Gaussian 09 GINC-KIMIK2029 CBGUSER 000064812 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 136.1064 0 1 AuxInfo=1/0/N:10,4,2,8,9,5,6,11,7,3,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1/rA:23O1CC3CC3C3C3C3C3CC3HHHHHHHHHHHH/rB:;s2;s2;s3;s3;;s5s7;s6s7;s7;s1s4;s2;s2;s4;s4;s5;s6;s8;s9;s10;s10;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8403.inp" -scrdir="/scratch/" chk=000064812.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000064812 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 2 2 2 3 3 4 4 4 5 5 6 6 7 7 7 8 9 10 10 10 11 11 3 4 12 13 5 6 11 14 15 8 16 9 17 8 9 10 18 19 20 21 22 23 1.2264 1.4912 1.5316 1.0982 1.0982 1.3949 1.3948 1.5098 1.0961 1.0961 1.3949 1.0868 1.3949 1.0868 1.3949 1.3949 1.4912 1.0868 1.0868 1.0953 1.0953 1.0945 1.1038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 12 2 2 5 2 2 2 11 11 14 3 3 8 3 3 9 8 8 9 5 5 7 6 6 7 7 7 7 20 20 21 1 1 4 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 4 12 13 12 13 13 5 6 6 11 14 15 14 15 15 8 16 16 9 17 17 9 10 10 7 18 18 7 19 19 20 21 22 21 22 22 4 23 23 112.2351 109.8153 109.8092 109.8622 109.8583 105.012 119.9992 120.0042 119.9966 113.0995 110.6274 110.4632 107.4374 107.3132 107.6774 119.9995 120.7006 119.2999 120.0039 120.6974 119.2986 119.9916 120.0045 120.0039 120.0043 119.3084 120.6872 120.0041 119.3142 120.6816 111.1459 111.1517 110.0688 106.9891 108.6899 108.694 124.7657 120.3544 114.8782 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 12 12 13 13 3 3 3 12 12 12 13 13 13 2 2 6 6 2 2 5 5 2 2 14 14 15 15 3 3 16 16 3 3 17 17 9 9 10 10 8 8 10 10 8 8 8 9 9 9 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 11 11 11 11 11 11 8 8 8 8 9 9 9 9 8 8 8 8 9 9 9 9 10 10 10 10 10 10 5 6 5 6 5 6 11 14 15 11 14 15 11 14 15 8 16 8 16 9 17 9 17 1 23 1 23 1 23 7 18 7 18 7 19 7 19 5 18 5 18 6 19 6 19 20 21 22 20 21 22 89.9677 -89.996 -32.5429 147.4934 -147.5309 32.5054 179.5496 -59.8763 59.2525 -57.9663 62.6078 -178.2634 57.076 177.6502 -63.221 -179.9777 -0.0766 -0.014 179.8871 179.9777 0.0727 0.014 -179.8909 2.1533 -178.3117 -120.2187 59.3162 124.2312 -56.2339 0.004 -179.9154 -179.8985 0.1821 -0.004 179.9106 179.9023 -0.183 0.0061 179.9243 179.9777 -0.1041 -0.0061 -179.9195 -179.9777 0.1088 -149.4678 -30.4182 90.0615 30.5039 149.5535 -89.9668 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 123 138 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4095 NPrTT= 20770 LenC2= 3841 LenP2D= 13494. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 8.03D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00348 0.00613 0.00882 0.00882 0.01590 0.01664 0.02122 0.02156 0.02156 0.02156 0.02157 0.02157 0.02169 0.03472 0.04229 0.04678 0.04925 0.05501 0.07079 0.07283 0.09263 0.09881 0.12792 0.13395 0.15652 0.15918 0.16000 0.16000 0.16000 0.16000 0.16024 0.16228 0.21545 0.21924 0.22000 0.22030 0.22951 0.24138 0.24986 0.24991 0.29639 0.30348 0.33164 0.33309 0.33633 0.33882 0.33948 0.34106 0.34193 0.34207 0.34309 0.35039 0.35183 0.35187 0.35187 0.35554 0.42093 0.42738 0.46380 0.46478 0.46483 0.48684 0.86886 RFO step: Lambda=-3.20657833D-07. 1 2 3 0.00089460 0.00000119 0.00000000 0.00000115 0.00000019 0.00000019 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 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 2.37089 2.87519 2.92381 2.08898 2.08912 2.67999 2.67998 2.86838 2.10076 2.10012 2.66896 2.07442 2.66897 2.07441 2.68100 2.68099 2.87149 2.07361 2.07361 2.08712 2.08712 2.09306 2.12146 1.95107 1.93329 1.93302 1.89455 1.89481 1.85390 2.11307 2.11312 2.05653 1.99933 1.93541 1.93738 1.87775 1.88013 1.82432 2.11337 2.08361 2.08618 2.11338 2.08360 2.08619 2.05549 2.11370 2.11370 2.11380 2.08690 2.08248 2.11379 2.08690 2.08249 1.94633 1.94631 1.93833 1.88594 1.87170 1.87172 2.18132 2.10235 1.99952 1.55368 -1.55451 -0.56164 2.61335 -2.61405 0.56095 -3.13963 -1.01031 1.00954 -1.00202 1.12730 -3.13603 1.00610 3.13542 -1.12791 -3.10862 0.03932 0.00062 -3.13463 3.10865 -0.03930 -0.00058 3.13465 0.01010 -3.13209 -2.15033 0.99066 2.17493 -0.96727 -0.00265 -3.13869 3.13259 -0.00345 0.00258 3.13861 -3.13265 0.00338 0.00447 3.14053 -3.11138 0.02467 -0.00444 -3.14048 3.11142 -0.02462 -2.63855 -0.52844 1.55811 0.52964 2.63975 -1.55689 -0.00003 -0.00009 