Gaussian 09 GINC-KIMIK2030 CBGUSER 000299223 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 208.12599999999992 0 1 AuxInfo=1/0/N:16,15,13,14,10,11,7,6,8,5,12,9,4,3,2,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.1,14.1/rA:28OOO1O1CC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s1s3s8;s6;s8;s2s4s7;s10;s11s13;s2;s15;s5;s7;s7;s10;s11;s13;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24513.inp" -scrdir="/scratch/" chk=000299223.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000299223 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 12 12 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 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 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 3 4 5 5 5 6 6 7 7 7 8 8 10 10 11 11 13 13 14 15 15 15 16 16 16 5 9 12 15 9 12 6 7 17 8 10 12 18 19 9 11 13 20 14 21 14 22 23 16 24 25 26 27 28 1.4736 1.415 1.3702 1.4664 1.1967 1.2101 1.5126 1.5268 1.1126 1.4151 1.3831 1.5005 1.1188 1.1146 1.4834 1.3859 1.4081 1.0945 1.4072 1.0904 1.3965 1.0914 1.09 1.513 1.1042 1.1059 1.0969 1.098 1.1006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 5 12 1 1 1 6 6 7 5 5 8 5 5 5 12 12 18 6 6 9 1 1 3 6 6 13 8 8 14 2 2 4 10 10 14 11 11 13 2 2 2 16 16 24 15 15 15 26 26 27 1 2 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 9 15 6 7 17 7 17 17 8 10 10 12 18 19 18 19 19 9 11 11 3 8 8 13 20 20 14 21 21 4 7 7 14 22 22 13 23 23 16 24 25 24 25 25 26 27 28 27 28 28 110.9076 118.259 104.2667 105.7616 104.936 114.7941 113.177 112.6982 108.8316 130.0559 121.1098 112.3781 109.1734 111.0298 110.6987 109.7044 103.5027 108.7155 121.2478 130.0354 118.3278 107.2646 134.4067 117.7561 120.9289 121.315 117.7881 121.0677 121.1441 122.6315 108.4101 128.9494 121.2181 119.0644 119.7175 120.8799 119.2906 119.8294 109.8417 108.4626 100.49 112.8218 113.3929 111.0394 111.4524 111.659 111.3292 107.6234 107.3599 107.1847 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 9 9 9 5 5 15 15 12 12 12 1 1 7 7 17 17 1 1 1 6 6 6 17 17 17 5 5 10 10 5 5 8 8 5 5 18 18 19 19 6 6 11 11 6 6 9 9 6 6 20 20 8 8 21 21 10 10 22 22 2 2 2 24 24 24 25 25 25 1 1 1 1 1 2 2 2 2 2 5 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 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 15 5 5 5 9 9 12 12 15 15 15 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 6 7 17 3 8 4 7 16 24 25 8 10 8 10 8 10 12 18 19 12 18 19 12 18 19 9 11 9 11 13 20 13 20 2 4 2 4 2 4 1 3 1 3 14 21 14 21 14 22 14 22 13 23 13 23 11 23 11 23 26 27 28 26 27 28 26 27 28 -1.1577 120.2669 -120.3752 -179.0887 1.2032 -1.4148 179.5842 -76.8677 46.8565 163.3914 0.6626 -178.7263 -114.5639 66.0471 114.1253 -65.2636 164.7357 41.5161 -71.9701 -80.9058 155.8746 42.3884 50.6346 -72.5851 173.9288 0.0312 -179.6052 179.4849 -0.1515 179.4317 -0.6079 0.1072 -179.9324 -163.6931 17.3887 -41.3323 139.7495 72.2739 -106.6444 -0.7519 179.6078 178.8421 -0.7982 0.0674 179.9581 -179.4828 0.4078 0.0138 -179.9358 -179.9464 0.1039 0.0534 179.9265 -179.8371 0.036 -0.0957 -179.9682 179.8536 -0.0189 -171.0491 -50.6477 69.1101 67.812 -171.7866 -52.0287 -59.5192 60.8822 -179.3599 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 157 168 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= 7260 NPrTT= 37500 LenC2= 6523 LenP2D= 21835. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 6.18D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00154 0.00421 0.00663 0.00842 0.00909 0.01352 0.01468 0.01757 0.02031 0.02066 0.02070 0.02085 0.02136 0.02166 0.02197 0.03982 0.04468 0.04527 0.04975 0.05107 0.05254 0.05548 0.05667 0.05774 0.05864 0.08807 0.09511 0.11618 0.13206 0.13713 0.15202 0.15698 0.15999 0.16000 0.16019 0.16032 0.16109 0.16566 0.20805 0.21448 0.21993 0.22711 0.23000 0.24349 0.24883 0.25024 0.25412 0.26886 0.27630 0.30660 0.31050 0.31565 0.31684 0.32085 0.32254 0.32524 0.33017 0.33132 0.33295 0.33534 0.33875 0.34011 0.34056 0.34654 0.34775 0.34807 0.35086 0.36472 0.38818 0.41592 0.42200 0.43932 0.45174 0.46851 0.47342 0.49757 0.91184 1.03739 RFO step: Lambda=-3.05985041D-08. 1 2 3 0.00285822 0.00000444 0.00000000 0.00000286 0.00000015 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 2.83241 2.71184 2.62514 2.83558 2.34669 2.37300 2.87554 2.91159 2.08749 2.66931 2.66084 2.87163 2.08987 2.08743 2.80712 2.66349 2.67743 2.06693 2.66889 2.06881 2.68395 2.07068 2.06965 2.89173 2.08621 2.08127 2.08959 2.08518 2.08435 1.92374 2.04040 1.81854 1.86139 1.86828 2.03155 1.95042 1.92149 1.89875 2.28109 2.10328 1.96776 1.89521 1.93632 1.89317 1.91226 1.85510 1.91674 2.12939 2.23698 2.12905 1.86676 2.28737 2.05743 2.10834 2.11737 2.05492 2.09968 2.12857 2.16119 1.92343 2.19856 2.11918 2.08216 2.08182 2.10209 2.09405 2.08702 1.92924 1.89248 1.80440 1.94670 1.95880 1.92624 1.91221 1.93662 1.93685 1.88805 1.88636 1.90240 -0.02028 2.13809 -2.08870 -3.13033 0.01308 -0.02750 3.11109 -1.52475 0.61420 2.65890 0.02013 -3.10888 -2.02361 1.13056 2.03148 -1.09754 2.89705 0.79870 -1.23390 -1.36620 2.81863 0.78604 0.87602 -1.22233 3.02826 -0.01308 3.14064 3.11744 -0.01202 3.14142 0.01089 0.01365 -3.11688 3.10469 -0.03999 -1.07898 2.05953 0.93914 -2.20554 0.00019 -3.13935 3.12871 -0.01084 0.00158 3.13827 -3.12550 0.01119 -0.00552 -3.14043 3.12495 -0.00996 0.00663 3.14064 -3.12997 0.00404 -0.00471 -3.13875 3.13020 -0.00384 -3.05641 -0.97279 1.14510 1.11984 -3.07973 -0.96184 -1.05198 1.03164 -3.13365 -0.00002 0.00001 -0.00005 -0.00001 -0.00004 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 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-0.00001 -0.00003 -0.00004 -0.00004 -0.00002 -0.00002 -0.00002 -0.00004 -0.00008 -0.00001 0.00000 0.00000 0.00000 0.00008 -0.00005 