Gaussian 09 GINC-KIMIK2032 CBGUSER 000285038 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 154.10179999999997 0 1 AuxInfo=1/0/N:12,8,11,9,10,6,7,4,5,3,1,2/E:(4,5)(6,7)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:21O1O1NC3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;s1s2;;s3s4;s4;s4;s5;s6;s7;s9s10;s8;s6;s7;s8;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3294.inp" -scrdir="/scratch/" chk=000285038.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000285038 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 3 4 4 4 5 6 6 7 7 8 8 9 9 10 10 11 12 12 12 3 3 5 5 6 7 8 9 13 10 14 12 15 11 16 11 17 18 19 20 21 1.2191 1.2183 1.4896 1.4764 1.4045 1.4035 1.3439 1.3969 1.0889 1.3969 1.0935 1.4824 1.098 1.3991 1.0892 1.3987 1.0896 1.0891 1.0992 1.1061 1.1028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 2 5 5 6 3 3 4 4 4 9 4 4 10 5 5 12 6 6 11 7 7 11 9 9 10 8 8 8 19 19 20 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 2 5 5 6 7 7 4 8 8 9 13 13 10 14 14 12 15 15 11 16 16 11 17 17 10 18 18 19 20 21 20 21 21 124.8976 117.4784 117.6207 119.346 120.5341 120.1176 114.915 121.1866 123.8982 119.7172 120.1563 120.124 119.7482 119.7988 120.4482 125.4536 118.9712 115.5664 120.1976 119.8334 119.9685 120.1992 119.7475 120.0531 120.0175 119.9785 120.0035 112.3584 112.5745 111.3637 106.6837 106.9107 106.5646 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 2 2 6 6 7 7 5 5 7 7 5 5 6 6 3 3 4 4 4 4 13 13 4 4 14 14 5 5 5 15 15 15 6 6 16 16 7 7 17 17 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 11 4 8 4 8 3 8 3 8 9 13 9 13 10 14 10 14 12 15 12 15 11 16 11 16 11 17 11 17 19 20 21 19 20 21 10 18 10 18 9 18 9 18 122.6634 -57.4431 -57.9647 121.9288 -123.1029 57.0068 57.4486 -122.4416 -178.9114 1.6667 0.5394 -178.8825 178.8941 -1.9015 -0.5501 178.6543 0.3595 -178.5137 -179.7569 1.3699 -0.1453 -179.9091 179.2767 -0.487 0.1667 179.9912 -179.0324 0.7921 158.8058 38.3293 -81.2848 -22.287 -142.7635 97.6223 -0.2371 -179.979 179.5263 -0.2156 0.2265 179.9683 -179.5975 0.1444 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 106 126 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4095 NPrTT= 21189 LenC2= 3875 LenP2D= 13722. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 9.61D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00049 0.00235 0.00744 0.01723 0.01811 0.01982 0.02012 0.02083 0.02102 0.02111 0.02116 0.02119 0.02121 0.02156 0.02769 0.07152 0.07783 0.09578 0.14688 0.15726 0.15912 0.15978 0.15999 0.16002 0.16013 0.16173 0.16294 0.21514 0.21956 0.22006 0.23488 0.23787 0.24007 0.26636 0.28454 0.32530 0.33382 0.33789 0.33920 0.34356 0.34830 0.34866 0.34911 0.34927 0.35243 0.35479 0.38208 0.40925 0.41826 0.43916 0.45440 0.45765 0.46340 0.50649 0.57993 0.66695 0.95105 RFO step: Lambda=-4.14518100D-08. 1 2 0.00100938 0.00000099 0.00000098 0.00000024 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 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 2.43976 2.44118 2.82042 2.81867 2.69281 2.68761 2.58416 2.66493 2.07090 2.66789 2.06358 2.84332 2.07644 2.67193 2.07019 2.67091 2.07015 2.07016 2.09492 2.07950 2.08837 2.15799 2.06196 2.06312 2.05174 2.16090 2.07049 2.05586 2.05952 2.16778 2.10893 2.08575 2.08795 2.09868 2.08623 2.09824 2.26129 2.00103 2.02026 2.09668 2.08855 2.09780 2.10708 2.08172 2.09437 2.08443 2.09882 2.09991 1.91597 1.97901 1.92039 1.86337 1.86712 1.91394 2.31359 -0.82046 -0.84323 2.30590 -2.42369 0.70985 0.72967 -2.41998 -3.11663 0.06092 0.01383 -3.09181 3.12309 -0.00884 -0.00662 -3.13856 0.03637 -3.06567 -3.09715 0.08399 -0.01060 -3.13328 3.09500 -0.02768 -0.00382 -3.13854 3.12806 -0.00667 1.86130 -0.22095 -2.37154 -1.32020 2.88073 0.73014 -0.00003 -3.13323 3.12255 -0.01065 0.00721 