Gaussian 09 GINC-KIMIK2027 CBGUSER 000077449 EM64L-G09RevD.01 9-Jun-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 184.10459999999995 0 1 AuxInfo=1/0/N:13,14,12,9,10,11,5,7,8,6,4,2,3,1/E:(1,2)(4,5)(8,9)(12,13)/CRV:4.3,5.3,7.3,8.3,9.3,10.3/rA:28OOOOC3C3C3C3C3C3CCCCHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s3s6;s5s7;s5s8;s4s5;s1;s2;s3;s9;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13654.inp" -scrdir="/scratch/" chk=000077449.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000077449 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 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 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 0 0 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 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 1 1 2 2 3 3 4 4 5 5 5 6 6 7 8 9 10 11 11 12 12 12 13 13 13 14 14 14 6 12 7 13 8 14 11 28 9 10 11 7 8 9 10 15 16 17 18 19 20 21 22 23 24 25 26 27 1.3635 1.4255 1.3623 1.4263 1.3625 1.4261 1.4225 0.9725 1.3948 1.3949 1.4912 1.395 1.395 1.3948 1.3949 1.0849 1.0874 1.0954 1.0952 1.0936 1.0957 1.094 1.0953 1.0954 1.0951 1.0944 1.0948 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 8 11 9 9 10 1 1 7 2 2 6 3 3 6 5 5 7 5 5 8 4 4 4 5 5 17 1 1 1 19 19 20 2 2 2 22 22 23 3 3 3 25 25 26 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 12 13 14 28 10 11 11 7 8 8 6 9 9 6 10 10 7 15 15 8 16 16 5 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 116.9854 117.0264 117.0207 108.2584 120.0032 119.9758 120.021 119.9846 120.0212 119.9941 120.5597 119.4339 120.0064 120.5884 119.417 119.9946 119.9973 116.6794 123.3231 120.0044 120.2902 119.7052 109.3976 108.7659 108.4974 111.6047 111.3805 107.0979 110.051 112.2108 107.9162 110.3908 108.0063 108.124 111.6423 111.6402 107.0743 112.4523 106.8221 106.8168 110.7102 110.4844 108.2505 110.061 108.6308 108.6388 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 6 6 6 13 13 7 7 7 14 14 8 8 8 28 28 28 10 10 11 11 9 9 11 11 9 9 9 10 10 10 1 1 8 8 1 1 7 7 2 2 6 6 3 3 6 6 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 6 6 12 12 12 7 7 13 13 13 8 8 14 14 14 11 11 11 9 9 9 9 10 10 10 10 11 11 11 11 11 11 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 7 8 19 20 21 6 9 22 23 24 6 10 25 26 27 5 17 18 7 15 7 15 8 16 8 16 4 17 18 4 17 18 2 9 2 9 3 10 3 10 5 15 5 15 5 16 5 16 -60.0104 120.0724 96.0073 -27.3361 -146.3577 179.9945 -0.054 63.4758 -63.355 -179.9358 -89.9905 89.9653 60.6155 -61.5732 179.5823 49.8647 -72.2698 171.5565 -0.0046 -179.8446 -179.9891 0.1709 0.008 179.8641 179.9925 -0.1514 -90.01 30.4061 150.0518 90.0055 -149.5784 -29.9327 0.0311 -179.9201 179.9484 -0.0028 -0.121 179.9235 179.9617 0.0062 -179.9497 -0.1208 0.002 179.8309 -179.9649 0.1782 -0.0088 -179.8657 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 168 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 28 28 28 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= 6328 NPrTT= 32214 LenC2= 5906 LenP2D= 19907. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 3.03D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00136 0.00650 0.01058 0.01305 0.01355 0.01571 0.01673 0.01871 0.02150 0.02162 0.02176 0.02188 0.02200 0.02301 0.02506 0.02722 0.02745 0.06204 0.07213 0.10032 0.10193 0.10251 0.10562 0.10712 0.10847 0.11833 0.13650 0.14352 0.15577 0.15882 0.15988 0.16020 0.16023 0.16028 0.16070 0.16089 0.16138 0.16391 0.16449 0.20753 0.22397 0.23421 0.23670 0.24002 0.24965 0.25116 0.25329 0.26934 0.32797 0.33761 0.33917 0.34141 0.34183 0.34203 0.34211 0.34271 0.34307 0.34317 0.34400 0.34477 0.35105 0.35258 0.36242 0.37447 0.39594 0.41658 0.41904 0.42266 0.43876 0.45290 0.46404 0.46964 0.48805 0.49433 0.52898 0.54715 0.57361 0.70670 RFO step: Lambda=-3.79411216D-08. 1 2 0.00101383 0.00000097 0.00000092 0.00000002 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 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 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 2.66579 2.79398 2.65914 2.76710 2.64438 2.78372 2.77794 1.87313 2.67897 2.65778 2.87908 2.70295 2.69199 2.66715 2.68092 2.06845 2.06641 2.10091 2.08776 2.08264 2.09483 2.08063 2.09193 2.09276 2.07875 2.07991 2.09226 2.08147 2.03639 2.05013 2.11739 1.89467 2.09102 2.09152 2.10063 2.12227 2.08791 2.06726 2.00808 2.16143 2.11320 2.19757 1.98880 2.09605 2.09026 2.08691 2.10593 2.10851 2.10859 2.06588 1.98013 1.93628 1.80689 1.91442 1.94110 1.88056 1.92987 1.92870 1.83499 1.92179 1.92763 1.91934 1.93986 1.94511 1.83428 1.91338 1.91524 1.91451 1.94253 1.93779 1.81873 1.91175 1.93767 1.91389 -1.11260 2.14574 1.09483 -1.03749 -3.10770 -3.04988 0.05907 1.02809 -1.11185 3.09878 -0.43570 2.74811 1.24934 -0.88522 -2.94427 0.87950 -1.28476 2.98561 0.00490 -3.12326 -3.13057 0.02446 -0.01204 -3.13150 3.12339 0.00393 -2.55108 -0.37498 1.70357 0.59668 2.77278 -1.43186 0.08254 -3.02740 3.10872 -0.00121 -0.07430 3.02270 -3.10281 -0.00581 -3.10537 0.02264 0.00170 3.12971 3.11462 -0.04857 0.01255 3.13254 -0.00006 -0.00004 0.00003 0.00003 0.00004 -0.00006 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00005 0.00008 0.00007 0.00015 -0.00003 -0.00004 0.00001 0.00001 -0.00003 0.00004 -0.00002 -0.00007 -0.00003 -0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00009 -0.00008 0.00002 -0.00001 -0.00004 -0.00004 -0.00004 0.00001 -0.00009 0.00008 0.00005 -0.00002 -0.00003 -0.00005 0.00004 0.00001 -0.00006 0.00001 0.00006 -0.00001 0.00006 -0.00005 -0.00004 -0.00005 0.00009 0.00002 -0.00002 0.00005 -0.00001 -0.00006 0.00002 0.00000 0.00004 0.00000 -0.00008 0.00001 0.00003 -0.00003 0.00000 -0.00003 -0.00002 0.00005 0.00003 -0.00002 0.00014 -0.00002 -0.00006 -0.00016 0.00013 0.00058 0.00058 0.00049 0.00056 0.00051 0.00006 0.00016 -0.00013 -0.00008 -0.00010 0.00075 0.00056 0.00007 0.00006 -0.00015 0.00067 0.00068 0.00064 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00004 0.00002 0.00005 -0.00147 -0.00149 -0.00151 -0.00148 -0.00150 -0.00152 -0.00007 -0.00016 -0.00007 -0.00016 -0.00004 0.00017 -0.00004 0.00016 -0.00002 -0.00002 0.00009 0.00008 0.00009 0.00006 -0.00009 -0.00012 -0.00010 -0.00012 0.00002 0.00000 -0.00001 -0.00013 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00011 0.00001 0.00003 0.00009 -0.00001 0.00000 0.00001 0.00008 -0.00005 -0.00003 0.00000 -0.00001 0.00001 -0.00005 0.00000 0.00003 0.00001 -0.00004 0.00003 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00006 -0.00004 0.00000 -0.00003 0.00000 0.00003 0.00001 -0.00005 0.00004 -0.00004 0.00000 -0.00001 0.00000 0.00005 -0.00002 -0.00002 0.00008 0.00003 0.00001 -0.00004 -0.00005 -0.00002 0.00017 0.00011 0.00128 0.00131 0.00134 -0.00015 -0.00016 0.00007 0.00001 0.00004 -0.00041 -0.00022 0.00038 0.00036 0.00037 0.00034 0.00039 0.00038 0.00001 -0.00002 0.00002 0.00000 -0.00009 0.00002 -0.00011 0.00001 -0.00002 -0.00004 -0.00011 -0.00001 -0.00003 -0.00009 -0.00011 -0.00010 -0.00006 -0.00005 0.00022 0.00003 0.00016 -0.00004 0.00007 0.00010 0.00006 0.00009 -0.00007 -0.00018 0.00011 -0.00001 -0.00013 -0.00017 0.00010 0.00007 0.00013 -0.00016 -0.00005 0.00001 0.00002 -0.00002 0.00004 -0.00001 -0.00007 -0.00001 -0.00004 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00009 -0.00007 0.00003 0.00010 -0.00004 0.00000 0.00005 0.00000 -0.00009 0.00009 0.00013 -0.00007 -0.00006 -0.00005 0.00003 0.00002 -0.00011 0.00002 0.00009 -0.00001 0.00002 -0.00001 -0.00005 -0.00005 0.00010 0.00003 -0.00002 0.00011 -0.00005 -0.00006 -0.00001 0.00001 0.00007 0.00001 -0.00013 0.00006 -0.00002 -0.00003 -0.00002 -0.00004 0.00003 0.00003 0.00001 0.00006 0.00017 -0.00001 -0.00011 -0.00021 0.00011 0.00074 0.00068 0.00177 0.00188 0.00185 -0.00009 0.00000 -0.00006 -0.00007 -0.00006 0.00034 0.00033 0.00045 0.00043 0.00022 0.00101 0.00107 0.00103 0.00000 -0.00002 0.00000 -0.00002 -0.00008 0.00007 -0.00008 0.00006 -0.00149 -0.00153 -0.00162 -0.00149 -0.00153 -0.00161 -0.00018 -0.00027 -0.00012 -0.00021 0.00019 0.00020 0.00012 0.00013 0.00006 0.00007 0.00015 0.00017 0.00002 -0.00012 0.00002 -0.00013 2.66566 2.79382 2.65923 2.76717 2.64452 2.78356 2.77789 1.87313 2.67898 2.65776 2.87912 2.70295 2.69191 2.66714 2.68088 2.06845 2.06640 2.10090 2.08776 2.08266 2.09485 2.08063 2.09192 2.09275 2.07874 2.08000 2.09218 2.08149 2.03649 2.05009 2.11739 1.89471 2.09101 2.09143 2.10072 2.12240 2.08784 2.06721 2.00804 2.16146 2.11322 2.19746 1.98882 2.09614 2.09025 2.08694 2.10592 2.10847 2.10854 2.06597 1.98016 1.93626 1.80700 1.91437 1.94104 1.88055 1.92987 1.92877 1.83500 1.92166 1.92768 1.91933 1.93984 1.94509 1.83425 1.91341 1.91527 1.91452 1.94258 1.93796 1.81872 1.91165 1.93746 1.91400 -1.11185 2.14643 1.09660 -1.03561 -3.10586 -3.04998 0.05906 1.02803 -1.11193 3.09872 -0.43536 2.74844 1.24978 -0.88480 -2.94405 0.88051 -1.28369 2.98664 0.00489 -3.12328 -3.13057 0.02444 -0.01212 -3.13144 3.12331 0.00399 -2.55257 -0.37651 1.70195 0.59519 2.77125 -1.43348 0.08236 -3.02766 3.10860 -0.00142 -0.07411 3.02290 -3.10269 -0.00569 -3.10531 0.02271 0.00185 3.12988 3.11465 -0.04869 0.01257 3.13241 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000012 0.003785 0.001014 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.719249e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 3 3 4 4 5 5 5 6 6 7 8 9 10 11 11 12 12 12 13 13 13 14 14 14 6 12 7 13 8 14 11 28 9 10 11 7 8 9 10 15 16 17 18 19 20 21 22 23 24 25 26 27 1.4107 1.4785 1.4072 1.4643 1.3993 1.4731 1.47 0.9912 1.4176 1.4064 1.5235 1.4303 1.4245 1.4114 1.4187 1.0946 1.0935 1.1118 1.1048 1.1021 1.1085 1.101 1.107 1.1074 1.1 1.1006 1.1072 1.1015 -DE/DX = -0.0001|-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 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 6 7 8 11 9 9 10 1 1 7 2 2 6 3 3 6 5 5 7 5 5 8 4 4 4 5 5 17 1 1 1 19 19 20 2 2 2 22 22 23 3 3 3 25 25 26 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 12 13 14 28 10 11 11 7 8 8 6 9 9 6 10 10 7 15 15 8 16 16 5 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 116.6767 117.4639 121.3177 108.5564 119.8064 119.8352 120.3574 121.5971 119.6284 118.4455 115.0547 123.8408 121.0776 125.9114 113.95 120.0949 119.7629 119.5714 120.6612 120.8089 120.8134 118.366 113.4532 110.9405 103.5269 109.6884 111.2167 107.748 110.5731 110.5061 105.1373 110.1103 110.4449 109.9702 111.1459 111.4466 105.0968 109.6286 109.7351 109.6933 111.2986 111.0274 104.2056 109.5353 111.0204 109.6576 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 6 6 6 13 13 7 7 7 14 14 8 8 8 28 28 28 10 10 11 11 9 9 11 11 9 9 9 10 10 10 1 1 8 8 1 1 7 7 2 2 6 6 3 3 6 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 6 6 12 12 12 7 7 13 13 13 8 8 14 14 14 11 11 11 9 9 9 9 10 10 10 10 11 11 11 11 11 11 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 7 8 19 20 21 6 9 22 23 24 6 10 25 26 27 5 17 18 7 15 7 15 8 16 8 16 4 17 18 4 17 18 2 9 2 9 3 10 3 10 5 15 5 15 5 16 5 -63.747 122.9421 62.7292 -59.4435 -178.0583 -174.7455 3.3843 58.9051 -63.7045 177.5469 -24.9639 157.455 71.5816 -50.7196 -168.694 50.3917 -73.6112 171.0631 0.2806 -178.9498 -179.3684 1.4012 -0.69 -179.4218 178.9571 0.2253 -146.1659 -21.4846 97.6072 34.1871 158.8684 -82.0398 4.7294 -173.457 178.1168 -0.0695 -4.2568 173.188 -177.778 -0.3331 -177.9245 1.2973 0.0973 179.3191 178.4548 -2.783 0.7191 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 184.10459999999995 AuxInfo=1/0/N:13,14,12,9,10,11,5,7,8,6,4,2,3,1/E:(1,2)(4,5)(8,9)(12,13)/CRV:4.3,5.3,7.3,8.3,9.3,10.3/rA:28OOOOC3C3C3C3C3C3CCCCHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s3s6;s5s7;s5s8;s4s5;s1;s2;s3;s9;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.769071 0.000000 2.770476 4.789403 0.000000 6.262203 5.464198 5.465270 0.000000 4.153290 3.655112 3.655304 2.378303 0.000000 1.363495 2.394632 2.395106 4.939353 2.789796 0.000000 2.388791 1.362279 3.664592 4.439464 2.415866 1.394997 0.000000 2.389205 3.664192 1.362462 4.439991 2.416060 1.394967 2.416108 0.000000 3.660808 2.380919 4.152305 3.215507 1.394838 2.416114 1.394801 2.789891 0.000000 3.661074 4.151914 2.380960 3.216065 1.394860 2.416033 2.789679 1.394903 2.415988 0.000000 5.644539 4.880317 4.880948 1.422483 1.491249 4.281046 3.781369 3.781914 2.499585 2.500173 0.000000 1.425548 2.908087 3.814863 7.219376 4.966018 2.378085 2.978252 3.456167 4.286339 4.631155 6.419002 0.000000 4.193720 1.426276 6.029899 5.489619 4.090800 3.675059 2.378205 4.792826 2.696391 4.958277 4.984039 4.229086 0.000000 3.396018 5.511621 1.426125 6.404486 4.455555 3.233448 4.466923 2.378157 4.965049 3.217797 5.591203 3.990356 6.755739 0.000000 4.570231 2.674925 5.235554 3.244376 2.116927 3.420352 2.187458 3.873446 1.084870 3.375528 2.646733 5.048106 2.379569 6.019035 0.000000 4.537997 5.239295 2.614189 3.306653 2.158257 3.399495 3.877052 2.152073 3.403358 1.087385 2.712385 5.526499 6.016017 3.286660 4.267307 0.000000 6.132819 4.923406 5.714799 2.055726 2.150990 4.793583 4.033014 4.529295 2.662776 3.367215 1.095433 6.724994 4.747542 6.327153 2.403634 3.697525 0.000000 6.129596 5.713696 4.918057 2.052152 2.148016 4.790246 4.527155 4.028643 3.365985 2.657738 1.095161 6.887477 5.927930 5.439544 3.635316 2.464252 1.762037 0.000000 2.072983 2.557594 4.741343 7.544547 5.397363 2.940342 3.122179 4.217569 4.471090 5.294352 6.816440 1.093631 3.734265 5.051027 5.055026 6.272974 7.011934 7.415828 0.000000 2.100880 3.032542 3.892723 7.030001 4.684007 2.521806 2.958347 3.429095 4.067161 4.421336 6.053973 1.095715 4.205973 3.819770 4.790742 5.287567 6.266326 6.437768 1.797679 0.000000 2.046596 3.975087 4.082965 8.133374 5.873977 3.214658 4.019730 4.073870 5.314368 5.355443 7.335287 1.094006 5.290113 4.038799 6.119363 6.143542 7.701925 7.720426 1.769906 1.772914 0.000000 4.692970 2.094352 6.287313 4.975606 4.020729 4.037537 2.721132 5.013129 2.708756 5.006287 4.740722 4.999612 1.095315 7.183573 2.202564 6.014795 4.525094 5.776666 4.551785 5.071060 6.056519 0.000000 4.693066 2.094379 6.286518 5.443858 4.019984 4.036864 2.720278 5.012494 2.707834 5.005590 4.739957 4.582034 1.095382 6.853104 2.203771 6.014825 4.311823 5.613186 4.205015 4.290634 5.650433 1.820991 0.000000 4.671382 2.037293 6.825198 6.547674 5.171256 4.431289 3.272736 5.667069 3.776750 5.972212 6.076130 4.487992 1.095054 7.508404 3.456802 7.044350 5.804353 7.019227 3.754197 4.563317 5.466225 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0.87019 0.88097 0.89364 0.90467 0.92272 0.92504 0.93986 0.96441 0.99826 1.02063 1.03983 1.05184 1.06379 1.06829 1.07507 1.08686 1.09158 1.11191 1.12686 1.14812 1.15082 1.16417 1.20686 1.22074 1.26869 1.27613 1.33366 1.41632 1.66673 1.73609 1.77013 1.83013 22.27653 22.51841 22.52520 22.53146 22.54662 22.60116 22.62000 22.69496 22.71335 22.82495 41.49513 41.55439 41.57879 41.58658 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 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 -18.80162 -18.77355 -18.76796 -18.75116 -9.96520 -9.95696 -9.95465 -9.95429 -9.93859 -9.93855 -9.93439 -9.90737 -9.90237 -9.89447 -1.00582 -0.98284 -0.96548 -0.94152 -0.78916 -0.71206 -0.69818 -0.65768 -0.64680 -0.63198 -0.59783 -0.54942 -0.53609 -0.49702 -0.47493 -0.46363 -0.45066 -0.44246 -0.43789 -0.41754 -0.41198 -0.39999 -0.39962 -0.39095 -0.38765 -0.37403 -0.36159 -0.34672 -0.33324 -0.30677 -0.29604 -0.29217 -0.27540 -0.26274 -0.23329 -0.22002 -0.21096 -0.20451 -0.18808 -0.03440 -0.02681 0.03091 0.05933 0.06551 0.07370 0.08520 0.09979 0.10521 0.11375 0.12775 0.13441 0.14488 0.15628 0.15820 0.16098 0.16693 0.16840 0.17234 0.17966 0.19018 0.19660 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13217 0.85956 0.93257 0.89223 1.01623 1.30549 1.16146 0.17977 0.40421 0.36727 1.13219 0.85948 0.93677 0.88646 1.19263 0.97834 1.30606 0.35782 0.13472 0.46241 1.13216 0.85960 0.93137 0.88879 1.22340 1.14210 1.12301 0.33371 0.28966 0.34158 1.13229 0.85953 0.94546 0.88746 1.25404 1.16431 1.04634 0.48964 0.36868 0.26956 1.17432 0.81389 0.75615 0.37213 0.91168 0.92495 0.78437 -0.14155 -0.27906 0.19774 1.17425 0.81389 0.76328 0.29889 0.78765 0.95213 0.86686 0.02092 0.06727 0.21583 1.17432 0.81385 0.77400 0.26068 0.94296 0.79923 0.84852 -0.02708 -0.06642 0.19016 1.17433 0.81388 0.76974 0.27899 0.90668 0.84437 0.83134 -0.02940 -0.07858 0.19170 1.17423 0.81397 0.74113 0.55333 0.91135 0.93848 0.82649 0.17510 0.12220 0.30678 1.17430 0.81397 0.74822 0.54912 0.91023 0.94420 0.79968 0.15723 0.23166 0.25016 1.17429 0.81415 0.74095 0.66825 0.86004 0.98653 0.79459 0.10697 0.26281 0.07580 1.17430 0.81433 0.74969 0.66716 0.89339 0.93193 0.83664 0.15528 0.18267 0.13043 