Gaussian 09 GINC-KIMIK2021 CBGUSER 000075362 EM64L-G09RevD.01 10-Jun-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 135.6027 0 1 AuxInfo=1/0/N:5,6,7,4,8,3,1,2/E:(1,2,3)/rA:23ClSiCCCCCCHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s2;s1s4;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13750.inp" -scrdir="/scratch/" chk=000075362.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000075362 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 28 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 27.9769284 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 3 0 0 0 0 0 0 0 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 (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 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 3 5 6 7 4 9 10 8 11 12 13 14 15 16 17 18 19 20 21 22 23 1.7787 1.8753 1.8753 1.8753 1.8751 1.533 1.0965 1.0968 1.5239 1.0975 1.0975 1.094 1.0939 1.0942 1.0941 1.0938 1.0941 1.0941 1.094 1.094 1.0941 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 5 5 6 2 2 2 4 4 9 3 3 3 8 8 11 2 2 2 13 13 14 2 2 2 16 16 17 2 2 2 19 19 20 1 1 1 4 4 22 2 2 2 2 2 2 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 8 8 8 5 6 7 6 7 7 4 9 10 9 10 10 8 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 4 22 23 22 23 23 109.45 109.4751 109.4871 109.4642 109.4767 109.4742 115.3945 108.3487 107.9407 109.1767 109.0569 106.5644 111.0172 109.951 109.997 109.6187 109.3043 106.8594 110.6718 110.8447 110.6218 108.2496 108.2176 108.1375 110.5882 110.9139 110.6744 108.0978 108.195 108.2719 110.6752 110.6803 110.6836 108.2336 108.2365 108.2384 110.4252 107.6155 107.701 111.1893 111.1575 108.6141 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 6 7 7 7 3 3 3 6 6 6 7 7 7 3 3 3 5 5 5 7 7 7 3 3 3 5 5 5 6 6 6 2 2 2 9 9 9 10 10 10 3 3 3 11 11 11 12 12 12 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 4 9 10 4 9 10 4 9 10 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 8 11 12 8 11 12 8 11 12 1 22 23 1 22 23 1 22 23 -62.4752 60.2451 175.2755 57.5056 -179.7741 -64.7437 177.5213 -59.7583 55.2721 -58.3348 61.7851 -178.2686 -178.3222 -58.2024 61.7439 61.675 -178.2051 -58.2588 177.3123 -62.768 57.427 -62.7156 57.204 177.3991 57.2886 177.2083 -62.5966 -60.0372 59.957 179.9628 179.9757 -60.0301 59.9757 59.9791 179.9733 -60.0209 -178.031 60.4944 -56.921 59.6902 -61.7845 -179.1998 -56.3806 -177.8552 64.7294 179.4329 60.0456 -61.0933 -58.898 -178.2853 60.5758 57.9162 -61.4711 177.39 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 128 138 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3741 NPrTT= 17231 LenC2= 3510 LenP2D= 11425. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 3.55D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00096 0.00331 0.00451 0.01094 0.01096 0.01123 0.03666 0.03741 0.04197 0.04914 0.05041 0.05377 0.05451 0.05552 0.05639 0.05943 0.05954 0.05988 0.06009 0.06025 0.06029 0.08412 0.08751 0.12001 0.12458 0.14044 0.14652 0.14876 0.15929 0.15991 0.16000 0.16000 0.16000 0.16001 0.16003 0.16010 0.16032 0.16295 0.18435 0.19872 0.20978 0.20993 0.21315 0.22012 0.22229 0.25601 0.31458 0.31833 0.33957 0.34019 0.34040 0.34144 0.34315 0.34337 0.34338 0.34345 0.34348 0.34350 0.34357 0.34362 0.34370 0.34438 0.36580 RFO step: Lambda=-1.27745123D-08. 