Gaussian 09 GINC-KIMIK2033 CBGUSER 000087472 EM64L-G09RevD.01 15-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 191.04379999999992 0 1 AuxInfo=1/0/N:6,9,10,7,8,1,2,4,5,3/E:(2,3)(4,5)(6,7)(8,9)/rA:22ClClSiOOCCCCCHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s1s7;s2s8;s3;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17743.inp" -scrdir="/scratch/" chk=000087472.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 000087472 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 28 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 27.9769284 15.9949146 15.9949146 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 3 3 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 3 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 9 10 4 5 6 11 7 8 12 13 14 9 15 16 10 17 18 19 20 21 22 1.782 1.782 1.6707 1.6702 1.8585 1.4852 1.4203 1.4204 1.0941 1.0941 1.0941 1.5175 1.0972 1.098 1.5175 1.0975 1.0979 1.0934 1.0938 1.0934 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 6 3 3 3 3 3 12 12 13 4 4 4 9 9 15 5 5 5 10 10 17 1 1 1 7 7 19 2 2 2 8 8 21 3 3 3 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 5 6 11 6 11 11 7 8 12 13 14 13 14 14 9 15 16 15 16 16 10 17 18 17 18 18 7 19 20 19 20 20 8 21 22 21 22 22 110.5942 111.6466 107.3052 112.243 107.5823 107.1992 119.2149 119.5191 111.1624 110.8404 110.9483 107.8343 107.9989 107.9183 109.7217 110.0468 110.4605 108.421 109.7513 108.4005 109.73 109.8466 110.479 108.7121 109.6598 108.3785 110.8163 108.0315 106.7374 111.1132 110.8417 109.1572 110.8143 108.0413 106.7405 111.1116 110.8352 109.1548 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 11 4 6 11 4 4 4 5 5 5 11 11 11 3 3 3 3 3 3 4 4 4 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 8 8 8 12 13 14 12 13 14 12 13 14 9 15 16 10 17 18 1 19 20 1 19 20 1 19 20 2 21 22 2 21 22 2 21 22 65.7428 -60.0027 -177.1877 54.5908 -179.9995 -62.3077 64.7538 -175.3276 -55.4446 -60.0779 59.8407 179.7237 -177.9973 -58.0787 61.8044 179.9967 60.778 -58.8776 179.9998 60.5414 -58.9712 60.9301 -178.9514 -57.3905 -178.8573 -58.7388 62.8221 -60.622 59.4965 -178.9426 60.9296 -178.9419 -57.3895 -178.9193 -58.7907 62.7617 -60.5921 59.5364 -178.9112 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 108 132 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 21564 LenC2= 4192 LenP2D= 13022. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 5.87D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00418 0.00536 0.00554 0.01314 0.01659 0.02586 0.03397 0.04587 0.05439 0.05640 0.05678 0.05704 0.05890 0.06060 0.06146 0.06172 0.06262 0.06382 0.07723 0.10092 0.11198 0.11264 0.12181 0.13746 0.14116 0.15860 0.16001 0.16006 0.16068 0.16185 0.16404 0.17590 0.17767 0.19781 0.20045 0.22105 0.22161 0.22331 0.23933 0.25005 0.25549 0.27607 0.28025 0.32016 0.32993 0.33938 0.34056 0.34201 0.34319 0.34345 0.34361 0.34382 0.34434 0.34745 0.34885 0.35252 0.39710 0.40272 0.42807 0.43885 RFO step: Lambda=-8.11396332D-07. 1 2 3 0.00224054 0.00000291 0.00000000 0.00000203 0.00000078 0.00000078 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 3.57477 3.57615 3.27440 3.27496 3.56397 2.83862 2.75187 2.75107 2.08639 2.08704 2.08647 2.87416 2.10248 2.09421 2.87380 2.10235 2.09416 2.08123 2.07782 2.08105 2.07793 1.94053 1.99280 1.77133 1.81128 1.95924 1.99446 2.23298 2.22578 1.93468 1.92541 1.93712 1.87929 1.89552 1.89019 1.90074 1.90865 1.95197 1.87423 1.93303 1.89350 1.89985 1.90759 1.95364 1.87536 1.93329 1.89235 1.94963 1.84021 1.83717 1.94642 1.94133 1.94392 1.94740 1.84141 1.83611 1.94757 1.94235 1.94364 0.87042 -1.17162 2.95707 0.82925 2.97920 -1.14156 1.11740 -3.08581 -0.99065 -0.99786 1.08212 -3.10590 -3.13716 -1.05718 1.03798 -2.65713 1.58280 -0.51497 -2.62997 1.60971 -0.48698 1.22600 -3.00284 -0.82120 -2.99215 -0.93781 1.24384 -0.92750 1.12684 -2.97470 1.21136 -3.01668 -0.83375 -3.00790 -0.95275 1.23018 -0.94381 1.11134 -2.98892 0.00010 0.00011 -0.00017 -0.00027 -0.00004 -0.00001 -0.00024 -0.00009 -0.00001 -0.00004 -0.00001 0.00007 -0.00005 0.00001 0.00003 -0.00006 -0.00001 -0.00005 0.00000 -0.00006 -0.00001 0.00000 -0.00008 0.00004 0.00009 -0.00001 -0.00005 0.00016 0.00004 -0.00006 0.00009 -0.00001 0.00000 0.00001 -0.00003 0.00003 -0.00001 0.00001 -0.00005 0.00000 0.00001 -0.00011 0.00002 0.00005 0.00006 -0.00001 -0.00001 0.00006 -0.00007 -0.00003 0.00009 -0.00005 -0.00001 -0.00008 0.00000 0.00002 0.00010 -0.00002 -0.00002 0.00002 -0.00004 0.00004 0.00003 -0.00001 -0.00001 0.00000 0.00002 0.00003 -0.00002 0.00000 0.00001 -0.00005 -0.00002 -0.00001 -0.00004 0.00000 -0.00001 0.00002 -0.00001 -0.00004 0.00001 0.00002 0.00004 -0.00001 0.00000 0.00002 -0.00003 -0.00002 0.00000 -0.00003 -0.00002 0.00002 -0.00003 -0.00002 0.00002 -0.00001 0.00000 0.00004 0.00023 0.00008 -0.00019 -0.00040 -0.00016 -0.00006 -0.00057 -0.00034 -0.00015 -0.00008 0.00006 0.00004 -0.00009 0.00009 0.00023 -0.00013 0.00009 -0.00010 0.00002 -0.00005 -0.00005 0.00019 -0.00077 0.00013 0.00098 0.00011 -0.00068 0.00116 0.00055 0.00032 0.00067 -0.00100 0.00040 -0.00005 -0.00033 -0.00001 0.00023 0.00014 -0.00048 0.00003 0.00006 -0.00042 0.00010 0.00031 0.00060 -0.00032 -0.00026 0.00057 0.00005 -0.00035 0.00029 -0.00051 -0.00005 -0.00052 0.00030 -0.00037 0.00075 -0.00011 -0.00011 -0.00054 -0.00141 -0.00025 -0.00032 -0.00054 -0.00066 -0.00025 0.00089 0.00028 -0.00071 0.00043 -0.00018 -0.00113 0.00000 -0.00061 -0.00200 -0.00155 -0.00187 0.00045 -0.00009 -0.00004 0.00011 0.00075 0.00051 0.00011 0.00075 0.00051 -0.00008 0.00055 0.00032 -0.00101 -0.00049 -0.00014 -0.00078 -0.00026 0.00008 -0.00091 -0.00038 -0.00004 0.00032 0.00046 -0.00036 -0.00049 -0.00003 0.00003 -0.00042 -0.00009 0.00006 -0.00007 0.00002 0.00014 -0.00001 -0.00004 -0.00008 -0.00005 -0.00003 -0.00004 0.00001 -0.00012 0.00003 -0.00021 -0.00033 0.00006 0.00054 0.00003 -0.00013 0.00061 0.00011 -0.00019 0.00057 -0.00023 0.00007 -0.00017 -0.00006 0.00020 -0.00009 0.00015 -0.00008 0.00003 -0.00022 -0.00019 0.00015 -0.00008 0.00007 -0.00002 0.00008 -0.00043 -0.00038 -0.00004 0.00046 0.00010 0.00022 -0.00021 -0.00027 0.00020 0.00018 -0.00008 0.00018 0.00080 0.00047 0.00077 0.00016 -0.00001 0.00020 -0.00041 -0.00008 0.00008 -0.00034 0.00000 0.00015 -0.00067 -0.00034 -0.00018 0.00081 0.00085 0.00109 -0.00049 -0.00055 -0.00071 0.00126 0.00081 0.00152 0.00122 0.00076 0.00148 0.00092 0.00047 0.00118 0.00046 0.00009 0.00040 0.00057 0.00021 0.00051 0.00070 0.00034 0.00065 0.00056 0.00054 -0.00055 -0.00088 -0.00019 -0.00003 -0.00099 -0.00043 -0.00009 -0.00014 0.00008 0.00018 -0.00010 0.00005 0.00015 -0.00018 0.00006 -0.00014 0.00003 -0.00017 -0.00001 -0.00002 -0.00110 0.00018 0.00152 0.00014 -0.00081 0.00177 0.00066 0.00013 0.00124 -0.00122 0.00047 -0.00022 -0.00038 0.00019 0.00014 0.00030 -0.00056 0.00006 -0.00016 -0.00061 0.00025 0.00023 0.00068 -0.00034 -0.00017 0.00014 -0.00033 -0.00039 0.00076 -0.00041 0.00017 -0.00074 0.00003 -0.00017 0.00093 -0.00019 0.00007 0.00026 -0.00094 0.00052 -0.00016 -0.00055 -0.00046 -0.00066 0.00081 0.00036 -0.00105 0.00042 -0.00003 -0.00180 -0.00033 -0.00079 -0.00119 -0.00070 -0.00079 -0.00004 -0.00065 -0.00074 0.00138 0.00156 0.00204 0.00133 0.00151 0.00199 0.00084 0.00102 0.00150 -0.00055 -0.00040 0.00025 -0.00021 -0.00005 0.00060 -0.00020 -0.00004 0.00060 3.57532 3.57669 3.27385 3.27407 3.56377 2.83859 2.75088 2.75064 2.08630 2.08690 2.08655 2.87434 2.10239 2.09427 2.87394 2.10218 2.09421 2.08109 2.07785 2.08088 2.07791 1.94052 1.99170 1.77152 1.81279 1.95938 1.99364 2.23475 2.22644 1.93481 1.92665 1.93590 1.87976 1.89530 1.88980 1.90093 1.90879 1.95226 1.87367 1.93309 1.89334 1.89925 1.90784 1.95387 1.87603 1.93296 1.89217 1.94978 1.83988 1.83678 1.94718 1.94092 1.94408 1.94667 1.84143 1.83594 1.94850 1.94216 1.94371 0.87068 -1.17256 2.95759 0.82908 2.97866 -1.14203 1.11674 -3.08499 -0.99029 -0.99891 1.08255 -3.10593 -3.13896 -1.05751 1.03719 -2.65832 1.58210 -0.51576 -2.63001 1.60906 -0.48773 1.22738 -3.00129 -0.81916 -2.99082 -0.93630 1.24583 -0.92666 1.12786 -2.97320 1.21081 -3.01707 -0.83349 -3.00811 -0.95280 1.23078 -0.94402 1.11129 -2.98832 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000271 0.000060 0.008754 0.002241 