Gaussian 09 GINC-KIMIK2069 CBGUSER 000137758 EM64L-G09RevD.01 11-Jul-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 168.06059999999997 0 1 AuxInfo=1/0/N:9,10,7,8,12,11,3,4,6,5,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,9.1,10.1/rA:18OOOOO1O1CCCCC3C3HHHHHH/rB:;;;;;s1;s2s7;s3s7;s4s8;s1s5s10;s2s6s9;s7;s8;s9;s10;s3;s4;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17977.inp" -scrdir="/scratch/" chk=000137758.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000137758 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 9 9 10 10 7 11 8 12 9 17 10 18 11 12 8 9 13 10 14 12 15 11 16 1.4345 1.3655 1.4348 1.3661 1.4109 0.9725 1.4106 0.9726 1.2215 1.2216 1.5039 1.5096 1.0946 1.5087 1.0948 1.5024 1.0943 1.5021 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 7 8 9 10 1 1 1 8 8 9 2 2 2 7 7 10 3 3 3 7 7 12 4 4 4 8 8 11 1 1 5 2 2 6 1 2 3 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 11 12 17 18 8 9 13 9 13 13 7 10 14 10 14 14 7 12 15 12 15 15 8 11 16 11 16 16 5 10 10 6 9 9 110.2176 110.2048 107.6029 107.5712 105.2619 110.0362 108.7597 104.3357 113.6789 114.3387 105.3722 110.1203 108.6452 104.4385 113.5363 114.3215 112.2547 107.9746 110.6174 103.3064 112.0325 110.347 110.8275 107.8843 111.2117 103.0608 112.5638 110.9175 124.4891 110.0713 125.4224 124.4954 109.9602 125.5299 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 11 11 11 7 7 12 12 12 8 8 17 17 17 18 18 18 1 1 1 9 9 9 13 13 13 1 1 1 8 8 8 13 13 13 2 2 2 7 7 7 14 14 14 3 3 7 7 15 15 4 4 8 8 16 16 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 7 7 7 11 11 8 8 8 12 12 9 9 9 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 8 9 13 5 10 7 10 14 6 9 7 12 15 8 11 16 2 10 14 2 10 14 2 10 14 3 12 15 3 12 15 3 12 15 4 11 16 4 11 16 4 11 16 2 6 2 6 2 6 1 5 1 5 1 5 -20.1505 -132.0325 102.012 -173.2368 5.3247 -20.5988 -132.6922 101.3965 -172.5039 6.1735 178.6025 -68.1813 52.6571 179.1243 -68.7391 53.1079 -89.5313 26.5201 151.6916 26.3358 142.3871 -92.4414 151.5442 -92.4045 32.767 -153.652 90.2817 -28.4794 93.8659 -22.2004 -140.9615 -30.9228 -146.9891 94.2498 -154.944 89.8711 -29.6854 92.3595 -22.8255 -142.3819 -32.313 -147.498 92.9456 -108.4085 70.252 10.661 -170.6784 130.5845 -50.755 -105.7208 72.8243 11.5624 -169.8925 132.2504 -49.2045 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 108 108 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 18 18 18 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= 18798 LenC2= 3377 LenP2D= 12299. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 3.02D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00110 0.00582 0.00996 0.01223 0.01548 0.02459 0.02596 0.03560 0.03924 0.04696 0.05086 0.05798 0.05973 0.06869 0.06930 0.07109 0.07503 0.08097 0.08863 0.09830 0.13689 0.14253 0.16011 0.17794 0.18497 0.20741 0.21640 0.22186 0.24969 0.26176 0.28980 0.30087 0.30902 0.33520 0.34259 0.34276 0.34351 0.34398 0.35595 0.38782 0.44088 0.45265 0.48819 0.49233 0.52858 0.57262 0.94715 0.97690 RFO step: Lambda=-1.60037768D-07. 1 2 3 0.00223289 0.00000287 0.00000000 0.00000192 0.00000069 0.00000069 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 2.81515 2.67527 2.81533 2.67515 2.76932 1.87434 2.76942 1.87435 2.33852 2.33853 2.94231 2.88880 2.07622 2.88861 2.07624 2.92620 2.08764 2.92640 2.08761 1.93311 1.93298 1.90943 1.90939 1.84228 1.90776 1.89843 1.84445 2.00100 1.96450 1.84232 1.90788 1.89829 1.84448 2.00041 1.96502 1.86443 1.91550 1.96305 1.82634 1.95842 1.93013 1.86402 1.91502 1.96326 1.82602 1.95883 1.93064 2.14130 1.90944 2.23144 2.14141 1.90964 2.23119 -0.21974 -2.19634 1.93563 -3.08653 0.01044 -0.22161 -2.19832 1.93301 -3.08446 0.01356 -3.03029 -1.05979 1.09680 -3.03088 -1.06119 1.09586 -1.68013 0.34042 2.51461 0.34024 2.36079 -1.74820 2.51412 -1.74851 0.42568 -2.60449 1.64798 -0.44554 1.70351 -0.32720 -2.42072 -0.49298 -2.52369 1.66598 -2.60712 1.64623 -0.44793 1.70076 -0.32908 -2.42324 -0.49535 -2.52519 1.66384 -1.79188 1.30328 0.20317 -2.98485 2.31553 -0.87249 -1.78796 1.30608 0.20625 -2.98290 2.31917 -0.86998 0.00006 0.00004 0.00006 0.00004 -0.00012 -0.00005 -0.00010 -0.00005 -0.00007 -0.00007 -0.00013 -0.00003 0.00001 -0.00004 0.00001 -0.00007 0.00001 -0.00007 0.00001 -0.00005 -0.00005 -0.00002 -0.00002 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00002 -0.00002 0.00002 -0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00003 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00044 0.00006 0.00041 0.00006 -0.00031 -0.00003 -0.00021 -0.00002 -0.00010 -0.00011 -0.00014 -0.00027 0.00000 -0.00029 0.00000 0.00016 0.00006 0.00013 0.00005 -0.00022 -0.00022 0.00013 0.00010 0.00013 -0.00004 -0.00037 0.00033 -0.00003 0.00000 0.00014 -0.00006 -0.00035 0.00033 -0.00007 0.00003 0.00049 0.00031 0.00005 0.00008 -0.00032 -0.00056 0.00042 0.00023 0.00002 0.00009 -0.00026 -0.00046 -0.00004 0.00020 -0.00015 -0.00005 0.00021 -0.00017 0.00053 0.00010 0.00036 0.00027 0.00039 0.00040 -0.00003 0.00020 0.00075 0.00058 -0.00049 0.00000 -0.00046 -0.00047 -0.00004 -0.00045 -0.00131 -0.00117 -0.00093 -0.00115 -0.00101 -0.00077 -0.00092 -0.00078 -0.00054 0.00238 0.00177 0.00258 0.00209 0.00148 0.00228 0.00189 0.00128 0.00208 0.00216 0.00168 0.00232 0.00186 0.00138 0.00202 0.00170 0.00121 0.00185 -0.00207 -0.00225 -0.00133 -0.00151 -0.00196 -0.00214 -0.00178 -0.00165 -0.00114 -0.00102 -0.00165 -0.00152 0.00002 0.00002 0.00003 0.00002 -0.00017 -0.00005 -0.00016 -0.00005 0.00004 0.00004 -0.00023 0.00016 0.00003 0.00016 0.00003 -0.00020 0.00003 -0.00020 0.00003 0.00014 0.00015 -0.00018 -0.00017 0.00001 0.00002 -0.00006 0.00013 -0.00001 -0.00007 0.00000 0.00004 -0.00006 0.00012 -0.00001 -0.00008 0.00017 -0.00003 -0.00010 0.00012 -0.00016 0.00002 0.00013 -0.00005 -0.00008 0.00011 -0.00013 0.00004 0.00010 -0.00007 -0.00003 0.00010 -0.00006 -0.00003 0.00049 0.00032 0.00044 0.00001 -0.00002 0.00039 0.00024 0.00035 0.00003 0.00014 -0.00009 0.00012 0.00005 -0.00021 -0.00003 -0.00008 -0.00088 -0.00079 -0.00080 -0.00080 -0.00070 -0.00071 -0.00080 -0.00071 -0.00072 0.00100 0.00091 0.00090 0.00092 0.00082 0.00081 0.00089 0.00079 0.00078 0.00085 0.00080 0.00075 0.00078 0.00072 0.00068 0.00075 0.00069 0.00065 -0.00089 -0.00076 -0.00064 -0.00052 -0.00076 -0.00063 -0.00066 -0.00069 -0.00048 -0.00051 -0.00055 -0.00058 0.00046 0.00009 0.00044 0.00008 -0.00048 -0.00007 -0.00037 -0.00006 -0.00006 -0.00007 -0.00037 -0.00010 0.00002 -0.00013 0.00003 -0.00003 0.00010 -0.00007 0.00007 -0.00007 -0.00007 -0.00005 -0.00007 0.00014 -0.00003 -0.00043 0.00047 -0.00005 -0.00007 0.00014 -0.00002 -0.00041 0.00045 -0.00008 -0.00005 0.00066 0.00028 -0.00005 0.00021 -0.00048 -0.00055 0.00055 0.00018 -0.00006 0.00020 -0.00039 -0.00042 0.00005 0.00013 -0.00018 0.00005 0.00015 -0.00020 0.00102 0.00042 0.00080 0.00028 0.00036 0.00079 0.00021 0.00055 0.00078 0.00072 -0.00059 0.00013 -0.00041 -0.00068 -0.00007 -0.00053 -0.00219 -0.00195 -0.00172 -0.00195 -0.00172 -0.00149 -0.00172 -0.00149 -0.00126 0.00339 0.00268 0.00347 0.00301 0.00230 0.00309 0.00278 0.00207 0.00286 0.00301 0.00248 0.00307 0.00264 0.00210 0.00270 0.00244 0.00190 0.00250 -0.00296 -0.00302 -0.00197 -0.00202 -0.00272 -0.00277 -0.00244 -0.00235 -0.00162 -0.00153 -0.00220 -0.00210 2.81561 2.67536 2.81577 2.67523 2.76885 1.87426 2.76904 1.87428 2.33846 2.33846 2.94193 2.88869 2.07624 2.88848 2.07627 2.92617 2.08773 2.92633 2.08769 1.93304 1.93291 1.90939 1.90932 1.84242 1.90773 1.89801 1.84492 2.00095 1.96442 1.84246 1.90786 1.89788 1.84494 2.00034 1.96497 1.86509 1.91578 1.96300 1.82655 1.95794 1.92958 1.86457 1.91520 1.96320 1.82623 1.95844 1.93022 2.14135 1.90958 2.23126 2.14146 1.90978 2.23099 -0.21872 -2.19592 1.93643 -3.08625 0.01081 -0.22082 -2.19811 