1 2 0.00083811 0.00000043 0.00000033 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 3.59269 3.65108 3.62123 3.62089 3.62106 2.93512 2.09811 2.09825 2.89000 2.09092 2.09090 2.08990 2.08947 2.08974 2.08981 2.08954 2.08988 2.08979 2.08972 2.08974 2.08103 2.08100 1.91058 1.91073 1.89286 1.91349 1.91840 1.91762 1.99032 1.88908 1.88744 1.91816 1.91924 1.85433 1.93323 1.92577 1.92690 1.90422 1.90453 1.86783 1.94129 1.94414 1.93315 1.88382 1.88040 1.87837 1.93235 1.94561 1.94125 1.87812 1.88009 1.88371 1.93958 1.93942 1.93722 1.88309 1.88106 1.88097 1.93491 1.83331 1.83324 1.96367 1.96333 1.92662 -1.03701 1.10352 3.10547 1.06092 -3.08174 -1.07979 -3.13006 -0.98953 1.01242 -1.02736 1.07506 -3.11808 -3.12360 -1.02117 1.06887 1.04997 -3.13079 -1.04075 3.10311 -1.08993 1.01334 -1.08393 1.00622 3.10949 1.02615 3.11630 -1.06361 -1.04345 1.05371 -3.13657 -3.13161 -1.03445 1.05845 1.04445 -3.14158 -1.04867 -3.13924 1.03349 -1.02763 1.01939 -1.09107 3.13099 -1.01601 -3.12647 1.09559 -3.13638 1.09964 -1.08952 -1.01321 -3.06038 1.03364 1.02202 -1.02514 3.06888 -0.00001 0.00002 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00023 0.00003 0.00005 0.00006 -0.00012 -0.00002 -0.00003 0.00006 -0.00001 0.00000 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00007 -0.00002 0.00000 -0.00002 -0.00002 -0.00001 -0.00010 -0.00008 -0.00014 0.00015 0.00010 0.00008 -0.00003 0.00006 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00012 0.00006 0.00005 0.00004 -0.00007 -0.00004 -0.00003 0.00005 0.00005 0.00006 -0.00001 -0.00002 -0.00010 0.00009 0.00003 0.00003 0.00001 -0.00002 0.00000 0.00000 -0.00005 0.00006 0.00106 0.00113 0.00110 0.00106 0.00113 0.00110 0.00104 0.00111 0.00108 -0.00011 -0.00005 -0.00009 -0.00012 -0.00006 -0.00010 -0.00008 -0.00002 -0.00006 0.00046 0.00045 0.00047 0.00052 0.00050 0.00052 0.00047 0.00046 0.00048 0.00023 0.00032 0.00027 0.00016 0.00025 0.00020 0.00020 0.00029 0.00025 -0.00015 -0.00015 -0.00018 -0.00008 -0.00008 -0.00011 -0.00033 -0.00033 -0.00036 0.00015 0.00016 0.00012 0.00019 0.00020 0.00017 0.00019 0.00021 0.00017 -0.00005 -0.00002 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00005 0.00002 0.00008 -0.00002 -0.00008 -0.00005 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00007 0.00002 0.00001 -0.00004 -0.00003 -0.00003 0.00002 0.00006 -0.00007 0.00001 -0.00002 -0.00001 -0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00003 0.00005 -0.00007 -0.00001 -0.00001 0.00000 -0.00004 0.00002 0.00002 0.00000 0.00002 -0.00003 0.00010 0.00012 0.00013 0.00012 0.00014 0.00015 0.00012 0.00014 0.00015 0.00034 0.00040 0.00039 0.00030 0.00036 0.00035 0.00042 0.00048 0.00047 0.00046 0.00045 0.00047 0.00052 0.00051 0.00054 0.00038 0.00037 0.00040 0.00030 0.00034 0.00033 0.00024 0.00028 0.00027 0.00034 0.00038 0.00037 0.00004 0.00003 0.00005 0.00003 0.00003 0.00004 0.00002 0.00001 0.00003 -0.00018 -0.00018 -0.00017 -0.00014 -0.00014 -0.00013 -0.00021 -0.00021 -0.00020 -0.00009 0.00021 0.00005 0.00008 0.00007 -0.00012 -0.00002 -0.00002 0.00007 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00012 0.00000 0.00008 -0.00004 -0.00009 -0.00006 -0.00010 -0.00009 -0.00014 0.00017 0.00008 0.00009 0.00004 0.00008 -0.00001 -0.00006 -0.00003 -0.00002 0.00002 0.00005 -0.00019 0.00006 0.00003 0.00003 -0.00009 -0.00002 -0.00002 0.00004 0.00004 0.00006 0.00001 0.00003 -0.00016 0.00008 0.00002 0.00003 -0.00003 0.00000 0.00002 0.00001 -0.00003 0.00003 0.00116 0.00125 0.00123 0.00119 0.00127 0.00126 0.00116 0.00125 0.00123 0.00022 0.00035 0.00030 0.00018 0.00030 0.00025 0.00034 0.00046 0.00041 0.00092 0.00090 0.00094 0.00104 0.00102 0.00106 0.00085 0.00083 0.00088 0.00053 0.00066 0.00061 0.00040 0.00052 0.00047 0.00055 0.00067 0.00062 -0.00011 -0.00012 -0.00013 -0.00005 -0.00006 -0.00007 -0.00031 -0.00031 -0.00033 -0.00003 -0.00002 -0.00004 0.00005 0.00006 0.00004 -0.00002 -0.00001 -0.00003 3.59260 3.65129 3.62127 3.62096 3.62113 2.93500 2.09809 2.09823 2.89007 2.09092 2.09090 2.08989 2.08945 2.08975 2.08981 2.08954 2.08987 2.08978 2.08970 2.08975 2.08102 2.08100 1.91070 1.91073 1.89294 1.91345 1.91830 1.91756 1.99022 1.88900 1.88729 1.91833 1.91933 1.85442 1.93327 1.92584 