0.00011 -0.00001 -0.00003 0.00001 0.00001 -0.00024 -0.00005 0.00002 0.00003 -0.00002 0.00003 -0.00002 0.00002 0.00002 -0.00004 -0.00002 -0.00002 -0.00004 -0.00004 0.00000 -0.00010 -0.00005 0.00002 0.00002 0.00003 0.00002 -0.00004 -0.00002 -0.00002 0.00004 0.00005 -0.00002 -0.00004 0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00004 0.00004 0.00001 -0.00006 -0.00002 -0.00002 -0.00003 -0.00003 0.00006 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00003 0.00000 -0.00001 0.00004 0.00001 -0.00003 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00003 -0.00003 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 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00007 0.00005 -0.00007 -0.00004 -0.00005 -0.00005 -0.00005 -0.00002 -0.00004 -0.00004 0.00006 -0.00004 0.00006 -0.00004 -0.00005 -0.00005 0.00005 -0.00004 -0.00004 -0.00005 -0.00005 -0.00004 -0.00006 0.00004 0.00008 0.00007 -0.00005 -0.00005 -0.00010 0.00001 0.00001 -0.00003 0.00004 -0.00006 -0.00010 0.00004 0.00001 0.00009 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00002 -0.00002 0.00001 0.00001 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00007 0.00007 0.00001 -0.00012 -0.00002 -0.00002 0.00003 -0.00008 0.00005 0.00005 -0.00006 0.00004 -0.00007 0.00007 -0.00004 0.00000 0.00003 0.00004 0.00008 0.00012 0.00013 -0.00009 -0.00006 -0.00005 -0.00010 -0.00012 0.00000 -0.00001 0.00010 0.00012 0.00000 0.00001 -0.00028 0.00020 -0.00026 0.00022 -0.00038 0.00009 0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00003 -0.00003 0.00001 -0.00003 0.00001 -0.00013 -0.00009 0.00003 -0.00001 0.00013 0.00009 0.00008 0.00003 0.00005 -0.00003 -0.00008 -0.00006 0.00007 -0.00034 0.00044 -0.00002 -0.00007 0.00006 0.00005 -0.00086 -0.00008 0.00013 0.00000 -0.00004 0.00000 -0.00004 0.00008 0.00008 -0.00020 -0.00003 -0.00003 -0.00008 -0.00008 0.00003 -0.00029 -0.00023 0.00012 0.00012 0.00023 0.00015 -0.00040 -0.00007 -0.00008 0.00016 0.00032 0.00013 -0.00044 0.00051 -0.00021 -0.00037 -0.00009 0.00004 0.00004 -0.00009 0.00004 0.00004 0.00010 -0.00005 -0.00005 -0.00004 0.00001 0.00003 -0.00004 0.00001 0.00003 0.00021 0.00021 0.00011 -0.00035 -0.00011 -0.00010 -0.00017 -0.00024 0.00040 -0.00001 -0.00016 -0.00023 -0.00037 0.00011 -0.00003 0.00001 0.00102 0.00038 0.00016 0.00118 0.00054 -0.00010 0.00091 0.00027 0.00008 0.00003 0.00022 0.00016 -0.00009 -0.00005 -0.00022 -0.00018 -0.00302 -0.00295 -0.00381 -0.00374 -0.00352 -0.00345 -0.00018 0.00008 -0.00012 0.00014 0.00019 -0.00007 0.00015 -0.00011 0.00013 -0.00013 -0.00004 -0.00030 -0.00014 0.00012 0.00003 0.00029 0.00011 -0.00005 0.00003 -0.00007 -0.00023 -0.00015 0.00000 -0.00029 0.00037 -0.00006 -0.00012 0.00001 0.00001 -0.00088 -0.00013 0.00009 0.00005 -0.00008 0.00005 -0.00008 0.00003 0.00004 -0.00015 -0.00007 -0.00007 -0.00013 -0.00013 -0.00001 -0.00035 -0.00018 0.00019 0.00019 0.00017 0.00011 -0.00050 -0.00006 -0.00007 0.00013 0.00036 0.00008 -0.00054 0.00055 -0.00020 -0.00028 -0.00007 0.00001 0.00006 -0.00007 0.00001 0.00006 0.00007 -0.00003 -0.00003 -0.00003 0.00003 0.00000 -0.00003 0.00003 0.00000 0.00028 0.00028 0.00012 -0.00047 -0.00013 -0.00013 -0.00014 -0.00031 0.00046 0.00004 -0.00021 -0.00019 -0.00044 0.00018 -0.00007 0.00000 0.00105 0.00042 0.00025 0.00129 0.00066 -0.00020 0.00085 0.00022 -0.00002 -0.00009 0.00022 0.00015 0.00001 0.00007 -0.00022 -0.00017 -0.00330 -0.00276 -0.00406 -0.00352 -0.00390 -0.00336 -0.00016 0.00006 -0.00010 0.00013 0.00018 -0.00004 0.00012 -0.00010 0.00011 -0.00012 -0.00017 -0.00039 -0.00011 0.00011 0.00016 0.00038 0.00019 -0.00003 0.00008 -0.00010 -0.00031 -0.00020 2.37089 2.87489 2.92418 2.08892 2.08900 2.68001 2.67999 2.86750 2.10064 2.10020 2.66901 2.07434 2.66902 2.07433 2.68103 2.68102 2.87134 2.07353 2.07354 2.08699 2.08698 2.09305 2.12111 1.95088 1.93349 1.93322 1.89472 1.89491 1.85340 2.11301 2.11305 2.05666 1.99969 1.93548 1.93684 1.87829 1.87993 1.82404 2.11330 2.08363 2.08624 2.11331 2.08361 2.08625 2.05556 2.11367 2.11367 2.11377 2.08692 2.08248 2.11376 2.08692 2.08249 1.94661 1.94659 1.93845 1.88547 1.87157 1.87160 2.18118 2.10204 1.99997 1.55371 -1.55472 -0.56184 2.61291 -2.61387 0.56088 -3.13963 -1.00926 1.00996 -1.00177 1.12859 -3.13537 1.00591 3.13627 -1.12769 -3.10864 0.03923 