Gaussian 09 GINC-KIMIK2070 CBGUSER 000033025 EM64L-G09RevD.01 2-May-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 218.14729999999992 0 1 AuxInfo=1/0/N:14,17,15,16,12,13,11,9,6,7,8,10,4,5,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,16.1/rA:26OO1NN2N2C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;;s3;s1;;s4s6;s5s6;s7;s2s3s8;s1s6;s9;s9;s3;s12;s13;s15s16;s11;s12;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11024.inp" -scrdir="/scratch/" chk=000033025.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000033025 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 3 3 3 4 5 6 6 6 7 8 9 9 11 12 12 13 13 14 14 14 15 15 16 16 17 5 11 10 4 10 14 7 8 7 8 11 9 10 12 13 18 15 19 16 20 21 22 23 17 24 17 25 26 1.3957 1.3633 1.2275 1.3915 1.407 1.4533 1.3026 1.3343 1.4329 1.3965 1.3669 1.4761 1.4383 1.3949 1.395 1.0799 1.3949 1.0869 1.395 1.087 1.0939 1.0939 1.0929 1.3949 1.0861 1.3948 1.086 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 5 4 4 10 3 1 7 7 8 4 4 6 5 5 6 7 7 12 2 2 3 1 1 6 9 9 15 9 9 16 3 3 3 21 21 22 12 12 17 13 13 17 15 15 16 1 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 11 10 14 14 7 8 8 11 11 6 9 9 6 10 10 12 13 13 3 8 8 6 18 18 15 19 19 16 20 20 21 22 23 22 23 23 17 24 24 17 25 25 16 26 26 109.4011 124.8392 114.172 120.988 121.2437 104.4603 120.4662 135.2267 104.2778 118.9663 119.8498 121.1794 112.7533 125.8981 121.3433 120.0076 119.9984 119.994 125.1021 121.7747 113.1221 109.0938 115.8362 135.0696 119.9996 120.6109 119.3895 120.0022 120.6164 119.3814 108.7442 108.7636 111.4016 109.6249 109.1452 109.142 120.0077 119.9993 119.993 120.0002 120.0017 119.998 119.9963 119.9995 120.0042 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 11 5 5 10 14 4 4 14 14 4 4 4 10 10 10 3 3 1 1 8 8 11 11 7 7 11 11 7 7 8 8 4 4 6 6 5 5 6 6 7 7 13 13 7 7 12 12 9 9 19 19 9 9 20 20 12 12 24 24 13 13 25 25 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 5 11 11 4 4 10 10 10 10 14 14 14 14 14 14 7 7 8 8 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 8 6 18 7 7 2 8 2 8 21 22 23 21 22 23 6 9 6 10 4 9 4 9 5 10 5 10 1 18 1 18 12 13 12 13 2 3 2 3 15 19 15 19 16 20 16 20 17 24 17 24 17 25 17 25 16 26 16 26 15 26 15 26 -0.0037 -0.7299 179.4737 0.0675 -179.5968 -179.4148 0.963 0.228 -179.3943 60.1026 -59.2288 -179.5675 -119.576 121.0926 0.7539 -1.2478 179.5203 0.7382 -178.4347 1.3547 -179.424 -176.3288 2.8925 -179.4897 -0.2741 -1.173 178.0426 179.0544 -1.2051 1.1146 -179.1449 -90.7818 89.2026 90.0037 -90.0119 -1.3371 178.2994 179.5559 -0.8076 179.9898 0.0048 0.0054 -179.9796 -179.9753 0.0032 0.0091 179.9876 -0.0196 179.9975 179.9656 -0.0173 -0.0094 179.9914 -179.9882 0.0126 0.0192 -179.9889 -179.9978 -0.006 -0.0047 -179.9966 179.9945 0.0026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 146 156 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 26 26 26 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= 7260 NPrTT= 38059 LenC2= 6591 LenP2D= 22390. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 8.43D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00597 0.00976 0.01314 0.01419 0.01623 0.01741 0.01875 0.01930 0.02132 0.02154 0.02156 0.02158 0.02158 0.02165 0.02171 0.02215 0.02262 0.02338 0.02666 0.03065 0.04740 0.07648 0.07799 0.11927 0.15148 0.15556 0.15938 0.16000 0.16001 0.16014 0.16030 0.16150 0.17120 0.20274 0.21995 0.22015 0.22339 0.23793 0.24831 0.24954 0.25047 0.25493 0.28262 0.30330 0.32569 0.33815 0.34363 0.34370 0.34744 0.35155 0.35241 0.35271 0.35279 0.35400 0.36040 0.36503 0.39552 0.39741 0.41535 0.42202 0.42962 0.43797 0.45371 0.45954 0.46496 0.46581 0.47018 0.49248 0.51734 0.58725 0.62016 0.87718 RFO step: Lambda=-1.23766255D-06. 1 2 3 0.00294692 0.00000439 0.00000000 0.00000265 0.00000035 0.00000035 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 2.77745 2.62414 2.38447 2.62920 2.70202 2.79271 2.53530 2.56388 2.74617 2.73810 2.63029 2.80692 2.78910 2.68617 2.68687 2.05291 2.66736 2.06986 2.66230 2.06765 2.08259 2.08300 2.07683 2.67080 2.07017 2.67535 2.07009 2.06997 1.91446 2.23114 1.97656 2.07517 2.09512 1.79674 2.08432 2.37934 1.81831 2.08855 2.03382 2.16078 1.98421 2.17269 2.12559 2.11818 2.09187 2.07297 2.13266 2.20991 1.94054 1.91099 2.01906 2.35274 2.10409 2.09897 2.07887 2.10404 2.07091 2.10823 1.91260 1.91280 1.88581 1.90498 1.92407 1.92350 2.09897 2.08870 2.09545 2.10006 2.08915 2.09396 2.08613 2.09801 2.09903 0.00286 -0.00918 3.10670 -0.02533 -3.13929 -3.10530 0.04838 0.00730 -3.12221 1.02290 -1.06711 3.11977 -2.09377 2.09941 0.00311 -0.01756 3.13314 0.00437 -3.09796 0.03019 -3.12120 -3.04876 0.08303 -3.10683 -0.00331 -0.00983 3.09369 3.09647 -0.01247 0.01114 -3.09780 -2.63639 0.48576 0.51472 -2.64631 -0.06137 3.06749 3.12253 -0.03181 3.13491 0.04772 0.01255 -3.07464 -3.13578 0.00726 -0.01312 3.12992 -0.00109 -3.13084 3.08672 -0.04303 0.00224 -3.13376 -3.14083 0.00636 -0.00996 3.13705 3.11975 -0.01643 0.00939 -3.13761 -3.13781 -0.00163 -0.00036 -0.00006 -0.00011 -0.00027 0.00001 -0.00012 0.00003 0.00006 0.00017 -0.00011 0.00005 -0.00002 0.00013 0.00010 0.00008 -0.00003 0.00005 -0.00006 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 0.00008 -0.00002 0.00007 -0.00004 0.00019 0.00001 0.00001 0.00005 -0.00007 -0.00017 0.00001 0.00016 0.00001 -0.00002 0.00002 0.00012 0.00000 -0.00012 0.00004 