Gaussian 09 GINC-KIMIK2201 CBGUSER 000011500 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 138.1024 0 1 AuxInfo=1/0/N:11,9,7,8,5,6,3,10,4,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,11.1/rA:22O1NCC3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;s2;s3;s4;s4;s5;s6;s7s8;s1s2;s10;s3;s3;s5;s6;s2;s7;s8;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-135003.inp" -scrdir="/scratch/" chk=000011500.chk nprocshared=24 mem=100GB #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 000011500 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 10 11 11 11 10 3 10 16 4 12 13 5 6 7 14 8 15 9 17 9 18 19 11 20 21 22 1.2282 1.4408 1.3868 1.016 1.4916 1.0961 1.0967 1.3948 1.3948 1.3949 1.0869 1.3949 1.0866 1.3948 1.0862 1.395 1.0861 1.0861 1.5052 1.0935 1.0934 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 3 3 10 2 2 2 4 4 12 3 3 5 4 4 7 4 4 8 5 5 9 6 6 9 7 7 8 1 1 2 10 10 10 20 20 21 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 10 16 16 4 12 13 12 13 13 5 6 6 7 14 14 8 15 15 9 17 17 9 18 18 8 19 19 2 11 11 20 21 22 21 22 22 123.3053 117.6488 119.0254 112.3375 107.3962 109.2771 110.6363 110.4103 106.574 120.0029 119.9978 119.9992 120.006 120.7214 119.2724 120.0027 120.8392 119.1579 119.9965 120.0115 119.9919 119.9945 120.0101 119.9953 120.001 120.0018 119.9972 125.7516 121.8489 112.3907 109.661 109.4204 110.3886 109.2657 108.6131 109.4716 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 16 16 16 3 3 16 16 2 2 12 12 13 13 3 3 6 6 3 3 5 5 4 4 14 14 4 4 15 15 5 5 17 17 6 6 18 18 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 10 3 3 3 3 3 3 10 10 10 10 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 4 12 13 4 12 13 1 11 1 11 5 6 5 6 5 6 7 14 7 14 8 15 8 15 9 17 9 17 9 18 9 18 8 19 8 19 7 19 7 19 20 21 22 20 21 22 -90.0071 148.1207 32.8903 88.3273 -33.5449 -148.7753 0.0084 178.9409 -178.3042 0.6282 -90.0144 90.0006 29.9947 -149.9904 147.7283 -32.2568 -179.9826 0.1308 0.0024 -179.8841 179.9897 0.1711 0.0046 -179.8139 -0.0067 -179.9808 179.8815 -0.0926 -0.0074 -179.9556 179.8142 -0.134 0.0039 179.9989 179.978 -0.027 0.0031 -179.9918 179.9514 -0.0436 -14.4585 105.3747 -134.0875 166.5614 -73.6054 46.9324 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 114 132 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 19965 LenC2= 3723 LenP2D= 13147. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 9.75D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00045 0.00106 0.00531 0.01002 0.01641 0.01885 0.02138 0.02156 0.02157 0.02160 0.02160 0.02162 0.02205 0.02214 0.04021 0.05330 0.06629 0.06947 0.07787 0.09857 0.13858 0.15448 0.15670 0.15996 0.16000 0.16004 0.16032 0.16143 0.16305 0.16479 0.21187 0.21993 0.22028 0.22927 0.23469 0.24267 0.25234 0.26493 0.32184 0.33074 0.34098 0.34203 0.34412 0.34417 0.34625 0.35209 0.35245 0.35262 0.35267 0.35470 0.38803 0.42300 0.42564 0.44994 0.45363 0.46507 0.46572 0.46801 0.48641 0.83492 RFO step: Lambda=-1.70242910D-08. 1 2 0.00102868 0.00000046 0.00000055 0.00000050 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 2.39878 2.78465 2.62399 1.92961 2.88154 2.09303 2.09155 2.67647 2.68196 2.67324 2.07403 2.66723 2.07218 2.67037 2.07091 2.67553 2.07104 2.07068 2.88486 2.08601 2.08508 2.08615 2.13533 2.06287 2.08462 1.97153 1.91982 1.83343 1.91772 1.94104 1.87661 2.10575 2.10220 2.07512 2.10633 2.08655 2.09030 2.10403 2.08208 2.09706 2.09533 2.09251 2.09534 2.09791 2.09221 2.09306 2.08764 2.09778 2.09776 2.13426 2.13349 2.01544 1.90271 1.90235 1.98401 1.87011 1.89936 1.90197 -2.14705 1.98640 -0.02844 0.96547 -1.18427 3.08408 -0.00020 -3.13968 -3.11237 0.03134 -2.22360 0.93429 -0.07270 3.08519 2.00301 -1.12228 -3.12299 0.01714 0.00256 -3.14050 3.12467 -0.01096 -0.00091 -3.13654 -0.00305 3.14099 3.14001 0.00087 -0.00025 -3.13637 3.13533 -0.00078 0.00186 -3.14054 3.14099 -0.00141 -0.00022 -3.14101 3.13590 -0.00489 -1.06641 0.96948 3.09467 2.07307 -2.17423 -0.04904 0.00002 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 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 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00007 0.00008 0.00000 0.00005 0.00000 -0.00001 0.00003 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00003 0.00001 0.00000 0.00004 0.00000 -0.00002 0.00001 -0.00002 0.00010 -0.00010 0.00009 -0.00001 0.00005 -0.00005 -0.00012 0.00004 -0.00006 0.00005 0.00001 0.00000 -0.00001 0.00001 -0.00003 -0.00007 0.00009 -0.00001 0.00000 0.00001 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00011 -0.00010 0.00000 0.00010 -0.00016 0.00011 -0.00006 0.00002 0.00061 0.00062 0.00055 0.00035 0.00036 0.00029 0.00011 0.00013 0.00037 0.00040 0.00006 0.00006 0.00007 0.00007 0.00002 0.00001 -0.00002 -0.00006 -0.00002 -0.00005 0.00002 0.00004 0.00001 0.00003 0.00001 0.00001 0.00005 0.00005 -0.00001 0.00000 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00013 0.00006 0.00005 -0.00016 0.00003 0.00002 0.00000 -0.00006 0.00005 -0.00001 0.00005 -0.00002 0.00002 0.00002 -0.00003 -0.00003 0.00000 0.00002 0.00000 0.00003 0.00000 -0.00003 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00003 0.00003 0.00000 0.00005 -0.00001 0.00004 -0.00004 -0.00006 0.00002 -0.00007 0.00006 0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00000 0.00001 0.00001 0.00003 -0.00003 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00005 -0.00003 0.00008 -0.00002 -0.00002 0.00013 -0.00010 0.00002 -0.00001 0.00079 0.00081 0.00077 0.00062 0.00064 0.00060 -0.00013 -0.00016 0.00004 0.00001 -0.00135 -0.00122 -0.00135 -0.00122 -0.00139 -0.00126 0.00020 0.00017 0.00007 0.00005 -0.00017 -0.00021 -0.00005 -0.00009 -0.00011 -0.00004 -0.00009 -0.00001 0.00006 -0.00002 0.00010 0.00002 0.00012 0.00006 0.00005 -0.00001 -0.00010 -0.00004 -0.00002 0.00004 -0.00065 -0.00079 -0.00074 -0.00062 -0.00076 -0.00071 -0.00003 -0.00013 0.00013 -0.00001 0.00010 -0.00001 0.00001 0.00005 -0.00002 -0.00005 0.00001 0.00003 -0.00001 0.00005 0.00000 -0.00006 0.00001 0.00000 0.00003 0.00001 -0.00004 0.00002 -0.00005 0.00014 -0.00010 0.00014 -0.00002 0.00009 -0.00009 -0.00018 0.00006 -0.00013 0.00011 0.00002 -0.00001 -0.00003 0.00004 -0.00003 -0.00007 0.00010 0.00000 0.00002 -0.00002 0.00002 -0.00004 0.00002 0.00000 -0.00002 0.00001 -0.00006 0.00007 -0.00001 -0.00003 0.00008 -0.00003 0.00002 -0.00004 0.00001 0.00140 0.00143 0.00132 0.00097 0.00100 0.00089 -0.00003 -0.00003 0.00041 0.00040 -0.00128 -0.00117 -0.00127 -0.00116 -0.00137 -0.00125 0.00017 0.00011 0.00006 0.00000 -0.00015 -0.00017 -0.00004 -0.00006 -0.00010 -0.00002 -0.00004 0.00004 0.00005 -0.00002 0.00007 0.00000 0.00011 0.00005 0.00004 -0.00002 -0.00009 -0.00003 -0.00002 0.00004 -0.00078 -0.00073 -0.00069 -0.00078 -0.00073 -0.00069 2.39875 2.78452 2.62412 1.92960 2.88164 2.09302 2.09156 2.67652 2.68194 2.67319 2.07404 2.66726 2.07218 2.67042 2.07091 2.67548 2.07105 2.07068 2.88488 2.08601 2.08504 2.08617 2.13528 2.06301 2.08453 1.97168 1.91980 1.83351 1.91763 1.94086 1.87666 2.10562 2.10231 2.07514 2.10633 2.08652 2.09034 2.10400 2.08201 2.09716 2.09533 2.09253 2.09532 2.09792 2.09217 2.09308 2.08765 2.09776 2.09777 2.13420 2.13356 2.01542 1.90269 1.90242 1.98398 1.87013 1.89932 1.90198 -2.14565 1.98783 -0.02712 0.96644 -1.18327 3.08497 -0.00023 -3.13971 -3.11196 0.03174 -2.22488 0.93313 -0.07398 3.08403 2.00165 -1.12353 -3.12281 0.01725 0.00261 -3.14051 3.12452 -0.01114 -0.00094 -3.13660 -0.00315 3.14097 3.13997 0.00091 -0.00020 -3.13638 3.13541 -0.00078 0.00197 -3.14049 3.14103 -0.00143 -0.00031 -3.14104 3.13587 -0.00485 -1.06720 0.96874 3.09398 2.07228 -2.17496 -0.04973 