Gaussian 09 GINC-KIMIK2033 CBGUSER 000045574 EM64L-G09RevD.01 14-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 142.0598064 0 1 AuxInfo=1/0/N:9,10,7,8,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:22FFOOCCCCCCHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s4;s1s7;s2s8;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21888.inp" -scrdir="/scratch/" chk=000045574.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 000045574 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 19 19 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 15.9949146 15.9949146 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 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 9 10 5 7 6 8 6 11 12 13 14 9 15 16 10 17 18 19 20 21 22 1.3613 1.3614 1.4225 1.4207 1.4225 1.4208 1.5166 1.0968 1.0967 1.0967 1.0967 1.5123 1.0954 1.0956 1.5123 1.0953 1.0956 1.0931 1.0937 1.0931 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 3 3 3 6 6 11 4 4 4 5 5 13 3 3 3 9 9 15 4 4 4 10 10 17 1 1 1 7 7 19 2 2 2 8 8 21 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 7 8 6 11 12 11 12 12 5 13 14 13 14 14 9 15 16 15 16 16 10 17 18 17 18 18 7 19 20 19 20 20 8 21 22 21 22 22 111.4943 111.4876 109.0416 110.1412 110.2119 109.8909 109.8693 107.6744 109.0379 110.1407 110.2178 109.8902 109.8715 107.6712 108.7891 109.9325 109.1717 109.9687 109.4998 109.4608 108.7861 109.9285 109.165 109.9781 109.4964 109.4683 108.6097 108.2237 107.2494 111.5502 111.4242 109.6303 108.6177 108.2284 107.2492 111.5429 111.4213 109.6287 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 5 5 5 8 8 8 6 6 6 3 3 3 11 11 11 12 12 12 3 3 3 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 7 7 7 6 6 6 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 11 12 9 15 16 5 13 14 10 17 18 4 13 14 4 13 14 4 13 14 1 19 20 1 19 20 1 19 20 2 21 22 2 21 22 2 21 22 179.9977 -59.3416 59.3198 -179.4195 60.1103 -59.9747 179.9966 -59.3461 59.3148 -179.4104 60.1121 -59.9755 179.1222 58.3115 -59.9838 58.3081 -62.5026 179.2021 -59.9901 179.1992 60.9039 61.3784 -179.4279 -56.5418 -178.1737 -58.98 63.9061 -57.8615 61.3321 -175.7818 61.3691 -179.4307 -56.5541 -178.184 -58.9839 63.8928 -57.8589 61.3413 -175.7821 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 108 132 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 18012 LenC2= 3192 LenP2D= 10950. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 4.68D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00307 0.00444 0.00603 0.00647 0.01385 0.01394 0.01418 0.05356 0.05426 0.05616 0.05616 0.05877 0.05891 0.05989 0.06015 0.06034 0.06093 0.06123 0.06318 0.10923 0.10951 0.11121 0.11179 0.13262 0.13492 0.13659 0.13760 0.15924 0.16000 0.16000 0.16713 0.21888 0.21966 0.22001 0.22388 0.22509 0.23697 0.25000 0.26614 0.30820 0.31120 0.31968 0.34038 0.34045 0.34047 0.34097 0.34155 0.34178 0.34206 0.34245 0.34395 0.34459 0.34686 0.36221 0.38693 0.42089 0.42351 0.42954 0.46484 0.52678 RFO step: Lambda=-1.22597993D-07. 1 2 3 0.00285912 0.00000459 0.00000000 0.00000355 0.00000059 0.00000059 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 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 2.76327 2.76327 2.77140 2.76173 2.77140 2.76173 2.88598 2.10036 2.09797 2.10036 2.09796 2.86795 2.10683 2.10072 2.86795 2.10683 2.10072 2.08936 2.08701 2.08936 2.08701 1.96148 1.96148 1.85367 1.93635 1.93547 1.92176 1.92223 1.89447 1.85367 1.93635 1.93547 1.92176 1.92223 1.89447 1.89046 1.92263 1.93731 1.90829 1.91639 1.88873 1.89046 1.92263 1.93731 1.90829 1.91639 1.88873 1.92239 1.86241 1.87159 1.93529 1.93315 1.93666 1.92239 1.86241 1.87159 1.93529 1.93315 1.93666 3.10332 -1.09167 1.01505 -3.05358 1.14320 -0.94844 3.10335 -1.09164 1.01508 -3.05357 1.14321 -0.94843 3.10097 1.00328 -1.08533 1.00328 -1.09441 3.10017 -1.08533 3.10017 1.01155 1.35932 -2.86635 -0.70822 -2.82847 -0.77096 1.38718 -0.75878 1.29873 -2.82632 1.35933 -2.86635 -0.70821 -2.82847 -0.77095 1.38718 -0.75877 1.29874 -2.82631 0.00004 0.00004 0.00004 0.00000 0.00004 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00006 0.00003 -0.00002 -0.00006 0.00003 