Gaussian 09 GINC-KIMIK2031 CBGUSER 000096828 EM64L-G09RevD.01 28-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 159.0935032 0 1 AuxInfo=1/0/N:11,12,7,9,6,10,4,8,5,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:21FOO1C3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;s2;s4;s4;s1s5s6;s5s7;s3s4;s10;s2;s6;s7;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20679.inp" -scrdir="/scratch/" chk=000096828.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000096828 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 19 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 18.9984033 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 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 2 3 4 4 4 5 5 6 6 7 7 9 10 11 11 11 12 12 12 8 5 12 10 6 7 10 8 9 8 13 9 14 15 11 16 17 18 19 20 21 1.34 1.361 1.4268 1.2472 1.3949 1.3949 1.4544 1.3949 1.3949 1.3948 1.0867 1.3948 1.0855 1.0867 1.5248 1.093 1.093 1.0947 1.0948 1.0946 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 6 7 2 2 8 4 4 8 4 4 9 1 1 5 5 5 7 3 3 4 10 10 10 16 16 17 2 2 2 19 19 20 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 7 10 10 8 9 9 8 13 13 9 14 14 5 6 6 7 15 15 4 11 11 16 17 18 17 18 18 19 20 21 20 21 21 117.0749 119.9987 119.9999 120.0012 120.0292 119.9629 120.0078 120.0031 121.3892 118.6077 120.0021 122.4131 117.5848 120.2596 119.746 119.9944 119.9939 120.3392 119.6669 121.4472 118.2819 120.2708 110.2439 110.2438 109.0676 111.2593 107.9756 107.969 110.5116 110.5159 108.2655 110.1286 108.6713 108.6864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 5 5 5 7 7 10 10 6 6 10 10 6 6 7 7 2 2 9 9 2 2 8 8 4 4 13 13 4 4 14 14 3 3 3 4 4 4 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 10 10 5 5 12 12 12 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 9 9 9 9 8 8 8 8 9 9 9 9 11 11 11 11 11 11 8 9 19 20 21 8 13 8 13 9 14 9 14 3 11 3 11 1 6 1 6 7 15 7 15 1 5 1 5 5 15 5 15 16 17 18 16 17 18 -90.0025 90.0797 61.048 -61.1129 179.9571 -0.0053 179.9788 -179.868 0.1161 0.0004 -179.9931 179.863 -0.1304 -0.1622 179.8593 179.9752 -0.0034 0.0421 -179.9174 179.9598 0.0004 179.9125 -0.0339 -0.0053 -179.9517 -179.9547 0.005 0.0607 -179.9796 0.005 179.9517 179.9987 -0.0546 -118.315 118.4608 0.0769 61.6642 -61.56 -179.9439 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 104 126 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 21 21 21 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= 21189 LenC2= 3814 LenP2D= 13476. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 4.14D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00061 0.00435 0.00756 0.01261 0.01919 0.02001 0.02141 0.02152 0.02157 0.02166 0.02181 0.02294 0.02564 0.03502 0.06937 0.07292 0.10149 0.10490 0.13243 0.15229 0.15902 0.15988 0.16024 0.16085 0.16246 0.16415 0.16576 0.22179 0.22806 0.23006 0.24424 0.24766 0.25039 0.25369 0.25682 0.29173 0.30208 0.33032 0.34311 0.34388 0.34458 0.34493 0.34544 0.34883 0.35198 0.35282 0.35574 0.37058 0.42471 0.42907 0.45126 0.46926 0.48602 0.49850 0.51535 0.57188 0.85745 RFO step: Lambda=-9.74925508D-09. 1 2 0.00101757 0.00000082 0.00000055 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 2.67829 2.62159 2.79455 2.39553 2.68285 2.68877 2.83188 2.69196 2.68609 2.63570 2.06913 2.65211 2.06764 2.06720 2.88370 2.09019 2.09002 2.07927 2.08328 2.08415 2.07834 2.12213 2.06661 2.06483 2.15174 2.23409 2.00726 2.04183 2.09767 2.08096 2.10455 2.10790 2.10016 2.07513 2.09366 2.05463 2.13489 2.11746 2.04388 2.12185 2.10581 2.10535 2.07203 1.93912 1.93988 1.90139 1.87601 1.90306 1.90375 1.93878 1.93771 1.81437 1.91652 1.92778 1.92684 -0.03635 3.10843 1.08181 -1.05618 -3.12795 0.00100 -3.13879 3.14143 0.00164 -0.00216 3.14043 3.14066 0.00006 0.00062 -3.14075 3.14099 -0.00038 -0.00235 3.14142 3.13600 -0.00341 3.14099 -0.00180 0.00221 -3.14057 -3.13762 0.00184 0.00214 -3.14158 0.00051 -3.13984 3.14113 0.00078 -2.09082 2.10415 0.00601 1.05056 -1.03766 -3.13580 0.00000 0.00001 0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00004 