Gaussian 09 GINC-KIMIK2027 CBGUSER 000082628 EM64L-G09RevD.01 12-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 172.09389999999996 0 1 AuxInfo=1/0/N:12,11,9,10,7,5,6,8,13,2,3,4,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:23OOOO1C3C3C3C3C3C3CCC3HHHHHHHHHH/rB:;;;s1;;s5;s2s6s7;s5;s6s9;s1;s11;s3s4s6;s7;s9;s10;s11;s11;s12;s12;s12;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10266.inp" -scrdir="/scratch/" chk=000082628.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 000082628 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 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 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 5 5 6 6 6 7 7 9 9 10 11 11 11 12 12 12 5 11 8 22 13 23 13 7 9 8 10 13 8 14 10 15 16 12 17 18 19 20 21 1.361 1.4267 1.3628 0.9703 1.3605 0.981 1.2341 1.3949 1.3948 1.3948 1.3949 1.4565 1.3948 1.0872 1.3949 1.086 1.0869 1.5138 1.0972 1.0956 1.0937 1.095 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 8 13 1 1 7 8 8 10 5 5 8 2 2 6 5 5 10 6 6 9 1 1 1 12 12 17 11 11 11 19 19 20 3 3 4 1 2 3 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 13 13 13 11 22 23 7 9 9 10 13 13 8 14 14 6 7 7 10 15 15 9 16 16 12 17 18 17 18 18 19 20 21 20 21 21 4 6 6 117.0746 110.6765 111.8491 120.0091 119.9882 120.0027 120.0019 120.8631 119.135 120.0052 119.9461 120.0487 120.8762 119.1309 119.9929 119.9926 122.3318 117.6578 120.0047 121.7159 118.2782 109.012 111.8499 109.1876 107.4159 109.7644 109.5806 110.9924 110.6115 110.633 108.7953 108.8224 106.869 122.2557 112.4018 125.3425 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 5 5 5 22 22 23 23 1 1 9 9 1 1 7 7 10 10 13 13 8 8 13 13 8 8 10 10 5 5 14 14 5 5 15 15 1 1 1 17 17 17 18 18 18 1 1 1 1 1 2 2 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 11 5 5 11 11 11 8 8 13 13 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 13 13 13 13 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 12 7 9 12 17 18 6 7 4 6 8 14 8 14 10 15 10 15 2 7 2 7 9 16 9 16 3 4 3 4 2 6 2 6 6 16 6 16 19 20 21 19 20 21 19 20 21 149.9745 -29.9997 -150.608 -31.9723 89.4841 -3.1251 176.9153 -0.0435 -179.9918 -179.9791 0.0042 -0.0049 179.9785 179.965 -1.6052 -0.0092 178.4206 -179.9783 -0.019 0.0621 -179.9787 0.0049 179.5992 179.9653 -0.4404 149.9063 -30.04 -30.0537 150.0 179.979 0.019 -0.0044 -179.9643 0.0092 -179.5989 -178.4929 1.899 -179.4052 -58.5408 59.6816 59.2191 -179.9164 -61.6941 -59.8545 61.0099 179.2323 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 115 138 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= 4851 NPrTT= 25056 LenC2= 4432 LenP2D= 15314. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 4.01D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00407 0.00587 0.01196 0.01872 0.01900 0.02126 0.02155 0.02156 0.02158 0.02160 0.02166 0.02169 0.02191 0.02215 0.04667 0.05596 0.05707 0.05746 0.05811 0.07026 0.11060 0.13699 0.14981 0.15886 0.15998 0.16000 0.16001 0.16033 0.16140 0.18835 0.21886 0.22296 0.22940 0.23721 0.24423 0.24744 0.25003 0.26626 0.29323 0.30993 0.33862 0.34119 0.34229 0.34282 0.34374 0.35111 0.35154 0.35262 0.35336 0.36604 0.41426 0.42633 0.44587 0.46291 0.46563 0.47114 0.49655 0.50872 0.51680 0.53073 0.56746 0.71449 0.88922 RFO step: Lambda=-6.47495005D-06. 1 2 3 0.00259449 0.00000490 0.00000000 0.00000392 0.00000054 0.00000054 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 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 2.63225 2.80011 2.60289 1.93015 2.62888 1.87923 2.42182 2.66722 2.70249 2.73068 2.68646 2.75137 2.66120 2.06398 2.64571 2.06452 2.06725 2.88280 2.09501 2.09480 2.08840 2.08477 2.08471 2.07029 1.88780 1.89730 2.00928 2.16283 2.11107 2.07501 2.06892 2.13925 2.09393 2.09768 2.09158 2.12785 2.06356 2.09178 2.07527 2.11764 2.09028 2.11930 2.06509 2.09880 1.86042 1.90523 1.90713 1.94537 1.94383 1.90102 1.92044 1.93138 1.93289 1.89361 1.89398 1.89053 2.09457 2.01818 2.17044 -3.14137 0.00195 -3.14021 -1.03687 1.04044 0.00235 -3.13883 0.00398 -3.14066 -3.13988 0.00098 0.00005 3.14090 3.14033 -0.00243 0.00055 3.14099 -3.14013 0.00105 0.00270 -3.13931 -0.00045 3.14037 3.13986 -0.00251 -3.14065 -0.00225 0.00222 3.14062 3.14034 -0.00085 -0.00052 3.14148 -0.00034 -3.14115 -3.14079 0.00159 -3.13331 -1.04081 1.05595 1.07252 -3.11817 -1.02141 -1.05453 1.03798 3.13473 0.00035 -0.00004 0.00094 -0.00045 0.00056 0.00005 -0.00061 0.00000 0.00001 -0.00052 -0.00011 -0.00043 -0.00003 -0.00006 -0.00013 -0.00004 -0.00001 0.00001 -0.00003 