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.134650e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 3 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 9 10 4 5 6 11 7 8 12 13 14 9 15 16 10 17 18 19 20 21 22 1.8917 1.8924 1.7327 1.733 1.886 1.5021 1.4562 1.4558 1.1041 1.1044 1.1041 1.5209 1.1126 1.1082 1.5207 1.1125 1.1082 1.1013 1.0995 1.1012 1.0996 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 4 4 4 5 5 6 3 3 3 3 3 12 12 13 4 4 4 9 9 15 5 5 5 10 10 17 1 1 1 7 7 19 2 2 2 8 8 21 3 3 3 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 5 6 11 6 11 11 7 8 12 13 14 13 14 14 9 15 16 15 16 16 10 17 18 17 18 18 7 19 20 19 20 20 8 21 22 21 22 22 111.1843 114.1788 101.49 103.7784 112.2559 114.274 127.9404 127.5281 110.849 110.3178 110.989 107.6754 108.6054 108.2997 108.9044 109.3579 111.8394 107.3852 110.7546 108.4895 108.8536 109.2971 111.9353 107.45 110.7696 108.4234 111.7058 105.436 105.2619 111.5216 111.2298 111.3782 111.5779 105.5049 105.2015 111.5876 111.2885 111.3625 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 5 6 11 4 6 11 4 4 4 5 5 5 11 11 11 3 3 3 3 3 3 4 4 4 15 15 15 16 16 16 5 5 5 17 17 17 18 18 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 7 7 7 8 8 8 12 13 14 12 13 14 12 13 14 9 15 16 10 17 18 1 19 20 1 19 20 1 19 20 2 21 22 2 21 22 2 21 49.8714 -67.129 169.4277 47.5123 170.6959 -65.4068 64.0222 -176.8036 -56.7598 -57.1731 62.0011 -177.955 -179.7462 -60.572 59.4718 -152.2425 90.6879 -29.5058 -150.6862 92.2295 -27.902 70.2446 -172.0503 -47.0513 -171.4376 -53.7325 71.2665 -53.1418 64.5633 -170.4377 69.4058 -172.8427 -47.7703 -172.3398 -54.5884 70.4841 -54.0765 63.6749 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 191.04379999999992 AuxInfo=1/0/N:6,9,10,7,8,1,2,4,5,3/E:(2,3)(4,5)(6,7)(8,9)/rA:22ClClSiOOCCCCCHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s1s7;s2s8;s3;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.828708 0.000000 4.589663 4.589531 0.000000 3.052077 5.012626 1.670671 0.000000 4.970574 3.052272 1.670185 2.746569 0.000000 5.890020 5.558052 1.858545 2.921660 2.931509 0.000000 2.720365 4.860597 2.669181 1.420258 3.331531 3.417425 0.000000 4.674566 2.720342 2.673018 3.237532 1.420446 4.264581 3.847352 0.000000 1.781967 5.899875 3.985389 2.403065 4.683836 4.787692 1.517550 4.909005 0.000000 5.740025 1.781987 3.987317 4.632549 2.403330 5.306297 4.985654 1.517541 6.043161 0.000000 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2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74381 1.22407 0.97353 1.01245 1.08114 0.91921 1.80189 1.79166 1.79514 0.22765 0.22823 0.22804 0.90976 0.78278 0.82595 0.95513 0.71939 0.79038 0.74381 1.22407 0.97350 1.01249 1.08069 0.91945 1.80269 1.80211 1.78393 0.22761 0.22761 0.22872 0.91957 0.91317 0.68597 0.97537 0.94476 0.54833 0.74954 1.22057 0.89584 1.08483 0.83517 0.29006 1.97122 1.97605 1.97947 0.01368 0.00998 0.00734 0.35225 0.43909 0.50931 0.09020 0.09527 0.23066 1.13218 0.85971 0.91632 0.94425 1.19085 1.21110 1.08628 0.43637 0.44020 0.34591 1.13217 0.85972 0.91445 0.94480 1.18373 1.08749 1.21921 0.43517 0.32736 0.47030 1.17408 0.81445 0.70562 0.82403 0.92474 0.93685 0.93647 0.25378 0.27143 0.24226 1.17434 0.81429 0.74476 0.56318 0.92338 0.91534 0.77913 0.10813 0.10762 0.06595 1.17434 0.81430 0.74547 0.56173 0.92080 0.80086 0.89371 0.09074 0.05115 0.13787 1.17431 0.81410 0.73029 0.77225 0.93208 0.83177 0.89038 0.16738 0.12623 0.18266 1.17432 0.81411 0.73073 0.76836 0.93634 0.96064 0.75698 0.16677 0.24050 0.06792 0.50665 0.59729 0.50567 0.24008 0.50373 0.22854 0.50375 0.23622 0.52004 0.27248 0.51687 0.24702 0.51869 0.27212 0.51609 0.24470 0.51258 0.23322 0.51163 0.21667 0.51258 0.23331 0.51178 0.21722 -0.4751 2.0444 0.1514 2.1043 -80.3289 -83.1458 -82.1928 -4.1178 -14.1878 1.7963 1.5603 -1.2567 -0.3036 -4.1178 -14.1878 1.7963 -11.0736 52.7009 -0.1330 6.2216 19.6157 -6.9242 -3.4831 7.1884 -3.4063 12.4448 -2232.9678 -1382.9404 -413.5387 -39.6075 -181.6435 -43.9480 30.5938 -93.3486 28.7856 -650.7077 -461.2067 -305.6349 16.5168 -45.9030 -2.4519 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 