0.00000 -0.00003 -0.00002 0.00002 0.00000 0.00004 0.00001 -0.00005 0.00007 -0.00005 -0.00001 0.00004 0.00004 0.00004 -0.00003 -0.00004 -0.00004 0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00010 0.00008 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00008 0.00006 0.00003 -0.00001 0.00003 0.00000 -0.00004 -0.00002 -0.00004 -0.00002 -0.00003 0.00005 -0.00003 0.00005 0.00003 0.00002 0.00007 0.00006 0.00003 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00023 0.00005 0.00001 0.00018 0.00004 0.00014 0.00000 -0.00003 -0.00007 0.00008 0.00000 0.00032 -0.00021 -0.00005 -0.00006 -0.00003 0.00000 -0.00006 0.00004 -0.00002 -0.00001 -0.00002 -0.00003 -0.00004 -0.00001 -0.00006 -0.00001 -0.00001 -0.00004 0.00000 -0.00002 0.00002 -0.00009 0.00011 -0.00001 0.00006 -0.00007 0.00006 -0.00016 0.00010 -0.00005 0.00004 0.00004 0.00013 -0.00013 0.00000 -0.00007 0.00006 0.00001 0.00005 -0.00020 0.00014 0.00001 -0.00002 0.00000 0.00000 0.00007 -0.00007 -0.00013 -0.00009 -0.00006 0.00006 0.00010 0.00012 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00130 0.00085 0.00064 0.00028 0.00029 0.00036 -0.00014 0.00035 -0.00015 -0.00009 -0.00002 -0.00008 -0.00008 -0.00001 -0.00007 -0.00012 0.00003 0.00130 0.00053 -0.00014 -0.00030 0.00039 0.00023 -0.00047 0.00027 -0.00084 -0.00010 -0.00053 -0.00026 -0.00006 0.00021 0.00012 0.00039 0.00028 0.00054 0.00015 0.00068 -0.00066 -0.00014 0.00021 0.00029 -0.00004 0.00003 -0.00023 -0.00030 0.00003 -0.00005 0.00004 0.00006 -0.00004 -0.00001 -0.00001 -0.00002 0.00007 0.00006 -0.00001 -0.00011 -0.00004 -0.00013 0.00000 0.00010 0.00001 0.00010 -0.00183 -0.00025 -0.00041 -0.00107 0.00021 -0.00046 0.00001 0.00000 0.00031 -0.00046 0.00011 -0.00080 0.00039 0.00014 0.00016 -0.00003 0.00013 0.00002 -0.00001 0.00002 0.00001 0.00002 0.00004 0.00007 0.00001 0.00014 0.00001 -0.00001 0.00054 -0.00020 0.00029 -0.00009 0.00083 0.00016 0.00033 -0.00031 0.00006 -0.00078 0.00060 0.00017 -0.00024 0.00031 -0.00010 -0.00014 0.00035 -0.00022 0.00018 -0.00010 -0.00009 -0.00049 0.00042 0.00001 0.00009 0.00021 -0.00029 0.00016 -0.00008 -0.00008 0.00037 0.00030 0.00029 -0.00006 -0.00040 -0.00049 0.00005 0.00009 -0.00014 0.00003 0.00007 -0.00009 -0.00011 0.00005 0.00005 -0.00128 0.00185 -0.00021 -0.00020 -0.00015 -0.00117 0.00000 -0.00122 -0.00005 0.00089 0.00056 0.00080 0.00094 0.00060 0.00085 -0.00040 0.00029 0.00028 0.00116 0.00118 0.00044 -0.00075 -0.00149 -0.00058 -0.00142 0.00079 -0.00006 0.00016 0.00278 -0.00158 0.00103 0.00396 0.00307 0.00468 0.00379 0.00109 -0.00015 0.00204 0.00081 -0.00103 -0.00120 -0.00016 -0.00032 0.00095 0.00123 0.00008 0.00036 0.00003 -0.00008 0.00020 0.00009 0.00013 -0.00009 -0.00016 -0.00037 0.00018 0.00039 0.00029 0.00051 -0.00025 -0.00047 -0.00004 -0.00025 -0.00206 -0.00020 -0.00040 -0.00088 0.00024 -0.00032 0.00000 -0.00003 0.00024 -0.00038 0.00011 -0.00048 0.00018 0.00008 0.00010 -0.00006 0.00013 -0.00004 0.00002 0.00000 0.00000 0.00000 0.00000 0.00004 0.00000 0.00008 0.00000 -0.00002 0.00050 -0.00020 0.00027 -0.00007 0.00074 0.00027 0.00032 -0.00025 -0.00002 -0.00072 0.00044 0.00028 -0.00029 0.00035 -0.00006 -0.00001 0.00021 -0.00022 0.00012 -0.00004 -0.00008 -0.00044 0.00022 0.00015 0.00010 0.00019 -0.00029 0.00016 -0.00001 -0.00015 0.00024 0.00021 0.00023 -0.00001 -0.00030 -0.00037 0.00004 0.00008 -0.00012 0.00002 0.00007 -0.00008 -0.00009 0.00005 0.00004 -0.00258 0.00270 0.00043 0.00008 0.00013 -0.00081 -0.00014 -0.00086 -0.00019 0.00080 0.00054 0.00072 0.00086 0.00059 0.00078 -0.00052 0.00032 0.00158 0.00170 0.00104 0.00015 -0.00036 -0.00126 -0.00104 -0.00115 -0.00005 -0.00016 -0.00037 0.00252 -0.00164 0.00125 0.00408 0.00346 0.00496 0.00433 0.00124 0.00054 0.00137 0.00067 -0.00082 -0.00091 -0.00020 -0.00029 0.00072 0.00092 0.00011 0.00031 0.00007 -0.00002 0.00017 0.00008 0.00011 -0.00011 -0.00009 -0.00031 0.00016 0.00028 0.00025 0.00037 -0.00025 -0.00037 -0.00003 -0.00015 2.77538 2.62394 2.38407 2.62832 2.70226 2.79240 2.53530 2.56385 2.74641 2.73772 2.63040 2.80644 2.78928 2.68626 2.68698 2.05285 2.66749 2.06982 2.66233 2.06765 2.08259 2.08300 2.07683 2.67084 2.07017 2.67543 2.07009 2.06995 1.91496 2.23094 1.97683 2.07509 2.09586 1.79700 2.08464 2.37909 1.81829 2.08782 2.03426 2.16106 1.98392 2.17304 2.12553 2.11817 2.09208 2.07276 2.13278 2.20987 1.94046 1.91054 2.01928 2.35289 2.10419 2.09916 2.07858 2.10420 2.07090 2.10808 1.91284 1.91301 1.88604 1.90498 1.92377 1.92313 2.09901 2.08878 2.09533 2.10007 2.08922 2.09388 2.08603 2.09807 2.09908 0.00028 -0.00648 3.10713 -0.02525 -3.13916 -3.10610 0.04824 0.00643 -3.12241 1.02370 -1.06657 3.12050 -2.09291 2.10000 0.00389 -0.01808 3.13345 0.00595 -3.09626 0.03124 -3.12106 -3.04912 0.08177 -3.10787 -0.00446 -0.00989 3.09353 3.09610 -0.00995 0.00950 -3.09655 -2.63231 0.48922 0.51968 -2.64197 -0.06013 3.06802 3.12390 -0.03114 3.13409 0.04681 0.01235 -3.07493 -3.13506 0.00818 -0.01301 3.13023 -0.00102 -3.13086 3.08689 -0.04295 0.00235 -3.13387 -3.14092 0.00604 -0.00980 3.13733 3.12000 -0.01606 0.00914 -3.13799 -3.13784 -0.00178 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000360 0.000064 0.009868 0.002947 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.884306e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 3 3 3 4 5 6 6 6 7 8 9 9 11 12 12 13 13 14 14 14 15 15 16 16 