0.00005 -0.00002 -0.00004 -0.00006 0.00001 0.00042 -0.00009 -0.00003 -0.00004 0.00007 0.00015 -0.00085 0.00070 -0.00018 0.00011 0.00006 -0.00038 0.00029 0.00009 -0.00006 -0.00008 0.00014 -0.00007 -0.00007 0.00015 0.00000 0.00007 -0.00007 -0.00005 0.00009 -0.00003 -0.00006 0.00000 -0.00003 0.00002 0.00002 0.00004 0.00034 0.00017 -0.00051 -0.00001 -0.00004 0.00004 0.00002 -0.00002 -0.00015 -0.00018 -0.00011 0.00003 -0.00003 0.00000 0.00000 0.00003 0.00001 0.00004 -0.00002 0.00001 -0.00008 -0.00005 -0.00013 -0.00010 0.00003 0.00001 0.00008 0.00006 -0.00010 0.00005 -0.00014 0.00001 0.00006 0.00004 0.00004 0.00001 0.00001 0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00004 -0.00004 -0.00005 -0.00001 -0.00002 -0.00003 0.00000 -0.00010 0.00020 0.00006 0.00035 -0.00004 -0.00008 0.00010 0.00003 0.00005 -0.00018 0.00008 -0.00049 -0.00003 0.00002 -0.00001 -0.00001 -0.00001 -0.00006 -0.00007 -0.00007 -0.00003 0.00001 -0.00001 -0.00007 0.00160 -0.00019 0.00000 0.00002 -0.00002 0.00027 -0.00062 0.00035 0.00009 -0.00004 -0.00005 -0.00027 0.00045 -0.00018 0.00003 0.00010 -0.00013 -0.00018 0.00016 0.00003 -0.00019 -0.00028 0.00009 0.00012 -0.00004 0.00029 0.00008 0.00008 0.00002 -0.00008 -0.00002 -0.00010 0.00036 0.00043 -0.00079 -0.00233 -0.00239 0.00185 0.00173 0.00197 -0.00150 -0.00157 0.00082 0.00146 -0.00019 0.00007 -0.00013 0.00013 -0.00012 -0.00050 -0.00019 -0.00056 -0.00076 -0.00069 -0.00058 -0.00051 0.00038 0.00018 0.00019 -0.00001 -0.00014 0.00053 0.00005 0.00072 0.00064 0.00057 0.00038 0.00031 0.00006 0.00026 0.00043 0.00063 0.00052 0.00053 0.00048 0.00091 0.00092 0.00087 0.00049 0.00050 0.00045 0.00101 -0.00017 0.00136 -0.00142 0.00124 0.00035 -0.00063 0.00003 0.00014 -0.00026 -0.00019 0.00045 0.00012 -0.00015 -0.00013 -0.00001 0.00006 0.00032 0.00011 0.00038 0.00009 -0.00006 -0.00007 0.00037 -0.00212 -0.00017 -0.00033 -0.00012 0.00045 -0.00036 -0.00118 0.00154 -0.00085 0.00056 0.00029 -0.00048 -0.00028 0.00076 -0.00022 -0.00087 0.00109 0.00022 -0.00095 0.00073 0.00041 0.00116 -0.00085 -0.00016 0.00050 -0.00101 -0.00065 -0.00006 -0.00015 0.00015 0.00003 0.00070 0.00004 -0.00047 0.00043 0.00090 -0.00071 0.00141 0.00210 0.00105 -0.00118 -0.00165 -0.00573 -0.00285 -0.00105 -0.00087 0.00051 0.00070 0.00113 0.00301 -0.00057 0.00130 -0.00065 -0.00017 -0.00264 -0.00216 0.00010 0.00034 0.00217 0.00241 -0.00271 0.00031 -0.00478 -0.00175 0.00033 -0.00013 0.00014 -0.00032 0.00026 0.00002 -0.00158 -0.00182 -0.00210 -0.00237 -0.00163 -0.00367 -0.00394 -0.00320 -0.00261 -0.00288 -0.00213 0.00090 0.00003 0.00143 -0.00107 0.00120 0.00027 -0.00053 0.00006 0.00018 -0.00044 -0.00011 -0.00004 0.00009 -0.00013 -0.00014 -0.00002 0.00004 0.00025 0.00004 0.00030 0.00006 -0.00005 -0.00008 0.00030 -0.00052 -0.00035 -0.00032 -0.00010 0.00043 -0.00010 -0.00180 0.00190 -0.00075 0.00052 0.00024 -0.00075 0.00016 0.00058 -0.00019 -0.00077 0.00096 0.00003 -0.00079 0.00076 0.00021 0.00088 -0.00076 -0.00004 0.00046 -0.00073 -0.00057 0.00002 -0.00012 0.00007 0.00001 0.00060 0.00040 -0.00003 -0.00036 -0.00142 -0.00310 0.00327 0.00383 0.00302 -0.00268 -0.00322 -0.00491 -0.00139 -0.00125 -0.00080 0.00037 0.00083 0.00101 0.00251 -0.00076 0.00074 -0.00141 -0.00086 -0.00322 -0.00267 0.00048 0.00051 0.00236 0.00240 -0.00285 0.00084 -0.00472 -0.00103 0.00097 0.00044 0.00052 -0.00001 0.00032 0.00028 -0.00116 -0.00119 -0.00158 -0.00184 -0.00115 -0.00276 -0.00302 -0.00233 -0.00212 -0.00238 -0.00169 2.63315 2.80015 2.60432 1.92907 2.63008 1.87950 2.42129 2.66727 2.70268 2.73024 2.68635 2.75133 2.66129 2.06386 2.64557 2.06450 2.06729 2.88306 2.09505 2.09511 2.08846 2.08471 2.08463 2.07059 1.88728 1.89694 2.00896 2.16273 2.11150 2.07492 2.06712 2.14115 2.09318 2.09819 2.09181 2.12710 2.06372 2.09236 2.07508 2.11687 2.09124 2.11933 2.06430 2.09955 1.86063 1.90612 1.90636 1.94533 1.94429 1.90029 1.91988 1.93140 1.93276 1.89368 1.89399 1.89114 2.09496 2.01814 2.17008 3.14039 -0.00115 -3.13694 -1.03304 1.04346 -0.00033 3.14114 -0.00093 3.14113 -3.14113 0.00018 0.00042 -3.14145 3.14134 0.00008 -0.00020 -3.14146 -3.14154 0.00018 -0.00052 3.14120 0.00004 3.14089 -3.14096 -0.00011 3.13969 -0.00141 -0.00250 3.13959 3.14131 -0.00041 0.00000 3.14147 -0.00003 -3.14086 3.14124 0.00040 -3.13489 -1.04265 1.05480 1.06976 -3.12119 -1.02374 -1.05664 1.03560 3.13305 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000938 0.000213 0.009956 0.002595 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.964232e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 