191.04379999999992 AuxInfo=1/0/N:6,9,10,7,8,1,2,4,5,3/E:(2,3)(4,5)(6,7)(8,9)/rA:22ClClSiOOCCCCCHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s1s7;s2s8;s3;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.381273 0.000000 4.525538 4.489247 0.000000 3.255607 4.524095 1.732739 0.000000 4.565731 3.241936 1.733032 2.859387 0.000000 6.094384 5.232874 1.885971 3.039117 2.849064 0.000000 2.831943 3.963634 2.868064 1.456227 3.482642 3.782455 0.000000 3.985104 2.830317 2.862950 3.458316 1.455804 4.275604 3.877940 0.000000 1.891685 4.663647 4.062540 2.422607 4.605410 5.220812 1.520940 4.608130 0.000000 4.662598 1.892417 4.053019 4.577161 2.421341 5.089438 4.601203 1.520747 5.326429 0.000000 5.003692 5.694309 1.502130 2.509127 2.689186 2.853516 3.921562 3.478202 4.789188 4.900642 0.000000 6.133654 4.731016 2.501606 3.326610 3.042993 1.104071 3.638509 4.413099 5.153654 4.932966 3.762269 0.000000 6.916754 5.670483 2.494612 3.964339 3.076229 1.104414 4.790123 4.517213 6.216643 5.265862 3.144640 1.783018 0.000000 6.499706 6.157937 2.503534 3.274439 3.823927 1.104114 4.056555 5.199048 5.405267 6.107795 3.147656 1.793291 1.790125 0.000000 3.797990 4.616049 3.370153 2.105353 4.190629 3.754778 1.112585 4.813925 2.135961 5.448245 4.476459 3.465982 4.837290 3.814477 0.000000 2.967675 2.886787 3.014338 2.132936 3.057235 3.860508 1.108210 3.331382 2.176228 3.746405 4.269493 3.512623 4.758471 4.387786 1.802222 0.000000 4.637547 3.798620 3.375375 4.170817 2.104166 4.826313 4.815064 1.112517 5.452514 2.136599 3.553167 5.140405 4.881620 5.726865 5.768307 4.385655 0.000000 2.907280 2.973440 3.001128 3.018818 2.133717 4.644669 3.318335 1.108179 3.744337 2.176226 3.545601 4.788970 5.094776 5.428757 4.371787 2.902889 1.801394 0.000000 2.429086 4.835574 4.975679 3.389411 5.386689 5.942080 2.180646 5.348215 1.101340 5.825617 5.829821 5.702264 6.964877 6.119326 2.446608 2.565774 6.266681 4.505609 0.000000 2.425382 5.686193 4.319283 2.596287 5.174478 5.481957 2.175629 5.262322 1.099534 6.172952 4.767784 5.577898 6.490920 5.476325 2.558936 3.092491 5.985337 4.382839 1.817902 0.000000 4.808682 2.430676 4.966197 5.346638 3.389503 6.144404 5.323244 2.181227 5.803830 1.101245 5.654353 6.021161 6.314619 7.143150 6.245485 4.487344 2.453774 2.560942 6.252681 6.652575 0.000000 5.694168 2.425206 4.322598 5.164165 2.600857 5.025964 5.274670 2.176237 6.187832 1.099592 5.186571 4.829523 4.997524 6.108330 6.002275 4.405173 2.555043 3.093799 6.688120 7.019280 1.817702 0.000000 0.6991739 0.6435528 0.4158757 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= 146 146 146 146 146 MxSgAt= 22 MxSgA2= 22. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 21564 LenC2= 4250 LenP2D= 13172. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 6.80D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 147 147 147 147 147 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1556.79963367536 -1556.84343873336 -0.043805058005 -1557.02169304913 -0.178254315769 -1557.02727314519 -0.005580096061 -1557.03911774644 -0.011844601251 -1557.03928603653 -0.000168290089 -1557.03930553987 -0.000019503344 -1557.03930753839 -0.000001998517 -1557.03939956945 -0.000092031061 -1557.03939980202 -0.000000232572 -1557.03939976096 0.000000041069 -1557.03939984706 -0.000000086108 -1557.03939984817 -0.000000001108 -1557.03939984833 -0.000000000155 -1557.03939984836 -0.000000000033 -1557.03939984835 0.000000000011 -1557.03939985 16 1.552692577434e+03 -5.363459663828e+03 1.416671238471e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531833. IVT= 86082 IEndB= 86082 NGot= 939524096 MDV= 878646164 LenX= 878646164 LenY= 878623819 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.86905795e-01 8.04333585e-01 5.95783251e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 17 14 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.007304379 -0.030964379 -0.022784488 -0.002256227 -0.012548027 0.037243757 0.000394045 0.044552403 -0.022130438 -0.017243009 -0.009223970 -0.015222571 0.017825720 0.003588572 0.020359417 0.004153384 -0.001935403 0.009727964 -0.011012041 -0.012215093 0.011649077 0.010181447 -0.016148510 -0.003837873 -0.007031014 0.022652372 0.015343698 0.003846969 0.010696506 -0.026485544 -0.002928958 -0.002771136 -0.009386572 -0.000171506 0.001279794 0.008182122 0.004845895 0.003909028 -0.000220968 -0.005409597 0.001720117 -0.003189044 -0.003621913 0.005391601 0.008849239 0.005201821 -0.004544235 0.004950816 0.001739943 -0.000224175 -0.010672077 -0.005094812 -0.006114434 -0.001044806 -0.000477916 -0.001307693 0.005688621 -0.002868547 0.004352149 -0.001228664 0.000021303 -0.004321082 -0.004000070 0.002600634 0.004175594 -0.001791594 0.044552403 0.012430441 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1557.06250569115 -1557.06254195784 -0.000036266694 -1557.06254125845 0.000000699388 -1557.06254258864 -0.000001330182 -1557.06254260759 -0.000000018950 -1557.06254261100 -0.000000003411 -1557.06254261137 -0.000000000377 -1557.06254261139 -0.000000000020 -1557.06254261140 -0.000000000004 -1557.06254261 9 1.551762373083e+03 -5.375776613189e+03 1.423656132612e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531833. IVT= 86082 IEndB= 86082 NGot= 939524096 MDV= 878646164 LenX= 878646164 LenY= 878623819 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.683227 -100.682475 -65.504582 -18.759270 -18.759173 -9.962662 -9.961833 -9.956176 -9.955873 -9.885692 -9.161897 -9.161139 -6.987580 -6.986848 -6.974301 -6.973700 -6.973529 -6.972929 -5.122505 -3.535149 -3.533072 -3.530746 -0.922874 -0.907708 -0.765606 -0.763387 -0.673488 -0.667142 -0.638559 -0.562483 -0.554751 -0.495540 -0.456592 -0.431465 -0.423693 -0.408482 -0.398497 -0.382316 -0.376727 -0.374080 -0.362453 -0.349902 -0.337602 -0.337043 -0.316625 -0.279897 -0.258080 -0.257040 -0.248355 -0.247517 -0.237543 -0.236220 -0.230639 -0.026971 -0.024980 0.021245 0.025490 0.045888 0.079771 0.095814 0.100398 0.107068 0.121974 0.128010 0.137390 0.147316 0.153794 0.162324 0.167458 0.171221 0.182548 0.185747 0.196002 0.200823 0.245820 0.254238 0.265596 0.273185 0.281073 0.287075 0.292922 0.306307 0.307488 0.317719 0.320131 0.351294 0.369859 0.407170 0.430307 0.454787 0.461605 0.479359 0.504813 0.601154 0.611683 0.668560 0.692769 0.710622 0.716964 0.753496 0.756092 0.769371 0.800957 0.834723 0.844832 0.866762 0.877518 0.926475 0.958144 0.960116 0.994564 1.024215 1.029191 1.045219 1.057625 1.074908 1.089364 1.095172 1.129644 1.144560 1.147180 1.185315 1.217632 1.253515 1.550057 1.635148 4.868403 4.937612 4.940494 5.517903 5.903236 5.911690 5.925043 5.925853 5.948732 5.950426 8.658522 8.664041 22.451948 22.456425 22.574995 22.583035 22.593938 41.465204 41.514036 142.844153 217.529950 217.536333 137.017165 137.017165 92.156032 29.119091 29.119089 15.960266 15.960298 15.957559 15.957551 15.955337 21.398295 21.398305 20.479781 20.479764 20.497013 20.497946 20.497044 20.497967 13.061450 12.096719 12.099318 12.102171 2.522535 2.604515 2.411463 2.468918 2.127544 2.185948 1.426793 1.743354 1.750027 1.558810 1.476097 1.189809 1.206515 1.209106 1.418784 1.350856 1.297104 1.230245 1.095485 1.550052 1.759963 1.844412 1.390236 1.986530 2.299184 2.249117 2.275229 2.287168 2.249922 2.186775 2.203369 2.389502 2.402834 2.085850 1.701085 1.195145 1.396710 1.455218 1.351357 1.198363 1.576246 1.274166 1.505601 1.229680 1.199276 1.124916 1.279407 1.241192 1.364786 1.444857 1.466396 1.538289 1.286658 1.367255 1.539329 1.388487 1.345970 1.487288 1.566806 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7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74382 1.22405 0.97383 1.01253 1.08083 0.92718 1.79827 1.79419 1.79501 0.22812 0.22848 0.22846 0.86091 0.80904 0.81913 0.90104 0.82404 0.82918 0.74382 1.22405 0.97383 1.01254 1.08062 0.92725 1.79923 1.80183 1.78643 0.22805 0.22797 0.22907 0.87299 0.90538 0.71059 0.92279 0.96864 0.66539 0.74956 1.22056 0.89609 1.08541 0.83598 0.31743 1.96858 1.97425 1.97909 0.01462 0.01095 0.00760 0.33332 0.41812 0.50239 0.08315 0.12449 0.24158 1.13225 0.85970 0.91903 0.93934 1.18785 1.15631 1.10768 0.47398 0.43108 0.38224 1.13225 0.85970 0.91812 0.94494 1.16786 1.04092 1.24283 0.45376 