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00003 0.00000 -0.00002 0.00007 -0.00007 0.00004 -0.00002 0.00000 0.00002 -0.00001 -0.00012 -0.00011 0.00023 -0.00006 0.00016 -0.00011 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00005 -0.00006 0.00000 -0.00003 0.00002 0.00004 -0.00002 -0.00002 0.00000 0.00003 -0.00002 0.00000 0.00003 -0.00003 -0.00006 -0.00006 0.00000 -0.00001 0.00006 0.00007 0.00010 -0.00001 -0.00006 0.00001 -0.00002 -0.00001 -0.00017 -0.00025 -0.00025 0.00002 0.00012 -0.00057 -0.00084 -0.00029 -0.00039 -0.00034 0.00016 0.00021 0.00022 0.00026 0.00026 0.00031 0.00100 0.00123 0.00130 0.00096 0.00118 0.00126 0.00094 0.00117 0.00124 -0.00010 -0.00003 -0.00014 -0.00007 0.00006 0.00021 0.00011 0.00026 -0.00408 -0.00436 -0.00434 -0.00462 -0.00442 -0.00470 -0.00001 0.00009 -0.00009 0.00002 -0.00004 -0.00002 0.00005 0.00007 -0.00006 -0.00003 -0.00021 -0.00018 0.00009 0.00004 0.00007 0.00002 -0.00004 0.00000 -0.00007 -0.00003 -0.00015 -0.00009 -0.00015 -0.00002 0.00004 -0.00002 -0.00015 -0.00008 -0.00014 -0.00006 0.00006 -0.00005 -0.00001 -0.00002 -0.00003 0.00000 0.00004 0.00001 0.00001 0.00003 0.00000 0.00000 0.00001 -0.00004 0.00004 -0.00004 0.00001 -0.00004 0.00000 0.00004 0.00000 0.00000 0.00005 0.00002 -0.00003 -0.00003 0.00000 0.00001 0.00002 0.00000 0.00000 0.00009 0.00003 0.00001 0.00000 -0.00012 -0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00006 -0.00003 -0.00002 0.00002 0.00001 -0.00003 -0.00006 -0.00003 0.00009 -0.00001 -0.00004 0.00005 -0.00001 -0.00009 0.00010 -0.00005 0.00008 -0.00004 0.00002 0.00005 -0.00007 0.00000 0.00008 -0.00008 0.00003 0.00007 -0.00012 -0.00001 -0.00002 0.00005 0.00003 -0.00003 -0.00003 -0.00003 0.00003 0.00003 0.00008 0.00014 0.00007 0.00010 -0.00013 -0.00016 -0.00002 0.00009 0.00014 0.00017 -0.00001 -0.00006 -0.00012 -0.00017 0.00004 -0.00001 0.00007 0.00002 0.00005 0.00014 0.00009 0.00012 0.00004 -0.00001 0.00002 -0.00007 0.00003 -0.00003 0.00007 -0.00003 -0.00009 -0.00008 -0.00015 -0.00027 -0.00012 -0.00026 -0.00011 -0.00028 -0.00013 0.00012 -0.00013 0.00002 -0.00024 -0.00002 -0.00008 0.00010 0.00004 0.00004 -0.00005 0.00011 0.00002 -0.00002 0.00005 0.00004 0.00010 0.00001 -0.00006 0.00009 0.00003 0.00040 0.00037 0.00036 0.00030 0.00026 0.00025 0.00026 0.00022 0.00021 -0.00009 0.00003 -0.00009 -0.00003 -0.00004 -0.00005 -0.00004 -0.00004 -0.00001 0.00001 0.00003 0.00000 0.00008 -0.00005 -0.00004 0.00004 -0.00005 0.00000 -0.00005 -0.00001 0.00003 0.00000 0.00000 0.00006 0.00000 -0.00003 -0.00003 -0.00001 0.00000 0.00002 0.00004 0.00001 0.00007 0.00010 -0.00006 0.00004 -0.00014 -0.00001 0.00003 -0.00002 -0.00012 -0.00014 0.00025 0.00000 0.00013 -0.00014 0.00001 0.00001 -0.00002 -0.00007 -0.00003 0.00011 0.00000 0.00001 -0.00001 -0.00001 -0.00012 0.00012 0.00000 0.00006 -0.00006 0.00002 0.00008 -0.00009 0.00000 0.00011 -0.00011 -0.00003 0.00001 -0.00012 -0.00002 0.00004 0.00011 0.00013 -0.00004 -0.00010 -0.00003 0.00001 0.00002 -0.00009 -0.00011 -0.00019 0.00012 -0.00001 -0.00074 -0.00086 -0.00021 -0.00025 -0.00017 0.00015 0.00015 0.00009 0.00009 0.00030 0.00029 0.00108 0.00125 0.00135 0.00110 0.00127 0.00138 0.00099 0.00116 0.00126 -0.00017 0.00000 -0.00016 0.00001 0.00004 0.00012 0.00003 0.00011 -0.00435 -0.00448 -0.00460 -0.00473 -0.00469 -0.00482 0.00011 -0.00004 -0.00007 -0.00022 -0.00006 -0.00009 0.00014 0.00011 -0.00002 -0.00007 -0.00010 -0.00016 0.00007 0.00009 0.00011 0.00013 -0.00004 -0.00006 0.00002 0.00000 0.00025 0.00028 0.00021 0.00027 0.00030 0.00023 0.00011 0.00013 0.00007 2.83232 2.71187 2.62505 2.83555 2.34665 2.37295 2.87550 2.91155 2.08748 2.66932 2.66087 2.87163 2.08995 2.08738 2.80707 2.66353 2.67738 2.06693 2.66884 2.06881 2.68398 2.07068 2.06965 2.89179 2.08621 2.08124 2.08957 2.08517 2.08435 1.92376 2.04043 1.81854 1.86146 1.86838 2.03149 1.95046 1.92135 1.89874 2.28112 2.10326 1.96764 1.89507 1.93657 1.89317 1.91239 1.85496 1.91676 2.12939 2.23696 2.12897 1.86673 2.28748 2.05743 2.10834 2.11736 2.05491 2.09957 2.12870 2.16119 1.92349 2.19850 2.11920 2.08224 2.08173 2.10209 2.09416 2.08691 1.92920 1.89250 1.80429 1.94668 1.95884 1.92635 1.91235 1.93658 1.93676 1.88802 1.88637 1.90242 -0.02036 2.13797 -2.08889 -3.13021 0.01307 -0.02823 3.11022 -1.52496 0.61395 2.65873 0.02028 -3.10873 -2.02351 1.13065 2.03177 -1.09725 2.89812 0.79994 -1.23255 -1.36510 2.81990 0.78741 0.87701 -1.22117 3.02953 -0.01325 3.14064 3.11728 -0.01202 3.14145 0.01101 0.01368 -3.11677 3.10034 -0.04447 -1.08358 2.05480 0.93445 -2.21036 0.00031 -3.13939 3.12864 -0.01106 0.00152 3.13818 -3.12536 0.01130 -0.00554 -3.14050 3.12485 -0.01012 0.00670 3.14074 -3.12987 0.00416 -0.00474 -3.13881 3.13022 -0.00384 -3.05616 -0.97251 1.14531 1.12011 -3.07943 -0.96160 -1.05187 1.03177 -3.13359 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000010 0.009519 0.002859 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.659287e-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 R29 1 1 2 2 3 4 5 5 5 6 6 7 7 7 8 8 10 10 11 11 13 13 14 15 15 15 16 16 16 5 9 12 15 9 12 6 7 17 8 10 12 18 19 9 11 13 20 14 21 14 22 23 16 24 25 26 27 28 1.4988 1.435 1.3892 1.5005 1.2418 1.2557 1.5217 1.5407 1.1047 1.4125 1.4081 1.5196 1.1059 1.1046 1.4855 1.4095 1.4168 1.0938 1.4123 1.0948 1.4203 1.0958 1.0952 1.5302 1.104 1.1014 1.1058 1.1034 1.103 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 5 12 1 1 1 6 6 7 5 5 8 5 5 5 12 12 18 6 6 9 1 1 3 6 6 13 8 8 14 2 2 4 10 10 14 11 11 13 2 2 2 16 16 24 15 15 15 26 26 27 1 2 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 9 15 6 7 17 7 17 17 8 10 10 12 18 19 18 19 19 9 11 11 3 8 8 13 20 20 14 21 21 4 7 7 14 22 22 13 23 23 16 24 25 24 25 25 26 27 28 27 28 28 110.2221 