Gaussian 09 GINC-KIMIK2020 CBGUSER 000252210 EM64L-G09RevD.01 8-Feb-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 162.08579999999995 0 1 AuxInfo=1/0/N:11,9,8,10,12,6,7,3,4,5,1,2/E:(11,12)/CRV:2.3,3.3,4.3,5.3,8.2,9.2,11.1,12.1/rA:19O1O1N2N2NNNC3C3C3CC3HHHHHHH/rB:;;;s1s2;;;s5;s3s8;s4s6s8;s9;s3s4s7;s11;s11;s11;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11865.inp" -scrdir="/scratch/" chk=000252210.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 000252210 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 14 14 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 11 11 11 5 5 9 12 10 12 8 10 16 17 12 18 19 9 10 11 13 14 15 1.2196 1.2296 1.3515 1.393 1.3437 1.3986 1.4406 1.4409 1.0273 1.0273 1.3632 1.012 1.0105 1.4332 1.4453 1.4818 1.1064 1.1023 1.1064 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 1 1 2 10 10 16 12 12 18 5 5 9 3 3 8 4 4 6 9 9 9 13 13 14 3 3 4 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 2 8 8 16 17 17 18 19 19 9 10 10 8 11 11 6 8 8 13 14 15 14 15 15 4 7 7 117.8694 117.511 123.2495 119.5029 117.2476 111.1721 111.1727 106.306 120.5142 120.692 118.7937 121.568 120.3892 118.0428 120.8824 116.159 122.9585 115.0343 121.1896 123.7761 111.4822 112.8869 111.4815 107.8669 104.8476 107.8667 124.5048 118.1724 117.3229 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 9 9 12 12 10 10 1 1 2 2 16 16 17 17 18 18 19 19 5 5 10 10 5 5 9 9 3 3 3 8 8 8 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 10 10 12 12 8 8 8 8 10 10 10 10 12 12 12 12 9 9 9 9 10 10 10 10 11 11 11 11 11 11 8 11 4 7 6 8 3 7 9 10 9 10 4 8 4 8 3 4 3 4 3 11 3 11 4 6 4 6 13 14 15 13 14 15 0.0009 -179.9979 -0.0005 179.9984 179.9995 0.0001 0.0 -179.9989 0.0035 -179.9969 -179.9967 0.0028 120.9045 -59.0961 -120.8725 59.1268 179.9987 -0.0023 0.0028 -179.9982 179.9988 -0.0026 -0.0007 179.9979 -179.9993 0.0013 0.0002 -179.9991 -121.6066 -0.0041 121.5975 58.3947 179.9972 -58.4012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 92 114 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 19 19 19 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= 3741 NPrTT= 19579 LenC2= 3545 LenP2D= 12632. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 1.60D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00854 0.01406 0.01492 0.01640 0.01766 0.01926 0.01936 0.02166 0.02178 0.02307 0.03988 0.04443 0.07283 0.07383 0.09857 0.12261 0.14043 0.14965 0.15945 0.15974 0.16039 0.16112 0.20804 0.22237 0.22956 0.24922 0.25066 0.25546 0.26271 0.29401 0.32873 0.32975 0.33404 0.33823 0.35449 0.37924 0.42205 0.42588 0.44275 0.45479 0.45641 0.45911 0.47160 0.47853 0.52847 0.54813 0.57834 0.69247 0.71862 0.95891 RFO step: Lambda=-2.18495635D-07. 1 2 0.00056477 0.00000031 0.00000067 0.00000062 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 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 2.44546 2.49215 2.56578 2.61703 2.58848 2.56945 2.73032 2.57060 1.94247 1.92590 2.58525 1.92183 1.92222 2.72840 2.75786 2.85367 2.08533 2.07927 2.08501 2.05085 2.04039 2.10472 2.10107 2.07740 2.05532 2.05255 2.17532 2.08756 2.07219 2.12344 2.12553 2.10726 2.05040 2.10448 1.99811 2.18059 2.02307 2.10772 2.15239 1.94729 1.88169 1.94718 1.92346 1.84064 1.92409 2.21252 2.01764 2.05302 0.00063 3.14136 -0.00221 3.13949 -3.14036 0.00109 0.00131 -3.14039 0.00580 -3.13592 -3.13635 0.00511 3.13994 -0.00151 -0.00111 3.14063 -3.14126 0.00043 -0.00001 -3.14151 -3.14022 0.00233 0.00150 -3.13914 3.13930 -0.00245 -0.00241 3.13902 -2.11661 -0.00231 2.11271 1.02408 3.13838 -1.02978 0.00026 -0.00021 0.00000 0.00001 -0.00006 0.00000 0.00006 0.00000 -0.00003 -0.00001 0.00004 0.00000 0.00000 