0.32621 0.51069 1.17413 0.81449 0.70514 0.82934 0.91836 0.92664 0.92485 0.24306 0.26111 0.25677 1.17441 0.81430 0.74618 0.57962 0.95560 0.83684 0.79323 0.15378 0.05809 0.08030 1.17441 0.81431 0.74642 0.57959 0.94016 0.74951 0.89603 0.13647 0.04231 0.11389 1.17448 0.81409 0.73763 0.76397 0.88964 0.83365 0.86146 0.16605 0.12380 0.17543 1.17448 0.81409 0.73801 0.76229 0.89853 0.95207 0.73361 0.16104 0.21256 0.09221 0.49737 0.60011 0.50045 0.23799 0.50029 0.23984 0.50105 0.25267 0.51175 0.27886 0.50788 0.24967 0.51148 0.27616 0.50769 0.24938 0.50865 0.24182 0.50744 0.21710 0.50861 0.24118 0.50764 0.21800 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 Cl Cl Si O O C C C C C H H H H H H H H H H H H -0.078126 -0.080470 1.236818 -0.589454 -0.597276 -1.053875 -0.192343 -0.193098 -0.540200 -0.538885 -0.097478 0.261562 0.259873 0.246276 0.209392 0.242441 0.212354 0.242927 0.249527 0.275465 0.250212 0.274356 0.00000 2.09449511e-02 6.66893455e-01 5.42428612e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0532 1.6951 0.1379 1.7015 -76.3295 -83.8021 -81.5839 -2.5471 -11.7003 1.5754 4.2423 -3.2302 -1.0121 -2.5471 -11.7003 1.5754 11.8767 54.4450 0.7707 10.5072 -0.8340 2.0813 0.6117 7.8837 -1.6749 12.7138 -1434.9962 -1637.1695 -491.2478 -40.7583 -103.3462 -67.9039 45.0417 -72.2156 54.5452 -544.8107 -345.5503 -361.8608 22.2028 -44.9482 -5.6212 0 -1557.0625426 3.973E-9 8.994E-5 3.1540757,-2.401606,-0.7524697,-1.893695,-8.6988581,1.1713053 C01 [X(C5H12Cl2O2Si1)] 0.020945 0.6668935 0.0542429 @ 0.000008161 -0.000076701 -0.000055292 -0.000065442 -0.000004302 0.000099722 0.000154651 -0.000249885 0.000059927 0.000161269 -0.000012442 0.000234541 -0.000215700 0.000003740 -0.000023222 0.000055782 0.000028585 -0.000107579 0.000045484 0.000240411 -0.000247801 -0.000020317 0.000116995 -0.000086280 -0.000093960 0.000030920 0.000235777 0.000086286 -0.000073897 -0.000161310 -0.000008085 0.000028889 0.000017447 -0.000029627 -0.000025370 -0.000019749 -0.000043343 0.000016323 0.000030849 0.000019957 -0.000003820 -0.000011507 0.000001780 -0.000028307 -0.000038718 -0.000007116 -0.000000772 0.000022919 -0.000054841 -0.000005678 0.000044658 0.000014623 -0.000020870 0.000019456 -0.000009937 -0.000008189 -0.000069998 0.000020583 0.000019677 -0.000031908 -0.000000079 0.000026006 0.000077926 -0.000020131 -0.000001313 0.000010140 191.04379999999992 AuxInfo=1/0/N:6,9,10,7,8,1,2,4,5,3/E:(2,3)(4,5)(6,7)(8,9)/rA:22ClClSiOOCCCCCHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s1s7;s2s8;s3;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000087472 EM64L-G09RevD.01 15-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C5H12Cl2O2Si)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 191.04379999999992 0 1 AuxInfo=1/0/N:6,9,10,7,8,1,2,4,5,3/E:(2,3)(4,5)(6,7)(8,9)/rA:22ClClSiOOCCCCCHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s1s7;s2s8;s3;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14911.inp" -scrdir="/scratch/" chk=000087472-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 000087472 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 28 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 27.9769284 15.9949146 15.9949146 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 3 3 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000310 0.000094 0.073289 0.019901 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.421676e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 843.2956077641 148 324 148 53 53 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 191.04379999999992 AuxInfo=1/0/N:6,9,10,7,8,1,2,4,5,3/E:(2,3)(4,5)(6,7)(8,9)/rA:22ClClSiOOCCCCCHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s1s7;s2s8;s3;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.381274 0.000000 4.525538 4.489247 0.000000 3.255607 4.524095 1.732739 0.000000 4.565731 3.241936 1.733033 2.859388 0.000000 6.094383 5.232874 1.885971 3.039117 2.849064 0.000000 2.831943 3.963634 2.868064 1.456226 3.482642 3.782455 0.000000 3.985103 2.830316 2.862951 3.458316 1.455805 4.275603 3.877940 0.000000 1.891685 4.663647 