Gaussian 09 GINC-KIMIK2019 CBGUSER 000144571 EM64L-G09RevD.01 19-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 395.9660000000001 0 1 AuxInfo=1/0/N:1,2,9;3,4,10;5,6,11;7,8,12/E:4*(1,2)/CRV:4*3.2/rA:12ClClClClClClClClSi2Si2Si2Si2/rB:;;;;;;;s1s2;s3s4;s5s6;s7s8;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28403.inp" -scrdir="/scratch/" chk=000144571.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 000144571 1 2 3 4 5 6 7 8 9 10 11 12 35 35 35 35 35 35 35 35 28 28 28 28 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 27.9769284 27.9769284 27.9769284 27.9769284 3 3 3 3 3 3 3 3 0 0 0 0 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 1 2 3 4 5 6 7 8 9 9 10 11 9 9 10 10 11 11 12 12 10 11 12 12 2.0278 2.024 2.0278 2.0238 2.0236 2.0276 2.0239 2.0277 2.2762 2.2762 2.276 2.2762 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 2 2 10 3 3 3 4 4 9 5 5 5 6 6 9 7 7 7 8 8 10 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 2 10 11 10 11 11 4 9 12 9 12 12 6 9 12 9 12 12 8 10 11 10 11 11 109.67 113.9598 114.0154 115.0992 115.0664 87.717 109.7511 113.9595 114.0628 114.9916 115.011 87.7307 109.8698 115.0336 115.0075 113.9524 113.8808 87.7255 109.711 114.9994 115.057 114.0357 113.9917 87.7224 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 2 2 2 11 11 11 1 1 1 2 2 2 10 10 10 3 3 3 4 4 4 9 9 9 5 5 5 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 3 4 12 3 4 12 3 4 12 5 6 12 5 6 12 5 6 12 7 8 11 7 8 11 7 8 11 7 8 10 7 8 10 7 8 10 -151.8016 -23.8396 92.799 -23.8564 104.1056 -139.2557 92.8579 -139.1801 -22.5414 150.6119 22.4462 -92.748 22.6447 -105.521 139.2847 -94.1001 137.7343 22.54 23.9274 151.9105 -92.76 -104.1498 23.8333 139.1628 139.2296 -92.7873 22.5421 -22.511 -150.5063 94.1229 105.563 -22.4323 -137.8031 -139.1754 92.8293 -22.5415 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 82 100 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 12 12 12 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= 7260 NPrTT= 29160 LenC2= 5256 LenP2D= 13065. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 2.23D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00103 0.03438 0.04161 0.04725 0.05604 0.06759 0.07866 0.07876 0.07884 0.08012 0.08669 0.09381 0.10114 0.10123 0.10827 0.12723 0.12750 0.13529 0.15547 0.16996 0.16998 0.19745 0.22024 0.24938 0.31573 0.31594 0.31706 0.31867 0.31988 0.31995 RFO step: Lambda=-3.70591614D-08. 1 2 0.00101259 0.00000047 0.00001001 0.00001000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 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 4.12190 4.09516 4.12216 4.09513 4.12243 4.09504 4.09514 4.12190 4.59024 4.59019 4.59024 4.59022 1.96520 1.89496 1.89342 2.05570 2.05800 1.55409 1.96535 1.89175 1.89346 2.05911 2.05678 1.55470 1.96540 1.89252 1.89081 2.05757 2.05994 1.55471 1.96520 2.05812 2.05564 1.89321 1.89511 1.55409 -2.72609 -0.46690 1.65122 -0.46700 1.79219 -2.37288 1.65115 -2.37285 -0.25473 2.72734 0.46868 -1.65269 0.46773 -1.79093 2.37088 -1.64842 2.37610 0.25473 0.46660 2.72612 -1.64951 -1.79220 0.46731 2.37487 2.37085 -1.65283 0.25473 -0.46821 -2.72739 1.65006 1.79088 -0.46831 -2.37404 -2.37300 1.65100 -0.25473 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00003 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00003 0.00000 -0.00001 0.00003 -0.00002 -0.00003 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00003 0.00002 0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00011 -0.00008 -0.00006 -0.00015 -0.00009 -0.00010 0.00001 0.00020 0.00020 0.00022 0.00019 0.00027 -0.00066 -0.00035 0.00052 -0.00001 0.00010 0.00027 0.00026 -0.00006 -0.00041 0.00006 -0.00019 0.00025 0.00004 0.00035 -0.00003 -0.00052 -0.00019 0.00026 0.00003 0.00046 -0.00034 -0.00065 0.00010 -0.00059 -0.00032 -0.00048 -0.00039 -0.00012 -0.00029 -0.00019 0.00008 -0.00009 0.00044 0.00009 0.00078 0.00041 0.00006 0.00076 -0.00026 -0.00061 0.00009 0.00049 0.00056 -0.00012 0.00012 0.00019 -0.00049 0.00070 0.00077 0.00009 -0.00028 -0.00042 -0.00004 -0.00006 -0.00021 0.00017 -0.00032 -0.00047 -0.00009 0.00002 0.00006 -0.00002 0.00005 -0.00002 0.00008 0.00006 0.00002 -0.00009 -0.00009 -0.00009 -0.00009 -0.00003 -0.00007 0.00003 0.00012 -0.00002 -0.00003 -0.00006 0.00021 0.00013 -0.00018 -0.00003 -0.00003 -0.00008 0.00020 