Gaussian 09 GINC-KIMIK2100 CBGUSER 000116807 EM64L-G09RevD.01 28-Aug-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 188.24409999999995 0 1 AuxInfo=1/0/N:12,6,7,8,9,10,11,5,4,3,1,2/E:(2,3,4)(5,6)/CRV:7.3,8.1/rA:30SiSiOOO1CCCCCC3CHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;;s1;s1;s1;s2;s2;s4s5;s11;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28977.inp" -scrdir="/scratch/" chk=000116807.chk nprocshared=8 mem=21GB #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 000116807 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 28 28 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 27.9769284 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 2 2 2 2 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 12 12 3 6 7 8 3 4 9 10 11 11 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 12 28 29 30 1.6743 1.8821 1.8812 1.8803 1.6745 1.6754 1.882 1.8824 1.3632 1.2242 1.094 1.0939 1.0938 1.0939 1.094 1.0939 1.0938 1.094 1.094 1.094 1.0937 1.0939 1.0937 1.094 1.0939 1.4997 1.093 1.0938 1.0929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 3 3 3 6 6 7 3 3 3 4 4 9 1 2 1 1 1 13 13 14 1 1 1 16 16 17 1 1 1 19 19 20 2 2 2 22 22 23 2 2 2 25 25 26 4 4 5 11 11 11 28 28 29 1 1 1 1 1 1 2 2 2 2 2 2 3 4 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 11 11 11 12 12 12 12 12 12 6 7 8 7 8 8 4 9 10 9 10 10 2 11 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 5 12 12 28 29 30 29 30 30 109.9908 110.9401 110.9864 108.1776 108.2055 108.448 109.4039 109.7901 110.3865 110.3418 109.6277 107.2692 142.0252 125.319 110.5065 110.502 110.6305 108.3482 108.3883 108.3885 110.5329 110.6532 110.5994 108.3209 108.3571 108.2948 110.7313 110.5673 110.5577 108.3725 108.2041 108.3223 110.5316 110.7457 110.4724 108.3811 108.3761 108.2526 110.6631 110.4681 110.5728 108.2365 108.4316 108.3892 126.9297 109.358 123.7112 109.8741 109.3499 109.7937 108.4952 110.6758 108.6176 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 6 7 8 3 3 3 7 7 7 8 8 8 3 3 3 6 6 6 8 8 8 3 3 3 6 6 6 7 7 7 4 9 10 3 9 10 3 3 3 4 4 4 10 10 10 3 3 3 4 4 4 9 9 9 2 2 4 4 4 5 5 5 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 11 11 11 11 11 11 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 3 3 3 4 4 4 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 12 12 12 12 12 12 2 2 2 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 1 1 1 11 11 11 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 5 12 28 29 30 28 29 30 179.9969 -60.3564 60.2861 -60.0008 59.9112 179.9538 178.6849 -61.4031 58.6395 61.3876 -178.7004 -58.6577 -58.5507 61.4423 -178.554 62.1745 -177.8325 -57.8289 179.3156 -60.6915 59.3122 -63.211 56.92 176.8752 176.0177 -63.8513 56.1039 58.8946 179.0256 -61.0193 58.7807 -179.9923 -61.9386 60.8855 -60.0069 -177.9345 -178.558 -58.4302 61.4981 -57.8965 62.2313 -177.8404 61.4714 -178.4008 -58.4725 63.0907 -177.0575 -57.0734 -57.4948 62.3571 -177.6588 -177.3199 -57.4681 62.5161 -0.3838 179.9978 -59.8089 -178.7855 62.1367 120.5578 1.5812 -117.4966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 180 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 30 30 30 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= 6786 NPrTT= 32182 LenC2= 6345 LenP2D= 19571. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 4.30D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 40 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00066 0.00090 0.00503 0.00723 0.00896 0.00967 0.01007 0.01071 0.01650 0.02471 0.03207 0.04599 0.04801 0.05100 0.05438 0.05752 0.05959 0.05967 0.05974 0.05992 0.06035 0.06056 0.06075 0.06471 0.06767 0.07246 0.07508 0.07738 0.09230 0.12386 0.13690 0.14388 0.15056 0.15811 0.15853 0.15925 0.15979 0.15996 0.16002 0.16011 0.16021 0.16030 0.16073 0.16144 0.16151 0.16264 0.16334 0.16589 0.16802 0.17131 0.17681 0.20115 0.20611 0.20689 0.20802 0.21342 0.21556 0.24755 0.25469 0.27469 0.33183 0.33952 0.34236 0.34327 0.34350 0.34359 0.34361 0.34364 0.34369 0.34378 0.34385 0.34396 0.34404 0.34414 0.34477 0.34493 0.34530 0.34646 0.35574 0.36122 0.38250 0.42777 0.53082 0.93763 RFO step: Lambda=-1.03282809D-07. 1 2 3 0.00216241 0.00000748 0.00000000 0.00000373 0.00000026 0.00000026 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 3.27670 3.59850 3.59751 3.59759 3.18413 3.40728 3.57919 3.55997 2.60935 2.37837 2.08912 2.08709 2.09038 2.08744 2.08795 2.09025 2.08781 2.08807 2.08991 2.08791 2.08481 2.08823 2.08533 2.08633 2.08664 2.86179 2.08551 2.07793 2.08666 1.90120 1.87906 1.83631 1.94221 1.95505 1.94490 1.92280 1.95451 1.91113 1.87240 1.77345 2.01956 2.65194 2.18357 1.94146 1.90750 1.93962 1.89806 1.88268 1.89340 1.92275 1.93390 1.93921 1.89411 1.88579 1.88662 1.92967 1.93277 1.94161 1.88394 1.88783 1.88615 1.93678 1.92213 1.93013 1.89297 1.88714 1.89352 1.91917 1.93995 1.93364 1.88893 1.88638 1.89433 2.14346 1.95412 2.18556 1.91891 1.92368 1.91312 1.92148 1.86879 1.91711 -0.63872 1.46944 -2.73770 -1.05208 1.04396 3.13306 -3.12104 -1.02499 1.06410 0.97199 