17 5 11 10 4 10 14 7 8 7 8 11 9 10 12 13 18 15 19 16 20 21 22 23 17 24 17 25 26 1.4698 1.3886 1.2618 1.3913 1.4298 1.4778 1.3416 1.3567 1.4532 1.4489 1.3919 1.4854 1.4759 1.4215 1.4218 1.0864 1.4115 1.0953 1.4088 1.0942 1.1021 1.1023 1.099 1.4133 1.0955 1.4157 1.0954 1.0954 -DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 5 4 4 10 3 1 7 7 8 4 4 6 5 5 6 7 7 12 2 2 3 1 1 6 9 9 15 9 9 16 3 3 3 21 21 22 12 12 17 13 13 17 15 15 16 1 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 11 10 14 14 7 8 8 11 11 6 9 9 6 10 10 12 13 13 3 8 8 6 18 18 15 19 19 16 20 20 21 22 23 22 23 23 17 24 24 17 25 25 16 26 26 109.6904 127.8349 113.2487 118.8982 120.0415 102.9455 119.4229 136.326 104.1815 119.6648 116.5292 123.8038 113.6871 124.4861 121.7876 121.3629 119.8553 118.7726 122.1925 126.6184 111.185 109.4915 115.6838 134.802 120.5554 120.262 119.1104 120.5527 118.6544 120.7928 109.584 109.5952 108.0488 109.1475 110.2409 110.2085 120.262 119.6739 120.0606 120.3245 119.6995 119.9753 119.5262 120.2073 120.2658 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 11 5 5 10 14 4 4 14 14 4 4 4 10 10 10 3 3 1 1 8 8 11 11 7 7 11 11 7 7 8 8 4 4 6 6 5 5 6 6 7 7 13 13 7 7 12 12 9 9 19 19 9 9 20 20 12 12 24 24 13 13 25 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 5 11 11 4 4 10 10 10 10 14 14 14 14 14 14 7 7 8 8 7 7 7 7 8 8 8 8 11 11 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0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.14729999999992 AuxInfo=1/0/N:14,17,15,16,12,13,11,9,6,7,8,10,4,5,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,16.1/rA:26OO1NN2N2C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;;s3;s1;;s4s6;s5s6;s7;s2s3s8;s1s6;s9;s9;s3;s12;s13;s15s16;s11;s12;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.192973 0.000000 4.478518 2.339384 0.000000 4.514577 3.614159 1.391531 0.000000 1.395729 2.867440 3.650943 4.095691 0.000000 2.223944 3.592127 2.719216 2.357543 2.274221 0.000000 3.645161 4.098690 2.348091 1.302621 3.611622 1.432921 0.000000 2.158364 2.331318 2.374413 2.772732 1.334313 1.396528 2.456177 0.000000 4.483128 5.574668 3.703153 2.406205 4.806682 2.534225 1.476116 3.811068 0.000000 3.565677 1.227517 1.406992 2.480515 2.469780 2.471596 2.871247 1.438335 4.347292 0.000000 1.363270 4.508108 4.054564 3.690695 2.251817 1.366866 2.588903 2.181778 3.182153 3.560287 0.000000 5.137012 6.380354 4.536335 3.276721 5.553031 3.385672 2.486798 4.635053 1.394898 5.183057 3.851930 0.000000 5.118442 6.394505 4.533013 3.265166 5.552737 3.385678 2.486764 4.641317 1.394993 5.191794 3.821417 2.416044 0.000000 5.884999 2.871301 1.453324 2.388455 4.936587 4.167800 3.610994 3.741227 4.785399 2.489449 5.507630 5.529490 5.522100 0.000000 6.227123 7.755720 5.854636 4.533712 6.803992 4.641365 3.767433 5.954724 2.416014 6.548509 4.901437 1.394879 2.789700 6.770721 0.000000 6.212063 7.767458 5.852100 4.525396 6.803953 4.641554 3.767522 5.959762 2.416194 6.555523 4.877747 2.789841 1.394957 6.764665 2.415943 0.000000 6.699215 8.364464 6.411814 5.042405 7.350159 5.155968 4.266045 6.517474 2.789929 7.137164 5.338843 2.416108 2.416045 7.309932 1.394894 1.394849 0.000000 2.075497 5.585862 4.977639 4.399898 3.242702 2.263698 3.158286 3.256816 3.268251 4.611584 1.079850 3.768516 3.712433 6.420007 4.563025 4.517116 4.891248 0.000000 5.093356 6.117008 4.423274 3.350455 5.398325 3.438461 2.708370 4.509076 2.161288 4.991713 3.953671 1.086912 3.405141 5.383477 2.148282 3.876709 3.396922 4.006298 0.000000 5.059861 6.143364 4.417289 3.330385 5.397777 3.438496 2.708398 4.520580 2.161488 5.007943 3.900462 3.405227 1.086981 5.370039 3.876636 2.148321 3.396885 3.911720 4.310280 0.000000 6.429550 3.605001 2.080998 2.648151 5.554613 4.607609 3.882832 4.333993 4.890260 3.187235 5.956134 5.381147 5.759767 1.093914 6.577083 6.890236 7.246842 6.811059 5.103621 5.794274 0.000000 6.410753 3.622370 2.081263 2.641916 5.547464 4.602981 3.881752 4.334030 4.889490 3.196414 5.934874 5.767945 5.370989 1.093941 6.897143 6.568747 7.246364 6.781236 5.809128 5.085169 1.788069 0.000000 6.146630 2.457871 2.113200 3.331071 5.015755 4.736467 4.448380 4.001257 5.733611 2.583451 6.002307 6.486370 6.480177 1.092855 7.770993 7.765818 8.337003 6.992256 6.270063 6.258728 1.781890 1.781877 0.000000 6.919839 8.477049 6.620543 5.349398 7.518236 5.447597 4.639143 6.714681 3.400244 7.300294 5.648159 2.154121 3.875797 7.485216 1.086097 3.400138 2.154067 5.269859 2.471321 4.962729 7.168937 7.685692 8.471147 0.000000 6.895559 8.495986 6.616411 5.336720 7.518007 5.447720 4.639120 6.722461 3.400332 7.311325 5.611402 3.875831 2.154128 7.475342 3.400079 1.085990 2.153991 5.198883 4.962695 2.471286 7.674164 7.155621 8.462569 4.296976 0.000000 7.663909 9.450462 7.482371 6.105643 8.382766 6.216250 5.352075 7.587371 3.875958 8.223181 6.313984 3.400246 3.400251 8.338508 2.154080 2.154090 1.086029 5.769652 4.292021 4.292056 8.237697 8.237316 9.379462 2.480834 2.480896 0.000000 0.8763647 0.3255184 0.2593796 -10.02224 -9.99462 -9.97420 -9.96391 -9.95183 -9.93413 -9.93364 -9.92161 -9.92157 -9.91976 -9.91958 -9.91921 -1.11043 -0.99905 -0.95627 -0.84334 -0.82922 -0.79888 -0.77549 -0.71353 -0.69879 -0.68703 -0.64385 -0.61225 -0.58760 -0.56848 -0.55646 -0.53972 -0.50576 -0.48989 -0.46639 -0.45336 -0.44412 -0.43948 -0.42787 -0.42200 -0.39746 -0.39473 -0.37822 -0.37502 -0.36965 -0.36384 -0.35027 -0.34786 -0.32661 -0.32000 -0.30238 -0.27421 -0.27197 -0.26481 -0.24721 -0.24663 -0.22008 -0.21648 -0.10958 -0.07688 -0.05531 -0.05148 -0.02051 0.02754 0.06698 0.07842 0.08387 0.08518 0.08963 0.09635 0.10807 0.11574 0.12061 0.12979 0.13143 0.14186 0.15143 0.16775 0.16833 0.18023 0.19541 0.19709 0.20293 0.21497 0.21666 0.23241 0.23407 0.23899 0.26090 0.26159 0.27847 0.28632 0.28724 0.28898 0.30060 0.30907 0.32781 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0.42238 0.29213 0.29647 0.02925 0.24427 0.01925 0.86326 0.07796 -0.62900 -0.41820 0.86837 -2.08049 0.01725 -1.54803 -1.02071 1.48945 -2.90926 -0.06403 -0.20249 -0.34907 -0.90974 -1.99656 0.36601 -0.16083 -0.07739 -0.08628 0.00757 -0.00127 -0.11604 -0.00413 0.04813 -0.04243 -0.01261 -0.08420 0.01963 -0.02897 -0.00150 -0.00515 -0.00639 0.01270 -0.00720 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13257 0.85898 0.98204 0.88255 0.97895 1.19958 1.19765 0.13078 0.33348 0.43205 1.13247 0.85919 0.97388 0.84945 1.05259 1.32337 1.02044 0.20147 0.44223 0.35943 1.15927 0.83097 0.83396 0.70567 0.90135 0.99370 1.15639 0.05978 0.14249 0.42216 1.15987 0.83009 0.89942 0.77436 0.86353 1.14981 0.86694 -0.03109 0.16743 0.26534 1.16029 0.82958 0.94304 0.82746 0.99188 0.84649 0.91117 0.15540 0.04609 0.25573 1.17419 0.81380 0.75712 0.36807 0.92557 0.93426 0.83691 -0.09284 -0.12337 0.25262 1.17421 0.81382 0.75739 0.42604 0.94056 0.87432 0.81807 -0.10670 0.12754 0.24244 1.17420 0.81371 0.77056 0.35466 0.92205 0.91501 0.83104 0.06894 0.01911 0.23121 1.17428 0.81386 0.75635 0.38335 0.90006 0.80102 0.93639 -0.14817 0.21395 -0.21251 1.17435 0.81393 0.78920 0.15627 0.87892 0.89552 0.78801 0.03988 0.11169 0.15370 1.17437 0.81392 0.77344 0.55836 0.83043 0.92730 0.81999 0.09683 0.11112 0.18820 1.17436 0.81398 0.75449 0.53523 0.93112 0.76170 0.93843 0.07175 0.23910 0.17456 1.17436 0.81398 0.75443 0.53521 0.93106 0.76185 0.93827 0.07139 0.23978 0.17515 1.17419 0.81432 0.73843 0.68435 0.97743 0.76683 0.97129 0.19567 0.07393 0.20955 1.17438 0.81411 0.75645 0.50837 0.92667 0.75535 0.94338 0.01743 0.23605 0.09495 1.17438 0.81411 0.75644 0.50826 0.92671 0.75539 0.94332 0.01755 0.23629 0.09459 1.17439 0.81413 0.75685 0.52179 0.94900 0.75369 0.92024 0.14721 0.23617 -0.03426 0.50869 0.19909 0.51872 0.22936 0.51871 0.22921 0.51266 0.23842 0.51257 0.23874 0.50616 0.22558 0.51970 0.24153 0.51975 0.24147 0.51976 0.24009 -6.0496 -0.9608 0.0935 6.1261 -110.9789 -96.4579 -89.7140 -12.2482 0.3174 0.1392 -11.9287 2.5924 9.3363 -12.2482 0.3174 0.1392 -159.5221 -13.8945 -0.3578 13.2109 -16.8162 1.1520 -10.7882 1.5068 0.4819 -0.6460 -3967.8904 -1257.9239 -315.7178 -21.9430 5.5057 -99.2529 0.4697 -0.0858 0.2836 -913.0393 -632.9313 -277.1099 -0.3783 0.2933 13.2414 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.14729999999992 AuxInfo=1/0/N:14,17,15,16,12,13,11,9,6,7,8,10,4,5,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,16.1/rA:26OO1NN2N2C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;;s3;s1;;s4s6;s5s6;s7;s2s3s8;s1s6;s9;s9;s3;s12;s13;s15s16;s11;s12;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.385809 0.000000 4.547131 2.357762 0.000000 4.611795 3.664407 1.391312 0.000000 1.469762 2.999345 3.691087 4.178495 0.000000 2.270573 3.740030 2.758084 2.416950 2.349409 0.000000 3.713753 4.198584 2.367415 1.341623 3.690794 1.453211 0.000000 2.212334 2.447903 2.397523 2.830882 1.356749 1.448941 2.505998 0.000000 4.614935 5.678313 3.703571 2.405497 4.941633 2.592280 1.485358 3.896061 0.000000 3.656858 1.261807 1.429847 2.533913 2.507340 2.555550 2.940335 1.475930 4.422964 0.000000 1.388637 4.687461 4.114479 3.778001 2.337493 1.391887 2.641049 2.241644 3.298880 3.656322 0.000000 4.623719 6.588693 4.857482 3.666235 5.300600 3.095635 2.534680 4.514690 1.421461 5.339715 3.255506 0.000000 5.908558 6.440968 4.226425 2.853254 6.131054 3.822169 2.516065 4.990340 1.421833 5.237504 4.616918 2.446997 0.000000 5.974707 2.825334 1.477840 2.396450 4.986062 4.231337 3.653689 3.781096 4.789961 2.504155 5.591906 6.042667 4.976396 0.000000 5.897235 7.962994 6.113644 4.827693 6.677003 4.487938 3.827488 5.917249 2.460266 6.708615 4.533116 1.411508 2.823620 7.186422 0.000000 6.947154 7.838736 5.623358 4.241606 7.350419 5.013739 3.812711 6.284731 2.458233 6.625044 5.588405 2.822420 1.408831 6.314953 2.444167 0.000000 6.947891 8.517248 6.440828 5.065235 7.591133 5.289349 4.331652 6.682069 2.846394 7.265890 5.559536 2.449601 2.450136 7.310195 1.413325 1.415733 0.000000 2.101453 5.770152 5.042653 4.494295 3.335555 2.290965 3.216922 3.323133 3.408473 4.714094 1.086354 2.967248 4.695282 6.509943 4.034163 5.429583 5.161219 0.000000 3.940086 6.393734 4.985504 4.001859 4.753328 2.827899 2.765856 4.177236 2.188507 5.195124 2.665330 1.095323 3.444590 6.287904 2.167114 3.916577 3.434607 2.302858 0.000000 6.253777 6.091440 3.804961 2.544508 6.245528 4.080530 2.705910 5.013636 2.170431 4.976526 5.078860 3.433275 1.094152 4.303982 3.917697 2.181798 3.446238 5.336835 4.343619 0.000000 6.549640 3.574728 2.119049 2.659377 5.636573 4.688034 3.935301 4.397148 4.890768 3.222730 6.064441 6.083063 5.004385 1.102060 7.142328 6.248212 7.221529 6.928522 6.357213 4.376809 0.000000 6.505181 3.582204 2.119352 2.678660 5.601788 4.684236 3.951258 4.387755 