3.14041 -3.14130 -0.00810 0.00007 -0.00004 0.00003 -0.00005 -0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00003 -0.00005 0.00002 -0.00007 0.00002 0.00005 -0.00001 0.00000 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 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00003 -0.00003 -0.00001 -0.00008 -0.00003 -0.00004 0.00001 0.00001 0.00001 0.00000 -0.00006 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00006 0.00001 -0.00003 0.00001 -0.00009 0.00008 0.00009 -0.00013 0.00004 -0.00003 -0.00001 0.00003 -0.00002 0.00006 -0.00003 -0.00001 0.00010 -0.00009 0.00006 0.00003 -0.00009 0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00003 0.00000 -0.00002 0.00002 0.00001 0.00006 -0.00007 -0.00019 -0.00001 0.00020 0.00055 0.00086 0.00078 0.00109 0.00051 0.00018 0.00071 0.00039 0.00007 -0.00007 -0.00012 -0.00027 -0.00013 -0.00013 0.00008 0.00007 -0.00036 -0.00061 -0.00003 -0.00028 0.00006 0.00005 0.00021 0.00019 0.00002 0.00006 0.00003 0.00006 -0.00105 -0.00085 -0.00109 -0.00079 -0.00059 -0.00084 0.00004 -0.00001 0.00006 0.00001 -0.00009 -0.00004 -0.00012 -0.00007 0.00006 -0.00006 0.00015 -0.00006 -0.00002 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00010 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00004 -0.00001 0.00001 -0.00004 0.00001 0.00003 0.00001 -0.00004 0.00003 -0.00012 0.00008 0.00004 -0.00001 -0.00003 0.00004 -0.00002 0.00001 0.00001 0.00002 -0.00006 0.00005 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00006 -0.00003 0.00002 0.00006 0.00004 -0.00015 0.00054 0.00053 0.00055 0.00054 -0.00011 -0.00010 0.00013 0.00015 0.00011 0.00008 -0.00012 -0.00015 -0.00011 -0.00016 0.00014 0.00009 -0.00002 -0.00007 -0.00003 -0.00009 0.00002 -0.00004 0.00005 -0.00001 -0.00005 -0.00007 0.00000 -0.00002 -0.00139 -0.00149 -0.00129 -0.00134 -0.00144 -0.00124 0.00007 -0.00004 0.00013 0.00002 -0.00006 0.00005 -0.00003 0.00007 0.00014 -0.00003 0.00012 -0.00007 -0.00010 0.00000 -0.00004 0.00003 0.00001 0.00000 0.00001 0.00004 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00003 -0.00007 0.00011 0.00010 -0.00017 0.00007 -0.00015 0.00007 0.00007 -0.00003 0.00003 0.00001 -0.00003 0.00011 -0.00009 0.00008 -0.00004 -0.00003 0.00000 -0.00002 0.00002 -0.00002 -0.00001 0.00003 0.00001 -0.00002 0.00001 0.00007 0.00003 -0.00006 -0.00013 0.00003 0.00005 0.00110 0.00139 0.00133 0.00163 0.00040 0.00008 0.00085 0.00053 0.00019 0.00001 -0.00024 -0.00042 -0.00024 -0.00030 0.00021 0.00016 -0.00038 -0.00068 -0.00007 -0.00037 0.00008 0.00001 0.00026 0.00018 -0.00002 -0.00001 0.00003 0.00004 -0.00243 -0.00233 -0.00238 -0.00213 -0.00203 -0.00208 0.00011 -0.00004 0.00019 0.00003 -0.00014 0.00001 -0.00015 0.00000 2.43990 2.44115 2.82055 2.81860 2.69271 2.68761 2.58413 2.66495 2.07091 2.66789 2.06359 2.84336 2.07645 2.67194 2.07019 2.67093 2.07015 2.07016 2.09494 2.07950 2.08835 2.15796 2.06189 2.06323 2.05184 2.16072 2.07056 2.05571 2.05959 2.16785 2.10890 2.08578 2.08796 2.09865 2.08634 2.09815 2.26137 2.00100 2.02022 2.09668 2.08853 2.09782 2.10706 2.08171 2.09440 2.08444 2.09880 2.09992 1.91604 1.97904 1.92033 1.86324 1.86715 1.91400 2.31468 -0.81907 -0.84190 2.30753 -2.42329 0.70993 0.73051 -2.41945 -3.11644 0.06093 0.01359 -3.09223 3.12285 -0.00914 -0.00640 -3.13840 0.03599 -3.06636 -3.09722 0.08362 -0.01052 -3.13327 3.09525 -0.02750 -0.00384 -3.13855 3.12809 -0.00662 1.85887 -0.22329 -2.37393 -1.32233 2.87870 0.72806 0.00009 -3.13327 3.12274 -0.01062 0.00707 3.14042 -3.14145 -0.00810 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000016 0.005125 0.001009 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.256233e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 3 4 4 4 5 6 6 7 7 8 8 9 9 10 10 11 12 12 12 3 3 5 