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00003 0.00001 -0.00002 -0.00005 0.00003 0.00000 0.00003 0.00001 -0.00002 -0.00005 0.00003 0.00000 0.00006 -0.00001 -0.00002 -0.00003 0.00000 0.00001 0.00006 -0.00001 -0.00002 -0.00003 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00003 0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00003 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00009 -0.00009 -0.00004 0.00007 -0.00003 0.00007 0.00017 0.00001 0.00001 0.00001 0.00001 -0.00005 0.00014 -0.00004 -0.00005 0.00014 -0.00004 0.00007 0.00005 0.00007 0.00005 0.00013 0.00013 -0.00007 0.00016 -0.00004 -0.00019 0.00009 0.00005 -0.00007 0.00016 -0.00004 -0.00019 0.00009 0.00005 0.00019 -0.00015 -0.00003 -0.00050 0.00054 -0.00005 0.00019 -0.00015 -0.00003 -0.00050 0.00054 -0.00005 0.00049 -0.00011 0.00011 -0.00037 0.00001 -0.00011 0.00049 -0.00011 0.00011 -0.00037 0.00002 -0.00011 0.00028 0.00010 0.00023 0.00248 0.00306 0.00324 0.00028 0.00010 0.00024 0.00247 0.00306 0.00323 -0.00080 -0.00084 -0.00083 -0.00084 -0.00088 -0.00088 -0.00083 -0.00087 -0.00087 -0.00015 -0.00020 -0.00060 -0.00051 -0.00056 -0.00096 -0.00055 -0.00060 -0.00100 -0.00015 -0.00020 -0.00060 -0.00051 -0.00056 -0.00096 -0.00055 -0.00060 -0.00100 0.00009 0.00009 0.00008 -0.00001 0.00008 -0.00001 -0.00009 -0.00003 -0.00003 -0.00003 -0.00003 -0.00020 0.00000 -0.00002 -0.00020 0.00000 -0.00002 -0.00001 -0.00004 -0.00001 -0.00004 -0.00014 -0.00014 -0.00006 -0.00002 -0.00007 0.00000 0.00006 0.00009 -0.00006 -0.00002 -0.00007 0.00000 0.00006 0.00009 0.00000 0.00018 0.00006 -0.00014 -0.00008 -0.00002 0.00000 0.00018 0.00006 -0.00014 -0.00008 -0.00002 -0.00007 0.00015 -0.00018 0.00010 -0.00008 0.00007 -0.00007 0.00016 -0.00018 0.00010 -0.00008 0.00007 0.00007 0.00002 0.00007 0.00083 0.00090 0.00077 0.00007 0.00002 0.00007 0.00083 0.00090 0.00077 -0.00011 -0.00004 -0.00020 -0.00004 0.00002 -0.00013 -0.00020 -0.00013 -0.00029 -0.00053 -0.00032 -0.00021 -0.00039 -0.00018 -0.00008 -0.00055 -0.00034 -0.00024 -0.00053 -0.00032 -0.00021 -0.00039 -0.00018 -0.00008 -0.00055 -0.00034 -0.00024 0.00000 0.00000 0.00005 0.00006 0.00005 0.00006 0.00008 -0.00002 -0.00002 -0.00002 -0.00002 -0.00025 0.00014 -0.00006 -0.00025 0.00014 -0.00006 0.00006 0.00002 0.00006 0.00002 -0.00001 -0.00001 -0.00013 0.00013 -0.00011 -0.00019 0.00015 0.00014 -0.00013 0.00013 -0.00011 -0.00019 0.00015 0.00014 0.00018 0.00003 0.00002 -0.00064 0.00046 -0.00007 0.00018 0.00003 0.00002 -0.00064 0.00046 -0.00007 0.00042 0.00005 -0.00008 -0.00027 -0.00006 -0.00004 0.00042 0.00005 -0.00008 -0.00027 -0.00006 -0.00004 0.00035 0.00011 0.00030 0.00331 0.00396 0.00401 0.00035 0.00012 0.00031 0.00330 0.00395 0.00400 -0.00090 -0.00088 -0.00103 -0.00088 -0.00086 -0.00101 -0.00103 -0.00101 -0.00116 -0.00068 -0.00052 -0.00081 -0.00091 -0.00075 -0.00104 -0.00110 -0.00094 -0.00123 -0.00068 -0.00052 -0.00081 -0.00090 -0.00075 -0.00104 -0.00110 -0.00094 -0.00123 2.76327 2.76327 2.77145 2.76179 2.77145 2.76179 2.88606 2.10034 2.09795 2.10034 2.09794 2.86770 2.10698 2.10066 2.86771 2.10698 2.10066 2.08942 2.08703 2.08942 2.08703 1.96147 1.96147 1.85354 1.93648 1.93535 1.92157 1.92238 1.89460 1.85354 1.93648 1.93535 1.92157 1.92238 1.89460 1.89064 1.92266 1.93733 1.90764 1.91685 1.88866 1.89064 1.92266 1.93733 1.90764 1.91685 1.88866 1.92281 1.86246 1.87152 1.93502 1.93309 1.93662 1.92281 1.86246 1.87152 1.93502 1.93309 1.93662 3.10367 -1.09156 1.01535 -3.05027 1.14716 -0.94443 3.10370 -1.09152 1.01538 -3.05027 1.14717 -0.94443 3.10007 1.00240 -1.08636 1.00240 -1.09527 3.09916 -1.08636 3.09916 1.01040 1.35864 -2.86687 -0.70903 -2.82938 -0.77170 1.38614 -0.75988 1.29779 -2.82755 1.35865 -2.86687 -0.70902 -2.82937 -0.77170 1.38614 -0.75987 1.29780 -2.82754 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000022 0.007737 0.002859 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.673405e-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 1 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 9 10 5 7 6 8 6 11 12 13 14 9 15 16 10 17 18 19 20 21 22 1.4623 1.4623 1.4666 1.4614 1.4666 1.4614 1.5272 1.1115 1.1102 1.1115 1.1102 1.5177 