4.918961 3.224981 6.032373 6.279427 4.833145 1.102274 7.319511 6.123130 7.260088 6.883081 6.676734 3.981646 1.796229 0.000000 6.170466 2.308146 2.097202 3.316946 4.986170 4.748610 4.455027 3.971753 5.718715 2.517839 6.029093 6.913297 6.015394 1.099012 8.125616 7.375243 8.333805 7.026794 7.042166 5.363761 1.805664 1.805483 0.000000 6.246482 8.725770 7.013093 5.782710 7.180908 5.153944 4.705881 6.572427 3.449335 7.487484 4.954502 2.173356 3.919014 8.141821 1.095489 3.438941 2.179152 4.283485 2.487056 5.013045 8.079234 8.339029 9.044816 0.000000 7.935083 8.525950 6.244654 4.901448 8.267591 5.953594 4.685999 7.153900 3.447727 7.356251 6.596407 3.917860 2.171188 6.740672 3.438018 1.095444 2.180366 6.464232 5.011942 2.511738 6.639820 6.402358 7.823125 4.346340 0.000000 7.934564 9.611072 7.516212 6.134006 8.643590 6.361623 5.427019 7.765605 3.941765 8.360647 6.551413 3.442450 3.442763 8.336880 2.180632 2.183429 1.095379 6.059800 4.337312 4.353277 8.206924 8.246502 9.376758 2.513239 2.515132 0.000000 0.8417172 0.3280268 0.2409217 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= 183 183 183 183 183 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 7260 NPrTT= 38059 LenC2= 6569 LenP2D= 22247. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 9.67D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 183 183 183 183 183 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -776.033285491803 -775.401164891304 0.632120600499 -775.979617431957 -0.578452540653 -776.219078407363 -0.239460975406 -776.264435629727 -0.045357222364 -776.293786960801 -0.029351331074 -776.297958261109 -0.004171300309 -776.298310948028 -0.000352686919 -776.298431221128 -0.000120273100 -776.298450969221 -0.000019748093 -776.298452457526 -0.000001488306 -776.298457919900 -0.000005462374 -776.298455828744 0.000002091157 -776.298458621297 -0.000002792554 -776.298458578359 0.000000042939 -776.298458662346 -0.000000083987 -776.298458671848 -0.000000009502 -776.298458672158 -0.000000000310 -776.298458672206 -0.000000000048 -776.298458672196 0.000000000010 -776.298458672 20 7.739429267184e+02 -4.054879602992e+03 1.382296028731e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326691. IVT= 126890 IEndB= 126890 NGot= 402653184 MDV= 244702034 LenX= 244702034 LenY= 244666249 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.38008830e+00 -3.78011990e-01 3.67677739e-02 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 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.005066674 0.027461174 0.000935083 0.053237883 -0.019667062 -0.000596474 -0.007108598 0.011050191 0.000252317 0.002430683 -0.039313767 -0.000779980 0.045001364 0.000596195 -0.000051806 -0.027747540 -0.001584289 0.001944929 0.000464357 0.018248479 0.000803665 0.004377697 -0.005575102 -0.001235065 0.009810307 -0.004698359 0.000365924 -0.014534089 0.005113346 -0.000244553 -0.029466575 0.016969319 -0.001199387 0.001110067 0.001045211 -0.012643155 0.000941812 0.001140797 0.012604208 -0.000759486 -0.008304410 0.000175951 -0.005622087 0.000664450 -0.009686270 -0.005555945 0.000802619 0.009631776 -0.012908164 0.000948556 -0.000039046 -0.004839818 0.001313909 -0.000209915 0.004336575 -0.000911295 -0.004339968 0.004333113 -0.000910737 0.004306329 -0.002000112 -0.005210612 -0.003422651 -0.002084469 -0.004945580 0.003508934 0.004337400 0.005254686 -0.000136238 -0.003004846 0.000020740 -0.005611597 -0.003060971 0.000088475 0.005672899 -0.006621885 0.000403068 -0.000005908 0.053237883 0.012193207 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -776.321564494484 -776.321596518016 -0.000032023532 -776.321594754237 0.000001763779 -776.321596944610 -0.000002190373 -776.321596959320 -0.000000014710 -776.321597009534 -0.000000050214 -776.321597011392 -0.000000001859 -776.321597011598 -0.000000000205 -776.321597011657 -0.000000000059 -776.321597011666 -0.000000000009 -776.321597012 10 7.727469559226e+02 -4.019059183016e+03 1.365134690377e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326691. IVT= 126890 IEndB= 126890 NGot= 402653184 MDV= 244702034 LenX= 244702034 LenY= 244666249 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.883124 -18.760413 -14.096789 -14.085203 -14.063126 -10.032814 -10.004318 -9.983288 -9.978953 -9.965798 -9.941756 -9.937558 -9.928645 -9.925834 -9.925127 -9.923738 -9.922120 -1.073113 -0.988054 -0.945798 -0.836927 -0.821735 -0.788586 -0.764246 -0.707419 -0.693755 -0.682168 -0.640052 -0.604756 -0.584325 -0.567968 -0.552167 -0.527877 -0.498168 -0.487371 -0.454034 -0.452994 -0.440034 -0.428906 -0.422492 -0.414338 -0.397028 -0.391441 -0.380337 -0.371620 -0.367200 -0.364317 -0.360206 -0.334680 -0.327934 -0.319789 -0.300684 -0.287272 -0.275799 -0.274373 -0.254361 -0.245341 -0.223435 -0.211730 -0.122428 -0.092235 -0.060713 -0.055449 -0.020272 -0.014984 0.060146 0.064900 0.067834 0.072843 0.087451 0.095028 0.102259 0.112551 0.117353 0.127060 0.142641 0.143466 0.146406 0.165524 0.170593 0.177641 0.182691 0.191288 0.196893 0.204446 0.218018 0.220113 0.231783 0.243566 0.256686 0.265529 0.268564 0.272990 0.278483 0.283707 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21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13267 0.85891 0.98576 0.90605 0.96495 1.16914 1.19733 0.16113 0.35346 0.43494 1.13255 0.85913 0.97776 0.86427 