116.9062 104.1944 106.6499 107.0446 116.3991 111.7506 110.0931 108.7902 130.697 120.509 112.7444 108.5873 110.9428 108.4707 109.5646 106.2894 109.8214 122.0048 128.1695 121.9853 106.9577 131.0569 117.8818 120.7988 121.3163 117.7383 120.3028 121.9583 123.8271 110.2046 125.9681 121.4201 119.2991 119.2797 120.4409 119.9803 119.5774 110.5371 108.4314 103.3848 111.5378 112.2311 110.3654 109.5618 110.9602 110.9735 108.1772 108.0804 108.9995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 9 9 9 5 5 15 15 12 12 12 1 1 7 7 17 17 1 1 1 6 6 6 17 17 17 5 5 10 10 5 5 8 8 5 5 18 18 19 19 6 6 11 11 6 6 9 9 6 6 20 20 8 8 21 21 10 10 22 22 2 2 2 24 24 24 25 25 1 1 1 1 1 2 2 2 2 2 5 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 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 5 5 5 9 9 12 12 15 15 15 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 6 7 17 3 8 4 7 16 24 25 8 10 8 10 8 10 12 18 19 12 18 19 12 18 19 9 11 9 11 13 20 13 20 2 4 2 4 2 4 1 3 1 3 14 21 14 21 14 22 14 22 13 23 13 23 11 23 11 23 26 27 28 26 27 28 26 27 -1.1617 122.5033 -119.6737 -179.3547 0.7496 -1.5754 178.2522 -87.3617 35.191 152.3438 1.1534 -178.1259 -115.9442 64.7765 116.395 -62.8843 165.9885 45.7621 -70.6972 -78.2777 161.4959 45.0366 50.1923 -70.0341 173.5066 -0.7494 179.9453 178.6164 -0.6889 179.9899 0.6238 0.7818 -178.5843 177.8859 -2.2911 -61.8207 118.0023 53.8089 -126.3681 0.0111 -179.8716 179.2618 -0.6209 0.0906 179.8098 -179.0781 0.6411 -0.3163 -179.9332 179.0463 -0.5706 0.3799 179.9456 -179.3343 0.2313 -0.2696 -179.837 179.3474 -0.22 -175.1194 -55.7367 65.6095 64.1619 -176.4554 -55.1092 -60.2741 59.1086 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 208.12599999999992 AuxInfo=1/0/N:16,15,13,14,10,11,7,6,8,5,12,9,4,3,2,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.1,14.1/rA:28OOO1O1CC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s1s3s8;s6;s8;s2s4s7;s10;s11s13;s2;s15;s5;s7;s7;s10;s11;s13;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.664191 0.000000 2.245293 6.697510 0.000000 4.325179 2.264943 6.342085 0.000000 1.473563 3.678207 3.492538 2.902142 0.000000 2.357514 4.535604 3.538147 3.296537 1.512590 0.000000 2.392618 2.329716 4.392997 2.449188 1.526760 2.560434 0.000000 2.334242 5.663237 2.473248 4.682548 2.381636 1.415080 3.473959 0.000000 1.415007 5.733299 1.196693 5.190515 2.379458 2.355859 3.404671 1.483413 0.000000 3.719262 4.769130 4.819918 3.090142 2.625552 1.383101 3.333130 2.436782 3.673306 0.000000 3.691884 6.774844 3.218915 5.641135 3.704306 2.440850 4.713296 1.385879 2.601162 2.848613 0.000000 3.738210 1.370222 5.800041 1.210074 2.515308 3.267115 1.500478 4.499024 4.730880 3.481986 5.602785 0.000000 4.683317 6.046857 5.228952 4.401039 3.853847 2.389502 4.604223 2.770227 4.233563 1.408107 2.438837 4.819178 0.000000 4.675090 6.923404 4.588422 5.504936 4.268421 2.776213 5.163525 2.391519 3.826828 2.443676 1.407226 5.717282 1.396546 0.000000 6.038194 1.466387 8.109567 2.730791 4.926419 5.653677 3.717001 6.893596 7.100595 5.610107 7.924193 2.435245 6.837685 7.881940 0.000000 6.443450 2.438360 8.645332 3.149623 5.341245 6.236902 4.376406 7.526673 7.642288 6.233921 8.637494 3.100247 7.540961 8.626181 1.513005 0.000000 2.062634 3.925864 4.109414 2.876827 1.112622 2.202402 2.209051 3.123256 3.077598 3.054423 4.384481 2.749471 4.327441 4.857967 5.006660 5.102979 0.000000 2.479553 2.482894 4.484574 3.246813 2.169005 3.470462 1.118762 4.167264 3.701885 4.396307 5.481792 2.165579 5.656698 6.105513 3.910074 4.415611 2.630541 0.000000 2.755948 2.700422 4.317162 3.083210 2.189691 2.723360 1.114623 3.391116 3.410248 3.434446 4.474010 2.149796 4.497956 4.927239 4.077398 5.030056 3.132241 1.753950 0.000000 4.266718 4.259375 5.698492 2.301162 2.927284 2.160362 3.337488 3.433630 4.514124 1.094543 3.943153 3.003363 2.186979 3.439306 4.871867 5.423957 3.134552 4.415489 3.596512 0.000000 4.221653 7.683807 3.115632 6.680800 4.540018 3.434043 5.544714 2.160893 2.909836 3.939049 1.090442 6.561048 3.430731 2.180966 8.891767 9.620903 5.223180 6.198742 5.239057 5.033586 0.000000 5.716690 6.532584 6.317399 4.761818 4.768276 3.378195 5.393350 3.861575 5.323351 2.160330 3.423629 5.358634 1.091391 2.156993 7.128647 7.831691 5.151612 6.485892 5.287089 2.507248 4.328123 0.000000 5.702776 7.927101 5.359376 6.486669 5.356957 3.866157 6.226355 3.380622 4.743233 3.426792 2.160858 6.745245 2.157053 1.090016 8.836804 9.615852 5.930667 7.170366 5.926006 4.334811 2.504533 2.479771 0.000000 6.354922 2.096440 8.348327 2.542189 5.104192 5.547029 4.025302 6.838531 7.271891 5.241192 7.724662 2.626800 6.351588 7.492773 1.104189 2.191892 5.230150 4.485177 4.273483 4.404595 8.734210 6.493782 8.378869 0.000000 6.632972 1.990916 8.620738 3.741342 5.663412 6.422054 4.298016 7.569362 7.686213 6.450003 8.597247 3.243515 7.632379 8.608689 1.105879 2.200179 5.855091 4.327741 4.471608 5.786237 9.516452 7.937840 9.546715 1.821805 0.000000 7.536570 3.397664 9.736245 4.039486 6.408323 7.236588 5.444597 8.554485 8.722576 7.119532 9.622331 4.119672 8.376452 9.525116 2.169404 1.096900 6.146563 5.494387 6.043049 6.235365 10.625563 8.566405 10.481959 2.603914 2.561048 0.000000 6.289787 2.644976 8.498190 3.716662 5.381517 6.487446 4.402763 7.684721 7.587812 6.704224 8.894676 3.402356 8.068068 9.048200 2.172823 1.098023 5.096878 4.167504 5.125328 6.008571 9.821369 8.477230 10.080825 3.104740 2.573052 1.771481 0.000000 6.131515 2.785392 8.349610 2.642465 4.932050 5.754814 4.252800 7.094509 7.298787 5.672672 8.175987 2.937393 6.979789 8.107685 2.170712 1.100636 4.528049 4.439406 5.043739 4.811853 9.186401 7.242426 9.091073 2.507211 3.113876 1.770603 1.769513 0.000000 1.0181573 0.2939311 