0.00028 -0.00008 -0.00023 -0.00003 -0.00003 -0.00003 0.00012 0.00002 -0.00005 -0.00003 -0.00009 -0.00013 -0.00024 -0.00009 -0.00013 -0.00024 -0.00010 -0.00014 -0.00025 0.00003 0.00002 0.00033 0.00006 0.00005 0.00037 -0.00006 -0.00007 0.00025 0.00013 0.00009 0.00002 0.00012 0.00008 0.00001 0.00036 0.00032 0.00025 0.00000 -0.00002 -0.00002 -0.00004 -0.00006 -0.00006 -0.00023 -0.00025 -0.00025 0.00004 -0.00005 -0.00010 -0.00001 -0.00017 -0.00001 -0.00004 0.00003 0.00012 0.00011 0.00013 0.00009 0.00024 -0.00073 -0.00033 0.00063 -0.00004 0.00009 0.00021 0.00047 0.00007 -0.00060 0.00002 -0.00019 0.00015 0.00025 0.00065 -0.00010 -0.00075 -0.00018 0.00024 -0.00001 0.00057 -0.00032 -0.00070 0.00009 -0.00067 -0.00045 -0.00072 -0.00048 -0.00026 -0.00053 -0.00029 -0.00006 -0.00034 0.00047 0.00010 0.00112 0.00047 0.00010 0.00112 -0.00031 -0.00068 0.00034 0.00063 0.00065 -0.00010 0.00025 0.00027 -0.00047 0.00106 0.00108 0.00034 -0.00029 -0.00045 -0.00007 -0.00010 -0.00026 0.00012 -0.00055 -0.00071 -0.00034 4.12194 4.09511 4.12205 4.09512 4.12227 4.09503 4.09510 4.12193 4.59036 4.59030 4.59037 4.59031 1.96544 1.89422 1.89309 2.05633 2.05795 1.55419 1.96556 1.89222 1.89352 2.05851 2.05679 1.55451 1.96556 1.89277 1.89146 2.05746 2.05919 1.55453 1.96544 2.05811 2.05621 1.89289 1.89440 1.55418 -2.72676 -0.46735 1.65049 -0.46748 1.79193 -2.37341 1.65086 -2.37291 -0.25507 2.72781 0.46878 -1.65157 0.46820 -1.79083 2.37201 -1.64873 2.37542 0.25507 0.46723 2.72676 -1.64961 -1.79195 0.46758 2.37440 2.37191 -1.65175 0.25507 -0.46849 -2.72783 1.64999 1.79078 -0.46856 -2.37392 -2.37355 1.65029 -0.25507 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000013 0.003678 0.001013 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.034540e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 2 3 4 5 6 7 8 9 9 10 11 9 9 10 10 11 11 12 12 10 11 12 12 2.1812 2.1671 2.1814 2.167 2.1815 2.167 2.1671 2.1812 2.429 2.429 2.429 2.429 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 1 2 2 10 3 3 3 4 4 9 5 5 5 6 6 9 7 7 7 8 8 10 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 2 10 11 10 11 11 4 9 12 9 12 12 6 9 12 9 12 12 8 10 11 10 11 11 112.5975 108.5731 108.4851 117.783 117.9145 89.043 112.6063 108.3895 108.4871 117.9781 117.8447 89.0775 112.6094 108.4332 108.3355 117.8899 118.026 89.0783 112.5975 117.9214 117.7796 108.4729 108.5817 89.0427 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 1 2 2 2 11 11 11 1 1 1 2 2 2 10 10 10 3 3 3 4 4 4 9 9 9 5 5 5 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 3 4 12 3 4 12 3 4 12 5 6 12 5 6 12 5 6 12 7 8 11 7 8 11 7 8 11 7 8 10 7 8 10 7 8 -156.1935 -26.7516 94.6078 -26.7572 102.6847 -135.9559 94.6037 -135.9544 -14.595 156.265 26.8532 -94.6922 26.7989 -102.6129 135.8417 -94.4478 136.1405 14.595 26.7345 156.1949 -94.5101 -102.6855 26.775 136.07 135.8394 -94.7001 14.5949 -26.8263 -156.2679 94.5415 102.6097 -26.8319 -136.0225 -135.9628 94.5956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 395.9660000000001 AuxInfo=1/0/N:1,2,9;3,4,10;5,6,11;7,8,12/E:4*(1,2)/CRV:4*3.2/rA:12ClClClClClClClClSi2Si2Si2Si2/rB:;;;;;;;s1s2;s3s4;s5s6;s7s8;/rC:;;;;;;;;;;;; 0.000000 3.312334 0.000000 5.320847 4.030852 0.000000 4.027399 4.927540 3.313813 0.000000 5.326874 4.054438 4.479329 6.282726 0.000000 3.990395 4.926421 6.245425 6.306921 3.315917 0.000000 6.249650 6.344811 4.031222 4.926335 4.052478 4.925231 0.000000 4.427651 6.250962 5.323788 4.030125 5.325411 3.987203 3.312989 0.000000 2.027845 2.023954 3.611298 3.628923 3.629671 3.611063 4.909678 4.252391 0.000000 3.611356 3.631201 2.027781 2.023809 4.287617 4.888368 3.628996 3.612674 2.276161 0.000000 3.612553 3.630607 4.252160 4.908868 2.023617 2.027595 3.630276 3.611901 2.276234 3.154262 0.000000 4.251475 4.910898 3.613277 3.629185 3.629081 3.609538 2.023862 2.027718 3.154503 2.276014 2.276158 0.000000 0.2546655 0.2545535 0.2131208 -100.74217 -100.74201 -100.74110 -65.55805 -65.55803 -65.55803 -65.55797 -9.23263 -9.23190 -9.23166 -9.23159 -9.22411 -9.22409 -9.22394 -9.22298 -7.05573 -7.05500 -7.05478 -7.05471 -7.04708 -7.04706 -7.04690 -7.04595 -7.04564 -7.04494 -7.04489 -7.04469 -7.04462 -7.04416 -7.04392 -7.04385 -7.03706 -7.03704 -7.03689 -7.03648 -7.03647 -7.03631 -7.03594 -7.03535 -5.18847 -5.18843 -5.18841 -5.18836 -3.60083 -3.60079 -3.60077 -3.60073 -3.59951 -3.59908 -3.59906 -3.59860 -3.59509 -3.59467 -3.59464 -3.59428 -0.84512 -0.83575 -0.83557 -0.83060 -0.80752 -0.80428 -0.80422 -0.80187 -0.63033 -0.52738 -0.52736 -0.47807 -0.44257 -0.43408 -0.41610 -0.41568 -0.41208 -0.40148 -0.39816 -0.39785 -0.35071 -0.34854 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0.00259 0.00488 0.05679 0.00265 0.03782 0.04782 -0.01390 0.00170 -0.05580 -0.00305 -0.16622 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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 7 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 8 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 9 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 10 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 11 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 12 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|8 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|9 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|10 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|12 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ 0.74385 1.22400 0.97449 1.01150 1.07649 0.96852 1.79933 1.80034 1.78886 0.22735 0.22740 0.22771 0.88201 0.89349 0.75430 0.90624 0.93104 0.72674 0.74384 1.22402 0.97431 1.01172 1.07358 0.97337 1.79507 1.79831 1.79548 0.22758 0.22756 0.22731 0.82952 0.86796 0.83664 0.83058 0.89830 0.84615 0.74385 1.22400 0.97449 1.01151 1.07630 0.96869 1.80032 1.79929 1.78892 0.22740 0.22736 0.22771 0.89317 0.88145 0.75514 0.93105 0.90611 0.72817 0.74384 1.22402 0.97430 1.01172 1.07358 0.97331 1.79833 1.79515 1.79538 0.22755 0.22758 0.22731 0.86824 0.83059 0.83543 0.89834 0.83163 0.84432 0.74385 1.22400 0.97450 1.01145 1.07663 0.96940 1.80027 1.79919 1.78910 0.22738 0.22734 0.22767 0.89293 0.88050 0.75765 0.92906 0.90356 0.73036 0.74384 1.22402 0.97430 1.01175 1.07332 0.97277 1.79841 1.79535 1.79508 0.22758 0.22760 0.22735 0.86894 0.83264 0.83139 0.90078 0.83523 0.84091 0.74384 1.22402 0.97431 1.01172 1.07357 0.97337 1.79512 1.79829 1.79545 0.22759 0.22755 0.22731 0.83016 0.86768 0.83631 0.83162 0.89763 0.84575 0.74385 1.22400 0.97449 1.01150 1.07651 0.96854 1.79930 1.80036 1.78886 0.22735 0.22739 0.22771 0.88169 0.89376 0.75438 0.90566 0.93139 0.72684 0.74968 1.22035 0.89741 1.08159 0.82944 0.60238 1.97773 1.97931 1.97307 0.00558 0.00496 0.00743 0.51836 0.53979 0.46646 0.31600 0.35466 0.13042 0.74968 1.22035 0.89743 1.08156 0.82955 0.60301 1.97930 1.97774 1.97305 0.00496 0.00558 0.00743 0.53974 0.51840 0.46628 0.35462 0.31739 0.12935 0.74968 1.22035 0.89742 1.08156 0.82920 0.60373 1.97929 1.97772 1.97312 0.00498 0.00561 0.00737 0.53946 0.51799 0.46751 0.35449 0.31713 0.12730 0.74968 1.22035 0.89740 1.08159 0.82938 0.60248 1.97774 1.97930 1.97307 0.00558 0.00496 0.00742 0.51844 0.53977 0.46659 0.31701 0.35370 0.13021 -0.0074 0.0150 -0.0784 0.0802 -161.8295 -161.8473 -162.4031 0.0416 -0.0894 0.1400 0.1971 0.1794 -0.3765 0.0416 -0.0894 0.1400 0.0338 0.0512 -0.0421 -0.0713 0.0463 0.9937 0.0025 0.0067 -1.0974 2.6850 -2888.3907 -2886.6777 -1907.5185 -19.5337 -0.3754 19.7907 0.6197 -0.2263 0.4059 -991.0169 -812.0823 -811.9251 0.2401 -0.1658 0.1899 0 0 0 0 0 0 0 0 0 0 0 0 395.9660000000001 AuxInfo=1/0/N:1,2,9;3,4,10;5,6,11;7,8,12/E:4*(1,2)/CRV:4*3.2/rA:12ClClClClClClClClSi2Si2Si2Si2/rB:;;;;;;;s1s2;s3s4;s5s6;s7s8;/rC:;;;;;;;;;;;; 0.000000 3.617527 0.000000 5.560778 4.231795 0.000000 4.244281 5.366935 3.617811 0.000000 5.560567 4.237882 4.605446 6.661050 0.000000 4.239123 5.366914 6.663343 6.795399 3.617957 0.000000 6.666599 6.789058 4.239438 5.367040 4.230391 5.366899 0.000000 4.618702 6.666525 5.560749 4.236715 5.560567 4.246677 3.617520 0.000000 2.181217 2.167066 3.741890 3.941484 3.743008 3.939605 5.275371 4.527169 0.000000 3.746085 3.937477 2.181353 2.167049 4.520722 5.277269 3.940321 3.743738 2.429050 0.000000 3.744005 3.940168 4.522830 5.276142 2.181498 2.167000 3.937390 3.746278 2.429025 3.406370 0.000000 4.527245 5.275341 3.744177 3.938735 3.740732 3.942422 2.167055 2.181217 3.407430 2.429048 2.429041 0.000000 0.2242916 0.2242186 0.1884459 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= 190 190 190 190 190 MxSgAt= 12 MxSgA2= 12. 