5 6 7 8 9 13 10 14 12 15 11 16 11 17 18 19 20 21 1.2911 1.2918 1.4925 1.4916 1.425 1.4222 1.3675 1.4102 1.0959 1.4118 1.092 1.5046 1.0988 1.4139 1.0955 1.4134 1.0955 1.0955 1.1086 1.1004 1.1051 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 1 1 2 5 5 6 3 3 4 4 4 9 4 4 10 5 5 12 6 6 11 7 7 11 9 9 10 8 8 8 19 19 20 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 2 5 5 6 7 7 4 8 8 9 13 13 10 14 14 12 15 15 11 16 16 11 17 17 10 18 18 19 20 21 20 21 21 123.6439 118.1416 118.2083 117.556 123.8103 118.6304 117.7921 118.0019 124.2045 120.8326 119.5045 119.631 120.2453 119.5321 120.2203 129.5624 114.6506 115.7522 120.1312 119.665 120.195 120.7266 119.2736 119.9986 119.4291 120.2534 120.3158 109.7771 113.3887 110.0303 106.7633 106.978 109.6608 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 2 2 6 6 7 7 5 5 7 7 5 5 6 6 3 3 4 4 4 4 13 13 4 4 14 14 5 5 5 15 15 15 6 6 16 16 7 7 17 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 4 8 4 8 3 8 3 8 9 13 9 13 10 14 10 14 12 15 12 15 11 16 11 16 11 17 11 17 19 20 21 19 20 21 10 18 10 18 9 18 9 132.5588 -47.0089 -48.3138 132.1185 -138.8672 40.6713 41.8067 -138.6548 -178.5696 3.4903 0.7924 -177.1477 178.9401 -0.5068 -0.3792 -179.826 2.084 -175.6502 -177.4536 4.8122 -0.6073 -179.5235 177.3303 -1.5859 -0.2186 -179.825 179.2244 -0.382 106.6448 -12.6597 -135.8794 -75.6416 165.0539 41.8342 -0.0016 -179.5208 178.9089 -0.6104 0.4133 179.9322 -179.9832 -DE/DX = 0.0|-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 0 154.10179999999997 AuxInfo=1/0/N:12,8,11,9,10,6,7,4,5,3,1,2/E:(4,5)(6,7)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:21O1O1NC3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;s1s2;;s3s4;s4;s4;s5;s6;s7;s9s10;s8;s6;s7;s8;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.160978 0.000000 1.219113 1.218270 0.000000 3.417105 2.930483 2.500318 0.000000 2.319714 2.320744 1.489620 1.476370 0.000000 4.230031 4.214345 3.595465 1.404535 2.486939 0.000000 4.182575 2.924754 3.076393 1.403469 2.500959 2.433243 0.000000 2.950438 3.371063 2.469492 2.489769 1.343918 3.122284 3.576268 0.000000 5.467587 5.180858 4.771394 2.422617 3.768970 1.396859 2.801236 4.450653 0.000000 5.431263 4.204088 4.395305 2.422120 3.778292 2.801390 1.396911 4.778816 2.423131 0.000000 5.976432 5.179049 5.097110 2.796853 4.273057 2.423766 2.423461 5.133682 1.399086 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6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13262 0.85890 0.98491 0.90233 1.02032 1.35410 0.97013 0.28298 0.42390 0.23598 1.13261 0.85891 0.98492 0.90094 1.17315 1.01415 1.15956 0.37535 0.21411 0.34914 1.15952 0.83056 0.90106 0.57982 0.99094 1.00861 0.97776 0.22328 0.13819 0.16948 1.17431 0.81393 0.75482 0.40760 0.88882 0.90380 0.83590 -0.13146 -0.05041 0.09109 1.17434 0.81385 0.76278 0.37581 0.90049 0.83390 0.85492 -0.06285 -0.02595 0.17451 1.17438 0.81400 0.75468 0.53680 0.92896 0.88308 0.81207 0.07102 0.20827 0.20944 1.17437 0.81398 0.75455 0.54577 0.93554 0.88598 0.80218 0.06736 0.17379 0.21590 1.17441 0.81407 0.75750 0.49280 0.92372 0.89062 0.78180 0.04461 0.15081 0.21491 1.17439 0.81413 0.75636 0.50655 0.92698 0.88508 0.81006 0.02560 0.12689 0.19785 1.17439 0.81411 0.75629 0.51340 0.92649 0.88786 0.80697 0.00485 0.14768 0.19505 1.17440 0.81414 0.75729 0.51939 0.94706 0.87114 0.79933 0.14900 0.04882 0.15385 1.17414 0.81437 0.72305 0.70886 0.87206 0.93812 0.94389 0.12270 0.22537 0.22676 0.51781 0.22776 0.51180 0.21211 0.51144 0.23042 0.51854 0.24692 0.51826 0.24582 0.51863 0.24518 0.51063 0.25715 0.50281 0.22978 0.50460 0.24981 -1.5663 -2.9926 -1.5894 3.7330 -63.5421 -68.4534 -72.7077 -6.8099 -5.3743 -3.1956 4.6923 -0.2190 -4.4733 -6.8099 -5.3743 -3.1956 -29.9944 -7.6165 -12.7419 -8.7167 -10.8067 -17.0309 -4.8542 2.8665 -6.2093 7.7998 -1836.6815 -599.9871 -268.1894 3.0972 -73.6802 8.7932 -6.9494 -44.2004 -3.9225 -420.1992 -400.1199 -134.4549 -28.8576 -17.0897 10.4036 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.10179999999997 AuxInfo=1/0/N:12,8,11,9,10,6,7,4,5,3,1,2/E:(4,5)(6,7)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:21O1O1NC3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;s1s2;;s3s4;s4;s4;s5;s6;s7;s9s10;s8;s6;s7;s8;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.276774 0.000000 1.291067 1.291819 0.000000 3.590528 2.978453 2.555065 0.000000 2.390000 2.391455 1.492505 1.491577 0.000000 4.532078 4.347818 3.735719 1.424975 2.494373 0.000000 4.310803 2.916819 3.112452 1.422223 2.570672 2.448555 0.000000 2.899297 3.483281 2.452355 2.527456 1.367480 3.038307 3.740986 0.000000 5.801255 5.332473 4.937153 2.465596 3.803883 1.410219 2.829524 4.411337 0.000000 5.626137 4.246078 4.480994 2.457355 3.850602 2.816314 1.411784 4.919071 2.441452 0.000000 6.269075 5.297237 5.245022 2.850358 4.340175 2.447397 2.455578 5.198331 1.413927 1.413387 0.000000 2.941304 4.098764 3.030976 3.967235 2.599009 4.494521 5.103563 1.504620 5.883702 6.359252 6.696385 0.000000 4.517323 4.847383 3.977601 2.183949 2.681052 1.095873 3.442142 2.791577 2.172051 3.911533 3.437319 4.090292 0.000000 4.135100 2.263764 2.886495 2.178586 2.805426 3.439577 1.092002 4.021639 3.921494 2.176586 3.443946 5.199257 4.346861 0.000000 3.961069 4.355841 3.426600 2.676222 2.081055 2.756729 3.925367 1.098806 4.011168 4.886001 4.929402 2.215376 2.388274 4.406775 0.000000 6.609358 6.355886 5.856110 3.453967 4.666186 2.172109 3.924933 5.083468 1.095499 3.437282 2.181143 6.494846 2.494364 5.016924 4.543369 0.000000 6.340814 4.682124 5.167102 3.444808 4.735743 3.911774 2.169260 5.854042 3.436087 1.095474 2.178528 7.249045 5.006939 2.497120 5.870725 4.346105 0.000000 7.332297 6.304187 6.315648 3.945835 5.435521 3.440969 3.447627 6.267805 2.181755 2.181935 1.095483 7.769198 4.342409 4.348153 5.935030 2.516855 2.514075 0.000000 3.260125 4.848322 3.649805 4.505686 3.224287 4.778433 5.770396 2.149795 6.164604 6.958541 7.135016 1.108586 4.151550 5.982406 2.666783 6.636596 7.912841 8.185807 0.000000 2.359044 3.630650 2.675690 4.305976 2.821960 5.080633 5.266763 2.188459 6.472854 6.618554 7.141694 1.100426 4.814866 5.155372 3.127616 7.184036 7.418071 8.234500 1.773018 0.000000 3.955107 4.831110 3.915830 4.618064 3.368397 5.096663 5.689434 2.150401 6.422916 6.902299 7.224673 1.105116 4.695402 5.763424 2.469503 6.997559 7.765501 8.270464 1.779248 1.802924 0.000000 1.7679760 0.6109923 0.4936164 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= 136 136 136 136 136 MxSgAt= 21 MxSgA2= 21. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4095 NPrTT= 21189 LenC2= 3863 LenP2D= 13625. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 9.94D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 136 136 136 136 136 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -552.399515766745 -552.396465455136 0.003050311609 -552.690093387099 -0.293627931963 -552.698878937446 -0.008785550347 -552.712929943807 -0.014051006361 -552.726405419607 -0.013475475801 -552.728706996621 -0.002301577013 -552.728771462712 -0.000064466091 -552.728777229551 -0.000005766839 -552.728824854467 -0.000047624916 -552.728824700352 0.000000154115 -552.728824998430 -0.000000298078 -552.728824967461 0.000000030969 -552.728825057587 -0.000000090126 -552.728825058276 -0.000000000689 -552.728825058365 -0.000000000088 -552.728825058383 -0.000000000019 -552.728825058383 0.000000000000 -552.728825058 18 5.509369631820e+02 -2.608663235314e+03 8.455135129029e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418556. IVT= 