1.93356 -3.08369 0.01429 -3.03088 -1.05966 1.09640 -3.03155 -1.06126 1.09533 -1.68232 0.33846 2.51288 0.33829 2.35908 -1.74969 2.51240 -1.75000 0.42442 -2.60110 1.65067 -0.44206 1.70652 -0.32490 -2.41763 -0.49020 -2.52162 1.66884 -2.60410 1.64871 -0.44486 1.70340 -0.32697 -2.42054 -0.49291 -2.52328 1.66634 -1.79485 1.30027 0.20120 -2.98687 2.31281 -0.87526 -1.79040 1.30373 0.20462 -2.98443 2.31697 -0.87208 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000127 0.000030 0.006254 0.002233 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.323101e-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 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 9 9 10 10 7 11 8 12 9 17 10 18 11 12 8 9 13 10 14 12 15 11 16 1.4897 1.4157 1.4898 1.4156 1.4655 0.9919 1.4655 0.9919 1.2375 1.2375 1.557 1.5287 1.0987 1.5286 1.0987 1.5485 1.1047 1.5486 1.1047 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 7 8 9 10 1 1 1 8 8 9 2 2 2 7 7 10 3 3 3 7 7 12 4 4 4 8 8 11 1 1 5 2 2 6 1 2 3 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 11 12 17 18 8 9 13 9 13 13 7 10 14 10 14 14 7 12 15 12 15 15 8 11 16 11 16 16 5 10 10 6 9 9 110.7593 110.7516 109.4025 109.3998 105.5549 109.3064 108.7722 105.6794 114.6488 112.5574 105.5574 109.3135 108.7642 105.6811 114.6153 112.5875 106.8241 109.7499 112.4747 104.6416 112.2094 110.588 106.8007 109.7224 112.4864 104.6235 112.2327 110.6175 122.6873 109.4031 127.8522 122.6935 109.4142 127.8377 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 11 11 11 7 7 12 12 12 8 8 17 17 17 18 18 18 1 1 1 9 9 9 13 13 13 1 1 1 8 8 8 13 13 13 2 2 2 7 7 7 14 14 14 3 3 7 7 15 15 4 4 8 8 16 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 7 7 7 11 11 8 8 8 12 12 9 9 9 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 8 9 13 5 10 7 10 14 6 9 7 12 15 8 11 16 2 10 14 2 10 14 2 10 14 3 12 15 3 12 15 3 12 15 4 11 16 4 11 16 4 11 16 2 6 2 6 2 6 1 5 1 5 1 -12.5903 -125.8412 110.9034 -176.8454 0.5984 -12.6972 -125.9546 110.7533 -176.7268 0.7771 -173.6228 -60.7216 62.8422 -173.6564 -60.8016 62.7883 -96.2646 19.5044 144.0763 19.4945 135.2635 -100.1646 144.0486 -100.1825 24.3894 -149.2262 94.4225 -25.5273 97.604 -18.7473 -138.6971 -28.2455 -144.5968 95.4534 -149.3767 94.322 -25.6645 97.4465 -18.8548 -138.8413 -28.3814 -144.6827 95.3308 -102.6674 74.6726 11.6409 -171.0191 132.6699 -49.9901 -102.4425 74.8327 11.8172 -170.9076 132.8788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 168.06059999999997 AuxInfo=1/0/N:9,10,7,8,12,11,3,4,6,5,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,9.1,10.1/rA:18OOOOO1O1CCCCC3C3HHHHHH/rB:;;;;;s1;s2s7;s3s7;s4s8;s1s5s10;s2s6s9;s7;s8;s9;s10;s3;s4;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.985594 0.000000 3.619937 3.212271 0.000000 3.187326 3.611166 5.246632 0.000000 2.290315 4.127898 5.812149 2.998440 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6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13233 0.85928 0.95316 0.87401 1.07101 1.22172 1.15845 0.22258 0.35844 0.32505 1.13233 0.85928 0.95302 0.87467 1.06986 1.22035 1.16060 0.22141 0.35888 0.32707 1.13227 0.85951 0.94332 0.90566 0.99334 1.36156 1.11588 0.20435 0.52425 0.38469 1.13227 0.85950 0.94368 0.90606 0.99738 1.36203 1.11088 0.20666 0.52153 0.38402 1.13251 0.85915 0.98012 0.83894 1.07423 1.27546 1.03652 0.26771 0.41941 0.29777 1.13251 0.85915 0.98013 0.83912 1.07504 1.28276 1.02831 0.26657 0.41777 0.30065 1.17429 0.81398 0.74981 0.54020 0.84962 0.90094 0.86733 0.01743 0.07348 0.14580 1.17429 0.81397 0.75005 0.54058 0.84965 0.88727 0.88041 0.01699 0.06138 0.15879 1.17425 0.81407 0.74832 0.55211 0.84351 0.95009 0.83874 0.04969 0.18490 0.08484 1.17425 0.81407 0.74889 0.55340 0.84580 0.95779 0.82842 0.05437 0.20080 0.06681 1.17453 0.81392 0.80913 0.20447 0.81652 0.86195 0.81137 0.08471 0.12555 0.11385 1.17453 0.81392 0.80927 