0.00084 -3.13448 3.10867 -0.03923 -0.00081 3.13448 0.00680 -3.13485 -2.15440 0.98713 2.17102 -0.97063 -0.00281 -3.13863 3.13249 -0.00333 0.00275 3.13856 -3.13253 0.00328 0.00458 3.14041 -3.11155 0.02428 -0.00455 -3.14037 3.11159 -0.02424 -2.63836 -0.52846 1.55819 0.52954 2.63944 -1.55709 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000239 0.000035 0.006027 0.000895 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.625127e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 2 2 2 3 3 4 4 4 5 5 6 6 7 7 7 8 9 10 10 10 11 11 3 4 12 13 5 6 11 14 15 8 16 9 17 8 9 10 18 19 20 21 22 23 1.2546 1.5215 1.5472 1.1054 1.1055 1.4182 1.4182 1.5179 1.1117 1.1113 1.4124 1.0977 1.4124 1.0977 1.4187 1.4187 1.5195 1.0973 1.0973 1.1045 1.1045 1.1076 1.1226 -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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 3 3 3 4 4 12 2 2 5 2 2 2 11 11 14 3 3 8 3 3 9 8 8 9 5 5 7 6 6 7 7 7 7 20 20 21 1 1 4 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 4 12 13 12 13 13 5 6 6 11 14 15 14 15 15 8 16 16 9 17 17 9 10 10 7 18 18 7 19 19 20 21 22 21 22 22 4 23 23 111.7878 110.7694 110.7541 108.5498 108.5645 106.2209 121.07 121.0727 117.8307 114.5533 110.8905 111.0037 107.587 107.7235 104.5261 121.0874 119.3823 119.5294 121.0878 119.3813 119.5299 117.7709 121.1061 121.1062 121.1115 119.5704 119.3173 121.1111 119.5703 119.3178 111.5164 111.5152 111.0579 108.0566 107.2403 107.2418 124.9803 120.4558 114.5639 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001 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 4 4 12 12 13 13 3 3 3 12 12 12 13 13 13 2 2 6 6 2 2 5 5 2 2 14 14 15 15 3 3 16 16 3 3 17 17 9 9 10 10 8 8 10 10 8 8 8 9 9 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 11 11 11 11 11 11 8 8 8 8 9 9 9 9 8 8 8 8 9 9 9 9 10 10 10 10 10 5 6 5 6 5 6 11 14 15 11 14 15 11 14 15 8 16 8 16 9 17 9 17 1 23 1 23 1 23 7 18 7 18 7 19 7 19 5 18 5 18 6 19 6 19 20 21 22 20 21 89.019 -89.067 -32.1799 149.7341 -149.7739 32.14 -179.8876 -57.8866 57.8424 -57.4115 64.5895 -179.6815 57.6455 179.6464 -64.6245 -178.1107 2.2528 0.0356 -179.6009 178.1127 -2.2516 -0.0335 179.6022 0.5789 -179.4557 -123.2051 56.7604 124.6141 -55.4204 -0.1518 -179.8338 179.4841 -0.1978 0.1476 179.8288 -179.4875 0.1937 0.2563 179.939 -178.2692 1.4135 -0.2542 -179.9362 178.2713 -1.4107 -151.1776 -30.2772 89.2732 30.3462 151.2466 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 136.1064 AuxInfo=1/0/N:10,4,2,8,9,5,6,11,7,3,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1/rA:23O1CC3CC3C3C3C3C3CC3HHHHHHHHHHHH/rB:;s2;s2;s3;s3;;s5s7;s6s7;s7;s1s4;s2;s2;s4;s4;s5;s6;s8;s9;s10;s10;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.838820 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0.34918 -0.03179 -0.07124 -0.00822 -0.74875 0.43910 0.00935 -0.46893 0.13878 0.25327 0.22958 0.02328 0.07089 -1.56001 0.81405 -2.83506 -0.27269 -0.30400 0.03945 0.45924 0.11329 -0.96965 -0.01595 -0.02160 -0.05656 0.31739 -1.30761 -0.08683 -0.10512 -0.01966 -0.00015 0.01905 -0.00776 0.00830 0.01221 -0.00066 -0.00421 -0.09656 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13252 0.85918 0.97991 0.85154 1.30463 0.92514 1.14814 0.38949 0.34059 0.24544 1.17419 0.81417 0.72192 0.68363 0.87814 0.94938 0.88000 0.08495 0.27204 0.11302 1.17434 0.81394 0.75675 0.36203 0.91304 0.92651 0.77288 -0.16660 -0.25658 0.18694 1.17425 0.81415 0.73435 0.60481 0.87084 0.92466 0.90271 0.05581 0.23547 0.14070 1.17435 0.81399 0.75204 0.53055 0.92942 0.93494 0.77153 0.10448 0.16007 0.25071 1.17435 0.81399 0.75204 0.53038 0.92942 0.93492 0.77161 0.10421 0.16001 0.25098 1.17436 0.81402 0.75943 0.35116 0.90958 0.92761 0.76721 -0.11987 -0.23246 0.19195 1.17435 0.81401 0.75186 0.53090 0.92781 0.93491 0.77194 0.10927 0.14518 0.24638 1.17435 0.81401 0.75185 0.53090 0.92781 0.93490 0.77194 0.10940 0.14511 0.24620 1.17415 0.81429 0.72574 0.71447 0.88789 0.93829 0.92867 0.14916 0.24750 0.23230 1.17465 0.81401 0.80149 0.45418 0.94057 0.63680 0.90579 0.11197 0.15988 0.07075 0.51448 0.25407 0.51460 0.25564 0.51016 0.24102 0.51056 0.24278 0.52134 0.23884 0.52136 0.23900 0.52117 0.24244 0.52116 0.24250 0.51420 0.26264 0.51422 0.26260 0.51219 0.25088 0.51985 0.30067 -2.0581 -0.0523 2.2507 3.0502 -73.3119 -59.7356 -67.5547 -0.2455 8.3619 0.0497 -6.4445 7.1318 -0.6873 -0.2455 8.3619 0.0497 -84.9072 0.1264 -2.2792 1.0543 -1.0807 39.6072 10.5986 -0.0191 -1.2288 0.0151 -3216.7962 -308.7319 -174.0743 -4.4466 160.8457 0.5452 0.2568 4.3569 -0.0024 -506.7959 -501.6291 -88.8745 0.2169 -6.8565 -0.1494 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1064 AuxInfo=1/0/N:10,4,2,8,9,5,6,11,7,3,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1/rA:23O1CC3CC3C3C3C3C3CC3HHHHHHHHHHHH/rB:;s2;s2;s3;s3;;s5s7;s6s7;s7;s1s4;s2;s2;s4;s4;s5;s6;s8;s9;s10;s10;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.904975 0.000000 4.410418 1.521483 0.000000 2.462025 1.547212 2.540923 0.000000 5.274077 2.559951 1.418191 3.387567 0.000000 5.281222 2.559978 1.418184 3.388028 2.429088 0.000000 7.269844 4.398806 2.877690 5.154668 2.465399 2.465394 0.000000 6.648660 3.861679 2.464642 4.619712 1.412351 2.809901 1.418722 0.000000 6.654341 3.861705 2.464646 4.620072 2.809910 1.412357 1.418717 2.429234 0.000000 8.786882 5.918201 4.396914 6.631824 3.860752 3.860750 1.519528 2.559142 2.559138 0.000000 1.254623 2.578682 3.914779 1.517881 4.749158 4.750904 6.644619 6.057693 6.059081 8.134399 0.000000 2.819149 1.105443 2.174800 2.168892 2.723353 3.422127 4.909495 4.114033 4.606500 6.401083 2.800863 0.000000 2.828998 1.105516 2.174661 2.169138 3.422150 2.722985 4.909300 4.606444 4.113712 6.400884 2.802905 1.768311 0.000000 3.161242 2.203710 2.794000 1.111677 3.182761 3.795776 5.072298 4.349496 4.816281 6.482561 2.135297 2.551716 3.102180 0.000000 3.169645 2.204890 2.795274 1.111333 3.795835 3.185208 5.073340 4.816476 4.351507 6.483532 2.136836 3.102662 2.553689 1.758020 0.000000 5.079862 2.764172 2.178057 3.464524 1.097736 3.427174 3.453256 2.174405 3.907583 4.732392 4.630356 2.523577 3.747128 3.065383 4.127046 0.000000 5.093087 2.764200 2.178036 3.465306 3.427164 1.097732 3.453252 3.907570 2.174413 4.732395 4.633534 3.746946 2.523049 4.127763 3.068767 4.339269 0.000000 7.399278 4.733363 3.452452 5.423964 2.174493 3.907158 2.177472 1.097305 3.426687 2.762712 6.812317 4.813285 5.553097 4.990630 5.704655 2.494906 5.004843 0.000000 7.408389 4.733396 3.452454 5.424518 3.907168 2.174499 2.177473 3.426692 1.097306 2.762716 6.814525 5.553082 4.812887 5.704983 4.993077 5.004857 2.494917 4.338043 0.000000 9.225089 6.411548 4.917993 7.004897 4.617129 4.120299 2.181709 3.432332 2.727573 1.104458 8.509471 7.035448 6.806919 6.914206 6.683939 5.565393 4.818605 3.757685 2.523463 0.000000 9.222106 6.411504 4.917955 7.004912 4.120086 4.617251 2.181691 2.727276 3.432523 1.104454 8.508905 6.807022 7.035235 6.682934 6.914910 4.818291 5.565592 2.522901 3.758037 1.787689 0.000000 9.293304 6.389245 4.889958 7.294219 4.352178 4.351835 2.178350 3.088201 3.087699 1.107600 8.761190 6.780827 6.780546 7.220746 7.221872 5.178905 5.178399 3.195813 3.194943 1.780934 1.780948 0.000000 2.064514 3.577767 4.769164 2.231818 5.528508 5.525942 7.335274 6.767537 6.765465 8.779702 1.122630 3.847348 3.844461 2.522673 2.516351 5.390926 5.386201 7.480316 7.476978 9.087716 9.089125 9.495250 0.000000 3.9018496 0.4333974 0.4123465 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 131 132 132 132 132 MxSgAt= 23 MxSgA2= 23. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 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= 20770 LenC2= 3831 LenP2D= 13376. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 8.98D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 131 131 131 131 131 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -462.608073548019 -462.632591022139 -0.024517474120 -462.781994532811 -0.149403510672 -462.777474396483 0.004520136328 -462.840708612331 -0.063234215849 -462.847166728769 -0.006458116438 -462.847410505208 -0.000243776439 -462.847441522358 -0.000031017150 -462.847443257479 -0.000001735121 -462.847440218724 0.000003038754 -462.847440580120 -0.000000361396 -462.847440565901 0.000000014218 -462.847440593345 -0.000000027443 -462.847440594636 -0.000000001292 -462.847440594834 -0.000000000198 -462.847440594863 -0.000000000028 -462.847440595 16 4.611396789607e+02 -2.183576969561e+03 7.063806892196e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214727. IVT= 74072 IEndB= 74072 NGot= 