3.06803 -1.12606 -1.12881 0.96743 3.06511 0.95340 3.04964 -1.13586 -3.13399 -1.03775 1.05993 -1.01144 1.07586 -3.10940 -3.07449 -0.98718 1.11074 1.02002 3.10732 -1.07794 -1.03187 1.05051 -2.96829 1.02617 -1.10552 3.05090 -3.11236 -1.01610 1.07659 -1.00057 1.09570 -3.09480 0.96407 3.06034 -1.13016 0.98412 3.07544 -1.10002 -1.04915 1.04217 -3.13329 -3.07057 -0.97925 1.12848 -0.03013 3.12164 -0.98252 -3.10382 1.06728 2.16955 0.04825 -2.06384 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00003 0.00000 0.00000 -0.00005 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00002 0.00004 0.00001 -0.00003 -0.00004 0.00000 0.00003 -0.00005 0.00005 0.00001 0.00003 -0.00003 -0.00001 0.00001 -0.00001 -0.00002 -0.00003 0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00003 -0.00003 0.00002 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00030 0.00002 0.00003 -0.00010 -0.00002 -0.00001 0.00010 0.00000 -0.00021 0.00005 -0.00009 0.00004 0.00006 -0.00001 0.00001 -0.00003 -0.00002 -0.00002 0.00002 -0.00003 0.00001 0.00002 0.00002 -0.00001 -0.00004 0.00004 -0.00005 0.00001 0.00004 0.00063 -0.00043 -0.00006 -0.00035 0.00009 0.00014 0.00027 0.00026 -0.00014 -0.00030 -0.00018 0.00006 -0.00080 0.00007 0.00072 0.00007 -0.00075 0.00018 0.00001 -0.00024 -0.00015 -0.00037 0.00049 -0.00009 0.00009 0.00003 -0.00016 0.00029 -0.00017 0.00004 -0.00003 0.00003 -0.00008 0.00023 -0.00005 0.00001 -0.00002 -0.00009 -0.00014 -0.00006 0.00014 -0.00004 0.00000 0.00011 -0.00010 0.00015 -0.00006 0.00018 -0.00005 -0.00012 0.00018 0.00005 -0.00024 0.00540 0.00508 0.00500 -0.00169 -0.00097 -0.00169 -0.00134 -0.00062 -0.00134 -0.00132 -0.00060 -0.00132 -0.00216 -0.00261 -0.00249 -0.00187 -0.00232 -0.00220 -0.00192 -0.00236 -0.00224 -0.00091 -0.00078 -0.00066 -0.00168 -0.00154 -0.00142 -0.00139 -0.00126 -0.00114 -0.00587 -0.00590 -0.00572 -0.00128 -0.00157 -0.00141 -0.00059 -0.00048 -0.00048 -0.00029 -0.00018 -0.00018 -0.00068 -0.00057 -0.00057 -0.00069 -0.00087 -0.00067 -0.00085 -0.00103 -0.00084 -0.00040 -0.00058 -0.00039 0.00034 0.00069 0.00334 0.00303 0.00344 0.00370 0.00339 0.00380 0.00003 -0.00004 -0.00006 0.00005 0.00006 0.00008 -0.00008 0.00000 -0.00001 0.00003 0.00003 -0.00003 0.00003 0.00001 0.00005 -0.00002 0.00003 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00003 -0.00003 0.00000 0.00003 -0.00002 0.00005 -0.00015 0.00010 -0.00009 0.00010 0.00027 0.00001 -0.00005 -0.00023 -0.00007 0.00009 -0.00035 0.00018 -0.00004 0.00005 0.00000 0.00003 0.00000 -0.00004 -0.00006 -0.00010 0.00006 0.00004 0.00008 -0.00002 0.00007 -0.00018 0.00012 -0.00003 0.00002 0.00000 -0.00010 -0.00014 0.00017 -0.00005 0.00007 0.00004 0.00000 -0.00001 0.00002 -0.00001 0.00002 -0.00002 0.00011 -0.00005 -0.00006 0.00006 0.00001 -0.00010 0.00014 -0.00001 -0.00009 -0.00077 -0.00063 -0.00057 -0.00055 -0.00050 -0.00052 -0.00066 -0.00061 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0.00013 -0.00004 0.00005 -0.00006 -0.00015 -0.00007 0.00016 -0.00005 0.00002 0.00008 0.00002 0.00010 -0.00012 0.00023 -0.00005 -0.00022 0.00032 0.00004 -0.00034 0.00463 0.00446 0.00443 -0.00224 -0.00148 -0.00222 -0.00200 -0.00123 -0.00198 -0.00211 -0.00135 -0.00209 -0.00296 -0.00345 -0.00339 -0.00260 -0.00309 -0.00303 -0.00261 -0.00311 -0.00304 -0.00169 -0.00167 -0.00158 -0.00230 -0.00228 -0.00219 -0.00215 -0.00213 -0.00204 -0.00456 -0.00469 -0.00443 -0.00103 -0.00135 -0.00116 -0.00065 -0.00075 -0.00068 -0.00016 -0.00027 -0.00019 -0.00074 -0.00085 -0.00077 -0.00104 -0.00124 -0.00107 -0.00145 -0.00165 -0.00148 -0.00072 -0.00092 -0.00075 0.00065 0.00094 0.00572 0.00520 0.00578 0.00602 0.00550 0.00609 3.27703 3.59849 3.59749 3.59754 3.18417 3.40735 3.57921 3.55997 2.60913 2.37844 2.08906 2.08710 2.09046 2.08744 2.08801 2.09020 2.08782 2.08803 2.08992 2.08791 2.08482 2.08823 2.08534 2.08633 2.08663 2.86181 2.08543 2.07794 2.08673 1.90181 1.87867 1.83610 1.94196 1.95505 1.94513 1.92334 1.95477 1.91094 1.87187 1.77319 2.01971 2.65079 2.18382 1.94215 1.90762 1.93888 1.89827 1.88270 1.89311 1.92254 1.93344 1.93976 1.89406 1.88595 1.88663 1.92958 1.93288 1.94157 1.88395 1.88781 1.88618 1.93661 1.92222 1.93026 1.89293 1.88719 1.89347 1.91903 1.93988 1.93380 1.88887 1.88639 1.89441 2.14348 1.95421 2.18544 1.91914 1.92364 1.91290 1.92180 1.86884 1.91677 -0.63409 1.47390 -2.73326 -1.05432 1.04249 3.13084 -3.12303 -1.02623 1.06213 0.96988 3.06668 -1.12815 -1.13177 0.96398 3.06173 0.95080 3.04655 -1.13889 -3.13660 -1.04085 1.05689 -1.01313 1.07420 -3.11098 -3.07679 -0.98946 1.10855 1.01786 3.10519 -1.07999 -1.03642 1.04582 -2.97272 1.02514 -1.10686 3.04974 -3.11301 -1.01685 1.07591 -1.00073 1.09543 -3.09500 0.96333 3.05949 -1.13093 0.98308 3.07419 -1.10109 -1.05060 1.04051 -3.13477 -3.07129 -0.98017 1.12773 -0.02948 3.12258 -0.97679 -3.09862 1.07307 2.17557 0.05374 -2.05775 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000015 0.008020 0.002165 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.291085e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 