0.2394560 -10.02456 -9.98177 -9.96558 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13243 0.85921 0.95467 0.90260 1.04032 1.18015 1.19203 0.20604 0.38206 0.38760 1.13235 0.85930 0.94885 0.88433 1.02964 1.20418 1.20861 0.18384 0.40773 0.38974 1.13245 0.85920 0.97665 0.82623 1.22755 1.12765 1.05574 0.35935 0.30984 0.29618 1.13242 0.85924 0.97002 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2.334279 6.447330 0.000000 1.498847 3.762364 3.587073 2.881777 0.000000 2.383394 4.511856 3.586106 3.369963 1.521672 0.000000 2.437990 2.386862 4.536960 2.475401 1.540746 2.602734 0.000000 2.347220 5.646374 2.484328 4.753075 2.386509 1.412538 3.520276 0.000000 1.435045 5.826034 1.241814 5.237468 2.406836 2.371680 3.473372 1.485463 0.000000 3.772676 4.687057 4.870069 3.239087 2.663139 1.408055 3.399014 2.448947 3.706294 0.000000 3.722192 6.733156 3.176789 5.776460 3.737405 2.468229 4.788665 1.409456 2.604022 2.874461 0.000000 3.804366 1.389163 5.946751 1.255740 2.548234 3.303429 1.519602 4.538766 4.803600 3.529680 5.668823 0.000000 4.734301 5.932747 5.242547 4.585847 3.894884 2.419904 4.679119 2.788020 4.258730 1.416832 2.458541 4.875622 0.000000 4.721096 6.840165 4.561847 5.690389 4.315390 2.815912 5.250521 2.415407 3.841188 2.474407 1.412318 5.791547 1.420284 0.000000 6.195204 1.500526 8.305377 2.783114 5.009788 5.627419 3.789821 6.876676 7.199749 5.506664 7.876220 2.463317 6.694964 7.780246 0.000000 6.750683 2.490835 9.006763 3.389513 5.644695 6.510850 4.510601 7.778363 7.931832 6.509571 8.895798 3.245325 7.796143 8.888029 1.530239 0.000000 2.106519 4.042288 4.226239 2.700824 1.104651 2.186670 2.182562 3.123115 3.116583 3.051485 4.409762 2.732676 4.337506 4.887097 5.104374 5.489123 0.000000 2.540788 2.651355 4.691381 3.151729 2.164068 3.502889 1.105912 4.230060 3.805127 4.441789 5.574718 2.144084 5.721943 6.197481 4.060794 4.487339 2.568614 0.000000 2.782147 2.606524 4.451793 3.205022 2.193340 2.785326 1.104618 3.461107 3.482287 3.528966 4.579736 2.157216 4.608921 5.049347 4.051510 5.018156 3.102717 1.768763 0.000000 4.325131 4.182775 5.764735 2.476851 2.968072 2.180846 3.405942 3.443845 4.551400 1.093773 3.968130 3.057685 2.194242 3.469379 4.762490 5.725901 3.123427 4.448167 3.690764 0.000000 4.228074 7.646070 3.015252 6.806304 4.560077 3.455320 5.609782 2.177663 2.888464 3.968986 1.094769 6.622535 3.462403 2.197711 8.852099 9.864879 5.242542 6.288726 5.334595 5.062588 0.000000 5.775462 6.397305 6.332515 4.979324 4.817826 3.414811 5.476218 3.883700 5.353402 2.174301 3.444083 5.422660 1.095756 2.177192 6.950446 8.085086 5.166682 6.553709 5.407522 2.521669 4.362760 0.000000 5.754282 7.826930 5.324150 6.688015 5.409341 3.910956 6.319125 3.415330 4.763855 3.458268 2.177153 6.822919 2.179975 1.095211 8.711309 9.866742 5.965937 7.271594 6.056622 4.364887 2.539141 2.496789 0.000000 6.365211 2.125520 8.427303 2.447923 5.026544 5.398766 4.044248 6.723221 7.255459 5.017804 7.604094 2.579227 6.126206 7.327696 1.103976 2.191064 5.065068 4.548880 4.333081 4.143369 8.633916 6.241355 8.206250 0.000000 6.851751 2.056625 8.842199 3.759415 5.753674 6.294818 4.414658 7.461610 7.785219 6.158260 8.395328 3.273820 7.243928 8.282234 1.101362 2.197705 5.993665 4.658218 4.429789 5.477145 9.335464 7.462627 9.164295 1.810531 0.000000 7.818302 3.444915 10.069252 4.195428 6.658677 7.430878 5.559716 8.737117 8.972101 7.287060 9.797207 4.219279 8.515064 9.682255 2.167360 1.105766 6.469046 5.587224 6.025565 6.417952 10.794096 8.689348 10.620846 2.554220 2.537881 0.000000 6.803903 2.723064 9.038808 4.070683 5.890407 6.919672 4.639321 8.087650 8.053317 7.111929 9.279264 3.643668 8.430278 9.417125 2.183394 1.103429 5.789817 4.369552 5.100195 6.440013 10.186831 8.819776 10.425930 3.107810 2.550639 1.789282 0.000000 6.368266 2.801700 8.683157 2.944141 5.233930 6.155909 4.335735 7.452962 7.591133 6.180104 8.605101 3.077358 7.515053 8.616950 2.183229 1.102988 4.880587 4.307921 5.052663 5.376917 9.584460 7.829537 9.618596 2.517081 3.111863 1.787830 1.796273 0.000000 1.0028762 0.2819414 0.2321829 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= 181 182 182 182 182 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 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 37500 LenC2= 6492 LenP2D= 21665. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 6.59D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 182 182 182 182 182 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -764.109719135788 -764.028231944134 0.081487191654 -764.302452586699 -0.274220642565 -764.358389567035 -0.055936980337 -764.421743409521 -0.063353842486 -764.426563899565 -0.004820490044 -764.426868011371 -0.000304111806 -764.426970615106 -0.000102603735 -764.426984665319 -0.000014050213 -764.426928291826 0.000056373493 -764.426928279519 0.000000012307 -764.426928588544 -0.000000309025 -764.426928671156 -0.000000082612 -764.426928698546 -0.000000027389 -764.426928700053 -0.000000001507 -764.426928700121 -0.000000000068 -764.426928700127 -0.000000000005 -764.426928700124 0.000000000003 -764.426928700 18 7.616720376750e+02 -3.908340277033e+03 1.321261741618e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 939524096 MDV= 794553005 LenX= 794553005 LenY= 794518708 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.10090529e+00 -1.66904927e+00 -8.11893390e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.009882720 0.004201810 0.000078018 -0.001120697 0.005673255 0.019005347 0.053228074 0.037213074 0.040643127 0.010247370 -0.018132247 -0.065817189 -0.001181547 0.004262462 -0.002893930 0.000947236 0.013222278 0.005474208 0.000463057 0.007885824 0.011971067 -0.015511253 0.005646269 0.001080558 -0.032012496 -0.028667905 -0.030583835 -0.007703136 -0.011456451 -0.010782460 0.014079539 -0.002994711 0.001395771 -0.006525873 0.014836902 0.054313875 -0.006715035 -0.008339836 -0.007201677 0.014232774 -0.000203305 0.002929394 -0.003916568 -0.007322566 0.008038130 -0.004412331 0.005235799 -0.009397225 -0.001473002 -0.007494104 0.001687185 0.001051606 -0.005547628 -0.008258658 -0.000172692 0.001217727 -0.005742342 0.000916818 0.000809779 0.000132444 0.002385154 0.001352467 0.001480634 0.000495932 -0.002327947 -0.001751167 0.002963381 -0.002006844 -0.000991594 -0.002761877 -0.001057006 -0.001150379 -0.003674380 -0.003138419 -0.006280506 -0.004381734 -0.003663902 -0.000629045 -0.001252826 0.002000088 0.004560293 0.001687227 -0.001204863 -0.001310047 0.065817189 0.015190662 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -764.440463020957 -764.440675837129 -0.000212816172 -764.440675176283 0.000000660846 -764.440676496376 -0.000001320092 -764.440693671814 -0.000017175438 -764.440693055323 0.000000616490 -764.440693938520 -0.000000883197 -764.440693969832 -0.000000031312 -764.440694010270 -0.000000040438 -764.440694011498 -0.000000001228 -764.440694011638 -0.000000000140 -764.440694011621 0.000000000017 -764.440694011643 -0.000000000021 -764.440694012 13 7.608430434336e+02 -3.876798774320e+03 1.305998216768e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 939524096 MDV= 794553005 LenX= 794553005 LenY= 794518708 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.820479 -18.804872 -18.778740 -18.760827 -10.048731 -10.028684 -9.986174 -9.969374 -9.940634 -9.936147 -9.935825 -9.931466 -9.930971 -9.928220 -9.926979 -9.905201 -1.023578 -1.002787 -0.946888 -0.941209 -0.805182 -0.747836 -0.717709 -0.710663 -0.694679 -0.636107 -0.593464 -0.589774 -0.557247 -0.523705 -0.510739 -0.483225 -0.462469 -0.455019 -0.439336 -0.434542 -0.432469 -0.416226 -0.406982 -0.402666 -0.396191 -0.377746 -0.370695 -0.367546 -0.357353 -0.347431 -0.339881 -0.336338 -0.335402 -0.319894 -0.310472 -0.307114 -0.272499 -0.259062 -0.249101 -0.246800 -0.242956 -0.228950 -0.090951 -0.065155 -0.058860 -0.003051 0.034299 0.043926 0.075007 0.086080 0.092226 0.094656 0.103372 0.109856 0.116033 0.126673 0.134827 0.138547 0.146743 0.148923 0.152028 0.159857 0.166126 0.182270 0.187767 0.188536 0.193885 0.209822 0.216171 0.221845 0.236643 0.245218 0.247679 0.255563 0.258676 0.263027 0.276429 0.283607 0.286421 0.292850 0.299974 0.306428 0.315568 0.332055 0.342901 0.348372 0.359812 0.362086 0.374891 0.387535 0.389524 0.390776 0.402303 0.409907 0.421212 0.423657 0.435205 0.444196 0.454024 0.476096 0.478508 0.501488 0.511314 0.530126 0.539165 0.544658 0.549630 0.598247 0.608829 0.637861 0.643728 0.668697 0.689815 0.707103 0.741564 0.769467 0.780302 0.794737 0.803050 0.816001 0.821931 0.848792 0.853492 0.863173 0.880459 0.898422 0.914024 0.929566 0.935390 0.965240 0.983466 1.004193 1.017047 1.035159 1.061037 1.076115 1.083813 1.105514 1.111710 1.134303 1.157087 1.198516 1.217555 1.233374 1.271371 1.332388 1.393170 1.457142 1.665017 1.680625 1.715368 1.761410 22.267022 22.380194 22.473738 22.474807 22.532954 22.563338 22.576695 22.600819 22.630756 22.659499 22.680038 22.775579 41.491930 41.512797 41.540288 41.554364 29.115640 29.116014 29.116958 29.116950 15.957649 15.955922 15.958387 15.959641 15.952637 15.954644 15.951565 15.954778 15.956043 15.956138 15.954507 15.956859 2.485448 2.441424 2.805872 2.711784 1.577590 1.600714 1.645668 1.630377 1.602001 1.731260 1.651621 1.571345 1.568334 1.455326 1.709199 1.274603 1.415683 1.486750 1.370002 1.933390 1.408717 1.407020 1.343897 1.416598 1.509859 1.640314 2.070886 1.374273 1.350505 1.437088 1.176215 1.485201 1.497571 1.805974 1.981176 1.855854 2.329977 2.193336 1.289146 1.867583 1.955165 2.422440 1.783267 2.075608 1.615409 1.944911 2.485015 2.078444 1.337685 1.392983 1.401760 1.436872 1.514560 1.443463 1.244373 1.243717 1.642301 1.212160 1.775762 1.430707 1.433584 1.235955 1.431018 1.387513 1.323150 1.253611 1.756217 1.715553 1.581770 1.740559 1.644998 1.291845 1.282737 1.297220 1.268318 1.430076 1.470647 1.746286 1.355105 1.805879 1.600208 2.318725 1.617940 1.816486 1.774682 1.969577 1.489062 2.350646 1.967310 1.841047 1.927837 1.766958 2.102284 1.740421 2.016226 2.211475 2.061721 2.351325 2.006247 2.303793 1.636974 2.086826 2.579329 2.335170 2.072368 2.124847 1.878098 2.925655 2.355132 1.960846 2.375041 2.292634 2.657448 2.956969 2.657693 2.640989 2.660297 2.716573 2.623924 2.569456 2.614214 2.707795 2.723446 2.629466 2.954841 2.801101 2.809092 2.935912 2.809926 2.930119 2.991265 2.828426 2.892969 2.967842 2.585713 2.601150 2.702534 2.856444 2.956876 2.648847 2.805959 3.094920 2.785688 2.799585 2.804835 2.885282 3.025506 2.920788 5.074647 5.001187 5.313344 5.332948 57.410912 57.404077 57.404240 57.406284 57.409067 57.402490 57.405330 57.380611 57.380907 57.396223 57.395760 57.387621 105.848812 105.846481 105.842054 105.840215 7.608430434336D+02 PT2262.900S 2018-04-20T07:17:36.000+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 27 28 O O O O C C C C C C C C C C C C H H H H H H H H H H H H -0.237107 -0.248583 -0.170837 -0.228080 -0.174018 0.296050 -0.546244 0.042277 0.101878 -0.384695 -0.370543 0.269291 -0.223424 -0.218557 -0.264672 -0.684522 0.271867 0.289134 0.268212 0.301829 0.269055 0.237899 0.238648 0.226393 0.224685 0.226261 0.232396 0.255406 0.00000 -10.02868 -9.98617 -9.96937 -9.94063 -9.93615 -9.93583 -9.93147 -9.93097 -9.92822 -9.92698 -9.90520 -1.02358 -1.00279 -0.94689 -0.94121 -0.80518 -0.74784 -0.71771 -0.71066 -0.69468 -0.63611 -0.59346 -0.58977 -0.55725 -0.52370 -0.51074 -0.48322 -0.46247 -0.45502 -0.43934 -0.43454 -0.43247 -0.41623 -0.40698 -0.40267 -0.39619 -0.37775 -0.37070 -0.36755 -0.35735 -0.34743 -0.33988 -0.33634 -0.33540 -0.31989 -0.31047 -0.30711 -0.27250 -0.25906 -0.24910 -0.24680 -0.24296 -0.22895 -0.09095 -0.06515 -0.05886 -0.00305 0.03430 0.04393 0.07501 0.08608 0.09223 0.09466 0.10337 0.10986 0.11603 0.12667 0.13483 0.13855 0.14674 0.14892 0.15203 0.15986 0.16613 0.18227 0.18777 0.18854 0.19389 0.20982 0.21617 0.22184 0.23664 0.24522 0.24768 0.25556 0.25868 0.26303 0.27643 0.28361 0.28642 0.29285 0.29997 0.30643 0.31557 0.33205 0.34290 0.34837 0.35981 0.36209 0.37489 0.38754 0.38952 0.39078 0.40230 0.40991 0.42121 0.42366 0.43520 0.44420 0.45402 0.47610 0.47851 0.50149 0.51131 0.53013 0.53917 0.54466 0.54963 0.59825 0.60883 0.63786 0.64373 0.66870 0.68981 0.70710 0.74156 0.76947 0.78030 0.79474 0.80305 0.81600 0.82193 0.84879 0.85349 0.86317 0.88046 0.89842 0.91402 0.92957 0.93539 0.96524 0.98347 1.00419 1.01705 1.03516 1.06104 1.07612 1.08381 1.10551 1.11171 1.13430 1.15709 1.19852 1.21756 1.23337 1.27137 1.33239 1.39317 1.45714 1.66502 1.68062 1.71537 1.76141 22.26702 22.38019 22.47374 22.47481 22.53295 22.56334 22.57670 22.60082 22.63076 22.65950 22.68004 22.77558 41.49193 41.51280 41.54029 41.55436 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 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13248 0.85918 0.95675 0.91331 1.02808 1.17183 1.18898 0.21968 0.38435 0.39186 1.13242 0.85926 0.95238 0.89896 1.04936 1.17394 1.18913 0.23685 0.37922 0.38396 1.13254 0.85912 0.98004 0.85038 1.17440 1.15279 1.04457 0.34927 0.34490 0.31848 1.13252 0.85917 0.97309 0.86626 1.23362 1.09796 1.04761 0.43698 0.39860 0.21639 1.17443 0.81397 0.74287 0.61019 0.86839 0.81676 0.86829 0.01575 0.10396 0.13773 1.17437 0.81383 0.75637 0.42714 0.89410 0.87458 0.82852 -0.12946 -0.00344 0.06983 1.17422 0.81413 0.72807 0.65321 0.86812 0.92593 0.90363 0.11480 0.19735 0.14937 1.17430 0.81385 0.75002 0.48595 0.92633 0.86906 0.83447 -0.12093 0.08703 0.12599 1.17462 0.81384 0.80172 0.24582 0.78704 0.86167 0.80069 0.12073 0.14971 0.13367 1.17437 0.81403 0.75229 0.56474 0.94005 0.86020 0.81862 0.15089 0.11246 0.19376 1.17440 0.81401 0.75551 0.55851 0.93154 0.86384 0.81031 0.14879 0.11760 0.18239 1.17467 0.81401 0.80789 0.24544 0.81207 0.76247 0.85298 0.06736 0.13972 0.05860 1.17444 0.81412 0.75905 0.52763 0.90153 0.87926 0.81125 -0.03543 0.18139 0.19986 1.17442 0.81416 0.75669 0.53198 0.92349 0.87024 0.80838 0.10081 0.09947 0.13863 1.17445 0.81419 0.75167 0.60888 0.77876 0.86268 0.93018 0.05981 0.12284 0.16035 1.17423 0.81441 0.72800 0.67502 0.88737 0.90194 0.93029 0.15344 0.17865 0.21677 0.50910 0.21594 0.50189 0.21276 0.50406 0.22480 0.51036 0.20310 0.51089 0.21982 0.51480 0.25079 0.51461 0.24846 0.51035 0.25476 0.51547 0.25583 0.50655 0.27198 0.50827 0.26015 0.50846 0.24477 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 C C H H H H H H H H H H H H -0.246497 -0.255473 -0.206504 -0.262197 -0.152341 0.294161 -0.528834 0.053935 0.110494 -0.381410 -0.356886 0.264812 -0.213105 -0.218280 -0.263795 -0.660108 0.274964 0.285353 0.271138 0.286538 0.269290 0.234409 0.236925 0.234887 0.228693 0.221476 0.231585 0.246770 0.00000 -1.28271312e+00 -1.86566709e+00 -7.35775770e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2603 -4.7421 -1.8702 6.0510 -77.5008 -96.9583 -100.4628 -8.4868 -8.8600 -5.4904 14.1398 -5.3177 -8.8222 -8.4868 -8.8600 -5.4904 -55.8984 -12.5873 -66.3277 -28.1584 -55.7927 -36.4516 -6.7995 -7.4565 -51.3310 -12.7522 -3889.5519 -1040.0704 -588.3777 -258.9725 -70.0056 -314.2188 -254.6958 -46.1336 -244.2368 -886.2439 -917.8610 -284.1546 -110.9731 -87.8970 -138.5186 0 -764.440694 4.131E-9 1.942E-5 10.5126211,-3.9535656,-6.5590555,-6.3097495,-6.5871619,-4.0819704 C01 [X(C12H12O4)] -1.2827131 -1.8656671 -0.7357758 @ -0.000015992 -0.000019634 -0.000011365 0.000034443 -0.000004382 -0.000031741 -0.000045173 -0.000015328 -0.000011448 -0.000004483 0.000008139 0.000042636 0.000018738 0.000009313 0.000017438 -0.000016727 0.000015484 0.000003899 0.000001209 -0.000003187 -0.000031301 -0.000033499 0.000022214 0.000025143 0.000076764 0.000005546 -0.000003234 0.000023438 -0.000029189 -0.000015394 0.000026505 -0.000043967 -0.000024609 -0.000024250 -0.000026879 -0.000005965 -0.000037599 0.000014650 -0.000008760 0.000020387 0.000034952 0.000022931 0.000009168 -0.000015229 0.000005179 -0.000027817 0.000001119 -0.000012522 -0.000010255 0.000000327 0.000001835 0.000007501 0.000006872 0.000016983 -0.000015833 0.000006772 0.000013754 -0.000002318 0.000010514 0.000002238 -0.000009797 0.000014655 0.000003546 0.000011428 -0.000000895 0.000002010 -0.000008449 -0.000008389 -0.000009758 0.000002786 0.000009998 -0.000006661 0.000010894 0.000011130 0.000005781 -0.000000262 0.000010999 0.000006285 0.000002786 -0.000007901 -0.000000097 0.000006406 -0.000007710 0.000003196 208.12599999999992 AuxInfo=1/0/N:16,15,13,14,10,11,7,6,8,5,12,9,4,3,2,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.1,14.1/rA:28OOO1O1CC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s1s3s8;s6;s8;s2s4s7;s10;s11s13;s2;s15;s5;s7;s7;s10;s11;s13;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000299223 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H12O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 208.12599999999992 0 1 AuxInfo=1/0/N:16,15,13,14,10,11,7,6,8,5,12,9,4,3,2,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.1,14.1/rA:28OOO1O1CC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s1s3s8;s6;s8;s2s4s7;s10;s11s13;s2;s15;s5;s7;s7;s10;s11;s13;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25237.inp" -scrdir="/scratch/" chk=000299223-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 