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000008 0.002936 0.001029 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.596975e-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 R22 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 10 11 11 11 10 3 10 16 4 12 13 5 6 7 14 8 15 9 17 9 18 19 11 20 21 22 1.2694 1.4736 1.3886 1.0211 1.5248 1.1076 1.1068 1.4163 1.4192 1.4146 1.0975 1.4114 1.0966 1.4131 1.0959 1.4158 1.0959 1.0958 1.5266 1.1039 1.1034 1.1039 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 3 3 10 2 2 2 4 4 12 3 3 5 4 4 7 4 4 8 5 5 9 6 6 9 7 7 8 1 1 2 10 10 10 20 20 21 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 10 16 16 4 12 13 12 13 13 5 6 6 7 14 14 8 15 15 9 17 17 9 18 18 8 19 19 2 11 11 20 21 22 21 22 22 122.3453 118.1938 119.4402 112.9606 109.9976 105.0476 109.8773 111.2131 107.5216 120.6506 120.4474 118.8955 120.6841 119.5504 119.7655 120.552 119.2943 120.1528 120.0538 119.8919 120.0542 120.2012 119.8748 119.9233 119.6132 120.1941 120.1927 122.284 122.2399 115.476 109.0173 108.9966 113.6753 107.1494 108.8256 108.9749 -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 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 10 10 10 16 16 16 3 3 16 16 2 2 12 12 13 13 3 3 6 6 3 3 5 5 4 4 14 14 4 4 15 15 5 5 17 17 6 6 18 18 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 3 3 3 3 3 3 10 10 10 10 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 4 12 13 4 12 13 1 11 1 11 5 6 5 6 5 6 7 14 7 14 8 15 8 15 9 17 9 17 9 18 9 18 8 19 8 19 7 19 7 19 20 21 22 20 21 -123.0171 113.8122 -1.6296 55.3171 -67.8536 176.7046 -0.0115 -179.8903 -178.3256 1.7956 -127.4029 53.5309 -4.1655 176.7683 114.7643 -64.3019 -178.934 0.9818 0.1465 -179.9377 179.0306 -0.6282 -0.0519 -179.7106 -0.175 179.9655 179.9093 0.0498 -0.0143 -179.7007 179.6415 -0.0449 0.1064 -179.9398 179.9656 -0.0806 -0.0126 -179.9664 179.6736 -0.2802 -61.1008 55.547 177.3114 118.778 -124.5741 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138.1024 AuxInfo=1/0/N:11,9,7,8,5,6,3,10,4,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,11.1/rA:22O1NCC3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;s2;s3;s4;s4;s5;s6;s7s8;s1s2;s10;s3;s3;s5;s6;s2;s7;s8;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.328527 0.000000 2.902979 1.440825 0.000000 3.556957 2.436106 1.491638 0.000000 4.815098 3.274977 2.500235 1.394801 0.000000 3.470069 3.274777 2.500153 1.394780 2.415838 0.000000 5.754082 4.506320 3.782060 2.415992 1.394861 2.789733 0.000000 4.686597 4.506119 3.781991 2.415946 2.789659 1.394877 2.416033 0.000000 5.700781 5.009634 4.281345 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13245 0.85926 0.97044 0.84081 1.21200 1.06879 1.12669 0.42107 0.24721 0.36823 1.15915 0.83118 0.82801 0.66800 1.05005 0.99982 1.07493 0.25990 0.15152 0.29772 1.17419 0.81420 0.72867 0.70750 0.84692 0.97169 0.87390 0.06123 0.28322 0.14181 1.17436 0.81397 0.76128 0.32587 0.88382 0.92819 0.79988 -0.10668 -0.22423 0.12585 1.17435 0.81404 0.75295 0.52529 0.89766 0.93624 0.80193 0.08784 0.20881 0.21135 1.17436 0.81401 0.75521 0.53897 0.90589 0.93326 0.79395 0.12405 0.11971 0.22427 1.17438 0.81412 0.75641 0.50128 0.90071 0.93186 0.79312 0.10557 0.03939 0.21572 1.17438 0.81411 0.75682 0.50652 0.89271 0.94509 0.78656 0.02716 0.14470 0.18928 1.17438 0.81414 0.75615 0.51377 0.90867 0.92114 0.79546 0.15877 -0.01868 0.21612 1.17451 0.81423 0.79569 0.18940 0.83176 0.84433 0.82760 0.10324 0.05798 0.11489 1.17415 0.81428 0.72830 0.70236 0.91213 0.94077 0.90798 0.20000 0.23598 0.18404 0.51900 0.25794 0.51218 0.23254 0.52190 0.24601 0.51680 0.21139 0.50043 0.19371 0.52104 0.24968 0.52052 0.24631 0.52063 0.24597 0.50823 0.23056 0.50953 0.24595 0.51225 0.26694 -0.5421 3.5238 -1.2421 3.7755 -62.8633 -61.0738 -65.4340 8.7532 -1.6411 0.3108 0.2604 