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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= 7260 NPrTT= 29160 LenC2= 5109 LenP2D= 12599. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 3.69D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 186 186 186 186 186 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -4837.15875213679 -4837.20916047771 -0.050408340924 -4837.21050929053 -0.001348812813 -4837.31550325100 -0.104993960473 -4837.31686016449 -0.001356913492 -4837.31688082503 -0.000020660537 -4837.31688594532 -0.000005120289 -4837.31684760083 0.000038344489 -4837.31684776011 -0.000000159285 -4837.31684767083 0.000000089284 -4837.31684786950 -0.000000198668 -4837.31684787049 -0.000000000989 -4837.31684787045 0.000000000034 -4837.31684787061 -0.000000000157 -4837.31684787 14 4.825577534393e+03 -1.642864782575e+04 4.300442559837e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904948. IVT= 161134 IEndB= 161134 NGot= 939524096 MDV= 664728197 LenX= 664728197 LenY= 664681100 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.91153024e-03 5.88201918e-03 -3.08543675e-02 1 2 3 4 5 6 7 8 9 10 11 12 17 17 17 17 17 17 17 17 14 14 14 14 -0.009994990 -0.007165097 0.053160666 -0.038130647 -0.025843252 -0.037309850 -0.007106511 0.010428775 -0.053297854 -0.025935897 0.037935567 0.037494683 0.007880084 -0.011591282 -0.054341300 0.025144808 -0.036736174 0.037340410 0.037924896 0.026190255 -0.037381128 0.010413283 0.006694595 0.053152747 0.010632918 0.007628240 -0.017589638 0.007300669 -0.010745168 0.017548612 -0.007101254 0.010335646 0.018820296 -0.011027361 -0.007132106 -0.017597645 0.054341300 0.027881316 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -4837.39531789846 -4837.39532791962 -0.000010021156 -4837.39532776335 0.000000156273 -4837.39532805670 -0.000000293350 -4837.39532806435 -0.000000007651 -4837.39532806536 -0.000000001010 -4837.39532806530 0.000000000055 -4837.39532807 7 4.823277699480e+03 -1.611965003653e+04 4.147274006099e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904948. IVT= 161134 IEndB= 161134 NGot= 939524096 MDV= 664728197 LenX= 664728197 LenY= 664681100 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= 23436 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V -100.749664 -100.749626 -100.749579 -100.749576 -100.745618 -100.745618 -100.745551 -100.745529 -65.586743 -65.586741 -65.586737 -65.586733 -9.228334 -9.228295 -9.228251 -9.228245 -9.224337 -9.224334 -9.224267 -9.224245 -7.052451 -7.052413 -7.052367 -7.052364 -7.048223 -7.048223 -7.048155 -7.048132 -7.041351 -7.041313 -7.041266 -7.041263 -7.040873 -7.040835 -7.040789 -7.040786 -7.037652 -7.037651 -7.037584 -7.037564 -7.036815 -7.036813 -7.036745 -7.036722 -5.206442 -5.206414 -5.206410 -5.206373 -3.618646 -3.618634 -3.618632 -3.618629 -3.617706 -3.617516 -3.617511 -3.617349 -3.614614 -3.614449 -3.614444 -3.614294 -0.812354 -0.806690 -0.806686 -0.803271 -0.790215 -0.788046 -0.788020 -0.786828 -0.612228 -0.526272 -0.526249 -0.473854 -0.425362 -0.420423 -0.403220 -0.403194 -0.390890 -0.389867 -0.383329 -0.383280 -0.336085 -0.336041 -0.336029 -0.331569 -0.328463 -0.325730 -0.325502 -0.324000 -0.323975 -0.316358 -0.315233 -0.315028 -0.315000 -0.306576 -0.306546 -0.263681 -0.172522 -0.159921 -0.147842 -0.108527 -0.108521 -0.082853 -0.082737 -0.062612 -0.062510 -0.024972 0.025337 0.028227 0.177571 0.240373 0.240441 0.242762 0.278029 0.278214 0.281205 0.283645 0.307833 0.327876 0.328066 0.388512 0.390320 0.424503 0.424923 0.468813 0.553610 0.555256 0.562138 0.562709 0.562725 0.573852 0.588768 0.588905 0.616800 0.633663 0.651437 0.651537 0.663203 0.669828 0.670304 0.670614 0.676647 0.676767 0.685430 0.695902 0.697508 0.709496 0.709584 0.721364 0.779643 0.784770 0.801220 0.801603 0.832937 0.833061 0.841895 0.919069 4.493263 4.600047 4.613410 4.613564 4.614457 4.678189 4.678263 4.756362 4.756403 4.823814 4.846806 4.939591 5.130375 5.394612 5.394852 5.607543 5.783328 5.832275 5.832337 5.835036 5.835976 5.844692 5.845755 5.845836 5.848950 5.849058 5.851016 5.851126 5.858853 5.858979 5.862346 5.866473 5.876487 5.877568 5.877612 5.886012 5.890545 5.908192 5.908253 5.920324 8.544349 8.547450 8.584611 8.584729 8.605153 8.605289 8.624666 8.652062 142.481531 142.725692 142.726071 142.943945 217.398727 217.407329 217.445843 217.446001 217.474764 