Gaussian 09 GINC-KIMIK2125 CBGUSER 000078587 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 200.1701999999999 0 1 AuxInfo=1/0/N:14,11,13,9,10,7,8,12,6,5,3,4,2,1/E:(4,5)(6,7)(11,12)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.1,12.1/rA:26SOO1O1C3C3C3C3C3C3CCC3C3HHHHHHHHHHHH/rB:s1;s1;s1;s1;;s5;s5;s6s7;s6s8;s6;s2;s12;s13;s7;s8;s9;s10;s11;s11;s11;s12;s12;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18672.inp" -scrdir="/scratch/" chk=000078587.chk nprocshared=8 mem=31GB #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 000078587 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 32 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 31.9720718 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 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 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 1 1 1 1 2 5 5 6 6 6 7 7 8 8 9 10 11 11 11 12 12 12 13 13 14 14 2 3 4 5 12 7 8 9 10 11 9 15 10 16 17 18 19 20 21 13 22 23 14 24 25 26 1.6396 1.4554 1.4565 1.7458 1.4194 1.395 1.3949 1.3948 1.395 1.4914 1.3948 1.0864 1.3949 1.0863 1.0868 1.0868 1.0953 1.0954 1.0945 1.4928 1.0955 1.0952 1.3375 1.0868 1.0845 1.0844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 7 9 9 10 5 5 9 5 5 10 6 6 7 6 6 8 6 6 6 19 19 20 2 2 2 13 13 22 12 12 14 13 13 25 1 1 1 1 1 1 2 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 14 14 14 3 4 5 4 5 5 12 7 8 8 10 11 11 9 15 15 10 16 16 7 17 17 8 18 18 19 20 21 20 21 21 13 22 23 22 23 23 14 24 24 25 26 26 108.524 107.3416 104.8131 120.6929 106.6845 107.7155 119.5213 119.9755 120.0305 119.994 119.9999 120.0153 119.9848 120.0028 121.3323 118.663 120.001 121.2813 118.716 120.0037 120.6765 119.3194 119.9986 120.6719 119.3291 111.1385 111.159 110.0622 106.9911 108.7018 108.6873 108.7451 109.3099 109.3587 111.6299 109.2927 108.4781 123.9523 117.3813 118.6658 120.4212 121.5745 118.0043 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 3 4 5 2 2 3 3 4 4 1 1 1 1 1 8 8 1 1 7 7 10 10 11 11 9 9 11 11 9 9 9 10 10 10 5 5 15 15 5 5 16 16 2 2 22 22 23 23 12 12 24 24 1 1 1 1 1 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 12 12 12 12 12 12 13 13 13 13 2 2 2 5 5 5 5 5 5 12 12 12 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 9 9 9 9 10 10 10 10 13 13 13 13 13 13 14 14 14 14 12 12 12 7 8 7 8 7 8 13 22 23 9 15 9 15 10 16 10 16 7 17 7 17 8 18 8 18 19 20 21 19 20 21 6 17 6 17 6 18 6 18 14 24 14 24 14 24 25 26 25 26 66.3067 -65.6515 179.9979 -89.9951 90.0086 24.9866 -155.0097 155.9168 -24.0795 179.9953 -57.9067 60.7178 -179.9814 0.5407 0.0149 -179.463 179.9898 -0.4907 -0.0065 179.513 0.016 179.7686 -179.9742 -0.2216 -0.0077 -179.7879 179.9826 0.2024 -149.2507 -30.1986 90.2729 30.759 149.8111 -89.7173 -0.0197 -179.7756 179.4721 -0.2839 0.0029 179.7861 -179.5289 0.2543 120.1452 -60.1407 -0.5332 179.1809 -120.536 59.1781 179.8608 -0.1692 0.1502 -179.8798 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 131 156 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 26 26 26 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= 31704 LenC2= 5680 LenP2D= 18504. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 7.33D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00098 0.00322 0.00812 0.00895 0.01071 0.01642 0.01768 0.01781 0.02150 0.02155 0.02156 0.02158 0.02159 0.02164 0.02626 0.03017 0.03501 0.06974 0.07151 0.07196 0.07324 0.09533 0.10970 0.12202 0.12994 0.13629 0.14889 0.15975 0.15995 0.15999 0.16000 0.16002 0.16003 0.16012 0.16018 0.16124 0.16166 0.17438 0.20027 0.20937 0.22001 0.22045 0.22350 0.23533 0.24918 0.24996 0.25123 0.28744 0.33215 0.33819 0.34177 0.34203 0.34245 0.34298 0.34669 0.35182 0.35189 0.35219 0.35238 0.35373 0.35462 0.36582 0.39788 0.42305 0.42579 0.46463 0.46473 0.46576 0.49386 0.58817 0.59902 0.92643 RFO step: Lambda=-7.96954812D-08. 1 2 3 0.00199626 0.00000247 0.00000000 0.00000165 0.00000025 0.00000025 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 3.54473 3.06137 3.07141 3.53323 2.82825 2.65191 2.65249 2.68423 2.68515 2.86710 2.66792 2.06827 2.66719 2.06814 2.07070 2.07079 2.08550 2.08542 2.09246 2.84474 2.08773 2.09686 2.56372 2.07458 2.07030 2.07289 1.91373 1.87230 1.68976 2.09721 1.91816 1.92806 1.96434 2.05958 2.06318 2.16020 2.07295 2.10540 2.10478 2.05070 2.10527 2.12704 2.05071 2.10666 2.12555 2.11588 2.08647 2.08083 2.11586 2.08621 2.08111 1.94784 1.94783 1.93184 1.88819 1.87234 1.87240 1.83709 1.91257 1.89655 1.95334 1.94092 1.92081 2.15749 2.01888 2.10681 2.12047 2.12291 2.03979 1.41660 -0.88805 -2.87694 -1.63197 1.53155 0.35409 -2.76557 2.70802 -0.41164 2.71687 -1.46299 0.63640 -3.12030 0.00182 -0.00196 3.12016 3.11896 0.00152 0.00066 -3.11678 0.01156 -3.12930 -3.11834 0.02397 -0.01293 3.12827 3.11698 -0.02501 -2.62817 -0.51306 1.57101 0.52532 2.64044 -1.55868 -0.00430 3.13657 -3.12617 0.01470 0.00694 -3.13426 3.12410 -0.01710 2.04917 -1.09517 -0.02710 3.11174 -2.18337 0.95547 3.11363 -0.02200 -0.02508 3.12247 0.00010 -0.00007 -0.00008 0.00007 -0.00006 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00002 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 0.00002 0.00000 -0.00004 -0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00097 -0.00012 -0.00012 0.00008 -0.00030 -0.00009 -0.00008 -0.00006 -0.00006 -0.00001 0.00006 -0.00003 0.00004 -0.00003 -0.00004 -0.00003 0.00000 -0.00001 -0.00005 -0.00002 0.00001 -0.00001 -0.00001 -0.00003 -0.00003 -0.00004 0.00004 0.00011 -0.00054 -0.00017 0.00025 0.00022 -0.00022 0.00004 -0.00011 