Gaussian 09 GINC-KIMIK2024 CBGUSER 000260881 EM64L-G09RevD.01 16-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 128.15980000000002 0 1 AuxInfo=1/0/N:9,7,3,4,5,8,6,2,1/E:(3,4,5)/CRV:1.3,6.3/rA:25SiOCCCCCC3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s8;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s7;s7;s7;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4061.inp" -scrdir="/scratch/" chk=000260881.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000260881 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 28 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 2 3 4 5 6 10 11 12 13 14 15 16 17 18 7 8 19 20 21 22 9 23 24 25 1.5752 1.86 1.8604 1.8598 1.4063 1.0986 1.1019 1.0986 1.0985 1.1021 1.0987 1.1019 1.0987 1.0989 1.5282 1.5126 1.1192 1.0975 1.0982 1.0946 1.3294 1.0933 1.0814 1.0806 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 2 3 3 4 1 1 1 10 10 11 1 1 1 13 13 14 1 1 1 16 16 17 2 2 2 7 7 8 6 6 6 20 20 21 6 6 9 8 8 24 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 3 4 5 4 5 5 10 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 7 8 19 8 19 19 20 21 22 21 22 22 9 23 23 24 25 25 109.451 109.2771 108.9629 109.7074 109.7151 109.7101 111.5269 108.8049 111.4786 108.3828 108.1479 108.405 111.5926 108.7172 111.5324 108.3534 108.2151 108.3295 108.8118 111.5836 111.4758 108.3997 108.3938 108.0802 107.9683 107.7696 105.0716 112.0874 111.7501 111.7911 110.9133 111.2094 111.4364 106.698 108.4902 107.9104 123.0043 114.1953 122.8001 122.992 124.0933 112.9147 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A43 A44 1 1 2 2 6 6 23 23 -1 -2 180.4275 estimate D2E/DX2|estimate D2E/DX2 180.568 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 3 3 3 4 4 4 5 5 5 2 2 2 4 4 4 5 5 5 2 2 2 3 3 3 5 5 5 2 2 2 3 3 3 4 4 4 2 2 2 8 8 8 19 19 19 2 2 7 7 19 19 6 6 23 23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 6 6 6 6 6 6 6 6 6 3 3 3 3 3 3 3 3 3 4 4 4 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 9 9 9 9 7 8 19 7 8 19 7 8 19 10 11 12 10 11 12 10 11 12 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 20 21 22 20 21 22 20 21 22 9 23 9 23 9 23 24 25 24 25 9.4398 130.6628 -109.8275 -110.6434 10.5796 130.0893 129.3036 -109.4734 10.0363 60.5239 -179.9746 -60.4751 -179.5817 -60.0802 59.4193 -58.9903 60.5113 -179.9893 60.7668 -179.7843 -60.4019 -59.2337 60.2152 179.5976 -179.8282 -60.3793 59.0032 179.7144 -60.7237 60.2261 -60.4729 59.089 -179.9612 60.1168 179.6787 -59.3714 -57.529 61.0409 -178.5114 -176.0743 -57.5044 62.9433 57.5391 176.109 -63.4432 163.6421 -16.1704 -77.6951 102.4923 48.6692 -131.1433 179.8566 -0.0855 -0.3468 179.711 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 133 150 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 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4095 NPrTT= 19542 LenC2= 3946 LenP2D= 13078. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 3.16D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 53 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00068 0.00096 0.00135 0.00363 0.00407 0.01143 0.01854 0.02158 0.02856 0.03243 0.03333 0.03733 0.04172 0.04626 0.05268 0.05383 0.05692 0.05792 0.06030 0.06143 0.06183 0.06220 0.06288 0.07296 0.09570 0.10020 0.13279 0.14160 0.14513 0.15280 0.15725 0.15899 0.15918 0.16032 0.16039 0.16073 0.16174 0.16288 0.16409 0.16760 0.17105 0.17584 0.19450 0.20991 0.21537 0.21951 0.22697 0.23515 0.29242 0.30895 0.32423 0.32949 0.33457 0.33529 0.33705 0.33803 0.33830 0.33849 0.33876 0.33966 0.34088 0.34338 0.34639 0.35785 0.35974 0.36442 0.38952 0.41652 0.62059 RFO step: Lambda=-1.84819169D-07. 1 2 3 0.00106090 0.00000135 0.00000000 0.00000095 0.00000063 0.00000063 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 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 3.32791 3.61110 3.59017 3.60616 2.78363 2.08858 2.09053 2.08871 2.08696 2.08920 2.08756 2.09085 2.08697 2.08828 2.90580 2.86950 2.10298 2.08579 2.08689 2.08781 2.56403 2.08080 2.07080 2.07519 1.91771 1.79234 1.92718 1.95774 1.92723 1.93770 1.93959 1.92814 1.94097 1.87961 1.89181 1.88154 1.93268 1.94543 1.92319 1.89122 1.88139 1.88807 1.93524 1.93517 1.92940 1.88918 1.88492 1.88827 1.85144 1.93626 1.91158 1.95411 1.90926 1.90053 1.91290 1.92178 1.93506 1.88751 1.90580 1.90006 2.17630 2.00405 2.10283 2.12675 2.12056 2.03579 2.80652 2.13293 2.38016 -1.63026 0.27624 0.32518 2.59795 -1.77874 -1.95915 0.31362 2.22012 1.15339 -3.04450 -0.95588 3.13530 -1.06259 1.02603 -0.97658 1.10872 -3.08585 1.11213 -3.06422 -0.96777 -0.94583 1.16100 -3.02573 -3.11132 -1.00449 1.09196 3.01640 -1.16768 0.92644 -1.14241 0.95670 3.05081 1.04034 3.13945 -1.04962 -0.98331 1.09095 -3.08844 -3.09776 -1.02351 1.08029 1.07702 -3.13191 -1.02812 2.17665 -0.96695 -2.04183 1.09775 0.07162 -3.07198 3.12449 -0.00283 -0.01499 3.14087 0.00006 -0.00002 0.00003 0.00000 -0.00005 0.00002 0.00002 