77380 IEndB= 77380 NGot= 939524096 MDV= 893448281 LenX= 893448281 LenY= 893428796 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.16240807e-01 -1.17738372e+00 -6.25300988e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.057789605 -0.017745805 0.075218089 -0.016527680 0.086167990 -0.042275806 -0.028525649 -0.059073741 -0.028225749 0.009765089 0.002361368 0.000154012 -0.018363293 -0.002832089 -0.001627451 0.001718119 -0.006730036 0.002104149 0.001996503 0.011053353 -0.005089943 0.004812845 -0.011800948 -0.000322108 -0.006556459 -0.007515483 0.004132391 -0.003909410 0.008180206 -0.004580557 -0.011227604 0.000271917 0.000194784 0.021546120 -0.001988143 0.005474677 0.002890179 -0.002754799 0.002156064 -0.000511871 -0.001015278 -0.000498689 -0.004665118 0.004785508 -0.000056389 -0.002416409 -0.002913042 0.002158641 -0.001772829 0.002910571 -0.002111208 -0.004547858 0.000311796 0.000114707 -0.001373562 -0.003019098 -0.001754850 -0.001624744 0.000567094 -0.001493488 0.001504028 0.000778656 -0.003671276 0.086167990 0.020203800 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -552.747235472221 -552.747373535417 -0.000138063196 -552.747371238314 0.000002297103 -552.747372917942 -0.000001679628 -552.747373737362 -0.000000819420 -552.747374972731 -0.000001235369 -552.747372173220 0.000002799511 -552.747372240826 -0.000000067606 -552.747372225904 0.000000014923 -552.747372239280 -0.000000013376 -552.747372242879 -0.000000003600 -552.747372242944 -0.000000000064 -552.747372242949 -0.000000000006 -552.747372242955 -0.000000000006 -552.747372243 14 5.501087478492e+02 -2.584317278701e+03 8.339472760867e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418556. IVT= 77380 IEndB= 77380 NGot= 939524096 MDV= 893448281 LenX= 893448281 LenY= 893428796 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.804673 -18.804539 -14.211546 -9.977137 -9.947295 -9.939887 -9.922516 -9.919690 -9.919121 -9.917223 -9.915337 -9.911983 -1.112066 -0.956295 -0.804973 -0.771162 -0.701743 -0.688048 -0.678785 -0.613720 -0.564545 -0.555228 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13277 0.85881 0.99240 0.93196 0.97529 1.35042 0.95670 0.27433 0.44007 0.28240 1.13277 0.85882 0.99219 0.92859 1.20308 0.96814 1.11365 0.40077 0.23292 0.36724 1.15970 0.83050 0.89600 0.65809 0.96858 0.97893 0.95248 0.19925 0.13253 0.20503 1.17435 0.81396 0.75378 0.43297 0.87518 0.91665 0.81204 -0.12757 -0.13380 0.15585 1.17441 0.81388 0.76450 0.39787 0.88877 0.82216 0.84785 -0.06558 -0.05299 0.18770 1.17440 0.81402 0.75345 0.55486 0.92340 0.89848 0.78488 0.07533 0.18191 0.22636 1.17440 0.81401 0.75432 0.56296 0.92767 0.91377 0.76701 0.05849 0.17380 0.22353 1.17446 0.81405 0.75959 0.52594 0.92386 0.88994 0.75540 0.02916 0.12069 0.21639 1.17441 0.81415 0.75571 0.52185 0.91869 0.90955 0.77735 0.02145 0.10896 0.22428 1.17442 0.81413 0.75578 0.52784 0.91927 0.91176 0.77281 0.01122 0.11278 0.22354 1.17443 0.81416 0.75734 0.53120 0.94204 0.89050 0.76664 0.14641 0.00727 0.20260 1.17418 0.81436 0.72486 0.71958 0.86176 0.94510 0.92866 0.12334 0.23523 0.19668 0.51597 0.23806 0.51028 0.20518 0.51222 0.24407 0.51550 0.25341 0.51531 0.25253 0.51536 0.25083 0.50114 0.25480 0.50590 0.23793 0.50711 0.26522 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O N C C C C C C C C C H H H H H H H H H -0.195158 -0.198148 0.018906 0.326599 0.221414 -0.387087 -0.369953 -0.209475 -0.226411 -0.223538 -0.232586 -0.723756 0.245969 0.284537 0.243711 0.231093 0.232162 0.233813 0.244062 0.256173 0.227672 0.00000 -7.52335642e-01 -1.42575922e+00 -5.44301147e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9122 -3.6239 -1.3835 4.3248 -64.6208 -67.3730 -73.8333 -8.5039 -4.7747 -2.5330 3.9883 