2 2 2 2 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 12 12 3 6 7 8 3 4 9 10 11 11 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 12 28 29 30 1.734 1.9042 1.9037 1.9038 1.685 1.8031 1.894 1.8839 1.3808 1.2586 1.1055 1.1044 1.1062 1.1046 1.1049 1.1061 1.1048 1.105 1.1059 1.1049 1.1032 1.105 1.1035 1.104 1.1042 1.5144 1.1036 1.0996 1.1042 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 3 3 3 6 6 7 3 3 3 4 4 9 1 2 1 1 1 13 13 14 1 1 1 16 16 17 1 1 1 19 19 20 2 2 2 22 22 23 2 2 2 25 25 26 4 4 5 11 11 11 28 28 29 1 1 1 1 1 1 2 2 2 2 2 2 3 4 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 11 11 11 12 12 12 12 12 12 6 7 8 7 8 8 4 9 10 9 10 10 2 11 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 5 12 12 28 29 30 29 30 30 108.9308 107.6621 105.2128 111.2804 112.016 111.4345 110.1684 111.9849 109.4998 107.2806 101.6111 115.712 151.9452 125.1095 111.2377 109.2919 111.132 108.7507 107.8699 108.4836 110.1657 110.8042 111.1088 108.5244 108.0476 108.0955 110.5619 110.7397 111.2462 107.9417 108.1644 108.0683 110.9695 110.1297 110.5884 108.459 108.1252 108.491 109.9606 111.1509 110.7895 108.2275 108.0815 108.5369 122.8111 111.9626 125.2234 109.9454 110.2188 109.6135 110.0928 107.0739 109.8421 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 6 7 8 3 3 3 7 7 7 8 8 8 3 3 3 6 6 6 8 8 8 3 3 3 6 6 6 7 7 7 4 9 10 3 9 10 3 3 3 4 4 4 10 10 10 3 3 3 4 4 4 9 9 9 2 2 4 4 4 5 5 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 11 11 11 11 11 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 3 3 3 4 4 4 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 12 12 12 12 12 2 2 2 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 1 1 1 11 11 11 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 5 12 28 29 30 28 29 -36.5961 84.1927 -156.8584 -60.2798 59.8146 179.511 -178.8222 -58.7278 60.9685 55.691 175.7854 -64.5183 -64.6759 55.4299 175.6181 54.6258 174.7316 -65.0802 -179.5643 -59.4586 60.7296 -57.9514 61.6424 -178.1556 -176.1552 -56.5614 63.6406 58.4426 178.0364 -61.7616 -59.1216 60.19 -170.0702 58.795 -63.3414 174.8037 -178.3253 -58.2181 61.6842 -57.3285 62.7787 -177.319 55.2374 175.3446 -64.7531 56.3857 176.2095 -63.0265 -60.112 59.7118 -179.5242 -175.9306 -56.1068 64.6572 -1.7262 178.8569 -56.2941 -177.8355 61.1508 124.3058 2.7643 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.24409999999995 AuxInfo=1/0/N:12,6,7,8,9,10,11,5,4,3,1,2/E:(2,3,4)(5,6)/CRV:7.3,8.1/rA:30SiSiOOO1CCCCCC3CHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;;s1;s1;s1;s2;s2;s4s5;s11;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.166654 0.000000 1.674345 1.674521 0.000000 3.805317 1.675412 2.734072 0.000000 4.295733 3.091892 3.342146 2.315723 0.000000 1.882102 4.590001 2.915544 5.378908 5.233265 0.000000 1.881181 3.975187 2.931495 3.784521 4.004587 3.047984 0.000000 1.880303 3.975292 2.931562 4.750705 5.877800 3.047810 3.051725 0.000000 4.586342 1.882005 2.912040 2.922522 3.440553 5.529242 5.540297 5.540776 0.000000 3.973375 1.882371 2.922908 2.910165 4.880650 5.529697 4.948453 3.870680 3.031272 0.000000 4.268154 2.703006 3.337919 1.363226 1.224225 5.583213 3.858380 5.570234 3.479822 4.231627 0.000000 5.351616 3.967674 4.670784 2.337298 2.405398 6.758804 4.510633 6.488007 4.812428 5.167677 1.499737 0.000000 2.486326 4.765706 3.156958 5.837693 5.810021 1.094019 4.005178 3.259748 5.479556 5.530449 6.175558 7.456342 0.000000 2.486179 4.764903 3.156149 5.410854 4.794640 1.093898 3.259693 4.004672 5.478475 6.008610 5.361690 6.553381 1.773962 0.000000 2.487875 5.503701 3.848417 6.167213 6.052187 1.093839 3.238117 3.238362 6.576703 6.312055 6.348803 7.394545 1.774362 1.774266 0.000000 2.485742 4.156834 3.165653 3.788449 3.375796 3.266611 1.093873 4.007959 5.480912 5.461200 3.482605 4.137979 4.273243 3.100953 3.555913 0.000000 2.487465 3.792561 3.189605 3.289769 3.967676 4.006302 1.094009 3.260859 5.510055 4.573310 3.496045 3.900892 4.871797 4.271523 4.239022 1.773628 0.000000 2.486627 5.004814 3.860056 4.843255 5.024647 3.230609 1.093854 3.248276 6.585679 5.815791 4.901699 5.419241 4.235555 3.535714 3.039614 1.773908 1.773321 0.000000 2.487567 3.812555 3.204580 4.389696 5.879555 4.005749 3.246581 1.093794 5.533548 3.386194 5.351288 6.104302 4.277659 4.871019 4.231779 4.256384 3.077121 3.531407 0.000000 2.485463 4.136230 3.154222 5.226113 6.387586 3.281626 4.008431 1.093954 5.462737 3.799586 6.140589 7.184268 3.117443 4.284897 3.577382 4.872411 4.261405 4.258577 1.774096 0.000000 2.485354 5.009484 3.859280 5.646138 6.629038 3.215541 3.261984 1.093982 6.585261 4.932818 6.355496 7.173357 3.514106 4.223488 3.024294 4.262584 3.573280 3.080100 1.772236 1.773688 0.000000 5.500357 2.486536 3.844903 3.149344 3.884299 6.576703 6.313207 6.326102 1.093960 3.240268 3.735432 4.850001 6.545972 6.537946 7.606220 6.258607 6.130340 7.380441 6.167384 6.257647 7.393110 0.000000 4.752049 2.489237 3.144241 3.185846 2.900156 5.462682 5.548375 6.009125 1.093688 