4.062539 2.422606 4.605410 5.220812 1.520939 4.608129 0.000000 4.662597 1.892416 4.053020 4.577161 2.421341 5.089438 4.601202 1.520747 5.326428 0.000000 5.003691 5.694309 1.502130 2.509127 2.689186 2.853516 3.921562 3.478202 4.789188 4.900642 0.000000 6.133653 4.731015 2.501606 3.326610 3.042992 1.104072 3.638509 4.413099 5.153652 4.932965 3.762268 0.000000 6.916754 5.670482 2.494612 3.964339 3.076229 1.104414 4.790123 4.517213 6.216643 5.265862 3.144639 1.783018 0.000000 6.499706 6.157937 2.503534 3.274440 3.823927 1.104114 4.056556 5.199048 5.405266 6.107795 3.147655 1.793291 1.790125 0.000000 3.797990 4.616049 3.370153 2.105353 4.190630 3.754778 1.112586 4.813925 2.135960 5.448245 4.476459 3.465982 4.837290 3.814477 0.000000 2.967675 2.886787 3.014338 2.132936 3.057235 3.860508 1.108210 3.331382 2.176228 3.746405 4.269493 3.512622 4.758471 4.387787 1.802222 0.000000 4.637546 3.798620 3.375375 4.170817 2.104166 4.826313 4.815064 1.112518 5.452514 2.136600 3.553167 5.140405 4.881619 5.726865 5.768307 4.385655 0.000000 2.907279 2.973440 3.001129 3.018818 2.133718 4.644669 3.318335 1.108180 3.744336 2.176226 3.545601 4.788971 5.094776 5.428758 4.371787 2.902890 1.801394 0.000000 2.429086 4.835574 4.975678 3.389410 5.386689 5.942080 2.180646 5.348214 1.101340 5.825617 5.829820 5.702263 6.964877 6.119326 2.446607 2.565774 6.266681 4.505609 0.000000 2.425382 5.686193 4.319283 2.596286 5.174478 5.481958 2.175629 5.262321 1.099534 6.172952 4.767784 5.577898 6.490920 5.476325 2.558936 3.092491 5.985337 4.382839 1.817901 0.000000 4.808683 2.430676 4.966197 5.346638 3.389503 6.144404 5.323244 2.181226 5.803830 1.101245 5.654352 6.021161 6.314619 7.143151 6.245485 4.487344 2.453774 2.560942 6.252681 6.652575 0.000000 5.694168 2.425205 4.322598 5.164165 2.600856 5.025964 5.274670 2.176237 6.187831 1.099592 5.186571 4.829523 4.997524 6.108330 6.002274 4.405172 2.555043 3.093799 6.688120 7.019279 1.817702 0.000000 C5H12Cl2O2Si 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 0 191.04379999999992 AuxInfo=1/0/N:6,9,10,7,8,1,2,4,5,3/E:(2,3)(4,5)(6,7)(8,9)/rA:22ClClSiOOCCCCCHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s1s7;s2s8;s3;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.6991739 0.6435528 0.4158757 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= 4656 NPrTT= 21564 LenC2= 4250 LenP2D= 13172. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 6.80D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 147 147 147 147 147 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1556.82564935448 -1556.84824846958 -0.022599115099 -1557.04144592332 -0.193197453740 -1557.04692188298 -0.005475959655 -1557.06215397832 -0.015232095346 -1557.06244674088 -0.000292762559 -1557.06248466762 -0.000037926743 -1557.06248769581 -0.000003028184 -1557.06250001672 -0.000012320907 -1557.06250020392 -0.000000187204 -1557.06250016109 0.000000042834 -1557.06250025753 -0.000000096440 -1557.06250025996 -0.000000002430 -1557.06250026015 -0.000000000197 -1557.06250026019 -0.000000000036 -1557.06250026018 0.000000000006 -1557.06250026 16 1.551762473955e+03 -5.375777092487e+03 1.423656510508e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532077. IVT= 86326 IEndB= 86326 NGot= 939524096 MDV= 878645920 LenX= 878645920 LenY= 878623575 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62452388. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 7.30D-15 1.45D-09 XBig12= 1.07D+02 3.51D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.30D-15 1.45D-09 XBig12= 9.77D+00 5.80D-01. 66 vectors produced by pass 2 Test12= 7.30D-15 1.45D-09 XBig12= 7.23D-02 3.28D-02. 66 vectors produced by pass 3 Test12= 7.30D-15 1.45D-09 XBig12= 1.30D-05 4.08D-04. 35 vectors produced by pass 4 Test12= 7.30D-15 1.45D-09 XBig12= 6.75D-10 2.64D-06. 3 vectors produced by pass 5 Test12= 7.30D-15 1.45D-09 XBig12= 1.14D-13 3.34D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 302 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 98.