1.2361 -5.2243 -8.5039 -4.7747 -2.5330 -41.6417 -15.8620 -5.6349 -12.8937 -18.2645 -16.0503 -1.5683 -0.1812 -3.7530 5.4991 -1945.5934 -683.4326 -197.4941 -16.2386 -82.5771 -2.2626 -16.8102 -49.6710 -1.3001 -439.7378 -415.5137 -139.8850 -27.9360 -17.9777 3.4868 0 -552.7473722 3.573E-9 2.354E-5 2.9651764,0.9189736,-3.88415,-6.3224456,-3.5499064,-1.8832296 C01 [X(C9H9N1O2)] -0.7523356 -1.4257592 -0.5443011 @ 0.000042608 -0.000022113 0.000058658 -0.000008535 -0.000035659 0.000026587 -0.000041381 0.000090772 -0.000044127 0.000004106 -0.000011678 0.000044796 -0.000044385 -0.000067232 -0.000046171 0.000015601 0.000011903 -0.000009475 0.000020967 -0.000003560 0.000000376 -0.000015887 0.000024608 -0.000006832 -0.000007559 0.000000406 -0.000010104 0.000007505 0.000008377 -0.000005528 -0.000001168 -0.000001544 0.000001871 0.000018745 -0.000006935 0.000032048 0.000000550 -0.000006612 -0.000010841 0.000002836 0.000014728 -0.000001341 -0.000002800 -0.000000800 0.000007513 0.000000781 -0.000004463 -0.000011570 0.000002875 0.000003848 0.000000501 0.000000245 -0.000000546 -0.000008347 -0.000000978 0.000002042 -0.000007539 0.000001524 0.000000367 -0.000005893 0.000004351 0.000004089 -0.000004582 154.10179999999997 AuxInfo=1/0/N:12,8,11,9,10,6,7,4,5,3,1,2/E:(4,5)(6,7)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:21O1O1NC3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;s1s2;;s3s4;s4;s4;s5;s6;s7;s9s10;s8;s6;s7;s8;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000285038 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C9H9NO2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 154.10179999999997 0 1 AuxInfo=1/0/N:12,8,11,9,10,6,7,4,5,3,1,2/E:(4,5)(6,7)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:21O1O1NC3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;s1s2;;s3s4;s4;s4;s5;s6;s7;s9s10;s8;s6;s7;s8;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10454.inp" -scrdir="/scratch/" chk=000285038-Freq.chk nprocshared=4 mem=3GB #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 000285038 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000112 0.000028 0.007503 0.002467 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.034104e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 647.5138741058 138 324 138 43 43 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.10179999999997 AuxInfo=1/0/N:12,8,11,9,10,6,7,4,5,3,1,2/E:(4,5)(6,7)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:21O1O1NC3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;s1s2;;s3s4;s4;s4;s5;s6;s7;s9s10;s8;s6;s7;s8;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.276774 0.000000 1.291068 1.291819 0.000000 3.590527 2.978453 2.555064 0.000000 2.390000 2.391456 1.492505 1.491578 0.000000 4.532078 4.347818 3.735719 1.424975 2.494373 0.000000 4.310803 2.916819 3.112452 1.422223 2.570673 2.448555 0.000000 2.899296 3.483281 2.452355 2.527455 1.367479 3.038307 3.740985 0.000000 5.801255 5.332473 4.937153 2.465596 3.803884 1.410219 2.829524 4.411337 0.000000 5.626137 4.246078 4.480993 2.457356 3.850603 2.816315 1.411785 4.919071 2.441452 0.000000 6.269075 5.297236 5.245022 2.850358 4.340175 2.447397 2.455578 5.198331 1.413927 1.413387 0.000000 2.941304 4.098764 3.030976 3.967235 2.599008 4.494520 5.103562 1.504620 5.883701 6.359252 6.696385 0.000000 4.517323 4.847383 3.977600 2.183949 2.681051 1.095872 3.442142 2.791576 2.172051 3.911533 3.437319 4.090292 0.000000 4.135100 2.263764 2.886494 2.178585 2.805426 3.439577 1.092001 4.021639 3.921494 2.176586 3.443946 5.199256 4.346861 0.000000 3.961068 4.355842 3.426601 2.676222 2.081055 2.756729 3.925367 1.098806 4.011168 4.886002 4.929402 2.215375 2.388274 4.406775 0.000000 6.609358 6.355885 5.856109 