2.0500 -2.3103 8.7532 -1.6411 0.3108 -18.2678 6.1563 6.8209 -16.5131 14.4249 -25.9123 3.2557 -0.8615 -0.7993 2.9287 -1988.2814 -411.1710 -261.2910 31.5041 24.6809 20.5651 -1.5414 11.5196 2.4663 -418.0000 -397.6462 -121.6650 7.0436 3.0680 -6.6842 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138.1024 AuxInfo=1/0/N:11,9,7,8,5,6,3,10,4,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,11.1/rA:22O1NCC3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;s2;s3;s4;s4;s5;s6;s7s8;s1s2;s10;s3;s3;s5;s6;s2;s7;s8;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.328582 0.000000 2.860110 1.473573 0.000000 4.005699 2.499929 1.524846 0.000000 5.309646 3.646388 2.556002 1.416325 0.000000 4.185162 3.051314 2.555910 1.419230 2.441884 0.000000 6.455947 4.830342 3.859111 2.460075 1.414618 2.824123 0.000000 5.563387 4.393888 3.855556 2.458223 2.821188 1.411438 2.445137 0.000000 6.565692 5.135677 4.369817 2.845079 2.449538 2.450966 1.413098 1.415832 0.000000 1.269382 1.388556 2.507779 3.611919 4.889638 3.847380 6.034896 5.221310 6.175854 0.000000 2.451403 2.466203 3.861326 4.816305 6.050338 4.888135 7.112971 6.149547 7.158532 1.526600 0.000000 3.552953 2.124726 1.107586 2.168035 2.630708 3.463284 4.043145 4.625784 4.860677 3.190721 4.448738 0.000000 2.325703 2.059923 1.106800 2.184379 3.257466 2.908648 4.479061 4.228786 4.872272 2.506200 4.020358 1.786026 0.000000 5.608189 3.908779 2.758258 2.178035 1.097531 3.437404 2.178827 3.918716 3.442118 5.189651 6.361422 2.367195 3.478941 0.000000 3.523238 2.857474 2.751923 2.177057 3.434269 1.096551 3.920661 2.179321 3.445219 3.271610 4.223256 3.819332 2.868810 4.341522 0.000000 3.232198 1.021108 2.153105 2.801783 3.742717 3.320083 4.825514 4.501050 5.142482 2.089150 2.593816 2.576462 2.984231 3.986630 3.251593 0.000000 7.437829 5.748095 4.733569 3.449934 2.178824 3.919993 1.095878 3.440033 2.179200 7.005275 8.075776 4.721997 5.369724 2.505638 5.016527 5.684315 0.000000 6.023019 5.091132 4.730463 3.448989 3.917126 2.175837 3.438773 1.095948 2.180312 5.729953 6.523818 5.594540 4.997028 5.014655 2.508144 5.194000 4.346784 0.000000 7.605650 6.200343 5.465557 3.940833 3.443622 3.444056 2.180598 2.183045 1.095754 7.219593 8.146355 5.935907 5.946502 4.348065 4.350931 6.158401 2.513023 2.513606 0.000000 2.780338 3.176191 4.487882 5.636997 6.821067 5.856525 7.976373 7.164025 8.128632 2.155752 1.103868 4.896825 4.551167 6.999884 5.217091 3.346996 8.902472 7.579826 9.143354 0.000000 2.746351 3.210841 4.516732 5.292246 6.611637 5.074548 7.554305 6.247798 7.400706 2.155120 1.103376 5.263076 4.548208 7.061733 4.231208 3.387508 8.572637 6.441060 8.330205 1.776018 0.000000 3.369055 2.579174 4.052303 4.833213 5.937940 4.933015 6.930982 6.086921 6.998148 2.214194 1.103943 4.555075 4.484525 6.236157 4.410507 2.255641 7.842202 6.483211 7.947115 1.795460 1.796732 0.000000 2.8272588 0.5145097 0.4819552 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 131 131 131 131 131 MxSgAt= 22 MxSgA2= 22. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 19965 LenC2= 3685 LenP2D= 12938. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.02D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 131 131 131 131 131 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -478.662932120031 -478.639189267940 0.023742852091 -478.812334412732 -0.173145144792 -478.819538782616 -0.007204369883 -478.904049587358 -0.084510804743 -478.907239296069 -0.003189708710 -478.907645841948 -0.000406545880 -478.907718054157 -0.000072212209 -478.907720733005 -0.000002678848 -478.907740614323 -0.000019881318 -478.907740665188 -0.000000050865 -478.907740714543 -0.000000049355 -478.907740767111 -0.000000052568 -478.907740776277 -0.000000009166 -478.907740776415 -0.000000000138 -478.907740776448 -0.000000000033 -478.907740776441 0.000000000007 -478.907740776 17 4.771964777723e+02 -2.260868930662e+03 7.322368548808e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39782109. IVT= 74826 IEndB= 74826 NGot= 13421772800 MDV= 13383166944 LenX= 13383166944 LenY= 13383149079 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.13281638e-01 1.38638214e+00 -4.88696108e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.010281983 -0.045006366 0.030378667 0.014227668 -0.001828435 -0.003006357 -0.000451530 0.004404114 0.015548577 0.002671572 0.002262895 0.006496562 -0.003649714 0.007945238 -0.002879317 0.001052026 -0.012360264 0.002844977 -0.007295526 0.008526088 -0.005419878 -0.002048773 -0.010415521 -0.000915638 -0.011607784 -0.004153158 -0.005541504 0.004583528 0.040116004 -0.023384156 0.007905620 0.001776395 -0.003674296 -0.002149470 0.005992388 0.003415112 0.003636961 -0.004725396 0.001812564 0.002478884 0.006963465 0.001664879 0.006334641 -0.001780997 0.002491026 0.001598032 0.001636730 -0.003512717 -0.004646609 0.004419040 -0.002397456 -0.001425449 -0.006459182 -0.000043148 -0.006039948 -0.001968904 -0.002597090 0.002029770 -0.003292179 -0.000849598 -0.000885029 0.000880218 -0.008117844 0.003963112 0.007067829 -0.002313366 0.045006366 0.010332852 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -478.918786832722 -478.918804237473 -0.000017404751 -478.918804069326 0.000000168147 -478.918804287652 -0.000000218326 -478.918804306258 -0.000000018606 -478.918804308943 -0.000000002685 -478.918804309014 -0.000000000071 -478.918804309030 -0.000000000016 -478.918804309034 -0.000000000003 -478.918804309 9 4.764774025145e+02 -2.229055964807e+03 7.166863236487e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39782109. IVT= 74826 IEndB= 74826 NGot= 13421772800 MDV= 13383166944 LenX= 13383166944 LenY= 13383149079 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= 8778 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 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 -18.727507 -14.028543 -10.000609 -9.937433 -9.919838 -9.910845 -9.910160 -9.910115 -9.909695 -9.907515 -9.903461 -0.941514 -0.844080 -0.779336 -0.706132 -0.677821 -0.670872 -0.618386 -0.550201 -0.536259 -0.533619 -0.472471 -0.448227 -0.420648 -0.416617 -0.402722 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13252 0.85921 0.97239 0.85904 1.24282 1.06921 1.06624 0.44095 0.36402 0.26815 1.15921 0.83116 0.82928 0.69194 1.00215 1.10406 0.99464 0.18903 0.35955 0.20473 1.17426 0.81420 0.72689 0.70473 0.82686 0.96108 0.87079 0.05532 0.24990 0.13064 1.17442 0.81403 0.75739 0.38695 0.89442 0.89670 0.78751 -0.13715 -0.20839 0.15203 1.17440 0.81407 0.75182 0.55369 0.90947 0.91069 0.79028 0.07850 0.21329 0.24564 1.17439 0.81404 0.75211 0.55666 0.92702 0.89929 0.78527 0.13753 0.12181 0.20115 1.17442 0.81416 0.75620 0.51845 0.92014 0.90236 0.77989 0.10063 0.05503 0.19526 1.17442 0.81415 0.75619 0.52034 0.90563 0.91452 0.78256 -0.02749 0.15520 0.22749 1.17442 0.81418 0.75582 0.53025 0.92517 0.89176 0.78443 0.12484 0.02305 0.21754 1.17460 0.81424 0.79678 0.22148 0.83920 0.76133 0.86639 0.08972 0.11930 0.05358 1.17420 0.81434 0.72681 0.71032 0.91030 0.93807 0.88745 0.20350 0.23782 0.16918 0.51394 0.26154 0.50125 0.23021 0.51605 0.25258 0.51448 0.23750 0.49588 0.20434 0.51605 0.25715 0.51595 0.25699 0.51578 0.25447 0.50388 0.24190 0.50414 0.24209 0.51072 0.27954 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O N C C C C C C C C C H H H H H H H H H H H -0.274563 -0.365745 -0.514667 0.482098 -0.441838 -0.369263 -0.216544 -0.223007 -0.241455 0.263376 -0.771972 0.224512 0.268540 0.231370 0.248023 0.299783 0.226801 0.227065 0.229754 0.254226 0.253771 0.209736 0.00000 -5.37083342e-01 7.94067252e-01 -1.21572175e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3651 