1.03600 1.28019 1.05014 0.22322 0.43067 0.37744 1.15934 0.83094 0.83659 0.72186 0.90073 0.99977 1.12341 0.07934 0.17733 0.39797 1.15995 0.83000 0.90073 0.80817 0.85690 1.09519 0.89936 0.01222 0.18623 0.27261 1.16049 0.82940 0.95544 0.86847 0.95270 0.82015 0.90684 0.16853 0.06265 0.25873 1.17426 0.81386 0.75129 0.42901 0.90096 0.91256 0.83839 -0.09445 -0.11175 0.23306 1.17430 0.81382 0.75775 0.45117 0.92688 0.85367 0.81389 -0.10002 0.06803 0.22480 1.17432 0.81378 0.76709 0.43292 0.90054 0.89341 0.81637 0.03733 0.00426 0.22592 1.17435 0.81388 0.75481 0.43754 0.88858 0.86140 0.85660 -0.12303 0.00176 -0.03885 1.17446 0.81399 0.78648 0.21528 0.85661 0.86978 0.78463 0.03085 0.10702 0.15514 1.17445 0.81395 0.77518 0.55309 0.81575 0.91963 0.80876 0.08333 0.10786 0.19535 1.17437 0.81400 0.75043 0.56688 0.92572 0.83996 0.84962 0.06986 0.21287 0.19137 1.17439 0.81401 0.75409 0.56114 0.92788 0.83826 0.84282 0.06081 0.19527 0.20340 1.17424 0.81432 0.73767 0.69407 0.97617 0.76936 0.94777 0.19679 0.08307 0.19892 1.17441 0.81413 0.75495 0.52739 0.91798 0.84156 0.84604 0.02299 0.17358 0.16167 1.17442 0.81413 0.75536 0.53139 0.92135 0.84056 0.84275 0.01720 0.16460 0.16568 1.17443 0.81415 0.75688 0.53734 0.94223 0.82817 0.82801 0.14730 0.11095 0.09733 0.50561 0.20410 0.51794 0.25053 0.51254 0.22300 0.50898 0.24172 0.50931 0.24537 0.50324 0.22535 0.51553 0.25236 0.51535 0.25184 0.51523 0.24976 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O N N N C C C C C C C C C C C C H H H H H H H H H -0.164339 -0.231354 -0.227278 -0.021359 0.016607 0.152808 0.015713 -0.065943 0.372961 0.205772 -0.247330 -0.395091 -0.372064 -0.592389 -0.234703 -0.227446 -0.236794 0.290290 0.231524 0.264461 0.249306 0.245319 0.271405 0.232110 0.232802 0.235011 0.00000 -2.39298445e+00 -3.65945487e-01 2.76833320e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.0824 -0.9301 0.7036 6.1932 -111.3746 -92.3006 -95.3785 -9.8687 4.2362 -5.0991 -11.6901 7.3840 4.3061 -9.8687 4.2362 -5.0991 -170.6142 -12.1880 26.6545 -5.7209 -13.3028 24.7935 0.0293 -0.1432 16.6446 18.0531 -4110.2763 -1344.1712 -332.2036 6.9289 97.3874 -95.2159 208.5345 68.2963 209.0546 -916.3157 -713.5073 -273.6832 23.7052 52.5663 -0.2875 0 -776.321597 7.596E-9 1.313E-4 -8.6912858,5.4898178,3.2014681,-7.3371084,3.1495129,-3.7910543 C01 [X(C12H9N3O2)] -2.3929845 -0.3659455 0.2768333 @ 0.000218639 -0.000281408 0.000255026 -0.000106330 0.000043636 0.000011869 -0.000309527 -0.000178477 0.000076882 0.000431888 0.000106495 -0.000022951 -0.000216620 0.000254473 -0.000278502 0.000270396 0.000013522 0.000102896 -0.000354534 -0.000124768 -0.000096085 -0.000220046 0.000120152 0.000098413 0.000277185 -0.000010971 0.000028929 0.000212978 -0.000156222 0.000028047 0.000039440 0.000097241 -0.000211061 -0.000041988 0.000022289 -0.000032961 -0.000147803 0.000011028 0.000006894 -0.000052125 0.000222903 -0.000080392 -0.000005954 0.000000888 -0.000018822 0.000057726 -0.000014542 0.000033634 -0.000057361 0.000022890 -0.000009783 0.000019209 -0.000011301 0.000053136 -0.000054010 -0.000036566 0.000013012 0.000024314 0.000006669 0.000008109 0.000022932 -0.000033721 0.000001641 0.000015467 -0.000031075 0.000015923 0.000011680 -0.000035783 0.000016628 -0.000017890 0.000003797 0.000002977 -0.000016913 -0.000002324 0.000000212 -0.000000753 -0.000008826 -0.000003669 218.14729999999992 AuxInfo=1/0/N:14,17,15,16,12,13,11,9,6,7,8,10,4,5,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,16.1/rA:26OO1NN2N2C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;;s3;s1;;s4s6;s5s6;s7;s2s3s8;s1s6;s9;s9;s3;s12;s13;s15s16;s11;s12;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000033025 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C12H9N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 218.14729999999992 0 1 AuxInfo=1/0/N:14,17,15,16,12,13,11,9,6,7,8,10,4,5,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,16.1/rA:26OO1NN2N2C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;;s3;s1;;s4s6;s5s6;s7;s2s3s8;s1s6;s9;s9;s3;s12;s13;s15s16;s11;s12;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13174.inp" -scrdir="/scratch/" chk=000033025-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000033025 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000452 0.000134 0.065713 0.015649 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.351216e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1104.8558954571 188 444 188 59 59 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 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.14729999999992 AuxInfo=1/0/N:14,17,15,16,12,13,11,9,6,7,8,10,4,5,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,16.1/rA:26OO1NN2N2C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;;s3;s1;;s4s6;s5s6;s7;s2s3s8;s1s6;s9;s9;s3;s12;s13;s15s16;s11;s12;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.385810 0.000000 4.547130 2.357762 0.000000 4.611794 3.664407 1.391312 0.000000 1.469763 2.999345 3.691087 4.178495 0.000000 2.270572 3.740031 2.758083 2.416950 2.349410 0.000000 3.713753 4.198585 2.367415 1.341622 3.690795 1.453211 0.000000 2.212333 2.447904 2.397522 2.830882 1.356749 1.448941 2.505998 0.000000 4.614934 5.678313 3.703570 2.405496 4.941633 2.592280 1.485358 3.896060 0.000000 3.656858 1.261808 1.429847 2.533914 2.507340 2.555551 