0.20421 0.81706 0.87184 0.80009 0.08531 0.12636 0.11421 0.51240 0.17694 0.51255 0.17659 0.51475 0.19949 0.51486 0.19734 0.48858 0.13354 0.48881 0.13378 -0.0690 -0.0780 2.4214 2.4236 -68.4781 -69.8339 -76.1160 -12.8121 -0.7852 0.3393 2.9979 1.6421 -4.6400 -12.8121 -0.7852 0.3393 -0.8725 -0.0508 -8.3475 -1.1830 -1.2521 28.9409 1.0216 0.5251 1.6010 15.5575 -1302.6892 -392.7077 -372.6547 -119.7178 -8.3086 -2.9622 0.2857 0.4188 -0.1851 -293.3049 -371.4335 -128.4653 3.9369 -0.7239 6.9727 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.06059999999997 AuxInfo=1/0/N:9,10,7,8,12,11,3,4,6,5,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,9.1,10.1/rA:18OOOOO1O1CCCCC3C3HHHHHH/rB:;;;;;s1;s2s7;s3s7;s4s8;s1s5s10;s2s6s9;s7;s8;s9;s10;s3;s4;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.181205 0.000000 3.648713 3.288454 0.000000 3.285933 3.649313 5.342559 0.000000 2.329770 4.296769 5.876968 3.163312 0.000000 4.298729 2.329784 3.162362 5.877552 5.750247 0.000000 1.489713 2.426531 2.404426 3.223627 3.570029 3.640866 0.000000 2.426417 1.489808 3.225753 2.404020 3.640526 3.569969 1.557003 0.000000 2.462105 2.420546 1.465463 4.615764 4.595776 2.506019 1.528685 2.459194 0.000000 2.420521 2.462210 4.617264 1.465512 2.506265 4.597118 2.459144 1.528587 3.617933 0.000000 1.415692 3.218486 4.730915 2.465271 1.237494 4.813035 2.391328 2.435146 3.507843 1.548583 0.000000 3.219759 1.415627 2.465560 4.730907 4.812408 1.237498 2.435438 2.391244 1.548478 3.508652 3.762540 0.000000 2.116548 3.347922 2.475259 3.403152 4.156576 4.527607 1.098687 2.249055 2.198310 3.095093 3.052287 3.351874 0.000000 3.347694 2.116539 3.405211 2.475853 4.528271 4.154949 2.248660 1.098700 3.094651 2.198604 3.352278 3.051027 2.508587 0.000000 2.524931 3.243430 2.146106 5.304397 4.624343 2.827335 2.198637 3.346603 1.104730 4.237213 3.729966 2.195746 2.806943 4.111605 0.000000 3.244832 2.526045 5.307141 2.146282 2.827432 4.627775 3.347491 2.198830 4.238579 1.104718 2.196204 3.732481 4.112456 2.806718 4.829705 0.000000 4.416673 3.724552 0.991856 6.226282 6.612974 2.949266 3.277687 3.988261 2.024127 5.396721 5.499416 2.653250 3.454918 4.181025 2.441673 5.973755 0.000000 3.722608 4.417155 6.226392 0.991861 2.950996 6.614164 3.986698 3.277368 5.395587 2.024142 2.653435 5.499830 4.179632 3.455398 5.971257 2.441517 7.110571 0.000000 1.6861246 0.6526512 0.6380482 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= 129 129 129 129 130 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 18798 LenC2= 3368 LenP2D= 12217. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 3.18D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 129 129 129 129 129 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -682.488113488637 -682.547429556856 -0.059316068219 -682.633465905853 -0.086036348997 -682.035966832988 0.597499072866 -682.695350891285 -0.659384058297 -682.745729792002 -0.050378900718 -682.750246209773 -0.004516417770 -682.750408711876 -0.000162502103 -682.750416137183 -0.000007425306 -682.750346451871 0.000069685312 -682.750345609245 0.000000842626 -682.750346677942 -0.000001068697 -682.750346689518 -0.000000011577 -682.750346692311 -0.000000002793 -682.750346692847 -0.000000000536 -682.750346692856 -0.000000000009 -682.750346692856 0.000000000000 -682.750346693 17 6.811223668032e+02 -3.127100573553e+03 1.001237372944e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779725. IVT= 72442 IEndB= 72442 NGot= 402653184 MDV= 364049712 LenX= 364049712 LenY= 364031847 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.71343394e-02 -3.06983445e-02 9.52654413e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 0.003780018 -0.033141651 -0.015864582 -0.003510322 0.033868462 -0.013813123 0.002794974 -0.003733091 0.034042330 -0.004530572 0.001254275 0.033377941 -0.023765517 -0.010318521 -0.018570875 0.023525532 