0.00008 0.00008 -0.00005 -0.00003 -0.00002 0.00020 -0.00018 -0.00003 0.00015 -0.00012 -0.00006 0.00004 0.00002 -0.00005 0.00004 0.00001 0.00001 -0.00002 0.00005 -0.00016 0.00005 0.00008 -0.00002 0.00021 0.00009 -0.00010 -0.00004 -0.00011 0.00000 0.00006 -0.00006 -0.00003 -0.00003 0.00007 0.00056 0.00067 0.00061 0.00079 0.00070 0.00067 0.00058 0.00085 0.00076 0.00187 0.00185 0.00189 -0.00011 -0.00003 -0.00001 0.00007 0.00006 0.00009 -0.00004 -0.00001 -0.00011 -0.00004 -0.00010 -0.00003 0.00006 0.00007 0.00005 0.00006 0.00070 0.00049 0.00060 0.00070 0.00049 0.00061 0.00009 0.00001 0.00000 -0.00007 0.00001 0.00000 -0.00001 -0.00003 0.00015 0.00017 -0.00003 -0.00001 0.00022 0.00024 -0.00002 0.00008 -0.00004 0.00006 0.00013 -0.00010 -0.00009 0.00016 -0.00008 0.00001 0.00003 0.00003 0.00003 0.00003 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00001 0.00001 0.00002 0.00006 0.00004 0.00003 0.00002 0.00002 0.00001 0.00003 0.00013 -0.00013 0.00009 0.00003 -0.00008 -0.00003 0.00007 -0.00001 -0.00001 0.00002 -0.00004 0.00003 0.00001 -0.00003 0.00000 0.00003 -0.00001 -0.00003 0.00004 0.00004 0.00000 -0.00004 0.00002 0.00000 -0.00002 -0.00002 0.00001 -0.00003 0.00007 -0.00002 -0.00001 0.00006 0.00009 0.00001 -0.00007 -0.00007 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00064 0.00060 0.00062 0.00038 0.00039 0.00054 0.00055 0.00049 0.00050 -0.00016 -0.00016 -0.00012 0.00007 -0.00010 0.00006 -0.00010 0.00001 -0.00006 0.00002 -0.00006 0.00015 0.00007 -0.00001 -0.00009 -0.00006 -0.00014 0.00009 0.00001 0.00051 0.00060 0.00057 0.00036 0.00044 0.00041 -0.00014 -0.00006 0.00002 0.00010 -0.00002 0.00006 0.00006 0.00013 0.00011 0.00009 0.00000 -0.00002 0.00011 0.00009 -0.00001 -0.00008 0.00001 -0.00006 0.00110 -0.00021 -0.00021 0.00024 -0.00038 -0.00008 -0.00006 -0.00003 -0.00003 0.00003 0.00007 -0.00002 0.00004 -0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00004 0.00004 0.00004 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00017 -0.00002 -0.00044 -0.00014 0.00016 0.00019 -0.00015 0.00003 -0.00012 0.00009 0.00004 -0.00002 -0.00002 -0.00005 0.00020 -0.00015 -0.00004 0.00012 -0.00008 -0.00002 0.00004 -0.00002 -0.00003 0.00004 -0.00001 -0.00001 -0.00001 0.00002 -0.00009 0.00003 0.00007 0.00004 0.00029 0.00010 -0.00017 -0.00011 -0.00012 0.00000 0.00006 -0.00006 -0.00004 -0.00003 0.00007 0.00120 0.00126 0.00123 0.00118 0.00109 0.00122 0.00113 0.00134 0.00125 0.00171 0.00169 0.00177 -0.00004 -0.00012 0.00005 -0.00004 0.00007 0.00002 -0.00002 -0.00006 0.00004 0.00003 -0.00011 -0.00011 -0.00001 -0.00007 0.00014 0.00008 0.00121 0.00108 0.00117 0.00106 0.00094 0.00102 -0.00006 -0.00005 0.00002 0.00003 0.00000 0.00006 0.00005 0.00011 0.00025 0.00025 -0.00003 -0.00003 0.00034 0.00034 -0.00003 0.00000 -0.00003 0.00000 3.54583 3.06116 3.07120 3.53347 2.82786 2.65183 2.65243 2.68420 2.68512 2.86713 2.66798 2.06825 2.66724 2.06813 2.07068 2.07078 2.08551 2.08542 2.09242 2.84478 2.08777 2.09688 2.56373 2.07458 2.07028 2.07288 1.91390 1.87229 1.68931 2.09706 1.91833 1.92826 1.96419 2.05961 2.06307 2.16029 2.07299 2.10538 2.10476 2.05065 2.10547 2.12689 2.05068 2.10678 2.12547 2.11587 2.08651 2.08081 2.11583 2.08626 2.08110 1.94784 1.94782 1.93186 1.88811 1.87236 1.87246 1.83712 1.91287 1.89664 1.95317 1.94081 1.92068 2.15749 2.01894 2.10675 2.12043 2.12288 2.03986 1.41779 -0.88679 -2.87570 -1.63080 1.53265 0.35530 -2.76444 2.70936 -0.41038 2.71859 -1.46131 0.63817 -3.12034 0.00170 -0.00191 3.12013 3.11903 0.00154 0.00064 -3.11684 0.01160 -3.12927 -3.11845 0.02386 -0.01293 3.12820 3.11712 -0.02493 -2.62696 -0.51197 1.57218 0.52638 2.64137 -1.55766 -0.00436 3.13652 -3.12614 0.01473 0.00693 -3.13420 3.12414 -0.01699 2.04943 -1.09491 -0.02714 3.11171 -2.18304 0.95581 3.11360 -0.02200 -0.02511 3.12247 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000098 0.000018 0.007724 0.001996 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.214855e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 1 2 5 5 6 6 6 7 7 8 8 9 10 11 11 11 12 12 12 13 13 14 14 2 3 4 5 12 7 8 9 10 11 9 15 10 16 17 18 19 20 21 13 22 23 14 24 25 26 1.8758 1.62 1.6253 1.8697 1.4966 1.4033 1.4036 1.4204 1.4209 1.5172 1.4118 1.0945 1.4114 1.0944 1.0958 1.0958 1.1036 1.1036 1.1073 1.5054 1.1048 1.1096 1.3567 1.0978 1.0956 1.0969 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 7 9 9 10 5 5 9 5 5 10 6 6 7 6 6 8 6 6 6 19 19 20 2 2 2 13 13 22 12 12 14 13 13 25 1 1 1 1 1 1 2 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 14 14 14 3 4 5 4 5 5 12 7 8 8 10 11 11 9 15 15 10 16 16 7 17 17 8 18 18 19 20 21 20 21 21 13 22 23 22 23 23 14 24 24 25 26 26 109.6488 107.275 96.8159 120.1611 109.9025 110.4698 112.5484 118.0054 118.2116 123.7701 118.7712 120.6303 120.5951 117.4966 120.6229 121.8707 117.4972 120.7029 121.7849 121.2312 119.5458 119.223 121.2298 119.5313 119.2389 111.6033 111.6024 110.6865 108.1856 107.277 107.2806 105.2574 109.5823 108.664 111.9182 111.2067 110.054 123.6152 115.6734 120.7113 121.4937 121.6339 116.8715 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 3 4 5 2 2 3 3 4 4 1 1 1 1 1 8 8 1 1 7 7 10 10 11 11 9 9 11 11 9 9 9 10 10 10 5 5 15 15 5 5 16 16 2 2 22 22 23 23 12 12 24 1 1 1 1 1 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 12 12 12 12 12 12 13 13 13 2 2 2 5 5 5 5 5 5 12 12 12 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 9 9 9 9 10 10 10 10 13 13 13 13 13 13 14 14 14 12 12 12 7 8 7 8 7 8 13 22 23 9 15 9 15 10 16 10 16 7 17 7 17 8 18 8 18 19 