1.17428 0.81428 0.74867 0.68059 0.87614 0.82458 0.96648 0.15544 0.14171 0.17697 1.17431 0.81431 0.74868 0.67323 0.91833 0.93492 0.80519 0.16226 0.18166 0.12037 0.52010 0.22259 0.51511 0.22044 0.52340 0.29021 0.51966 0.26540 0.51665 0.23431 0.51793 0.27948 0.51865 0.24855 0.51656 0.25766 0.51662 0.25956 0.51621 0.23131 0.52023 0.25891 0.51923 0.26635 0.51707 0.24531 0.49704 0.16162 0.6978 3.1443 -3.9142 5.0690 -87.6747 -70.0475 -84.8766 -9.0094 -4.2172 5.1502 -6.8084 10.8188 -4.0103 -9.0094 -4.2172 5.1502 76.2323 18.6320 13.5928 -0.0850 21.4435 -23.4555 -7.3563 1.4185 -13.4827 -4.3685 -2314.0377 -1416.7439 -198.1160 -89.9598 25.1754 -33.4743 16.6356 1.1499 -7.6981 -590.5283 -377.7582 -314.3611 39.1854 -3.3868 -0.7589 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 0 184.10459999999995 AuxInfo=1/0/N:13,14,12,9,10,11,5,7,8,6,4,2,3,1/E:(1,2)(4,5)(8,9)(12,13)/CRV:4.3,5.3,7.3,8.3,9.3,10.3/rA:28OOOOC3C3C3C3C3C3CCCCHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s3s6;s5s7;s5s8;s4s5;s1;s2;s3;s9;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.768215 0.000000 2.945472 4.906976 0.000000 6.495168 6.163240 5.049144 0.000000 4.259541 3.762722 3.675787 2.502978 0.000000 1.410678 2.393880 2.515136 5.146760 2.853481 0.000000 2.479972 1.407154 3.778875 4.893970 2.447094 1.430342 0.000000 2.450770 3.701542 1.399348 4.310435 2.456539 1.424540 2.452811 0.000000 3.766888 2.486792 4.230464 3.742209 1.417649 2.474288 1.411396 2.837782 0.000000 3.745252 4.221776 2.362751 2.921114 1.406434 2.463479 2.817390 1.418681 2.443345 0.000000 5.782802 5.032125 4.901278 1.470020 1.523544 4.376972 3.841742 3.852768 2.545584 2.542660 0.000000 1.478512 2.941175 4.040365 7.552484 5.163781 2.459428 3.127304 3.574802 4.474429 4.797787 6.656501 0.000000 4.225812 1.464285 6.203058 6.475333 4.287876 3.734479 2.454537 4.903660 2.872189 5.113914 5.236620 4.306757 0.000000 2.813642 5.307825 1.473081 6.495514 4.927482 3.047243 4.459249 2.504207 5.231129 3.713657 6.240655 3.566624 6.727599 0.000000 4.657267 2.762676 5.323923 4.057240 2.177019 3.467976 2.183071 3.932289 1.094579 3.431925 2.740979 5.215477 2.549983 6.311139 0.000000 4.610573 5.314485 2.526754 2.636069 2.179308 3.442744 3.910695 2.163901 3.441083 1.093497 2.762206 5.682405 6.187929 3.941644 4.343655 0.000000 6.242604 5.018683 5.770439 2.136621 2.167599 4.867350 4.042277 4.607037 2.643863 3.427059 1.111755 7.069233 4.915896 7.079310 2.398500 3.793132 0.000000 6.282679 5.548999 5.284572 2.035012 2.181752 4.880473 4.381514 4.311692 3.133395 3.020957 1.104794 6.994840 5.741183 6.546504 3.272658 3.096516 1.790361 0.000000 2.132084 2.276818 4.828408 7.674391 5.197500 2.776194 2.908616 4.092134 4.248170 5.129210 6.629900 1.102088 3.466371 4.565006 4.790000 6.115437 6.883647 6.970807 0.000000 2.136154 3.550716 3.930609 7.539963 5.196710 2.754465 3.492439 3.581463 4.673987 4.743194 6.631850 1.108538 4.867076 3.351526 5.452332 5.532042 7.152690 6.804546 1.812062 0.000000 2.061173 3.790636 4.580341 8.477511 6.146915 3.339651 4.100777 4.362486 5.480297 5.679878 7.658302 1.101023 5.105858 3.831280 6.218789 6.507878 8.075074 8.038272 1.809575 1.809641 0.000000 4.680300 2.130515 6.397631 6.090907 4.176366 4.064139 2.757989 5.079930 2.845077 5.113690 4.962922 5.049312 1.107002 7.092222 2.361783 6.141521 4.489729 5.619800 4.325276 5.674722 5.815087 0.000000 4.808758 2.134571 6.523712 6.367744 4.238552 4.143576 2.796838 5.179725 2.870884 5.208932 5.002831 4.759859 1.107443 7.095131 2.330467 6.241907 4.643444 5.321509 3.912618 5.098894 5.663544 1.809842 0.000000 4.624759 2.047738 6.949056 7.563104 5.355874 4.438471 3.330976 5.727960 3.945188 6.095599 6.336324 4.470502 1.100027 7.303282 3.643695 7.182290 5.997764 6.829689 3.492292 5.128988 5.101949 1.804966 1.804863 0.000000 2.388226 5.106351 2.135228 7.046962 5.350768 3.058141 4.473738 2.909845 5.441710 4.253996 6.753093 3.203032 6.554209 1.100639 6.488230 4.632449 7.483477 7.184806 4.228712 3.290999 3.222842 6.901863 7.073584 7.008303 0.000000 2.824049 5.141912 2.136873 6.801733 5.030390 3.076382 4.389305 2.771438 5.211527 3.953107 6.355285 3.134595 6.551270 1.107175 6.247640 4.278375 7.184811 6.515644 4.124341 2.611420 3.487679 7.069724 6.799300 7.088934 1.803389 0.000000 3.895340 6.396980 2.044394 6.929033 5.673627 4.096441 5.493794 3.343245 6.154086 4.350986 6.861368 4.605169 7.805978 1.101464 7.245075 4.318397 7.776580 7.117840 5.632154 4.315254 4.763403 8.136159 8.153687 8.400038 1.815033 1.805420 0.000000 6.246916 6.021775 4.863656 0.991215 2.623494 4.973911 4.783793 4.166356 3.756426 2.911273 2.017642 7.429958 6.375257 6.329964 4.130974 2.699649 2.484985 2.865036 7.577098 7.544209 8.285468 5.888275 6.433694 7.429199 6.760804 6.772760 6.769258 0.000000 0.7760626 0.5489018 0.3309856 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= 163 163 163 163 164 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 6328 NPrTT= 32214 LenC2= 5866 LenP2D= 19671. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 3.83D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 163 163 163 163 163 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -689.183488544935 -689.236740945941 -0.053252401006 -689.378941311244 -0.142200365302 -689.396478778343 -0.017537467100 -689.401114753251 -0.004635974908 -689.402291234958 -0.001176481707 -689.402308368600 -0.000017133642 -689.402313050967 -0.000004682367 -689.402334778162 -0.000021727195 -689.402334837529 -0.000000059367 -689.402334985230 -0.000000147701 -689.402335016027 -0.000000030796 -689.402335019167 -0.000000003140 -689.402335019233 -0.000000000066 -689.402335019267 -0.000000000033 -689.402335019271 -0.000000000004 -689.402335019 16 6.873911438269e+02 -3.488207735951e+03 1.173900551064e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 939524096 MDV= 838648497 LenX= 838648497 LenY= 838619832 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.74519393e-01 1.23704405e+00 -1.53998321e+00 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 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.016870764 -0.016264201 0.021287192 0.033527982 0.012623456 0.006782367 0.011131998 -0.019124075 0.028689547 -0.028355724 -0.018456848 0.019524225 0.001442743 -0.008001144 -0.009972598 0.004476457 0.008251961 -0.001299151 -0.030709234 0.002461648 -0.003094496 -0.014549053 0.003291716 -0.004006893 -0.013045864 -0.005828561 -0.002978035 -0.006183080 -0.006578045 -0.000628791 0.005962246 0.003294799 -0.016236493 0.017267533 0.012270246 -0.009317869 0.001967266 0.021001723 -0.000551517 0.007976203 -0.005642295 -0.009543804 -0.000304564 0.006679809 -0.002039939 -0.000609956 -0.005321206 0.000423124 -0.000356215 0.007993998 -0.010075290 -0.002636184 -0.005795526 0.002203860 -0.001477295 0.007990807 -0.002186754 -0.003722102 0.000905929 -0.007057424 0.005948952 -0.004349608 0.001958010 -0.008605091 -0.001755570 0.002073676 -0.007384919 -0.002134199 -0.005344099 0.006041280 0.002145251 0.001386312 0.005643040 0.005184467 -0.006432703 -0.005010524 -0.002765535 -0.008696531 0.002104846 -0.003234694 0.004191118 0.002588496 0.011155696 0.010942956 0.033527982 0.010680088 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -689.429622862145 -689.429635003242 -0.000012141097 -689.429634544090 0.000000459152 -689.429635223802 -0.000000679712 -689.429635229351 -0.000000005549 -689.429635236783 -0.000000007432 -689.429635236960 -0.000000000177 -689.429635236985 -0.000000000025 -689.429635236996 -0.000000000012 -689.429635237 9 6.862076579448e+02 -3.447271793685e+03 1.154396478150e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 939524096 MDV= 838648497 LenX= 838648497 LenY= 838619832 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= 14196 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 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 -18.798873 -18.782299 -18.778752 -18.755792 -9.968231 -9.963272 -9.957214 -9.957036 -9.945647 -9.937489 -9.937083 -9.914246 -9.903837 -9.893627 -0.977348 -0.960252 -0.942572 -0.922639 -0.775837 -0.699839 -0.688954 -0.648883 -0.637251 -0.621210 -0.594200 -0.540199 -0.527702 -0.482738 -0.462763 -0.451606 -0.439677 -0.427294 -0.421052 -0.406753 -0.401860 -0.391443 -0.388149 -0.386186 -0.380630 -0.375532 -0.343417 -0.339192 -0.331752 -0.303675 -0.297181 -0.286526 -0.274143 -0.269978 -0.255282 -0.225278 -0.218267 -0.188258 -0.184377 -0.033258 -0.023853 0.018276 0.048293 0.052115 0.064476 0.083669 0.089768 0.099815 0.107917 0.114201 0.133016 0.136971 0.152668 0.159194 0.162434 0.166356 0.172200 0.180410 0.181205 0.186360 0.191807 0.199720 0.208606 0.217955 0.219068 0.234892 0.242753 0.256022 0.262741 0.275234 0.279375 0.289679 0.297280 0.300598 0.308963 0.311579 0.322815 0.336086 0.344874 0.359210 0.368901 0.379153 0.388620 0.407961 0.414211 0.421426 0.436052 0.438667 0.449019 0.456062 0.464566 0.474481 0.518223 0.544179 0.567420 0.593510 0.619232 0.627848 0.652551 0.669431 0.705965 0.716635 0.742572 0.771726 0.780796 0.798893 0.817895 0.834316 0.852291 0.855573 0.861847 0.899154 0.911700 0.925181 0.949259 0.967496 1.001500 1.012754 1.032725 1.036686 1.054233 1.062533 1.088865 1.098294 1.108880 1.125249 1.135950 1.145185 1.165030 1.175730 1.205853 1.213840 1.253794 1.273219 1.343256 1.409574 1.618242 1.733904 1.759937 1.814788 22.271891 22.504932 22.515700 22.535886 22.545019 22.590238 22.603516 22.683280 22.712071 22.796461 41.479909 41.543509 41.559275 41.577731 29.116504 29.116765 29.117509 29.119070 15.955925 15.956246 15.958262 15.955567 15.958991 15.958478 15.958648 15.954889 15.953503 15.953273 2.479441 2.514386 2.639169 2.536698 1.612604 1.717297 1.727636 1.633439 1.644217 1.620057 1.714457 1.648832 1.642910 1.589297 1.451413 1.641387 1.580813 1.687145 1.180080 1.193153 1.329829 1.316499 1.317882 1.260871 1.221392 1.296881 1.358522 1.398333 1.361011 1.941564 1.799940 1.995351 2.136710 2.112325 1.680762 2.248862 2.214767 1.726002 1.898270 1.644674 1.682683 2.045974 1.866133 1.679897 1.820981 1.144484 1.664901 1.418389 1.754917 1.449658 1.573933 1.388472 1.667807 1.213327 1.460131 1.275786 1.696321 1.433791 1.338793 1.146842 1.101080 1.615084 1.778248 2.037853 1.713007 1.103690 1.394520 1.414235 1.495431 1.757092 1.934103 1.523242 1.588293 1.711343 1.997186 1.721133 2.068314 1.687522 1.957511 1.683952 1.634688 1.549681 1.766049 1.766216 2.493693 2.328442 2.600826 2.233155 1.588783 1.613586 1.678385 1.524365 1.953533 1.903965 2.693606 2.560881 2.400252 2.537741 2.206561 2.492310 2.427405 2.472505 2.567028 2.530834 2.684332 2.638581 2.812600 2.799497 2.922736 2.802246 2.962240 2.943897 2.983109 2.943577 2.633344 2.736666 2.757160 2.885706 2.625859 2.565803 2.625226 2.671912 2.761460 2.765058 2.698137 2.738201 2.945684 2.773901 2.771860 2.745580 2.860032 2.946570 2.880742 2.852673 2.819680 2.931510 4.715839 5.430871 5.372971 5.457448 57.408900 57.391163 57.391834 57.393156 57.406903 57.408706 57.393719 57.394665 57.398734 57.384856 105.852508 105.842802 105.841830 