939524096 MDV= 898539490 LenX= 898539490 LenY= 898521093 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.09701352e-01 -2.05827322e-02 8.85484251e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.019789703 0.000685324 -0.037113755 0.007654178 0.000497300 -0.006954001 0.012859431 0.000153251 -0.003356880 0.005909832 -0.001227282 -0.008844638 -0.003070056 0.008533024 0.000801896 -0.003112078 -0.008646117 0.000737764 -0.014104801 -0.000014194 0.004570821 0.003318544 0.009271933 -0.000087086 0.003247778 -0.009283602 -0.000153712 -0.007933747 -0.000039486 0.004336417 -0.016525260 0.000476541 0.025415148 0.003800053 0.004407176 -0.000792047 0.003830253 -0.004489998 -0.000779766 -0.003359581 0.004903292 0.007424954 -0.003585374 -0.004701770 0.007593745 0.005151843 0.005002245 -0.001352988 0.005141718 -0.005008447 -0.001380849 -0.005128799 0.004707786 0.000982686 -0.005110411 -0.004687385 0.000945824 -0.003534998 -0.005387126 0.000950905 -0.003531165 0.005408449 0.000995629 -0.007284006 0.000020516 -0.005077154 0.005576945 -0.000581429 0.011137087 0.037113755 0.008100975 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -462.855071264082 -462.855117473127 -0.000046209045 -462.855114988791 0.000002484336 -462.855118731346 -0.000003742555 -462.855119121136 -0.000000389790 -462.855119149715 -0.000000028579 -462.855119152238 -0.000000002523 -462.855119152350 -0.000000000113 -462.855119152368 -0.000000000018 -462.855119152372 -0.000000000004 -462.855119152 10 4.604234477249e+02 -2.164863021321e+03 6.974463923245e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214727. IVT= 74072 IEndB= 74072 NGot= 939524096 MDV= 898539490 LenX= 898539490 LenY= 898521093 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= 9045 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 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 -18.771133 -9.993186 -9.916871 -9.914158 -9.912466 -9.903803 -9.902948 -9.902921 -9.902168 -9.902157 -9.892509 -0.961869 -0.779642 -0.731041 -0.690940 -0.671570 -0.634564 -0.585875 -0.547059 -0.519309 -0.502675 -0.451077 -0.431968 -0.420469 -0.402382 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41.487939 29.117647 15.957121 15.955934 15.956698 15.955760 15.956902 15.953610 15.955994 15.954716 15.955489 15.956206 2.682309 1.471124 1.455834 1.524001 1.596536 1.464035 1.546261 1.403606 1.458324 1.454542 1.091988 1.039428 1.318182 1.189167 1.337778 1.855255 0.982143 1.192566 1.416818 1.220949 1.459987 1.541067 1.326141 1.080611 1.509355 1.331811 1.128545 1.702820 1.754464 1.990758 1.360823 1.459535 1.120658 1.327266 1.248969 1.150458 1.098775 1.206065 1.146139 1.145044 1.252448 1.293338 1.250158 0.924473 1.239981 1.097046 1.119115 1.290963 1.270205 0.956533 1.378481 1.438748 1.272040 1.054505 1.531773 1.262597 1.427562 1.170241 2.058440 1.429425 1.562023 1.185478 1.548482 1.966232 1.408130 1.866978 2.363023 1.779767 2.113979 1.935573 2.369750 1.661446 1.585731 1.924519 2.086048 2.315508 2.104165 2.548181 1.906998 2.325369 2.371915 3.512818 2.340322 2.363823 1.895669 2.342338 2.373574 2.229410 2.516791 2.675057 2.763981 2.969722 2.970675 3.088784 2.938090 3.133347 3.067762 2.763934 3.012563 2.594293 2.446818 2.648749 2.794706 2.708818 2.701550 2.528267 2.659087 2.580239 2.703420 2.756874 2.965400 4.918844 57.410460 57.406068 57.412718 57.408741 57.404110 57.395424 57.388092 57.379608 57.396537 57.382601 105.848348 4.604234477249D+02 PT574.500S 2017-05-30T09:27:44.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O C C C C C C C C C C H H H H H H H H H H H H -0.176580 -0.571436 0.516763 -0.457748 -0.422081 -0.421920 0.457014 -0.406613 -0.406480 -0.812450 -0.070104 0.231454 0.229763 0.248813 0.246668 0.239815 0.239640 0.236389 0.236343 0.223161 0.223184 0.236928 0.179475 0.00000 -9.90380 -9.90295 -9.90292 -9.90217 -9.90216 -9.89251 -0.96187 -0.77964 -0.73104 -0.69094 -0.67157 -0.63456 -0.58587 -0.54706 -0.51931 -0.50267 -0.45108 -0.43197 -0.42047 -0.40238 -0.39952 -0.38124 -0.37171 -0.36959 -0.34839 -0.34729 -0.33779 -0.32978 -0.30800 -0.30331 -0.29658 -0.29036 -0.22413 -0.21720 -0.20238 -0.07831 -0.03689 -0.03260 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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 