1.1149 1.1117 1.5177 1.1149 1.1117 1.1056 1.1044 1.1056 1.1044 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 6 3 3 3 6 6 11 4 4 4 5 5 13 3 3 3 9 9 15 4 4 4 10 10 17 1 1 1 7 7 19 2 2 2 8 8 21 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 7 8 6 11 12 11 12 12 5 13 14 13 14 14 9 15 16 15 16 16 10 17 18 17 18 18 7 19 20 19 20 20 8 21 22 21 22 22 112.3848 112.3848 106.2076 110.9448 110.894 110.1087 110.1358 108.5449 106.2076 110.9448 110.894 110.1087 110.1358 108.5449 108.3153 110.1584 110.9996 109.3367 109.801 108.2162 108.3153 110.1583 110.9997 109.3368 109.8009 108.2163 110.1446 106.7082 107.2343 110.8841 110.7613 110.9626 110.1446 106.7082 107.2343 110.8841 110.7613 110.9626 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 7 7 7 5 5 5 8 8 8 6 6 6 3 3 3 11 11 11 12 12 12 3 3 3 15 15 15 16 16 16 4 4 4 17 17 17 18 18 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 5 5 5 7 7 7 6 6 6 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 6 11 12 9 15 16 5 13 14 10 17 18 4 13 14 4 13 14 4 13 14 1 19 20 1 19 20 1 19 20 2 21 22 2 21 22 2 21 177.8071 -62.5483 58.1578 -174.9571 65.5006 -54.3414 177.8088 -62.5465 58.1596 -174.9566 65.5012 -54.3408 177.6724 57.4838 -62.1848 57.4837 -62.705 177.6264 -62.1849 177.6264 57.9578 77.8832 -164.2299 -40.5779 -162.0594 -44.1726 79.4794 -43.4748 74.412 -161.936 77.8836 -164.2295 -40.5776 -162.0592 -44.1723 79.4796 -43.4745 74.4124 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 142.0598064 AuxInfo=1/0/N:9,10,7,8,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:22FFOOCCCCCCHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s4;s1s7;s2s8;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.627375 0.000000 2.755312 6.230131 0.000000 6.230130 2.755372 3.634334 0.000000 4.063809 4.938709 1.422458 2.393927 0.000000 4.938698 4.063871 2.393945 1.422505 1.516562 0.000000 2.335423 7.228926 1.420693 4.742741 2.350040 3.679057 0.000000 7.228935 2.335582 4.742756 1.420759 3.679057 2.350040 5.984637 0.000000 1.361310 8.548125 2.385259 6.004167 3.673035 4.774326 1.512309 7.124337 0.000000 8.548098 1.361364 6.004166 2.385268 4.774326 3.673035 7.124337 1.512309 8.382755 0.000000 4.692430 5.137968 2.073856 2.637212 1.096828 2.152876 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-0.19791 -0.14763 0.06833 0.47268 0.63120 -0.84548 0.05030 -0.41432 -0.09813 0.09981 -0.69572 -0.79496 -0.49657 -0.33522 -0.24417 0.01203 -0.15354 0.54269 0.50227 -0.26152 -0.76332 -0.55284 -0.00483 0.33511 0.10101 0.10824 -0.28508 0.19144 -0.80322 1.92382 -1.83100 0.45577 0.38953 -0.46316 0.13909 -0.16531 -0.09167 0.07799 -0.02751 -0.14254 -0.34741 -0.33809 -0.09734 -0.08729 0.02118 -0.04385 0.06082 -0.04129 -0.00796 0.01286 0.04307 0.03223 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13091 0.86144 1.01810 0.91758 1.42110 1.32633 1.20110 0.49995 0.44043 0.37842 1.13091 0.86144 1.01810 0.91759 1.42109 1.32622 1.20119 0.49996 0.44038 0.37849 1.13227 0.85948 0.93769 0.89927 0.95275 1.13414 1.36853 0.13329 0.36703 0.46863 1.13227 0.85948 0.93770 0.89931 0.95273 1.13409 1.36853 0.13334 0.36703 0.46865 1.17432 0.81414 0.74854 0.58361 0.75542 0.89299 0.97684 0.00970 0.11958 0.20057 1.17432 0.81414 0.74854 0.58360 0.75542 0.89299 0.97686 0.00972 0.11959 0.20058 1.17432 0.81419 0.75173 0.56466 0.80969 0.84946 0.97417 0.00782 0.09979 0.18918 1.17432 0.81419 0.75174 0.56467 0.80969 0.84944 0.97419 0.00783 0.09979 0.18918 1.17437 0.81414 0.76417 0.55953 0.94879 0.88430 0.76373 0.12081 0.11911 0.07205 1.17437 0.81414 0.76416 0.55952 0.94878 0.88422 0.76382 0.12082 0.11908 0.07209 0.52058 0.28221 0.51969 0.27224 0.52062 0.28213 0.51968 0.27226 0.51911 0.29990 0.51880 0.27350 0.51914 0.29981 0.51880 0.27350 0.52074 0.29544 0.51851 0.27908 0.52075 0.29543 0.51852 0.27906 -0.0001 0.0010 -3.1169 3.1169 -56.4416 -58.4606 -60.3012 -16.4283 -0.0015 -0.0003 1.9595 -0.0595 -1.9001 -16.4283 -0.0015 -0.0003 0.0010 0.0007 6.5097 0.0015 0.0123 -57.5384 -0.0036 0.0004 1.4703 -9.0315 -3278.4008 -209.3209 -150.8643 -176.2156 -0.0126 36.5191 -0.0037 0.0089 -0.0002 -606.0159 -630.1249 -55.1351 0.0010 0.0059 5.9447 