0.011225190 -0.017239442 0.015701030 -0.016567816 0.028072684 -0.013974112 0.015644466 0.028337154 -0.009534960 -0.016799847 -0.015762163 0.011964043 0.016550725 -0.012432880 -0.006578149 0.009498688 -0.010818609 0.005407976 -0.007753153 -0.010592981 0.002507366 -0.002054908 0.003838427 -0.002814649 0.001869241 0.003947055 -0.003578439 -0.005137836 -0.007621157 0.002928555 0.005670488 -0.006982684 0.017360858 -0.000504615 -0.001398652 -0.017683634 0.000429902 -0.000518443 0.034042330 0.014955118 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -682.770479382374 -682.770520936551 -0.000041554177 -682.770519683416 0.000001253135 -682.770521397962 -0.000001714546 -682.770521465365 -0.000000067403 -682.770521486770 -0.000000021405 -682.770521487506 -0.000000000735 -682.770521487537 -0.000000000031 -682.770521487533 0.000000000004 -682.770521487541 -0.000000000008 -682.770521488 10 6.799793042440e+02 -3.086386035532e+03 9.818157127741e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779725. IVT= 72442 IEndB= 72442 NGot= 402653184 MDV= 364049712 LenX= 364049712 LenY= 364031847 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.842611 -18.842570 -18.810076 -18.810018 -18.797682 -18.797667 -10.060307 -10.060296 -10.010071 -10.009997 -10.008970 -10.008924 -1.052451 -1.036803 -0.984156 -0.980555 -0.976060 -0.971778 -0.765161 -0.746812 -0.660482 -0.602672 -0.573453 -0.554635 -0.543506 -0.488622 -0.477500 -0.473669 -0.469153 -0.446471 -0.413301 -0.406872 -0.401145 -0.389465 -0.387186 -0.362784 -0.350846 -0.335137 -0.324508 -0.295662 -0.291092 -0.281703 -0.281000 -0.254937 -0.245572 -0.095656 -0.090539 -0.015033 0.004635 0.035262 0.043806 0.069470 0.077053 0.082142 0.091252 0.105881 0.114638 0.124245 0.148556 0.152480 0.178513 0.181298 0.209717 0.222191 0.239898 0.246677 0.264873 0.292613 0.300975 0.321355 0.328780 0.331992 0.334772 0.341070 0.355671 0.366456 0.366644 0.412897 0.415747 0.426463 0.446214 0.458495 0.483730 0.498763 0.526854 0.606139 0.613382 0.645353 0.654774 0.700226 0.706195 0.729028 0.731644 0.759594 0.781218 0.791940 0.815708 0.824590 0.838998 0.857160 0.874961 0.881839 0.908900 0.948889 0.969533 0.972564 1.015449 1.018716 1.058628 1.127985 1.153416 1.187204 1.222162 1.369546 1.582921 1.613770 1.660251 1.679687 1.735967 1.759496 22.305975 22.372352 22.451450 22.489201 22.562513 22.593293 41.446392 41.453730 41.476320 41.477271 41.503893 41.522774 29.115507 29.115510 29.118345 29.118348 29.116855 29.116855 15.956016 15.956484 15.957981 15.956003 15.957656 15.957657 2.348010 2.537599 2.695220 2.583053 2.592495 2.769696 1.950995 1.761647 1.916573 1.792456 1.656374 1.870483 1.565456 1.354543 1.541677 1.996052 1.620919 1.547927 2.307386 1.923058 2.335088 1.741325 1.843226 2.194850 2.322423 2.267716 2.208497 2.385542 2.465824 2.289542 2.300964 2.406448 2.453372 2.320502 2.407568 1.920822 2.309557 1.869920 1.845501 2.010411 2.223678 1.690058 2.193479 2.239649 1.701265 1.790227 1.552778 1.690499 2.323450 1.762810 1.857838 1.903394 1.495201 2.691186 2.268480 2.358054 1.849911 1.856078 1.550677 2.054011 1.903743 1.900173 1.858393 1.978414 2.196071 1.691024 1.811288 1.812323 1.999547 1.989365 2.771059 3.267173 2.862329 2.431240 2.485690 2.205956 2.392989 2.563085 2.592388 2.722995 2.610879 2.716841 2.635131 2.672426 2.815559 2.729729 3.109425 3.125315 2.896340 2.633780 2.733991 2.862344 2.910724 2.837633 2.997689 2.976085 3.019984 2.761825 2.843551 2.821691 3.131363 3.174798 4.928661 4.949446 5.096661 5.032125 5.357496 5.181105 57.413880 57.407370 57.410411 57.400615 57.387314 57.371359 105.853029 105.849955 105.846552 105.845582 105.840770 105.841555 6.799793042440D+02 PT882.900S 2017-07-11T21:00:52.