Gaussian 09 GINC-KIMIK2108 CBGUSER 000118544 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 136.0618 0 1 AuxInfo=1/0/N:10,7,6,5,9,8,2,4,3,1/CRV:5.3,6.3,8.1,9.1/rA:20OOO1O1CCCC3C3CHHHHHHHHHH/rB:;;;;s1;s2s6;s1s3s5;s4s5;s9;s5;s5;s6;s6;s7;s7;s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3005.inp" -scrdir="/scratch/" chk=000118544.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 000118544 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 9 10 10 10 6 8 7 20 8 9 8 9 11 12 7 13 14 15 16 10 17 18 19 1.4314 1.3674 1.4224 0.9726 1.2227 1.2296 1.5088 1.5156 1.0954 1.0956 1.5166 1.0954 1.0962 1.0934 1.0945 1.5075 1.0936 1.0927 1.0928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 8 8 8 9 9 11 1 1 1 7 7 13 2 2 2 6 6 15 1 1 3 4 4 5 9 9 9 17 17 18 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 8 20 9 11 12 11 12 12 7 13 14 13 14 14 6 15 16 15 16 16 3 5 5 5 10 10 17 18 19 18 19 19 115.5291 107.4608 116.6025 107.8419 107.7527 107.3927 107.2824 109.8808 109.0405 109.6391 108.5666 109.9333 109.802 109.8348 109.0447 108.5203 107.8185 111.0368 111.241 109.0856 125.6537 108.6653 125.6756 123.2574 120.7417 115.9908 109.7372 109.5726 109.5985 108.926 108.7625 110.2267 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 6 6 20 20 20 9 9 11 11 12 12 8 8 11 11 12 12 1 1 1 13 13 13 14 14 14 4 4 4 5 5 5 1 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 6 6 6 8 8 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 7 13 14 3 5 6 15 16 1 3 1 3 1 3 4 10 4 10 4 10 2 15 16 2 15 16 2 15 16 17 18 19 17 18 19 179.9993 -59.597 60.397 0.0019 179.1846 58.1115 179.1848 -62.7883 -178.5647 0.6177 60.6114 -120.2061 -57.9536 121.2288 -2.3942 178.7613 118.6676 -60.1769 -123.2549 57.9006 -60.8774 179.5982 57.9058 178.8999 59.3755 -62.3169 57.9564 -61.5681 176.7396 2.3605 -117.1964 121.7328 -178.7637 61.6794 -59.3914 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 96 120 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 20 20 20 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= 3240 NPrTT= 16530 LenC2= 3012 LenP2D= 10500. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 3.61D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Using GEDIIS/GDIIS optimizer. local minimum Step number 39 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00085 0.00101 0.00137 0.00372 0.00577 0.01235 0.02185 0.02802 0.04156 0.04542 0.04907 0.05525 0.05780 0.05835 0.06201 0.06929 0.07282 0.09982 0.10903 0.11778 0.12564 0.13163 0.13853 0.15416 0.16094 0.16248 0.17371 0.19389 0.20859 0.22033 0.22558 0.23035 0.25246 0.26277 0.28663 0.30151 0.31104 0.31501 0.32464 0.33961 0.34076 0.34191 0.34267 0.34367 0.34416 0.34569 0.34718 0.35249 0.37129 0.43234 0.48883 0.52706 0.75017 0.90063 RFO step: Lambda=-2.58250832D-08. 1 2 3 0.00374542 0.00000662 0.00000000 0.00000409 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.83012 2.63430 2.77035 1.87308 2.36057 2.36956 2.86616 2.92495 2.08642 2.09046 2.88174 2.08745 2.08664 2.08435 2.09645 2.87582 2.08032 2.09345 2.08790 2.03026 1.87989 1.96192 1.90833 1.92598 1.90437 1.87623 1.88523 1.84335 1.90104 1.88677 1.96625 1.95151 1.91162 1.95612 1.83865 1.94291 1.91071 1.91310 1.90024 2.15852 1.93057 2.19373 2.13162 2.14188 2.00967 1.92314 1.90444 1.94890 1.89284 1.92248 1.87040 -2.92768 -0.81161 1.26422 -0.06160 3.05232 1.00915 3.08563 -1.14058 -1.53950 1.57373 2.62595 -0.54400 0.55476 -2.61520 0.26079 -2.87415 2.38079 -0.75415 -1.86207 1.28617 -1.12113 3.12856 1.04533 3.08885 1.05534 -1.02789 0.92700 -1.10650 3.09345 0.29669 -1.77973 2.43908 -2.85160 1.35517 -0.70921 -0.00004 0.00008 0.00003 0.00000 -0.00001 0.00000 -0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00008 