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142.0598064 AuxInfo=1/0/N:9,10,7,8,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:22FFOOCCCCCCHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s4;s1s7;s2s8;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.911534 0.000000 3.027007 6.465530 0.000000 6.465521 3.027011 3.665087 0.000000 4.296343 5.175546 1.466562 2.394458 0.000000 5.175532 4.296341 2.394458 1.466562 1.527196 0.000000 2.443362 7.528659 1.461444 4.824325 2.432913 3.733188 0.000000 7.528653 2.443362 4.824327 1.461445 3.733189 2.432914 6.113724 0.000000 1.462258 8.784825 2.415174 6.065866 3.747190 4.798085 1.517654 7.230096 0.000000 8.784819 1.462258 6.065867 2.415174 4.798084 3.747190 7.230095 1.517654 8.470142 0.000000 4.965558 5.431072 2.133428 2.620797 1.111460 2.175965 2.732899 4.011947 4.138150 4.896636 0.000000 4.365125 4.942775 2.131825 2.660126 1.110195 2.175360 2.697178 4.017574 4.060073 4.878686 1.803546 0.000000 5.431055 4.965548 2.620799 2.133428 2.175965 1.111460 4.011957 2.732886 4.896641 4.138145 2.535801 3.098499 0.000000 4.942754 4.365117 2.660127 2.131825 2.175360 1.110195 4.017564 2.697194 4.878681 4.060079 3.098499 2.504264 1.803546 0.000000 3.384265 7.830026 2.121743 5.045171 2.745384 4.119452 1.114888 6.392129 2.160270 7.414642 2.575167 3.130415 4.276923 4.651388 0.000000 2.577627 7.385452 2.129787 4.969460 2.668969 4.056313 1.111652 6.308207 2.163809 7.295408 3.054427 2.452556 4.591435 4.233786 1.803776 0.000000 7.830017 3.384264 5.045168 2.121742 4.119444 2.745389 6.392126 1.114887 7.414641 2.160270 4.276897 4.651390 2.575158 3.130444 6.589078 6.762975 0.000000 7.385449 2.577624 4.969467 2.129788 4.056322 2.668967 6.308212 1.111652 7.295414 2.163809 4.591434 4.233813 3.054400 2.452570 6.762982 6.450422 1.803777 0.000000 2.071292 9.675887 3.372292 6.957115 4.583346 5.764514 2.173025 8.188307 1.105639 9.370325 4.801851 4.824285 5.861426 5.921690 2.411981 2.610941 8.374176 8.314304 0.000000 2.077216 8.961230 2.534598 6.127277 3.970933 4.765495 2.170538 7.164766 1.104398 8.499090 4.338458 4.528947 4.620369 4.856973 2.639516 3.072235 7.191179 7.227833 1.820941 0.000000 9.675882 2.071292 6.957116 3.372291 5.764512 4.583347 8.188305 2.173026 9.370326 1.105639 5.861413 5.921696 4.801842 4.824299 8.374175 8.314298 2.411980 2.610943 10.299237 9.315834 0.000000 8.961218 2.077217 6.127271 2.534595 4.765487 3.970933 7.164757 2.170538 8.499083 1.104398 4.620357 4.856959 4.338464 4.528948 7.191174 7.227819 2.639518 3.072234 9.315827 8.569266 1.820941 0.000000 4.2788123 0.3025801 0.2988789 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= 120 120 120 120 120 MxSgAt= 22 MxSgA2= 22. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F 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= 3570 NPrTT= 18012 LenC2= 3176 LenP2D= 10820. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 5.42D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 120 120 120 120 120 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -585.122663029023 -585.155908598837 -0.033245569815 -585.229019834593 -0.073111235756 -585.233379448889 -0.004359614296 -585.235456891315 -0.002077442426 -585.235467865857 -0.000010974542 -585.235471582505 -0.000003716648 -585.235479051445 -0.000007468940 -585.235479114319 -0.000000062874 -585.235479122079 -0.000000007760 -585.235479128964 -0.000000006884 -585.235479129459 -0.000000000495 -585.235479129471 -0.000000000012 -585.235479129466 0.000000000005 -585.235479129 14 5.835583827991e+02 -2.473238158777e+03 7.570824313441e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31077835. IVT= 66210 IEndB= 66210 NGot= 939524096 MDV= 909422762 LenX= 909422762 LenY= 909406945 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.37199257e-05 3.99536731e-04 -1.22628294e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 9 9 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.008223327 0.037917101 0.059582178 -0.008209016 -0.037886924 0.059519117 0.001100136 0.029216864 -0.003452071 -0.001090257 -0.029175325 -0.003452642 -0.015071659 -0.007519808 0.000724147 0.015059874 0.007476092 0.000766307 