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00002 0.00014 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00005 0.00001 0.00000 -0.00001 0.00003 -0.00006 -0.00001 -0.00011 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00006 0.00006 -0.00002 0.00001 0.00001 0.00000 -0.00003 0.00003 -0.00002 0.00000 0.00003 0.00000 0.00001 0.00002 -0.00005 0.00002 0.00000 -0.00018 0.00007 -0.00004 0.00005 0.00002 0.00008 0.00196 0.00178 -0.00049 -0.00048 -0.00058 -0.00006 -0.00017 -0.00001 -0.00013 0.00013 0.00006 0.00008 0.00001 0.00017 0.00019 0.00022 0.00024 0.00018 0.00006 0.00036 0.00024 -0.00001 0.00006 -0.00016 -0.00009 -0.00025 -0.00013 -0.00013 -0.00001 -0.00001 -0.00009 0.00005 -0.00002 -0.00012 -0.00007 -0.00009 -0.00014 -0.00009 -0.00011 -0.00001 0.00000 0.00004 -0.00001 0.00001 -0.00002 -0.00001 -0.00003 0.00001 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00007 -0.00007 0.00000 0.00000 0.00001 -0.00001 0.00005 -0.00004 0.00002 -0.00001 -0.00002 0.00003 -0.00002 -0.00002 0.00005 -0.00001 -0.00004 0.00003 -0.00009 -0.00002 0.00005 -0.00001 0.00003 0.00008 0.00016 0.00010 0.00008 0.00010 0.00001 0.00003 0.00002 0.00004 -0.00002 0.00002 -0.00004 0.00000 0.00008 0.00008 0.00010 0.00010 0.00003 0.00005 -0.00005 -0.00003 -0.00006 -0.00004 0.00001 0.00003 0.00004 0.00002 0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00004 -0.00021 -0.00028 -0.00021 -0.00021 -0.00028 -0.00020 0.00001 0.00002 0.00018 0.00000 0.00001 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00007 0.00000 -0.00014 0.00002 0.00001 -0.00002 -0.00004 0.00003 0.00001 -0.00002 0.00000 0.00003 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00003 0.00000 0.00000 0.00000 0.00001 -0.00004 -0.00015 -0.00002 -0.00006 0.00010 0.00001 0.00010 0.00204 0.00194 -0.00039 -0.00040 -0.00048 -0.00005 -0.00015 0.00002 -0.00008 0.00011 0.00008 0.00004 0.00001 0.00025 0.00027 0.00032 0.00034 0.00021 0.00011 0.00031 0.00021 -0.00006 0.00002 -0.00015 -0.00007 -0.00021 -0.00011 -0.00011 -0.00001 0.00000 -0.00009 0.00002 -0.00006 -0.00033 -0.00035 -0.00029 -0.00035 -0.00036 -0.00031 2.67830 2.62162 2.79473 2.39553 2.68286 2.68875 2.83186 2.69193 2.68608 2.63570 2.06912 2.65212 2.06764 2.06719 2.88368 2.09018 2.09002 2.07927 2.08331 2.08408 2.07834 2.12199 2.06663 2.06484 2.15172 2.23406 2.00728 2.04184 2.09765 2.08096 2.10457 2.10790 2.10016 2.07512 2.09364 2.05464 2.13490 2.11744 2.04390 2.12184 2.10581 2.10533 2.07204 1.93915 1.93987 1.90140 1.87602 1.90308 1.90370 1.93863 1.93769 1.81432 1.91662 1.92780 1.92694 -0.03432 3.11037 1.08141 -1.05658 -3.12844 0.00095 -3.13893 3.14145 0.00156 -0.00205 3.14051 3.14070 0.00007 0.00088 -3.14048 3.14131 -0.00004 -0.00214 3.14153 3.13631 -0.00320 3.14092 -0.00178 0.00206 -3.14064 -3.13783 0.00173 0.00203 3.14159 0.00051 -3.13993 3.14115 0.00072 -2.09114 2.10380 0.00572 1.05021 -1.03803 -3.13611 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000007 0.004317 0.001018 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.449177e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 2 3 4 4 4 5 5 6 6 7 7 9 10 11 11 11 12 12 12 8 5 12 10 6 7 10 8 9 8 13 9 14 15 11 16 17 18 19 20 21 1.4173 1.3873 1.4788 1.2677 1.4197 1.4228 1.4986 1.4245 1.4214 1.3948 1.0949 1.4034 1.0941 1.0939 1.526 1.1061 1.106 1.1003 1.1024 1.1029 1.0998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 6 6 7 2 2 8 4 4 8 4 4 9 1 1 5 5 5 7 3 3 4 10 10 10 16 16 17 2 2 2 19 19 20 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 7 10 10 8 9 9 8 13 13 9 14 14 5 6 6 7 15 15 4 11 11 16 17 18 17 18 18 19 20 21 20 21 21 121.5891 118.4082 118.3061 123.2857 128.0041 115.0073 116.9884 120.1877 119.2305 120.5817 120.7738 120.3302 118.896 119.958 117.7217 122.3202 121.3213 117.1058 121.5728 120.6538 120.6276 118.7186 111.1032 111.1468 108.9417 107.4877 109.0376 109.0766 111.0841 111.0224 103.9559 109.8086 110.4539 110.3997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 5 5 5 7 7 10 10 6 6 10 10 6 6 7 7 2 2 9 9 2 2 8 8 4 4 13 13 4 4 14 14 3 3 3 4 4 