3.993921 3.300578 4.680656 5.486776 5.196223 6.526567 5.279260 5.636305 6.595949 6.115878 6.015655 6.988194 1.774111 0.000000 4.772225 2.485718 3.163792 3.852438 4.380769 5.496159 6.028517 5.554506 1.093936 3.213487 4.494873 5.863487 5.230388 5.526304 6.558343 6.056336 6.107220 7.009837 5.659463 5.265572 6.599435 1.774257 1.772655 0.000000 3.804702 2.488487 3.192009 3.133216 5.241532 5.514385 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2S 30 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74951 1.22061 0.89579 1.08591 0.80771 0.20295 1.97299 1.97484 1.97659 0.01201 0.01090 0.00973 0.39487 0.42283 0.45228 0.09224 0.10934 0.13967 0.74952 1.22060 0.89594 1.08539 0.82517 0.14813 1.97172 1.97420 1.97702 0.01316 0.01119 0.00953 0.36756 0.41414 0.46023 0.09140 0.09488 0.12481 1.13206 0.85998 0.89069 0.99057 1.11955 1.19081 1.21258 0.46647 0.53218 0.56263 1.13217 0.85962 0.92156 0.91792 1.17488 1.09724 1.23458 0.43116 0.31842 0.47508 1.13250 0.85917 0.97631 0.84475 1.12798 1.19134 1.07432 0.38962 0.40434 0.21817 1.17411 0.81444 0.70558 0.81723 0.92655 0.91637 0.93961 0.25207 0.23542 0.25843 1.17411 0.81442 0.70403 0.82480 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4.146818 4.853335 2.400868 2.464960 5.831290 5.033336 7.328839 4.898987 5.169942 1.514396 0.000000 2.524570 4.115859 3.208936 5.112494 4.069211 1.105513 4.103337 3.352179 3.787403 5.725380 5.009378 6.459999 0.000000 2.497119 3.871375 3.174246 4.209579 2.566051 1.104442 3.327990 4.094918 3.810141 5.699167 3.692303 5.004875 1.796362 0.000000 2.523607 5.110448 3.918010 5.697185 4.224418 1.106179 3.376200 3.422447 5.193477 6.759161 5.288691 6.558221 1.787819 1.793898 0.000000 2.508831 4.146168 3.199835 3.771344 2.896683 3.308750 1.104625 4.095382 5.307930 5.471953 3.287286 4.088823 4.325554 3.115752 3.616762 0.000000 2.517758 4.381056 3.134496 4.388793 4.332492 4.097436 1.104896 3.361267 5.895007 5.197263 4.424987 5.225879 4.960510 4.315714 4.400313 1.793465 0.000000 2.522767 5.291902 3.897820 5.348677 4.476355 3.410209 1.106114 3.376933 6.397742 6.496421 5.014473 5.877496 4.416575 3.705171 3.274218 1.789064 1.789827 0.000000 2.514436 4.665384 3.094776 5.769042 6.008795 4.106653 3.349120 1.104820 5.805041 5.120169 6.266190 7.493875 4.350820 4.939825 4.431913 4.354428 3.190319 3.668410 0.000000 2.516962 4.584207 3.128534 5.982847 5.939929 3.350720 4.100331 1.104959 5.138713 5.329616 6.422438 7.831852 3.170716 4.337627 3.709823 4.949819 4.362463 4.390436 1.787088 0.000000 2.524544 5.526568 3.863235 6.541882 6.131282 3.416677 3.387549 1.105934 6.300919 6.428804 6.715119 7.988568 3.696516 4.420901 3.316196 4.390175 3.697548 3.247425 1.790400 1.789424 0.000000 5.245744 2.511152 3.905876 3.176729 3.949478 5.133233 6.381322 6.449620 1.104875 3.405906 3.803609 4.912416 4.831335 4.717713 6.211260 6.091299 6.730795 7.330118 6.805758 6.203148 7.386791 0.000000 4.042805 2.498538 3.200848 3.209008 2.921992 3.492687 5.262472 5.409078 1.103236 4.124675 3.349519 4.715919 3.213600 3.017511 4.525505 4.980961 5.854252 6.068842 5.995208 5.229265 6.194093 1.791585 0.000000 4.390405 2.506081 3.235112 3.941405 4.425758 4.256213 5.932927 5.209055 1.105042 3.473147 4.598784 5.973816 3.687216 4.211215 5.310274 5.932637 6.330289 6.782109 5.655958 4.746294 6.132719 1.789278 1.792080 0.000000 4.695591 2.487161 3.121530 3.041709 5.089987 6.057595 5.159614 5.341376 4.125467 1.103510 4.355789 5.150198 6.224224 6.068041 7.022908 5.247297 4.721809 6.225409 4.930367 5.508268 6.386360 4.388377 4.939004 4.464952 0.000000 5.593188 2.503744 3.865080 3.056434 5.191847 6.518375 6.322193 6.417255 3.412778 1.104040 4.413678 5.178015 6.487881 6.362892 7.588003 6.230744 6.113182 7.412829 6.222623 6.367593 7.498060 3.252446 4.390668 3.777921 1.788518 0.000000 4.821859 2.498964 3.186933 3.846281 5.612358 5.914845 5.875034 5.169964 3.473351 1.104204 5.142381 6.210991 5.758357 6.065787 6.933033 6.090815 5.648342 6.883777 4.909052 4.967996 6.275473 3.767265 4.466938 3.389810 1.787001 1.792569 0.000000 6.322485 4.389459 5.412137 2.652682 3.191090 6.583908 6.005263 8.073779 4.952528 5.188558 2.156750 1.103602 7.086557 5.743526 7.390012 5.114855 6.150515 6.900906 8.213596 8.481124 8.812200 4.718957 4.887532 6.045297 5.260364 4.961430 6.250814 0.000000 5.928904 4.976696 5.516065 3.340306 2.620800 5.973623 5.292350 7.788781 5.535099 6.176151 2.157201 1.099592 6.669447 5.047733 6.566942 4.242730 5.625703 5.983908 8.051412 8.330767 8.335401 5.583848 5.151496 6.608747 6.181299 6.220846 7.185551 1.805775 0.000000 5.638647 4.424784 4.976119 2.683937 3.157278 6.245354 4.866019 7.325494 5.525759 5.183051 2.152980 1.104213 6.954763 5.541717 6.932634 3.974182 4.844722 5.711737 7.344206 7.930686 7.974157 5.603837 5.466799 6.551512 4.928567 5.250539 6.247760 1.775614 1.803510 0.000000 0.8238700 0.5070124 0.4085662 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= 167 167 167 167 167 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 6786 NPrTT= 32182 LenC2= 6343 LenP2D= 19499. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 5.06D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 166 166 166 167 167 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1080.77337639950 -1080.99807865191 -0.224702252412 -1081.21185052866 -0.213771876751 -1079.70025617173 1.511594356929 -1081.20869638724 -1.508440215505 -1081.38360249957 -0.174906112337 -1081.38421035196 -0.000607852389 -1081.38462201700 -0.000411665037 -1081.38469431069 -0.000072293690 -1081.38469715841 -0.000002847720 -1081.38478022444 -0.000083066027 -1081.38478044952 -0.000000225079 -1081.38478037742 0.000000072100 -1081.38478060095 -0.000000223538 -1081.38478060362 -0.000000002664 -1081.38478060445 -0.000000000826 -1081.38478060445 0.000000000000 -1081.38478060448 -0.000000000031 -1081.38478060 18 1.077771889508e+03 -4.564359425401e+03 1.399641059513e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383423. IVT= 109770 IEndB= 109770 NGot= 2818572288 MDV= 2707777638 LenX= 2707777638 LenY= 2707747613 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.00356225e-01 3.64064949e-01 9.65758921e-01 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 14 14 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.027184575 -0.021185470 0.001650872 -0.021831196 0.053974028 -0.028827357 0.008008297 0.006868049 -0.005286875 0.012150206 -0.009733216 0.020270520 -0.012465431 -0.000337622 -0.038676029 0.004652553 0.003983903 -0.002418181 0.005497450 0.001460099 -0.000207415 0.003073395 0.004667627 0.000775434 0.000148559 -0.008016748 -0.000351466 0.002818352 -0.010074299 0.005466097 0.023762677 -0.017820532 0.032382560 0.006225005 -0.008886362 -0.004323385 -0.003435231 0.005012134 -0.004362417 0.002450666 -0.003264055 -0.005918438 -0.005332614 -0.004047816 0.002522330 0.004208435 -0.004555561 -0.004168056 0.004898647 -0.000652443 0.006834603 -0.005478990 -0.004031980 0.002247209 0.002357830 0.002489255 0.007658774 -0.003351769 0.006735862 -0.001154219 -0.005498525 -0.003982403 0.002005133 0.006033976 0.003748892 0.001866660 0.001710958 -0.003618418 -0.005133867 -0.004433673 0.004421805 -0.001964458 -0.003444951 -0.000113064 0.007592600 0.005251929 0.003793228 0.002582214 -0.003954174 0.002851290 -0.003757548 0.002544628 0.003772246 0.006800954 0.002036688 -0.004027930 -0.002073753 -0.001419123 0.000569499 0.007967506 0.053974028 0.011156608 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1081.40656370765 -1081.40658100687 -0.000017299223 -1081.40658093366 0.000000073209 -1081.40658109543 -0.000000161770 -1081.40658113859 -0.000000043156 -1081.40658114632 -0.000000007729 -1081.40658114659 -0.000000000275 -1081.40658114659 0.000000000005 -1081.40658115 8 1.076885205195e+03 -4.537617655121e+03 1.387110100554e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383423. IVT= 109770 IEndB= 109770 NGot= 2818572288 MDV= 2707777638 LenX= 2707777638 LenY= 2707747613 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= 14878 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 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 -65.506079 -65.462425 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10PZ 2 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74954 1.22058 0.89613 1.08595 0.81754 0.22228 1.97222 1.97202 1.97690 0.01217 0.01246 0.00947 0.39407 0.38739 0.45986 0.09195 0.10056 0.12719 0.74954 1.22057 0.89643 1.08532 0.82936 0.17324 1.96818 1.97218 1.97888 0.01501 0.01207 0.00832 0.32341 0.39368 0.48837 0.07987 0.12368 0.12842 1.13208 0.86001 0.88894 0.99116 1.10834 1.15885 1.23506 0.48111 0.53534 0.58081 1.13231 0.85952 0.93064 0.92295 1.19385 1.05527 1.19823 0.47741 0.30027 0.46977 1.13252 0.85918 0.97135 0.86872 1.13036 1.21437 1.03479 0.33617 0.42529 0.30872 1.17415 0.81444 0.70131 0.84751 0.92261 0.90599 0.93328 0.25093 0.23023 0.28377 1.17416 0.81444 0.70300 0.83905 0.91294 0.92781 0.91816 0.24494 0.26660 0.24920 1.17416 0.81446 0.70456 0.82647 0.93369 0.90990 0.91312 0.27500 0.24030 0.24428 1.17413 0.81444 0.70347 0.84131 0.91303 0.92340 0.93218 0.23211 0.24866 0.27951 1.17413 0.81447 0.70602 0.82468 0.91651 0.92748 0.92810 0.22981 0.26043 0.26644 1.17472 0.81409 0.81412 0.21869 0.85694 0.78383 0.77139 0.07514 0.07634 0.10782 1.17418 0.81433 0.72786 0.70790 0.88023 0.92615 0.93495 0.16135 0.19812 0.21188 0.50292 0.26669 0.49894 0.21409 0.50226 0.26684 0.50174 0.23873 0.50259 0.25814 0.50231 0.26715 0.50249 0.25293 0.50286 0.25696 0.50240 0.26973 0.50129 0.25609 0.50021 0.22115 0.50123 0.25410 0.50099 0.23651 0.50159 0.25525 0.50146 0.25461 0.50341 0.25191 0.50610 0.25267 0.50283 0.24983 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Si Si O O O C C C C C C C H H H H H H H H H H H H H H H H H H 1.491713 1.553458 -0.971709 -0.540223 -0.281467 -1.064210 -1.050297 -1.035951 -1.062239 -1.048068 0.306919 -0.736938 0.230383 0.286976 0.230895 0.259525 0.239272 0.230540 0.244584 0.240182 0.227871 0.242617 0.278644 0.244673 0.262497 0.243167 0.243926 