2.940335 1.475930 4.422964 0.000000 1.388637 4.687462 4.114478 3.778000 2.337493 1.391887 2.641049 2.241643 3.298880 3.656322 0.000000 4.623719 6.588694 4.857482 3.666235 5.300600 3.095636 2.534681 4.514690 1.421462 5.339716 3.255506 0.000000 5.908558 6.440968 4.226425 2.853254 6.131055 3.822170 2.516065 4.990341 1.421833 5.237505 4.616918 2.446998 0.000000 5.974707 2.825334 1.477841 2.396451 4.986062 4.231338 3.653689 3.781096 4.789962 2.504155 5.591906 6.042668 4.976396 0.000000 5.897235 7.962995 6.113644 4.827693 6.677003 4.487938 3.827489 5.917249 2.460267 6.708615 4.533116 1.411509 2.823621 7.186422 0.000000 6.947153 7.838737 5.623358 4.241606 7.350420 5.013739 3.812711 6.284731 2.458234 6.625044 5.588405 2.822421 1.408831 6.314954 2.444167 0.000000 6.947891 8.517249 6.440828 5.065235 7.591134 5.289349 4.331652 6.682070 2.846395 7.265891 5.559536 2.449601 2.450136 7.310196 1.413325 1.415732 0.000000 2.101452 5.770152 5.042652 4.494294 3.335555 2.290965 3.216922 3.323132 3.408473 4.714094 1.086354 2.967248 4.695282 6.509943 4.034163 5.429583 5.161220 0.000000 3.940086 6.393734 4.985503 4.001858 4.753328 2.827899 2.765856 4.177236 2.188507 5.195124 2.665329 1.095323 3.444590 6.287904 2.167114 3.916577 3.434607 2.302858 0.000000 6.253776 6.091441 3.804962 2.544508 6.245528 4.080530 2.705909 5.013637 2.170431 4.976526 5.078860 3.433275 1.094151 4.303983 3.917696 2.181798 3.446237 5.336835 4.343618 0.000000 6.549640 3.574728 2.119049 2.659378 5.636573 4.688034 3.935301 4.397148 4.890768 3.222730 6.064441 6.083063 5.004385 1.102060 7.142328 6.248212 7.221529 6.928521 6.357213 4.376810 0.000000 6.505181 3.582204 2.119353 2.678661 5.601788 4.684236 3.951258 4.387755 4.918961 3.224981 6.032374 6.279428 4.833146 1.102273 7.319512 6.123131 7.260089 6.883081 6.676734 3.981647 1.796228 0.000000 6.170466 2.308145 2.097202 3.316946 4.986170 4.748610 4.455027 3.971753 5.718715 2.517838 6.029093 6.913297 6.015394 1.099011 8.125616 7.375243 8.333805 7.026793 7.042166 5.363761 1.805664 1.805482 0.000000 6.246482 8.725771 7.013093 5.782710 7.180909 5.153945 4.705881 6.572427 3.449336 7.487484 4.954502 2.173356 3.919014 8.141822 1.095489 3.438941 2.179152 4.283485 2.487056 5.013045 8.079234 8.339029 9.044816 0.000000 7.935082 8.525950 6.244654 4.901448 8.267592 5.953594 4.685999 7.153900 3.447728 7.356252 6.596407 3.917861 2.171188 6.740672 3.438019 1.095444 2.180365 6.464232 5.011942 2.511738 6.639820 6.402359 7.823125 4.346340 0.000000 7.934564 9.611073 7.516212 6.134006 8.643591 6.361623 5.427019 7.765605 3.941766 8.360648 6.551413 3.442450 3.442763 8.336881 2.180632 2.183429 1.095379 6.059800 4.337312 4.353277 8.206925 8.246503 9.376758 2.513239 2.515133 0.000000 C12H9N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.14729999999992 AuxInfo=1/0/N:14,17,15,16,12,13,11,9,6,7,8,10,4,5,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,16.1/rA:26OO1NN2N2C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;;s3;s1;;s4s6;s5s6;s7;s2s3s8;s1s6;s9;s9;s3;s12;s13;s15s16;s11;s12;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8417173 0.3280267 0.2409217 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= 7260 NPrTT= 38059 LenC2= 6569 LenP2D= 22247. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 9.67D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 183 183 183 183 183 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -776.062095212424 -775.366350158486 0.695745053939 -775.941298535582 -0.574948377096 -776.218884056564 -0.277585520982 -776.269694018840 -0.050809962276 -776.315554161243 -0.045860142403 -776.320502078052 -0.004947916809 -776.321323699786 -0.000821621735 -776.321531006610 -0.000207306824 -776.321552614299 -0.000021607689 -776.321554544021 -0.000001929722 -776.321572333058 -0.000017789036 -776.321569869168 0.000002463890 -776.321572952802 -0.000003083634 -776.321572910314 0.000000042488 -776.321572986187 -0.000000075873 -776.321573001053 -0.000000014867 -776.321573001661 -0.000000000607 -776.321573001689 -0.000000000029 -776.321573001707 -0.000000000018 -776.321573001680 0.000000000027 -776.321573002 21 7.727471517680e+02 -4.019059452628e+03 1.365134832401e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161326999. IVT= 127198 IEndB= 127198 NGot= 939524096 MDV= 781572638 LenX= 781572638 LenY= 781536853 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= 17766 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161207675. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 9.40D-15 1.23D-09 XBig12= 8.34D+02 2.11D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 9.40D-15 1.23D-09 XBig12= 3.92D+02 5.00D+00. 78 vectors produced by pass 2 Test12= 9.40D-15 1.23D-09 XBig12= 2.02D+00 1.34D-01. 78 vectors produced by pass 3 Test12= 9.40D-15 1.23D-09 XBig12= 1.41D-03 3.99D-03. 69 vectors produced by pass 4 Test12= 9.40D-15 1.23D-09 XBig12= 4.82D-07 6.48D-05. 15 vectors produced by pass 5 Test12= 9.40D-15 1.23D-09 XBig12= 4.62D-11 5.93D-07. 