2 3 3 4 5 5 6 6 6 7 7 9 9 10 11 11 11 12 12 12 5 11 8 22 13 23 13 7 9 8 10 13 8 14 10 15 16 12 17 18 19 20 21 1.3929 1.4818 1.3774 1.0214 1.3911 0.9944 1.2816 1.4114 1.4301 1.445 1.4216 1.456 1.4082 1.0922 1.4 1.0925 1.0939 1.5255 1.1086 1.1085 1.1051 1.1032 1.1032 -DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0009|-DE/DX = -0.0005|-DE/DX = 0.0006|-DE/DX = 0.0001|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0004|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 5 8 13 1 1 7 8 8 10 5 5 8 2 2 6 5 5 10 6 6 9 1 1 1 12 12 17 11 11 11 19 19 20 3 3 4 1 2 3 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 13 13 13 11 22 23 7 9 9 10 13 13 8 14 14 6 7 7 10 15 15 9 16 16 12 17 18 17 18 18 19 20 21 20 21 21 4 6 6 118.6187 108.1631 108.707 115.1233 123.9209 120.9557 118.8896 118.5403 122.5701 119.9735 120.1881 119.8384 121.9169 118.233 119.8501 118.9042 121.3317 119.7641 121.4269 118.3208 120.2523 106.594 109.1618 109.2703 111.4614 111.3733 108.9204 110.0333 110.66 110.7463 108.4956 108.5168 108.3196 120.0098 115.6329 124.357 -DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0008|-DE/DX = 0.0007|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0005 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 11 11 5 5 5 22 22 23 23 1 1 9 9 1 1 7 7 10 10 13 13 8 8 13 13 8 8 10 10 5 5 14 14 5 5 15 15 1 1 1 17 17 17 18 18 1 1 1 1 1 2 2 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 5 5 11 11 11 8 8 13 13 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 13 13 13 13 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 7 9 12 17 18 6 7 4 6 8 14 8 14 10 15 10 15 2 7 2 7 9 16 9 16 3 4 3 4 2 6 2 6 6 16 6 16 19 20 21 19 20 21 19 20 180.0129 0.1117 -179.9206 -59.4086 59.6128 0.1344 180.1582 0.2278 180.0534 -179.9018 0.056 0.0027 -180.0395 179.9275 -0.1391 0.0317 -180.0348 -179.9159 0.0599 0.1548 180.1306 -0.0255 179.9302 -180.0993 -0.1436 180.054 -0.129 0.1275 179.9445 179.9281 -0.0486 -0.0299 179.9934 -0.0196 -179.9745 180.0459 0.091 -179.5257 -59.6341 60.5012 61.4506 -178.6578 -58.5225 -60.4198 59.4718 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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0.00528 0.00115 0.00011 0.00561 0.00664 -0.00126 -0.02591 -0.00408 0.01225 0.00004 0.00044 0.00007 0.00001 0.00006 -0.00145 0.00063 0.00032 0.00012 0.00180 0.00026 0.00042 0.00037 0.00006 0.00632 -0.00121 0.00244 0.00686 -0.01023 -0.01309 0.01641 0.00951 -0.05219 -0.06197 -0.02454 -0.02007 -0.05227 -0.04592 0.03791 -0.00204 -0.00343 -0.03334 -0.03537 -0.00266 -0.01443 -0.02102 0.02035 -0.04567 -0.02610 -0.01474 -0.07057 -0.00548 0.01266 0.00590 -0.01476 0.03392 -0.02773 0.01317 0.02078 -0.01013 0.05059 -0.22692 1.34013 0.09567 -0.32475 -0.03038 0.04930 0.27618 0.26494 -0.60777 -0.21866 -0.14285 -0.20623 -0.17671 -0.31699 0.38903 -0.03967 -0.00436 0.26370 -0.24242 -0.26520 0.41541 0.48338 0.10963 -0.07215 -0.07227 -0.43692 0.09271 0.00821 0.23181 -0.12027 0.17969 0.27975 -0.17731 0.18629 0.02935 -0.22156 0.05256 0.09164 0.36143 -0.18529 0.36111 -0.20261 0.10996 -0.40984 -0.03841 -0.06687 -0.04164 0.22852 0.05643 0.05597 0.08204 -0.01682 0.00620 0.17898 0.38591 -0.40189 -0.34649 0.31686 1.02251 1.01423 0.30999 0.53240 0.24634 -0.31659 -0.32289 -0.48275 -0.37340 1.04917 -0.21669 0.10817 0.14371 0.02231 0.63046 0.35081 -0.47599 0.26634 -0.20432 -0.41257 -0.39404 0.00851 -0.00719 0.11683 -0.01061 -0.18584 -0.34132 -0.04904 -0.09900 -0.03443 0.05687 -0.00735 -0.06712 -0.01455 0.00552 -0.05774 -0.00170 -0.02375 -0.01249 -0.00026 -0.00596 -0.00698 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13220 0.85947 0.93791 0.88675 1.00758 1.22054 1.25018 0.16430 0.35719 0.42255 1.13220 0.85953 0.94461 0.88019 1.04596 1.15338 1.29419 0.20417 0.37737 0.50883 1.13229 0.85945 0.95101 0.87273 1.08836 1.14298 1.24627 0.28777 0.34691 0.47993 1.13245 0.85925 0.96680 0.86144 1.21031 1.14555 1.04984 0.34278 0.34978 0.35745 1.17441 0.81399 0.78152 0.24488 0.79145 0.97148 0.79863 -0.04908 -0.13451 0.18935 1.17413 0.81398 0.74626 0.39400 0.88957 0.92931 0.87820 -0.03600 -0.14084 0.25510 1.17422 0.81410 0.74331 0.54277 0.90493 0.94388 0.82802 0.12326 0.19717 0.24835 1.17439 0.81387 0.77721 0.28133 0.91521 0.84566 0.80056 -0.01131 0.01050 0.17698 1.17424 0.81411 0.74404 0.52348 0.93174 0.92064 0.81976 0.06513 0.12432 0.28157 1.17437 0.81395 0.75386 0.56009 0.93141 0.94974 0.73981 0.03748 0.12886 0.21988 1.17433 0.81422 