0.244686 0.241231 0.247344 0.00000 2.10669602e-01 3.63121454e-01 2.10464975e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5355 0.9230 0.5349 1.1936 -82.0021 -85.1250 -91.0306 0.6061 1.6995 -3.7922 4.0505 0.9276 -4.9781 0.6061 1.6995 -3.7922 90.9531 -16.6148 -33.1278 26.3315 -26.6581 -16.8580 22.1089 -6.4368 -12.0053 -3.3795 -2283.1897 -1313.9528 -687.4415 -77.6353 26.5555 -82.8693 -37.9043 11.2788 -42.0254 -572.6351 -514.8934 -350.1382 -27.3607 16.8714 -33.0359 0 -1081.4065811 6.545E-9 2.108E-5 3.0114202,0.6896571,-3.7010774,0.4506481,1.2635163,-2.8194395 C01 [X(C7H18O3Si2)] 0.2106696 0.3631215 0.210465 @ 0.000005500 -0.000033140 -0.000006623 -0.000055976 -0.000028398 -0.000001090 -0.000029272 0.000064507 0.000058933 0.000063119 -0.000024427 -0.000075923 -0.000011855 -0.000015846 -0.000009793 0.000006212 0.000034479 0.000009306 -0.000012404 -0.000042681 -0.000038746 -0.000007035 0.000010036 -0.000021876 0.000001466 0.000008273 0.000004279 -0.000015564 0.000002763 0.000002695 0.000003430 0.000054818 0.000060179 0.000018396 0.000010535 -0.000005095 0.000003508 -0.000007990 -0.000001707 -0.000003703 -0.000010549 -0.000016809 -0.000002528 -0.000013347 0.000010850 0.000001173 0.000011527 -0.000004471 -0.000004117 0.000018015 0.000009308 0.000015712 -0.000000942 0.000013616 0.000004924 -0.000005145 0.000001258 0.000006818 -0.000004880 0.000007553 0.000001277 0.000000411 -0.000003571 0.000005800 -0.000008630 0.000007775 0.000005791 0.000000250 -0.000004606 0.000005560 -0.000006252 -0.000006492 0.000001537 -0.000002812 0.000000554 0.000001499 -0.000003473 0.000005266 -0.000000146 -0.000002091 0.000000281 -0.000004502 0.000002699 0.000009628 0.000002015 0.000001919 -0.000003547 -0.000006637 -0.000009627 -0.000001128 188.24409999999995 AuxInfo=1/0/N:12,6,7,8,9,10,11,5,4,3,1,2/E:(2,3,4)(5,6)/CRV:7.3,8.1/rA:30SiSiOOO1CCCCCC3CHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;;s1;s1;s1;s2;s2;s4s5;s11;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2120 CBGUSER 000116807 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C7H18O3Si2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 188.24409999999995 0 1 AuxInfo=1/0/N:12,6,7,8,9,10,11,5,4,3,1,2/E:(2,3,4)(5,6)/CRV:7.3,8.1/rA:30SiSiOOO1CCCCCC3CHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;;s1;s1;s1;s2;s2;s4s5;s11;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11940.inp" -scrdir="/scratch/" chk=000116807-Freq.chk nprocshared=8 mem=21GB #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 000116807 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 28 28 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 27.9769284 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000303 0.000071 0.131159 0.031185 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.567240e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 992.2157602818 172 384 172 56 56 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 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.24409999999995 AuxInfo=1/0/N:12,6,7,8,9,10,11,5,4,3,1,2/E:(2,3,4)(5,6)/CRV:7.3,8.1/rA:30SiSiOOO1CCCCCC3CHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;;s1;s1;s1;s2;s2;s4s5;s11;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.316993 0.000000 1.733956 1.684968 0.000000 4.102951 1.803053 2.860956 0.000000 3.661641 3.127981 3.353114 2.318196 0.000000 1.904245 4.039338 2.962294 4.730552 3.466598 0.000000 1.903720 4.249291 2.938333 4.291668 3.704157 3.143513 0.000000 1.903762 4.530137 2.891941 5.671763 5.547261 3.157279 3.146000 0.000000 4.210131 1.894025 2.969160 2.977785 3.484213 4.103518 5.488419 5.384162 0.000000 4.631195 1.883853 2.916704 2.857830 4.834339 5.721095 5.426440 5.345110 3.198785 0.000000 4.205650 2.832216 3.467992 1.380807 1.258577 4.457038 4.093040 6.008574 3.563440 4.206133 0.000000 5.535724 4.146819 4.853336 2.400869 2.464961 5.831290 5.033336 7.328839 4.898987 5.169942 1.514397 0.000000 2.524570 4.115859 3.208936 5.112494 4.069210 1.105513 4.103337 3.352179 3.787404 5.725380 5.009378 6.459999 0.000000 2.497120 3.871374 3.174246 4.209579 2.566050 1.104442 3.327990 4.094918 3.810141 5.699167 3.692302 5.004875 1.796363 0.000000 2.523607 5.110447 3.918010 5.697185 4.224418 1.106178 3.376201 3.422446 5.193477 6.759160 5.288692 6.558222 1.787818 1.793899 0.000000 2.508831 4.146168 3.199835 3.771344 2.896682 3.308749 1.104625 4.095381 5.307930 5.471952 3.287287 4.088823 4.325554 3.115752 3.616762 0.000000 2.517759 4.381055 3.134497 4.388793 4.332491 4.097437 1.104896 3.361267 5.895007 5.197262 4.424988 5.225879 4.960510 4.315714 4.400313 1.793464 0.000000 2.522767 5.291902 3.897821 5.348678 4.476355 3.410209 1.106114 3.376932 6.397743 6.496421 5.014473 5.877496 4.416574 3.705171 3.274218 1.789065 1.789828 0.000000 2.514436 4.665383 3.094777 5.769042 6.008795 4.106654 3.349121 1.104819 5.805041 5.120168 6.266190 7.493875 4.350820 4.939825 4.431913 4.354428 3.190320 3.668411 0.000000 2.516963 4.584207 3.128535 5.982848 