1.92688 1.90417 1.90451 1.86781 1.94130 1.94419 1.93297 1.88388 1.88043 1.87840 1.93226 1.94559 1.94123 1.87816 1.88013 1.88377 1.93959 1.93944 1.93706 1.88317 1.88108 1.88100 1.93488 1.83331 1.83326 1.96368 1.96330 1.92665 -1.03585 1.10477 3.10671 1.06210 -3.08046 -1.07853 -3.12890 -0.98828 1.01365 -1.02714 1.07541 -3.11778 -3.12342 -1.02087 1.06912 1.05031 -3.13032 -1.04033 3.10403 -1.08903 1.01429 -1.08290 1.00723 3.11055 1.02700 3.11714 -1.06273 -1.04292 1.05437 -3.13596 -3.13122 -1.03393 1.05892 1.04499 -3.14091 -1.04805 -3.13935 1.03338 -1.02776 1.01933 -1.09113 3.13092 -1.01632 -3.12678 1.09527 -3.13641 1.09962 -1.08957 -1.01316 -3.06031 1.03368 1.02200 -1.02515 3.06884 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000006 0.003184 0.000838 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.164513e-08 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 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 3 5 6 7 4 9 10 8 11 12 13 14 15 16 17 18 19 20 21 22 23 1.9012 1.9321 1.9163 1.9161 1.9162 1.5532 1.1103 1.1103 1.5293 1.1065 1.1065 1.1059 1.1057 1.1058 1.1059 1.1057 1.1059 1.1059 1.1058 1.1058 1.1012 1.1012 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 5 5 6 2 2 2 4 4 9 3 3 3 8 8 11 2 2 2 13 13 14 2 2 2 16 16 17 2 2 2 19 19 20 1 1 1 4 4 22 2 2 2 2 2 2 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 8 8 8 5 6 7 6 7 7 4 9 10 9 10 10 8 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 4 22 23 22 23 23 109.4681 109.4768 108.453 109.635 109.9161 109.8718 114.0369 108.2366 108.1421 109.9026 109.9645 106.2454 110.7659 110.3382 110.4032 109.104 109.1218 107.0188 111.2275 111.3909 110.7616 107.9348 107.739 107.6229 110.7152 111.4753 111.2253 107.6083 107.7212 107.9287 111.1298 111.1203 110.9947 107.8932 107.7766 107.7718 110.8622 105.0407 105.0368 112.5101 112.4903 110.387 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 6 6 6 7 7 7 3 3 3 6 6 6 7 7 7 3 3 3 5 5 5 7 7 7 3 3 3 5 5 5 6 6 6 2 2 2 9 9 9 10 10 10 3 3 3 11 11 11 12 12 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 4 9 10 4 9 10 4 9 10 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 8 11 12 8 11 12 8 11 12 1 22 23 1 22 23 1 22 -59.4162 63.2273 177.9305 60.786 -176.5704 -61.8673 -179.3394 -56.6959 58.0073 -58.8636 61.5967 -178.6527 -178.9691 -58.5089 61.2418 60.1588 -179.381 -59.6303 177.7949 -62.4481 58.0604 -62.1049 57.6521 178.1606 58.794 178.551 -60.9405 -59.7851 60.3732 -179.7121 -179.4282 -59.2698 60.6449 59.8424 -179.9993 -60.0846 -179.8649 59.2147 -58.879 58.4066 -62.5138 179.3925 -58.2131 -179.1334 62.7729 -179.7014 63.0048 -62.4251 -58.0529 -175.3467 59.2234 58.5574 -58.7365 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 135.6027 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H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|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 0.74380 1.22408 0.97361 1.01199 1.07945 0.92041 1.79114 1.79477 1.80306 0.22829 0.22805 0.22756 0.77544 0.82126 0.92467 0.71971 0.79200 0.96877 0.74952 1.22059 0.89588 1.08525 0.79775 0.26283 1.97565 1.97585 1.97595 0.00997 0.00988 0.00987 0.44364 0.44480 0.44511 0.12902 0.12319 0.14195 1.17416 0.81431 0.69927 0.78384 0.91988 0.90096 0.90896 0.18213 0.19909 0.22023 1.17427 0.81424 0.72382 0.59149 0.84132 0.89106 0.93921 -0.00093 0.14203 0.18891 1.17411 0.81442 0.70421 0.81946 0.91146 0.92567 0.94410 0.23222 0.24280 0.26493 1.17411 0.81442 0.70418 0.82031 0.91132 0.92860 0.94158 0.23302 0.24674 0.26237 1.17412 0.81441 0.70456 0.81845 0.93524 0.93436 0.91093 0.25741 0.25352 0.22116 1.17435 0.81408 0.73077 0.77490 0.79760 0.86727 0.97788 0.06660 0.12940 0.30115 0.51165 0.26202 0.51157 0.26460 0.51605 0.25536 0.51621 0.25486 0.50740 0.25764 