105.840100 6.862076579448D+02 PT2725.100S Fri Jun 9 17:34:26 2017 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 O O O O C C C C C C C C C C H H H H H H H H H H H H H H -0.250965 -0.246892 -0.265383 -0.417312 0.485384 0.039015 0.289782 0.296949 -0.563044 -0.578764 -0.484392 -0.535804 -0.559155 -0.533276 0.257319 0.264456 0.186389 0.214944 0.249033 0.202590 0.232799 0.225786 0.223815 0.252482 0.220857 0.214421 0.237624 0.341343 0.00000 -9.96327 -9.95721 -9.95704 -9.94565 -9.93749 -9.93708 -9.91425 -9.90384 -9.89363 -0.97735 -0.96025 -0.94257 -0.92264 -0.77584 -0.69984 -0.68895 -0.64888 -0.63725 -0.62121 -0.59420 -0.54020 -0.52770 -0.48274 -0.46276 -0.45161 -0.43968 -0.42729 -0.42105 -0.40675 -0.40186 -0.39144 -0.38815 -0.38619 -0.38063 -0.37553 -0.34342 -0.33919 -0.33175 -0.30368 -0.29718 -0.28653 -0.27414 -0.26998 -0.25528 -0.22528 -0.21827 -0.18826 -0.18438 -0.03326 -0.02385 0.01828 0.04829 0.05212 0.06448 0.08367 0.08977 0.09981 0.10792 0.11420 0.13302 0.13697 0.15267 0.15919 0.16243 0.16636 0.17220 0.18041 0.18120 0.18636 0.19181 0.19972 0.20861 0.21796 0.21907 0.23489 0.24275 0.25602 0.26274 0.27523 0.27937 0.28968 0.29728 0.30060 0.30896 0.31158 0.32282 0.33609 0.34487 0.35921 0.36890 0.37915 0.38862 0.40796 0.41421 0.42143 0.43605 0.43867 0.44902 0.45606 0.46457 0.47448 0.51822 0.54418 0.56742 0.59351 0.61923 0.62785 0.65255 0.66943 0.70596 0.71663 0.74257 0.77173 0.78080 0.79889 0.81789 0.83432 0.85229 0.85557 0.86185 0.89915 0.91170 0.92518 0.94926 0.96750 1.00150 1.01275 1.03273 1.03669 1.05423 1.06253 1.08887 1.09829 1.10888 1.12525 1.13595 1.14518 1.16503 1.17573 1.20585 1.21384 1.25379 1.27322 1.34326 1.40957 1.61824 1.73390 1.75994 1.81479 22.27189 22.50493 22.51570 22.53589 22.54502 22.59024 22.60352 22.68328 22.71207 22.79646 41.47991 41.54351 41.55927 41.57773 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 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 -18.79887 -18.78230 -18.77875 -18.75579 -9.96823 -9.96327 -9.95721 -9.95704 -9.94565 -9.93749 -9.93708 -9.91425 -9.90384 -9.89363 -0.97735 -0.96025 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13232 0.85943 0.93989 0.91513 0.97968 1.30731 1.14190 0.20306 0.42920 0.38734 1.13232 0.85938 0.94246 0.90691 1.16606 0.95067 1.31516 0.37862 0.15221 0.48324 1.13231 0.85941 0.94267 0.89989 1.03873 1.10500 1.28959 0.21735 0.32742 0.46971 1.13238 0.85948 0.94876 0.90493 1.26845 1.14970 1.01344 0.50423 0.42290 0.23606 1.17439 0.81396 0.75423 0.40902 0.89777 0.91709 0.77381 -0.13728 -0.26180 0.22524 1.17432 0.81398 0.75488 0.35434 0.76236 0.92273 0.88045 -0.01257 0.06639 0.23056 1.17443 0.81390 0.77181 0.31792 0.92016 0.78411 0.83228 -0.04090 -0.07615 0.20984 1.17444 0.81391 0.77087 0.33299 0.91109 0.80652 0.81656 -0.09116 -0.01452 0.20945 1.17426 0.81405 0.73740 0.56760 0.89673 0.92814 0.82981 0.18968 0.15799 0.30173 1.17430 0.81402 0.74288 0.57768 0.89350 0.94737 0.80099 0.13725 0.19526 0.25053 1.17438 0.81418 0.74055 0.65604 0.87512 0.83038 0.89114 0.11962 0.14269 0.18834 1.17438 0.81430 0.74806 0.68837 0.86912 0.93350 0.82212 0.15838 0.18149 0.13175 1.17435 0.81430 0.74838 0.68738 0.90305 0.76407 0.96642 0.17757 0.10964 0.18769 1.17438 0.81431 0.75087 0.68064 0.70429 0.96940 0.95167 0.07163 0.19205 0.18924 0.51491 0.23994 0.50807 0.20013 0.51560 0.29040 0.51339 0.25316 0.50881 0.22776 0.51283 0.28469 0.51451 0.25653 0.51133 0.26158 0.51201 0.26749 0.51305 0.24336 0.51058 0.23691 0.51363 0.28282 0.51416 0.25929 0.48816 0.17235 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 O O O O C C C C C C C C C C H H H H H H H H H H H H H H -0.295264 -0.287017 -0.282070 -0.440327 0.433578 0.052557 0.292592 0.269837 -0.597393 -0.533795 -0.432439 -0.521466 -0.532861 -0.498482 0.245151 0.291793 0.194005 0.233441 0.263432 0.202477 0.228964 0.227085 0.220506 0.243593 0.252512 0.203548 0.226551 0.339493 0.00000 7.00410815e-01 1.42488055e+00 -5.32956379e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7803 3.6217 -1.3546 4.2569 -82.9156 -75.0649 -82.0902 -11.6493 -6.3926 -1.1695 -2.8920 4.9586 -2.0666 -11.6493 -6.3926 -1.1695 99.2534 54.6425 42.1565 23.2467 24.1506 6.5453 -4.3616 -2.4341 9.1288 4.6102 -2510.7591 -1508.2785 -164.5582 -205.0269 1.4108 -102.8740 38.9837 23.9862 38.6415 -680.6644 -369.2206 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0.000000236 0.000008742 -0.000001659 0.000002906 0.000001544 -0.000001006 0.000001698 0.000018519 -0.000002741 0.000014014 0.000008904 0.000003251 0.000021201 0.000008657 -0.000004345 0.000008514 -0.000009750 -0.000002312 -0.000004184 184.10459999999995 AuxInfo=1/0/N:13,14,12,9,10,11,5,7,8,6,4,2,3,1/E:(1,2)(4,5)(8,9)(12,13)/CRV:4.3,5.3,7.3,8.3,9.3,10.3/rA:28OOOOC3C3C3C3C3C3CCCCHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s3s6;s5s7;s5s8;s4s5;s1;s2;s3;s9;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000077449 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H14O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.10459999999995 0 1 AuxInfo=1/0/N:13,14,12,9,10,11,5,7,8,6,4,2,3,1/E:(1,2)(4,5)(8,9)(12,13)/CRV:4.3,5.3,7.3,8.3,9.3,10.3/rA:28OOOOC3C3C3C3C3C3CCCCHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s3s6;s5s7;s5s8;s4s5;s1;s2;s3;s9;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10954.inp" -scrdir="/scratch/" chk=000077449-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000077449 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 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 