5.939929 3.350721 4.100331 1.104960 5.138714 5.329615 6.422439 7.831853 3.170717 4.337628 3.709823 4.949820 4.362464 4.390436 1.787087 0.000000 2.524543 5.526567 3.863235 6.541882 6.131281 3.416677 3.387549 1.105935 6.300919 6.428804 6.715119 7.988568 3.696516 4.420901 3.316195 4.390175 3.697548 3.247425 1.790401 1.789425 0.000000 5.245744 2.511153 3.905875 3.176728 3.949478 5.133233 6.381322 6.449620 1.104875 3.405906 3.803609 4.912416 4.831335 4.717713 6.211260 6.091299 6.730795 7.330118 6.805758 6.203148 7.386791 0.000000 4.042805 2.498538 3.200848 3.209008 2.921992 3.492687 5.262473 5.409078 1.103236 4.124675 3.349519 4.715920 3.213600 3.017511 4.525504 4.980961 5.854252 6.068842 5.995207 5.229265 6.194093 1.791585 0.000000 4.390405 2.506082 3.235112 3.941406 4.425758 4.256214 5.932928 5.209056 1.105042 3.473147 4.598785 5.973817 3.687216 4.211215 5.310274 5.932637 6.330289 6.782109 5.655958 4.746294 6.132719 1.789278 1.792079 0.000000 4.695591 2.487161 3.121530 3.041709 5.089987 6.057596 5.159614 5.341376 4.125467 1.103511 4.355790 5.150199 6.224225 6.068041 7.022908 5.247297 4.721809 6.225409 4.930366 5.508268 6.386360 4.388378 4.939005 4.464953 0.000000 5.593187 2.503744 3.865080 3.056434 5.191847 6.518375 6.322192 6.417254 3.412778 1.104040 4.413678 5.178015 6.487881 6.362892 7.588003 6.230744 6.113181 7.412829 6.222622 6.367592 7.498059 3.252446 4.390667 3.777921 1.788518 0.000000 4.821859 2.498963 3.186933 3.846281 5.612357 5.914845 5.875033 5.169964 3.473351 1.104204 5.142381 6.210991 5.758357 6.065786 6.933032 6.090815 5.648341 6.883778 4.909052 4.967996 6.275473 3.767265 4.466938 3.389810 1.787000 1.792568 0.000000 6.322486 4.389460 5.412137 2.652682 3.191090 6.583908 6.005262 8.073779 4.952528 5.188558 2.156750 1.103602 7.086557 5.743525 7.390012 5.114855 6.150514 6.900906 8.213596 8.481124 8.812200 4.718958 4.887533 6.045297 5.260365 4.961430 6.250814 0.000000 5.928904 4.976697 5.516065 3.340306 2.620801 5.973623 5.292350 7.788781 5.535100 6.176151 2.157201 1.099592 6.669448 5.047733 6.566943 4.242731 5.625703 5.983908 8.051413 8.330768 8.335401 5.583849 5.151498 6.608748 6.181300 6.220846 7.185552 1.805775 0.000000 5.638647 4.424783 4.976119 2.683937 3.157278 6.245354 4.866018 7.325493 5.525758 5.183051 2.152980 1.104213 6.954763 5.541716 6.932634 3.974182 4.844721 5.711737 7.344205 7.930687 7.974157 5.603837 5.466799 6.551512 4.928567 5.250539 6.247759 1.775615 1.803510 0.000000 C7H18O3Si2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.24409999999995 AuxInfo=1/0/N:12,6,7,8,9,10,11,5,4,3,1,2/E:(2,3,4)(5,6)/CRV:7.3,8.1/rA:30SiSiOOO1CCCCCC3CHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;;s1;s1;s1;s2;s2;s4s5;s11;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8238700 0.5070124 0.4085662 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= 6786 NPrTT= 32182 LenC2= 6343 LenP2D= 19499. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 5.06D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 166 166 166 166 167 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1080.82027928025 -1081.03274476193 -0.212465481680 -1081.20858316262 -0.175838400690 -1079.70934730872 1.499235853897 -1081.23545294636 -1.526105637638 -1081.40228724453 -0.166834298171 -1081.40566633123 -0.003379086696 -1081.40635865557 -0.000692324343 -1081.40651752668 -0.000158871112 -1081.40652185956 -0.000004332878 -1081.40648204919 0.000039810367 -1081.40648199511 0.000000054082 -1081.40648213298 -0.000000137871 -1081.40648243410 -0.000000301112 -1081.40648245289 -0.000000018792 -1081.40648245418 -0.000000001288 -1081.40648245419 -0.000000000019 -1081.40648245418 0.000000000019 -1081.40648245 18 1.076885685052e+03 -4.537618785308e+03 1.387110857521e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383711. IVT= 110058 IEndB= 110058 NGot= 2818572288 MDV= 2707777350 LenX= 2707777350 LenY= 2707747325 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= 14878 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 2818571812 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113282463. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 6.98D-15 1.08D-09 XBig12= 1.27D+02 3.60D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 6.98D-15 1.08D-09 XBig12= 2.34D+01 1.25D+00. 90 vectors produced by pass 2 Test12= 6.98D-15 1.08D-09 XBig12= 3.47D-02 2.79D-02. 90 vectors produced by pass 3 Test12= 6.98D-15 1.08D-09 XBig12= 1.18D-05 3.52D-04. 43 vectors produced by pass 4 Test12= 6.98D-15 1.08D-09 XBig12= 5.70D-10 2.42D-06. 