0.74800 0.58782 0.85519 0.84258 0.92344 0.05243 0.10798 0.15572 1.17419 0.81430 0.72701 0.67716 0.88205 0.92018 0.93390 0.13863 0.19305 0.22773 1.17453 0.81384 0.80491 0.19986 0.93911 0.78881 0.76174 0.15565 0.10819 0.15070 0.50889 0.21077 0.51924 0.22457 0.51594 0.22016 0.51866 0.26636 0.52163 0.26452 0.51189 0.27655 0.51235 0.25463 0.51190 0.25670 0.47818 0.14411 0.47720 0.13732 1.4154 -3.5397 0.1321 3.8145 -61.7491 -74.8858 -79.1354 2.6655 6.5463 -1.6150 10.1743 -2.9623 -7.2120 2.6655 6.5463 -1.6150 -24.0749 -11.6838 -2.4551 -9.8534 -43.7176 -10.4045 -4.3592 2.2719 0.4498 5.6464 -2880.5209 -626.4853 -142.1242 109.5744 92.8182 31.7980 -1.4662 -17.7994 0.1379 -570.4021 -576.7485 -132.0968 -12.2010 -10.8146 1.7274 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.09389999999996 AuxInfo=1/0/N:12,11,9,10,7,5,6,8,13,2,3,4,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:23OOOO1C3C3C3C3C3C3CCC3HHHHHHHHHH/rB:;;;s1;;s5;s2s6s7;s5;s6s9;s1;s11;s3s4s6;s7;s9;s10;s11;s11;s12;s12;s12;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.756234 0.000000 6.450454 4.258382 0.000000 6.446769 2.604895 2.315403 0.000000 1.392925 3.685122 5.071824 5.102031 0.000000 4.223171 2.467755 2.409884 2.422461 2.832792 0.000000 2.366810 2.390722 4.879041 4.284420 1.411431 2.469195 0.000000 3.671526 1.377391 3.731117 2.877389 2.441586 1.445013 1.408246 0.000000 2.491728 4.227628 4.223681 4.882335 1.430098 2.461030 2.472617 2.850604 0.000000 3.740286 3.742522 2.823634 3.709423 2.437383 1.421613 2.832853 2.468594 1.400047 0.000000 1.481756 6.110320 7.124634 7.519732 2.472457 5.153802 3.734917 4.912175 2.902960 4.301907 0.000000 2.411204 7.143251 8.601843 8.827687 3.726653 6.529470 4.764497 6.082094 4.397484 5.788014 1.525514 0.000000 5.677310 2.870953 1.391143 1.281574 4.288207 1.455962 3.785069 2.493644 3.805391 2.523747 6.589350 7.981989 0.000000 2.571650 2.616835 5.851412 4.947661 2.176098 3.460775 1.092213 2.169487 3.461324 3.925040 4.051565 4.768676 4.661090 0.000000 2.784427 5.320115 4.859498 5.838108 2.205353 3.445832 3.466430 3.943094 1.092498 2.161553 2.596394 4.113134 4.683177 4.369965 0.000000 4.649451 4.626862 2.461194 4.016842 3.436392 2.166390 3.926662 3.453632 2.167964 1.093939 4.970634 6.492652 2.737137 5.018871 2.493535 0.000000 2.122044 6.354748 6.954386 7.542223 2.757315 5.160184 4.069017 5.103542 2.842576 4.180797 1.108631 2.189478 6.543436 4.519035 2.350106 4.720010 0.000000 2.123344 6.358554 6.959832 7.546690 2.760390 5.165166 4.071570 5.107435 2.848186 4.186548 1.108521 2.188289 6.548055 4.520314 2.355850 4.726497 1.804124 0.000000 3.385167 8.141319 9.252728 9.681445 4.600818 7.322522 5.751237 7.016938 5.032980 6.431149 2.168772 1.105132 8.757188 5.836912 4.529446 7.005797 2.540351 2.532336 0.000000 2.658182 7.161347 8.928297 8.991115 3.987566 6.778472 4.850436 6.200578 4.816199 6.162634 2.175279 1.103211 8.223746 4.707616 4.658356 6.930941 3.105438 2.534796 1.792184 0.000000 2.666683 7.170340 8.930124 8.996997 3.994012 6.782809 4.859905 6.208171 4.817499 6.164057 2.176348 1.103183 8.228157 4.720248 4.656542 6.929986 2.531507 3.105400 1.792401 1.788620 0.000000 5.584772 1.021389 3.678785 1.695256 4.394818 2.473035 3.235475 1.953852 4.665092 3.883590 6.863380 7.993141 2.313602 3.609984 5.739325 4.586139 7.031461 7.036553 8.953471 8.051212 8.058411 0.000000 7.390849 4.723889 0.994444 2.357055 6.003438 3.249381 5.690921 4.441940 5.210153 3.810794 8.107857 9.576845 1.952333 6.604569 5.852664 3.432964 7.939371 7.944259 10.241840 9.884237 9.886737 3.973181 0.000000 2.0730180 0.3716223 0.3164136 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 146 146 146 146 146 MxSgAt= 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 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= 4851 NPrTT= 25056 LenC2= 4408 LenP2D= 15149. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 4.71D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 145 145 145 145 145 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -648.778517626914 -648.801216501469 -0.022698874555 -648.968169383503 -0.166952882034 -648.923190153483 0.044979230020 -649.042996869508 -0.119806716025 -649.051088835095 -0.008091965587 -649.051400961288 -0.000312126193 -649.051480473938 -0.000079512650 -649.051485781769 -0.000005307831 -649.051482484153 0.000003297617 -649.051482261302 0.000000222850 -649.051482684772 -0.000000423470 -649.051482703436 -0.000000018664 -649.051482719049 -0.000000015613 -649.051482720417 -0.000000001368 -649.051482720503 -0.000000000086 -649.051482720506 -0.000000000003 -649.051482721 17 6.470311571697e+02 -3.069415244452e+03 9.982133712625e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 939524096 MDV= 875302726 LenX= 875302726 LenY= 875279785 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.56877802e-01 -1.39263102e+00 5.19772541e-02 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 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.007531452 0.032139814 -0.006178399 0.015839824 0.026090863 -0.006590979 0.000329390 -0.025777337 -0.010555817 -0.034522252 0.034490158 0.013472816 -0.009704419 -0.002610550 -0.000211602 -0.015021763 -0.022313858 0.000926272 0.007676943 0.016659401 -0.003835426 0.007294062 0.009104593 0.001435169 -0.011462701 -0.025205628 0.003165364 0.015873783 -0.009040356 -0.003243731 0.021697365 -0.015179208 0.008990956 0.003236147 0.008899163 -0.004584909 0.026733107 -0.009835562 -0.006302875 0.000850656 0.003896051 -0.000200461 0.005152999 -0.002101770 0.000217190 -0.005815872 -0.001874962 -0.000810069 -0.007820503 -0.004045302 0.002852893 0.000403175 -0.008739480 -0.003626447 0.003798303 -0.005146884 0.002524471 0.004050754 0.001295167 -0.004877165 -0.001075188 0.003381039 0.004975448 -0.023916138 -0.003636594 0.009140724 -0.011129123 -0.000448760 0.003316578 0.034522252 0.012517838 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -649.078453977317 -649.078507962169 -0.000053984853 -649.078497880872 0.000010081297 -649.078509842704 -0.000011961832 -649.078510312889 -0.000000470185 -649.078510348085 -0.000000035196 -649.078510354452 -0.000000006367 -649.078510354621 -0.000000000170 -649.078510354644 -0.000000000023 -649.078510354652 -0.000000000008 -649.078510355 10 6.460959465428e+02 -3.040886485394e+03 9.845793738218e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 939524096 MDV= 875302726 LenX= 875302726 LenY= 875279785 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.820561 -18.804656 -18.781798 -18.776910 -10.047613 -9.984634 -9.984187 -9.967872 -9.929997 -9.927932 -9.916875 -9.907359 -9.901688 -1.027299 -0.981738 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1.877126 1.906194 2.287079 1.976740 2.436606 1.515779 1.551729 2.436400 1.494324 2.430034 2.052621 1.452049 2.478276 2.481294 2.374821 1.530484 2.183489 2.284110 2.747368 3.298905 2.133107 2.263570 2.665022 2.633328 2.279736 2.662978 2.425026 2.604946 2.556369 2.779834 2.919061 2.608426 2.972813 2.708952 2.846301 2.981507 2.989188 2.703658 2.904195 2.879783 2.686374 2.804978 2.455477 2.762910 2.740008 2.738004 2.978477 3.020315 2.912772 2.660987 2.670912 2.752539 2.953162 4.881207 5.187160 5.171755 5.340711 57.410836 57.405065 57.403972 57.402135 57.405082 57.382838 57.395636 57.399269 57.382368 105.853268 105.841789 105.844679 105.842578 6.460959465428D+02 PT992.800S 2017-06-12T19:00:00.000+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 O O C C C C C C C C C H H H H H H H H H H -0.238666 -0.400431 -0.407696 -0.275646 0.417882 0.096294 -0.520005 0.215589 -0.399043 -0.309452 -0.261708 -0.688206 0.102638 0.280341 0.256188 0.263904 0.214980 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56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13234 0.85933 0.94668 0.90706 0.98231 1.15230 1.29216 0.17696 0.34153 0.46388 1.13229 0.85944 0.94749 0.89822 1.06328 1.13447 1.26221 0.23521 0.36933 0.50526 1.13234 0.85940 0.95217 0.89024 1.06590 1.11097 1.27564 0.28241 0.34577 0.51336 1.13249 0.85924 0.96405 0.88193 1.18688 1.12534 1.07276 0.37338 0.32249 0.41967 1.17451 0.81401 0.78292 0.29354 0.77723 0.95809 0.78150 -0.05737 -0.11660 0.19559 1.17419 0.81404 0.74230 0.43857 0.87802 0.90771 0.87409 -0.04016 -0.15594 0.27518 1.17425 0.81411 0.74327 0.56056 0.89760 0.93808 0.82389 0.11621 0.18279 0.25096 1.17448 0.81390 0.77584 0.33271 0.90979 0.83606 0.77306 -0.00367 0.00283 0.18783 1.17428 0.81417 0.74279 0.53122 0.92459 0.90526 0.82033 0.05815 0.10241 0.28739 1.17440 0.81396 0.75309 0.58417 0.92408 0.94670 0.73061 0.03457 0.13516 0.21623 1.17443 0.81421 0.74867 0.61127 0.81014 0.80343 0.96501 0.04310 0.09890 0.17784 1.17421 0.81433 0.72513 0.69232 0.86545 0.91633 0.93904 0.12823 0.19156 0.23576 1.17462 0.81388 0.80341 0.22059 0.92620 0.78234 0.73730 0.13208 0.06537 0.17673 0.50596 0.21441 0.51563 0.23429 0.51171 0.22056 0.51456 0.27188 0.51459 0.27183 0.50719 0.28326 0.50801 0.25708 0.50813 0.25718 0.44569 0.16782 