217.474879 217.500175 217.524848 137.017002 137.017003 137.017002 137.017003 137.017012 137.017020 137.017016 137.017016 92.154332 92.154586 92.154766 92.154901 21.398205 21.398205 21.398202 21.398207 21.398132 21.398121 21.398130 21.398129 20.480852 20.480852 20.480850 20.480851 20.481118 20.481118 20.481119 20.481122 20.496935 20.496935 20.496932 20.496940 20.497518 20.497518 20.497513 20.497523 20.496449 20.496470 20.496459 20.496458 20.497499 20.497531 20.497515 20.497518 13.060464 13.060197 13.060197 13.059990 12.095355 12.097183 12.097678 12.097420 12.095284 12.098661 12.098674 12.099500 12.105119 12.105665 12.105666 12.105982 2.823050 2.954360 2.954670 3.023055 3.151201 3.193505 3.193318 3.215599 1.806626 2.136953 2.137018 2.377371 1.964611 2.095917 2.278837 2.279364 2.342907 1.467370 1.856052 1.855729 2.217820 2.198263 2.198413 2.264970 2.301909 2.305946 2.328003 2.330829 2.331110 2.435787 2.459906 2.462942 2.463093 2.427206 2.427531 2.192990 2.712905 2.459810 2.327743 2.652976 2.653192 1.785957 1.784365 2.158673 2.157062 1.901731 2.617228 2.001490 1.954298 2.099505 2.099325 2.247423 2.237655 2.239155 1.888879 2.393422 2.370635 2.099909 2.100507 2.384852 2.204978 2.539335 2.539651 2.816949 3.337617 3.385748 3.339167 3.385468 3.385728 3.353418 3.241786 3.242313 3.163681 3.399934 3.362118 3.363085 3.401604 3.312309 3.314499 3.302767 3.238533 3.240259 3.198406 3.226357 3.243129 3.178929 3.177840 3.264106 3.543514 3.659401 3.667265 3.666862 3.551489 3.551502 3.334809 3.452474 9.545986 9.764932 9.616119 9.616390 9.623856 9.829678 9.829178 10.386109 10.381934 9.826958 10.700004 9.692080 21.778291 21.196967 21.201027 21.132162 16.525400 16.521437 16.522137 16.514600 16.468837 16.526696 16.499822 16.499591 16.476701 16.508564 16.506169 16.505279 16.500843 16.500597 16.613431 16.500974 16.788712 16.721410 16.722176 16.572601 16.461885 16.458766 16.458267 16.572020 34.728955 34.682644 34.719351 34.719599 34.742539 34.742356 34.750850 34.751207 369.483801 369.750505 369.750919 369.988013 561.627618 561.637646 561.677901 561.677993 561.712906 561.713099 561.739466 561.766028 4.823277699480D+03 PT1127.800S 2017-07-19T01:04:05.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl Cl Cl Cl Cl Cl Cl Si Si Si Si -0.163648 -0.181303 -0.164915 -0.180630 -0.164831 -0.181248 -0.181285 -0.163581 0.345398 0.344599 0.346106 0.345338 0.00000 -100.74562 -100.74555 -100.74553 -65.58674 -65.58674 -65.58674 -65.58673 -9.22833 -9.22830 -9.22825 -9.22825 -9.22434 -9.22433 -9.22427 -9.22425 -7.05245 -7.05241 -7.05237 -7.05236 -7.04822 -7.04822 -7.04816 -7.04813 -7.04135 -7.04131 -7.04127 -7.04126 -7.04087 -7.04084 -7.04079 -7.04079 -7.03765 -7.03765 -7.03758 -7.03756 -7.03681 -7.03681 -7.03674 -7.03672 -5.20644 -5.20641 -5.20641 -5.20637 -3.61865 -3.61863 -3.61863 -3.61863 -3.61771 -3.61752 -3.61751 -3.61735 -3.61461 -3.61445 -3.61444 -3.61429 -0.81235 -0.80669 -0.80669 -0.80327 -0.79021 -0.78805 -0.78802 -0.78683 -0.61223 -0.52627 -0.52625 -0.47385 -0.42536 -0.42042 -0.40322 -0.40319 -0.39089 -0.38987 -0.38333 -0.38328 -0.33608 -0.33604 -0.33603 -0.33157 -0.32846 -0.32573 -0.32550 -0.32400 -0.32398 -0.31636 -0.31523 -0.31503 -0.31500 -0.30658 -0.30655 -0.26368 -0.17252 -0.15992 -0.14784 -0.10853 -0.10852 -0.08285 -0.08274 -0.06261 -0.06251 -0.02497 0.02534 0.02823 0.17757 0.24037 0.24044 0.24276 0.27803 0.27821 0.28120 0.28364 0.30783 0.32788 0.32807 0.38851 0.39032 0.42450 0.42492 0.46881 0.55361 0.55526 0.56214 0.56271 0.56272 0.57385 0.58877 0.58891 0.61680 0.63366 0.65144 0.65154 0.66320 0.66983 0.67030 0.67061 0.67665 0.67677 0.68543 0.69590 0.69751 0.70950 0.70958 0.72136 0.77964 0.78477 0.80122 0.80160 0.83294 0.83306 0.84189 0.91907 4.49326 4.60005 4.61341 4.61356 4.61446 4.67819 4.67826 4.75636 4.75640 4.82381 4.84681 4.93959 5.13037 5.39461 5.39485 5.60754 5.78333 5.83227 5.83234 5.83504 5.83598 5.84469 5.84576 5.84584 5.84895 5.84906 5.85102 5.85113 5.85885 5.85898 5.86235 5.86647 5.87649 5.87757 5.87761 5.88601 5.89055 5.90819 5.90825 5.92032 8.54435 8.54745 8.58461 8.58473 8.60515 8.60529 8.62467 8.65206 142.48153 142.72569 142.72607 142.94394 217.39873 217.40733 217.44584 217.44600 217.47476 217.47488 217.50018 217.52485 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 