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 -18.77113 -9.99319 -9.91687 -9.91416 -9.91247 -9.90380 -9.90295 -9.90292 -9.90217 -9.90216 -9.89251 -0.96187 -0.77964 -0.73104 -0.69094 -0.67157 -0.63456 -0.58587 -0.54706 -0.51931 -0.50267 -0.45108 -0.43197 -0.42047 -0.40238 -0.39952 -0.38124 -0.37171 -0.36959 -0.34839 -0.34729 -0.33779 -0.32978 -0.30800 -0.30331 -0.29658 -0.29036 -0.22413 -0.21720 -0.20238 -0.07831 -0.03689 -0.03260 0.08062 0.08629 0.09508 0.09700 0.10795 0.12430 0.13621 0.13637 0.14751 0.15287 0.15434 0.17000 0.17048 0.17482 0.18760 0.18971 0.20455 0.20531 0.22880 0.24826 0.25718 0.26102 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13258 0.85914 0.98169 0.86538 1.28868 0.92367 1.14245 0.39023 0.34789 0.26415 1.17424 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charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O C C C C C C C C C C H H H H H H H H H H H H -0.195877 -0.560202 0.494644 -0.447512 -0.407489 -0.407503 0.431147 -0.385343 -0.385250 -0.805899 -0.054091 0.229007 0.228408 0.246023 0.245917 0.230791 0.230729 0.227440 0.227434 0.223576 0.223574 0.235840 0.174635 0.00000 -9.06172065e-01 -1.18612356e-02 8.93345329e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3033 -0.0301 2.2707 3.2345 -74.0060 -60.0855 -67.7458 -0.1339 8.2716 0.0411 -6.7269 7.1936 -0.4667 -0.1339 8.2716 0.0411 -103.9716 0.2318 -1.3590 0.0257 -0.5401 41.1035 12.0292 0.0406 -1.3708 -0.0610 -3375.1385 -313.9884 -180.1926 -1.9633 167.2281 0.8106 -0.0666 8.3434 -0.3979 -527.3244 -519.8546 -90.8236 -0.0324 -7.4069 0.0008 0 -462.8551192 2.337E-9 6.932E-5 -5.0012893,5.3482396,-0.3469503,-0.0995579,6.1497228,0.030562 C01 [X(C10H12O1)] -0.9061721 -0.0118612 0.8933453 @ -0.000013520 -0.000031229 0.000018199 -0.000181406 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AuxInfo=1/0/N:10,4,2,8,9,5,6,11,7,3,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1/rA:23O1CC3CC3C3C3C3C3CC3HHHHHHHHHHHH/rB:;s2;s2;s3;s3;;s5s7;s6s7;s7;s1s4;s2;s2;s4;s4;s5;s6;s8;s9;s10;s10;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000064812 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C10H12O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.1064 0 1 AuxInfo=1/0/N:10,4,2,8,9,5,6,11,7,3,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1/rA:23O1CC3CC3C3C3C3C3CC3HHHHHHHHHHHH/rB:;s2;s2;s3;s3;;s5s7;s6s7;s7;s1s4;s2;s2;s4;s4;s5;s6;s8;s9;s10;s10;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8846.inp" -scrdir="/scratch/" chk=000064812-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 000064812 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000344 0.000069 0.023721 0.003789 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.163733e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 544.1380743182 134 312 134 40 40 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1064 AuxInfo=1/0/N:10,4,2,8,9,5,6,11,7,3,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1/rA:23O1CC3CC3C3C3C3C3CC3HHHHHHHHHHHH/rB:;s2;s2;s3;s3;;s5s7;s6s7;s7;s1s4;s2;s2;s4;s4;s5;s6;s8;s9;s10;s10;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.904975 0.000000 4.410418 1.521483 0.000000 2.462026 1.547212 2.540922 0.000000 5.274077 2.559951 1.418191 3.387567 0.000000 5.281222 2.559978 1.418184 3.388028 2.429087 0.000000 7.269844 4.398807 2.877690 5.154668 2.465398 2.465393 0.000000 6.648660 3.861679 2.464642 4.619713 1.412351 2.809900 1.418722 0.000000 6.654340 3.861705 2.464646 4.620072 2.809909 1.412356 1.418717 2.429234 0.000000 8.786882 5.918202 4.396914 6.631824 3.860752 3.860750 1.519529 2.559142 2.559138 0.000000 1.254623 2.578681 3.914778 1.517880 4.749158 4.750904 6.644619 6.057693 6.059080 8.134399 0.000000 2.819149 1.105443 2.174800 2.168893 2.723353 3.422127 4.909495 4.114033 4.606500 6.401084 2.800863 0.000000 2.828998 1.105515 2.174661 2.169138 3.422150 2.722985 4.909300 4.606444 4.113711 6.400884 2.802904 1.768311 0.000000 3.161242 2.203710 2.793999 1.111677 3.182762 3.795776 5.072298 4.349497 4.816281 6.482561 2.135297 2.551717 3.102180 0.000000 3.169646 2.204890 2.795273 1.111334 3.795835 3.185207 5.073340 4.816476 4.351507 6.483532 2.136837 3.102663 2.553690 1.758020 0.000000 5.079862 2.764171 2.178057 3.464524 1.097737 3.427173 3.453256 2.174405 3.907583 