0.011596146 -0.004761144 -0.001501835 -0.011569622 0.004680833 -0.001412247 -0.006614900 -0.023266660 -0.040612628 0.006614668 0.023270678 -0.040591178 -0.003538006 -0.006733567 -0.008490354 -0.003225836 -0.006273372 0.008201374 0.003541774 0.006772706 -0.008543585 0.003215730 0.006253023 0.008197237 0.001761200 -0.009981653 -0.008623955 0.001479738 -0.009320332 0.007957582 -0.001772482 0.010018760 -0.008665850 -0.001479285 0.009328432 0.007952556 0.005599404 -0.009370333 -0.003473840 -0.001119927 0.002478526 -0.010306321 -0.005616262 0.009368435 -0.003458622 0.001115256 -0.002492333 -0.010315369 0.059582178 0.016890630 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -585.257036294533 -585.257086911135 -0.000050616602 -585.257084858739 0.000002052396 -585.257088039517 -0.000003180778 -585.257088068226 -0.000000028709 -585.257088072311 -0.000000004085 -585.257088072463 -0.000000000152 -585.257088072491 -0.000000000028 -585.257088072 8 5.825849260309e+02 -2.441587659971e+03 7.420249332277e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31077835. IVT= 66210 IEndB= 66210 NGot= 939524096 MDV= 909422762 LenX= 909422762 LenY= 909406945 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= 7750 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 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 -24.238550 -24.238549 -18.771911 -18.771910 -9.975085 -9.975084 -9.958620 -9.958618 -9.948502 -9.948400 -1.057267 -1.057263 -0.947749 -0.939180 -0.723119 -0.698171 -0.651715 -0.570756 -0.556727 -0.551866 -0.472946 -0.454496 -0.448367 -0.443862 -0.424815 -0.419409 -0.404851 -0.399053 -0.386275 -0.384026 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2.529676 1.611382 1.748625 1.840542 1.802370 1.670029 1.454328 1.376606 1.238649 1.414965 1.601650 1.503373 1.740773 1.753898 1.841690 1.720698 1.649059 1.646807 1.901694 1.229617 2.691430 2.569013 2.829739 2.781907 2.440347 2.257786 2.082798 2.273497 2.059270 2.359181 2.198636 1.477575 1.523304 1.199525 1.391894 1.596936 1.453169 1.476244 1.240888 1.442460 1.512315 1.624746 1.283253 1.476917 1.462558 1.436232 1.528757 1.498514 1.706707 1.195967 0.989028 1.218306 1.495492 2.060484 2.058009 1.580617 1.539576 1.607769 2.123986 2.070136 1.298441 2.887175 1.722797 2.524505 1.709051 2.482291 2.021407 2.301170 2.472285 2.868414 3.010502 2.924900 2.878805 2.980161 2.819854 2.996253 3.001777 3.111965 3.009403 3.045669 3.005612 3.148805 2.729248 3.312022 2.914420 2.787204 2.690447 2.842023 2.970016 2.915209 2.650435 2.577953 2.938512 2.609005 2.862442 3.166680 2.999723 5.194119 5.037836 6.084850 6.087620 57.403154 57.407272 57.408335 57.377254 57.382182 57.381578 105.848665 105.846480 135.446093 135.445996 5.825849260309D+02 PT523.600S 2017-05-14T19:11:53.000+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 F F O O C C C C C C H H H H H H H H H H H H -0.195365 -0.195381 -0.253078 -0.253112 -0.275731 -0.275764 -0.235020 -0.235038 -0.221007 -0.221008 0.197211 0.208063 0.197253 0.208059 0.180990 0.207704 0.181051 0.207702 0.183818 0.202408 0.183824 0.202421 0.00000 -9.97508 -9.95862 -9.95862 -9.94850 -9.94840 -1.05727 -1.05726 -0.94775 -0.93918 -0.72312 -0.69817 -0.65172 -0.57076 -0.55673 -0.55187 -0.47295 -0.45450 -0.44837 -0.44386 -0.42481 -0.41941 -0.40485 -0.39905 -0.38627 -0.38403 -0.36782 -0.34726 -0.32853 -0.29506 -0.28530 -0.28178 -0.27979 -0.27353 -0.27352 -0.21823 -0.21111 0.01919 0.03391 0.03817 0.07142 0.08879 0.09124 0.09564 0.11021 0.11735 0.12773 0.14845 0.15263 0.16022 0.16747 0.17133 0.17726 0.18549 0.19228 0.19440 0.20986 0.22457 0.23427 0.26652 0.27505 0.29024 0.30500 0.30522 0.31805 0.31975 0.32575 0.32688 0.33384 0.36389 0.37294 0.42356 0.43195 0.44271 0.46482 0.47280 0.63597 0.74667 0.76267 0.78745 0.81437 0.82884 0.85148 0.85818 0.88925 0.91109 0.91855 0.92487 0.93589 0.94927 0.96205 0.98665 0.99156 1.00449 1.01521 1.05568 1.07855 1.09687 1.10163 1.13153 1.14369 1.14478 1.18946 1.19048 1.21230 1.30203 1.70192 1.75992 1.87116 1.87298 22.43044 22.44310 22.51069 22.54704 22.56713 22.61052 41.51352 41.52361 52.94820 52.94916 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 