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7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 12 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|8 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|9 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|10 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|12 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ 0.74387 1.22398 0.97466 1.01216 1.07977 0.96198 1.79986 1.80068 1.78616 0.22792 0.22798 0.22879 0.88157 0.89082 0.70737 0.94464 0.96368 0.74030 0.74387 1.22397 0.97473 1.01193 1.08311 0.96563 1.79428 1.79802 1.79432 0.22819 0.22803 0.22800 0.81195 0.85847 0.81386 0.85356 0.91574 0.86097 0.74387 1.22398 0.97466 1.01216 1.07977 0.96191 1.80068 1.79989 1.78613 0.22798 0.22792 0.22879 0.89084 0.88188 0.70701 0.96371 0.94504 0.73976 0.74387 1.22397 0.97473 1.01193 1.08311 0.96567 1.79802 1.79423 1.79437 0.22803 0.22819 0.22799 0.85844 0.81133 0.81449 0.91571 0.85297 0.86172 0.74387 1.22398 0.97466 1.01217 1.07976 0.96188 1.80068 1.79988 1.78614 0.22798 0.22792 0.22879 0.89082 0.88172 0.70716 0.96375 0.94488 0.73996 0.74387 1.22397 0.97473 1.01193 1.08312 0.96569 1.79802 1.79426 1.79435 0.22802 0.22819 0.22800 0.85847 0.81162 0.81418 0.91573 0.85330 0.86135 0.74387 1.22397 0.97473 1.01193 1.08311 0.96563 1.79427 1.79805 1.79431 0.22819 0.22802 0.22800 0.81178 0.85880 0.81370 0.85337 0.91610 0.86080 0.74387 1.22398 0.97466 1.01216 1.07977 0.96198 1.79987 1.80067 1.78616 0.22792 0.22798 0.22879 0.88166 0.89065 0.70745 0.94477 0.96345 0.74040 0.74976 1.22023 0.89957 1.08140 0.82509 0.69591 1.97375 1.97528 1.96969 0.00868 0.00798 0.01029 0.44913 0.47032 0.40137 0.33428 0.37082 0.17091 0.74976 1.22023 0.89958 1.08140 0.82483 0.69699 1.97528 1.97375 1.96969 0.00798 0.00868 0.01029 0.47034 0.44910 0.40138 0.37092 0.33458 0.17104 0.74976 1.22023 0.89958 1.08140 0.82475 0.69725 1.97529 1.97375 1.96969 0.00798 0.00868 0.01029 0.47035 0.44912 0.40129 0.37091 0.33459 0.17115 0.74976 1.22023 0.89957 1.08140 0.82509 0.69591 1.97375 1.97528 1.96969 0.00868 0.00798 0.01029 0.44914 0.47032 0.40136 0.33430 0.37080 0.17092 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl Cl Cl Cl Cl Cl Cl Si Si Si Si -0.196180 -0.188627 -0.195983 -0.188787 -0.195982 -0.188796 -0.188626 -0.196179 0.385525 0.384176 0.383944 0.385516 0.00000 3.70106210e-04 -4.29461528e-04 4.56703140e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0009 -0.0011 0.0116 0.0117 -163.5901 -163.5832 -166.8497 -0.0086 0.0052 -0.0104 1.0842 1.0911 -2.1753 -0.0086 0.0052 -0.0104 0.0029 0.0021 -0.0007 -0.0012 -0.0007 -0.8846 0.0054 -0.0026 0.8481 -2.3432 -3262.2064 -3261.5028 -2163.0153 -20.4405 -0.1358 19.5626 0.6096 -0.2173 0.7729 -1116.2734 -925.6037 -925.4752 0.2320 -0.0969 -0.1617 0 -4837.3953281 7.559E-9 1.353E-5 0.8060696,0.811228,-1.6172976,-0.0064216,0.0038333,-0.0077075 C01 [X(Cl8Si4)] 0.0003701 -0.0004295 0.004567 @ 0.000005570 0.000018995 0.000017491 0.000003685 0.000003071 0.000007028 0.000009854 0.000008366 0.000001657 0.000007030 -0.000008550 0.000006377 -0.000007027 -0.000012290 0.000011016 -0.000007546 0.000010177 0.000009200 -0.000003002 -0.000003355 0.000006262 -0.000004907 -0.000019113 0.000016533 -0.000027173 0.000001486 -0.000021767 0.000004901 0.000022577 -0.000004859 -0.000009212 -0.000016897 -0.000030325 0.000027828 -0.000004468 -0.000018614 395.9660000000001 AuxInfo=1/0/N:1,2,9;3,4,10;5,6,11;7,8,12/E:4*(1,2)/CRV:4*3.2/rA:12ClClClClClClClClSi2Si2Si2Si2/rB:;;;;;;;s1s2;s3s4;s5s6;s7s8;/rC:;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000144571 EM64L-G09RevD.01 19-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 30 C1[X(Cl8Si4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 395.9660000000001 0 1 AuxInfo=1/0/N:1,2,9;3,4,10;5,6,11;7,8,12/E:4*(1,2)/CRV:4*3.2/rA:12ClClClClClClClClSi2Si2Si2Si2/rB:;;;;;;;s1s2;s3s4;s5s6;s7s8;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17059.inp" -scrdir="/scratch/" chk=000144571-Freq.chk nprocshared=4 mem=3GB #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 000144571 1 2 3 4 5 6 7 8 9 10 11 12 35 35 35 35 35 35 35 35 28 28 28 28 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 27.9769284 27.9769284 27.9769284 27.9769284 3 3 3 3 3 3 3 3 0 0 0 0 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| 