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O O O C C C C C C H H H H H H -0.176037 -0.177471 -0.424820 -0.424022 -0.181828 -0.182020 -0.132894 -0.133372 -0.240516 -0.244600 0.184013 0.183195 0.310655 0.310856 0.285758 0.287805 0.377888 0.377411 0.00000 -18.79767 -10.06031 -10.06030 -10.01007 -10.01000 -10.00897 -10.00892 -1.05245 -1.03680 -0.98416 -0.98056 -0.97606 -0.97178 -0.76516 -0.74681 -0.66048 -0.60267 -0.57345 -0.55464 -0.54351 -0.48862 -0.47750 -0.47367 -0.46915 -0.44647 -0.41330 -0.40687 -0.40115 -0.38946 -0.38719 -0.36278 -0.35085 -0.33514 -0.32451 -0.29566 -0.29109 -0.28170 -0.28100 -0.25494 -0.24557 -0.09566 -0.09054 -0.01503 0.00463 0.03526 0.04381 0.06947 0.07705 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5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13247 0.85918 0.95939 0.89838 1.05846 1.18558 1.15200 0.25672 0.36717 0.35101 1.13247 0.85918 0.95939 0.89841 1.05948 1.18336 1.15319 0.25778 0.36729 0.34990 1.13237 0.85944 0.94769 0.92329 0.98877 1.35418 1.08827 0.22245 0.53350 0.39483 1.13237 0.85944 0.94770 0.92332 0.98957 1.35955 1.08207 0.22305 0.53400 0.39363 1.13257 0.85910 0.98381 0.84718 1.06668 1.27269 1.02773 0.27893 0.41860 0.29544 1.13257 0.85910 0.98380 0.84721 1.06661 1.27890 1.02160 0.27942 0.41568 0.29789 1.17443 0.81398 0.75076 0.57209 0.81543 0.87691 0.86665 0.01018 0.08445 0.14228 1.17443 0.81398 0.75077 0.57212 0.81640 0.86066 0.88190 0.01074 0.06996 0.15633 1.17439 0.81408 0.74686 0.58479 0.82297 0.92619 0.82349 0.05075 0.17998 0.07571 1.17439 0.81408 0.74688 0.58487 0.82385 0.93600 0.81274 0.05149 0.19221 0.06293 1.17467 0.81396 0.80979 0.25397 0.79642 0.84293 0.79210 0.08405 0.12625 0.11196 1.17467 0.81396 0.80980 0.25380 0.79606 0.85346 0.78201 0.08460 0.12608 0.11165 0.50901 0.18447 0.50902 0.18450 0.50807 0.21029 0.50808 0.21028 0.48000 0.14760 0.48001 0.14757 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O O O C C C C C C H H H H H H -0.220367 -0.220433 -0.444801 -0.444706 -0.182725 -0.182778 -0.107154 -0.107275 -0.199224 -0.199453 0.193897 0.193909 0.306522 0.306483 0.281644 0.281642 0.372403 0.372417 0.00000 8.25846727e-04 -3.67920236e-02 9.60850988e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0021 -0.0935 2.4422 2.4440 -67.0248 -72.0407 -75.6724 -12.3538 -0.5272 0.1834 4.5545 -0.4614 -4.0931 -12.3538 -0.5272 0.1834 0.4251 -0.0480 -4.7860 -1.2869 -1.2223 33.1331 1.3524 0.1427 0.3974 17.2516 -1299.6976 -442.9599 -393.8329 -114.6048 -4.4584 -0.6415 -0.8467 2.2672 -1.0350 -317.1881 -377.3370 -139.8913 2.6951 -0.0462 5.2406 0 -682.7705215 3.883E-9 6.472E-5 3.3861264,-0.3430187,-3.0431077,-9.1847701,-0.3919243,0.1363714 C01 [X(C6H6O6)] 0.0008258 -0.036792 0.960851 @ -0.000004931 -0.000106164 -0.000021472 0.000007909 0.000103750 -0.000011113 0.000000747 0.000019365 -0.000119283 -0.000000744 -0.000030738 -0.000088274 0.000048187 0.000018759 0.000047073 -0.000046597 -0.000008638 0.000058121 0.000065226 0.000213693 -0.000001311 -0.000071372 -0.000211518 -0.000000912 0.000052951 0.000074743 0.000133262 -0.000029346 -0.000070466 0.000086204 -0.000064336 0.000087665 -0.000011209 0.000042268 -0.000084516 -0.000054163 -0.000006647 -0.000018823 -0.000005074 0.000013494 0.000008430 0.000004823 -0.000006071 0.000002282 -0.000024792 -0.000000361 0.000002977 -0.000001552 -0.000048094 -0.000016381 -0.000002348 0.000047718 0.000015580 0.000012022 168.06059999999997 AuxInfo=1/0/N:9,10,7,8,12,11,3,4,6,5,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,9.1,10.1/rA:18OOOOO1O1CCCCC3C3HHHHHH/rB:;;;;;s1;s2s7;s3s7;s4s8;s1s5s10;s2s6s9;s7;s8;s9;s10;s3;s4;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000137758 EM64L-G09RevD.01 11-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C6H6O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 168.06059999999997 0 1 AuxInfo=1/0/N:9,10,7,8,12,11,3,4,6,5,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,9.1,10.1/rA:18OOOOO1O1CCCCC3C3HHHHHH/rB:;;;;;s1;s2s7;s3s7;s4s8;s1s5s10;s2s6s9;s7;s8;s9;s10;s3;s4;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22403.inp" -scrdir="/scratch/" chk=000137758-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 