0.00011 0.00003 -0.00001 -0.00002 -0.00002 -0.00004 0.00000 0.00002 0.00005 0.00002 0.00002 0.00003 0.00002 0.00002 0.00013 0.00002 0.00000 0.00000 0.00013 -0.00004 0.00030 -0.00001 0.00006 -0.00004 -0.00014 -0.00019 0.00006 0.00011 -0.00008 -0.00001 -0.00001 -0.00008 -0.00001 -0.00004 0.00002 0.00005 -0.00005 0.00004 -0.00003 -0.00005 0.00009 0.00014 -0.00004 -0.00010 -0.00008 0.00008 0.00009 -0.00011 -0.00002 0.00004 0.00349 0.00357 0.00350 -0.00015 0.00007 -0.00033 -0.00030 -0.00026 0.00192 0.00214 0.00179 0.00201 0.00199 0.00221 -0.00081 -0.00107 -0.00067 -0.00092 -0.00099 -0.00124 0.00039 0.00041 0.00036 0.00021 0.00024 0.00019 0.00033 0.00035 0.00030 0.00115 0.00128 0.00113 0.00141 0.00154 0.00138 -0.00006 0.00009 0.00006 0.00001 -0.00003 0.00001 -0.00006 -0.00005 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00002 -0.00002 -0.00003 0.00001 -0.00004 0.00001 -0.00001 0.00001 0.00004 0.00001 -0.00011 -0.00004 0.00009 0.00001 -0.00003 0.00003 -0.00002 0.00004 -0.00004 0.00002 0.00001 0.00001 -0.00001 -0.00003 0.00002 0.00001 0.00003 -0.00012 0.00009 -0.00001 -0.00005 0.00006 -0.00005 0.00005 -0.00002 0.00004 -0.00006 0.00004 0.00039 0.00043 0.00045 -0.00013 -0.00005 0.00016 0.00012 0.00013 0.00007 0.00015 0.00008 0.00016 0.00013 0.00021 -0.00059 -0.00058 -0.00058 -0.00056 -0.00053 -0.00052 -0.00006 -0.00005 -0.00005 -0.00010 -0.00009 -0.00009 -0.00012 -0.00011 -0.00011 -0.00039 -0.00043 -0.00051 -0.00040 -0.00044 -0.00052 -0.00014 0.00020 0.00008 0.00001 -0.00004 -0.00001 -0.00011 -0.00005 0.00002 0.00004 0.00000 0.00002 0.00002 0.00000 0.00000 0.00010 0.00003 -0.00004 0.00001 0.00012 -0.00003 0.00033 0.00000 -0.00004 -0.00008 -0.00005 -0.00018 0.00004 0.00014 -0.00010 0.00003 -0.00005 -0.00006 -0.00001 -0.00003 0.00001 0.00002 -0.00003 0.00005 0.00000 -0.00017 0.00018 0.00013 -0.00009 -0.00004 -0.00013 0.00014 0.00007 -0.00007 -0.00008 0.00008 0.00387 0.00400 0.00396 -0.00028 0.00001 -0.00018 -0.00018 -0.00013 0.00198 0.00229 0.00187 0.00217 0.00211 0.00241 -0.00140 -0.00164 -0.00124 -0.00148 -0.00152 -0.00176 0.00033 0.00036 0.00031 0.00011 0.00015 0.00010 0.00021 0.00024 0.00019 0.00077 0.00085 0.00062 0.00101 0.00110 0.00087 2.82998 2.63450 2.77043 1.87308 2.36053 2.36955 2.86605 2.92490 2.08644 2.09050 2.88174 2.08747 2.08666 2.08435 2.09645 2.87592 2.08035 2.09341 2.08790 2.03038 1.87986 1.96226 1.90833 1.92593 1.90429 1.87618 1.88506 1.84339 1.90118 1.88667 1.96628 1.95146 1.91156 1.95612 1.83862 1.94292 1.91072 1.91307 1.90030 2.15852 1.93040 2.19391 2.13175 2.14179 2.00963 1.92301 1.90458 1.94898 1.89277 1.92240 1.87048 -2.92381 -0.80760 1.26818 -0.06188 3.05233 1.00898 3.08545 -1.14072 -1.53752 1.57602 2.62782 -0.54183 0.55687 -2.61278 0.25939 -2.87580 2.37955 -0.75564 -1.86359 1.28441 -1.12080 3.12892 1.04563 3.08896 1.05549 -1.02779 0.92721 -1.10626 3.09364 0.29745 -1.77888 2.43970 -2.85059 1.35627 -0.70834 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000013 0.009896 0.003745 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.170242e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 9 10 10 10 6 8 7 20 8 9 8 9 11 12 7 13 14 15 16 10 17 18 19 1.4976 1.394 1.466 0.9912 1.2492 1.2539 1.5167 1.5478 1.1041 1.1062 1.525 1.1046 1.1042 1.103 1.1094 1.5218 1.1009 1.1078 1.1049 -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 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 6 7 8 8 8 9 9 11 1 1 1 7 7 13 2 2 2 6 6 15 1 1 3 4 4 5 9 9 9 17 17 18 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 8 20 9 11 12 11 12 12 7 13 14 13 14 14 6 15 16 15 16 16 3 5 5 5 10 10 17 18 19 18 19 19 116.3254 107.71 112.4099 109.3395 