2 vectors produced by pass 6 Test12= 9.40D-15 1.23D-09 XBig12= 6.14D-15 6.21D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 398 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 246.566 11.619 171.190 -2.040 8.870 73.465 530.190 53.807 399.918 -7.983 23.631 122.071 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1475.300S Tue May 2 23:53:52 2017 -18.88312 -18.76041 -14.09680 -14.08520 -14.06311 -10.03282 -10.00432 -9.98328 -9.97895 -9.96580 -9.94175 -9.93756 -9.92864 -9.92583 -9.92512 -9.92373 -9.92212 -1.07311 -0.98805 -0.94580 -0.83692 -0.82173 -0.78858 -0.76425 -0.70742 -0.69376 -0.68217 -0.64005 -0.60475 -0.58432 -0.56797 -0.55216 -0.52788 -0.49816 -0.48736 -0.45403 -0.45299 -0.44003 -0.42891 -0.42249 -0.41434 -0.39703 -0.39145 -0.38034 -0.37162 -0.36720 -0.36432 -0.36020 -0.33468 -0.32793 -0.31979 -0.30068 -0.28727 -0.27580 -0.27437 -0.25436 -0.24535 -0.22343 -0.21173 -0.12243 -0.09223 -0.06071 -0.05545 -0.02027 -0.01498 0.06015 0.06490 0.06784 0.07285 0.08746 0.09504 0.10226 0.11256 0.11735 0.12706 0.14263 0.14347 0.14641 0.16553 0.17060 0.17764 0.18269 0.19128 0.19689 0.20446 0.21801 0.22014 0.23178 0.24356 0.25669 0.26552 0.26857 0.27300 0.27849 0.28369 0.30195 0.30358 0.30794 0.31862 0.32746 0.33116 0.34614 0.35106 0.36079 0.36328 0.37112 0.37691 0.38088 0.38709 0.39470 0.41068 0.41264 0.41467 0.42011 0.43222 0.44650 0.46525 0.46908 0.48107 0.48671 0.49217 0.50872 0.52210 0.54569 0.56056 0.57667 0.58563 0.58964 0.60959 0.61450 0.62590 0.65272 0.65601 0.66549 0.69449 0.69801 0.70417 0.73281 0.78865 0.80090 0.81327 0.83325 0.84626 0.87252 0.89430 0.90524 0.91777 0.93579 0.94197 0.95678 0.97559 0.98903 1.03218 1.03866 1.05935 1.07827 1.10468 1.11386 1.12852 1.15859 1.17594 1.18178 1.21955 1.25334 1.30552 1.35045 1.41596 1.47346 1.49062 1.63659 1.69481 22.23663 22.42292 22.49255 22.53382 22.53884 22.54801 22.58314 22.60700 22.66373 22.67755 22.70649 22.76040 31.41642 31.46578 31.52383 41.42198 41.54481 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O N N N C C C C C C C C C C C C H H H H H H H H H -0.164343 -0.231308 -0.227315 -0.021403 0.016608 0.152952 0.015736 -0.065874 0.373053 0.205604 -0.247356 -0.395127 -0.372067 -0.592350 -0.234710 -0.227432 -0.236799 0.290305 0.231499 0.264400 0.249301 0.245312 0.271409 0.232102 0.232785 0.235017 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O N N N C C C C C C C C C C C C -0.164343 -0.231308 -0.227315 -0.021403 0.016608 0.152952 0.015736 -0.065874 0.373053 0.205604 0.042949 -0.163628 -0.107667 0.173672 -0.002608 0.005353 -0.001782 0.00000 2.39329956e+00 -4.54782837e-01 -4.69401612e-02 2.46565952e+02 1.16189815e+01 1.71189718e+02 -2.04010458e+00 8.87009425e+00 7.34646053e+01 -5.9425 -5.1053 -3.5575 -0.0007 -0.0005 -0.0004 48.8676 59.7002 74.2008 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 48.8665 59.6984 74.1697 91.7248 113.6751 167.7082 223.1834 247.9356 265.5455 295.4979 316.1958 349.2028 389.1742 404.4574 457.1379 491.2480 504.5003 566.2559 593.9641 615.1359 620.7438 663.4641 679.0090 701.6888 710.3152 759.5689 765.3905 778.7152 806.2373 854.9361 876.9534 890.6473 929.4005 970.1481 980.6467 990.0568 1000.4912 1011.6504 1032.8962 1051.3694 1087.2472 1126.2092 1158.4471 1174.8977 1177.8853 1192.1393 1224.5692 1260.4227 1317.9872 1333.2424 1371.4059 1381.9250 1412.8344 1418.4817 1437.3776 1471.5409 1477.6029 1478.5559 1495.9790 1570.0560 1587.9872 1612.3941 1617.4893 3013.0845 3106.6861 3129.3338 3137.8180 3145.5147 3150.1318 3161.4359 3172.2478 3257.3436 3.9280 7.1866 1.0473 4.6114 5.1361 5.6883 5.0588 5.9556 8.4491 5.2478 5.3757 5.0277 6.1621 2.8737 6.3560 4.4746 8.9659 5.3059 7.3765 6.4323 7.4614 5.4019 5.8154 1.8388 8.0468 3.5040 5.9805 1.9352 2.2573 1.2500 7.7887 7.0499 1.4328 3.6505 1.5068 4.8522 1.3408 4.0966 2.1307 4.2649 1.6127 1.3075 4.3238 1.1318 2.5193 1.1397 1.9537 3.1839 1.4051 4.9348 9.6958 7.6849 2.4465 1.8267 2.5247 1.4106 1.9695 1.0450 3.5700 7.9269 6.5048 6.3745 10.5078 1.0334 1.1028 1.0849 1.0881 1.1012 1.0931 1.0961 1.1004 1.1005 0.0055 0.0151 0.0034 0.0229 0.0391 0.0943 0.1485 0.2157 0.3510 0.2700 0.3167 0.3612 0.5499 0.2770 0.7826 0.6362 1.3445 1.0024 1.5333 1.4340 1.6939 1.4010 1.5797 0.5334 2.3921 1.1911 2.0642 0.6914 0.8645 0.5383 3.5292 3.2949 0.7292 2.0243 0.8538 2.8023 0.7908 2.4702 1.3393 2.7776 1.1232 0.9771 3.4188 0.9205 2.0593 0.9544 1.7261 2.9802 1.4380 5.1682 10.7440 8.6468 2.8773 2.1655 3.0733 1.7997 2.5335 1.3459 4.7073 11.5128 9.6644 9.7642 16.1973 5.5274 6.2711 6.2596 6.3119 6.4195 6.3908 6.4548 6.5246 6.8796 0.1778 2.9068 0.0031 1.2664 0.6027 2.7158 1.7166 0.4171 5.5198 0.4830 1.1659 9.0033 0.9913 0.1309 21.8193 8.6179 2.0893 1.7303 2.5771 0.7653 4.7171 21.1343 26.8794 48.3816 8.1375 14.8578 30.2410 18.4179 27.2858 1.7738 1.5913 15.1031 4.6626 18.4004 1.8925 0.0584 0.4999 97.0337 5.3556 34.4221 13.6311 0.3775 33.2099 1.9958 18.8450 1.2394 21.4175 86.8244 4.8782 8.5985 25.6718 4.5736 3.3767 70.0412 27.5158 10.0980 47.2262 20.3313 1.4952 10.6701 1.9392 32.3798 289.1760 32.8400 17.2635 2.5791 3.4594 0.1931 26.8874 20.4595 15.1127 3.6219 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.05 0.02 0.09 0.01 -0.02 -0.01 0.02 0.01 -0.05 0.01 0.03 -0.05 -0.03 0.00 0.08 -0.01 0.03 0.01 0.01 0.03 -0.02 -0.01 0.00 0.03 0.01 0.02 -0.01 0.00 -0.01 -0.01 -0.04 0.04 0.04 0.03 0.09 -0.20 -0.01 -0.09 0.20 0.03 0.00 -0.12 0.03 0.06 -0.20 -0.01 -0.13 0.21 0.01 -0.05 0.01 -0.06 0.06 0.04 0.06 0.19 -0.35 -0.02 -0.15 0.35 0.10 -0.06 -0.17 -0.02 0.06 -0.18 0.03 -0.01 -0.05 0.05 0.13 -0.35 -0.02 -0.22 0.38 0.01 -0.08 0.02 -0.01 0.00 -0.09 0.02 0.03 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