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00002 -0.00002 0.00004 -0.00003 0.00002 0.00001 0.00002 -0.00004 0.00005 0.00001 0.00002 0.00003 0.00002 -0.00005 -0.00003 0.00001 0.00002 0.00001 -0.00004 0.00005 0.00001 -0.00002 -0.00002 0.00000 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00005 0.00003 -0.00005 -0.00003 -0.00001 0.00000 0.00004 -0.00005 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00005 -0.00008 0.00003 -0.00001 0.00000 0.00001 0.00003 -0.00003 -0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00002 -0.00003 0.00002 0.00001 0.00000 0.00003 0.00002 0.00001 0.00002 0.00003 0.00003 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00003 0.00002 0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00002 0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00014 -0.00006 0.00019 0.00002 0.00005 0.00002 0.00003 0.00000 0.00006 -0.00006 0.00005 0.00009 0.00002 -0.00003 -0.00014 0.00015 -0.00005 0.00007 0.00001 0.00002 -0.00001 0.00003 0.00003 0.00004 0.00045 0.00002 -0.00063 0.00009 -0.00026 0.00034 -0.00006 -0.00039 0.00060 0.00002 -0.00001 -0.00017 -0.00023 0.00058 -0.00033 -0.00001 -0.00012 0.00011 0.00005 -0.00001 0.00013 -0.00027 -0.00008 0.00018 0.00028 -0.00021 0.00027 -0.00032 0.00019 -0.00018 0.00006 0.00023 -0.00018 0.00003 -0.00006 -0.00007 0.00029 -0.00033 0.00004 -0.00009 0.00011 -0.00002 0.00117 -0.00053 0.00032 0.00067 0.00047 0.00042 0.00077 0.00057 0.00003 0.00039 0.00018 -0.00044 -0.00071 -0.00078 -0.00009 -0.00036 -0.00044 0.00022 -0.00005 -0.00012 0.00129 0.00152 0.00180 0.00071 0.00093 0.00122 0.00072 0.00095 0.00123 0.00050 0.00019 0.00049 0.00047 0.00016 0.00046 0.00065 0.00034 0.00063 0.00032 0.00052 0.00047 0.00058 0.00079 0.00074 0.00088 0.00109 0.00103 0.00113 0.00115 0.00113 0.00115 0.00105 0.00107 -0.00022 -0.00024 -0.00024 -0.00026 0.00010 -0.00007 -0.00004 -0.00010 -0.00017 0.00004 0.00004 0.00003 0.00000 0.00003 0.00002 -0.00001 0.00004 0.00007 -0.00005 0.00008 -0.00004 0.00000 0.00002 0.00004 -0.00009 0.00008 0.00001 0.00002 0.00012 0.00010 -0.00035 -0.00003 0.00014 0.00000 0.00009 -0.00009 0.00009 -0.00004 0.00000 -0.00005 0.00010 -0.00001 -0.00008 0.00003 -0.00002 -0.00002 0.00036 0.00008 -0.00036 0.00007 -0.00002 -0.00014 0.00012 -0.00020 -0.00011 0.00027 -0.00001 -0.00007 -0.00002 -0.00011 0.00007 0.00003 0.00002 0.00002 0.00009 -0.00025 0.00016 0.00001 -0.00002 0.00001 0.00016 -0.00048 -0.00044 0.00013 -0.00002 -0.00036 0.00021 0.00006 -0.00035 0.00022 0.00007 0.00022 0.00017 0.00011 0.00040 0.00035 0.00029 0.00049 0.00044 0.00037 0.00108 0.00118 0.00109 0.00089 0.00099 0.00090 0.00072 0.00083 0.00074 0.00069 0.00107 0.00072 0.00070 0.00109 0.00073 0.00077 0.00115 0.00080 -0.00063 -0.00067 -0.00068 -0.00063 -0.00067 -0.00067 -0.00070 -0.00075 -0.00075 -0.00006 0.00007 0.00014 0.00027 0.00026 0.00039 0.00027 -0.00009 0.00013 -0.00023 0.00024 -0.00013 0.00016 -0.00008 -0.00012 0.00005 0.00007 0.00003 0.00006 -0.00003 0.00007 0.00008 0.00006 0.00004 -0.00020 0.00023 -0.00008 0.00007 0.00003 0.00006 -0.00009 0.00011 0.00004 0.00006 0.00057 0.00012 -0.00098 0.00006 -0.00011 0.00034 0.00002 -0.00048 0.00069 -0.00001 -0.00002 -0.00022 -0.00013 0.00057 -0.00042 0.00003 -0.00014 0.00008 0.00042 0.00007 -0.00023 -0.00020 -0.00011 0.00004 0.00040 -0.00041 0.00015 -0.00004 0.00018 -0.00025 0.00004 0.00012 -0.00011 0.00006 -0.00004 -0.00005 0.00038 -0.00058 0.00020 -0.00009 0.00009 0.00000 0.00133 -0.00101 -0.00013 0.00080 0.00045 0.00005 0.00098 0.00063 -0.00031 0.00061 0.00026 -0.00022 -0.00053 -0.00068 0.00031 -0.00001 -0.00015 0.00071 0.00040 0.00025 0.00237 0.00270 0.00289 0.00159 0.00193 0.00212 0.00144 0.00177 0.00197 0.00119 0.00126 0.00121 0.00118 0.00125 0.00119 0.00142 0.00149 0.00143 -0.00032 -0.00015 -0.00021 -0.00004 0.00012 0.00006 0.00018 0.00034 0.00028 0.00108 0.00123 0.00128 0.00143 0.00131 0.00146 0.00005 -0.00033 -0.00011 -0.00049 3.32815 3.61097 3.59032 3.60608 2.78351 2.08863 2.09060 2.08874 2.08703 2.08917 2.08764 2.09093 2.08703 2.08832 2.90561 2.86974 2.10290 2.08586 2.08692 2.08787 2.56394 2.08091 2.07084 2.07525 1.91828 1.79246 1.92620 1.95781 1.92712 1.93803 1.93961 1.92766 1.94166 1.87959 1.89179 1.88131 1.93255 1.94600 1.92278 1.89125 1.88124 1.88815 1.93566 1.93524 1.92917 1.88898 1.88481 1.88831 1.85183 1.93584 1.91173 1.95407 1.90944 1.90028 1.91294 1.92190 1.93494 1.88757 1.90575 1.90001 2.17668 2.00347 2.10303 2.12667 2.12066 2.03579 2.80785 2.13192 2.38003 -1.62946 0.27669 0.32523 2.59892 -1.77811 -1.95946 0.31423 2.22038 1.15317 -3.04503 -0.95656 3.13561 -1.06259 1.02588 -0.97587 1.10912 -3.08560 1.11450 -3.06153 -0.96488 -0.94423 1.16293 -3.02361 -3.10988 -1.00271 1.09393 3.01759 -1.16642 0.92764 -1.14123 0.95795 3.05201 1.04177 3.14095 -1.04818 -0.98362 1.09080 -3.08866 -3.09780 -1.02339 1.08035 1.07720 -3.13157 -1.02783 2.17773 -0.96572 -2.04056 1.09918 0.07293 -3.07052 3.12454 -0.00316 -0.01510 3.14039 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000023 0.003844 0.001061 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.450835e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 2 3 4 5 6 10 11 12 13 14 15 16 17 18 7 8 19 20 21 22 9 23 24 25 1.7611 1.9109 1.8998 1.9083 1.473 1.1052 1.1063 1.1053 1.1044 1.1056 1.1047 1.1064 1.1044 1.1051 1.5377 1.5185 1.1129 1.1038 1.1043 1.1048 1.3568 1.1011 1.0958 1.0981 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 2 3 3 4 1 1 1 10 10 11 1 1 1 13 13 14 1 1 1 16 16 17 2 2 2 7 7 8 6 6 6 20 20 21 6 6 9 8 8 24 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 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0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A43 1 2 6 23 -1 160.8017 -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 3 3 3 4 4 4 5 5 5 2 2 2 4 4 4 5 5 5 2 2 2 3 3 3 5 5 5 2 2 2 3 3 3 4 4 4 2 2 2 8 8 8 19 19 19 2 2 7 7 19 19 6 6 23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 6 6 6 6 6 6 6 6 6 3 3 3 3 3 3 3 3 3 4 4 4 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 9 9 9 7 8 19 7 8 19 7 8 19 10 11 12 10 11 12 10 11 12 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 20 21 22 20 21 22 20 21 22 9 23 9 23 9 23 24 25 24 136.3731 -93.4068 15.8274 18.6314 148.8515 -101.9143 -112.2509 17.9692 127.2034 66.0842 -174.4368 -54.768 179.6393 -60.8817 58.7872 -55.9538 63.5252 -176.8059 63.7205 -175.567 -55.4493 -54.1919 66.5206 -173.3618 -178.2654 -57.5529 62.5648 172.8269 -66.903 53.0809 -65.4553 54.8148 174.7987 59.6074 179.8775 -60.1386 -56.3393 62.5066 -176.9549 -177.4886 -58.6427 61.8958 61.7089 -179.4452 -58.9067 124.7129 -55.4019 -116.9885 62.8967 4.1034 -176.0115 179.0201 -0.1621 -0.8589 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.15980000000002 AuxInfo=1/0/N:9,7,3,4,5,8,6,2,1/E:(3,4,5)/CRV:1.3,6.3/rA:25SiOCCCCCC3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s8;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s7;s7;s7;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.575174 0.000000 1.860004 2.809281 0.000000 1.860413 2.806640 3.042128 0.000000 1.859798 2.800704 3.041770 3.042011 0.000000 2.981424 1.406300 3.998133 4.005838 3.996724 0.000000 3.739608 2.374697 4.073859 4.849518 4.987533 1.528239 0.000000 3.737393 2.358799 4.992892 4.092226 4.827817 1.512577 2.522262 0.000000 5.033465 3.606770 6.281302 5.350005 5.964900 2.499178 3.237150 1.329423 0.000000 2.483151 3.086682 1.098572 4.005796 3.258999 4.079638 3.974035 5.313155 6.521909 0.000000 2.448525 3.728138 1.101946 3.226971 3.230442 5.009127 5.171215 5.920759 7.232826 1.784568 0.000000 2.482551 3.085598 1.098636 3.262025 4.005042 4.079265 3.865542 4.933805 6.196827 1.779245 1.784870 0.000000 2.484334 3.086278 3.262306 1.098477 4.006030 4.090636 4.693650 4.004112 5.234484 4.277716 3.543507 3.101417 0.000000 2.447785 3.725525 3.226893 1.102094 3.228229 5.014809 5.798486 5.188524 6.445536 4.234576 3.023755 3.545249 1.784281 0.000000 2.483657 3.082691 4.005846 1.098656 3.259468 4.091537 5.185509 3.886736 5.016290 4.878050 4.235127 4.277002 1.779940 1.784157 0.000000 2.448418 3.721725 3.230167 3.227267 1.101923 5.008017 5.915371 5.782887 6.960939 3.544609 3.031329 4.238861 4.236374 3.025613 3.540562 0.000000 2.483789 3.078889 3.260678 4.006232 1.098667 4.078017 4.921318 5.155169 6.211652 3.096744 3.546900 4.274554 4.879085 4.236360 4.275275 1.784817 0.000000 2.482537 3.073594 4.005322 3.261575 1.098930 4.077668 5.312487 4.663386 5.673936 4.273468 4.239150 4.876817 4.275923 3.546746 3.097843 1.784964 1.778797 0.000000 3.447569 2.012178 4.541637 4.674067 3.948043 1.119217 2.203586 2.190303 2.797643 4.435810 5.511093 4.825880 4.956598 5.619130 4.650991 5.034797 3.813655 3.900739 0.000000 3.735973 2.628385 3.701408 5.146866 4.817321 2.176547 1.097479 3.475090 4.235875 3.328952 4.791255 3.598569 5.100773 5.972263 5.620374 5.694535 4.556185 5.310153 2.537438 0.000000 3.783504 2.660481 3.896700 4.595973 5.328682 2.180836 1.098240 2.773524 3.591106 3.992585 4.956025 3.410973 4.209019 5.520172 5.045928 6.142288 5.421072 5.728877 3.119238 1.761596 0.000000 4.787024 3.336465 5.156593 5.829697 5.934580 2.180892 1.094572 2.817537 3.068564 4.992518 6.256413 4.912405 5.631214 6.818700 6.064674 6.909497 5.805647 6.162293 2.580956 1.778903 1.773015 0.000000 3.450834 2.435974 4.780382 3.325465 4.696943 2.199690 3.168352 1.093273 2.130089 5.316379 5.592082 4.668048 3.129403 4.421613 3.058045 5.521445 5.239895 4.530431 3.014008 4.072864 3.100441 3.656098 0.000000 5.774073 4.465916 7.086328 5.787496 6.723388 3.500308 4.209760 2.121870 1.081369 7.428714 7.987819 6.947623 5.591687 6.869161 5.326427 7.669030 7.076441 6.343344 3.838685 5.249172 4.399554 4.006807 2.510524 0.000000 5.611228 4.087896 6.760281 6.190014 6.398638 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5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 