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 10 5 5 12 12 12 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 9 9 9 9 8 8 8 8 9 9 9 9 11 11 11 11 11 8 9 19 20 21 8 13 8 13 9 14 9 14 3 11 3 11 1 6 1 6 7 15 7 15 1 5 1 5 5 15 5 15 16 17 18 16 17 -2.083 178.0998 61.9829 -60.5146 -179.2186 0.0574 -179.8392 179.9907 0.0941 -0.1235 179.9332 179.9468 0.0035 0.0358 -179.9517 179.9655 -0.0219 -0.1344 179.9904 179.6797 -0.1955 179.9653 -0.1031 0.1269 -179.9414 -179.7725 0.1054 0.1226 180.0005 0.0292 -179.8994 179.9734 0.0447 -119.795 120.5589 0.3442 60.1925 -59.4537 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 159.0935032 AuxInfo=1/0/N:11,12,7,9,6,10,4,8,5,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:21FOO1C3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;s2;s4;s4;s1s5s6;s5s7;s3s4;s10;s2;s6;s7;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.751279 0.000000 5.034874 6.345642 0.000000 3.636687 4.150609 2.358688 0.000000 2.371709 1.360967 5.009014 2.789643 0.000000 2.365542 3.658597 2.806217 1.394880 2.415873 0.000000 4.129768 3.658101 3.607808 1.394909 2.415899 2.416013 0.000000 1.339994 2.387035 4.199812 2.415989 1.394868 1.394821 2.789783 0.000000 3.640770 2.386269 4.772844 2.416003 1.394903 2.789776 1.394822 2.416107 0.000000 4.833280 5.605025 1.247163 1.454417 4.244058 2.467743 2.467783 3.746780 3.746805 0.000000 6.197227 6.508124 2.383779 2.583809 5.182784 3.860596 2.922547 4.999718 4.316711 1.524777 0.000000 3.378646 1.426835 7.101877 4.966246 2.378192 4.462264 4.462151 3.226190 3.225988 6.382686 7.257559 0.000000 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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 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 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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 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 1.13093 0.86134 1.02550 0.90762 1.33143 1.21662 1.39408 0.42651 0.36791 0.49169 1.13215 0.85961 0.93059 0.88763 1.00401 1.38045 1.10585 0.16928 0.46917 0.32505 1.13251 0.85918 0.97484 0.86055 1.30030 1.13071 0.94689 0.40428 0.25880 0.34931 1.17428 0.81386 0.75820 0.40364 0.92028 0.92834 0.80239 -0.09228 -0.32538 0.22037 1.17434 0.81395 0.77170 0.29703 0.79610 0.95399 0.82935 -0.03063 0.00607 0.20241 1.17430 0.81400 0.75021 0.56875 0.91264 0.97132 0.76344 0.14295 0.19607 0.21850 1.17434 0.81397 0.75190 0.56172 0.93484 0.94483 0.75591 0.05306 0.10482 0.23771 1.17436 0.81388 0.77744 0.26585 0.89977 0.79121 0.85785 -0.00409 0.01551 0.19363 1.17433 0.81401 0.75216 0.52416 0.93101 0.93588 0.77524 0.05391 0.15204 0.24106 1.17459 0.81381 0.79510 0.31445 0.92884 0.88146 0.67356 0.06453 0.06769 0.17323 1.17417 0.81424 0.72764 0.71016 0.92083 0.90527 0.92667 0.23467 0.18530 0.19657 1.17431 0.81433 0.74896 0.67514 0.90880 0.97547 0.77507 0.17135 0.18573 0.10156 0.50710 0.18896 0.52018 0.22407 0.51464 0.22617 0.51016 0.25238 0.51028 0.25424 0.50822 0.22434 0.51787 0.25173 0.51875 0.26338 0.51608 0.24065 -1.4813 -4.1146 1.4948 4.6215 -70.6186 -68.3371 -69.7060 -5.4591 -7.1669 -0.8776 -1.0647 1.2168 -0.1521 -5.4591 -7.1669 -0.8776 -49.8636 1.3244 -4.9903 -4.5218 -36.3582 17.0516 -1.0371 6.6950 -2.2035 0.6202 -2248.6146 -562.9215 -129.0582 -65.8398 -64.9915 16.0667 4.1452 17.4704 0.4050 -522.9746 -406.0812 -118.9012 -14.7007 0.8386 -1.9326 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 159.0935032 AuxInfo=1/0/N:11,12,7,9,6,10,4,8,5,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:21FOO1C3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;s2;s4;s4;s1s5s6;s5s7;s3s4;s10;s2;s6;s7;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.989486 0.000000 5.051728 6.485090 0.000000 3.717605 4.252249 2.406191 0.000000 2.460562 1.387287 5.106368 2.870348 0.000000 2.406894 3.782608 2.822587 1.419706 2.469645 0.000000 4.215275 3.677792 3.709193 1.422833 2.462535 2.441732 0.000000 1.417289 2.527334 4.217078 2.439727 1.424522 1.394753 2.798327 0.000000 3.733127 2.369003 4.863294 2.457128 1.421417 2.816657 1.403438 2.426411 