0.00005 0.00003 0.00000 -0.00003 0.00001 0.00003 0.00002 0.00001 -0.00006 0.00004 0.00002 0.00001 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00007 -0.00004 -0.00003 -0.00001 -0.00004 0.00006 -0.00003 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00003 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00002 -0.00002 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00014 -0.00033 0.00001 0.00001 0.00012 0.00003 0.00005 0.00005 0.00011 -0.00001 0.00003 0.00000 0.00000 -0.00005 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00006 0.00012 -0.00017 0.00005 -0.00010 -0.00004 0.00014 -0.00001 -0.00002 0.00003 -0.00003 -0.00004 0.00007 -0.00002 0.00001 0.00002 0.00006 -0.00003 -0.00002 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00005 -0.00003 -0.00002 0.00006 -0.00016 -0.00030 -0.00005 -0.00002 0.00016 0.00019 -0.00007 0.00041 0.00038 0.00033 0.00030 -0.00018 -0.00036 0.00050 0.00031 -0.00016 0.00007 -0.00011 0.00012 0.00022 0.00046 0.00025 0.00049 -0.00033 -0.00014 -0.00036 -0.00017 -0.00073 -0.00075 -0.00073 -0.00096 -0.00098 -0.00096 0.00031 -0.00025 0.00003 0.00000 -0.00008 0.00000 0.00009 0.00000 -0.00008 -0.00001 0.00005 0.00000 0.00000 0.00004 0.00003 0.00000 -0.00006 0.00001 0.00007 0.00005 0.00001 -0.00007 -0.00002 0.00009 0.00021 -0.00018 -0.00003 0.00002 -0.00003 0.00000 0.00012 -0.00008 -0.00004 -0.00003 -0.00006 0.00010 -0.00011 0.00005 0.00005 -0.00002 -0.00004 -0.00002 0.00016 -0.00003 -0.00006 -0.00004 0.00004 0.00000 -0.00055 0.00043 0.00078 0.00029 -0.00090 -0.00009 -0.00045 0.00005 -0.00164 -0.00128 -0.00161 -0.00125 0.00114 0.00031 0.00061 -0.00022 0.00035 -0.00010 0.00023 -0.00021 0.00043 -0.00066 0.00008 -0.00101 -0.00009 0.00078 0.00026 0.00112 0.00060 0.00076 0.00066 0.00163 0.00179 0.00169 0.00045 -0.00058 0.00004 0.00001 0.00003 0.00003 0.00013 0.00005 0.00002 -0.00002 0.00008 0.00000 0.00000 -0.00002 0.00004 0.00000 -0.00005 0.00001 0.00005 0.00004 -0.00005 0.00005 -0.00019 0.00014 0.00011 -0.00022 0.00011 0.00002 -0.00005 0.00003 0.00009 -0.00012 0.00003 -0.00005 -0.00006 0.00011 -0.00005 0.00002 0.00003 -0.00002 -0.00004 0.00000 0.00015 -0.00004 -0.00005 0.00002 0.00001 -0.00002 -0.00050 0.00026 0.00048 0.00024 -0.00092 0.00007 -0.00026 -0.00002 -0.00122 -0.00090 -0.00128 -0.00095 0.00096 -0.00005 0.00110 0.00009 0.00019 -0.00003 0.00012 -0.00010 0.00064 -0.00020 0.00033 -0.00051 -0.00042 0.00064 -0.00011 0.00095 -0.00013 0.00002 -0.00007 0.00067 0.00081 0.00073 2.44591 2.49158 2.56582 2.61703 2.58852 2.56948 2.73045 2.57065 1.94249 1.92588 2.58533 1.92183 1.92222 2.72838 2.75789 2.85367 2.08529 2.07928 2.08506 2.05089 2.04034 2.10476 2.10088 2.07754 2.05543 2.05233 2.17543 2.08758 2.07214 2.12347 2.12562 2.10713 2.05043 2.10443 1.99805 2.18070 2.02302 2.10775 2.15242 1.94728 1.88165 1.94719 1.92360 1.84060 1.92404 2.21254 2.01765 2.05300 0.00014 -3.14156 -0.00172 3.13973 -3.14128 0.00115 0.00105 -3.14041 0.00458 -3.13682 -3.13763 0.00416 3.14089 -0.00156 -0.00001 3.14072 -3.14107 0.00040 0.00011 3.14158 -3.13957 0.00213 0.00183 -3.13965 3.13889 -0.00181 -0.00252 3.13997 -2.11674 -0.00229 2.11265 1.02474 3.13920 -1.02905 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000262 0.000044 0.002513 0.000565 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.250249e-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 1 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 11 11 11 5 5 9 12 10 12 8 10 16 17 12 18 19 9 10 11 13 14 15 1.2941 1.3188 1.3578 1.3849 1.3698 1.3597 1.4448 1.3603 1.0279 1.0191 1.3681 1.017 1.0172 1.4438 1.4594 1.5101 1.1035 1.1003 1.1033 -DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 