0.50754 0.25336 0.50704 0.25400 0.50709 0.25323 0.50756 0.25302 0.50735 0.25761 0.50738 0.25706 0.50740 0.25688 0.50687 0.25509 0.51485 0.22688 0.51487 0.22637 -2.1354 -1.1635 0.0078 2.4318 -77.6417 -65.9671 -66.0000 -3.7784 0.0684 -0.0075 -7.7721 3.9025 3.8696 -3.7784 0.0684 -0.0075 -85.6893 -9.0309 -0.0601 -5.2848 -7.3455 0.2784 -7.4279 -9.8233 0.5308 0.3572 -2717.5177 -388.1563 -352.6652 -76.6719 1.4166 -29.7765 0.1398 1.7286 0.0091 -480.7267 -481.3544 -122.3152 -1.4922 -0.3877 -2.4629 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 135.6027 AuxInfo=1/0/N:5,6,7,4,8,3,1,2/E:(1,2,3)/rA:23ClSiCCCCCCHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s2;s1s4;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.753933 0.000000 4.245776 1.932068 0.000000 2.832689 2.930867 1.553198 0.000000 6.110926 1.916271 3.142109 3.595846 0.000000 6.132869 1.916091 3.142131 3.610696 3.132271 0.000000 7.336985 1.916181 3.122230 4.530921 3.137751 3.136753 0.000000 1.901169 4.302678 2.536850 1.529324 4.997432 5.005429 5.655736 0.000000 4.549317 2.511611 1.110274 2.195276 3.342987 4.085982 3.261932 2.772750 0.000000 4.553073 2.510322 1.110347 2.196128 4.085768 3.329579 3.271741 2.772195 1.776325 0.000000 2.980056 3.120929 2.198025 1.106470 3.137671 3.946856 4.827710 2.161188 2.555201 3.114273 0.000000 2.984993 3.118986 2.198846 1.106456 3.918705 3.153541 4.834827 2.161407 3.114234 2.558834 1.779092 0.000000 6.278688 2.535709 3.347273 3.892061 1.105928 4.099356 3.358219 5.097858 3.171996 4.344337 3.345843 4.473252 0.000000 5.517933 2.537766 3.372863 3.320104 1.105698 3.340286 4.104809 4.717219 3.693288 4.380139 2.634685 3.531872 1.788504 0.000000 7.133126 2.529295 4.107198 4.620399 1.105841 3.353436 3.346460 6.063521 4.343993 4.950252 4.181622 4.807188 1.786394 1.784885 0.000000 7.157833 2.528524 4.106641 4.635923 3.360065 1.105880 3.337550 6.072782 4.949787 4.329377 4.837878 4.197526 4.376360 3.661800 3.206924 0.000000 5.552570 2.538775 3.381511 3.345836 3.334526 1.105739 4.104624 4.736936 4.392209 3.686578 3.575622 2.656020 4.352176 3.165682 3.642275 1.784783 0.000000 6.299347 2.535506 3.340574 3.903031 4.099198 1.105917 3.363552 5.098691 4.334083 3.150358 4.495809 3.365909 4.974371 4.353132 4.374178 1.786213 1.788458 0.000000 7.511030 2.534256 3.329241 4.792639 4.102845 3.352844 1.105870 5.762528 3.558685 3.095918 5.309657 5.011828 4.371319 4.977703 4.364319 3.640578 4.375559 3.205432 0.000000 7.505500 2.534100 3.334128 4.790164 3.349063 4.101935 1.105831 5.764161 3.091057 3.581469 4.994903 5.313802 3.194658 4.369293 3.645558 4.354880 4.977876 4.377364 1.788091 0.000000 8.223837 2.532395 4.093710 5.392265 3.358616 3.352748 1.105840 6.625672 4.286068 4.291177 5.585035 5.588940 3.672837 4.371642 3.192336 3.177587 4.364252 3.674183 1.786773 1.786688 0.000000 2.431824 4.653541 2.839173 2.200245 5.686158 5.166201 5.820988 1.101232 3.178348 2.621945 3.098165 2.525007 5.854672 5.512606 6.711629 6.267840 4.980580 5.019605 5.716076 5.997350 6.826977 0.000000 2.431758 4.651754 2.834191 2.199989 5.168589 5.691965 5.809946 1.101217 2.616809 3.169362 2.527505 3.098365 5.029325 4.976568 6.269896 6.719176 5.534579 5.848256 5.977614 5.706201 6.819200 1.808396 0.000000 2.6562927 0.4613167 0.4553994 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= 124 124 124 124 124 MxSgAt= 23 MxSgA2= 23. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3741 NPrTT= 17231 LenC2= 3496 LenP2D= 11304. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 4.07D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 124 124 124 124 124 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -986.276271818360 -986.386397093056 -0.110125274695 -986.615840674478 -0.229443581422 -986.615593403678 0.000247270800 -986.618470125695 -0.002876722017 -986.618594625440 -0.000124499745 -986.618597387905 -0.000002762465 -986.618791750097 -0.000194362192 -986.618791973806 -0.000000223709 -986.618791969265 0.000000004542 -986.618792000395 -0.000000031130 -986.618792000704 -0.000000000310 -986.618792000734 -0.000000000029 -986.618792000730 0.000000000004 -986.618792001 14 9.836348279759e+02 -3.385040489504e+03 8.884629494125e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103865. IVT= 67736 IEndB= 67736 NGot= 939524096 MDV= 907444360 LenX= 907444360 LenY= 907428043 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.40126971e-01 -4.57757083e-01 3.05645662e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 14 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.036106735 0.025218994 -0.000142197 -0.004323822 0.003599310 0.000285943 0.007281566 -0.004433914 -0.000285598 -0.002916735 -0.001334135 -0.000349509 -0.000002133 0.002228831 0.003216467 0.000224191 0.002085029 -0.003083241 -0.001654798 -0.003502418 -0.000188753 -0.025842569 -0.017825447 0.000616118 0.000146426 -0.006587075 0.006286655 0.000350546 -0.006648167 -0.006338797 0.001543539 0.003867297 0.004923497 0.001233132 0.004013672 -0.004791954 0.000226783 -0.003109225 0.007249736 0.004467901 0.006028850 0.001818716 -0.006174243 0.003810887 0.001402690 -0.006222188 0.003750901 -0.001509415 0.004499424 0.006242204 -0.001169795 0.000776699 -0.002564858 -0.007387959 -0.000743017 -0.005079691 -0.005816297 -0.001109530 -0.005455428 0.005482974 -0.007112152 0.002046505 -0.000116777 -0.000563560 -0.003083761 -0.004542959 -0.000192193 -0.003268360 0.004440456 0.036106735 0.007542427 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -986.627551964102 -986.627626095966 -0.000074131864 -986.627626207088 -0.000000111122 -986.627859841751 -0.000233634663 -986.627860054609 -0.000000212858 -986.627860082597 -0.000000027988 -986.627860143677 -0.000000061081 -986.627860144198 -0.000000000521 -986.627860144397 -0.000000000198 -986.627860144398 -0.000000000001 -986.627860144 10 9.829815532740e+02 -3.360144453482e+03 8.764011220576e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103865. IVT= 67736 IEndB= 67736 NGot= 939524096 MDV= 907444360 LenX= 907444360 LenY= 907428043 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= 8001 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 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 -100.675022 -65.436381 -9.949990 -9.908581 -9.888131 -9.872788 -9.872181 -9.872164 -9.153730 -6.979247 -6.966006 -6.965825 -5.057524 -3.467993 -3.467797 -3.467752 -0.762506 -0.697790 -0.644790 -0.611439 -0.611039 -0.596323 -0.536683 -0.433057 -0.421817 -0.378926 -0.376146 -0.372007 -0.359956 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-0.57378 0.23997 0.17341 0.68618 -0.02908 -0.26296 0.42575 -0.74534 -0.06571 0.70866 0.28844 -1.22363 -0.15050 -0.18875 -0.79035 0.70801 -0.50395 0.55177 -0.53759 -0.68882 -1.44119 -0.46497 -1.29550 -0.63071 0.34596 -0.01344 0.72166 0.46479 -0.18622 0.14708 -0.32737 0.00728 0.04241 -0.03993 -0.04081 0.20161 0.00375 0.06504 -0.02761 -0.12658 0.03065 -0.02163 0.10944 0.00306 0.02434 -0.00728 -0.00443 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 H 1S 2S 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|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 0.74382 1.22405 0.97392 1.01230 1.07925 0.92971 1.79024 1.79449 1.80281 0.22887 0.22855 0.22797 0.75765 0.81181 0.91701 0.75442 0.82568 0.98852 0.74953 1.22058 0.89611 1.08534 0.79972 0.30326 1.97432 1.97490 1.97502 0.01066 0.01036 0.01034 0.43161 0.43745 0.43762 0.13573 0.12302 0.14011 1.17425 0.81434 0.69839 0.79628 0.89487 0.88919 0.90230 0.19386 