000299223 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 12 12 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 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 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 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| 0.000108 0.000035 0.094877 0.032604 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.210730e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1045.5167754749 184 432 184 58 58 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 0 208.12599999999992 AuxInfo=1/0/N:16,15,13,14,10,11,7,6,8,5,12,9,4,3,2,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.1,14.1/rA:28OOO1O1CC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s1s3s8;s6;s8;s2s4s7;s10;s11s13;s2;s15;s5;s7;s7;s10;s11;s13;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.815520 0.000000 2.342941 6.884644 0.000000 4.322736 2.334279 6.447330 0.000000 1.498847 3.762364 3.587073 2.881777 0.000000 2.383395 4.511857 3.586106 3.369963 1.521673 0.000000 2.437990 2.386863 4.536960 2.475401 1.540746 2.602735 0.000000 2.347220 5.646374 2.484329 4.753075 2.386509 1.412538 3.520276 0.000000 1.435045 5.826034 1.241815 5.237467 2.406836 2.371679 3.473373 1.485462 0.000000 3.772676 4.687057 4.870070 3.239086 2.663138 1.408055 3.399014 2.448947 3.706293 0.000000 3.722192 6.733156 3.176789 5.776460 3.737404 2.468229 4.788664 1.409455 2.604021 2.874461 0.000000 3.804365 1.389163 5.946751 1.255740 2.548234 3.303429 1.519602 4.538765 4.803600 3.529679 5.668822 0.000000 4.734301 5.932748 5.242548 4.585848 3.894885 2.419904 4.679120 2.788021 4.258730 1.416833 2.458541 4.875622 0.000000 4.721097 6.840165 4.561848 5.690389 4.315390 2.815912 5.250521 2.415408 3.841188 2.474407 1.412319 5.791547 1.420285 0.000000 6.195204 1.500527 8.305378 2.783114 5.009788 5.627419 3.789821 6.876677 7.199749 5.506664 7.876220 2.463318 6.694965 7.780247 0.000000 6.750683 2.490835 9.006764 3.389513 5.644695 6.510850 4.510600 7.778363 7.931832 6.509571 8.895798 3.245325 7.796144 8.888030 1.530239 0.000000 2.106518 4.042289 4.226239 2.700824 1.104651 2.186670 2.182562 3.123115 3.116582 3.051485 4.409761 2.732676 4.337507 4.887097 5.104375 5.489123 0.000000 2.540788 2.651355 4.691381 3.151729 2.164068 3.502889 1.105912 4.230060 3.805127 4.441789 5.574718 2.144084 5.721944 6.197481 4.060795 4.487339 2.568614 0.000000 2.782147 2.606524 4.451793 3.205021 2.193340 2.785326 1.104618 3.461107 3.482287 3.528965 4.579736 2.157215 4.608921 5.049347 4.051510 5.018156 3.102717 1.768763 0.000000 4.325131 4.182775 5.764736 2.476851 2.968072 2.180846 3.405943 3.443845 4.551400 1.093773 3.968130 3.057684 2.194243 3.469380 4.762490 5.725901 3.123427 4.448168 3.690764 0.000000 4.228074 7.646071 3.015252 6.806304 4.560077 3.455320 5.609782 2.177663 2.888463 3.968986 1.094769 6.622534 3.462404 2.197711 8.852099 9.864879 5.242541 6.288726 5.334595 5.062589 0.000000 5.775462 6.397306 6.332516 4.979325 4.817827 3.414810 5.476219 3.883700 5.353402 2.174302 3.444083 5.422660 1.095755 2.177192 6.950447 8.085087 5.166683 6.553709 5.407522 2.521670 4.362760 0.000000 5.754282 7.826930 5.324150 6.688015 5.409341 3.910955 6.319125 3.415330 4.763854 3.458267 2.177153 6.822918 2.179974 1.095210 8.711309 9.866742 5.965937 7.271594 6.056621 4.364887 2.539141 2.496788 0.000000 6.365212 2.125521 8.427303 2.447923 5.026544 5.398767 4.044248 6.723221 7.255459 5.017804 7.604094 2.579228 6.126206 7.327697 1.103976 2.191064 5.065069 4.548880 4.333081 4.143369 8.633917 6.241356 8.206250 0.000000 6.851752 2.056624 8.842199 3.759414 5.753674 6.294818 4.414658 7.461611 7.785219 6.158260 8.395328 3.273820 7.243929 8.282234 1.101361 2.197704 5.993665 4.658219 4.429789 5.477145 9.335465 7.462628 9.164295 1.810531 0.000000 7.818302 3.444916 10.069252 4.195428 6.658677 7.430879 5.559717 8.737117 8.972102 7.287060 9.797207 4.219280 8.515065 9.682255 2.167360 1.105766 6.469047 5.587225 6.025565 6.417952 10.794097 8.689348 10.620846 2.554221 2.537881 0.000000 6.803903 2.723063 9.038807 4.070683 5.890407 6.919672 4.639320 8.087650 8.053316 7.111929 9.279263 3.643668 8.430278 9.417125 2.183394 1.103429 5.789817 4.369552 5.100195 6.440013 10.186831 8.819776 10.425929 3.107810 2.550638 1.789282 0.000000 6.368267 2.801701 8.683158 2.944141 5.233930 6.155909 4.335735 7.452963 7.591134 6.180104 8.605102 3.077359 7.515054 8.616951 2.183230 1.102988 4.880588 4.307921 5.052664 5.376918 9.584461 7.829538 9.618596 2.517082 3.111863 1.787830 1.796273 0.000000 C12H12O4 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 0 208.12599999999992 AuxInfo=1/0/N:16,15,13,14,10,11,7,6,8,5,12,9,4,3,2,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.1,14.1/rA:28OOO1O1CC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s1s3s8;s6;s8;s2s4s7;s10;s11s13;s2;s15;s5;s7;s7;s10;s11;s13;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0028760 0.2819414 0.2321828 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 37500 LenC2= 6492 LenP2D= 21665. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 6.59D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 180 181 182 182 182 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -764.122910094014 -763.954836675272 0.168073418742 -764.296038211749 -0.341201536477 -764.331352297823 -0.035314086075 -764.429654499159 -0.098302201336 -764.439724433468 -0.010069934310 -764.440418166625 -0.000693733157 -764.440681329001 -0.000263162376 -764.440709254993 -0.000027925992 -764.440712352193 -0.000003097200 -764.440634856753 0.000077495441 -764.440635085039 -0.000000228286 -764.440635112439 -0.000000027400 -764.440635192569 -0.000000080130 -764.440635198135 -0.000000005566 -764.440635198570 -0.000000000435 -764.440635198648 -0.000000000078 -764.440635198643 0.000000000005 -764.440635199 18 7.608433119201e+02 -3.876799121641e+03 1.305998399048e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137116. IVT= 122686 IEndB= 122686 NGot= 939524096 MDV= 794552701 LenX= 794552701 LenY= 794518404 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= 17020 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= 939523628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148022843. 