000137758 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000260 0.000072 0.022947 0.010762 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.350952e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 741.8204888624 132 312 132 45 45 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.06059999999997 AuxInfo=1/0/N:9,10,7,8,12,11,3,4,6,5,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,9.1,10.1/rA:18OOOOO1O1CCCCC3C3HHHHHH/rB:;;;;;s1;s2s7;s3s7;s4s8;s1s5s10;s2s6s9;s7;s8;s9;s10;s3;s4;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.181205 0.000000 3.648713 3.288453 0.000000 3.285932 3.649313 5.342558 0.000000 2.329770 4.296769 5.876968 3.163312 0.000000 4.298729 2.329783 3.162362 5.877552 5.750247 0.000000 1.489713 2.426532 2.404426 3.223627 3.570030 3.640866 0.000000 2.426417 1.489809 3.225753 2.404019 3.640526 3.569969 1.557003 0.000000 2.462106 2.420547 1.465462 4.615764 4.595776 2.506019 1.528686 2.459195 0.000000 2.420521 2.462211 4.617264 1.465512 2.506265 4.597118 2.459144 1.528587 3.617934 0.000000 1.415692 3.218487 4.730915 2.465270 1.237494 4.813036 2.391329 2.435146 3.507844 1.548583 0.000000 3.219759 1.415626 2.465560 4.730906 4.812408 1.237499 2.435437 2.391244 1.548478 3.508651 3.762540 0.000000 2.116549 3.347923 2.475259 3.403152 4.156576 4.527607 1.098687 2.249055 2.198311 3.095094 3.052287 3.351874 0.000000 3.347694 2.116539 3.405210 2.475853 4.528272 4.154949 2.248660 1.098700 3.094651 2.198604 3.352278 3.051027 2.508588 0.000000 2.524931 3.243430 2.146106 5.304396 4.624344 2.827335 2.198637 3.346604 1.104730 4.237214 3.729967 2.195746 2.806944 4.111605 0.000000 3.244832 2.526045 5.307141 2.146282 2.827432 4.627776 3.347491 2.198830 4.238580 1.104717 2.196204 3.732481 4.112456 2.806718 4.829705 0.000000 4.416673 3.724551 0.991856 6.226281 6.612974 2.949266 3.277687 3.988262 2.024126 5.396721 5.499416 2.653250 3.454919 4.181025 2.441673 5.973755 0.000000 3.722608 4.417156 6.226392 0.991861 2.950997 6.614165 3.986699 3.277368 5.395587 2.024143 2.653436 5.499830 4.179632 3.455399 5.971258 2.441517 7.110571 0.000000 C6H6O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.06059999999997 AuxInfo=1/0/N:9,10,7,8,12,11,3,4,6,5,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,9.1,10.1/rA:18OOOOO1O1CCCCC3C3HHHHHH/rB:;;;;;s1;s2s7;s3s7;s4s8;s1s5s10;s2s6s9;s7;s8;s9;s10;s3;s4;/rC:;;;;;;;;;;;;;;;;;; 1.6861248 0.6526511 0.6380482 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= 18798 LenC2= 3368 LenP2D= 12217. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 3.18D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 129 129 129 129 130 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -682.501491031691 -682.552250092595 -0.050759060904 -682.632341527914 -0.080091435319 -681.963291273990 0.669050253924 -682.710986981989 -0.747695707999 -682.759807280651 -0.048820298662 -682.770207996496 -0.010400715844 -682.770516572652 -0.000308576156 -682.770539821982 -0.000023249330 -682.770542995129 -0.000003173147 -682.770532857200 0.000010137929 -682.770532484106 0.000000373094 -682.770533035027 -0.000000550921 -682.770533071514 -0.000000036487 -682.770533075870 -0.000000004356 -682.770533076144 -0.000000000274 -682.770533076158 -0.000000000014 -682.770533076182 -0.000000000023 -682.770533076 18 6.799792549509e+02 -3.086385959151e+03 9.818156822611e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779941. IVT= 72658 IEndB= 72658 NGot= 939524096 MDV= 900920408 LenX= 900920408 LenY= 900902543 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39712815. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 6.87D-15 1.75D-09 XBig12= 1.32D+02 4.95D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 6.87D-15 1.75D-09 XBig12= 9.40D+01 2.03D+00. 