110.3504 109.1122 107.5002 108.0158 105.6163 108.9218 108.1041 112.6575 111.8132 109.528 112.0777 105.3469 111.3207 109.4754 109.6125 108.876 123.674 110.6133 125.6916 122.1327 122.7205 115.1457 110.1877 109.1166 111.664 108.452 110.1499 107.1659 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 6 6 20 20 20 9 9 11 11 12 12 8 8 11 11 12 12 1 1 1 13 13 13 14 14 14 4 4 4 5 5 1 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 6 6 6 8 8 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 7 13 14 3 5 6 15 16 1 3 1 3 1 3 4 10 4 10 4 10 2 15 16 2 15 16 2 15 16 17 18 19 17 18 -167.7437 -46.5018 72.4347 -3.5294 174.8848 57.8202 176.7936 -65.3505 -88.2069 90.1682 150.4559 -31.169 31.7852 -149.8397 14.9421 -164.6769 136.4092 -43.2098 -106.6889 73.6921 -64.2358 179.2531 59.8928 176.9779 60.4668 -58.8936 53.1132 -63.3979 177.2418 16.9989 -101.971 139.7488 -163.3846 77.6455 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 136.0618 AuxInfo=1/0/N:10,7,6,5,9,8,2,4,3,1/CRV:5.3,6.3,8.1,9.1/rA:20OOO1O1CCCC3C3CHHHHHHHHHH/rB:;;;;s1;s2s6;s1s3s5;s4s5;s9;s5;s5;s6;s6;s7;s7;s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 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105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13229 0.85936 0.94437 0.87451 1.00088 1.19628 1.26617 0.13686 0.38548 0.46396 1.13228 0.85957 0.94336 0.89077 1.16622 1.11987 1.18292 0.38641 0.32849 0.41957 1.13253 0.85912 0.98160 0.84225 1.31209 1.07764 0.99584 0.41662 0.19708 0.35209 1.13253 0.85914 0.98126 0.85175 1.34540 1.10289 0.92857 0.41137 0.21287 0.32772 1.17414 0.81409 0.72781 0.65548 0.88252 0.91328 0.94167 0.09591 0.17777 0.20498 1.17431 0.81418 0.75099 0.57568 0.77903 0.85998 0.99135 0.01213 0.08744 0.21964 1.17432 0.81423 0.74575 0.59482 0.93029 0.85162 0.84330 0.14990 0.14224 0.10150 1.17454 0.81400 0.80456 0.19885 0.84216 0.89138 0.74252 0.05079 0.06415 0.16476 1.17462 0.81396 0.79452 0.31546 0.92005 0.87495 0.67078 0.05060 0.01360 0.15436 1.17417 0.81426 0.73038 0.69780 0.91462 0.91678 0.92738 0.19027 0.19166 0.19932 0.50582 0.23453 0.50595 0.23523 0.51536 0.26321 0.51346 0.23692 0.51751 0.25755 0.52013 0.27645 0.50758 0.22807 0.50897 0.25792 0.50943 0.26002 0.49452 0.15379 0.0862 3.7567 -2.0552 4.2830 -65.2636 -62.4894 -57.3991 15.8157 4.1190 1.1400 -3.5462 -0.7721 4.3183 15.8157 4.1190 1.1400 40.3835 2.8221 0.8919 -5.8338 -7.3967 -29.5068 6.9209 -2.8298 0.6220 5.2988 -2550.8942 -372.8410 -104.5821 163.7996 90.8382 -31.8753 9.6198 0.3261 -2.1167 -482.2256 -428.0978 -71.3407 -12.8874 -0.6073 -3.4124 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.0618 AuxInfo=1/0/N:10,7,6,5,9,8,2,4,3,1/CRV:5.3,6.3,8.1,9.1/rA:20OOO1O1CCCC3C3CHHHHHHHHHH/rB:;;;;s1;s2s6;s1s3s5;s4s5;s9;s5;s5;s6;s6;s7;s7;s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.892844 0.000000 2.331246 4.973486 0.000000 3.230131 5.652970 3.493792 0.000000 2.394243 5.081212 2.464046 2.456145 0.000000 1.497635 2.480966 2.768352 4.247027 3.785790 0.000000 2.407897 1.466004 4.236030 4.892757 4.765609 1.524951 0.000000 1.394013 4.250965 1.249161 2.831463 1.516707 2.457207 3.699571 0.000000 3.221867 5.814929 3.335537 1.253919 1.547819 4.514104 5.299788 2.546779 0.000000 4.643443 7.126151 4.618311 2.439511 2.591040 6.001954 6.741833 3.908650 1.521821 0.000000 3.283978 5.966261 2.669062 3.233816 1.104088 4.568037 5.691738 2.151402 2.175735 2.724731 0.000000 2.489990 4.705155 3.292800 3.061583 1.106224 3.975825 4.698681 2.165892 2.156210 2.929332 1.788359 0.000000 2.129802 3.450798 2.588111 4.063707 4.046000 1.104633 2.200799 2.641314 4.536363 6.054245 4.776634 4.490739 0.000000 2.118943 2.721422 2.881544 5.105611 4.194219 1.104200 2.190003 