3.453967 4.666186 2.172109 3.924933 5.083468 1.095499 3.437282 2.181143 6.494845 2.494364 5.016924 4.543369 0.000000 6.340815 4.682124 5.167102 3.444809 4.735744 3.911774 2.169260 5.854042 3.436088 1.095474 2.178528 7.249045 5.006939 2.497120 5.870726 4.346104 0.000000 7.332297 6.304187 6.315648 3.945836 5.435522 3.440970 3.447627 6.267805 2.181756 2.181935 1.095483 7.769198 4.342410 4.348153 5.935031 2.516855 2.514074 0.000000 3.260125 4.848322 3.649805 4.505685 3.224286 4.778432 5.770395 2.149795 6.164603 6.958541 7.135015 1.108587 4.151549 5.982406 2.666782 6.636595 7.912841 8.185807 0.000000 2.359044 3.630651 2.675691 4.305976 2.821960 5.080632 5.266763 2.188459 6.472854 6.618554 7.141694 1.100426 4.814865 5.155372 3.127615 7.184036 7.418071 8.234500 1.773019 0.000000 3.955107 4.831110 3.915830 4.618063 3.368396 5.096663 5.689434 2.150401 6.422916 6.902300 7.224673 1.105116 4.695402 5.763424 2.469503 6.997558 7.765502 8.270465 1.779247 1.802924 0.000000 C9H9NO2 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 0 154.10179999999997 AuxInfo=1/0/N:12,8,11,9,10,6,7,4,5,3,1,2/E:(4,5)(6,7)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:21O1O1NC3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;s1s2;;s3s4;s4;s4;s5;s6;s7;s9s10;s8;s6;s7;s8;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 1.7679758 0.6109923 0.4936164 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4095 NPrTT= 21189 LenC2= 3863 LenP2D= 13625. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 9.94D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 136 136 136 136 136 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -552.405900242982 -552.521020295822 -0.115120052839 -552.699202429129 -0.178182133307 -552.123075280370 0.576127148759 -552.692372831147 -0.569297550777 -552.731700938582 -0.039328107435 -552.744654965836 -0.012954027254 -552.747202463853 -0.002547498017 -552.747350605394 -0.000148141541 -552.747358746747 -0.000008141353 -552.747360184575 -0.000001437828 -552.747357938153 0.000002246422 -552.747360297455 -0.000002359302 -552.747360390181 -0.000000092726 -552.747360414703 -0.000000024522 -552.747360418178 -0.000000003475 -552.747360418423 -0.000000000245 -552.747360418428 -0.000000000006 -552.747360418428 0.000000000000 -552.747360418 19 5.501087884082e+02 -2.584317342107e+03 8.339473191746e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47418784. IVT= 77608 IEndB= 77608 NGot= 402653184 MDV= 356577141 LenX= 356577141 LenY= 356557656 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652832 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47347509. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 6.19D-15 1.52D-09 XBig12= 3.56D+02 1.17D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 6.19D-15 1.52D-09 XBig12= 2.59D+02 6.10D+00. 63 vectors produced by pass 2 Test12= 6.19D-15 1.52D-09 XBig12= 6.00D-01 9.43D-02. 63 vectors produced by pass 3 Test12= 6.19D-15 1.52D-09 XBig12= 4.09D-04 2.41D-03. 46 vectors produced by pass 4 Test12= 6.19D-15 1.52D-09 XBig12= 5.36D-08 2.19D-05. 7 vectors produced by pass 5 Test12= 6.19D-15 1.52D-09 XBig12= 5.65D-12 2.55D-07. 2 vectors produced by pass 6 Test12= 6.19D-15 1.52D-09 XBig12= 8.66D-16 2.94D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 307 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 113.