0.000000 4.910542 5.750797 1.267658 1.498568 4.368089 2.505781 2.571096 3.793896 3.850430 0.000000 6.281673 6.625877 2.430351 2.602305 5.303493 3.890760 3.016364 5.041786 4.419787 1.525987 0.000000 2.770335 1.478812 7.254951 5.254857 2.502147 4.435662 4.958496 3.042432 3.758042 6.720888 7.776994 0.000000 2.629683 4.687867 2.479511 2.175463 3.459778 1.094937 3.434331 2.167525 3.911593 2.689710 4.207662 5.111145 0.000000 5.309393 4.525573 4.071804 2.189503 3.442815 3.440423 1.094149 3.892360 2.156581 2.814732 2.659717 5.893732 4.348401 0.000000 4.606553 2.522276 5.845883 3.457510 2.152676 3.910234 2.184932 3.408469 1.093913 4.751851 5.075717 4.000695 5.005148 2.505041 0.000000 6.541098 6.588034 3.158871 2.904499 5.334009 4.235739 2.990139 5.249434 4.327526 2.183456 1.106082 7.813514 4.680622 2.449393 4.854051 0.000000 6.539543 6.579325 3.163392 2.899927 5.325941 4.233329 2.981041 5.245084 4.317759 2.183936 1.105990 7.796276 4.681739 2.437967 4.842517 1.783773 0.000000 7.061995 7.659274 2.529471 3.510344 6.312926 4.656327 4.097174 5.913452 5.499135 2.151593 1.100300 8.755019 4.756897 3.751574 6.175504 1.796673 1.797034 0.000000 2.512657 2.138966 7.183090 5.352845 2.843140 4.398544 5.233085 3.053146 4.159297 6.761970 7.905279 1.102426 4.942761 6.214360 4.531135 7.893784 8.075893 8.836562 0.000000 2.552312 2.138551 7.169111 5.333889 2.832787 4.393302 5.206505 3.057495 4.134230 6.741601 7.877455 1.102886 4.945062 6.182573 4.501239 8.065835 7.844208 8.808490 1.804370 0.000000 3.863300 2.044742 8.281394 6.188084 3.341065 5.475503 5.719283 4.092110 4.407426 7.675752 8.640208 1.099810 6.194849 6.562517 4.395939 8.615131 8.597350 9.653601 1.808955 1.808739 0.000000 2.2036630 0.5096445 0.4161446 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= 134 135 135 135 135 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 21189 LenC2= 3799 LenP2D= 13350. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 4.97D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 135 135 135 135 135 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -597.675921739588 -597.664636552212 0.011285187376 -597.824113190462 -0.159476638250 -597.853649125266 -0.029535934804 -597.884098866429 -0.030449741163 -597.886926698308 -0.002827831879 -597.887162279585 -0.000235581277 -597.887187461998 -0.000025182413 -597.887191069896 -0.000003607899 -597.887269240712 -0.000078170815 -597.887269264542 -0.000000023830 -597.887269364904 -0.000000100363 -597.887269416707 -0.000000051803 -597.887269429327 -0.000000012621 -597.887269429716 -0.000000000388 -597.887269429721 -0.000000000005 -597.887269429716 0.000000000005 -597.887269430 17 5.959211544588e+02 -2.751559155665e+03 8.821527058941e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418556. IVT= 77380 IEndB= 77380 NGot= 939524096 MDV= 893448281 LenX= 893448281 LenY= 893428796 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.82799322e-01 -1.61879719e+00 5.88082640e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 9 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.028214416 0.036333438 0.000828910 -0.022306451 -0.001366105 -0.028806633 0.009969897 0.030334557 0.002508679 0.000403934 -0.006321554 0.000121606 -0.000371972 -0.007160421 0.003760723 -0.011131587 0.017094065 -0.000754092 -0.008580554 -0.016046985 -0.002304330 0.037801360 -0.021233598 0.000407820 0.006350707 -0.009055307 0.000091883 0.023537696 -0.011706596 0.001084641 -0.000299431 0.005266111 0.000249987 -0.010806700 -0.000003575 0.013722828 0.006032720 0.003596400 0.000512344 0.006012437 -0.002184056 0.000176106 -0.005878723 -0.002890164 -0.001015490 -0.001875372 -0.008279012 -0.004127059 -0.002355162 -0.008716226 0.002879288 0.002818505 0.003398242 0.000396424 0.000350173 0.005759033 0.007189426 0.002281385 -0.006704142 0.006890373 -0.003738448 -0.000114103 -0.003813435 0.037801360 0.011887394 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -597.905216564506 -597.905265464089 -0.000048899583 -597.905265621702 -0.000000157613 -597.905332495848 -0.000066874146 -597.905331071890 0.000001423958 -597.905332751358 -0.000001679468 -597.905332749730 0.000000001628 -597.905332775314 -0.000000025583 -597.905332776411 -0.000000001097 -597.905332776436 -0.000000000025 -597.905332776449 -0.000000000013 -597.905332776 11 5.950878338592e+02 -2.727057602596e+03 8.705283416900e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418556. IVT= 77380 IEndB= 77380 NGot= 939524096 MDV= 893448281 LenX= 893448281 LenY= 893428796 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= 9591 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 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 -24.286446 -18.816202 -18.752644 -10.003655 -9.997592 -9.992238 -9.960207 -9.930521 -9.929859 -9.928223 -9.927131 -9.902016 -1.113966 -0.990018 -0.947114 -0.803602 -0.720532 -0.703224 -0.674990 -0.649181 -0.583605 -0.570976 -0.516890 -0.491566 -0.466653 -0.454380 -0.430962 -0.429314 -0.403599 -0.401625 -0.396256 -0.393137 -0.380805 -0.364182 -0.352030 -0.347396 -0.337293 -0.331331 -0.323339 -0.293739 -0.288958 -0.242733 -0.212770 -0.203461 -0.096272 -0.054560 -0.007816 0.003643 0.048037 0.084593 0.095934 0.098546 0.108444 0.130896 0.137262 0.144586 0.151332 0.167876 0.169830 0.171087 0.184973 0.196956 0.211956 0.218037 0.233546 0.242709 0.245823 0.262163 0.271735 0.272064 0.281645 0.307789 0.309112 0.326329 0.329881 0.338866 0.354429 0.365892 0.373861 0.386270 0.393966 0.402402 0.411556 0.417146 0.437687 0.451438 0.454957 0.475325 0.490573 0.514083 0.564898 0.571435 0.594828 0.621844 0.638619 0.672817 0.732404 0.739581 0.762081 0.773584 0.794427 0.846568 0.862631 0.888605 0.897156 0.905158 0.935924 0.948678 0.975896 0.994891 1.030867 1.052314 1.059552 1.061616 1.072368 1.104060 1.109709 1.126688 1.162700 1.251056 1.313722 1.341701 1.425001 1.654153 1.743369 1.925907 22.240457 22.474591 22.501462 22.539336 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2.830183 2.676003 2.976149 2.984561 3.167208 2.743607 2.991950 2.951242 2.950954 2.899932 2.532298 2.838718 2.638653 2.760456 2.790117 2.897730 2.981774 2.777392 2.999851 2.666475 2.912844 2.901754 5.135862 5.414436 6.431883 57.409839 57.412534 57.391330 57.406160 57.403734 57.395076 57.384410 57.399825 57.382631 105.841918 105.844776 135.434598 5.950878338592D+02 PT1539.900S 2017-06-28T23:14:56.000+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 F O O C C C C C C C C C H H H H H H H H H -0.153621 -0.263794 -0.217390 0.396290 0.185689 -0.512159 -0.333092 0.214592 -0.353808 0.112738 -0.795508 -0.530719 0.303943 0.255752 0.259191 0.237456 0.235475 0.267439 0.230394 0.217866 0.243265 0.00000 -9.99224 -9.96021 -9.93052 -9.92986 -9.92822 -9.92713 -9.90202 -1.11397 -0.99002 -0.94711 -0.80360 -0.72053 -0.70322 -0.67499 -0.64918 -0.58361 -0.57098 -0.51689 -0.49157 -0.46665 -0.45438 -0.43096 -0.42931 -0.40360 -0.40163 -0.39626 -0.39314 -0.38080 -0.36418 -0.35203 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6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 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 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 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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 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 1.13098 0.86133 1.02434 0.92261 1.30639 1.22239 1.38757 0.44046 0.41219 0.50321 1.13232 0.85939 0.94493 0.89701 0.96374 1.17952 1.28851 0.15736 0.37293 0.46225 1.13255 0.85915 0.97659 0.86822 1.31784 1.07931 0.96480 0.42968 0.24667 0.35514 1.17436 0.81394 0.75216 0.45819 0.89846 0.90376 0.80741 -0.07843 -0.27660 0.20861 1.17443 0.81402 0.77472 0.31661 0.78733 0.92946 0.82307 -0.02928 0.03339 0.19794 1.17434 0.81399 0.75108 0.58442 0.90375 0.95925 0.76496 0.12612 0.19157 0.21593 1.17438 0.81401 0.75179 0.56928 0.92765 0.92308 0.76108 0.07333 0.10184 0.23666 1.17446 0.81392 0.77096 0.33230 0.86694 0.76851 0.87192 -0.03674 -0.00795 0.21152 1.17434 0.81408 0.75018 0.54329 0.91530 0.92007 0.79250 0.02471 0.15209 0.23688 1.17465 0.81386 0.79334 0.33985 