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 -24.23855 -24.23855 -18.77191 -18.77191 -9.97509 -9.97508 -9.95862 -9.95862 -9.94850 -9.94840 -1.05727 -1.05726 -0.94775 -0.93918 -0.72312 -0.69817 -0.65172 -0.57076 -0.55673 -0.55187 -0.47295 -0.45450 -0.44837 -0.44386 -0.42481 -0.41941 -0.40485 -0.39905 -0.38627 -0.38403 -0.36782 -0.34726 -0.32853 -0.29506 -0.28530 -0.28178 -0.27979 -0.27353 -0.27352 -0.21823 -0.21111 0.01919 0.03391 0.03817 0.07142 0.08879 0.09124 0.09564 0.11021 0.11735 0.12773 0.14845 0.15263 0.16022 0.16747 0.17133 0.17726 0.18549 0.19228 0.19440 0.20986 0.22457 0.23427 0.26652 0.27505 0.29024 0.30500 0.30522 0.31805 0.31975 0.32575 0.32688 0.33384 0.36389 0.37294 0.42356 0.43195 0.44271 0.46482 0.47280 0.63597 0.74667 0.76267 0.78745 0.81437 0.82884 0.85148 0.85818 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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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13100 0.86140 1.02048 0.93374 1.41013 1.38244 1.11539 0.51151 0.49274 0.38190 1.13100 0.86140 1.02048 0.93374 1.41013 1.38240 1.11543 0.51151 0.49272 0.38192 1.13239 0.85939 0.94393 0.91666 0.93658 1.11072 1.36422 0.16143 0.37971 0.47657 1.13239 0.85939 0.94393 0.91666 0.93658 1.11073 1.36421 0.16143 0.37971 0.47657 1.17441 0.81416 0.74770 0.60665 0.73286 0.88658 0.96789 0.01525 0.11382 0.20818 1.17441 0.81416 0.74770 0.60665 0.73286 0.88658 0.96789 0.01525 0.11382 0.20818 1.17440 0.81423 0.74996 0.58388 0.79027 0.84427 0.96378 0.00827 0.09850 0.19175 1.17440 0.81423 0.74996 0.58388 0.79027 0.84427 0.96378 0.00827 0.09850 0.19175 1.17451 0.81414 0.76251 0.59936 0.93529 0.93527 0.66812 0.12028 0.14662 0.05590 1.17451 0.81414 0.76251 0.59936 0.93529 0.93523 0.66817 0.12028 0.14660 0.05592 0.51322 0.28630 0.51294 0.27407 0.51322 0.28630 0.51294 0.27407 0.51047 0.30560 0.50938 0.27454 0.51047 0.30560 0.50938 0.27454 0.51357 0.29608 0.51001 0.27269 0.51357 0.29608 0.51001 0.27269 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 F F O O C C C C C C H H H H H H H H H H H H -0.240730 -0.240730 -0.281596 -0.281597 -0.267493 -0.267493 -0.219312 -0.219312 -0.212002 -0.212002 0.200480 0.212993 0.200479 0.212994 0.183931 0.216079 0.183931 0.216079 0.190346 0.217304 0.190346 0.217305 0.00000 -4.66656571e-06 1.56902188e-04 -1.57834822e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0004 -4.0118 4.0118 -60.7610 -56.5840 -62.5122 -14.4407 -0.0015 0.0006 -0.8086 3.3684 -2.5598 -14.4407 -0.0015 0.0006 -0.0023 -0.0028 -0.0449 0.0003 0.0071 -84.7804 -0.0012 -0.0010 0.0330 -6.5976 -3590.3384 -198.6946 -194.2429 -121.8966 -0.0066 66.3309 -0.0029 0.0134 0.0012 -605.9795 -705.0481 -59.4471 0.0090 0.0066 12.9168 0 -585.2570881 8.441E-9 3.519E-5 -0.6011711,2.5043238,-1.9031526,-10.7362876,-0.0011193,0.0004561 C01 [X(C6H12F2O2)] -0.0000047 0.0001569 -1.5783482 @ 0.000026058 0.000028808 0.000025230 -0.000026085 -0.000028873 0.000025291 0.000021518 0.000025897 -0.000021002 -0.000021636 -0.000025784 -0.000020899 -0.000047564 -0.000078610 0.000014793 0.000047556 0.000078625 0.000014805 0.000043593 0.000050771 0.000087717 -0.000043470 -0.000051066 0.000087756 -0.000077188 -0.000050297 -0.000044172 0.000077184 0.000050377 -0.000044255 -0.000000414 0.000016196 0.000004871 0.000011964 0.000016258 -0.000001187 0.000000405 -0.000016179 0.000004891 -0.000011955 -0.000016302 -0.000001172 0.000036744 -0.000002741 -0.000040224 -0.000023891 -0.000010998 -0.000034316 -0.000036738 0.000002906 -0.000040251 0.000023876 0.000011007 -0.000034297 -0.000003035 -0.000016010 0.000004722 0.000001129 -0.000001193 0.000003483 0.000003044 0.000015994 0.000004748 -0.000001095 0.000001214 0.000003468 142.0598064 AuxInfo=1/0/N:9,10,7,8,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:22FFOOCCCCCCHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s4;s1s7;s2s8;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000045574 EM64L-G09RevD.01 14-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C6H12F2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 142.0598064 0 1 