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 0 0 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 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| 0.000117 0.000037 0.055811 0.011680 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.138446e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 917.2380541421 168 392 168 53 53 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 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 0 184.10459999999995 AuxInfo=1/0/N:13,14,12,9,10,11,5,7,8,6,4,2,3,1/E:(1,2)(4,5)(8,9)(12,13)/CRV:4.3,5.3,7.3,8.3,9.3,10.3/rA:28OOOOC3C3C3C3C3C3CCCCHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s3s6;s5s7;s5s8;s4s5;s1;s2;s3;s9;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.768215 0.000000 2.945473 4.906976 0.000000 6.495168 6.163240 5.049143 0.000000 4.259540 3.762722 3.675786 2.502978 0.000000 1.410678 2.393880 2.515136 5.146759 2.853481 0.000000 2.479972 1.407154 3.778874 4.893969 2.447094 1.430342 0.000000 2.450771 3.701543 1.399347 4.310435 2.456538 1.424540 2.452811 0.000000 3.766888 2.486792 4.230463 3.742209 1.417649 2.474288 1.411396 2.837782 0.000000 3.745252 4.221775 2.362751 2.921114 1.406434 2.463479 2.817390 1.418680 2.443345 0.000000 5.782801 5.032125 4.901277 1.470019 1.523544 4.376972 3.841742 3.852768 2.545584 2.542659 0.000000 1.478511 2.941175 4.040364 7.552483 5.163780 2.459427 3.127304 3.574802 4.474428 4.797787 6.656500 0.000000 4.225812 1.464285 6.203058 6.475333 4.287876 3.734479 2.454537 4.903661 2.872190 5.113914 5.236620 4.306757 0.000000 2.813643 5.307826 1.473082 6.495514 4.927483 3.047243 4.459250 2.504208 5.231130 3.713657 6.240655 3.566624 6.727600 0.000000 4.657267 2.762675 5.323922 4.057239 2.177019 3.467976 2.183071 3.932289 1.094579 3.431924 2.740980 5.215476 2.549983 6.311139 0.000000 4.610573 5.314486 2.526754 2.636068 2.179308 3.442744 3.910695 2.163900 3.441084 1.093498 2.762206 5.682405 6.187929 3.941644 4.343655 0.000000 6.242604 5.018683 5.770439 2.136620 2.167600 4.867349 4.042277 4.607036 2.643863 3.427058 1.111755 7.069232 4.915896 7.079310 2.398500 3.793132 0.000000 6.282678 5.548999 5.284572 2.035012 2.181753 4.880473 4.381513 4.311691 3.133395 3.020956 1.104794 6.994839 5.741184 6.546505 3.272658 3.096516 1.790361 0.000000 2.132084 2.276818 4.828408 7.674391 5.197500 2.776194 2.908617 4.092135 4.248171 5.129210 6.629901 1.102088 3.466371 4.565007 4.790000 6.115438 6.883648 6.970807 0.000000 2.136153 3.550716 3.930609 7.539963 5.196710 2.754465 3.492439 3.581464 4.673987 4.743194 6.631850 1.108538 4.867076 3.351527 5.452331 5.532043 7.152690 6.804546 1.812062 0.000000 2.061173 3.790636 4.580341 8.477511 6.146915 3.339652 4.100778 4.362487 5.480298 5.679878 7.658302 1.101023 5.105859 3.831280 6.218789 6.507879 8.075074 8.038272 1.809575 1.809641 0.000000 4.680299 2.130515 6.397631 6.090906 4.176366 4.064139 2.757988 5.079930 2.845077 5.113690 4.962921 5.049311 1.107002 7.092222 2.361782 6.141521 4.489728 5.619800 4.325277 5.674722 5.815088 0.000000 4.808757 2.134570 6.523712 6.367744 4.238552 4.143576 2.796838 5.179725 2.870884 5.208931 5.002831 4.759858 1.107443 7.095131 2.330467 6.241907 4.643445 5.321509 3.912618 5.098894 5.663544 1.809841 0.000000 4.624759 2.047738 6.949056 7.563103 5.355874 4.438471 3.330976 5.727961 3.945188 6.095599 6.336324 4.470502 1.100027 7.303282 3.643694 7.182290 5.997764 6.829689 3.492292 5.128987 5.101949 1.804966 1.804863 0.000000 2.388227 5.106351 2.135228 7.046962 5.350768 3.058142 4.473738 2.909845 5.441710 4.253997 6.753093 3.203031 6.554209 1.100639 6.488230 4.632450 7.483477 7.184806 4.228712 3.290999 3.222842 6.901863 7.073584 7.008303 0.000000 2.824049 5.141913 2.136873 6.801734 5.030390 3.076382 4.389305 2.771438 5.211528 3.953108 6.355286 3.134595 6.551271 1.107175 6.247641 4.278376 7.184811 6.515644 4.124341 2.611420 3.487679 7.069724 6.799300 7.088935 1.803389 0.000000 3.895341 6.396980 2.044395 6.929034 5.673627 4.096441 5.493794 3.343245 6.154086 4.350987 6.861368 4.605169 7.805978 1.101464 7.245075 4.318398 7.776580 7.117841 5.632155 4.315254 4.763402 8.136159 8.153687 8.400038 1.815033 1.805420 0.000000 6.246916 6.021775 4.863656 0.991215 2.623494 4.973911 4.783792 4.166355 3.756425 2.911273 2.017641 7.429958 6.375257 6.329964 4.130974 2.699649 2.484984 2.865036 7.577098 7.544209 8.285468 5.888275 6.433694 7.429199 6.760805 6.772760 6.769258 0.000000 C10H14O4 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 0 184.10459999999995 AuxInfo=1/0/N:13,14,12,9,10,11,5,7,8,6,4,2,3,1/E:(1,2)(4,5)(8,9)(12,13)/CRV:4.3,5.3,7.3,8.3,9.3,10.3/rA:28OOOOC3C3C3C3C3C3CCCCHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s3s6;s5s7;s5s8;s4s5;s1;s2;s3;s9;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7760626 0.5489019 0.3309856 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= 6328 NPrTT= 32214 LenC2= 5866 LenP2D= 19671. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 3.83D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 163 163 163 163 163 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -689.230568627836 -689.274049832085 -0.043481204250 -689.405695365613 -0.131645533527 -689.421627821370 -0.015932455757 -689.427975725315 -0.006347903945 -689.429534514950 -0.001558789635 -689.429556219099 -0.000021704149 -689.429562130383 -0.000005911284 -689.429613246249 -0.000051115866 -689.429613217377 0.000000028872 -689.429613505729 -0.000000288351 -689.429613564913 -0.000000059184 -689.429613574277 -0.000000009364 -689.429613574508 -0.000000000231 -689.429613574525 -0.000000000017 -689.429613574532 -0.000000000006 -689.429613575 16 6.862077350226e+02 -3.447271981647e+03 1.154396578907e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289200. IVT= 105574 IEndB= 105574 NGot= 939524096 MDV= 838648217 LenX= 838648217 LenY= 838619552 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= 14196 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103191916. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 7.01D-15 1.15D-09 XBig12= 2.76D+02 9.45D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 7.01D-15 1.15D-09 XBig12= 9.31D+01 1.94D+00. 84 vectors produced by pass 2 Test12= 7.01D-15 1.15D-09 XBig12= 4.28D-01 6.08D-02. 84 vectors produced by pass 3 Test12= 7.01D-15 1.15D-09 XBig12= 1.80D-04 1.15D-03. 52 vectors produced by pass 4 Test12= 7.01D-15 1.15D-09 XBig12= 1.12D-08 1.81D-05. 4 vectors produced by pass 5 Test12= 7.01D-15 1.15D-09 XBig12= 1.26D-12 1.19D-07. 2 vectors produced by pass 6 Test12= 7.01D-15 1.15D-09 XBig12= 6.49D-16 2.88D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 394 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 158.660 2.737 150.496 2.891 1.499 74.135 275.468 -1.819 274.493 14.385 6.895 119.588 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1278.100S Fri Jun 9 17:39:57 2017 -18.79887 -18.78228 -18.77876 -18.75579 -9.96823 -9.96327 -9.95721 -9.95703 -9.94565 -9.93749 -9.93708 -9.91424 -9.90384 -9.89363 -0.97735 -0.96025 -0.94257 -0.92264 -0.77583 -0.69984 -0.68895 -0.64888 -0.63725 -0.62121 -0.59420 -0.54020 -0.52770 -0.48274 -0.46276 -0.45161 -0.43968 -0.42730 -0.42105 -0.40675 -0.40186 -0.39144 -0.38815 -0.38619 -0.38063 -0.37553 -0.34342 -0.33919 -0.33175 -0.30367 -0.29718 -0.28653 -0.27414 -0.26998 -0.25528 -0.22528 -0.21827 -0.18826 -0.18437 -0.03326 -0.02385 0.01828 0.04830 0.05212 0.06448 0.08367 0.08977 0.09982 0.10791 0.11420 0.13301 0.13697 0.15267 0.15919 0.16243 0.16636 0.17220 0.18042 0.18119 0.18636 0.19181 0.19972 0.20860 0.21795 0.21906 0.23490 0.24274 0.25602 0.26274 0.27523 0.27938 0.28967 0.29728 0.30062 0.30894 0.31155 0.32280 0.33608 0.34488 0.35926 0.36890 0.37918 0.38863 0.40788 0.41422 0.42145 0.43606 0.43868 0.44907 0.45603 0.46459 0.47452 0.51825 0.54422 0.56743 0.59353 0.61923 0.62786 0.65255 0.66944 0.70595 0.71667 0.74258 0.77172 0.78079 0.79891 0.81791 0.83432 0.85229 0.85558 0.86184 0.89915 0.91169 0.92517 0.94927 0.96750 1.00150 1.01276 1.03272 1.03669 1.05424 1.06254 1.08886 1.09829 1.10887 1.12527 1.13597 1.14517 1.16505 1.17573 1.20581 1.21384 1.25380 1.27323 1.34328 1.40957 1.61824 1.73392 1.75996 1.81479 22.27189 22.50493 22.51570 22.53588 22.54502 22.59024 22.60352 22.68329 22.71207 22.79646 41.47991 41.54352 41.55927 41.57774 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 O O O O C C C C C C C C C C H H H H H H H H H H H H H H -0.295312 -0.287030 -0.282087 -0.440310 0.433489 0.052544 0.292620 0.269873 -0.597419 -0.533538 -0.432510 -0.521512 -0.532930 -0.498482 0.245168 0.291740 0.194022 0.233479 0.263439 0.202476 0.228988 0.227096 0.220518 0.243622 0.252484 0.203531 0.226551 0.339491 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O O C C C C C C C C C C -0.295312 -0.287030 -0.282087 -0.100819 0.433489 0.052544 0.292620 0.269873 -0.352251 -0.241798 -0.005009 0.173390 0.158306 0.184084 0.00000 -9.32644765e-01 1.32388672e+00 4.27112900e-01 1.58660213e+02 2.73724522e+00 1.50495645e+02 2.89126407e+00 1.49936981e+00 7.41345228e+01 -7.2593 -1.4889 -0.0006 -0.0003 0.0002 8.3172 37.7763 46.5998 74.4816 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 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 37.6691 46.5523 74.4731 93.5343 105.1891 140.1371 155.7958 179.4552 188.7925 199.2100 217.1811 225.4262 264.4406 285.5689 307.1703 341.9155 352.4829 395.7270 420.3720 483.5275 499.2603 549.2504 579.4444 602.5443 676.8919 713.6202 747.5764 819.4851 865.5565 877.2851 906.7744 947.7722 962.1495 992.2447 1025.4133 1074.8407 1107.0941 1108.5548 1111.6842 1124.6587 1153.2716 1153.4630 1157.6169 1162.9352 1191.1821 1223.9408 1289.1916 1313.4967 1362.4932 1383.3405 1404.4550 1419.3645 1440.5360 1444.9496 1451.1127 1452.5002 1465.0503 1466.3576 1469.9015 1470.8102 1481.7876 1483.9770 1581.6319 1608.0055 2945.7169 2961.1910 2964.2008 2975.8385 3042.8095 3050.3032 3076.3700 3086.7326 3122.2645 3123.2466 3125.1877 3147.9650 3170.5638 3554.8956 3.1328 3.4347 3.2304 3.4321 1.8741 3.7272 1.3961 1.8764 1.8551 2.1695 2.0844 3.4411 1.8832 2.9207 4.8023 1.3633 6.1309 3.5088 3.7024 5.7777 5.3419 5.1653 4.2019 4.5773 4.5794 3.9282 4.0591 1.6177 5.3479 1.5043 5.9194 8.6151 2.6146 2.7526 4.2888 4.9092 1.2532 1.2431 1.2580 2.5039 1.4005 1.4189 1.5668 1.1346 2.1706 1.5205 1.6861 2.9411 1.4358 4.8821 1.8418 1.2271 1.2222 1.4050 1.1253 1.1045 1.0759 1.2519 1.2181 1.0534 1.5764 1.1006 7.3742 6.6928 1.0686 1.0329 1.0362 1.0351 1.0933 1.1040 1.0951 1.0960 1.1045 1.0998 1.1056 1.0903 1.0917 1.0660 0.0026 0.0044 0.0106 0.0177 0.0122 0.0431 0.0200 0.0356 0.0390 0.0507 0.0579 0.1030 0.0776 0.1403 0.2670 0.0939 0.4488 0.3237 0.3855 0.7959 0.7845 0.9181 0.8312 0.9791 1.2362 1.1786 1.3366 0.6401 2.3606 0.6821 2.8676 4.5595 1.4261 1.5967 2.6569 3.3416 0.9050 0.9000 0.9160 1.8660 1.0975 1.1123 1.2371 0.9041 1.8146 1.3420 1.6511 2.9896 1.5704 5.5045 2.1405 1.4565 1.4944 1.7283 1.3961 1.3730 1.3605 1.5859 1.5507 1.3426 2.0393 1.4280 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