0.91830 0.85762 0.67546 0.06610 0.06238 0.17235 1.17420 0.81427 0.72586 0.71958 0.91274 0.90742 0.91773 0.22286 0.19435 0.19864 1.17437 0.81430 0.75199 0.68769 0.79224 0.87138 0.96415 0.11821 0.14114 0.19236 0.50149 0.19704 0.51628 0.23677 0.50997 0.23081 0.50476 0.25779 0.50488 0.25810 0.50572 0.23197 0.51153 0.24806 0.51154 0.25004 0.51315 0.25000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 F O O C C C C C C C C C H H H H H H H H H -0.211471 -0.257935 -0.229929 0.338132 0.178315 -0.485427 -0.333104 0.234175 -0.323450 0.126081 -0.787641 -0.507829 0.301468 0.246944 0.259213 0.237445 0.237018 0.262309 0.240416 0.238423 0.236845 0.00000 -8.83866811e-01 -1.19984917e+00 -1.97781066e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2466 -3.0497 -0.5027 3.8211 -63.2031 -71.1224 -70.3576 -10.5573 -3.8120 -0.2672 5.0246 -2.8947 -2.1299 -10.5573 -3.8120 -0.2672 -72.0997 28.5826 -41.8512 -0.1882 -14.3124 -14.3144 -3.6586 15.8005 -19.6881 0.0522 -2277.5979 -556.7063 -136.0994 -122.2609 16.5768 -19.7353 -41.0708 72.9519 -46.8508 -571.7809 -438.0523 -124.3782 -30.7702 30.3639 -6.6680 0 -597.9053328 8.066E-9 1.11E-5 3.7356523,-2.1521535,-1.5834988,-7.8491311,-2.8340947,-0.1986529 C01 [X(C9H9F1O2)] -0.8838668 -1.1998492 -0.1977811 @ -0.000008163 -0.000007219 -0.000000321 0.000007330 -0.000031400 -0.000017658 -0.000003730 -0.000005042 0.000002600 -0.000008127 -0.000010208 -0.000004303 0.000026984 0.000008039 0.000006015 -0.000003941 0.000013380 -0.000000638 0.000021376 0.000013992 0.000002485 -0.000007737 -0.000013662 -0.000003061 -0.000015253 0.000000734 0.000003583 -0.000001256 0.000007729 0.000003012 -0.000006190 0.000006134 -0.000008234 -0.000023029 0.000032970 0.000033724 -0.000001232 -0.000002489 -0.000001688 -0.000000971 -0.000000111 0.000002788 0.000006948 -0.000001676 0.000000187 0.000003149 0.000004026 0.000005253 0.000004646 0.000006536 0.000005409 0.000002144 0.000004104 0.000003483 0.000001587 -0.000007112 -0.000013664 0.000003528 -0.000010773 -0.000013732 0.000001938 -0.000007954 -0.000005240 159.0935032 AuxInfo=1/0/N:11,12,7,9,6,10,4,8,5,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:21FOO1C3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;s2;s4;s4;s1s5s6;s5s7;s3s4;s10;s2;s6;s7;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000096828 EM64L-G09RevD.01 28-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C9H9FO2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 159.0935032 0 1 AuxInfo=1/0/N:11,12,7,9,6,10,4,8,5,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:21FOO1C3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;s2;s4;s4;s1s5s6;s5s7;s3s4;s10;s2;s6;s7;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8402.inp" -scrdir="/scratch/" chk=000096828-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 000096828 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 19 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 18.9984033 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 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000211 0.000045 0.063088 0.019349 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.296581e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 663.5361295647 138 324 138 44 44 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 21 21 21 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 0 159.0935032 AuxInfo=1/0/N:11,12,7,9,6,10,4,8,5,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:21FOO1C3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;s2;s4;s4;s1s5s6;s5s7;s3s4;s10;s2;s6;s7;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.989485 0.000000 5.051728 6.485089 0.000000 3.717605 4.252249 2.406191 0.000000 2.460562 1.387286 5.106368 2.870349 0.000000 2.406895 3.782608 2.822586 1.419705 2.469646 0.000000 4.215274 3.677791 3.709193 1.422834 2.462535 2.441732 0.000000 1.417289 2.527334 4.217078 2.439727 1.424522 1.394754 2.798327 0.000000 3.733126 2.369003 4.863294 2.457129 1.421417 2.816657 1.403438 2.426412 0.000000 4.910542 5.750796 1.267659 1.498568 