9 10 1 1 2 10 10 16 12 12 18 5 5 9 3 3 8 4 4 6 9 9 9 13 13 14 3 3 4 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 2 8 8 16 17 17 18 19 19 9 10 10 8 11 11 6 8 8 13 14 15 14 15 15 4 7 7 117.5052 116.9056 120.5914 120.3824 119.0262 117.7611 117.6023 124.6365 119.6085 118.7276 121.664 121.7839 120.737 117.4791 120.5781 114.4831 124.9388 115.9132 120.7637 123.3231 111.5717 107.8128 111.5653 110.206 105.461 110.2421 126.7682 115.6024 117.6294 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 12 9 9 12 12 10 10 1 1 2 2 16 16 17 17 18 18 19 19 5 5 10 10 5 5 9 9 3 3 3 8 8 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 12 12 10 10 12 12 8 8 8 8 10 10 10 10 12 12 12 12 9 9 9 9 10 10 10 10 11 11 11 11 11 8 11 4 7 6 8 3 7 9 10 9 10 4 8 4 8 3 4 3 4 3 11 3 11 4 6 4 6 13 14 15 13 14 0.0363 -180.0131 -0.1264 179.8796 -179.9295 0.0622 0.075 -179.9311 0.3323 -179.6751 -179.6998 0.2928 179.9051 -0.0863 -0.0636 179.945 -179.9808 0.0246 -0.0007 180.0048 -179.9212 0.1336 0.086 -179.8592 179.8688 -0.1402 -0.1382 179.8528 -121.273 -0.1322 121.0496 58.6752 179.816 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 162.08579999999995 AuxInfo=1/0/N:11,9,8,10,12,6,7,3,4,5,1,2/E:(11,12)/CRV:2.3,3.3,4.3,5.3,8.2,9.2,11.1,12.1/rA:19O1O1N2N2NNNC3C3C3CC3HHHHHHH/rB:;;;s1s2;;;s5;s3s8;s4s6s8;s9;s3s4s7;s11;s11;s11;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.154993 0.000000 4.145404 4.704739 0.000000 4.728228 4.081975 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-0.03806 0.05987 -0.17855 -0.00034 -0.00016 0.24513 1.43635 -1.47513 -0.00413 -0.00445 1.14835 0.41313 -0.23920 0.98123 0.19574 -1.33120 0.89085 0.00133 -0.07009 0.27316 0.06100 0.00002 0.13307 0.48486 0.61396 0.24524 -0.05963 0.07713 0.59112 -0.26415 0.03388 -0.05687 -0.03691 0.04579 0.01111 -0.01129 0.01563 -0.00696 -0.01266 -0.01292 -0.01000 0.02559 -0.01377 0.00826 -0.00002 -0.00003 -0.00006 0.00022 0.00003 -0.00006 -0.00008 0.00011 -0.00007 -0.00023 -0.00005 -0.00006 0.00039 -0.00006 0.03814 0.08653 -0.04453 0.05336 0.02268 0.02973 -0.09069 0.07815 0.03153 0.15321 0.07522 -0.00002 -0.04643 0.16495 0.00001 -0.00096 -0.09010 0.00001 -0.02492 0.00000 -0.00283 0.00000 0.00000 0.01877 0.00000 0.00633 0.00455 0.00000 -0.00729 0.00879 0.00000 0.00000 0.00000 -0.11508 -0.00002 -0.04226 -0.11129 -0.06005 -0.01422 0.01561 0.00000 -0.04647 0.00308 0.04806 -0.00007 -0.01400 -0.03394 0.00005 0.03512 -0.12744 0.00365 0.00002 0.02353 0.08181 -0.00039 -0.08478 -0.02952 -0.04657 -0.07742 0.12158 0.00011 -0.00680 -0.06167 -0.00004 -0.05121 -0.07457 -0.07173 -0.00004 0.02711 -0.04638 0.00001 -0.06588 0.00006 0.09673 0.08855 0.00042 -0.09482 0.06607 -0.07509 -0.00004 0.00001 -0.11928 0.04317 -0.18207 -0.00041 -0.13474 0.23730 0.16240 0.28439 -0.46502 -0.43735 0.43758 0.37478 0.00055 -0.38264 -0.35081 -0.00951 0.00003 -0.57093 -0.43501 -0.46286 -0.10847 -0.07797 -0.25812 -0.44198 0.05106 0.00779 0.02203 0.00881 -0.00674 -0.00592 -0.00013 -0.00546 0.00208 -0.00923 0.01109 0.00349 0.00167 0.00269 -0.00119 0.00012 0.00008 0.00011 0.00012 -0.00027 0.00040 0.00000 -0.00072 0.00064 0.00058 0.00007 0.00026 -0.00167 -0.00024 0.00278 0.01211 0.01276 0.01509 -0.00550 -0.00461 -0.02698 0.02477 0.00583 0.06745 0.05098 -0.00001 -0.02665 0.09405 0.00001 0.00128 -0.07244 0.00001 -0.03620 0.00000 -0.00378 0.00000 0.00000 0.03932 0.00000 0.02130 0.01515 0.00000 0.01689 0.01686 0.00000 0.00001 -0.00001 -0.97704 -0.00021 -0.39515 -1.44649 -0.74653 -0.50076 0.13999 -0.00019 -0.33421 -0.57507 0.17310 -0.00028 0.10042 -0.43985 0.00113 0.55572 -0.26921 0.61787 0.00014 -0.38202 0.50802 -0.00051 -0.12344 -0.17534 -0.02365 -0.12553 0.45027 0.00050 -0.35692 -0.21697 -0.00019 -0.20206 -0.20108 -0.08748 -0.00010 0.21501 -0.12263 -0.00004 0.14390 0.00002 -0.01644 0.20605 -0.00007 0.00812 0.05000 0.08198 0.00036 0.00017 -0.28002 -1.43533 1.34454 0.00417 -0.28362 -1.31578 0.25280 -0.66833 0.88190 0.83061 -1.17923 -0.54023 -0.00091 0.16803 -0.37079 0.25280 0.00001 -0.14002 -0.51122 0.55811 0.29775 -0.13090 0.12664 0.62661 0.09645 0.08309 0.00215 -0.02395 0.04047 -0.00373 -0.01763 0.01486 -0.00632 -0.01063 -0.01137 -0.00037 -0.01277 -0.01140 -0.00310 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13258 0.85895 0.97943 0.91272 1.26453 1.04095 1.05377 0.36985 0.20957 0.36296 1.13258 0.85897 0.97670 0.91168 1.28797 1.01080 1.05989 0.39112 0.22647 0.37441 1.15974 0.83031 0.88763 0.73770 0.97780 1.07037 0.88579 0.03152 0.18732 0.30190 1.15979 0.83023 0.89425 0.73396 0.98219 1.06881 0.87174 0.00487 0.14569 0.28620 1.15947 0.83054 0.89821 0.55731 1.02905 0.97225 0.99386 0.18071 0.01186 0.29849 1.15933 0.83096 0.84433 0.76820 1.11543 1.01538 0.94896 0.33316 0.32666 0.18466 1.15906 0.83133 0.82708 0.71993 0.96383 1.01831 1.17638 0.17350 0.17936 0.50679 1.17420 0.81402 0.74901 0.38356 0.78803 0.93406 0.90655 0.02672 -0.02678 0.24885 1.17449 0.81393 0.78120 0.31090 0.88189 0.94855 0.71014 -0.00849 -0.04305 0.18748 1.17447 0.81406 0.77576 0.35549 0.88999 0.88731 0.74061 0.03592 0.11022 0.20722 1.17415 0.81427 0.72661 0.71475 0.94923 0.87154 0.93084 0.19641 0.16571 0.21948 1.17448 0.81429 0.78651 0.26785 0.86754 0.87819 0.76406 0.02479 0.29169 0.18641 0.50117 0.24659 0.50750 0.24478 0.50117 0.24659 0.49432 0.20588 0.49432 0.20589 0.48767 0.16345 0.48955 0.16788 4.1329 1.4975 -0.0002 4.3959 -63.3215 -74.4986 -66.8628 3.5269 0.0009 0.0024 4.9062 -6.2710 1.3648 3.5269 0.0009 0.0024 131.1707 20.9105 -0.0179 -17.4794 -6.3854 0.0083 -11.4361 -5.6804 -0.0132 -0.0004 -1192.7911 -961.7800 -73.2478 1.5369 -0.0121 42.8568 0.0307 -0.0512 0.0082 -398.8164 -264.7108 -152.3669 0.0025 -0.0174 3.4235 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.08579999999995 AuxInfo=1/0/N:11,9,8,10,12,6,7,3,4,5,1,2/E:(11,12)/CRV:2.3,3.3,4.3,5.3,8.2,9.2,11.1,12.1/rA:19O1O1N2N2NNNC3C3C3CC3HHHHHHH/rB:;;;s1s2;;;s5;s3s8;s4s6s8;s9;s3s4s7;s11;s11;s11;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.269559 0.000000 4.218066 4.815962 0.000000 4.836269 4.201613 2.453747 0.000000 1.294082 1.318791 3.759009 3.775194 0.000000 4.240302 2.598482 4.169536 2.314141 2.947016 0.000000 6.303198 6.286039 2.329557 2.333587 5.544351 4.647725 0.000000 2.377698 2.382389 2.433633 2.459896 1.444822 2.482230 4.099553 0.000000 2.861965 3.709660 1.357754 2.828147 2.523807 3.754754 3.566513 1.443807 0.000000 3.703469 2.832422 2.810732 1.369766 2.524422 1.360306 3.571418 1.459394 2.481720 0.000000 2.714011 4.387518 2.413156 4.333948 3.069672 5.092130 4.739529 2.619597 1.510099 3.912415 0.000000 4.967961 4.942565 1.384871 1.359692 4.176554 3.547993 1.368058 2.731849 2.344809 2.326075 3.695230 0.000000 2.479064 4.330932 3.168527 4.877197 3.065866 5.363573 5.445690 2.951850 2.173361 4.304521 1.103512 4.366972 0.000000 3.807456 5.444196 2.416711 4.727892 4.133133 5.875936 4.578804 3.482224 2.123119 4.598666 1.100303 3.801302 1.807529 0.000000 2.475909 4.336291 3.166991 4.877880 3.068215 5.367406 5.443130 2.953678 2.173150 4.306790 1.103338 4.365856 1.756202 1.807784 0.000000 3.827271 1.817039 4.766940 3.244837 2.573836 1.027910 5.561623 2.658941 4.080376 2.051737 5.229290 4.371111 5.371677 6.139503 5.376935 0.000000 5.257011 3.559478 4.697672 2.453255 3.964601 1.019143 4.677215 3.382993 4.524630 2.042979 5.941449 3.806945 6.260191 