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= 17020 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= 8.40D-15 1.15D-09 XBig12= 2.89D+02 1.08D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.40D-15 1.15D-09 XBig12= 1.39D+02 2.20D+00. 84 vectors produced by pass 2 Test12= 8.40D-15 1.15D-09 XBig12= 5.32D-01 7.97D-02. 84 vectors produced by pass 3 Test12= 8.40D-15 1.15D-09 XBig12= 2.29D-04 1.30D-03. 63 vectors produced by pass 4 Test12= 8.40D-15 1.15D-09 XBig12= 4.29D-08 1.87D-05. 9 vectors produced by pass 5 Test12= 8.40D-15 1.15D-09 XBig12= 2.77D-12 1.69D-07. 2 vectors produced by pass 6 Test12= 8.40D-15 1.15D-09 XBig12= 9.67D-16 3.16D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 410 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 178.444 -2.504 148.456 -10.955 2.452 84.164 301.915 -21.486 298.244 -34.470 20.160 156.600 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1421.400S 2018-04-20T07:23:38.000+02:00 -18.82048 -18.80486 -18.77874 -18.76083 -10.04874 -10.02867 -9.98617 -9.96937 -9.94062 -9.93615 -9.93581 -9.93146 -9.93097 -9.92822 -9.92697 -9.90520 -1.02358 -1.00278 -0.94689 -0.94121 -0.80517 -0.74784 -0.71770 -0.71066 -0.69468 -0.63611 -0.59346 -0.58977 -0.55724 -0.52370 -0.51074 -0.48323 -0.46247 -0.45502 -0.43934 -0.43454 -0.43246 -0.41622 -0.40698 -0.40267 -0.39619 -0.37775 -0.37070 -0.36755 -0.35735 -0.34743 -0.33988 -0.33634 -0.33540 -0.31989 -0.31047 -0.30712 -0.27250 -0.25906 -0.24909 -0.24680 -0.24295 -0.22895 -0.09095 -0.06516 -0.05885 -0.00305 0.03430 0.04394 0.07500 0.08608 0.09223 0.09466 0.10338 0.10985 0.11604 0.12668 0.13482 0.13854 0.14675 0.14893 0.15203 0.15986 0.16614 0.18227 0.18777 0.18855 0.19387 0.20985 0.21617 0.22184 0.23666 0.24521 0.24768 0.25561 0.25870 0.26304 0.27642 0.28361 0.28647 0.29285 0.29998 0.30646 0.31558 0.33206 0.34291 0.34839 0.35984 0.36210 0.37490 0.38752 0.38951 0.39079 0.40232 0.40991 0.42117 0.42366 0.43523 0.44420 0.45400 0.47611 0.47846 0.50146 0.51129 0.53011 0.53916 0.54466 0.54963 0.59826 0.60885 0.63785 0.64374 0.66872 0.68980 0.70710 0.74159 0.76946 0.78031 0.79471 0.80305 0.81599 0.82194 0.84878 0.85347 0.86317 0.88046 0.89841 0.91401 0.92958 0.93540 0.96527 0.98346 1.00419 1.01706 1.03514 1.06104 1.07612 1.08381 1.10551 1.11171 1.13432 1.15709 1.19856 1.21755 1.23338 1.27137 1.33238 1.39317 1.45714 1.66503 1.68063 1.71536 1.76144 22.26703 22.38019 22.47375 22.47481 22.53296 22.56334 22.57670 22.60082 22.63076 22.65951 22.68005 22.77559 41.49193 41.51280 41.54029 41.55437 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 C C H H H H H H H H H H H H -0.246546 -0.255390 -0.206488 -0.262144 -0.152566 0.294413 -0.528776 0.054021 0.110485 -0.381498 -0.356897 0.264544 -0.213142 -0.218290 -0.263677 -0.660112 0.275032 0.285370 0.271127 0.286572 0.269286 0.234420 0.236913 0.234863 0.228671 0.221462 0.231570 0.246777 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 15 16 O O O O C C C C C C C C C C C C -0.246546 -0.255390 -0.206488 -0.262144 0.122466 0.294413 0.027720 0.054021 0.110485 -0.094926 -0.087611 0.264544 0.021278 0.018623 0.199857 0.039697 0.00000 -1.59029529e+00 1.73972993e+00 -3.33816028e-01 1.78443799e+02 -2.50362707e+00 1.48455943e+02 -1.09552962e+01 2.45204351e+00 8.41642949e+01 -9.8027 -6.2187 0.0006 0.0007 0.0009 3.5004 22.5060 41.1093 52.6846 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 22.1851 41.0737 52.6839 79.6981 100.5839 129.2840 154.2363 161.1386 221.2654 248.3053 262.2946 284.1634 317.7656 395.9815 416.6904 441.4958 492.1414 538.1234 545.4542 557.7925 587.2487 643.7549 665.5811 692.9649 733.4441 753.9926 785.9980 790.5333 801.8413 820.1381 898.7971 901.4515 928.4296 948.4160 971.7804 985.8924 1005.4408 1009.6609 1020.2672 1066.5428 1096.2641 1104.3065 1144.5794 1157.7345 1168.8077 1171.2813 1190.1511 1208.8040 1249.4298 1278.1534 1280.0019 1315.7659 1342.4617 1361.0304 1392.5795 1403.6313 1435.1907 1451.0145 1458.0863 1459.7768 1465.1415 1484.2842 1601.9258 1619.5854 1628.2526 1704.5453 2994.4109 3015.2970 3033.0978 3038.3075 3074.7857 3090.1392 3095.6402 3122.2634 3135.6676 3150.3065 3165.1446 3173.7406 4.5811 3.2111 6.0292 4.2345 5.2360 3.6474 4.2527 3.7541 1.5790 2.8239 7.8544 4.2574 3.0493 3.6090 3.2978 3.7455 5.7563 4.1547 3.1998 7.6896 4.7222 5.2570 5.1490 5.8687 4.8259 2.9996 3.0543 1.6437 1.8620 2.2352 1.3390 3.6345 9.0167 3.8132 1.6045 2.4727 1.3387 2.7034 2.0739 3.4769 2.1781 2.0307 2.9885 1.7288 1.2659 1.1116 2.1858 1.5494 1.7034 1.1483 1.4115 1.6880 1.4601 1.4871 1.2306 7.5820 1.1065 2.4321 1.1594 2.2940 1.0431 1.0517 7.4826 7.3747 8.4924 12.9746 1.0361 1.0613 1.0597 1.0851 1.0995 1.0975 1.1029 1.1066 1.0864 1.0908 1.0959 1.0995 0.0013 0.0032 0.0099 0.0158 0.0312 0.0359 0.0596 0.0574 0.0455 0.1026 0.3184 0.2025 0.1814 0.3334 0.3374 0.4301 0.8214 0.7088 0.5609 1.4096 0.9595 1.2836 1.3439 1.6604 1.5295 1.0047 1.1118 0.6052 0.7053 0.8858 0.6373 1.7401 4.5793 2.0208 0.8928 1.4161 0.7973 1.6237 1.2719 2.3302 1.5423 1.4591 2.3067 1.3653 1.0189 0.8985 1.8241 1.3339 1.5667 1.1053 1.3625 1.7218 1.5504 1.6230 1.4061 8.8011 1.3428 3.0170 1.4523 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