2.813825 5.190139 6.625448 4.786516 4.349810 1.804137 0.000000 3.381143 2.054669 4.888399 5.786526 5.758654 2.159544 1.102990 4.566801 6.282773 7.754786 6.639555 5.759033 2.539604 2.545843 0.000000 2.636759 2.136021 4.539879 4.371730 4.748724 2.166090 1.109394 3.883536 4.960154 6.361408 5.774448 4.695581 2.534991 3.099722 1.799749 0.000000 5.287894 7.612400 5.424369 2.598003 3.515090 6.580258 7.167863 4.706831 2.164279 1.100856 3.790791 3.791335 6.564737 7.321277 8.160956 6.630626 0.000000 5.201320 7.869822 4.666092 3.038510 2.982380 6.495216 7.413474 4.217864 2.155782 1.107806 2.732280 3.542524 6.446523 7.025177 8.384135 7.114011 1.791956 0.000000 4.857208 7.141868 5.069428 3.258801 2.743820 6.313454 6.983037 4.226940 2.185886 1.104867 2.782947 2.696829 6.544633 6.851719 8.046450 6.670448 1.808478 1.780577 0.000000 2.492303 0.991191 4.715369 5.159460 4.398454 2.635547 2.003917 3.809719 5.167358 6.383047 5.285072 3.879687 3.665836 2.939681 2.875713 2.420410 6.897013 7.160937 6.302110 0.000000 2.3414518 0.6111482 0.5567789 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= 117 117 117 117 117 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 3240 NPrTT= 16530 LenC2= 3036 LenP2D= 10568. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 4.14D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 118 118 118 118 118 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -534.564763945247 -534.640232491052 -0.075468545805 -534.726450708967 -0.086218217914 -534.205301390968 0.521149317998 -534.815250169799 -0.609948778830 -534.845778006965 -0.030527837166 -534.854819704434 -0.009041697469 -534.855194896879 -0.000375192445 -534.855215461063 -0.000020564184 -534.855221582754 -0.000006121692 -534.855332253328 -0.000110670574 -534.855332254814 -0.000000001485 -534.855332336249 -0.000000081435 -534.855332387432 -0.000000051183 -534.855332388126 -0.000000000695 -534.855332388209 -0.000000000083 -534.855332388213 -0.000000000003 -534.855332388206 0.000000000007 -534.855332388 18 5.332006497228e+02 -2.317711488570e+03 7.178656033508e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27390642. IVT= 63470 IEndB= 63470 NGot= 2818572288 MDV= 2792151389 LenX= 2792151389 LenY= 2792136548 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.39321311e-02 1.47799149e+00 -8.08588000e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.004984567 0.026569477 -0.005369337 -0.021697206 0.010538010 0.023693112 -0.008824464 -0.034003953 0.004792973 0.012559656 -0.034705226 0.006522452 -0.000000299 0.000910510 -0.001124983 -0.025831414 -0.023682646 -0.004733993 0.009835433 -0.000363872 -0.008006333 0.028708322 0.016115949 -0.001141860 0.000328451 0.011759627 0.000164284 0.001868131 -0.000288323 -0.001661181 -0.002899144 0.010298572 0.000076154 -0.003362064 0.009821430 -0.002937508 0.002540045 -0.008155710 -0.002619025 -0.001042789 -0.005140024 0.003802210 -0.003350438 -0.003693137 0.002121049 0.000745763 -0.002215886 -0.014480332 0.003734837 -0.002465567 0.000860675 -0.000336446 0.009510125 0.003076344 0.000039801 0.008515258 -0.005606875 0.011968392 0.010675385 0.002572173 0.034705226 0.011757216 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -534.875520458037 -534.875597974413 -0.000077516376 -534.875597260846 0.000000713568 -534.875598417298 -0.000001156452 -534.875675337379 -0.000076920081 -534.875675161864 0.000000175515 -534.875675469134 -0.000000307270 -534.875675492939 -0.000000023805 -534.875675516342 -0.000000023403 -534.875675516560 -0.000000000217 -534.875675516565 -0.000000000005 -534.875675516571 -0.000000000006 -534.875675517 12 5.324821487248e+02 -2.313290790668e+03 