20 21 19 20 21 6 17 6 17 6 18 6 18 14 24 14 24 14 24 25 26 25 81.165 -50.8817 -164.8363 -93.5052 87.7515 20.2877 -158.4556 155.1583 -23.5851 155.6654 -83.8234 36.4629 -178.7801 0.1044 -0.1123 178.7723 178.7031 0.0871 0.0379 -178.5782 0.6626 -179.2959 -178.6679 1.3736 -0.7406 179.2366 178.5901 -1.4327 -150.5832 -29.3959 90.0124 30.0986 151.2859 -89.3058 -0.2465 179.7121 -179.1162 0.8424 0.3974 -179.5799 178.9975 -0.9798 117.409 -62.7484 -1.5529 178.2898 -125.098 54.7447 178.3979 -1.2606 -1.4372 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 200.1701999999999 AuxInfo=1/0/N:14,11,13,9,10,7,8,12,6,5,3,4,2,1/E:(4,5)(6,7)(11,12)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.1,12.1/rA:26SOO1O1C3C3C3C3C3C3CCC3C3HHHHHHHHHHHH/rB:s1;s1;s1;s1;;s5;s5;s6s7;s6s8;s6;s2;s12;s13;s7;s8;s9;s10;s11;s11;s11;s12;s12;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.639573 0.000000 1.455362 2.514450 0.000000 1.456522 2.496653 2.530523 0.000000 1.745811 2.683224 2.573881 2.591682 0.000000 4.535686 5.202345 5.145532 5.168938 2.789875 0.000000 2.725358 3.487610 2.921145 3.843921 1.395022 2.415919 0.000000 2.726007 3.488379 3.826673 2.942679 1.394908 2.416141 2.416077 0.000000 4.023610 4.700630 4.296329 4.977473 2.416129 1.394767 1.394845 2.789831 0.000000 4.024090 4.701182 4.956737 4.319676 2.416075 1.395017 2.789774 1.394922 2.416023 0.000000 6.027094 6.638347 6.593588 6.617746 4.281284 1.491409 3.781886 3.781854 2.500161 2.499991 0.000000 2.645019 1.419350 3.147597 3.119704 4.037456 6.620131 4.814387 4.815303 6.077903 6.078621 8.057556 0.000000 3.923631 2.367414 4.469007 4.441202 5.006669 7.292413 5.664847 5.665668 6.793188 6.793829 8.636570 1.492761 0.000000 4.933688 3.435535 5.178487 5.600126 6.011418 8.224443 6.456783 6.807128 7.579133 7.879678 9.532366 2.499484 1.337501 0.000000 2.891877 3.554367 2.575760 4.203921 2.168526 3.391198 1.086395 3.409364 2.139986 3.875932 4.639086 4.712745 5.566546 6.173365 0.000000 2.892078 3.555260 4.190260 2.593245 2.167827 3.391752 3.408982 1.086317 3.875931 2.140566 4.639485 4.713911 5.567810 6.813278 4.322003 0.000000 4.872748 5.484879 4.905716 5.933479 3.396371 2.161755 2.147393 3.876557 1.086787 3.405425 2.718787 6.810727 7.462787 8.112456 2.448126 4.962691 0.000000 4.873616 5.485974 5.913661 4.928993 3.396429 2.161981 3.876561 2.147615 3.405411 1.086845 2.718348 6.812130 7.464129 8.608571 4.962752 2.449236 4.311095 0.000000 6.502838 7.212218 7.167290 6.876827 4.786469 2.145233 4.522618 4.026310 3.361590 2.656502 1.095256 8.621746 9.254145 10.238046 5.455918 4.709675 3.699840 2.473023 0.000000 6.503345 7.210764 6.851023 7.194990 4.787180 2.145615 4.025569 4.524501 2.655041 3.363714 1.095425 8.620148 9.251282 10.068444 4.707635 5.458646 2.469778 3.702620 1.760893 0.000000 6.484438 6.844346 7.122799 7.141518 4.768740 2.131243 4.266452 4.263603 3.017359 3.013160 1.094515 8.245678 8.641432 9.484956 5.079745 5.076094 3.138124 3.130856 1.779412 1.779388 0.000000 2.870968 2.059826 2.830812 3.502285 4.388346 7.036516 4.969998 5.379857 6.310970 6.638552 8.489467 1.095458 2.152650 2.645143 4.643277 5.398336 6.938107 7.463923 9.107536 8.935472 8.741721 0.000000 2.893212 2.060245 3.562562 2.819531 4.398842 7.039380 5.392006 4.972772 6.646415 6.311085 8.490115 1.095211 2.123237 3.198940 5.415712 4.642277 7.472702 6.934809 8.937274 9.111974 8.735891 1.777645 0.000000 4.306737 2.728080 5.122344 4.664069 5.164246 7.232384 5.924272 5.573250 6.922190 6.624204 8.508494 2.213976 1.086791 2.089161 6.003497 5.368554 7.653293 7.167612 9.065268 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22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.33920 -18.79794 -18.75357 -18.75304 -9.96189 -9.94711 -9.93665 -9.93285 -9.93268 -9.92298 -9.92286 -9.91572 -9.90411 -9.90351 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-0.11914 0.08073 -0.60048 0.20055 0.06998 0.78083 -0.31947 -0.42339 0.24475 -0.41544 -0.73621 2.62353 0.58905 0.14979 -0.02281 2.67486 0.06271 0.16215 -0.47625 -0.06185 -0.04899 -0.01474 -0.03690 -0.02810 -0.00003 -0.03835 0.00447 0.01805 -0.05896 0.00862 -0.00653 0.07078 0.00937 0.00140 -0.00066 -0.00819 -0.00314 -0.00619 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 0.74093 1.22754 0.97508 1.00599 1.17566 0.32921 1.79948 1.79833 1.80060 0.20849 0.20847 0.20705 0.74250 0.72707 0.76097 0.52284 0.41114 0.23672 1.13234 0.85934 0.93440 0.94602 0.99620 1.13367 1.32496 0.21590 0.41845 0.48741 1.13254 0.85904 0.95851 1.01574 1.23282 1.21059 0.96210 0.45957 0.43850 0.27170 1.13254 0.85904 0.95858 1.01492 1.23274 1.09294 1.07937 0.46188 0.35327 0.35725 1.17421 0.81391 0.74927 0.53598 0.84044 0.88311 0.95388 -0.06055 0.18280 0.03985 1.17441 0.81398 0.76648 0.34762 0.89605 0.77515 0.91846 -0.09143 0.12643 -0.21308 1.17437 0.81400 0.75721 0.52447 0.91120 0.77461 0.93835 0.04355 0.13134 0.14696 1.17437 0.81400 0.75695 0.52496 0.90624 0.78962 0.92878 0.02438 0.18519 0.11788 1.17435 0.81403 0.75307 0.53471 0.90126 0.80778 0.92800 0.10281 0.22395 0.14063 1.17435 0.81403 0.75302 0.53445 0.90336 0.80342 0.93014 0.11844 0.18766 0.16039 1.17414 0.81430 0.72548 0.71908 0.88581 0.92971 0.94381 0.14847 0.21763 0.24485 1.17430 0.81421 0.75007 0.62791 0.69097 0.95484 0.99391 0.00817 0.11587 0.17616 1.17445 0.81416 0.76585 0.41682 0.83047 0.85009 0.91449 0.12652 0.03881 0.10722 1.17445 0.81427 0.76174 0.55869 0.83257 0.88253 0.90482 0.19782 0.22756 0.19828 0.51283 0.20719 0.51306 0.20741 0.51837 0.23052 0.51838 0.23073 0.51286 