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 98.816 5.996 99.125 4.047 -9.418 98.391 139.824 5.872 145.106 7.794 -16.616 169.965 (Enter /mnt/data/applications/G09/g09/l716.exe) PT674.600S 2017-06-15T14:41:05.000+02:00 -100.68322 -100.68247 -65.50458 -18.75925 -18.75916 -9.96266 -9.96182 -9.95617 -9.95588 -9.88570 -9.16190 -9.16114 -6.98758 -6.98685 -6.97430 -6.97370 -6.97353 -6.97293 -5.12250 -3.53514 -3.53307 -3.53074 -0.92286 -0.90770 -0.76561 -0.76339 -0.67349 -0.66714 -0.63856 -0.56248 -0.55475 -0.49554 -0.45659 -0.43146 -0.42369 -0.40848 -0.39849 -0.38231 -0.37672 -0.37408 -0.36245 -0.34990 -0.33760 -0.33704 -0.31663 -0.27989 -0.25807 -0.25704 -0.24835 -0.24751 -0.23754 -0.23621 -0.23063 -0.02696 -0.02498 0.02125 0.02548 0.04587 0.07980 0.09582 0.10042 0.10709 0.12197 0.12800 0.13739 0.14732 0.15381 0.16233 0.16744 0.17122 0.18256 0.18575 0.19600 0.20083 0.24585 0.25427 0.26559 0.27319 0.28108 0.28708 0.29293 0.30633 0.30750 0.31774 0.32015 0.35128 0.36983 0.40720 0.43032 0.45481 0.46158 0.47934 0.50473 0.60115 0.61171 0.66857 0.69278 0.71063 0.71698 0.75350 0.75609 0.76938 0.80092 0.83472 0.84484 0.86677 0.87751 0.92647 0.95815 0.96012 0.99456 1.02420 1.02920 1.04520 1.05762 1.07491 1.08937 1.09517 1.12962 1.14456 1.14718 1.18531 1.21762 1.25352 1.55005 1.63514 4.86840 4.93763 4.94050 5.51791 5.90325 5.91170 5.92507 5.92588 5.94874 5.95043 8.65852 8.66404 22.45195 22.45643 22.57500 22.58304 22.59394 41.46522 41.51405 142.84416 217.52995 217.53634 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 Cl Cl Si O O C C C C C H H H H H H H H H H H H -0.078145 -0.080485 1.236322 -0.589415 -0.597297 -1.053822 -0.192295 -0.193001 -0.540134 -0.538799 -0.097278 0.261566 0.259881 0.246288 0.209378 0.242453 0.212339 0.242898 0.249531 0.275466 0.250207 0.274345 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Cl Cl Si O O C C C C C -0.078145 -0.080485 1.139044 -0.589415 -0.597297 -0.286088 0.259536 0.262235 -0.015137 -0.014247 0.00000 -5.29256548e-01 -3.94693231e-01 1.11303829e-01 9.88156272e+01 5.99606984e+00 9.91245850e+01 4.04725839e+00 -9.41758938e+00 9.83913408e+01 -11.1783 -10.2395 -1.8886 -0.0012 0.0006 0.0014 29.6679 34.0961 44.0399 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.3765 33.5395 44.0072 53.8437 92.3850 105.1640 125.4622 142.4778 154.9581 204.9587 250.4390 261.2631 303.0683 355.7782 418.9132 427.5838 587.4226 597.0455 610.2556 657.9429 687.6544 761.3782 784.7226 884.2651 887.6705 907.3037 916.1053 954.5407 958.1169 1020.6388 1023.7560 1100.9983 1110.2834 1174.5370 1175.2059 1227.4612 1229.5578 1296.4709 1298.0730 1322.3512 1375.6055 1377.4204 1425.8919 1426.4747 1439.8131 1446.7701 1464.6565 1471.2595 2147.7145 2938.7436 2941.2300 2996.4923 3016.8224 3018.8899 3059.0648 3059.6803 3100.9574 3105.3268 3146.5057 3146.9024 13.9196 4.7972 6.3395 6.1492 3.8842 3.7681 3.8441 1.1789 3.3583 3.1549 3.0087 2.4263 3.4898 3.7156 3.1354 3.5287 5.1104 5.2139 3.5789 3.3471 1.6464 1.4143 1.5989 1.6541 1.7788 1.6609 1.3273 2.1300 2.0297 1.9517 1.9192 4.1125 4.5564 1.1861 1.1826 1.1568 1.1626 1.1760 1.1834 1.2018 1.2727 1.2703 1.1072 1.1070 1.0494 1.0479 1.0759 1.0738 1.0426 1.0609 1.0609 1.0348 1.1004 1.1006 1.0580 1.0581 1.0978 1.0988 1.1102 1.1103 0.0071 0.0032 0.0072 0.0105 0.0195 0.0246 0.0357 0.0141 0.0475 0.0781 0.1112 0.0976 0.1889 0.2771 0.3242 0.3801 1.0390 1.0950 0.7853 0.8537 0.4587 0.4830 0.5801 0.7621 0.8258 0.8056 0.6563 1.1435 1.0978 1.1979 1.1851 2.9372 3.3093 0.9641 0.9623 1.0269 1.0356 1.1646 1.1749 1.2381 1.4190 1.4199 1.3263 1.3272 1.2817 1.2923 1.3599 1.3695 2.8335 5.3980 5.4074 5.4744 5.9005 5.9099 5.8334 5.8364 6.2196 6.2429 6.4762 6.4783 1.0207 2.0779 4.0752 5.5910 1.8770 1.4665 3.1956 2.3811 11.3867 9.3574 3.6461 7.0694 7.6942 34.9468 2.0179 5.8702 26.8568 31.6011 0.9958 23.7822 7.2475 65.3201 93.2597 7.1520 4.4397 209.8026 122.9021 24.8249 90.7104 52.4886 86.7637 111.9274 168.7624 0.5545 2.5466 0.9301 1.9935 9.8416 28.8296 53.8707 12.7370 8.9784 9.5601 13.2658 8.8447 8.7416 11.6049 4.0863 143.4580 72.9895 39.6319 5.1804 2.0676 5.0636 40.1510 14.6054 9.3282 9.8522 9.3835 11.0518 17 17 14 8 8 6 6 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