0.20098 0.21520 1.17430 0.81426 0.72429 0.60106 0.83174 0.88750 0.93739 -0.00685 0.13880 0.19078 1.17417 0.81445 0.70271 0.83209 0.90481 0.91544 0.92801 0.23525 0.24740 0.26858 1.17417 0.81445 0.70276 0.83178 0.90464 0.91733 0.92628 0.23490 0.25008 0.26595 1.17418 0.81445 0.70304 0.83045 0.92204 0.92091 0.90434 0.26079 0.25766 0.22590 1.17451 0.81404 0.73450 0.78489 0.76335 0.83367 0.97005 0.08159 0.14865 0.27630 0.50632 0.27385 0.50629 0.27405 0.51176 0.26206 0.51181 0.26210 0.50303 0.26377 0.50321 0.25944 0.50289 0.26018 0.50289 0.26028 0.50317 0.25958 0.50303 0.26385 0.50313 0.26345 0.50315 0.26338 0.50276 0.26202 0.51132 0.23273 0.51133 0.23292 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 Cl Si C C C C C C H H H H H H H H H H H H H H H -0.091062 1.284328 -0.779649 -0.293282 -1.022931 -1.022338 -1.013763 -0.581555 0.219825 0.219658 0.226184 0.226093 0.233202 0.237353 0.236926 0.236832 0.237244 0.233120 0.233420 0.233468 0.235223 0.255949 0.255753 0.00000 -1.03768538e+00 -4.99107531e-01 -3.97405064e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6375 -1.2686 -0.1010 2.9285 -79.6743 -65.8991 -65.9463 -4.3677 -0.4484 -0.0815 -9.1677 4.6075 4.5602 -4.3677 -0.4484 -0.0815 -100.7038 -10.9627 -3.5478 -7.0131 -10.2762 -2.6981 -9.1177 -10.0598 -0.5590 0.0043 -2887.2245 -407.0219 -364.4251 -92.7333 -27.3863 -39.9052 -2.0617 -20.6354 -1.4141 -502.6053 -503.5709 -126.7917 -1.1476 -7.1025 -6.9392 0 -986.6278601 6.388E-9 1.163E-5 -6.8159804,3.4255563,3.3904241,-3.2472551,-0.3333958,-0.060597 C01 [X(C6H15Cl1Si1)] -1.0376854 -0.4991075 -0.0397405 @ -0.000010398 0.000003078 -0.000008594 -0.000004019 0.000002700 0.000004923 0.000063107 -0.000011574 0.000001175 -0.000036612 -0.000001283 -0.000001937 0.000006500 0.000008235 0.000015513 -0.000000573 0.000005075 -0.000019146 -0.000005490 -0.000022985 0.000006865 0.000014890 -0.000002256 -0.000002088 -0.000008983 0.000007727 0.000002111 -0.000006326 0.000004184 0.000003659 0.000005648 0.000008520 -0.000005606 -0.000002004 0.000000452 -0.000005757 0.000006719 0.000007311 -0.000002989 -0.000009023 0.000008754 -0.000008697 -0.000008176 -0.000006844 -0.000008364 -0.000004839 -0.000006463 0.000005971 -0.000001865 -0.000011149 -0.000007058 -0.000011934 -0.000012869 0.000002072 0.000003718 -0.000005910 0.000012317 -0.000001516 0.000005247 0.000010443 0.000003276 0.000005257 0.000002060 0.000003100 0.000004324 0.000001264 0.000004799 0.000010468 0.000001865 135.6027 AuxInfo=1/0/N:5,6,7,4,8,3,1,2/E:(1,2,3)/rA:23ClSiCCCCCCHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s2;s1s4;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000075362 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C6H15ClSi)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 135.6027 0 1 AuxInfo=1/0/N:5,6,7,4,8,3,1,2/E:(1,2,3)/rA:23ClSiCCCCCCHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s2;s1s4;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24627.inp" -scrdir="/scratch/" chk=000075362-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 000075362 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 28 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 27.9769284 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 3 0 0 0 0 0 0 0 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 (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| 0.000093 0.000032 0.047105 0.014000 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.286402e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 514.1339119354 126 276 126 41 41 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 135.6027 AuxInfo=1/0/N:5,6,7,4,8,3,1,2/E:(1,2,3)/rA:23ClSiCCCCCCHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s2;s1s4;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.753934 