7.161616761583e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27392878. IVT= 63470 IEndB= 63470 NGot= 2818572288 MDV= 2792151389 LenX= 2792151389 LenY= 2792136548 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 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 -18.818597 -18.777244 -18.771732 -18.760556 -10.043028 -10.017624 -9.962017 -9.953338 -9.938790 -9.918789 -1.019291 -0.974966 -0.944660 -0.926120 -0.739476 -0.703163 -0.674068 -0.589536 -0.529759 -0.502116 -0.468586 -0.456395 -0.442433 -0.437013 -0.417268 -0.407407 -0.389933 -0.383864 -0.375390 -0.367032 -0.363216 -0.340233 -0.326264 -0.318731 -0.281079 -0.268574 -0.239412 -0.223181 -0.222034 -0.082445 -0.059820 0.025937 0.064005 0.075172 0.091778 0.099119 0.112792 0.116570 0.125693 0.129452 0.140049 0.142819 0.164416 0.171800 0.182891 0.187150 0.199607 0.210017 0.223642 0.235238 0.248615 0.266867 0.272870 0.295515 0.300254 0.322663 0.328808 0.336063 0.348882 0.369721 0.382589 0.401254 0.420007 0.438196 0.464730 0.473336 0.495249 0.511350 0.618760 0.640665 0.645074 0.675162 0.689989 0.722821 0.748038 0.781795 0.794671 0.826683 0.849697 0.856662 0.867763 0.900477 0.924283 0.928179 0.974636 0.995074 1.012749 1.051706 1.061737 1.081633 1.091170 1.099758 1.110277 1.208663 1.234862 1.334397 1.591812 1.612244 1.647718 1.707245 22.347320 22.450095 22.459414 22.576661 22.593935 22.614369 41.469434 41.487538 41.497604 41.523699 29.115895 29.117020 29.117112 29.119211 15.957204 15.958051 15.958381 15.959233 15.953742 15.954890 2.483185 2.655784 2.734725 2.632008 1.587713 1.626172 1.522247 1.711016 1.719437 1.651230 1.378938 1.425486 1.489967 1.269876 1.543269 1.825451 1.576544 1.447619 1.493727 1.429800 1.694883 1.687962 1.809568 2.224486 2.071688 2.323943 2.442154 2.257046 2.314410 2.046138 2.316155 2.011963 1.489205 1.468619 1.308733 1.468412 1.241857 1.515639 1.324977 1.429993 1.307427 1.193790 1.258788 1.729020 1.548475 1.619871 1.531885 1.344653 1.325233 1.710649 1.337621 1.391303 1.512742 1.297410 2.017477 1.994281 1.902472 1.553007 2.154813 2.064482 2.239247 2.341648 1.612948 1.947283 2.229829 2.355893 3.175340 2.751448 2.500474 2.437144 2.517322 2.554917 2.627518 2.563156 2.730345 2.609780 2.779865 2.786757 2.815137 3.009087 2.928999 2.900385 2.898145 2.767130 2.747478 2.784067 2.751744 2.643517 2.627959 2.827491 2.677540 2.637742 2.656331 2.569629 2.775300 2.889339 5.095618 4.737846 5.079655 5.291138 57.412675 57.404753 57.406150 57.379448 57.382369 57.391212 105.853468 105.849121 105.847386 105.843196 5.324821487248D+02 PT2210.800S 2017-08-28T15:38:04.000+02:00 Mulliken charges: 1 1 2 3 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2S 20 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13241 0.85929 0.95194 0.89037 1.01403 1.18337 1.21676 0.19783 0.40710 0.42538 1.13237 0.85949 0.94812 0.90571 1.12375 0.99158 1.31819 0.39200 0.25178 0.51926 1.13255 0.85914 0.97896 0.85394 1.27898 1.05477 1.03882 0.44073 0.24318 0.34582 1.13257 0.85912 0.98125 0.86239 1.25276 0.99868 1.10948 0.40454 0.30197 0.28690 1.17421 0.81411 0.72826 0.69063 0.88752 0.91258 0.90932 0.13389 0.17885 0.15970 1.17444 0.81417 0.75351 0.60136 0.76390 0.86098 0.95782 0.04907 0.12454 0.15097 1.17439 0.81426 0.74434 0.60894 0.92570 0.75959 0.90887 0.16891 0.08852 0.13177 1.17465 0.81395 0.80743 0.23010 0.82861 0.85324 0.74903 0.05359 0.06362 0.13100 1.17473 0.81396 0.80002 0.33386 0.86884 0.72998 0.82212 0.05637 0.10007 0.05961 1.17420 0.81431 0.72865 0.71120 0.87615 0.91225 0.94927 0.14563 0.19240 0.24890 0.50316 0.24250 0.50163 0.24018 0.50808 0.25640 0.51023 0.24596 0.51342 0.26911 0.51126 0.27651 0.50450 0.23239 0.50062 0.24946 0.50616 