4.368090 2.505781 2.571096 3.793897 3.850430 0.000000 6.281672 6.625876 2.430351 2.602305 5.303493 3.890760 3.016364 5.041786 4.419787 1.525986 0.000000 2.770335 1.478812 7.254951 5.254857 2.502147 4.435663 4.958496 3.042432 3.758041 6.720888 7.776993 0.000000 2.629683 4.687866 2.479511 2.175463 3.459778 1.094936 3.434330 2.167525 3.911593 2.689711 4.207661 5.111144 0.000000 5.309392 4.525572 4.071804 2.189502 3.442815 3.440423 1.094149 3.892360 2.156580 2.814731 2.659716 5.893732 4.348401 0.000000 4.606552 2.522275 5.845883 3.457510 2.152676 3.910234 2.184932 3.408469 1.093913 4.751851 5.075717 4.000694 5.005147 2.505041 0.000000 6.541097 6.588033 3.158871 2.904498 5.334009 4.235738 2.990138 5.249433 4.327526 2.183455 1.106082 7.813514 4.680622 2.449393 4.854051 0.000000 6.539543 6.579325 3.163392 2.899928 5.325942 4.233329 2.981042 5.245085 4.317759 2.183936 1.105990 7.796277 4.681739 2.437968 4.842517 1.783773 0.000000 7.061995 7.659273 2.529472 3.510344 6.312926 4.656327 4.097174 5.913451 5.499135 2.151592 1.100300 8.755018 4.756897 3.751574 6.175504 1.796672 1.797034 0.000000 2.512656 2.138965 7.183090 5.352845 2.843139 4.398545 5.233085 3.053146 4.159297 6.761970 7.905279 1.102425 4.942761 6.214360 4.531135 7.893783 8.075893 8.836562 0.000000 2.552311 2.138551 7.169111 5.333889 2.832787 4.393302 5.206504 3.057494 4.134229 6.741601 7.877455 1.102885 4.945061 6.182572 4.501239 8.065834 7.844208 8.808489 1.804369 0.000000 3.863300 2.044742 8.281393 6.188084 3.341065 5.475503 5.719283 4.092110 4.407426 7.675752 8.640207 1.099810 6.194848 6.562517 4.395938 8.615130 8.597350 9.653600 1.808955 1.808739 0.000000 C9H9FO2 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 0 159.0935032 AuxInfo=1/0/N:11,12,7,9,6,10,4,8,5,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:21FOO1C3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;s2;s4;s4;s1s5s6;s5s7;s3s4;s10;s2;s6;s7;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 2.2036634 0.5096446 0.4161446 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= 21189 LenC2= 3799 LenP2D= 13350. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 4.97D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 135 135 135 135 135 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -597.697940441512 -597.644575934962 0.053364506550 -597.839254993461 -0.194679058499 -597.864175860927 -0.024920867466 -597.900927743340 -0.036751882413 -597.905054266172 -0.004126522832 -597.905358196185 -0.000303930013 -597.905401094056 -0.000042897871 -597.905411886333 -0.000010792277 -597.905313552212 0.000098334122 -597.905313593207 -0.000000040995 -597.905313645327 -0.000000052120 -597.905313692925 -0.000000047598 -597.905313701979 -0.000000009054 -597.905313702414 -0.000000000435 -597.905313702467 -0.000000000053 -597.905313702482 -0.000000000015 -597.905313702 17 5.950878678896e+02 -2.727057610541e+03 8.705282993842e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47418784. IVT= 77608 IEndB= 77608 NGot= 939524096 MDV= 893448053 LenX= 893448053 LenY= 893428568 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= 9591 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47347530. 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 6.27D-15 1.52D-09 XBig12= 4.76D+02 1.86D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 6.27D-15 1.52D-09 XBig12= 1.66D+02 2.54D+00. 63 vectors produced by pass 2 Test12= 6.27D-15 1.52D-09 XBig12= 8.60D-01 8.86D-02. 63 vectors produced by pass 3 Test12= 6.27D-15 1.52D-09 XBig12= 3.41D-04 2.08D-03. 46 vectors produced by pass 4 Test12= 6.27D-15 1.52D-09 XBig12= 4.30D-08 2.97D-05. 7 vectors produced by pass 5 Test12= 6.27D-15 1.52D-09 XBig12= 7.27D-12 6.69D-07. 2 vectors produced by pass 6 Test12= 6.27D-15 1.52D-09 XBig12= 1.37D-15 4.51D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 307 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 109.