0.47062 0.14002 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 O O C C C C C C C C C H H H H H H H H H H -0.254552 -0.407199 -0.428199 -0.338232 0.396583 0.091989 -0.501721 0.197167 -0.360582 -0.312959 -0.246986 -0.682381 0.167481 0.279633 0.250083 0.267739 0.213555 0.213580 0.209547 0.234903 0.234697 0.386490 0.389365 0.00000 9.79605105e-01 -1.52195644e+00 1.11954529e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4899 -3.8684 0.2846 4.6093 -60.6346 -77.1084 -77.8331 2.6036 1.0622 0.0509 11.2241 -5.2497 -5.9744 2.6036 1.0622 0.0509 4.5671 -11.5999 -7.6787 -1.8481 -50.7630 0.9512 -5.3346 1.9635 -1.7191 -3.4687 -3015.0729 -675.1392 -104.8157 130.2233 -84.1462 21.4449 10.3005 -105.7870 10.5350 -629.5691 -585.6555 -133.1157 8.4476 -32.3269 2.2999 0 -649.0785104 7.011E-9 3.045E-4 8.344864,-3.9030307,-4.4418334,1.9357325,0.7896985,0.0378367 C01 [X(C9H10O4)] 0.9796051 -1.5219564 0.1119545 @ 0.000375898 0.000028971 -0.000139998 -0.001249549 0.000174245 -0.000003115 -0.000029881 -0.000611276 -0.000170909 0.000670350 -0.000225754 -0.000040379 -0.000500410 -0.000135921 0.000081393 -0.000102961 -0.000165522 -0.000154599 0.000138084 0.000149038 0.000035819 0.000542142 -0.000930733 0.000074398 -0.000149055 -0.000133315 -0.000108183 0.000309440 0.000176866 0.000014278 0.000005829 0.000083156 0.000173926 0.000062565 0.000165288 0.000027097 -0.000206689 0.001169624 0.000411690 -0.000042637 -0.000046258 0.000004319 0.000050031 0.000099918 0.000060342 -0.000094819 0.000046088 -0.000039998 0.000058440 -0.000064845 -0.000059547 -0.000088585 -0.000020920 -0.000043145 -0.000041364 -0.000019258 0.000026481 0.000000254 -0.000074625 0.000010957 -0.000026315 -0.000062792 -0.000025321 0.000375519 0.000341929 -0.000175299 -0.000056288 0.000056096 0.000039791 172.09389999999996 AuxInfo=1/0/N:12,11,9,10,7,5,6,8,13,2,3,4,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:23OOOO1C3C3C3C3C3C3CCC3HHHHHHHHHH/rB:;;;s1;;s5;s2s6s7;s5;s6s9;s1;s11;s3s4s6;s7;s9;s10;s11;s11;s12;s12;s12;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000082628 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H10O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.09389999999996 0 1 AuxInfo=1/0/N:12,11,9,10,7,5,6,8,13,2,3,4,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:23OOOO1C3C3C3C3C3C3CCC3HHHHHHHHHH/rB:;;;s1;;s5;s2s6s7;s5;s6s9;s1;s11;s3s4s6;s7;s9;s10;s11;s11;s12;s12;s12;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10828.inp" -scrdir="/scratch/" chk=000082628-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 000082628 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 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.001239 0.000303 0.012380 0.003971 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -7.602734e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 761.1326776815 150 352 150 48 48 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 0 172.09389999999996 AuxInfo=1/0/N:12,11,9,10,7,5,6,8,13,2,3,4,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:23OOOO1C3C3C3C3C3C3CCC3HHHHHHHHHH/rB:;;;s1;;s5;s2s6s7;s5;s6s9;s1;s11;s3s4s6;s7;s9;s10;s11;s11;s12;s12;s12;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.756233 0.000000 6.450453 4.258381 0.000000 6.446769 2.604895 2.315403 0.000000 1.392924 3.685122 5.071824 5.102032 0.000000 4.223171 2.467755 2.409883 2.422460 2.832792 0.000000 2.366810 2.390722 4.879041 4.284420 1.411431 2.469196 0.000000 3.671526 1.377390 3.731117 2.877389 2.441586 1.445013 1.408247 0.000000 2.491727 4.227627 4.223681 4.882336 1.430099 2.461031 2.472617 2.850604 0.000000 3.740285 3.742522 2.823634 3.709424 2.437382 1.421613 2.832852 2.468594 1.400047 0.000000 1.481756 6.110319 7.124634 7.519732 2.472456 5.153803 3.734916 4.912175 2.902960 4.301906 0.000000 2.411205 7.143250 8.601843 8.827688 3.726653 6.529471 4.764497 6.082094 4.397484 5.788014 1.525514 0.000000 5.677310 2.870954 1.391142 1.281574 4.288207 1.455961 3.785070 2.493644 3.805391 2.523747 6.589350 7.981990 0.000000 2.571650 2.616835 5.851412 4.947661 2.176099 3.460776 1.092213 2.169487 3.461325 3.925040 4.051565 4.768677 4.661090 0.000000 2.784426 5.320114 4.859497 5.838107 2.205353 3.445832 3.466430 3.943094 1.092497 2.161552 2.596394 4.113134 4.683176 4.369965 0.000000 4.649450 4.626862 2.461194 4.016843 3.436392 2.166390 3.926663 3.453633 2.167965 1.093940 4.970634 6.492652 2.737137 5.018872 2.493534 0.000000 2.122044 6.354748 6.954386 7.542224 2.757315 5.160185 