0.25716 0.48597 0.16518 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O C C C C C C H H H H H H H H H H -0.278477 -0.442266 -0.226878 -0.189649 -0.589054 -0.250764 -0.325289 0.294775 0.240434 -0.752959 0.254341 0.258195 0.235512 0.243809 0.217474 0.212230 0.263105 0.249928 0.236680 0.348854 0.00000 9.89340166e-01 9.40335909e-01 3.10709143e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5147 2.3901 0.7897 3.5581 -58.8442 -58.3268 -63.8848 12.7310 2.7599 3.7192 1.5077 2.0251 -3.5329 12.7310 2.7599 3.7192 108.9858 -15.8587 13.5620 9.5790 -32.7546 11.9818 2.9575 -2.3286 -1.3057 -6.7102 -2157.1672 -299.6189 -344.7627 98.2926 -41.4548 -77.5797 55.4202 -9.5751 50.1098 -388.2418 -384.6525 -120.7669 26.8273 -10.9349 -11.9510 0 -534.8756755 8.993E-9 2.459E-5 1.1209639,1.5056248,-2.6265887,9.4652134,2.0519264,2.7651641 C01 [X(C6H10O4)] 0.9893402 0.9403359 0.3107091 @ -0.000097819 0.000022243 -0.000034472 -0.000013768 0.000022509 0.000008801 -0.000016401 0.000013668 0.000006440 0.000002421 0.000009873 -0.000009545 -0.000034771 -0.000030801 -0.000025107 0.000038532 0.000038179 -0.000009256 0.000014907 -0.000039509 -0.000008125 0.000099925 -0.000045354 0.000024958 0.000002825 -0.000016123 0.000035847 0.000007417 -0.000009447 0.000024966 0.000002218 0.000006771 -0.000000977 -0.000001742 0.000009906 0.000010130 -0.000002620 -0.000009808 0.000002883 -0.000003968 -0.000005209 -0.000002503 0.000002383 0.000003788 -0.000003135 0.000002847 0.000002948 0.000000484 -0.000002337 0.000006818 -0.000002924 -0.000004131 0.000010291 -0.000011050 0.000002091 0.000010376 -0.000003970 0.000001991 -0.000001119 -0.000003443 136.0618 AuxInfo=1/0/N:10,7,6,5,9,8,2,4,3,1/CRV:5.3,6.3,8.1,9.1/rA:20OOO1O1CCCC3C3CHHHHHHHHHH/rB:;;;;s1;s2s6;s1s3s5;s4s5;s9;s5;s5;s6;s6;s7;s7;s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2108 CBGUSER 000118544 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C6H10O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.0618 0 1 AuxInfo=1/0/N:10,7,6,5,9,8,2,4,3,1/CRV:5.3,6.3,8.1,9.1/rA:20OOO1O1CCCC3C3CHHHHHHHHHH/rB:;;;;s1;s2s6;s1s3s5;s4s5;s9;s5;s5;s6;s6;s7;s7;s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6278.inp" -scrdir="/scratch/" chk=000118544-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 000118544 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000074 0.000028 0.074494 0.029496 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.283351e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 529.7713107016 120 280 120 39 39 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.0618 AuxInfo=1/0/N:10,7,6,5,9,8,2,4,3,1/CRV:5.3,6.3,8.1,9.1/rA:20OOO1O1CCCC3C3CHHHHHHHHHH/rB:;;;;s1;s2s6;s1s3s5;s4s5;s9;s5;s5;s6;s6;s7;s7;s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.892844 0.000000 2.331246 4.973485 0.000000 3.230131 5.652970 3.493792 0.000000 2.394242 5.081212 2.464046 2.456146 0.000000 1.497636 2.480965 2.768352 4.247027 3.785790 0.000000 2.407897 1.466003 4.236029 4.892758 4.765609 1.524951 0.000000 1.394012 4.250964 1.249161 2.831464 1.516707 2.457207 3.699571 0.000000 3.221867 5.814929 3.335536 1.253919 1.547819 4.514104 5.299788 2.546779 0.000000 4.643443 7.126151 4.618311 2.439511 2.591040 6.001954 6.741833 3.908650 1.521821 0.000000 3.283977 5.966260 2.669062 3.233815 1.104087 4.568037 5.691738 2.151402 2.175734 2.724731 0.000000 2.489990 4.705154 3.292800 3.061583 1.106223 3.975826 4.698681 2.165892 2.156209 2.929332 1.788358 0.000000 2.129802 3.450797 2.588111 4.063707 4.046000 1.104633 2.200798 2.641314 4.536362 6.054244 4.776633 4.490739 0.000000 2.118943 2.721422 2.881544 5.105611 4.194219 1.104200 2.190002 2.813825 5.190139 6.625448 4.786515 