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 159.111 -14.236 117.990 0.675 -9.115 64.036 298.379 -54.264 279.006 21.941 -43.956 129.093 (Enter /mnt/data/applications/G09/g09/l716.exe) PT658.800S 2018-03-29T04:39:14.000+02:00 -18.80468 -18.80454 -14.21155 -9.97713 -9.94729 -9.93988 -9.92251 -9.91969 -9.91912 -9.91722 -9.91533 -9.91198 -1.11207 -0.95630 -0.80497 -0.77116 -0.70174 -0.68805 -0.67878 -0.61372 -0.56454 -0.55523 -0.51008 -0.49251 -0.46757 -0.45081 -0.44891 -0.42119 -0.41217 -0.40269 -0.38720 -0.38316 -0.37071 -0.34934 -0.34001 -0.32323 -0.31454 -0.28163 -0.27127 -0.25606 -0.24281 -0.23829 -0.22099 -0.13462 -0.07407 -0.04958 -0.02390 0.05460 0.08261 0.09286 0.09505 0.10671 0.12175 0.13050 0.13860 0.14433 0.15133 0.15557 0.17794 0.18112 0.19987 0.20744 0.21876 0.23194 0.23678 0.24997 0.25429 0.26518 0.27242 0.27832 0.30150 0.31881 0.32483 0.33747 0.34362 0.34977 0.36195 0.37379 0.37764 0.38506 0.39327 0.39866 0.42137 0.42835 0.44313 0.45113 0.46893 0.48042 0.50340 0.52541 0.53929 0.56388 0.58167 0.58722 0.61025 0.61273 0.62764 0.64333 0.66750 0.71148 0.72270 0.74944 0.77283 0.81209 0.82790 0.85466 0.89241 0.89817 0.92618 0.93672 0.97588 0.98091 1.02551 1.03512 1.07486 1.09460 1.12305 1.17610 1.20349 1.25333 1.28984 1.31298 1.35690 1.47545 1.55699 1.70082 22.26656 22.46281 22.54273 22.56354 22.59461 22.63833 22.66606 22.68479 22.76205 31.30955 41.45081 41.52927 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 O O N C C C C C C C C C H H H H H H H H H -0.195163 -0.198122 0.018883 0.326649 0.221414 -0.387128 -0.369966 -0.209453 -0.226386 -0.223575 -0.232577 -0.723740 0.245979 0.284551 0.243692 0.231084 0.232170 0.233805 0.244049 0.256166 0.227669 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O N C C C C C C C C C -0.195163 -0.198122 0.018883 0.326649 0.221414 -0.141149 -0.085416 0.034239 0.004698 0.008595 0.001228 0.004144 0.00000 -7.32613430e-01 -1.46155477e+00 -4.71375558e-01 1.59110843e+02 -1.42362316e+01 1.17990074e+02 6.75067518e-01 -9.11459698e+00 6.40357358e+01 -10.6534 -7.7644 -6.6384 -0.0008 -0.0006 -0.0005 26.8099 59.0224 100.3603 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.6278 59.0047 100.3539 119.1215 150.0175 225.9501 266.4297 303.6039 321.4139 358.0427 405.3695 457.8150 507.2471 601.6843 620.2725 655.0610 700.4623 708.9128 762.8597 775.0646 847.3037 854.4769 917.3824 932.7124 980.2542 981.4315 988.8504 1001.1106 1033.5031 1039.9287 1086.8430 1128.2739 1175.0454 1196.8332 1215.8984 1245.4688 1304.8015 1321.9384 1367.8781 1374.3912 1400.2796 1433.3430 1457.4406 1461.5971 1479.5385 1579.6348 1608.1140 1646.3453 2977.7334 3053.5107 3106.6585 3124.8267 3127.7234 3136.8864 3149.4221 3164.9833 3188.7557 6.4238 3.4611 2.4089 1.7358 3.7888 3.8154 3.3203 4.1233 7.0781 4.5946 2.8826 4.8179 3.6379 6.4180 6.6109 5.6350 2.5344 2.9101 6.2765 2.0237 1.2186 1.2435 3.0138 1.6186 1.6321 1.9168 4.2897 1.3343 2.0634 1.5797 1.6298 2.4946 1.0530 1.1305 9.2055 4.1156 1.3240 1.4111 5.7509 6.5804 1.2130 2.2485 1.0767 1.1168 2.1531 5.7450 6.0515 6.8717 1.0409 1.0929 1.0938 1.0933 1.0857 1.0887 1.0944 1.0996 1.0951 0.0027 0.0071 0.0143 0.0145 0.0502 0.1148 0.1389 0.2239 0.4308 0.3470 0.2791 0.5950 0.5515 1.3689 1.4986 1.4247 0.7327 0.8617 2.1521 0.7163 0.5154 0.5349 1.4944 0.8296 0.9240 1.0878 2.4714 0.7879 1.2986 1.0066 1.1342 1.8710 0.8567 0.9541 8.0185 3.7614 1.3281 1.4529 6.3398 7.3236 1.4014 2.7217 1.3474 1.4057 2.7769 8.4460 9.2204 10.9739 5.4381 6.0038 6.2196 6.2898 6.2576 6.3119 6.3954 6.4900 6.5604 0.6195 1.5255 1.1120 0.9358 1.8569 3.0399 0.2474 0.7341 0.2399 1.5509 0.1349 0.3825 8.3149 4.7008 4.7954 4.2131 28.4710 27.0254 19.1302 66.2380 18.3105 1.9808 1.5939 5.6755 11.2561 6.0967 2.7909 1.1783 4.7892 5.8461 7.4450 3.4584 0.4301 4.5303 118.9197 31.8821 21.4641 8.6331 133.4263 6.7961 8.8970 12.4843 19.9423 21.8003 12.2519 1.7894 0.6140 7.1273 11.8307 17.6881 5.1398 18.1754 0.4558 3.6138 27.1101 21.8192 5.1273 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.21 -0.08 -0.19 -0.17 0.08 0.35 0.02 0.00 0.06 0.00 0.03 0.00 0.00 0.03 0.01 0.02 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