2.0183 -3.0901 3.9352 -64.2484 -60.9556 -68.8671 4.0707 -8.9084 4.3799 0.4419 3.7348 -4.1767 4.0707 -8.9084 4.3799 -40.7912 -17.4329 -7.5329 -12.4160 8.6891 -42.6503 -6.0329 -1.9074 -4.6148 -0.1888 -2356.2228 -348.4920 -277.9559 55.2371 -102.3995 22.6758 -25.4175 -52.9708 -45.3386 -467.0478 -511.8112 -103.8582 25.1156 -18.6820 25.5187 0 -478.9188043 2.787E-9 1.359E-5 0.3285598,2.7766988,-3.1052585,3.0264639,-6.623175,3.2563846 C01 [X(C9H11N1O1)] -0.5370833 0.7940673 -1.2157217 @ 0.000002012 -0.000010899 0.000020200 -0.000038457 0.000011197 0.000004903 0.000033321 0.000011250 0.000004207 0.000000041 -0.000042809 -0.000010813 -0.000029547 0.000005765 -0.000003123 0.000004940 0.000005951 -0.000001512 0.000019627 0.000013726 0.000018303 -0.000024050 0.000006607 0.000008379 0.000015571 -0.000024924 -0.000016412 0.000015154 0.000007346 -0.000027314 -0.000018437 -0.000001231 0.000006868 -0.000009546 0.000005331 -0.000023179 -0.000005211 0.000008483 0.000008796 0.000002313 0.000002672 -0.000004757 0.000005653 0.000005735 -0.000000296 0.000011454 0.000011064 0.000007294 -0.000003807 -0.000005731 -0.000005041 0.000004802 -0.000006134 0.000004482 -0.000001074 -0.000004181 0.000000476 0.000004368 -0.000000203 0.000005146 0.000007141 0.000006298 0.000008625 0.000003734 -0.000005314 -0.000005232 138.1024 AuxInfo=1/0/N:11,9,7,8,5,6,3,10,4,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,11.1/rA:22O1NCC3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;s2;s3;s4;s4;s5;s6;s7s8;s1s2;s10;s3;s3;s5;s6;s2;s7;s8;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2158 CBGUSER 000011500 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C9H11NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 138.1024 0 1 AuxInfo=1/0/N:11,9,7,8,5,6,3,10,4,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,11.1/rA:22O1NCC3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;s2;s3;s4;s4;s5;s6;s7s8;s1s2;s10;s3;s3;s5;s6;s2;s7;s8;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13270.inp" -scrdir="/scratch/" chk=000011500-Freq.chk nprocshared=12 mem=21GB #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 000011500 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000096 0.000027 0.104136 0.036848 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.680859e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 556.9734429930 132 308 132 40 40 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138.1024 AuxInfo=1/0/N:11,9,7,8,5,6,3,10,4,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,11.1/rA:22O1NCC3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;s2;s3;s4;s4;s5;s6;s7s8;s1s2;s10;s3;s3;s5;s6;s2;s7;s8;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.328582 0.000000 2.860109 1.473572 0.000000 4.005699 2.499929 1.524846 0.000000 5.309645 3.646388 2.556002 1.416325 0.000000 4.185162 3.051314 2.555910 1.419230 2.441884 0.000000 6.455947 4.830342 3.859111 2.460075 1.414619 2.824123 0.000000 5.563386 4.393887 3.855556 2.458223 2.821187 1.411438 2.445137 0.000000 6.565692 5.135677 4.369817 2.845080 2.449538 2.450967 1.413099 1.415832 0.000000 1.269382 1.388556 2.507779 3.611919 4.889638 3.847380 6.034896 5.221310 6.175855 0.000000 2.451403 2.466203 3.861325 4.816304 6.050338 4.888134 7.112971 6.149546 7.158532 1.526600 0.000000 3.552952 2.124726 1.107586 2.168035 2.630708 3.463284 4.043145 4.625783 4.860678 3.190720 4.448737 0.000000 2.325703 2.059923 1.106800 2.184378 3.257466 2.908647 4.479061 4.228786 4.872272 2.506200 4.020358 1.786027 0.000000 5.608188 3.908779 2.758259 2.178034 1.097531 3.437404 2.178827 3.918715 3.442118 5.189651 6.361422 2.367195 3.478941 0.000000 3.523238 2.857474 2.751923 2.177058 3.434269 1.096551 3.920661 2.179321 3.445220 3.271610 4.223256 3.819333 2.868810 4.341522 0.000000 