4.069018 5.103542 2.842576 4.180796 1.108632 2.189478 6.543437 4.519035 2.350107 4.720011 0.000000 2.123344 6.358553 6.959832 7.546690 2.760389 5.165166 4.071570 5.107435 2.848186 4.186547 1.108521 2.188289 6.548055 4.520314 2.355850 4.726497 1.804124 0.000000 3.385167 8.141318 9.252727 9.681445 4.600818 7.322522 5.751236 7.016938 5.032979 6.431148 2.168772 1.105131 8.757188 5.836912 4.529446 7.005797 2.540351 2.532335 0.000000 2.658182 7.161346 8.928297 8.991115 3.987566 6.778472 4.850435 6.200578 4.816199 6.162633 2.175279 1.103211 8.223746 4.707616 4.658356 6.930941 3.105438 2.534796 1.792184 0.000000 2.666683 7.170340 8.930123 8.996997 3.994012 6.782810 4.859904 6.208171 4.817499 6.164057 2.176348 1.103183 8.228157 4.720248 4.656542 6.929986 2.531506 3.105400 1.792400 1.788620 0.000000 5.584771 1.021390 3.678784 1.695256 4.394818 2.473035 3.235475 1.953852 4.665092 3.883589 6.863380 7.993141 2.313602 3.609984 5.739324 4.586139 7.031461 7.036553 8.953470 8.051212 8.058411 0.000000 7.390849 4.723889 0.994445 2.357056 6.003438 3.249380 5.690921 4.441940 5.210153 3.810795 8.107857 9.576845 1.952332 6.604569 5.852663 3.432964 7.939372 7.944259 10.241840 9.884236 9.886737 3.973181 0.000000 C9H10O4 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 0 172.09389999999996 AuxInfo=1/0/N:12,11,9,10,7,5,6,8,13,2,3,4,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:23OOOO1C3C3C3C3C3C3CCC3HHHHHHHHHH/rB:;;;s1;;s5;s2s6s7;s5;s6s9;s1;s11;s3s4s6;s7;s9;s10;s11;s11;s12;s12;s12;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.0730183 0.3716223 0.3164136 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= 4851 NPrTT= 25056 LenC2= 4408 LenP2D= 15149. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 4.71D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 145 145 145 145 145 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -648.819438708838 -648.817645949416 0.001792759423 -648.989897057452 -0.172251108036 -648.931981862525 0.057915194926 -649.063766329294 -0.131784466768 -649.077578405762 -0.013812076469 -649.078376979882 -0.000798574119 -649.078538773242 -0.000161793361 -649.078551495051 -0.000012721809 -649.078495432246 0.000056062805 -649.078494877920 0.000000554326 -649.078495689793 -0.000000811873 -649.078495725177 -0.000000035384 -649.078495751801 -0.000000026623 -649.078495753674 -0.000000001873 -649.078495753842 -0.000000000169 -649.078495753864 -0.000000000022 -649.078495753877 -0.000000000013 -649.078495754 18 6.460960196443e+02 -3.040886722468e+03 9.845795293887e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943019. IVT= 88144 IEndB= 88144 NGot= 939524096 MDV= 875302478 LenX= 875302478 LenY= 875279537 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= 11325 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= 939523712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65861807. 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= 11325 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= 6.80D-15 1.39D-09 XBig12= 5.17D+02 1.69D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 6.80D-15 1.39D-09 XBig12= 1.86D+02 2.48D+00. 69 vectors produced by pass 2 Test12= 6.80D-15 1.39D-09 XBig12= 9.28D-01 1.03D-01. 69 vectors produced by pass 3 Test12= 6.80D-15 1.39D-09 XBig12= 7.14D-04 2.90D-03. 50 vectors produced by pass 4 Test12= 6.80D-15 1.39D-09 XBig12= 1.41D-07 5.40D-05. 11 vectors produced by pass 5 Test12= 6.80D-15 1.39D-09 XBig12= 8.42D-12 3.53D-07. 2 vectors produced by pass 6 Test12= 6.80D-15 1.39D-09 XBig12= 1.45D-15 7.81D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 339 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 121.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 194.387 -1.700 114.169 -0.023 -0.004 54.795 365.614 -16.192 249.226 -0.085 -0.030 82.000 (Enter /mnt/data/applications/G09/g09/l716.exe) PT820.300S 2017-06-12T19:03:51.000+02:00 -18.82056 -18.80465 -18.78180 -18.77691 -10.04761 -9.98463 -9.98418 -9.96787 -9.92999 -9.92793 -9.91687 -9.90736 -9.90169 -1.02730 -0.98174 -0.97277 -0.93817 -0.79003 -0.72612 -0.69197 -0.68798 -0.61204 -0.58244 -0.56915 -0.54700 -0.50258 -0.48206 -0.45544 -0.44528 -0.44116 -0.42225 -0.41072 -0.39703 -0.38213 -0.36797 -0.36785 -0.35171 -0.35149 -0.34338 -0.34288 -0.31344 -0.30858 -0.29068 -0.28368 -0.27937 -0.24560 -0.21216 -0.20792 -0.08997 -0.03878 0.00277 0.03216 0.04316 0.07739 0.08259 0.09359 0.10900 0.11435 0.13889 0.14384 0.15279 0.15376 0.16225 0.16923 