AuxInfo=1/0/N:9,10,7,8,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:22FFOOCCCCCCHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s4;s1s7;s2s8;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22393.inp" -scrdir="/scratch/" chk=000045574-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 000045574 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 19 19 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 15.9949146 15.9949146 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 1 1 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 (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| 0.000106 0.000034 0.014031 0.005380 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.465304e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 531.7207158683 124 288 124 41 41 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142.0598064 AuxInfo=1/0/N:9,10,7,8,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:22FFOOCCCCCCHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s4;s1s7;s2s8;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.911535 0.000000 3.027007 6.465530 0.000000 6.465522 3.027011 3.665088 0.000000 4.296344 5.175546 1.466563 2.394457 0.000000 5.175533 4.296342 2.394459 1.466562 1.527196 0.000000 2.443362 7.528660 1.461444 4.824325 2.432913 3.733188 0.000000 7.528653 2.443362 4.824327 1.461444 3.733189 2.432914 6.113724 0.000000 1.462258 8.784825 2.415174 6.065865 3.747190 4.798084 1.517654 7.230096 0.000000 8.784819 1.462258 6.065867 2.415174 4.798084 3.747190 7.230094 1.517654 8.470141 0.000000 4.965559 5.431071 2.133428 2.620797 1.111459 2.175964 2.732899 4.011947 4.138150 4.896635 0.000000 4.365125 4.942775 2.131825 2.660126 1.110195 2.175359 2.697179 4.017573 4.060073 4.878685 1.803545 0.000000 5.431056 4.965549 2.620800 2.133427 2.175965 1.111461 4.011957 2.732885 4.896641 4.138144 2.535801 3.098499 0.000000 4.942755 4.365117 2.660128 2.131825 2.175360 1.110195 4.017565 2.697193 4.878681 4.060078 3.098498 2.504263 1.803546 0.000000 3.384265 7.830026 2.121743 5.045171 2.745385 4.119452 1.114887 6.392129 2.160270 7.414642 2.575167 3.130415 4.276924 4.651389 0.000000 2.577627 7.385452 2.129787 4.969459 2.668969 4.056312 1.111652 6.308207 2.163809 7.295408 3.054427 2.452556 4.591435 4.233786 1.803776 0.000000 7.830017 3.384265 5.045169 2.121742 4.119444 2.745389 6.392125 1.114888 7.414640 2.160270 4.276896 4.651389 2.575157 3.130444 6.589078 6.762974 0.000000 7.385449 2.577624 4.969467 2.129788 4.056321 2.668967 6.308212 1.111652 7.295414 2.163809 4.591433 4.233812 3.054399 2.452569 6.762982 6.450422 1.803778 0.000000 2.071292 9.675887 3.372291 6.957115 4.583346 5.764514 2.173025 8.188306 1.105639 9.370325 4.801851 4.824285 5.861426 5.921690 2.411981 2.610940 8.374175 8.314304 0.000000 2.077216 8.961231 2.534598 6.127276 3.970933 4.765495 2.170538 7.164765 1.104398 8.499089 4.338459 4.528947 4.620369 4.856973 2.639517 3.072234 7.191179 7.227833 1.820941 0.000000 9.675883 2.071292 6.957116 3.372292 5.764512 4.583348 8.188305 2.173026 9.370325 1.105639 5.861412 5.921695 4.801842 4.824299 8.374175 8.314298 2.411981 2.610944 10.299237 9.315834 0.000000 8.961219 2.077217 6.127272 2.534596 4.765486 3.970933 7.164758 2.170538 8.499083 1.104398 4.620358 4.856959 4.338463 4.528947 7.191174 7.227819 2.639518 3.072234 9.315827 8.569267 1.820941 0.000000 C6H12F2O2 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 0 142.0598064 AuxInfo=1/0/N:9,10,7,8,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:22FFOOCCCCCCHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s4;s1s7;s2s8;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 4.2788120 0.3025801 0.2988789 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= 3570 NPrTT= 18012 LenC2= 3176 LenP2D= 10820. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 5.42D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 120 120 120 120 120 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -585.154248416976 -585.180460772977 -0.026212356001 -585.249491123422 -0.069030350444 -585.254593833540 -0.005102710118 -585.257177508585 -0.002583675046 -585.257185436136 -0.000007927550 -585.257189439836 -0.000004003700 -585.257087742960 0.000101696876 -585.257087786774 -0.000000043814 -585.257087796950 -0.000000010175 -585.257087803720 -0.000000006770 -585.257087804345 -0.000000000626 -585.257087804360 -0.000000000014 -585.257087804350 0.000000000009 -585.257087804 14 5.825849172226e+02 -2.441587637303e+03 7.420249164079e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31078043. IVT= 66418 IEndB= 66418 NGot= 939524096 MDV= 909422554 LenX= 909422554 LenY= 909406737 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31063623. 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 4.93D-15 1.45D-09 XBig12= 6.37D+01 2.92D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 4.93D-15 1.45D-09 XBig12= 9.08D+00 7.26D-01. 66 vectors produced by pass 2 Test12= 4.93D-15 1.45D-09 XBig12= 6.90D-02 3.69D-02. 66 vectors produced by pass 3 Test12= 4.93D-15 1.45D-09 XBig12= 1.60D-05 5.73D-04. 33 vectors produced by pass 4 Test12= 4.93D-15 1.45D-09 XBig12= 9.33D-10 3.67D-06. 3 vectors produced by pass 5 Test12= 4.93D-15 1.45D-09 XBig12= 6.03D-14 3.55D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 300 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 74.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 97.080 0.000 62.670 1.945 0.000 63.872 116.035 0.000 102.448 0.433 0.000 102.600 (Enter /mnt/data/applications/G09/g09/l716.exe) PT476.100S 2017-05-14T19:14:08.000+02:00 -24.23855 -24.23855 -18.77191 -18.77191 -9.97509 -9.97508 -9.95862 -9.95862 -9.94850 -9.94840 -1.05727 -1.05726 -0.94775 -0.93918 -0.72312 -0.69817 -0.65172 -0.57076 -0.55673 -0.55187 -0.47295 -0.45450 -0.44837 -0.44386 -0.42482 -0.41941 -0.40485 -0.39905 -0.38627 -0.38403 -0.36782 -0.34726 -0.32853 -0.29506 -0.28530 -0.28178 -0.27979 -0.27353 -0.27352 -0.21823 -0.21111 0.01919 0.03391 0.03817 0.07142 0.08879 0.09124 0.09564 0.11021 0.11735 0.12773 0.14845 0.15263 0.16022 0.16747 0.17133 0.17726 0.18549 0.19228 0.19439 0.20986 0.22457 0.23427 0.26652 0.27505 0.29024 0.30500 0.30522 0.31805 0.31975 0.32575 0.32688 0.33384 0.36388 0.37294 0.42355 0.43195 0.44271 0.46482 0.47281 0.63597 0.74668 0.76268 0.78745 0.81437 0.82884 0.85149 0.85819 0.88925 0.91109 0.91855 0.92487 0.93589 0.94927 0.96205 0.98664 0.99156 1.00449 1.01521 1.05568 1.07855 1.09687 1.10163 1.13153 1.14369 1.14478 1.18946 1.19048 1.21230 1.30203 1.70192 1.75992 1.87116 1.87298 22.43044 22.44310 22.51069 22.54704 22.56713 22.61052 41.51352 41.52361 52.94820 52.94916 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 F F O O C C C C C C H H H H H H H H H H H H -0.240725 -0.240725 -0.281600 -0.281601 -0.267484 -0.267484 -0.219311 -0.219311 -0.212000 -0.212000 0.200478 0.212990 0.200476 0.212992 0.183929 0.216076 0.183930 0.216075 0.190346 0.217302 0.190346 0.217302 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 F F O O C C C C C C -0.240725 -0.240725 -0.281600 -0.281601 0.145984 0.145984 0.180693 0.180694 0.195648 0.195649 0.00000 -2.10929516e-06 -1.57836282e+00 4.09430581e-05 9.70804316e+01 -1.65634834e-05 6.26698467e+01 1.94463059e+00 6.48957986e-05 6.38719228e+01 -20.9481 -5.8524 -4.8978 -0.0011 -0.0011 -0.0008 20.5798 37.2900 52.6314 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.5075 37.2876 52.3357 75.5495 91.6331 101.8097 147.6200 153.8760 197.8011 264.0691 301.7106 386.9461 393.0702 509.3783 517.4990 811.7651 830.6916 842.5820 844.9901 864.5460 1000.9922 1012.6605 1016.2148 1017.5003 1063.9267 1083.9246 1103.0000 1105.0266 1116.7469 1123.1258 1168.5039 1189.7900 1192.7232 1244.3765 1245.8655 1255.7117 1309.8277 1351.2309 1370.4409 1376.6111 1396.1078 1421.3153 1447.0144 1447.1391 1453.7935 1455.3364 1484.1050 1492.6982 2919.0778 2919.7088 2942.8490 2947.1173 2980.9872 2981.4836 2989.2856 3019.1078 3019.3846 3019.5631 3093.2234 3093.2480 5.8617 4.1226 5.0847 2.5686 2.7890 4.4500 4.1908 4.2298 2.5436 3.7146 2.6113 3.6527 3.1162 2.7824 2.8306 3.1566 1.2921 2.1702 2.9591 2.5819 2.9795 4.5199 2.5770 2.6689 2.6228 2.5757 3.6840 2.5050 1.8162 2.3540 1.1135 1.1053 1.1307 1.1026 1.1131 1.1497 1.2027 1.2823 1.2369 1.2907 1.4810 1.5341 1.0907 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