4.349810 1.804137 0.000000 3.381143 2.054668 4.888399 5.786527 5.758654 2.159544 1.102990 4.566801 6.282773 7.754786 6.639555 5.759033 2.539604 2.545843 0.000000 2.636759 2.136020 4.539878 4.371730 4.748724 2.166090 1.109395 3.883536 4.960154 6.361407 5.774448 4.695581 2.534991 3.099722 1.799749 0.000000 5.287893 7.612399 5.424369 2.598002 3.515090 6.580258 7.167863 4.706831 2.164279 1.100856 3.790791 3.791335 6.564737 7.321277 8.160956 6.630626 0.000000 5.201320 7.869821 4.666092 3.038510 2.982380 6.495216 7.413474 4.217864 2.155783 1.107806 2.732280 3.542523 6.446523 7.025178 8.384136 7.114011 1.791956 0.000000 4.857207 7.141868 5.069428 3.258801 2.743820 6.313454 6.983037 4.226940 2.185886 1.104868 2.782947 2.696828 6.544633 6.851719 8.046450 6.670447 1.808478 1.780577 0.000000 2.492304 0.991190 4.715369 5.159460 4.398454 2.635547 2.003917 3.809718 5.167358 6.383048 5.285072 3.879688 3.665836 2.939680 2.875712 2.420410 6.897013 7.160937 6.302110 0.000000 C6H10O4 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 0 136.0618 AuxInfo=1/0/N:10,7,6,5,9,8,2,4,3,1/CRV:5.3,6.3,8.1,9.1/rA:20OOO1O1CCCC3C3CHHHHHHHHHH/rB:;;;;s1;s2s6;s1s3s5;s4s5;s9;s5;s5;s6;s6;s7;s7;s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;; 2.3414519 0.6111482 0.5567789 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= 3240 NPrTT= 16530 LenC2= 3036 LenP2D= 10568. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 4.14D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 118 118 118 118 118 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -534.602634179922 -534.674812422220 -0.072178242299 -534.754576765915 -0.079764343695 -534.221348650018 0.533228115897 -534.832168040874 -0.610819390855 -534.866088969176 -0.033920928302 -534.875239547240 -0.009150578064 -534.875591636247 -0.000352089007 -534.875598814552 -0.000007178305 -534.875600820470 -0.000002005918 -534.875690162146 -0.000089341677 -534.875690131039 0.000000031108 -534.875690240960 -0.000000109922 -534.875690278469 -0.000000037509 -534.875690280485 -0.000000002015 -534.875690280820 -0.000000000335 -534.875690280848 -0.000000000028 -534.875690280847 0.000000000001 -534.875690281 18 5.324821072718e+02 -2.313290840635e+03 7.161617323809e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=27393078. IVT= 63670 IEndB= 63670 NGot= 2818572288 MDV= 2792151189 LenX= 2792151189 LenY= 2792136348 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= 7260 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 2818571964 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=27385729. 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 5.01D-15 1.59D-09 XBig12= 8.38D+01 4.75D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 5.01D-15 1.59D-09 XBig12= 4.97D+01 2.25D+00. 60 vectors produced by pass 2 Test12= 5.01D-15 1.59D-09 XBig12= 8.89D-02 4.25D-02. 60 vectors produced by pass 3 Test12= 5.01D-15 1.59D-09 XBig12= 6.11D-05 9.93D-04. 35 vectors produced by pass 4 Test12= 5.01D-15 1.59D-09 XBig12= 4.19D-09 5.89D-06. 3 vectors produced by pass 5 Test12= 5.01D-15 1.59D-09 XBig12= 2.39D-13 7.03D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 278 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 77.