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 171.734 4.912 105.451 0.031 0.071 51.766 327.629 37.656 236.315 0.545 0.335 77.625 (Enter /mnt/data/applications/G09/g09/l716.exe) PT661.400S 2017-06-28T23:17:45.000+02:00 -24.28646 -18.81621 -18.75264 -10.00365 -9.99758 -9.99223 -9.96022 -9.93052 -9.92986 -9.92822 -9.92713 -9.90201 -1.11397 -0.99003 -0.94711 -0.80360 -0.72053 -0.70322 -0.67499 -0.64918 -0.58360 -0.57098 -0.51689 -0.49157 -0.46665 -0.45438 -0.43097 -0.42931 -0.40360 -0.40162 -0.39626 -0.39314 -0.38080 -0.36418 -0.35203 -0.34740 -0.33730 -0.33133 -0.32334 -0.29374 -0.28896 -0.24274 -0.21277 -0.20346 -0.09627 -0.05455 -0.00782 0.00365 0.04803 0.08459 0.09593 0.09853 0.10844 0.13089 0.13726 0.14458 0.15133 0.16787 0.16983 0.17107 0.18498 0.19696 0.21193 0.21800 0.23354 0.24268 0.24579 0.26216 0.27168 0.27204 0.28163 0.30778 0.30909 0.32632 0.32990 0.33884 0.35443 0.36589 0.37389 0.38627 0.39398 0.40243 0.41154 0.41715 0.43771 0.45144 0.45497 0.47532 0.49059 0.51409 0.56491 0.57144 0.59483 0.62185 0.63866 0.67284 0.73241 0.73957 0.76207 0.77358 0.79443 0.84657 0.86263 0.88859 0.89716 0.90515 0.93594 0.94864 0.97589 0.99487 1.03088 1.05231 1.05954 1.06161 1.07235 1.10408 1.10973 1.12665 1.16268 1.25103 1.31370 1.34170 1.42499 1.65416 1.74338 1.92591 22.24046 22.47459 22.50145 22.53934 22.56210 22.60369 22.64220 22.69312 22.75565 41.53103 41.54014 52.98013 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 F O O C C C C C C C C C H H H H H H H H H -0.211475 -0.257935 -0.229921 0.338314 0.178394 -0.485651 -0.333138 0.234209 -0.323537 0.126033 -0.787592 -0.507922 0.301539 0.246964 0.259233 0.237433 0.237013 0.262301 0.240435 0.238449 0.236854 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 F O O C C C C C C C C C -0.211475 -0.257935 -0.229921 0.338314 0.178394 -0.184112 -0.086173 0.234209 -0.064304 0.126033 -0.050845 0.207816 0.00000 -8.67108001e-01 -1.22798251e+00 2.26729496e-02 1.71733962e+02 4.91181436e+00 1.05450707e+02 3.05355775e-02 7.11373398e-02 5.17659134e+01 -10.1109 -9.8598 -1.8972 -0.0012 -0.0010 -0.0004 26.1605 60.3262 102.5216 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 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 26.1317 60.3000 102.5182 132.8776 156.3752 184.9311 208.4496 244.3545 287.6174 307.1066 350.7090 381.8847 450.3461 508.2929 517.0580 548.7673 566.2668 630.0513 668.2695 708.1326 713.6998 822.5320 869.7388 913.2057 954.8011 961.9185 968.8940 1023.7279 1058.6063 1103.1216 1107.5028 1155.0832 1165.3291 1223.4690 1268.6864 1285.7202 1363.2350 1374.6712 1425.5599 1440.3079 1447.2532 1461.5110 1463.2856 1465.4166 1494.5180 1558.0752 1589.2216 1621.4936 2984.2326 3002.0393 3068.5875 3109.2375 3125.4721 3137.5292 3154.3003 3163.3547 3175.9455 3.2670 4.4071 4.7841 1.0512 4.7385 1.7560 1.9160 4.3799 4.9204 5.8360 7.8882 4.2504 3.3869 5.4215 3.7046 4.9750 5.3313 3.2465 5.1381 6.0152 3.6419 1.3944 5.7184 1.3871 1.3343 2.4367 4.3940 1.8306 1.8470 3.0222 1.2485 1.5823 1.3845 1.7412 2.4492 3.3257 1.5451 3.2254 2.7262 1.5306 1.1190 1.0499 1.0509 1.0591 2.8640 7.8307 8.0480 7.2366 1.0375 1.0293 1.0970 1.1055 1.0990 1.1046 1.0876 1.0919 1.0968 0.0013 0.0094 0.0296 0.0109 0.0683 0.0354 0.0491 0.1541 0.2398 0.3243 0.5716 0.3652 0.4047 0.8253 0.5835 0.8827 1.0072 0.7593 1.3519 1.7772 1.0930 0.5558 2.5486 0.6815 0.7167 1.3284 2.4303 1.1304 1.2195 2.1668 0.9022 1.2439 1.1078 1.5357 2.3226 3.2392 1.6917 3.5911 3.2643 1.8708 1.3810 1.3213 1.3258 1.3400 3.7691 11.2002 11.9759 11.2103 5.4440 5.4657 6.0860 6.2966 6.3250 6.4068 6.3757 6.4374 6.5179 6.0054 4.1105 4.7125 0.2625 5.4228 0.2388 0.4891 3.0133 0.6425 0.5327 0.1087 6.3998 3.9941 2.4459 0.0026 34.3269 8.2154 6.8933 5.8064 16.0579 3.7499 44.3382 43.4066 28.3317 0.8950 6.4463 55.4922 1.3608 18.7403 43.7043 0.2647 19.3310 10.5579 9.7714 166.7515 399.7271 10.7561 178.1274 24.2974 43.1746 18.0095 20.9254 14.2629 19.7147 85.5222 43.0303 219.0428 57.0277 3.6587 60.6202 12.8555 31.0932 16.2727 19.9164 5.1468 5.8676 5.5811 9 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 0.00 0.15 0.00 0.00 0.11 0.00 0.00 -0.08 0.00 0.00 0.01 0.00 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