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 23 H 1S 2S 24 H 1S 2S 25 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 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|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|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74949 1.22063 0.89542 1.08649 0.80217 0.17721 1.97104 1.97774 1.97799 0.01430 0.00909 0.00895 0.33895 0.46615 0.46968 0.07001 0.13076 0.13566 1.13177 0.86024 0.87888 0.89083 1.04383 1.28025 1.28429 0.24506 0.54691 0.55422 1.17412 0.81442 0.70480 0.81310 0.91834 0.94314 0.92110 0.23960 0.26691 0.24852 1.17412 0.81442 0.70454 0.81394 0.90443 0.94862 0.92948 0.23527 0.27288 0.25501 1.17412 0.81442 0.70487 0.81254 0.91751 0.91141 0.95381 0.23961 0.24098 0.27689 1.17446 0.81419 0.75286 0.51439 0.70308 0.89929 0.94448 0.02650 0.02146 0.11305 1.17425 0.81430 0.73277 0.66767 0.92952 0.87813 0.91304 0.22182 0.15273 0.20733 1.17450 0.81405 0.76964 0.43884 0.92951 0.85092 0.80399 0.01140 0.10014 0.17698 1.17438 0.81429 0.75282 0.57052 0.93125 0.88569 0.82827 0.11618 0.25442 0.25911 0.50518 0.25697 0.50436 0.26858 0.50518 0.25685 0.50532 0.25695 0.50435 0.26661 0.50509 0.25430 0.50441 0.27024 0.50517 0.25577 0.50488 0.25367 0.51381 0.27703 0.51297 0.26510 0.51140 0.26467 0.51376 0.26534 0.51402 0.24445 0.51913 0.26011 0.51976 0.26142 -0.3527 0.3326 -0.0021 0.4847 -62.2354 -64.8623 -65.5948 -0.7618 -1.2186 1.5623 1.9954 -0.6315 -1.3640 -0.7618 -1.2186 1.5623 -37.6734 28.9543 -19.1822 -15.4475 5.6039 -1.5842 -13.9410 13.1323 -3.4411 -2.0017 -1687.2016 -566.2027 -362.4662 16.9617 -24.1519 26.9740 14.2027 -0.0660 15.3501 -389.0569 -376.5424 -159.4239 20.9217 18.8005 7.1644 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.15980000000002 AuxInfo=1/0/N:9,7,3,4,5,8,6,2,1/E:(3,4,5)/CRV:1.3,6.3/rA:25SiOCCCCCC3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s8;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s7;s7;s7;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.761053 0.000000 1.910910 3.006859 0.000000 1.899834 2.860248 3.162423 0.000000 1.908296 3.014607 3.136557 3.138795 0.000000 2.884364 1.473036 3.470008 4.269074 3.868297 0.000000 4.124487 2.406038 4.872436 5.112237 5.127942 1.537685 0.000000 3.399775 2.464620 3.953060 5.082889 3.619047 1.518477 2.533134 0.000000 4.139801 3.580758 4.143740 5.976368 4.190058 2.547963 3.596576 1.356828 0.000000 2.528995 3.298220 1.105228 4.116295 3.323922 3.326554 4.813791 3.478022 3.342119 0.000000 2.520766 3.952704 1.106260 3.388787 3.376904 4.544859 5.953929 4.912270 5.008822 1.785649 0.000000 2.530117 3.209515 1.105299 3.383078 4.098811 3.570364 4.781204 4.382323 4.615520 1.792794 1.786964 0.000000 2.512898 3.101232 3.336371 1.104373 4.095183 4.391592 5.074846 5.462898 6.349382 4.353370 3.635515 3.184266 0.000000 2.523652 3.844248 3.448623 1.105558 3.346458 5.210895 6.165325 5.884374 6.653918 4.445083 3.310224 3.775417 1.791930 0.000000 2.505684 3.020725 4.106678 1.104690 3.367681 4.492818 5.103426 5.263161 6.318142 4.960601 4.410224 4.360458 1.784851 1.790149 0.000000 2.524067 3.960720 3.399290 3.356174 1.106430 4.875205 6.175807 4.650085 5.068063 3.682597 3.269714 4.413888 4.359237 3.188748 3.687666 0.000000 2.522561 3.310146 3.309831 4.095119 1.104377 3.745053 5.080782 3.102166 3.402646 3.118469 3.636992 4.320929 4.954412 4.359995 4.371283 1.791320 0.000000 2.518535 3.195962 4.092375 3.354807 1.105072 4.136927 5.154242 3.863342 4.649187 4.320954 4.397228 4.958588 4.369342 3.644107 3.210812 1.789122 1.789633 0.000000 3.126272 2.122270 3.066986 4.524901 4.350402 1.112851 2.176989 2.153724 2.652963 2.829947 4.169697 2.939285 4.475727 5.396045 4.974423 5.233543 4.185382 4.841842 0.000000 4.281264 2.610880 4.984926 4.913577 5.587189 2.172900 1.103753 3.481404 4.515043 5.120161 6.042917 4.685134 4.656340 5.999053 4.910498 6.567681 5.714466 5.630924 2.517007 0.000000 4.391257 2.670374 5.483875 5.258381 5.108679 2.179847 1.104334 2.777658 4.000234 5.468507 6.515163 5.535435 5.361977 6.312500 5.026191 6.190112 5.105328 4.900544 3.095829 1.788035 0.000000 5.020480 3.385190 5.510934 6.142192 5.943156 2.189881 1.104823 2.815176 3.566207 5.274544 6.613212 5.374019 6.072231 7.174859 6.190612 6.996893 5.732597 6.025067 2.518331 1.800205 1.796998 0.000000 3.694244 2.759720 4.647090 5.234234 3.508922 2.218588 2.875100 1.101111 2.137573 4.281925 5.526662 5.182446 5.754480 6.024518 5.205325 4.581165 3.025371 3.449097 3.112461 3.866311 2.674574 3.258210 0.000000 4.893867 4.474244 4.944274 6.753135 4.542816 3.547654 4.491904 2.147366 1.095821 4.079825 5.687145 5.538860 7.235981 7.355660 7.043678 5.349088 3.588168 4.933465 3.746579 5.480780 4.726884 4.396260 2.493838 0.000000 4.369716 3.916637 3.902708 6.185831 4.725398 2.812259 3.892217 2.145671 1.098143 2.987293 4.764315 4.208499 6.417616 6.834523 6.681608 5.504833 3.999935 5.351599 2.454542 4.654335 4.541467 3.751554 3.122517 1.867072 0.000000 1.7342381 0.8812874 0.7479709 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= 128 128 128 128 128 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4095 NPrTT= 19542 LenC2= 3967 LenP2D= 13197. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 2.61D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 128 128 128 128 128 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -640.018140166881 -640.143203964642 -0.125063797761 -640.393036093734 -0.249832129092 -640.403513107246 -0.010477013512 -640.408930645565 -0.005417538319 -640.409119181293 -0.000188535727 -640.409170095341 -0.000050914048 -640.409171236953 -0.000001141612 -640.409201719513 -0.000030482560 -640.409202001365 -0.000000281852 -640.409201987916 0.000000013449 -640.409202010755 -0.000000022839 -640.409202011208 -0.000000000453 -640.409202011311 -0.000000000103 -640.409202011332 -0.000000000020 -640.409202011326 0.000000000005 -640.409202011 16 6.383022623693e+02 -2.627830366342e+03 7.883786512396e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451710. IVT= 70860 IEndB= 70860 NGot= 939524096 MDV= 903196367 LenX= 903196367 LenY= 903179026 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.38745618e-01 1.30837746e-01 -8.13934991e-04 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 14 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.055029862 -0.011304509 -0.007054930 -0.063874105 0.013269168 0.010245544 0.008847953 0.006945951 -0.005418963 0.005215101 -0.009128529 -0.006551675 0.009019914 -0.002976828 0.008431499 0.011156545 -0.000232335 0.004785733 -0.004361551 0.009095554 -0.000815768 0.013169486 0.005446104 0.001332857 -0.023248156 -0.010434515 0.001197597 0.000557718 0.003630626 0.001990390 0.003723223 0.002958702 -0.002161695 -0.000840307 0.001214856 -0.003899066 -0.001106364 0.000109747 -0.004202233 0.002088616 -0.003858635 -0.002794138 -0.001116325 -0.003708823 0.001415490 0.003806960 -0.001197092 0.003635772 0.000496894 0.003004037 0.002678757 -0.000854138 -0.003165753 0.002123155 -0.008988974 0.001680504 -0.006453362 0.002975155 0.002800040 0.004038219 0.000159659 -0.004130106 -0.003775322 -0.006675972 0.001594519 0.001191538 -0.000169877 -0.002275561 -0.002356556 -0.002992991 -0.009261394 -0.006154731 -0.002018324 0.009924272 0.008571887 0.063874105 0.011481259 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -640.440165219474 -640.440235713662 -0.000070494187 -640.440233796080 0.000001917582 -640.440236255763 -0.000002459683 -640.440295538609 -0.000059282846 -640.440295978830 -0.000000440221 -640.440295938419 0.000000040411 -640.440296064634 -0.000000126215 -640.440296069942 -0.000000005308 -640.440296070157 -0.000000000215 -640.440296070240 -0.000000000083 -640.440296070237 0.000000000003 -640.440296070 12 6.375303796136e+02 -2.618527535783e+03 7.841975410735e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451710. IVT= 70860 IEndB= 70860 NGot= 939524096 MDV= 903196367 LenX= 903196367 LenY= 903179026 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -65.459032 -18.732435 -9.950050 -9.905179 -9.898118 -9.877344 -9.871180 -9.866333 -9.865842 -5.077687 -3.490476 -3.487067 -3.486861 -0.885437 -0.711369 -0.655379 -0.636881 -0.610612 -0.607235 -0.554541 -0.500287 -0.455236 -0.403440 -0.395483 -0.377295 -0.366628 -0.358982 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15.956153 15.955872 15.955699 15.955819 13.060138 12.094368 12.098306 12.098793 2.512247 1.626185 1.468748 1.371539 1.315401 1.319176 1.516602 1.313188 1.469097 1.114242 1.280693 1.194144 1.056296 0.955499 1.022558 1.073783 0.971893 1.107941 1.002432 1.117402 1.318508 1.229353 1.334175 1.397627 1.267230 2.035680 2.049225 1.416659 1.647715 1.318992 1.285785 1.174707 0.988950 1.228115 1.101436 1.230313 1.038405 0.981131 1.033546 1.491701 1.200699 1.182409 1.177413 1.168347 1.251792 1.105107 1.210148 1.260534 1.297509 1.193442 1.105715 1.397119 1.370324 1.293812 1.212163 1.543201 1.569087 1.431632 1.589390 1.498225 1.246125 1.318496 1.759309 1.341057 1.803144 1.522835 1.862756 2.090775 2.387957 1.843857 2.384182 2.100224 2.146315 2.182580 2.245348 1.951168 2.567181 2.448890 2.942523 2.829660 2.741719 2.925783 2.950991 3.089881 3.022258 2.983479 2.845909 2.710670 2.669571 2.663763 2.594509 2.575129 2.591950 2.604478 2.749498 2.656252 2.613778 2.619987 2.664681 2.699800 2.878118 2.770416 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119 120 121 122 123 124 125 126 127 128 129 130 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -65.45903 -18.73244 -9.95005 -9.90518 -9.89812 -9.87734 -9.87118 -9.86633 -9.86584 -5.07769 -3.49048 -3.48707 -3.48686 -0.88544 -0.71137 -0.65538 -0.63688 -0.61061 -0.60724 -0.55454 -0.50029 -0.45524 -0.40344 -0.39548 -0.37729 -0.36663 -0.35898 -0.35336 -0.35030 -0.34470 -0.33815 -0.33415 -0.33280 -0.31585 -0.30415 -0.27109 -0.26900 -0.23614 -0.22787 -0.20559 -0.03418 0.05354 0.06267 0.07667 0.08198 0.10216 0.11501 0.11665 0.12380 0.13304 0.14615 0.14892 0.15567 0.16515 0.17592 0.18208 0.18772 0.18832 0.19690 0.19911 0.20472 0.20745 0.20882 0.23647 0.25343 0.25626 0.25829 0.26450 0.27669 0.28920 0.29646 0.30490 0.31985 0.32925 0.34663 0.36422 0.36671 0.39036 0.39900 0.40271 0.41483 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-0.65737 -0.04256 -0.16282 0.15761 -0.94356 0.97475 -0.51249 -0.13931 0.49285 1.00681 1.08244 2.55843 -0.15595 -0.08767 -0.63144 0.48032 0.04414 -0.39707 0.44074 -0.42068 0.14552 -0.14590 -0.80042 -0.06156 0.01505 -0.66734 0.44830 0.43989 0.01654 -0.26856 0.47493 1.03641 0.94013 0.80892 -1.72581 -1.19717 1.77704 0.17637 2.24376 -0.51973 -0.05643 0.15333 -0.09552 0.01284 -0.07635 -0.06472 0.00294 -0.03738 -0.00974 0.03539 0.06796 0.00983 0.00017 1 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 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 23 H 1S 2S 24 H 1S 2S 25 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 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|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|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74955 1.22056 0.89634 1.08519 0.81944 0.23954 1.97039 1.97631 1.97521 0.01301 0.00971 0.01029 0.37079 0.45306 0.43933 0.10016 0.14934 0.12325 1.13229 0.85963 0.92095 0.95559 1.04474 1.19581 1.19459 0.34497 0.45742 0.49010 1.17416 0.81445 0.70140 0.84038 0.90826 0.92964 0.91722 0.24789 0.27218 0.25115 1.17416 0.81446 0.70473 0.82551 0.91922 0.91481 0.92484 0.25048 0.24448 0.25949 1.17416 0.81443 0.70288 0.83410 0.90623 0.92620 0.92272 0.23231 0.26568 0.25890 1.17448 0.81412 0.74881 0.54758 0.78676 0.86284 0.88593 0.03759 0.09411 0.08641 1.17426 0.81429 0.72856 0.68539 0.89829 0.92730 0.88301 0.18368 0.23887 0.16289 1.17452 0.81409 0.76670 0.43851 0.75969 0.90596 0.90098 0.19512 0.07965 -0.01138 1.17445 0.81430 0.75417 0.59609 0.78628 0.90613 0.91654 0.28193 0.21328 0.16080 0.50292 0.24923 0.50198 0.25897 0.50245 0.25566 0.50261 0.25264 0.50259 0.27180 0.50175 0.24743 0.50227 0.26763 0.50276 0.24651 0.50215 0.25548 0.51698 0.29732 0.50872 0.26019 0.50913 0.26977 0.50887 0.28151 0.51247 0.25628 0.51256 0.26810 0.51199 0.27220 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Si O C C C C C C C H H H H H H H H H H H H H H H H 1.398536 -0.596101 -1.056740 -1.032176 -1.037608 -0.038632 -0.696529 -0.023829 -0.603981 0.247850 0.239052 0.241884 0.244744 0.225608 0.250816 0.230101 0.250733 0.242367 0.185698 0.231088 0.221101 0.209623 0.231248 0.219340 0.215809 0.00000 1.39834281e-01 1.72742640e-01 4.69887695e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3554 0.4391 1.1943 1.3212 -62.8626 -63.3707 -66.3039 -0.2369 -0.1992 -0.6071 1.3165 0.8084 -2.1248 -0.2369 -0.1992 -0.6071 -23.4520 28.5006 5.3051 -13.7355 3.0416 2.0940 -16.7213 12.4800 -3.1593 -0.8258 -1369.5283 -494.5076 -658.9888 172.6802 60.3581 167.3006 8.7317 23.4724 -3.1998 -307.0567 -331.6888 -193.8014 -14.6167 8.3232 58.8563 0 -640.4402961 4.613E-9 4.189E-5 0.9787543,0.6010073,-1.5797616,-0.176141,-0.1481235,-0.4513867 C01 [X(C7H16O1Si1)] 0.1398343 0.1727426 0.4698877 @ 0.000056956 0.000054911 0.000015479 -0.000127772 -0.000050738 0.000068134 -0.000028256 -0.000031448 -0.000043423 0.000051488 0.000011505 0.000025040 -0.000009181 0.000067683 -0.000010273 0.000025086 0.000011565 -0.000181394 0.000007360 -0.000011469 0.000029878 0.000014622 0.000091850 0.000156802 -0.000020342 -0.000026419 -0.000047460 -0.000008623 0.000010537 0.000019755 0.000023371 -0.000005143 -0.000013286 0.000013331 0.000032610 0.000012917 0.000001501 0.000010510 -0.000012193 0.000011057 -0.000001977 -0.000013227 -0.000016882 -0.000003651 -0.000011995 0.000003581 -0.000011444 0.000033886 -0.000017715 -0.000020968 0.000013868 0.000019689 -0.000011044 -0.000031964 -0.000010734 -0.000042554 0.000024946 0.000007110 0.000012189 -0.000008634 -0.000004875 -0.000021810 0.000002580 -0.000018983 0.000002081 0.000010011 0.000017241 -0.000058650 -0.000050144 -0.000006731 -0.000017571 0.000006560 0.000017702 0.000009447 0.000004137 128.15980000000002 AuxInfo=1/0/N:9,7,3,4,5,8,6,2,1/E:(3,4,5)/CRV:1.3,6.3/rA:25SiOCCCCCC3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s8;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s7;s7;s7;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000260881 EM64L-G09RevD.01 16-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C7H16OSi)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 128.15980000000002 0 1 AuxInfo=1/0/N:9,7,3,4,5,8,6,2,1/E:(3,4,5)/CRV:1.3,6.3/rA:25SiOCCCCCC3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s8;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s7;s7;s7;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6107.inp" -scrdir="/scratch/" chk=000260881-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 