0.000073 0.000028 0.010350 0.003900 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.549600e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2311.7029116320 216 432 216 96 96 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 12 12 12 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 395.9660000000001 AuxInfo=1/0/N:1,2,9;3,4,10;5,6,11;7,8,12/E:4*(1,2)/CRV:4*3.2/rA:12ClClClClClClClClSi2Si2Si2Si2/rB:;;;;;;;s1s2;s3s4;s5s6;s7s8;/rC:;;;;;;;;;;;; 0.000000 3.617527 0.000000 5.560778 4.231795 0.000000 4.244282 5.366936 3.617811 0.000000 5.560568 4.237882 4.605446 6.661050 0.000000 4.239123 5.366915 6.663343 6.795399 3.617957 0.000000 6.666599 6.789058 4.239438 5.367040 4.230391 5.366898 0.000000 4.618702 6.666526 5.560749 4.236716 5.560568 4.246677 3.617520 0.000000 2.181218 2.167066 3.741889 3.941485 3.743008 3.939605 5.275371 4.527170 0.000000 3.746086 3.937478 2.181352 2.167049 4.520722 5.277269 3.940322 3.743738 2.429050 0.000000 3.744005 3.940168 4.522830 5.276143 2.181498 2.167000 3.937390 3.746279 2.429025 3.406370 0.000000 4.527245 5.275341 3.744177 3.938735 3.740731 3.942421 2.167055 2.181217 3.407430 2.429049 2.429042 0.000000 Cl8Si4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 395.9660000000001 AuxInfo=1/0/N:1,2,9;3,4,10;5,6,11;7,8,12/E:4*(1,2)/CRV:4*3.2/rA:12ClClClClClClClClSi2Si2Si2Si2/rB:;;;;;;;s1s2;s3s4;s5s6;s7s8;/rC:;;;;;;;;;;;; 0.2242915 0.2242186 0.1884459 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= 7260 NPrTT= 29160 LenC2= 5109 LenP2D= 12599. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 3.69D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 186 186 186 186 186 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -4837.18393247181 -4837.23862648462 -0.054694012812 -4837.23254024338 0.006086241243 -4837.39316133965 -0.160621096270 -4837.39473960270 -0.001578263052 -4837.39490707241 -0.000167469715 -4837.39492315651 -0.000016084094 -4837.39541174752 -0.000488591010 -4837.39541214365 -0.000000396136 -4837.39541186069 0.000000282960 -4837.39541224708 -0.000000386391 -4837.39541224835 -0.000000001267 -4837.39541224840 -0.000000000047 -4837.39541224853 -0.000000000129 -4837.39541225 14 4.823277294362e+03 -1.611964889873e+04 4.147273280484e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905284. IVT= 161470 IEndB= 161470 NGot= 402653184 MDV= 127856949 LenX= 127856949 LenY= 127809852 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= 23436 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= 12. Will process 13 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111 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= 402652844 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279748202. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 2.95D-14 2.56D-09 XBig12= 5.54D+02 9.77D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 2.95D-14 2.56D-09 XBig12= 9.63D+01 1.62D+00. 36 vectors produced by pass 2 Test12= 2.95D-14 2.56D-09 XBig12= 3.15D+00 4.66D-01. 36 vectors produced by pass 3 Test12= 2.95D-14 2.56D-09 XBig12= 7.11D-03 1.55D-02. 36 vectors produced by pass 4 Test12= 2.95D-14 2.56D-09 XBig12= 3.78D-05 9.49D-04. 28 vectors produced by pass 5 Test12= 2.95D-14 2.56D-09 XBig12= 8.96D-08 7.25D-05. 3 vectors produced by pass 6 Test12= 2.95D-14 2.56D-09 XBig12= 5.66D-11 9.03D-07. 1 vectors produced by pass 7 Test12= 2.95D-14 2.56D-09 XBig12= 2.06D-14 2.30D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 212 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 198.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 195.732 0.000 195.739 0.001 -0.004 204.796 390.406 0.001 390.533 0.003 -0.001 515.698 (Enter /mnt/data/applications/G09/g09/l716.exe) PT560.800S 2017-07-19T01:06:31.000+02:00 -100.74966 -100.74962 -100.74957 -100.74957 -100.74564 -100.74564 -100.74557 -100.74555 -65.58675 -65.58674 -65.58674 -65.58674 -9.22833 -9.22829 -9.22824 -9.22824 -9.22435 -9.22435 -9.22428 -9.22426 -7.05245 -7.05241 -7.05236 -7.05236 -7.04824 -7.04824 -7.04817 -7.04815 -7.04135 -7.04131 -7.04126 -7.04126 -7.04087 -7.04083 -7.04078 -7.04078 -7.03767 -7.03767 -7.03760 -7.03758 -7.03683 -7.03683 -7.03676 -7.03674 -5.20644 -5.20642 -5.20641 -5.20637 -3.61865 -3.61864 -3.61863 -3.61863 -3.61771 -3.61752 -3.61751 -3.61735 -3.61462 -3.61445 -3.61445 -3.61430 -0.81236 -0.80669 -0.80669 -0.80327 -0.79022 -0.78805 -0.78802 -0.78683 -0.61223 -0.52627 -0.52625 -0.47386 -0.42536 -0.42043 -0.40322 -0.40320 -0.39089 -0.38987 -0.38333 -0.38328 -0.33609 -0.33604 -0.33603 -0.33157 -0.32846 -0.32574 -0.32551 -0.32401 -0.32398 -0.31636 -0.31524 -0.31503 -0.31500 -0.30658 -0.30655 -0.26368 -0.17254 -0.15996 -0.14785 -0.10853 -0.10852 -0.08285 -0.08274 -0.06261 -0.06251 -0.02498 0.02533 0.02822 0.17756 0.24036 0.24043 0.24263 0.27804 0.27822 0.28117 0.28364 0.30769 0.32786 0.32805 0.38848 0.39030 0.42452 0.42494 0.46878 0.55360 0.55523 0.56210 0.56270 0.56272 0.57384 0.58875 0.58889 0.61677 0.63363 0.65143 0.65153 0.66319 0.66980 0.67028 0.67060 0.67663 0.67675 0.68542 0.69588 0.69747 0.70947 0.70956 0.72137 0.77966 0.78479 0.80124 0.80162 0.83293 0.83305 0.84190 0.91905 4.49324 4.60002 4.61340 4.61356 4.61445 4.67818 4.67826 4.75634 4.75638 4.82381 4.84681 4.93956 5.13036 5.39461 5.39485 5.60754 5.78331 5.83226 5.83232 5.83500 5.83599 5.84468 5.84576 5.84584 5.84894 5.84904 5.85099 5.85111 5.85882 5.85895 5.86235 5.86645 5.87649 5.87758 5.87762 5.88602 5.89055 5.90820 5.90826 5.92032 8.54435 8.54745 8.58460 8.58472 8.60516 8.60530 8.62466 8.65206 142.48153 142.72569 142.72607 142.94394 217.39872 217.40733 217.44583 217.44599 217.47477 217.47488 217.50017 217.52484 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl Cl Cl Cl Cl Cl Cl Si Si Si Si -0.196109 -0.188648 -0.195909 -0.188807 -0.195909 -0.188817 -0.188647 -0.196109 0.385472 0.384123 0.383894 0.385466 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl Cl Cl Cl Cl Cl Cl Si Si Si Si -0.196109 -0.188648 -0.195909 -0.188807 -0.195909 -0.188817 -0.188647 -0.196109 0.385472 0.384123 0.383894 0.385466 0.00000 6.26647113e-05 5.66676593e-04 -4.55267110e-03 1.95732425e+02 3.17921422e-04 1.95739297e+02 6.84750402e-04 -3.60207391e-03 2.04795955e+02 -0.0025 -0.0018 0.0014 4.2959 8.3730 8.4170 19.5696 39.6859 39.8486 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 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 19.5696 39.6823 39.8460 42.2748 53.4695 67.4292 81.4593 82.5478 82.5518 100.5589 106.5861 112.2201 112.3534 161.4079 161.4286 166.4053 173.3566 213.4730 246.8810 327.2228 327.2718 356.1350 444.8435 493.8573 494.2676 502.4470 526.2610 526.4413 530.8761 560.9663 34.7853 34.5458 34.5473 34.3539 34.9640 34.9680 34.9522 34.4357 34.4377 34.4563 34.8655 33.3538 33.3561 32.1564 32.1571 28.6744 32.6726 32.3034 33.3269 30.7725 30.7735 27.9882 30.3648 29.7124 29.7085 29.7557 29.5556 29.5539 30.1062 29.2175 0.0078 0.0321 0.0323 0.0362 0.0589 0.0937 0.1366 0.1383 0.1383 0.2053 0.2334 0.2475 0.2481 0.4936 0.4937 0.4678 0.5785 0.8673 1.1968 1.9413 1.9420 2.0915 3.5403 4.2696 4.2762 4.4259 4.8227 4.8258 4.9991 5.4171 0.0000 0.3360 0.3289 2.1659 0.0000 0.0000 0.0001 1.1031 1.1009 0.6048 0.0000 2.0047 2.0008 16.9399 16.9727 0.0000 0.0001 0.5518 0.0000 71.7578 71.7637 0.0004 22.3279 17.2236 17.4859 0.0024 49.3394 49.6679 180.0305 0.0034 17 17 17 17 17 17 17 17 14 14 14 14 -0.30 0.00 0.16 0.17 0.00 0.31 0.00 -0.30 -0.16 0.00 0.17 -0.32 0.00 0.30 -0.16 0.00 -0.17 -0.32 -0.17 0.00 0.31 0.30 0.00 0.16 -0.02 0.00 0.08 0.00 -0.02 -0.08 0.00 0.02 -0.08 0.02 0.00 0.08 -0.01 -0.38 0.00 0.01 0.34 0.00 -0.01 -0.32 0.04 0.01 0.29 -0.14 -0.01 -0.33 -0.04 0.01 0.29 0.15 0.01 0.34 0.00 0.00 -0.38 0.00 0.00 0.04 0.00 0.00 0.05 0.16 0.00 0.05 -0.16 0.00 0.04 0.00 0.32 -0.01 0.04 -0.29 0.01 -0.14 0.38 -0.01 0.00 -0.35 0.01 0.00 0.38 -0.01 0.00 -0.35 0.01 0.00 -0.29 0.01 0.14 0.32 -0.01 -0.04 -0.05 0.00 0.16 -0.03 0.00 0.00 -0.03 0.00 0.00 -0.05 0.00 -0.16 -0.41 0.01 -0.03 0.19 0.00 0.14 0.00 0.41 -0.03 0.00 -0.19 0.15 0.00 -0.41 -0.03 0.00 0.19 0.14 -0.19 0.00 0.14 0.41 0.00 -0.03 -0.04 0.00 -0.14 0.00 0.04 -0.14 0.00 -0.04 -0.14 0.04 0.00 -0.14 0.00 -0.41 0.00 0.00 0.28 0.00 0.41 0.00 0.00 -0.28 0.00 0.00 -0.41 0.00 0.00 0.29 0.00 0.00 0.00 -0.28 0.00 0.00 0.41 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.50 0.00 -0.02 0.00 0.00 0.50 0.00 0.00 0.02 0.00 0.00 -0.50 0.00 0.00 0.00 -0.50 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.50 0.00 0.00 0.02 0.00 0.50 0.00 0.00 0.02 0.00 0.00 -0.50 0.00 0.00 -0.02 0.00 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