4 vectors produced by pass 5 Test12= 6.98D-15 1.08D-09 XBig12= 6.36D-14 3.82D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 407 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 136.156 1.188 131.605 3.974 -1.491 120.267 197.617 -4.892 201.096 14.791 -13.669 195.501 (Enter /mnt/data/applications/G09/g09/l716.exe) PT947.100S 2017-08-28T21:56:19.000+02:00 -65.50606 -65.46242 -18.77816 -18.75446 -18.73321 -10.03043 -9.90340 -9.87871 -9.87751 -9.86509 -9.86311 -9.85989 -5.12139 -5.07990 -3.53453 -3.53215 -3.52931 -3.49314 -3.48907 -3.48898 -0.98884 -0.90732 -0.86443 -0.67980 -0.64557 -0.63514 -0.62208 -0.60572 -0.60304 -0.53290 -0.47419 -0.43127 -0.41183 -0.39897 -0.38453 -0.37170 -0.36765 -0.36443 -0.35949 -0.35684 -0.35494 -0.35445 -0.34583 -0.34285 -0.33842 -0.33510 -0.32904 -0.31836 -0.30834 -0.29613 -0.27691 -0.27110 -0.25924 -0.23572 -0.22965 -0.21942 -0.04431 0.02919 0.04453 0.06023 0.06591 0.08791 0.09101 0.09179 0.10518 0.11806 0.12373 0.13147 0.13721 0.14128 0.14410 0.15376 0.15624 0.16777 0.17437 0.17580 0.18211 0.18546 0.19179 0.19354 0.19567 0.20191 0.20685 0.21219 0.21303 0.23506 0.24246 0.25425 0.26598 0.27023 0.27255 0.27633 0.28331 0.28381 0.29472 0.29932 0.30589 0.32643 0.33025 0.35267 0.35681 0.38178 0.38886 0.39733 0.40433 0.41616 0.43886 0.46985 0.49050 0.50742 0.51680 0.53584 0.55249 0.59042 0.60235 0.64512 0.70343 0.73576 0.78657 0.80257 0.83892 0.85374 0.86171 0.86740 0.89278 0.91372 0.92310 0.94615 0.95328 1.01663 1.02225 1.03859 1.04540 1.05760 1.06189 1.07084 1.08844 1.09774 1.10398 1.10833 1.12178 1.13693 1.14284 1.16513 1.17774 1.19176 1.21096 1.24167 1.25454 1.51559 1.66741 1.70146 4.90065 4.92275 5.00270 5.01273 5.03884 5.07032 5.49491 5.64413 22.35992 22.58693 22.59804 22.60131 22.60649 22.61627 22.62356 41.48321 41.53608 41.54388 142.82158 142.97404 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Si Si O O O C C C C C C C H H H H H H H H H H H H H H H H H H 1.491639 1.554124 -0.971999 -0.540407 -0.281560 -1.064074 -1.050477 -1.035862 -1.062483 -1.048088 0.306993 -0.736909 0.230372 0.286939 0.230885 0.259565 0.239330 0.230620 0.244562 0.240167 0.227837 0.242664 0.278674 0.244703 0.262476 0.243150 0.243904 0.244687 0.241231 0.247338 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Si Si O O O C C C C C C C 1.491639 1.554124 -0.971999 -0.540407 -0.281560 -0.315878 -0.320961 -0.323297 -0.296442 -0.298559 0.306993 -0.003653 0.00000 -2.60736988e-01 3.51449748e-01 -1.69684710e-01 1.36156485e+02 1.18800837e+00 1.31604579e+02 3.97431232e+00 -1.49115216e+00 1.20267485e+02 -18.5634 -13.8481 -11.9232 -0.0022 -0.0014 0.0009 20.8457 34.2315 52.7463 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.5108 34.1142 52.6760 64.1702 77.8266 88.6577 99.4342 113.2268 113.7119 133.6157 134.9391 151.3777 155.6349 166.8415 171.3683 187.0950 205.2822 216.3270 227.3032 250.8862 304.0685 311.5999 362.9875 461.1400 563.1763 570.2407 607.8925 643.7450 674.6137 699.1781 701.6073 727.8682 746.8433 812.5743 813.7383 816.0444 845.2239 890.1875 899.3596 909.3321 914.0427 924.5791 938.5164 1001.7476 1027.5833 1043.2519 1239.6462 1292.6733 1296.9955 1304.5039 1308.1842 1318.4110 1379.2677 1434.8070 1437.0092 1441.9325 1444.5723 1445.5040 1446.9132 1448.5156 1450.5016 1452.8425 1453.8566 1455.7700 1469.8031 1612.5769 2980.7783 2983.0902 2985.0353 2991.8508 2998.0365 3005.8886 3081.3152 3084.7427 3087.9165 3093.2254 3093.6892 3094.9017 3096.4432 3098.1339 3103.1297 3107.6343 3108.8577 3140.3414 3.2808 3.4599 3.5095 3.9749 2.8983 1.2705 3.8577 1.0295 1.0301 1.0427 1.0308 1.6159 1.6257 2.2772 2.7971 2.6304 2.9297 2.7203 3.3253 3.6571 4.8941 4.9256 3.8881 4.7882 4.0532 3.1533 4.2714 6.3018 4.2599 2.7923 2.8576 2.2235 1.1747 1.3934 1.3792 1.2832 2.0036 1.4940 2.6569 1.7185 1.6548 1.7195 1.6449 1.7975 8.4139 1.7086 4.9617 1.2110 1.2102 1.2048 1.1998 1.2046 1.2547 1.0525 1.0505 1.0530 1.0485 1.0514 1.0529 1.0575 1.0643 1.0477 1.0482 1.0500 1.0489 8.4089 1.0342 1.0343 1.0343 1.0346 1.0348 1.0363 1.0977 1.0977 1.0975 1.0981 1.0985 1.0971 1.0990 1.0989 1.0984 1.0983 1.0987 1.1015 0.0008 0.0024 0.0057 0.0096 0.0103 0.0059 0.0225 0.0078 0.0078 0.0110 0.0111 0.0218 0.0232 0.0373 0.0484 0.0542 0.0727 0.0750 0.1012 0.1356 0.2666 0.2818 0.3018 0.5999 0.7574 0.6041 0.9300 1.5387 1.1422 0.8042 0.8288 0.6940 0.3860 0.5421 0.5381 0.5035 0.8433 0.6975 1.2662 0.8372 0.8145 0.8660 0.8536 1.0628 5.2346 1.0957 4.4924 1.1923 1.1994 1.2080 1.2097 1.2337 1.4063 1.2766 1.2781 1.2900 1.2891 1.2943 1.2988 1.3073 1.3194 1.3030 1.3053 1.3111 1.3351 12.8835 5.4138 5.4228 5.4299 5.4562 5.4797 5.5167 6.1405 6.1542 6.1658 6.1903 6.1943 6.1912 6.2082 6.2144 6.2315 6.2494 6.2563 6.4001 0.4243 2.8875 3.3190 0.3458 2.5857 0.3794 2.0777 0.0329 0.0635 0.0673 0.0139 0.4035 0.3709 0.0391 1.7150 0.0694 3.0739 0.6826 11.0888 8.0388 25.6813 36.0428 34.4326 7.1720 4.2818 3.9911 11.6090 31.4574 28.9303 11.1613 11.5055 10.4089 0.2154 9.6457 18.1396 0.7757 77.1516 147.0126 11.1189 111.9203 123.9949 276.9859 81.0212 82.8603 554.0312 23.2856 382.0185 50.7268 33.4967 63.7902 57.5056 36.4867 64.1622 0.9483 4.3799 1.7042 6.2471 5.4161 11.4495 12.8816 31.9088 5.4343 16.3406 12.0481 17.4717 209.9773 15.5255 10.5437 14.1153 6.5858 6.9818 3.2336 11.6125 6.4855 39.6955 6.9588 15.8530 8.6492 13.6401 6.1237 14.9861 10.1113 6.9483 12.6438 14 14 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.02 0.00 0.02 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