0.25597 0.51283 0.25604 0.51015 0.24435 0.51660 0.24838 0.51569 0.24781 0.51829 0.24373 0.51721 0.25524 0.51727 0.25219 2.4546 -3.8685 -0.9601 4.6810 -68.0160 -98.8357 -88.2115 1.5896 -0.1699 -2.0145 17.0051 -13.8147 -3.1904 1.5896 -0.1699 -2.0145 32.4542 -40.8854 -12.2697 9.3468 -37.3712 -0.9091 21.8806 -18.4468 -1.9631 -5.7142 -3897.0872 -780.0979 -459.0196 39.5410 -54.8844 67.9736 21.8013 19.0377 -25.3939 -771.9174 -728.8844 -221.7805 -9.0015 16.4628 21.9525 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 0 200.1701999999999 AuxInfo=1/0/N:14,11,13,9,10,7,8,12,6,5,3,4,2,1/E:(4,5)(6,7)(11,12)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.1,12.1/rA:26SOO1O1C3C3C3C3C3C3CCC3C3HHHHHHHHHHHH/rB:s1;s1;s1;s1;;s5;s5;s6s7;s6s8;s6;s2;s12;s13;s7;s8;s9;s10;s11;s11;s11;s12;s12;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.875791 0.000000 1.620007 2.861228 0.000000 1.625318 2.823288 2.812813 0.000000 1.869705 2.801223 2.860497 2.874530 0.000000 4.665908 5.248210 5.429108 5.447134 2.796366 0.000000 2.815880 3.585499 3.130840 4.107249 1.403331 2.467863 0.000000 2.819086 3.523204 4.107395 3.164887 1.403639 2.467937 2.475759 0.000000 4.126737 4.762492 4.524052 5.244660 2.406650 1.420433 1.411800 2.836674 0.000000 4.128575 4.716684 5.238679 4.553307 2.406592 1.420921 2.836643 1.411417 2.445309 0.000000 6.183040 6.683740 6.899525 6.918363 4.313410 1.517206 3.856316 3.855999 2.552561 2.552533 0.000000 2.812757 1.496643 3.543599 3.195467 4.177088 6.706294 5.024856 4.788407 6.246414 6.060460 8.144304 0.000000 4.064273 2.385762 4.952930 4.356619 5.057272 7.247227 5.895540 5.423543 6.944181 6.553824 8.572456 1.505371 0.000000 5.196844 3.447779 5.840363 5.624841 6.183537 8.278237 6.850248 6.645334 7.880445 7.705902 9.552464 2.523479 1.356664 0.000000 2.925954 3.666140 2.671571 4.408914 2.175310 3.468251 1.094480 3.458234 2.196086 3.930751 4.747035 4.996697 5.982033 6.807334 0.000000 2.932690 3.561341 4.422117 2.722126 2.176380 3.467762 3.458668 1.094414 3.930709 2.194789 4.745764 4.573690 5.141771 6.444132 4.347384 0.000000 4.984673 5.565739 5.114533 6.209976 3.402530 2.180224 2.168965 3.932430 1.095767 3.439304 2.756516 7.040332 7.735359 8.567004 2.524834 5.026407 0.000000 4.987691 5.496609 6.209741 5.150421 3.402677 2.180547 3.932442 2.168836 3.439169 1.095817 2.756038 6.745952 7.105111 8.280864 5.026491 2.523319 4.346114 0.000000 6.673033 7.272020 7.505420 7.177708 4.835116 2.180088 4.614873 4.109119 3.426280 2.717063 1.103598 8.683176 9.097278 10.151503 5.574917 4.829075 3.749079 2.511592 0.000000 6.672413 7.291216 7.158631 7.515886 4.835303 2.180046 4.107689 4.616564 2.714608 3.428563 1.103557 8.776388 9.302511 10.244123 4.828245 5.576358 2.507364 3.752121 1.787724 0.000000 6.647075 6.851490 7.425143 7.452318 4.806341 2.171381 4.347057 4.342660 3.081437 3.076275 1.107280 8.298631 8.548500 9.433820 5.199447 5.192789 3.193696 3.184735 1.780405 1.780413 0.000000 3.222597 2.137480 3.431043 3.802638 4.724744 7.309748 5.361304 5.556980 6.659455 6.816251 8.759708 1.104777 2.174462 2.671050 5.103894 5.461594 7.340613 7.592732 9.377194 9.292024 8.931278 0.000000 2.790558 2.129336 3.648080 2.585069 4.332196 6.956438 5.374576 4.787116 6.609632 6.147492 8.421709 1.109609 2.169293 3.279414 5.434148 4.366905 7.485716 6.750221 8.845810 9.084556 8.676084 1.814519 0.000000 4.282777 2.719437 5.448822 4.361049 5.014596 6.981202 5.983640 5.091323 6.895411 6.147712 8.238750 2.214345 1.097822 2.137062 6.263421 4.680880 7.762105 6.551980 8.665349 9.063134 8.177025 3.128107 2.557968 0.000000 6.132956 4.337167 6.875282 6.497576 6.963310 8.851453 7.634582 7.287457 8.557701 8.254230 10.038911 3.523682 2.143286 1.095553 7.663963 7.049097 9.240239 8.736729 10.612882 10.781549 9.819513 3.763889 4.193966 2.489788 0.000000 5.408180 3.765522 5.747179 5.977199 6.533405 8.733118 7.061416 7.188679 8.168687 8.278223 10.038696 2.783902 2.145888 1.096926 6.846734 7.078598 8.769403 8.950929 10.708229 10.641923 9.953586 2.469458 3.603866 3.120762 1.868110 0.000000 1.0313105 0.2990389 0.2715583 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 166 166 166 166 166 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 31704 LenC2= 5632 LenP2D= 18192. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 8.65D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 165 166 166 166 166 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1010.30452589520 -1010.28282659885 0.021699296351 -1010.66682697383 -0.384000374974 -1010.64052238345 0.026304590373 -1010.81347558968 -0.172953206222 -1010.86085769201 -0.047382102338 -1010.86302939294 -0.002171700930 -1010.86376061734 -0.000731224393 -1010.86378001995 -0.000019402611 -1010.86378683036 -0.000006810413 -1010.86374171833 0.000045112036 -1010.86374161259 0.000000105736 -1010.86374195302 -0.000000340431 -1010.86374208292 -0.000000129895 -1010.86374209479 -0.000000011875 -1010.86374209553 -0.000000000744 -1010.86374209567 -0.000000000132 -1010.86374209564 0.000000000024 -1010.86374209568 -0.000000000038 -1010.86374210 19 1.008838113467e+03 -4.396473460175e+03 1.366545811440e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383415. IVT= 109762 IEndB= 109762 NGot= 4160749568 MDV= 4049954926 LenX= 4049954926 LenY= 4049924901 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.65698217e-01 -1.52199443e+00 -3.77744221e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 16 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 0.054024106 -0.061939745 -0.017300869 -0.003652426 -0.079955519 -0.021688915 -0.032190278 0.041522468 0.164396422 -0.019112585 0.120749817 -0.119851530 0.035178740 -0.026556750 -0.006663066 0.014925325 -0.004368518 -0.000664715 -0.006554327 -0.004897008 0.013643175 -0.005151402 0.002936523 -0.014439850 -0.005200904 0.001381196 0.006622822 -0.004535426 0.004845630 -0.005473208 0.008459749 0.001053160 0.000863871 -0.032686171 0.009689250 -0.000009681 0.009147894 0.001146936 -0.005099709 -0.007766126 -0.005376726 0.006425193 -0.005772836 0.002505209 0.003801836 -0.005418596 0.004310024 -0.002646681 0.003307390 -0.002102978 0.003991476 0.003722817 0.000223346 -0.004176739 0.003434567 0.000264711 -0.005200259 0.002856118 -0.002575492 0.004750593 0.002921390 -0.007530235 -0.002040411 -0.005095329 0.001148180 0.006773350 -0.001896668 0.008410481 -0.005898921 0.004846964 -0.000127255 -0.007297550 -0.005252589 -0.005816483 -0.000845770 -0.002539397 0.001059779 0.008029136 0.164396422 0.031640734 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1010.94123686080 -1010.94126338627 -0.000026525468 -1010.94125197969 0.000011406577 -1010.94126357890 -0.000011599211 -1010.94126418957 -0.000000610664 -1010.94126420405 -0.000000014488 -1010.94126421103 -0.000000006977 -1010.94126421143 -0.000000000398 -1010.94126421148 -0.000000000055 -1010.94126421148 0.000000000004 -1010.94126421 10 1.006878780296e+03 -4.311190442162e+03 1.325579346352e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383415. IVT= 109762 IEndB= 109762 NGot= 4160749568 MDV= 4049954926 LenX= 4049954926 LenY= 4049924901 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.307920 -18.798792 -18.778628 -18.777708 -9.968801 -9.955409 -9.947777 -9.943200 -9.942605 -9.934148 -9.933843 -9.919182 -9.912718 -9.908123 -7.898860 -5.918589 -5.917225 -5.916046 -0.992418 -0.911289 -0.891648 -0.816041 -0.742818 -0.718994 -0.708878 -0.673209 -0.627708 -0.597388 -0.582432 -0.545506 -0.512261 -0.494269 -0.461382 -0.450050 -0.439143 -0.433222 -0.413976 -0.407667 -0.406269 -0.398045 -0.395363 -0.362738 -0.360160 -0.349776 -0.343982 -0.337735 -0.329661 -0.323080 -0.266924 -0.262860 -0.260459 -0.256278 -0.251392 -0.248258 -0.243201 -0.231814 -0.117703 -0.082924 -0.067492 -0.041181 -0.028819 0.001215 0.014331 0.069355 0.075566 0.082704 0.094530 0.115538 0.118257 0.120778 0.124900 0.132105 0.138769 0.142830 0.157933 0.160166 0.163083 0.182570 0.187092 0.199458 0.219372 0.228736 0.245779 0.262238 0.265656 0.271273 0.275528 0.288829 0.296869 0.302423 0.314447 0.320108 0.330699 0.337898 0.340664 0.342326 0.361447 0.362919 0.371317 0.372748 0.384707 0.394601 0.398823 0.401244 0.408182 0.414482 0.464556 0.473092 0.476685 0.508903 0.515400 0.535753 0.572798 0.581405 0.596537 0.600691 0.605104 0.639189 0.655395 0.695926 0.703949 0.714959 0.724623 0.752098 0.778558 0.791546 0.794681 0.843287 0.850919 0.857382 0.872802 0.910466 0.916325 0.943855 0.965631 0.976083 0.991270 1.000343 1.018947 1.063272 1.066113 1.081999 1.101625 1.148090 1.159279 1.190275 1.206556 1.251156 1.309371 1.328434 1.391951 1.424561 1.445048 1.657240 5.044066 5.107371 5.153905 7.336143 22.266333 22.361243 22.499857 22.544455 22.554396 22.587986 22.629888 22.668233 22.673011 22.751665 41.402883 41.414990 41.478959 191.573860 121.098216 29.118711 29.118722 29.118503 15.953131 15.958855 15.956799 15.954580 15.954650 15.954954 15.955044 15.956936 15.955931 15.957163 18.407318 17.469816 17.475695 17.476494 2.571437 2.664907 2.867862 1.536012 1.716264 1.627783 1.624719 1.938603 1.794074 2.055436 1.465549 1.641183 1.311061 1.562522 1.997104 1.405396 1.369390 1.359300 1.466349 1.331070 1.957092 1.544808 0.951520 1.181409 1.323617 1.518109 1.339625 1.909680 1.346991 1.271203 1.881906 2.152100 1.850167 1.588011 2.084046 1.576185 1.712466 2.102915 3.174755 2.186152 1.393041 1.879594 2.309287 2.785059 2.966449 1.751840 1.303991 1.588914 1.227714 1.124928 1.129723 1.125472 1.298375 1.328850 1.250782 1.219822 1.347276 1.296040 1.210586 0.823638 1.434734 1.210806 0.896581 1.407496 1.088262 1.287946 1.459143 1.330659 1.496219 1.501209 1.463985 1.452229 1.458114 1.877495 1.221409 1.625382 1.735968 1.982602 1.869803 1.647820 1.791927 1.759677 1.966344 2.415995 1.993256 1.675764 1.622849 1.635232 2.339932 1.970272 1.819622 2.330855 2.227937 2.618844 2.844515 2.390528 3.376679 2.555446 2.577029 1.949658 2.547693 2.519900 2.579513 2.431338 2.403158 2.626910 2.621474 2.584349 2.815342 2.751100 2.669688 2.777929 3.068652 2.935933 3.043143 2.976327 3.052855 3.039849 2.921666 2.911832 3.017982 2.874717 2.651044 2.886422 2.650582 2.603960 2.697097 2.670459 2.718110 2.556341 2.812912 2.856326 4.821867 3.156740 4.558090 4.999569 13.839758 13.876240 13.821452 29.737265 57.407972 57.399963 57.411170 57.407380 57.392261 57.402748 57.383563 57.394862 57.395795 57.383279 105.855330 105.855514 105.848940 495.346684 1.006878780296D+03 PT1945.600S 2017-06-13T09:11:03.000+02:00 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 S 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 1.121949 -0.448683 -0.541120 -0.542539 -0.112903 0.485926 -0.216052 -0.222380 -0.380587 -0.379243 -0.803269 -0.306420 -0.038861 -0.552727 0.279979 0.279529 0.251103 0.250891 0.231166 0.231129 0.245499 0.235022 0.236502 0.237985 0.227558 0.230547 0.00000 -9.95541 -9.94778 -9.94320 -9.94261 -9.93415 -9.93384 -9.91918 -9.91272 -9.90812 -7.89886 -5.91859 -5.91722 -5.91605 -0.99242 -0.91129 -0.89165 -0.81604 -0.74282 -0.71899 -0.70888 -0.67321 -0.62771 -0.59739 -0.58243 -0.54551 -0.51226 -0.49427 -0.46138 -0.45005 -0.43914 -0.43322 -0.41398 -0.40767 -0.40627 -0.39804 -0.39536 -0.36274 -0.36016 -0.34978 -0.34398 -0.33773 -0.32966 -0.32308 -0.26692 -0.26286 -0.26046 -0.25628 -0.25139 -0.24826 -0.24320 -0.23181 -0.11770 -0.08292 -0.06749 -0.04118 -0.02882 0.00122 0.01433 0.06936 0.07557 0.08270 0.09453 0.11554 0.11826 0.12078 0.12490 0.13210 0.13877 0.14283 0.15793 0.16017 0.16308 0.18257 0.18709 0.19946 0.21937 0.22874 0.24578 0.26224 0.26566 0.27127 0.27553 0.28883 0.29687 0.30242 0.31445 0.32011 0.33070 0.33790 0.34066 0.34233 0.36145 0.36292 0.37132 0.37275 0.38471 0.39460 0.39882 0.40124 0.40818 0.41448 0.46456 0.47309 0.47668 0.50890 0.51540 0.53575 0.57280 0.58140 0.59654 0.60069 0.60510 0.63919 0.65539 0.69593 0.70395 0.71496 0.72462 0.75210 0.77856 0.79155 0.79468 0.84329 0.85092 0.85738 0.87280 0.91047 0.91632 0.94386 0.96563 0.97608 0.99127 1.00034 1.01895 1.06327 1.06611 1.08200 1.10162 1.14809 1.15928 1.19028 1.20656 1.25116 1.30937 1.32843 1.39195 1.42456 1.44505 1.65724 5.04407 5.10737 5.15391 7.33614 22.26633 22.36124 22.49986 22.54446 22.55440 22.58799 22.62989 22.66823 22.67301 22.75167 41.40288 41.41499 41.47896 191.57386 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.30792 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 0.74108 1.22730 0.97845 1.00440 1.16132 0.55580 1.79767 1.79582 1.79621 0.20972 0.20953 0.20783 0.69915 0.67833 0.70429 0.55196 0.44448 0.25829 1.13276 0.85899 0.97064 0.96237 0.97518 0.98739 1.32660 0.27315 0.40219 0.51003 1.13288 0.85886 0.98335 1.01451 1.22136 1.16644 0.86829 0.49408 0.45625 0.30996 1.13288 0.85888 0.98190 1.01650 1.20544 1.08712 0.96395 0.49202 0.41777 0.36248 1.17443 0.81391 0.75208 0.57962 0.78230 0.84395 0.95244 -0.00579 0.18798 -0.04461 1.17447 0.81405 0.76381 0.38602 0.87712 0.76505 0.91530 -0.07279 0.14778 -0.22495 1.17439 0.81405 0.75684 0.54164 0.88786 0.77664 0.94755 0.03512 0.16224 0.14343 1.17439 0.81405 0.75673 0.53813 0.89702 0.78439 0.93090 0.07065 0.18056 0.08867 1.17440 0.81406 0.75393 0.55014 0.88683 0.79175 0.93064 0.12458 0.21672 0.11699 1.17440 0.81406 0.75393 0.54956 0.88285 0.79047 0.93599 0.09815 0.20149 0.15841 1.17418 0.81434 0.72353 0.73364 0.87704 0.91914 0.93950 0.15374 0.21349 0.24937 1.17442 0.81420 0.75018 0.65540 0.69689 0.93933 0.95710 0.03016 0.12353 0.18723 1.17450 0.81419 0.76739 0.43141 0.83778 0.84410 0.88931 0.11964 0.03897 0.10667 1.17449 0.81431 0.76116 0.57448 0.83879 0.86231 0.89712 0.18208 0.21678 0.21602 0.50675 0.20809 0.50747 0.21154 0.51403 0.23970 0.51409 0.24027 0.50916 0.25922 0.50918 0.25892 0.50515 0.24995 0.51338 0.26250 0.50658 0.25294 0.51325 0.25328 0.51229 0.26409 0.51166 0.26596 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 S 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 0.978362 -0.399285 -0.505992 -0.518933 -0.036317 0.454141 -0.239760 -0.235483 -0.360036 -0.359310 -0.797968 -0.328444 -0.023958 -0.537550 0.285160 0.280987 0.246271 0.245637 0.231616 0.231901 0.244897 0.224123 0.240478 0.233473 0.223615 0.222375 0.00000 1.24271995e+00 -1.56566742e+00 -5.08465721e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1587 -3.9795 -1.2924 5.2425 -68.0482 -101.0029 -88.2800 1.6660 0.6225 -0.9116 17.7288 -15.2259 -2.5029 1.6660 0.6225 -0.9116 34.1405 -58.2969 -29.7483 13.1021 -50.9445 -0.4547 26.4044 -26.0817 -12.8586 -3.1519 -3878.0272 -932.2456 -534.9851 49.5643 -79.1593 92.1075 -61.5535 2.6402 -94.6541 -806.2248 -751.0105 -271.1954 -17.2408 13.8026 31.9553 0 -1010.9412642 5.167E-9 3.669E-5 13.1809536,-11.3200772,-1.8608764,1.2386136,0.4628133,-0.6777731 C01 [X(C10H12O3S1)] 1.24272 -1.5656674 -0.5084657 @ -0.000034096 0.000185526 0.000030443 -0.000099164 -0.000075820 -0.000028503 0.000009439 -0.000012976 -0.000071306 0.000002030 -0.000045504 0.000077551 0.000112771 -0.000065829 -0.000002815 -0.000029159 0.000004985 0.000001952 -0.000067616 0.000012691 -0.000007702 -0.000042453 0.000035192 0.000019575 0.000034895 -0.000006022 -0.000006751 0.000025762 -0.000014882 0.000001224 0.000006312 -0.000014951 0.000000089 0.000085577 -0.000025002 0.000015272 -0.000001862 0.000015732 -0.000000348 -0.000008357 -0.000010767 -0.000001467 0.000014754 -0.000009889 0.000003488 0.000007613 -0.000001091 -0.000001693 -0.000004621 -0.000000624 0.000000047 -0.000001853 0.000010131 0.000001707 0.000004736 0.000012395 0.000003614 0.000000599 0.000003455 -0.000000770 -0.000001562 0.000012886 -0.000006844 -0.000010510 -0.000002070 -0.000001128 -0.000009708 -0.000002010 -0.000004481 -0.000002784 -0.000005642 -0.000003533 0.000005666 0.000002169 -0.000010499 0.000003590 -0.000002084 -0.000007121 200.1701999999999 AuxInfo=1/0/N:14,11,13,9,10,7,8,12,6,5,3,4,2,1/E:(4,5)(6,7)(11,12)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.1,12.1/rA:26SOO1O1C3C3C3C3C3C3CCC3C3HHHHHHHHHHHH/rB:s1;s1;s1;s1;;s5;s5;s6s7;s6s8;s6;s2;s12;s13;s7;s8;s9;s10;s11;s11;s11;s12;s12;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000078587 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H12O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 200.1701999999999 0 1 AuxInfo=1/0/N:14,11,13,9,10,7,8,12,6,5,3,4,2,1/E:(4,5)(6,7)(11,12)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.1,12.1/rA:26SOO1O1C3C3C3C3C3C3CCC3C3HHHHHHHHHHHH/rB:s1;s1;s1;s1;;s5;s5;s6s7;s6s8;s6;s2;s12;s13;s7;s8;s9;s10;s11;s11;s11;s12;s12;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19514.inp" -scrdir="/scratch/" chk=000078587-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 