54 vectors produced by pass 2 Test12= 6.87D-15 1.75D-09 XBig12= 4.27D-01 8.33D-02. 54 vectors produced by pass 3 Test12= 6.87D-15 1.75D-09 XBig12= 5.57D-04 3.00D-03. 47 vectors produced by pass 4 Test12= 6.87D-15 1.75D-09 XBig12= 1.14D-07 4.73D-05. 8 vectors produced by pass 5 Test12= 6.87D-15 1.75D-09 XBig12= 8.23D-12 3.52D-07. 3 vectors produced by pass 6 Test12= 6.87D-15 1.75D-09 XBig12= 2.59D-15 4.82D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 274 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 77.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 102.285 -3.146 61.545 0.000 -0.022 68.849 174.773 -6.971 102.926 0.017 -0.090 131.966 (Enter /mnt/data/applications/G09/g09/l716.exe) PT567.200S 2017-07-11T21:03:33.000+02:00 -18.84261 -18.84257 -18.81008 -18.81001 -18.79768 -18.79767 -10.06031 -10.06030 -10.01007 -10.01000 -10.00897 -10.00892 -1.05245 -1.03680 -0.98416 -0.98055 -0.97606 -0.97178 -0.76516 -0.74681 -0.66048 -0.60267 -0.57346 -0.55464 -0.54351 -0.48862 -0.47750 -0.47367 -0.46915 -0.44647 -0.41330 -0.40687 -0.40115 -0.38946 -0.38719 -0.36278 -0.35085 -0.33514 -0.32451 -0.29566 -0.29109 -0.28170 -0.28100 -0.25494 -0.24557 -0.09566 -0.09054 -0.01504 0.00463 0.03526 0.04380 0.06947 0.07706 0.08214 0.09125 0.10588 0.11464 0.12424 0.14855 0.15248 0.17851 0.18129 0.20971 0.22219 0.23988 0.24667 0.26487 0.29261 0.30097 0.32133 0.32877 0.33199 0.33476 0.34107 0.35567 0.36646 0.36662 0.41290 0.41575 0.42647 0.44620 0.45852 0.48373 0.49877 0.52685 0.60614 0.61338 0.64535 0.65477 0.70023 0.70620 0.72903 0.73164 0.75960 0.78122 0.79194 0.81571 0.82458 0.83900 0.85716 0.87496 0.88183 0.90889 0.94890 0.96953 0.97257 1.01546 1.01872 1.05863 1.12799 1.15342 1.18720 1.22216 1.36954 1.58291 1.61376 1.66025 1.67968 1.73596 1.75949 22.30597 22.37235 22.45145 22.48920 22.56251 22.59329 41.44639 41.45373 41.47632 41.47727 41.50389 41.52277 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O O O C C C C C C H H H H H H -0.220368 -0.220421 -0.444777 -0.444687 -0.182723 -0.182763 -0.107149 -0.107247 -0.199264 -0.199528 0.193919 0.193875 0.306534 0.306495 0.281646 0.281644 0.372397 0.372417 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O O O O C C C C C C -0.220368 -0.220421 -0.072380 -0.072270 -0.182723 -0.182763 0.199385 0.199248 0.082382 0.082116 0.193919 0.193875 0.00000 -1.46224199e-03 -6.91973441e-04 9.61541468e-01 1.02284704e+02 -3.14566167e+00 6.15447128e+01 -2.60133415e-04 -2.19290390e-02 6.88490506e+01 -7.6161 -0.0016 -0.0013 -0.0010 3.2766 5.7414 36.9746 87.5735 95.1928 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 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 36.9734 87.5731 95.1436 191.6148 210.4719 227.9174 263.6770 338.7357 346.0387 349.9855 382.0990 435.4036 497.8130 617.5255 630.3447 651.0299 669.8216 697.6310 796.2714 823.1273 830.3276 860.7438 941.8775 969.2392 986.1995 995.8517 1029.5959 1033.7338 1090.6741 1095.6063 1164.1436 1174.3346 1244.1071 1247.0301 1268.1578 1274.3157 1281.9080 1289.7240 1359.3803 1370.1868 1705.2697 1713.8870 3041.6203 3041.9177 3106.6295 3117.2062 3559.1558 3559.3450 8.5616 9.6165 6.9337 5.3787 9.2465 5.8837 6.5831 1.1519 1.4238 3.6706 8.2683 8.7277 5.0691 7.5163 5.0514 8.0499 7.7680 8.5917 9.2540 6.6304 5.8677 3.3443 4.7819 4.5724 3.6442 6.2599 2.7446 2.1861 3.4895 3.2873 1.2363 1.1831 1.2112 1.5015 1.2626 1.2469 1.5367 1.6565 1.6999 1.7561 12.7251 12.7153 1.0860 1.0857 1.0881 1.0895 1.0665 1.0666 0.0069 0.0435 0.0370 0.1164 0.2413 0.1801 0.2697 0.0779 0.1005 0.2649 0.7112 0.9748 0.7401 1.6888 1.1826 2.0102 2.0534 2.4637 3.4570 2.6468 2.3835 1.4598 2.4994 2.5308 2.0882 3.6577 1.7142 1.3764 2.4457 2.3249 0.9872 0.9613 1.1046 1.3757 1.1963 1.1930 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