3.232197 1.021107 2.153104 2.801782 3.742717 3.320082 4.825514 4.501050 5.142482 2.089150 2.593816 2.576461 2.984231 3.986629 3.251593 0.000000 7.437828 5.748095 4.733570 3.449934 2.178824 3.919993 1.095878 3.440033 2.179201 7.005275 8.075776 4.721998 5.369724 2.505638 5.016527 5.684314 0.000000 6.023019 5.091132 4.730464 3.448989 3.917125 2.175837 3.438773 1.095949 2.180312 5.729953 6.523817 5.594540 4.997027 5.014655 2.508144 5.194000 4.346784 0.000000 7.605650 6.200342 5.465557 3.940833 3.443622 3.444057 2.180598 2.183046 1.095754 7.219594 8.146355 5.935908 5.946502 4.348065 4.350932 6.158402 2.513024 2.513606 0.000000 2.780339 3.176191 4.487882 5.636998 6.821067 5.856525 7.976374 7.164026 8.128633 2.155753 1.103869 4.896824 4.551168 6.999884 5.217092 3.346996 8.902472 7.579826 9.143355 0.000000 2.746351 3.210840 4.516731 5.292246 6.611637 5.074547 7.554305 6.247798 7.400706 2.155120 1.103376 5.263075 4.548208 7.061732 4.231208 3.387508 8.572636 6.441059 8.330205 1.776018 0.000000 3.369055 2.579174 4.052302 4.833214 5.937940 4.933015 6.930983 6.086921 6.998149 2.214194 1.103943 4.555074 4.484525 6.236157 4.410507 2.255641 7.842202 6.483211 7.947116 1.795460 1.796732 0.000000 C9H11NO 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 0 138.1024 AuxInfo=1/0/N:11,9,7,8,5,6,3,10,4,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,11.1/rA:22O1NCC3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;s2;s3;s4;s4;s5;s6;s7s8;s1s2;s10;s3;s3;s5;s6;s2;s7;s8;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 2.8272593 0.5145097 0.4819552 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= 3916 NPrTT= 19965 LenC2= 3685 LenP2D= 12938. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.02D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 131 131 131 131 131 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -478.685256279572 -478.603071674272 0.082184605300 -478.823058658402 -0.219986984130 -478.825124224559 -0.002065566157 -478.877417884792 -0.052293660233 -478.918124141184 -0.040706256392 -478.918521516838 -0.000397375654 -478.918688738101 -0.000167221263 -478.918721255090 -0.000032516989 -478.918723982255 -0.000002727165 -478.918794952285 -0.000070970030 -478.918795054594 -0.000000102309 -478.918795101726 -0.000000047132 -478.918795149858 -0.000000048132 -478.918795166830 -0.000000016972 -478.918795167179 -0.000000000349 -478.918795167240 -0.000000000061 -478.918795167239 0.000000000000 -478.918795167 18 4.764774685659e+02 -2.229056269261e+03 7.166865625348e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39780745. IVT= 73462 IEndB= 73462 NGot= 2818572288 MDV= 2779967796 LenX= 2779967796 LenY= 2779949931 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571932 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39713839. 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 5.33D-15 1.45D-09 XBig12= 2.32D+02 7.52D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.33D-15 1.45D-09 XBig12= 4.84D+01 1.87D+00. 66 vectors produced by pass 2 Test12= 5.33D-15 1.45D-09 XBig12= 2.43D-01 8.00D-02. 66 vectors produced by pass 3 Test12= 5.33D-15 1.45D-09 XBig12= 5.32D-05 1.04D-03. 40 vectors produced by pass 4 Test12= 5.33D-15 1.45D-09 XBig12= 1.05D-08 1.39D-05. 4 vectors produced by pass 5 Test12= 5.33D-15 1.45D-09 XBig12= 1.04D-12 1.11D-07. 2 vectors produced by pass 6 Test12= 5.33D-15 1.45D-09 XBig12= 5.21D-16 2.93D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 310 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 103.