4.732392 4.630356 2.523577 3.747127 3.065384 4.127046 0.000000 5.093087 2.764200 2.178036 3.465306 3.427164 1.097732 3.453252 3.907569 2.174412 4.732395 4.633533 3.746946 2.523049 4.127763 3.068767 4.339269 0.000000 7.399279 4.733364 3.452452 5.423965 2.174494 3.907158 2.177472 1.097305 3.426687 2.762712 6.812317 4.813285 5.553097 4.990631 5.704655 2.494906 5.004842 0.000000 7.408389 4.733397 3.452455 5.424519 3.907168 2.174500 2.177474 3.426692 1.097307 2.762716 6.814525 5.553083 4.812887 5.704983 4.993076 5.004857 2.494917 4.338043 0.000000 9.225088 6.411548 4.917993 7.004897 4.617128 4.120299 2.181708 3.432331 2.727573 1.104457 8.509470 7.035448 6.806918 6.914206 6.683938 5.565392 4.818604 3.757684 2.523462 0.000000 9.222106 6.411504 4.917955 7.004912 4.120086 4.617251 2.181691 2.727276 3.432524 1.104454 8.508905 6.807022 7.035235 6.682934 6.914910 4.818292 5.565591 2.522901 3.758037 1.787689 0.000000 9.293303 6.389245 4.889958 7.294219 4.352178 4.351834 2.178349 3.088200 3.087699 1.107599 8.761189 6.780827 6.780545 7.220746 7.221872 5.178905 5.178398 3.195813 3.194942 1.780932 1.780948 0.000000 2.064514 3.577767 4.769164 2.231818 5.528508 5.525942 7.335274 6.767537 6.765465 8.779703 1.122631 3.847348 3.844462 2.522672 2.516352 5.390926 5.386201 7.480317 7.476979 9.087716 9.089125 9.495250 0.000000 C10H12O 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 0 136.1064 AuxInfo=1/0/N:10,4,2,8,9,5,6,11,7,3,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1/rA:23O1CC3CC3C3C3C3C3CC3HHHHHHHHHHHH/rB:;s2;s2;s3;s3;;s5s7;s6s7;s7;s1s4;s2;s2;s4;s4;s5;s6;s8;s9;s10;s10;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 3.9018505 0.4333974 0.4123465 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= 20770 LenC2= 3831 LenP2D= 13376. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 8.98D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 131 131 131 131 131 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -462.631156189103 -462.631634977038 -0.000478787935 -462.786679588005 -0.155044610967 -462.780057271621 0.006622316384 -462.840845979022 -0.060788707401 -462.854617441424 -0.013771462401 -462.855083849075 -0.000466407651 -462.855143655442 -0.000059806367 -462.855146322542 -0.000002667100 -462.855117149147 0.000029173395 -462.855117336530 -0.000000187383 -462.855117313942 0.000000022587 -462.855117460857 -0.000000146915 -462.855117470577 -0.000000009720 -462.855117470851 -0.000000000273 -462.855117470942 -0.000000000091 -462.855117470946 -0.000000000004 -462.855117471 17 4.604234547416e+02 -2.164863060889e+03 6.974464143583e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42214951. IVT= 74296 IEndB= 74296 NGot= 939524096 MDV= 898539266 LenX= 898539266 LenY= 898520869 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42147492. 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 5.22D-15 1.39D-09 XBig12= 2.38D+02 8.96D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.22D-15 1.39D-09 XBig12= 6.29D+01 1.82D+00. 69 vectors produced by pass 2 Test12= 5.22D-15 1.39D-09 XBig12= 2.85D-01 8.20D-02. 69 vectors produced by pass 3 Test12= 5.22D-15 1.39D-09 XBig12= 9.13D-05 2.08D-03. 40 vectors produced by pass 4 Test12= 5.22D-15 1.39D-09 XBig12= 1.00D-08 1.10D-05. 4 vectors produced by pass 5 Test12= 5.22D-15 1.39D-09 XBig12= 1.31D-12 1.43D-07. 1 vectors produced by pass 6 Test12= 5.22D-15 1.39D-09 XBig12= 5.16D-16 4.09D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 321 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 107.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 152.446 0.005 98.976 7.877 0.035 70.560 243.810 0.136 200.758 30.264 0.130 122.829 (Enter /mnt/data/applications/G09/g09/l716.exe) PT718.400S 2017-05-30T09:32:42.000+02:00 -18.77113 -9.99319 -9.91687 -9.91416 -9.91247 -9.90380 -9.90295 -9.90292 -9.90217 -9.90216 -9.89251 -0.96187 -0.77964 -0.73104 -0.69094 -0.67157 -0.63456 -0.58587 -0.54706 -0.51931 -0.50267 -0.45108 -0.43197 -0.42047 -0.40238 -0.39952 -0.38124 -0.37171 -0.36958 -0.34839 -0.34729 -0.33779 -0.32978 -0.30800 -0.30331 -0.29658 -0.29036 -0.22413 -0.21720 -0.20238 -0.07831 -0.03689 -0.03260 0.08062 0.08629 0.09508 0.09700 0.10795 0.12430 0.13621 0.13637 0.14751 0.15287 0.15434 0.17000 0.17048 