0.000000 4.245775 1.932068 0.000000 2.832688 2.930867 1.553199 0.000000 6.110927 1.916272 3.142109 3.595847 0.000000 6.132869 1.916091 3.142131 3.610696 3.132271 0.000000 7.336985 1.916181 3.122230 4.530921 3.137751 3.136753 0.000000 1.901168 4.302678 2.536851 1.529323 4.997433 5.005429 5.655736 0.000000 4.549317 2.511611 1.110274 2.195276 3.342987 4.085981 3.261932 2.772750 0.000000 4.553073 2.510322 1.110346 2.196128 4.085769 3.329579 3.271741 2.772196 1.776325 0.000000 2.980056 3.120929 2.198026 1.106470 3.137672 3.946856 4.827710 2.161188 2.555201 3.114274 0.000000 2.984992 3.118986 2.198846 1.106456 3.918706 3.153541 4.834827 2.161408 3.114235 2.558834 1.779092 0.000000 6.278688 2.535709 3.347274 3.892061 1.105928 4.099356 3.358220 5.097859 3.171996 4.344337 3.345843 4.473252 0.000000 5.517934 2.537766 3.372864 3.320104 1.105699 3.340286 4.104809 4.717219 3.693287 4.380139 2.634685 3.531872 1.788504 0.000000 7.133127 2.529296 4.107199 4.620400 1.105841 3.353437 3.346460 6.063521 4.343993 4.950252 4.181623 4.807188 1.786393 1.784886 0.000000 7.157833 2.528524 4.106641 4.635923 3.360065 1.105881 3.337549 6.072783 4.949786 4.329377 4.837878 4.197526 4.376359 3.661800 3.206924 0.000000 5.552570 2.538775 3.381510 3.345836 3.334527 1.105739 4.104624 4.736936 4.392209 3.686577 3.575622 2.656019 4.352176 3.165683 3.642276 1.784784 0.000000 6.299347 2.535506 3.340574 3.903032 4.099199 1.105917 3.363552 5.098691 4.334083 3.150358 4.495809 3.365909 4.974372 4.353132 4.374179 1.786214 1.788458 0.000000 7.511030 2.534256 3.329241 4.792640 4.102846 3.352844 1.105870 5.762528 3.558686 3.095918 5.309658 5.011828 4.371320 4.977703 4.364319 3.640578 4.375558 3.205433 0.000000 7.505500 2.534100 3.334129 4.790165 3.349063 4.101935 1.105831 5.764162 3.091057 3.581469 4.994904 5.313803 3.194659 4.369294 3.645558 4.354880 4.977877 4.377365 1.788091 0.000000 8.223837 2.532395 4.093710 5.392266 3.358616 3.352749 1.105841 6.625673 4.286068 4.291177 5.585036 5.588941 3.672837 4.371643 3.192336 3.177587 4.364253 3.674184 1.786774 1.786687 0.000000 2.431824 4.653541 2.839172 2.200244 5.686158 5.166200 5.820987 1.101232 3.178347 2.621944 3.098164 2.525007 5.854672 5.512606 6.711629 6.267840 4.980579 5.019604 5.716075 5.997349 6.826977 0.000000 2.431758 4.651754 2.834191 2.199989 5.168591 5.691965 5.809946 1.101217 2.616810 3.169363 2.527506 3.098366 5.029326 4.976569 6.269897 6.719176 5.534579 5.848256 5.977614 5.706202 6.819200 1.808395 0.000000 C6H15ClSi 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 0 135.6027 AuxInfo=1/0/N:5,6,7,4,8,3,1,2/E:(1,2,3)/rA:23ClSiCCCCCCHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s2;s1s4;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.6562927 0.4613167 0.4553994 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= 3741 NPrTT= 17231 LenC2= 3496 LenP2D= 11304. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 4.07D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 124 124 124 124 124 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -986.306185351998 -986.402230303821 -0.096044951823 -986.622854943832 -0.220624640011 -986.621868623375 0.000986320458 -986.627471129779 -0.005602506404 -986.627702462352 -0.000231332573 -986.627706693195 -0.000004230843 -986.627853443878 -0.000146750682 -986.627853622184 -0.000000178306 -986.627853608302 0.000000013881 -986.627853647639 -0.000000039337 -986.627853648089 -0.000000000450 -986.627853648171 -0.000000000082 -986.627853648177 -0.000000000006 -986.627853648 14 9.829815980371e+02 -3.360144552111e+03 8.764011884905e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104077. IVT= 67948 IEndB= 67948 NGot= 939524096 MDV= 907444148 LenX= 907444148 LenY= 907427831 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33064215. 