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 94.307 -0.391 68.806 -6.722 0.576 68.614 127.324 8.061 125.859 -13.104 4.693 126.875 (Enter /mnt/data/applications/G09/g09/l716.exe) PT355S 2017-08-28T15:38:59.000+02:00 -18.81859 -18.77725 -18.77173 -18.76056 -10.04303 -10.01762 -9.96202 -9.95334 -9.93879 -9.91879 -1.01929 -0.97497 -0.94466 -0.92612 -0.73948 -0.70316 -0.67407 -0.58953 -0.52976 -0.50212 -0.46859 -0.45639 -0.44243 -0.43701 -0.41727 -0.40741 -0.38993 -0.38387 -0.37539 -0.36703 -0.36322 -0.34023 -0.32626 -0.31873 -0.28108 -0.26857 -0.23941 -0.22318 -0.22204 -0.08244 -0.05982 0.02593 0.06401 0.07517 0.09179 0.09912 0.11279 0.11657 0.12569 0.12945 0.14004 0.14282 0.16442 0.17180 0.18289 0.18715 0.19961 0.21002 0.22363 0.23523 0.24862 0.26688 0.27289 0.29555 0.30025 0.32267 0.32881 0.33606 0.34887 0.36974 0.38256 0.40123 0.41997 0.43818 0.46472 0.47336 0.49526 0.51134 0.61876 0.64067 0.64507 0.67517 0.69001 0.72279 0.74804 0.78180 0.79468 0.82668 0.84970 0.85667 0.86777 0.90048 0.92430 0.92818 0.97465 0.99507 1.01275 1.05170 1.06173 1.08163 1.09117 1.09976 1.11029 1.20865 1.23486 1.33442 1.59180 1.61225 1.64772 1.70722 22.34732 22.45010 22.45941 22.57666 22.59393 22.61437 41.46944 41.48754 41.49760 41.52370 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 O O O O C C C C C C H H H H H H H H H H -0.278452 -0.442259 -0.226852 -0.189608 -0.588955 -0.250722 -0.325432 0.294724 0.240345 -0.752953 0.254328 0.258189 0.235506 0.243806 0.217493 0.212275 0.263105 0.249925 0.236674 0.348864 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O O O C C C C C C -0.278452 -0.093395 -0.226852 -0.189608 -0.076439 0.228590 0.104336 0.294724 0.240345 -0.003248 0.00000 1.06360434e+00 -3.30568175e-01 -8.48022919e-01 9.43074829e+01 -3.90969878e-01 6.88062304e+01 -6.72232158e+00 5.75916026e-01 6.86141425e+01 -10.7568 -1.3624 -0.0006 -0.0006 -0.0003 12.1758 18.6834 37.7163 53.6779 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 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 17.3464 37.5534 53.6645 75.6909 103.5437 117.9524 175.3399 219.7514 291.5747 308.2329 375.9037 407.6176 453.4237 476.6700 515.8029 590.1614 709.3340 765.8023 823.9363 856.3760 864.8621 924.5568 962.3362 980.5904 1017.3316 1051.6378 1081.5488 1131.7568 1162.8086 1185.8808 1217.1665 1238.1534 1280.6770 1332.0058 1356.3006 1372.0564 1383.4229 1421.4502 1443.3759 1449.2504 1455.5473 1458.4878 1641.1176 1661.1949 2982.2207 2983.0830 3012.2810 3019.8698 3069.0826 3082.1946 3083.2135 3094.1540 3125.2473 3563.9126 5.3215 3.8719 5.0381 4.2529 1.6621 1.7315 3.7469 5.5989 2.7267 2.7478 2.0152 1.2745 2.4983 2.6739 5.0888 4.8543 5.6493 2.4699 3.3354 1.8065 2.6775 3.9413 2.0314 2.4161 1.8032 2.9090 1.8516 2.0165 2.2897 1.1924 1.1987 1.9673 1.7124 1.2113 1.3814 1.2305 1.2751 1.1243 1.0637 1.0866 1.0578 1.0845 8.6725 9.6961 1.0672 1.0381 1.0603 1.0571 1.0954 1.1000 1.0967 1.1085 1.1004 1.0657 0.0009 0.0032 0.0085 0.0144 0.0105 0.0142 0.0679 0.1593 0.1366 0.1538 0.1678 0.1248 0.3026 0.3580 0.7977 0.9961 1.6747 0.8534 1.3341 0.7806 1.1800 1.9850 1.1084 1.3688 1.0995 1.8955 1.2761 1.5218 1.8241 0.9880 1.0463 1.7769 1.6548 1.2662 1.4972 1.3648 1.4378 1.3384 1.3057 1.3447 1.3204 1.3592 13.7617 15.7648 5.5923 5.4426 5.6688 5.6799 6.0792 6.1567 6.1424 6.2528 6.3325 7.9751 1.9619 3.1003 5.4393 4.5258 0.2769 1.1099 2.9458 12.7151 7.1291 2.8069 26.2015 157.1534 3.5767 8.1320 12.3531 10.6169 0.1021 9.5261 5.2548 6.0024 18.6745 40.7261 49.3385 50.0451 18.4569 48.4585 8.8293 186.6330 79.8329 8.6750 22.6187 176.5697 135.3583 10.2671 3.3952 56.4532 22.6975 35.7152 25.8714 14.7714 20.1892 5.8356 168.2120 147.3398 46.2420 2.2327 5.9693 13.2649 9.7583 4.4252 25.7972 23.5336 9.9341 5.6100 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.02 -0.13 0.10 -0.16 0.22 -0.14 -0.01 -0.10 -0.06 0.20 0.15 0.08 -0.04 -0.14 -0.01 0.01 -0.08 0.12 -0.13 0.01 -0.06 -0.02 -0.13 0.01 0.10 0.05 0.02 0.10 0.11 -0.03 -0.13 -0.18 -0.18 -0.07 -0.27 0.12 0.03 -0.23 0.18 0.12 0.06 0.20 -0.11 0.05 -0.04 -0.23 -0.13 -0.15 0.21 0.23 0.03 0.03 0.17 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