000078587 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 32 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 31.9720718 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 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 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| 0.000316 0.000062 0.138923 0.033776 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.959190e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 967.7910916475 172 396 172 56 56 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 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 0 200.1701999999999 AuxInfo=1/0/N:14,11,13,9,10,7,8,12,6,5,3,4,2,1/E:(4,5)(6,7)(11,12)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.1,12.1/rA:26SOO1O1C3C3C3C3C3C3CCC3C3HHHHHHHHHHHH/rB:s1;s1;s1;s1;;s5;s5;s6s7;s6s8;s6;s2;s12;s13;s7;s8;s9;s10;s11;s11;s11;s12;s12;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.875791 0.000000 1.620008 2.861228 0.000000 1.625318 2.823288 2.812813 0.000000 1.869704 2.801223 2.860497 2.874529 0.000000 4.665907 5.248210 5.429108 5.447133 2.796366 0.000000 2.815879 3.585498 3.130839 4.107248 1.403331 2.467863 0.000000 2.819086 3.523203 4.107395 3.164887 1.403639 2.467937 2.475759 0.000000 4.126736 4.762492 4.524051 5.244660 2.406650 1.420433 1.411800 2.836674 0.000000 4.128574 4.716684 5.238679 4.553306 2.406592 1.420920 2.836643 1.411417 2.445309 0.000000 6.183040 6.683740 6.899525 6.918363 4.313411 1.517206 3.856317 3.855999 2.552561 2.552533 0.000000 2.812757 1.496643 3.543599 3.195467 4.177088 6.706294 5.024855 4.788407 6.246413 6.060460 8.144304 0.000000 4.064272 2.385762 4.952930 4.356619 5.057271 7.247227 5.895539 5.423542 6.944180 6.553824 8.572456 1.505371 0.000000 5.196844 3.447779 5.840362 5.624841 6.183537 8.278237 6.850248 6.645334 7.880444 7.705902 9.552464 2.523479 1.356664 0.000000 2.925954 3.666140 2.671571 4.408913 2.175310 3.468251 1.094479 3.458234 2.196085 3.930751 4.747035 4.996697 5.982032 6.807334 0.000000 2.932689 3.561340 4.422117 2.722125 2.176380 3.467763 3.458668 1.094414 3.930710 2.194790 4.745765 4.573689 5.141771 6.444131 4.347384 0.000000 4.984673 5.565739 5.114533 6.209976 3.402531 2.180224 2.168965 3.932430 1.095767 3.439304 2.756516 7.040332 7.735358 8.567003 2.524834 5.026408 0.000000 4.987691 5.496609 6.209742 5.150420 3.402677 2.180547 3.932442 2.168836 3.439170 1.095817 2.756038 6.745953 7.105111 8.280864 5.026491 2.523320 4.346114 0.000000 6.673032 7.272019 7.505419 7.177708 4.835116 2.180087 4.614873 4.109118 3.426280 2.717063 1.103597 8.683176 9.097277 10.151502 5.574917 4.829075 3.749079 2.511592 0.000000 6.672412 7.291215 7.158631 7.515885 4.835303 2.180046 4.107689 4.616563 2.714608 3.428562 1.103557 8.776388 9.302510 10.244122 4.828244 5.576358 2.507364 3.752121 1.787724 0.000000 6.647075 6.851490 7.425142 7.452317 4.806342 2.171381 4.347057 4.342660 3.081437 3.076275 1.107280 8.298631 8.548499 9.433820 5.199446 5.192789 3.193696 3.184735 1.780404 1.780413 0.000000 3.222597 2.137480 3.431043 3.802638 4.724744 7.309748 5.361304 5.556979 6.659454 6.816251 8.759707 1.104776 2.174462 2.671049 5.103894 5.461594 7.340612 7.592732 9.377193 9.292023 8.931277 0.000000 2.790558 2.129336 3.648080 2.585069 4.332195 6.956438 5.374576 4.787116 6.609632 6.147493 8.421709 1.109609 2.169292 3.279413 5.434148 4.366904 7.485716 6.750222 8.845809 9.084555 8.676084 1.814519 0.000000 4.282777 2.719437 5.448822 4.361049 5.014596 6.981202 5.983640 5.091323 6.895411 6.147713 8.238751 2.214346 1.097822 2.137062 6.263421 4.680880 7.762105 6.551980 8.665349 9.063134 8.177025 3.128107 2.557968 0.000000 6.132956 4.337168 6.875282 6.497576 6.963310 8.851453 7.634582 7.287457 8.557700 8.254230 10.038912 3.523683 2.143287 1.095554 7.663964 7.049098 9.240239 8.736730 10.612881 10.781549 9.819513 3.763889 4.193966 2.489788 0.000000 5.408180 3.765522 5.747179 5.977199 6.533405 8.733118 7.061415 7.188679 8.168687 8.278224 10.038697 2.783902 2.145888 1.096925 6.846734 7.078598 8.769402 8.950930 10.708229 10.641923 9.953585 2.469458 3.603866 3.120762 1.868110 0.000000 C10H12O3S 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 0 200.1701999999999 AuxInfo=1/0/N:14,11,13,9,10,7,8,12,6,5,3,4,2,1/E:(4,5)(6,7)(11,12)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.1,12.1/rA:26SOO1O1C3C3C3C3C3C3CCC3C3HHHHHHHHHHHH/rB:s1;s1;s1;s1;;s5;s5;s6s7;s6s8;s6;s2;s12;s13;s7;s8;s9;s10;s11;s11;s11;s12;s12;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0313107 0.2990389 0.2715584 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= 31704 LenC2= 5632 LenP2D= 18192. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 8.65D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 166 166 166 166 166 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1010.34801374336 -1010.03617506310 0.311838680259 -1010.21628187138 -0.180106808285 -1009.97013305707 0.246148814315 -1010.87095764801 -0.900824590941 -1010.74650764483 0.124450003179 -1010.92983160928 -0.183323964449 -1010.93984745700 -0.010015847722 -1010.94102014918 -0.001172692180 -1010.94123008757 -0.000209938390 -1010.94123445939 -0.000004371821 -1010.94122571477 0.000008744622 -1010.94122575428 -0.000000039506 -1010.94122584507 -0.000000090795 -1010.94122592237 -0.000000077301 -1010.94122604741 -0.000000125034 -1010.94122605268 -0.000000005271 -1010.94122605290 -0.000000000227 -1010.94122605306 -0.000000000159 -1010.94122605311 -0.000000000046 -1010.94122605307 0.000000000035 -1010.94122605 21 1.006878929346e+03 -4.311190880573e+03 1.325579633526e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383355. IVT= 109702 IEndB= 109702 NGot= 939524096 MDV= 828729514 LenX= 828729514 LenY= 828699489 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113281488. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 8.02D-15 1.23D-09 XBig12= 3.59D+02 8.26D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.02D-15 1.23D-09 XBig12= 2.53D+02 3.89D+00. 78 vectors produced by pass 2 Test12= 8.02D-15 1.23D-09 XBig12= 8.89D-01 2.23D-01. 78 vectors produced by pass 3 Test12= 8.02D-15 1.23D-09 XBig12= 3.96D-04 2.43D-03. 56 vectors produced by pass 4 Test12= 8.02D-15 1.23D-09 XBig12= 4.47D-08 2.63D-05. 9 vectors produced by pass 5 Test12= 8.02D-15 1.23D-09 XBig12= 4.72D-12 2.22D-07. 3 vectors produced by pass 6 Test12= 8.02D-15 1.23D-09 XBig12= 1.05D-15 4.52D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 380 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.638 0.162 121.640 4.363 6.747 126.523 319.120 3.844 257.098 5.290 23.080 319.915 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1063.800S 2017-06-13T09:15:36.000+02:00 -88.30791 -18.79878 -18.77861 -18.77770 -9.96880 -9.95541 -9.94778 -9.94320 -9.94261 -9.93415 -9.93385 -9.91919 -9.91272 -9.90813 -7.89885 -5.91858 -5.91721 -5.91603 -0.99241 -0.91129 -0.89164 -0.81604 -0.74282 -0.71900 -0.70888 -0.67321 -0.62771 -0.59739 -0.58243 -0.54550 -0.51226 -0.49426 -0.46138 -0.45005 -0.43914 -0.43322 -0.41397 -0.40767 -0.40627 -0.39804 -0.39536 -0.36274 -0.36016 -0.34978 -0.34398 -0.33773 -0.32966 -0.32308 -0.26692 -0.26285 -0.26045 -0.25628 -0.25139 -0.24825 -0.24320 -0.23181 -0.11770 -0.08292 -0.06749 -0.04118 -0.02882 0.00123 0.01434 0.06936 0.07557 0.08271 0.09454 0.11554 0.11826 0.12078 0.12490 0.13210 0.13877 0.14283 0.15793 0.16017 0.16309 0.18256 0.18709 0.19946 0.21940 0.22873 0.24578 0.26224 0.26567 0.27124 0.27554 0.28884 0.29688 0.30243 0.31444 0.32011 0.33071 0.33791 0.34067 0.34232 0.36145 0.36293 0.37131 0.37273 0.38472 0.39461 0.39882 0.40123 0.40818 0.41448 0.46456 0.47309 0.47668 0.50894 0.51540 0.53576 0.57279 0.58140 0.59654 0.60069 0.60510 0.63917 0.65539 0.69593 0.70394 0.71496 0.72464 0.75210 0.77856 0.79157 0.79468 0.84328 0.85096 0.85737 0.87280 0.91047 0.91633 0.94385 0.96564 0.97608 0.99127 1.00035 1.01892 1.06328 1.06611 1.08200 1.10163 1.14809 1.15928 1.19026 1.20655 1.25116 1.30939 1.32843 1.39195 1.42456 1.44506 1.65725 5.04408 5.10738 5.15391 7.33616 22.26633 22.36124 22.49986 22.54445 22.55439 22.58799 22.62989 22.66823 22.67301 22.75166 41.40290 41.41500 41.47897 191.57387 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 S 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 0.978516 -0.399366 -0.506038 -0.518966 -0.036351 0.454110 -0.239770 -0.235504 -0.360094 -0.359232 -0.797939 -0.328277 -0.024056 -0.537531 0.285150 0.280989 0.246304 0.245613 0.231606 0.231899 0.244894 0.224096 0.240447 0.233510 0.223606 0.222383 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 S O O O C C C C C C C C C C 0.978516 -0.399366 -0.506038 -0.518966 -0.036351 0.454110 0.045380 0.045485 -0.113790 -0.113618 -0.089540 0.136266 0.209454 -0.091542 0.00000 1.29108901e+00 1.60647981e+00 -7.82470854e-02 2.08637770e+02 1.62341996e-01 1.21640366e+02 4.36271930e+00 6.74711217e+00 1.26522531e+02 -12.9780 -8.1367 -2.7037 0.0009 0.0009 0.0024 17.7733 21.7198 31.7295 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 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 16.8315 21.5809 31.6647 42.5541 48.4793 90.1659 128.2464 134.1643 181.5019 219.0002 228.8110 269.7396 301.1892 318.6695 376.5448 386.1772 407.5122 413.6519 468.8378 489.1265 535.8593 594.5014 620.7936 645.2356 705.1376 777.1073 825.0719 828.6044 847.7154 886.6532 926.3895 950.8965 960.3432 963.2950 977.3323 983.7185 991.5008 994.1779 1008.1850 1049.6987 1054.4323 1119.6699 1141.0662 1185.3797 1214.5800 1218.6350 1282.4311 1297.6255 1334.7753 1382.3812 1392.9662 1400.9383 1426.2230 1470.1723 1471.0698 1472.5385 1474.0786 1594.7617 1595.6623 1654.3432 2971.7609 2981.5068 3057.0773 3064.4085 3093.5231 3094.2196 3128.3496 3138.9512 3140.8540 3165.0116 3167.8867 3204.0482 3.2135 1.1411 3.8440 2.4155 4.4972 3.8072 6.4888 4.3507 5.2666 5.2835 8.0361 4.0775 5.1095 4.3263 5.4007 4.4022 2.8650 2.6034 6.5590 2.9910 4.3525 5.9517 6.9613 1.8280 3.3339 4.8267 2.4601 2.5127 1.2456 4.7271 1.5307 10.0980 1.3622 1.3009 1.7916 1.3849 1.4573 5.0967 1.2255 1.5974 2.4760 1.2857 1.6661 1.1387 1.2692 2.9749 1.2295 1.2621 1.2151 6.1955 2.9806 1.2194 1.1767 1.1048 1.1116 2.2403 1.0754 6.2040 6.7054 4.5884 1.0590 1.0392 1.1038 1.0946 1.0603 1.1001 1.0950 1.0893 1.0894 1.0956 1.0970 1.1147 0.0005 0.0003 0.0023 0.0026 0.0062 0.0182 0.0629 0.0461 0.1022 0.1493 0.2479 0.1748 0.2731 0.2588 0.4512 0.3868 0.2803 0.2625 0.8494 0.4216 0.7364 1.2394 1.5807 0.4484 0.9767 1.7174 0.9867 1.0164 0.5274 2.1896 0.7740 5.3796 0.7402 0.7113 1.0083 0.7896 0.8441 2.9680 0.7339 1.0370 1.6220 0.9497 1.2781 0.9427 1.1032 2.6029 1.1914 1.2522 1.2755 6.9756 3.4075 1.4101 1.4103 1.4070 1.4173 2.8621 1.3767 9.2963 10.0590 7.3988 5.5101 5.4426 6.0777 6.0560 5.9784 6.2058 6.3139 6.3235 6.3319 6.4665 6.4864 6.7423 0.7096 1.1410 0.5866 1.9206 1.0467 1.4831 1.6564 1.7591 6.6613 4.4436 6.9291 1.6959 7.2815 5.4932 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