0.17562 0.17904 0.19206 0.20459 0.22676 0.23681 0.24356 0.25699 0.26140 0.26346 0.27345 0.28107 0.29425 0.30615 0.31340 0.33036 0.33813 0.35898 0.35962 0.37234 0.38683 0.38932 0.39598 0.41012 0.41327 0.41697 0.42072 0.42973 0.46385 0.46643 0.50211 0.50907 0.52119 0.55577 0.58969 0.60753 0.61774 0.62833 0.64024 0.68485 0.71904 0.72088 0.75432 0.77164 0.77657 0.81407 0.81766 0.83651 0.85886 0.91311 0.91447 0.93264 0.94608 0.95458 0.99446 0.99800 1.02684 1.05606 1.06126 1.06971 1.07136 1.07535 1.12630 1.15706 1.19423 1.24584 1.27074 1.33260 1.43984 1.57168 1.71044 1.72816 1.79785 22.23064 22.47006 22.48809 22.54192 22.56173 22.61771 22.65558 22.70618 22.76412 41.45234 41.53138 41.53254 41.55839 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 O O C C C C C C C C C H H H H H H H H H H -0.254595 -0.407199 -0.428207 -0.338227 0.396731 0.092018 -0.501694 0.197168 -0.360699 -0.312992 -0.246969 -0.682400 0.167470 0.279631 0.250091 0.267735 0.213559 0.213563 0.209554 0.234907 0.234701 0.386490 0.389365 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O O C C C C C C C C C -0.254595 -0.020710 -0.038842 -0.338227 0.396731 0.092018 -0.222063 0.197168 -0.110608 -0.045257 0.180153 -0.003238 0.167470 0.00000 9.83782127e-01 -1.52339404e+00 7.14304620e-05 1.94386907e+02 -1.69991519e+00 1.14169418e+02 -2.25486206e-02 -4.33828617e-03 5.47949608e+01 -8.6477 -7.7498 -0.0008 -0.0007 0.0007 3.7860 47.1146 96.1864 115.1476 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 47.0780 96.1859 115.1433 120.9182 124.0923 223.6848 228.8495 253.1112 283.1808 283.9773 352.1338 380.3248 448.3166 449.0023 526.3776 565.8415 566.1190 611.3111 625.4608 677.6916 704.6674 732.7769 746.8787 799.9230 829.3595 847.1891 855.3156 871.2050 960.4056 963.9021 1017.2462 1035.0842 1116.9645 1121.9150 1133.3155 1159.1652 1188.5526 1230.5050 1260.7620 1278.6923 1314.4537 1360.7326 1391.1512 1401.0538 1408.6524 1452.4615 1461.5726 1476.3491 1484.4621 1491.4388 1564.9001 1580.0951 1658.9517 2964.2248 2998.1210 3019.2436 3026.0263 3095.7616 3107.6738 3160.5696 3181.9291 3189.3916 3533.4936 4.0386 2.8879 2.9155 4.0238 7.7327 5.1521 2.9764 1.4185 5.6625 5.3136 5.2339 4.6875 9.8660 2.8528 5.1592 4.9034 1.2673 5.0497 5.0599 3.2669 4.5279 6.2878 3.1729 1.5240 1.1466 1.1604 3.8440 1.5170 1.3346 2.7008 3.9396 2.9091 2.1921 1.7641 1.4298 1.7450 1.7305 1.7037 1.1459 3.4886 1.8593 1.3854 2.4800 1.4476 4.9472 2.7835 1.0396 1.1868 1.6518 1.4955 4.5266 5.2124 5.1360 1.0553 1.0364 1.0689 1.1079 1.0989 1.1016 1.0878 1.0963 1.0928 1.0641 0.0053 0.0157 0.0228 0.0347 0.0702 0.1519 0.0918 0.0535 0.2675 0.2525 0.3824 0.3995 1.1683 0.3389 0.8422 0.9250 0.2393 1.1118 1.1663 0.8840 1.3247 1.9893 1.0428 0.5746 0.4647 0.4907 1.6569 0.6784 0.7253 1.4784 2.4019 1.8363 1.6113 1.3082 1.0820 1.3814 1.4403 1.5199 1.0732 3.3608 1.8928 1.5114 2.8278 1.6741 5.7838 3.4598 1.3085 1.5240 2.1446 1.9600 6.5312 7.6675 8.3280 5.4633 5.4888 5.7409 5.9773 6.2051 6.2680 6.4022 6.5398 6.5495 7.8277 0.6290 1.9160 0.2743 0.3571 0.4397 0.7388 0.0015 0.2182 4.4295 3.0870 7.6738 11.7183 0.7088 21.3431 16.7398 23.0411 103.5354 47.8366 3.3022 44.2238 4.7300 3.1832 3.5535 35.2428 0.0789 196.1528 14.8706 7.8295 0.9597 47.0294 223.9383 100.1875 6.5959 352.9478 4.7834 162.3714 102.6236 19.6811 0.0202 163.8626 144.8337 5.1701 110.6537 85.3338 19.2634 289.1511 12.4632 16.9134 29.8838 66.9971 119.8887 37.3378 520.3391 36.4324 25.6515 273.6571 30.6461 27.2113 33.2629 1.7642 7.5302 0.4803 73.0469 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.14 0.00 0.00 0.01 0.00 0.00 0.11 0.00 0.00 0.15 0.00 0.00 -0.15 0.00 0.00 -0.05 0.00 0.00 -0.11 0.00 0.00 -0.05 0.00 0.00 -0.18 0.00 0.00 -0.13 0.00 0.00 0.03 0.00 0.00 0.32 0.00 0.00 0.07 0.00 0.00 -0.10 0.00 0.00 -0.25 0.00 0.00 -0.14 -0.18 -0.02 -0.02 0.18 0.02 -0.02 0.00 0.00 0.44 0.17 0.04 0.38 -0.18 -0.04 0.38 0.00 0.00 0.08 0.00 0.00 0.19 0.00 0.00 0.15 0.00 0.00 -0.04 0.00 0.00 0.21 0.00 0.00 -0.14 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 0.00 0.08 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 -0.07 0.00 0.00 -0.17 0.00 0.00 0.04 0.00 0.00 -0.01 0.00 0.00 0.13 0.00 0.00 -0.11 0.00 0.00 -0.12 0.00 -0.27 -0.36 0.00 0.27 -0.36 0.00 0.00 -0.23 0.00 0.30 0.25 0.00 -0.30 0.24 0.00 0.00 -0.12 0.00 0.00 0.21 0.00 0.00 -0.12 0.00 0.00 -0.01 0.00 0.00 -0.14 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.12 0.00 0.00 -0.02 0.00 0.00 0.04 0.00 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