000260881 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 28 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000312 0.000094 0.088682 0.034662 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.697638e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 556.3593301222 130 292 130 40 40 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.15980000000002 AuxInfo=1/0/N:9,7,3,4,5,8,6,2,1/E:(3,4,5)/CRV:1.3,6.3/rA:25SiOCCCCCC3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s8;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s7;s7;s7;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.761053 0.000000 1.910910 3.006859 0.000000 1.899833 2.860247 3.162422 0.000000 1.908296 3.014607 3.136557 3.138795 0.000000 2.884364 1.473036 3.470008 4.269074 3.868297 0.000000 4.124487 2.406038 4.872436 5.112236 5.127941 1.537685 0.000000 3.399775 2.464620 3.953059 5.082888 3.619047 1.518477 2.533134 0.000000 4.139801 3.580758 4.143740 5.976367 4.190058 2.547963 3.596576 1.356827 0.000000 2.528995 3.298220 1.105228 4.116295 3.323921 3.326553 4.813790 3.478021 3.342119 0.000000 2.520766 3.952704 1.106261 3.388787 3.376904 4.544859 5.953930 4.912270 5.008823 1.785650 0.000000 2.530117 3.209515 1.105298 3.383078 4.098811 3.570363 4.781203 4.382322 4.615520 1.792794 1.786965 0.000000 2.512897 3.101232 3.336371 1.104374 4.095183 4.391592 5.074846 5.462898 6.349382 4.353370 3.635516 3.184267 0.000000 2.523652 3.844248 3.448622 1.105559 3.346458 5.210895 6.165325 5.884374 6.653918 4.445083 3.310224 3.775417 1.791931 0.000000 2.505683 3.020725 4.106677 1.104689 3.367682 4.492818 5.103426 5.263162 6.318142 4.960601 4.410224 4.360458 1.784851 1.790149 0.000000 2.524067 3.960721 3.399291 3.356175 1.106431 4.875206 6.175808 4.650085 5.068063 3.682597 3.269715 4.413889 4.359238 3.188748 3.687667 0.000000 2.522561 3.310146 3.309830 4.095118 1.104376 3.745053 5.080782 3.102166 3.402645 3.118468 3.636992 4.320929 4.954412 4.359994 4.371283 1.791320 0.000000 2.518534 3.195962 4.092375 3.354807 1.105072 4.136928 5.154242 3.863342 4.649188 4.320954 4.397228 4.958588 4.369342 3.644106 3.210811 1.789122 1.789633 0.000000 3.126273 2.122270 3.066986 4.524900 4.350402 1.112850 2.176989 2.153723 2.652962 2.829946 4.169697 2.939284 4.475727 5.396045 4.974423 5.233543 4.185382 4.841843 0.000000 4.281264 2.610880 4.984926 4.913577 5.587188 2.172899 1.103752 3.481403 4.515042 5.120161 6.042917 4.685134 4.656340 5.999054 4.910499 6.567681 5.714466 5.630924 2.517006 0.000000 4.391257 2.670375 5.483875 5.258381 5.108679 2.179847 1.104334 2.777658 4.000234 5.468507 6.515164 5.535435 5.361977 6.312501 5.026192 6.190112 5.105328 4.900544 3.095830 1.788035 0.000000 5.020481 3.385190 5.510934 6.142191 5.943156 2.189881 1.104822 2.815176 3.566207 5.274544 6.613212 5.374019 6.072230 7.174859 6.190613 6.996893 5.732597 6.025067 2.518331 1.800204 1.796998 0.000000 3.694244 2.759721 4.647090 5.234234 3.508922 2.218588 2.875100 1.101111 2.137573 4.281925 5.526663 5.182446 5.754480 6.024519 5.205326 4.581165 3.025372 3.449098 3.112461 3.866311 2.674573 3.258210 0.000000 4.893867 4.474244 4.944274 6.753134 4.542815 3.547655 4.491904 2.147367 1.095822 4.079825 5.687145 5.538860 7.235981 7.355660 7.043678 5.349088 3.588168 4.933465 3.746579 5.480780 4.726884 4.396260 2.493839 0.000000 4.369716 3.916637 3.902709 6.185830 4.725397 2.812259 3.892217 2.145670 1.098142 2.987292 4.764316 4.208499 6.417616 6.834523 6.681608 5.504833 3.999935 5.351599 2.454543 4.654335 4.541466 3.751555 3.122517 1.867072 0.000000 C7H16OSi C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.15980000000002 AuxInfo=1/0/N:9,7,3,4,5,8,6,2,1/E:(3,4,5)/CRV:1.3,6.3/rA:25SiOCCCCCC3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s8;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s7;s7;s7;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.7342381 0.8812875 0.7479709 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4095 NPrTT= 19542 LenC2= 3967 LenP2D= 13197. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 2.61D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 25 MxSgA2= 25. 1 Closed 1 0 1 -640.081310098921 -640.189148478826 -0.107838379905 -640.411272476670 -0.222123997844 -640.421856237567 -0.010583760897 -640.439698477192 -0.017842239625 -640.440101938262 -0.000403461070 -640.440168618737 -0.000066680476 -640.440173693744 -0.000005075007 -640.440315079845 -0.000141386101 -640.440315479720 -0.000000399875 -640.440315423520 0.000000056200 -640.440315498708 -0.000000075188 -640.440315499891 -0.000000001183 -640.440315500141 -0.000000000250 -640.440315500150 -0.000000000009 -640.440315500156 -0.000000000006 -640.440315500 16 6.375301094707e+02 -2.618526889312e+03 7.841971342193e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37451930. IVT= 71080 IEndB= 71080 NGot= 939524096 MDV= 903196147 LenX= 903196147 LenY= 903178806 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= 8515 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37388163. 