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 4.84D-15 1.39D-09 XBig12= 1.19D+02 3.83D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 4.84D-15 1.39D-09 XBig12= 7.96D+00 8.16D-01. 69 vectors produced by pass 2 Test12= 4.84D-15 1.39D-09 XBig12= 6.19D-02 3.36D-02. 68 vectors produced by pass 3 Test12= 4.84D-15 1.39D-09 XBig12= 1.99D-05 7.01D-04. 27 vectors produced by pass 4 Test12= 4.84D-15 1.39D-09 XBig12= 1.44D-09 6.00D-06. 2 vectors produced by pass 5 Test12= 4.84D-15 1.39D-09 XBig12= 1.36D-13 4.52D-08. 1 vectors produced by pass 6 Test12= 4.84D-15 1.39D-09 XBig12= 8.50D-17 1.41D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 305 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 123.413 -7.247 90.586 0.028 0.002 85.585 174.042 -17.112 146.868 0.030 0.008 136.186 (Enter /mnt/data/applications/G09/g09/l716.exe) PT587S 2017-06-10T10:59:32.000+02:00 -100.67502 -65.43638 -9.94999 -9.90858 -9.88813 -9.87279 -9.87219 -9.87216 -9.15373 -6.97925 -6.96600 -6.96582 -5.05753 -3.46799 -3.46780 -3.46775 -0.76250 -0.69779 -0.64479 -0.61144 -0.61104 -0.59632 -0.53668 -0.43306 -0.42181 -0.37893 -0.37614 -0.37201 -0.35996 -0.35849 -0.35357 -0.34427 -0.34175 -0.33809 -0.31414 -0.30286 -0.26393 -0.26256 -0.25801 -0.24208 -0.23854 -0.02041 0.05780 0.06252 0.06754 0.07638 0.09059 0.10523 0.11836 0.12550 0.13788 0.13943 0.14731 0.16385 0.16965 0.17218 0.18492 0.18748 0.19542 0.20425 0.20685 0.21396 0.22970 0.23747 0.24898 0.26663 0.27569 0.28083 0.28248 0.29133 0.29985 0.31904 0.32656 0.34849 0.39282 0.40322 0.41436 0.43051 0.46677 0.48735 0.50594 0.51531 0.54629 0.54804 0.61476 0.65464 0.71889 0.74843 0.84723 0.85586 0.86918 0.89470 0.91586 0.94612 0.99957 1.01788 1.02530 1.03138 1.03734 1.08938 1.09484 1.10637 1.10699 1.11701 1.15233 1.16377 1.18171 1.20594 1.21853 1.37677 5.00556 5.00674 5.05582 5.61551 5.91504 5.91750 5.93779 8.69325 22.49422 22.59095 22.60218 22.60764 22.60962 22.65408 142.97284 217.56982 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 Cl Si C C C C C C H H H H H H H H H H H H H H H -0.091073 1.284411 -0.779584 -0.293375 -1.022917 -1.022360 -1.013839 -0.581529 0.219816 0.219646 0.226198 0.226109 0.233182 0.237354 0.236899 0.236842 0.237259 0.233128 0.233431 0.233480 0.235223 0.255945 0.255756 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 Cl Si C C C C C C -0.091073 1.284411 -0.340122 0.158931 -0.315481 -0.315131 -0.311706 -0.069828 0.00000 -1.05565410e+00 4.61916984e-01 -2.56018706e-04 1.23412702e+02 -7.24691331e+00 9.05860555e+01 2.76696324e-02 2.15939566e-03 8.55846511e+01 -7.9532 -4.5750 -0.0029 -0.0025 0.0015 18.2157 35.1268 72.6101 73.7219 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.0221 72.5575 73.6763 101.8713 117.1461 129.3463 132.9149 162.7727 183.9739 190.4318 214.2051 227.3924 287.7951 355.4409 569.4989 644.9624 675.3176 692.6376 699.8858 719.6070 737.8141 769.9192 806.8417 830.9673 895.5065 900.2265 922.6506 982.3024 1011.9500 1061.3688 1082.8768 1189.4147 1247.3344 1261.4342 1290.8125 1291.2004 1299.4885 1306.5354 1326.9398 1437.4370 1443.2312 1445.7641 1447.1430 1453.1103 1456.0446 1459.1206 1461.5030 1480.1052 2962.7673 2978.1854 2978.5401 2979.8814 2997.6456 3016.9216 3045.9972 3058.1130 3079.9910 3080.3372 3081.4880 3082.8969 3083.1467 3083.2504 3130.6147 2.9786 3.8860 1.9984 1.2005 1.5260 1.0482 1.2108 3.2427 2.2701 2.8619 2.9229 2.3142 4.3304 3.8863 4.0644 5.3694 1.8456 3.2631 1.6566 2.9641 1.1678 1.1396 1.4371 1.3320 1.4477 1.5110 1.6168 1.3958 4.7500 3.2607 1.0356 1.2752 1.3068 1.2072 1.1523 1.1935 1.1421 1.1949 1.3393 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