0.17482 0.18760 0.18971 0.20455 0.20531 0.22880 0.24826 0.25718 0.26102 0.28090 0.28325 0.28787 0.31012 0.31675 0.32045 0.32702 0.34505 0.35863 0.36886 0.37380 0.37622 0.39668 0.40170 0.40400 0.41391 0.42779 0.43712 0.44212 0.44866 0.47438 0.49180 0.50543 0.52078 0.55749 0.56651 0.59705 0.63372 0.65497 0.66327 0.66856 0.72425 0.73146 0.76820 0.76995 0.78765 0.87137 0.89016 0.89932 0.94885 0.95123 0.97889 0.98785 1.03862 1.04021 1.06549 1.06791 1.08015 1.08899 1.15443 1.16131 1.17006 1.21410 1.27591 1.34416 1.39727 1.47035 1.60771 22.31502 22.42144 22.53302 22.57662 22.58989 22.62688 22.65979 22.67371 22.70498 22.78854 41.48794 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O C C C C C C C C C C H H H H H H H H H H H H -0.195878 -0.560198 0.494649 -0.447515 -0.407486 -0.407505 0.431149 -0.385347 -0.385249 -0.805900 -0.054090 0.229004 0.228407 0.246023 0.245917 0.230788 0.230730 0.227440 0.227433 0.223576 0.223574 0.235841 0.174635 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O C C C C C C C C C C -0.195878 -0.102787 0.494649 0.044425 -0.176698 -0.176775 0.431149 -0.157906 -0.157816 -0.122909 0.120545 0.00000 9.08845876e-01 8.98685629e-03 8.90657155e-01 1.52446258e+02 5.34411705e-03 9.89761932e+01 7.87703182e+00 3.54110880e-02 7.05599675e+01 -5.5334 0.0002 0.0004 0.0007 5.3789 18.8044 25.2802 34.2305 38.1236 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.2498 33.5561 37.8910 66.9739 166.5070 168.9537 194.2573 277.7619 350.8864 371.4962 405.8448 459.8892 533.4453 638.9029 645.1156 665.5299 720.9591 770.1497 811.4473 839.8513 843.9978 851.9356 896.8822 952.6982 972.1177 981.8804 1013.1293 1025.2484 1048.0018 1067.9407 1121.2883 1153.7801 1192.0466 1218.0237 1223.9688 1261.2148 1266.7277 1314.8230 1344.6988 1372.9035 1374.1618 1397.6160 1406.6533 1425.2910 1472.7122 1473.1957 1474.0110 1509.6808 1584.2371 1625.8891 1642.8415 2850.3057 2960.1256 2973.9901 2998.4815 3006.7366 3054.9791 3064.9113 3083.4165 3107.2942 3108.7705 3129.8429 3136.5692 1.0582 2.8621 4.7534 4.3341 5.0947 1.7342 4.9934 2.4100 3.8962 2.4222 2.8463 4.3306 2.8402 6.7275 5.3748 1.1636 3.1915 3.7614 1.7273 1.2966 3.5339 1.2562 2.6712 1.3553 1.3823 1.4440 2.9331 1.5955 1.5553 2.8673 1.3528 1.2373 1.1002 3.7754 2.0976 1.1737 1.6163 1.2671 1.6496 1.2089 5.3223 1.2250 2.7907 1.0897 1.0945 1.0554 1.0941 2.7571 6.0207 6.4870 7.5926 1.0843 1.0620 1.0385 1.0963 1.0603 1.0951 1.1026 1.0998 1.0869 1.0871 1.0961 1.0973 0.0004 0.0019 0.0040 0.0115 0.0832 0.0292 0.1110 0.1096 0.2826 0.1970 0.2762 0.5396 0.4762 1.6180 1.3179 0.3037 0.9774 1.3145 0.6701 0.5388 1.4832 0.5372 1.2660 0.7247 0.7696 0.8203 1.7738 0.9881 1.0064 1.9267 1.0021 0.9704 0.9211 3.3001 1.8515 1.1000 1.5280 1.2906 1.7574 1.3426 5.9215 1.4098 3.2534 1.3042 1.3986 1.3496 1.4006 3.7024 8.9030 10.1037 12.0735 5.1902 5.4827 5.4115 5.8076 5.6477 6.0219 6.1023 6.1604 6.1832 6.1899 6.3262 6.3604 1.1152 0.2669 7.4523 1.0643 11.9239 1.7590 0.9039 0.5121 1.1303 0.0886 0.0059 10.2553 22.0195 0.0616 5.4005 7.7654 0.5422 4.2792 38.1792 0.0489 7.6829 0.0017 15.7182 3.0594 0.0246 0.1309 3.4679 0.2445 18.6122 0.2168 12.9469 0.8341 0.2261 0.8593 0.1732 0.2770 36.5837 0.1642 16.8158 4.7095 0.3383 9.5871 0.9316 37.4090 14.0333 7.7275 19.6937 41.8751 0.2088 0.8010 146.1021 166.5735 29.7104 38.2038 5.6830 18.6975 23.9940 16.9709 19.4539 0.2651 29.8317 51.4147 0.5714 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 -0.01 0.02 0.00 0.01 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 0.00 0.05 -0.03 0.00 0.05 0.03 0.01 -0.04 -0.03 -0.01 -0.04 0.03 -0.02 0.02 -0.01 0.02 0.02 0.01 -0.02 0.00 -0.01 0.02 0.00 0.01 0.08 0.25 -0.49 -0.08 0.25 0.49 0.00 -0.61 0.00 0.00 -0.07 0.00 0.00 -0.06 0.00 0.00 0.18 0.00 0.00 0.12 0.00 0.00 -0.08 0.00 -0.08 0.08 0.10 0.08 0.08 -0.10 0.00 -0.03 0.00 -0.08 0.01 0.10 0.08 0.01 -0.10 0.00 -0.10 0.00 0.00 -0.16 0.00 -0.01 0.29 -0.17 0.01 0.29 0.17 0.05 -0.16 -0.14 -0.05 -0.16 0.14 -0.14 0.11 0.17 0.14 0.10 -0.17 -0.14 -0.02 0.17 0.14 -0.02 -0.17 0.02 -0.23 0.19 -0.02 -0.23 -0.19 0.00 0.10 0.00 0.00 -0.33 0.00 0.00 0.38 0.00 0.00 -0.11 0.00 0.00 -0.06 0.00 0.00 -0.29 0.00 0.03 -0.04 0.08 -0.03 -0.04 -0.08 0.00 0.04 0.00 0.03 0.02 0.08 -0.03 0.02 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