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 4.62D-15 1.28D-09 XBig12= 1.25D+02 5.14D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 4.62D-15 1.28D-09 XBig12= 1.35D+01 8.06D-01. 75 vectors produced by pass 2 Test12= 4.62D-15 1.28D-09 XBig12= 1.60D-02 1.73D-02. 75 vectors produced by pass 3 Test12= 4.62D-15 1.28D-09 XBig12= 2.88D-06 2.01D-04. 31 vectors produced by pass 4 Test12= 4.62D-15 1.28D-09 XBig12= 1.13D-10 1.89D-06. 3 vectors produced by pass 5 Test12= 4.62D-15 1.28D-09 XBig12= 5.31D-15 9.07D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 334 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 102.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 108.252 7.333 106.903 -2.880 -2.756 92.966 152.671 17.727 178.019 -8.024 -14.488 151.462 (Enter /mnt/data/applications/G09/g09/l716.exe) PT751.700S 2018-02-16T21:24:20.000+01:00 -65.45905 -18.73247 -9.95006 -9.90522 -9.89816 -9.87735 -9.87117 -9.86632 -9.86581 -5.07770 -3.49049 -3.48708 -3.48687 -0.88545 -0.71139 -0.65539 -0.63687 -0.61060 -0.60723 -0.55455 -0.50030 -0.45524 -0.40345 -0.39549 -0.37729 -0.36663 -0.35897 -0.35335 -0.35030 -0.34470 -0.33815 -0.33415 -0.33281 -0.31585 -0.30416 -0.27109 -0.26898 -0.23617 -0.22788 -0.20561 -0.03423 0.05358 0.06270 0.07670 0.08200 0.10217 0.11500 0.11668 0.12379 0.13305 0.14614 0.14892 0.15567 0.16514 0.17592 0.18208 0.18772 0.18833 0.19690 0.19911 0.20472 0.20744 0.20882 0.23647 0.25341 0.25626 0.25831 0.26450 0.27670 0.28915 0.29646 0.30489 0.31986 0.32924 0.34663 0.36422 0.36672 0.39035 0.39898 0.40267 0.41481 0.45801 0.47568 0.49605 0.50334 0.52085 0.54210 0.57286 0.58326 0.61544 0.77027 0.83819 0.84092 0.87063 0.88864 0.90125 0.92851 0.94838 0.97646 0.98891 1.03174 1.05303 1.06365 1.08416 1.09383 1.10666 1.11007 1.12296 1.13217 1.16527 1.17395 1.18750 1.20786 1.26639 1.29410 1.37280 1.66379 4.97379 4.99722 5.04104 5.58666 22.39810 22.54914 22.59816 22.60470 22.61551 22.64323 22.68678 41.53306 142.93310 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Si O C C C C C C C H H H H H H H H H H H H H H H H 1.399198 -0.596123 -1.056989 -1.032276 -1.037966 -0.038344 -0.696515 -0.024312 -0.603724 0.247839 0.239056 0.241886 0.244706 0.225562 0.250778 0.230123 0.250771 0.242414 0.185623 0.231078 0.221100 0.209616 0.231357 0.219338 0.215804 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 Si O C C C C C C C 1.399198 -0.596123 -0.328208 -0.311231 -0.314657 0.147279 -0.034721 0.207045 -0.168582 0.00000 3.50368548e-02 -4.59467456e-01 2.40973053e-01 1.08251969e+02 7.33307873e+00 1.06902908e+02 -2.87958134e+00 -2.75608940e+00 9.29659563e+01 -19.7414 -7.3219 0.0028 0.0029 0.0030 7.1216 31.6166 65.3388 81.8561 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.0330 65.1342 81.8262 106.9461 124.0360 143.0329 154.1494 174.2195 189.9257 203.3058 220.9800 236.6018 264.9467 302.0594 326.7789 370.2218 470.1199 582.1431 658.4922 690.1572 696.8435 703.9761 741.0801 802.6374 814.5017 837.0095 909.8267 911.8726 921.2788 947.8185 950.7207 976.2407 1009.9981 1060.7792 1116.9147 1179.0472 1271.5677 1291.5861 1296.2293 1303.1188 1307.4200 1309.2657 1379.0121 1426.6184 1435.4736 1446.0600 1446.9490 1448.6287 1450.8210 1457.1649 1463.9953 1472.9450 1648.8394 2938.7367 2981.3758 2982.6368 2988.1455 2988.5774 3079.3896 3081.5504 3083.5832 3090.5460 3091.1151 3091.4642 3095.1087 3096.4484 3096.8620 3097.6111 3190.9171 3.0246 3.4264 2.9775 1.0208 2.7564 1.0627 1.0291 2.5086 2.4498 2.4134 1.0666 2.6175 3.1016 2.1879 2.5081 2.7844 4.1783 3.6820 2.7024 2.6958 2.1053 2.7998 1.1708 1.3976 1.4187 1.8572 1.5731 1.5442 1.5580 1.6629 1.7053 1.4216 1.1521 2.6713 2.3610 2.1720 1.2928 1.2082 1.2000 1.2582 1.2425 1.1940 1.2290 1.1955 1.0543 1.0520 1.0542 1.0492 1.0489 1.0515 1.0469 1.0507 4.6301 1.0847 1.0345 1.0343 1.0345 1.0346 1.0636 1.0961 1.0969 1.0985 1.0975 1.0978 1.0955 1.0990 1.0987 1.0982 1.1138 0.0017 0.0086 0.0117 0.0069 0.0250 0.0128 0.0144 0.0449 0.0521 0.0588 0.0307 0.0863 0.1283 0.1176 0.1578 0.2249 0.5441 0.7352 0.6904 0.7565 0.6023 0.8175 0.3788 0.5305 0.5545 0.7666 0.7672 0.7565 0.7791 0.8802 0.9081 0.7982 0.6925 1.7710 1.7354 1.7790 1.2316 1.1875 1.1879 1.2588 1.2513 1.2059 1.3770 1.4335 1.2800 1.2961 1.3005 1.2973 1.3008 1.3155 1.3220 1.3431 7.4164 5.5195 5.4175 5.4214 5.4423 5.4447 5.9425 6.1324 6.1449 6.1820 6.1788 6.1817 6.1832 6.2085 6.2083 6.2087 6.6816 0.0612 2.2868 0.2769 0.0192 0.1793 0.0054 0.0153 0.4821 0.2905 1.5453 0.2096 5.4148 7.3866 3.3565 7.2071 10.8496 6.0396 0.0755 29.9390 13.2553 0.6844 9.8300 0.1073 19.7329 19.6365 4.8750 104.4851 99.7771 103.7661 278.3262 15.5840 83.4903 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