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 142.942 -3.741 99.658 -8.938 3.982 68.088 235.188 -8.602 194.271 -35.663 16.645 126.509 (Enter /mnt/data/applications/G09/g09/l716.exe) PT530.600S 2017-04-17T02:51:51.000+02:00 -18.72750 -14.02854 -10.00061 -9.93743 -9.91983 -9.91084 -9.91015 -9.91011 -9.90969 -9.90751 -9.90346 -0.94151 -0.84408 -0.77933 -0.70613 -0.67782 -0.67087 -0.61838 -0.55020 -0.53626 -0.53362 -0.47247 -0.44823 -0.42065 -0.41662 -0.40272 -0.39740 -0.37686 -0.37280 -0.36361 -0.35143 -0.33630 -0.32367 -0.31415 -0.30360 -0.30033 -0.23219 -0.23032 -0.21307 -0.19871 -0.04431 -0.04167 -0.01731 0.05502 0.08719 0.09412 0.10206 0.11457 0.12710 0.12972 0.13932 0.14227 0.14887 0.15434 0.15981 0.16597 0.17998 0.18458 0.21523 0.22453 0.24184 0.25093 0.25647 0.27240 0.27403 0.27754 0.29324 0.30247 0.32517 0.33415 0.33948 0.35183 0.35898 0.36534 0.37393 0.39248 0.39456 0.40454 0.40627 0.41705 0.42527 0.43306 0.45757 0.47515 0.49109 0.49546 0.51176 0.58126 0.58674 0.60008 0.62031 0.62678 0.64277 0.65594 0.69400 0.72309 0.77422 0.78685 0.81248 0.82444 0.88021 0.90444 0.92055 0.93006 0.95126 0.97000 1.01191 1.02702 1.05491 1.06844 1.09977 1.11080 1.13807 1.16267 1.18328 1.24103 1.26458 1.32498 1.41591 1.47564 1.66763 22.29795 22.39664 22.52575 22.55171 22.60516 22.61319 22.65402 22.67783 22.77153 31.46492 41.54929 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O N C C C C C C C C C H H H H H H H H H H H -0.274589 -0.365813 -0.514646 0.482112 -0.441794 -0.369270 -0.216551 -0.222998 -0.241479 0.263441 -0.771977 0.224532 0.268525 0.231341 0.248038 0.299781 0.226801 0.227046 0.229741 0.254227 0.253795 0.209736 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O N C C C C C C C C C -0.274589 -0.066031 -0.021589 0.482112 -0.210453 -0.121232 0.010250 0.004048 -0.011738 0.263441 -0.054219 0.00000 6.00520703e-01 -8.96281020e-02 -1.42418252e+00 1.42942104e+02 -3.74083847e+00 9.96581164e+01 -8.93838178e+00 3.98220945e+00 6.80883203e+01 -14.6092 -5.6748 -0.0007 -0.0005 -0.0004 7.5164 19.6746 35.9599 65.5208 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.9790 35.6579 65.4116 77.7428 189.7234 217.0659 280.3659 319.6540 403.1739 431.5316 488.3874 547.4048 602.1360 604.9201 612.9825 619.5110 705.0597 754.7245 805.7041 854.3758 867.0854 916.5049 976.0412 977.6185 990.0941 995.4060 1011.8228 1026.9123 1040.7959 1080.7778 1093.4798 1172.3187 1187.1551 1214.5434 1227.4378 1253.6393 1319.0171 1351.8779 1385.3672 1388.2676 1441.6612 1450.0576 1465.3832 1470.8812 1483.5154 1487.7097 1595.5535 1614.5728 1619.1386 2982.7435 2995.6805 3040.6960 3096.4319 3100.5920 3114.8006 3123.9003 3135.8631 3146.7752 3163.8635 3555.4938 3.9230 3.6477 1.4867 2.1470 3.7526 4.7664 4.2739 2.3457 2.8023 2.6917 3.6741 2.0736 3.8576 3.5018 1.6731 4.9478 1.8106 1.8157 3.9602 1.2544 2.9291 1.4003 1.6595 1.4154 6.0467 1.3399 2.2484 2.1889 1.6446 2.2444 2.1890 1.0539 1.1121 2.4275 1.2347 2.0057 1.3446 1.4112 2.1311 1.9312 2.1471 1.0459 1.1341 1.1684 2.0108 1.8383 6.0697 6.1079 6.2175 1.0607 1.0360 1.1004 1.0995 1.0991 1.0875 1.0860 1.0912 1.0962 1.1015 1.0780 0.0008 0.0027 0.0037 0.0076 0.0796 0.1323 0.1979 0.1412 0.2684 0.2953 0.5163 0.3661 0.8241 0.7550 0.3704 1.1188 0.5303 0.6093 1.5147 0.5395 1.2975 0.6930 0.9314 0.7970 3.4924 0.7822 1.3562 1.3600 1.0496 1.5446 1.5421 0.8534 0.9234 2.1098 1.0960 1.8572 1.3783 1.5195 2.4099 2.1929 2.6292 1.2957 1.4349 1.4893 2.6074 2.3972 9.1041 9.3812 9.6036 5.5602 5.4780 5.9945 6.2113 6.2253 6.2163 6.2443 6.3223 6.3952 6.4965 8.0289 3.6131 2.8049 6.5420 1.5977 5.2621 4.8614 1.1280 3.1729 0.5250 4.0853 26.1724 45.6295 6.7936 39.7999 43.3346 2.1082 50.1414 48.3539 8.6185 0.0858 7.3219 2.2537 3.8354 0.1310 0.0469 0.9573 5.4832 11.5273 11.4728 16.6656 4.1682 0.1298 0.9035 2.0213 11.0580 129.0545 13.0628 3.6010 40.5303 22.1946 22.9162 14.9604 86.5884 18.7625 65.5458 98.4617 0.7429 36.0239 168.3271 39.4009 12.6625 14.7365 17.0960 13.5251 9.5540 0.7737 12.6302 40.3539 21.5725 15.2882 8 7 6 6 6 6 6 6 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