6.639185 6.263594 1.812756 0.000000 7.009495 6.701999 3.262792 2.521525 6.124580 4.731118 1.016988 4.700434 4.402545 3.882588 5.672209 2.068972 6.349677 5.576292 6.347317 5.719344 4.538446 0.000000 6.681291 6.963124 2.481206 3.253254 6.085074 5.550976 1.017195 4.659755 3.833542 4.381948 4.745384 2.060093 5.481279 4.350809 5.477624 6.417517 5.655202 1.776237 0.000000 1.5062469 0.8035383 0.5256963 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= 132 132 132 132 132 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 3741 NPrTT= 19579 LenC2= 3536 LenP2D= 12603. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 1.58D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 132 132 132 132 132 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -617.737298731504 -617.796801342992 -0.059502611488 -617.745780284517 0.051021058475 -616.323242438807 1.422537845710 -616.323284095763 -0.000041656956 -615.880456427902 0.442827667860 -617.257167705345 -1.376711277443 -610.478844591800 6.778323113545 -617.865048471428 -7.386203879628 -617.947068581019 -0.082020109591 -618.023927741330 -0.076859160311 -618.041456111877 -0.017528370548 -618.074267027331 -0.032810915454 -618.080510180669 -0.006243153337 -618.080875351277 -0.000365170609 -618.080898232244 -0.000022880967 -618.080903002723 -0.000004770479 -618.080903752048 -0.000000749325 -618.080903823657 -0.000000071608 -618.080903829880 -0.000000006224 -618.080903831533 -0.000000001653 -618.080903831773 -0.000000000240 -618.080903831803 -0.000000000030 -618.080903831796 0.000000000008 -618.080903832 24 6.160612825117e+02 -2.865953032309e+03 9.216482073714e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214719. IVT= 74064 IEndB= 74064 NGot= 939524096 MDV= 898539498 LenX= 898539498 LenY= 898521101 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.62602086e+00 5.89158036e-01 -9.04395303e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 7 7 7 7 7 6 6 6 6 6 1 1 1 1 1 1 1 -0.050956455 0.086292117 -0.000010813 -0.051305405 -0.078874283 0.000003532 0.019435735 -0.008898797 0.000001605 0.019634738 0.011454800 -0.000002025 0.063370083 -0.007983654 0.000003612 0.006910228 -0.002403247 0.000008655 -0.003086830 -0.000174434 0.000001917 0.027500725 -0.003005573 0.000007517 -0.000285080 -0.004664618 0.000000379 -0.005842254 -0.005076149 -0.000000289 -0.008780223 0.022879975 -0.000000634 -0.021130652 -0.001497850 -0.000004788 0.000240423 -0.000411862 -0.001753903 0.005197129 -0.005658400 0.000000277 0.000239666 -0.000412177 0.001754565 0.000149516 -0.001223150 0.002074236 0.000153565 -0.001231053 -0.002083193 -0.001279215 -0.007147674 -0.000000367 -0.000165693 0.008036028 -0.000000285 0.086292117 0.021399957 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -618.143576794303 -618.143589777901 -0.000012983598 -618.143578686885 0.000011091016 -618.143589814180 -0.000011127295 -618.143590490880 -0.000000676700 -618.143590516940 -0.000000026060 -618.143590517446 -0.000000000506 -618.143590517467 -0.000000000021 -618.143590517490 -0.000000000023 -618.143590517 9 6.155135325847e+02 -2.852586134172e+03 9.155070555657e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214719. IVT= 74064 IEndB= 74064 NGot= 939524096 MDV= 898539498 LenX= 898539498 LenY= 898521101 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= 9045 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 O O O O O O O O O O O O O O O O O O O O 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 -18.787039 -18.787011 -14.204863 -14.040300 -14.033374 -14.013044 -14.011412 -10.027474 -10.021148 -9.986985 -9.974744 -9.895731 -1.094892 -0.946755 -0.936446 -0.885952 -0.849822 -0.814882 -0.765428 -0.685958 -0.642229 -0.590960 -0.583422 -0.539144 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31.535833 41.465907 41.562145 29.116905 29.116976 22.047476 22.045604 22.044580 22.045338 22.045240 15.957694 15.957114 15.956708 15.954172 15.954839 2.462835 1.871661 2.725212 1.980966 1.939722 2.085365 2.024933 1.700972 1.883941 1.784098 1.819780 1.480717 1.619887 1.909598 1.856946 1.574259 1.925723 1.931503 2.264866 1.279341 1.046862 1.500531 1.217966 1.378443 1.397650 2.008830 2.413199 2.351044 1.804222 2.362032 1.773844 2.137174 2.503379 1.868358 2.038381 1.830389 1.844813 2.268102 2.552986 1.362507 1.225660 2.096136 1.663253 2.182187 1.653504 1.732945 1.087524 2.184062 1.902880 1.174981 1.193968 2.046255 1.574120 1.284651 2.127433 1.448906 1.454859 2.073715 2.384284 2.495522 2.281509 1.493184 2.465304 2.018212 2.106655 1.896953 2.294058 2.013481 2.925796 1.912604 3.328326 3.187320 2.027722 2.839632 2.127604 2.393979 2.008338 2.666022 2.119989 2.128649 2.663628 2.381483 2.187957 2.438043 2.216156 2.466990 2.650111 2.538768 2.633595 2.783391 2.458478 3.150045 3.078435 2.647314 2.721886 2.818638 2.860727 2.949417 2.536036 2.708053 2.686896 2.558560 3.465692 2.934545 3.873756 3.817761 3.881897 3.915600 4.874351 5.360793 57.412621 57.400940 57.408903 57.394173 57.381456 80.066580 80.071154 80.071877 80.072936 80.071533 105.851649 105.838981 6.155135325847D+02 PT2406.100S Thu Feb 8 02:21:24 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N N N N N C C C C C H H H H H H H -0.185302 -0.230580 -0.070098 0.022272 0.068256 -0.527066 -0.555573 0.001784 0.242971 0.008936 -0.763006 -0.055833 0.252239 0.247720 0.252236 0.299801 0.299792 0.348889 0.342564 0.00000 -14.01304 -14.01141 -10.02747 -10.02115 -9.98699 -9.97474 -9.89573 -1.09489 -0.94675 -0.93645 -0.88595 -0.84982 -0.81488 -0.76543 -0.68596 -0.64223 -0.59096 -0.58342 -0.53914 -0.51711 -0.48723 -0.47850 -0.46321 -0.46017 -0.44390 -0.41907 -0.41459 -0.37478 -0.37251 -0.34735 -0.34638 -0.29062 -0.28445 -0.25769 -0.24945 -0.23484 -0.23394 -0.22332 -0.21407 -0.12456 -0.06690 -0.04037 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13274 0.85885 0.98838 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0.15941 0.48681 0.18251 0.48732 0.17509 0.48611 0.17185 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N N N N N C C C C C H H H H H H H -0.214819 -0.285175 -0.101780 -0.097110 0.042536 -0.613051 -0.574181 0.070844 0.213743 0.188539 -0.737526 -0.023571 0.251050 0.241478 0.251584 0.377125 0.330684 0.337589 0.342039 0.00000 2.06280409e+00 -5.82579236e-01 -6.80392098e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.2431 -1.4808 -0.1729 5.4510 -69.7984 -61.6919 -70.3669 0.4573 -0.0565 0.1643 -2.5127 5.5939 -3.0812 0.4573 -0.0565 0.1643 136.8818 -37.2757 0.0252 -1.4329 -7.5876 -4.4626 -4.5120 0.1214 -0.7276 0.2383 -1327.1067 -778.8596 -74.6001 12.0624 13.9423 18.4830 -5.6204 21.2069 -8.2741 -409.9296 -274.8010 -172.6082 -2.8130 7.0157 -1.5966 0 -618.1435905 7.126E-9 7.852E-5 -1.8681373,4.1589022,-2.2907649,0.3399797,-0.0420191,0.1221638 C01 [X(C5H7N5O2)] 2.0628041 -0.5825792 -0.0680392 @ -0.000163803 0.000208894 0.000015225 0.000077567 0.000203066 0.000009846 -0.000024452 0.000002695 -0.000031039 -0.000064476 -0.000016201 -0.000010325 0.000022496 -0.000438286 -0.000027529 -0.000047156 -0.000020161 -0.000007320 0.000042420 -0.000014785 0.000002668 0.000007465 0.000022447 0.000000112 0.000004512 0.000023078 0.000032010 0.000085053 -0.000003580 0.000068522 0.000026845 0.000009651 0.000088470 -0.000016897 0.000002820 -0.000024172 0.000001806 -0.000012067 -0.000035167 0.000013487 0.000000121 -0.000031464 -0.000005993 0.000011809 -0.000030459 0.000027348 0.000002554 -0.000023266 0.000011998 0.000019699 0.000008514 0.000002724 0.000004235 -0.000005580 -0.000000943 -0.000005990 0.000000953 162.08579999999995 AuxInfo=1/0/N:11,9,8,10,12,6,7,3,4,5,1,2/E:(11,12)/CRV:2.3,3.3,4.3,5.3,8.2,9.2,11.1,12.1/rA:19O1O1N2N2NNNC3C3C3CC3HHHHHHH/rB:;;;s1s2;;;s5;s3s8;s4s6s8;s9;s3s4s7;s11;s11;s11;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000252210 EM64L-G09RevD.01 8-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C5H7N5O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 162.08579999999995 0 1 AuxInfo=1/0/N:11,9,8,10,12,6,7,3,4,5,1,2/E:(11,12)/CRV:2.3,3.3,4.3,5.3,8.2,9.2,11.1,12.1/rA:19O1O1N2N2NNNC3C3C3CC3HHHHHHH/rB:;;;s1s2;;;s5;s3s8;s4s6s8;s9;s3s4s7;s11;s11;s11;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12995.inp" -scrdir="/scratch/" chk=000252210-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 000252210 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 14 14 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 0 0 0 0 0 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 (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| 0.000442 0.000082 0.021660 0.004172 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.420942e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 703.4219303812 134 316 134 44 44 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.08579999999995 AuxInfo=1/0/N:11,9,8,10,12,6,7,3,4,5,1,2/E:(11,12)/CRV:2.3,3.3,4.3,5.3,8.2,9.2,11.1,12.1/rA:19O1O1N2N2NNNC3C3C3CC3HHHHHHH/rB:;;;s1s2;;;s5;s3s8;s4s6s8;s9;s3s4s7;s11;s11;s11;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.269559 0.000000 4.218067 4.815962 0.000000 4.836269 4.201613 2.453747 0.000000 1.294082 1.318792 3.759008 3.775194 0.000000 4.240303 2.598482 4.169536 2.314141 2.947017 0.000000 6.303199 6.286039 2.329557 2.333587 5.544351 4.647725 0.000000 2.377699 2.382389 2.433633 2.459896 1.444822 2.482230 4.099553 0.000000 2.861966 3.709660 1.357754 2.828147 2.523806 3.754755 3.566513 1.443807 0.000000 3.703469 2.832422 2.810732 1.369766 2.524422 1.360306 3.571418 1.459395 2.481720 0.000000 2.714011 4.387517 2.413157 4.333948 3.069671 5.092131 4.739530 2.619597 1.510100 3.912415 0.000000 4.967961 4.942565 1.384870 1.359692 4.176554 3.547993 1.368058 2.731849 2.344808 2.326075 3.695230 0.000000 2.479064 4.330932 3.168527 4.877198 3.065865 5.363573 5.445691 2.951849 2.173361 4.304522 1.103511 4.366972 0.000000 3.807457 5.444196 2.416711 4.727892 4.133133 5.875937 4.578804 3.482224 2.123120 4.598666 1.100303 3.801302 1.807529 0.000000 2.475909 4.336291 3.166992 4.877880 3.068214 5.367406 5.443131 2.953678 2.173151 4.306790 1.103339 4.365856 1.756202 1.807785 0.000000 3.827271 1.817039 4.766940 3.244837 2.573836 1.027910 5.561623 2.658941 4.080376 2.051736 5.229290 4.371111 5.371678 6.139504 5.376935 0.000000 5.257011 3.559477 4.697672 2.453255 3.964600 1.019142 4.677215 3.382993 4.524629 2.042978 5.941448 3.806945 6.260191 6.639185 6.263594 1.812755 0.000000 7.009496 6.701998 3.262792 2.521525 6.124580 4.731117 1.016988 4.700434 4.402545 3.882588 5.672209 2.068973 6.349678 5.576292 6.347318 5.719344 4.538446 0.000000 6.681292 6.963124 2.481206 3.253254 6.085074 5.550976 1.017195 4.659755 3.833542 4.381948 4.745384 2.060093 5.481280 4.350810 5.477625 6.417517 5.655202 1.776237 0.000000 C5H7N5O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.08579999999995 AuxInfo=1/0/N:11,9,8,10,12,6,7,3,4,5,1,2/E:(11,12)/CRV:2.3,3.3,4.3,5.3,8.2,9.2,11.1,12.1/rA:19O1O1N2N2NNNC3C3C3CC3HHHHHHH/rB:;;;s1s2;;;s5;s3s8;s4s6s8;s9;s3s4s7;s11;s11;s11;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; 1.5062468 0.8035383 0.5256962 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= 3741 NPrTT= 19579 LenC2= 3536 LenP2D= 12603. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 1.58D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 132 132 132 132 132 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -617.792951431708 -617.906210927908 -0.113259496200 -618.026848163547 -0.120637235639 -616.634950810283 1.391897353264 -617.962931192487 -1.327980382204 -618.137637181677 -0.174705989191 -618.138957175457 -0.001319993780 -618.143314568489 -0.004357393032 -618.143494310321 -0.000179741831 -618.143517593350 -0.000023283029 -618.143518818102 -0.000001224752 -618.143586401509 -0.000067583406 -618.143586294543 0.000000106966 -618.143586483154 -0.000000188611 -618.143586487793 -0.000000004639 -618.143586583896 -0.000000096104 -618.143586587441 -0.000000003545 -618.143586587704 -0.000000000263 -618.143586587720 -0.000000000016 -618.143586587724 -0.000000000003 -618.143586588 20 6.155135370291e+02 -2.852586072972e+03 9.155070189741e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42214939. IVT= 74284 IEndB= 74284 NGot= 939524096 MDV= 898539278 LenX= 898539278 LenY= 898520881 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= 9045 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523768 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42146454. 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 6.60D-15 1.67D-09 XBig12= 7.07D+02 2.27D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 6.60D-15 1.67D-09 XBig12= 4.72D+02 7.09D+00. 57 vectors produced by pass 2 Test12= 6.60D-15 1.67D-09 XBig12= 1.59D+00 1.84D-01. 57 vectors produced by pass 3 Test12= 6.60D-15 1.67D-09 XBig12= 2.47D-03 7.10D-03. 49 vectors produced by pass 4 Test12= 6.60D-15 1.67D-09 XBig12= 9.42D-07 1.23D-04. 12 vectors produced by pass 5 Test12= 6.60D-15 1.67D-09 XBig12= 9.22D-11 9.89D-07. 2 vectors produced by pass 6 Test12= 6.60D-15 1.67D-09 XBig12= 8.20D-15 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 291 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 108.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 160.660 1.421 121.644 -0.024 -0.048 44.124 399.398 12.755 294.089 0.005 -0.425 66.265 (Enter /mnt/data/applications/G09/g09/l716.exe) PT609.400S Thu Feb 8 02:24:02 2018 -18.78704 -18.78701 -14.20486 -14.04030 -14.03338 -14.01304 -14.01141 -10.02747 -10.02115 -9.98698 -9.97474 -9.89573 -1.09489 -0.94675 -0.93645 -0.88595 -0.84982 -0.81488 -0.76543 -0.68596 -0.64223 -0.59096 -0.58342 -0.53914 -0.51711 -0.48723 -0.47850 -0.46321 -0.46017 -0.44389 -0.41907 -0.41459 -0.37478 -0.37251 -0.34735 -0.34638 -0.29062 -0.28445 -0.25769 -0.24945 -0.23484 -0.23394 -0.22332 -0.21407 -0.12456 -0.06690 -0.04037 0.04684 0.06801 0.07092 0.07383 0.09513 0.10579 0.12304 0.13383 0.13864 0.15446 0.18247 0.18575 0.18782 0.20333 0.22391 0.23254 0.23587 0.25396 0.26313 0.27023 0.28579 0.31974 0.32283 0.33028 0.33566 0.35091 0.36512 0.36718 0.37611 0.39582 0.41249 0.41263 0.41936 0.47075 0.49096 0.51592 0.52298 0.52574 0.53842 0.54444 0.56122 0.58545 0.62333 0.62767 0.65033 0.68034 0.69202 0.69647 0.72715 0.75035 0.75321 0.77562 0.82684 0.83637 0.84376 0.89011 0.90821 0.92494 0.95380 0.97453 1.00756 1.04433 1.07706 1.09069 1.11917 1.15862 1.18595 1.27778 1.31209 1.36029 1.37490 1.43198 1.49773 1.58693 1.74396 22.31244 22.42625 22.54846 22.62847 22.65952 31.35011 31.43069 31.45919 31.52245 31.53583 41.46590 41.56214 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N N N N N C C C C C H H H H H H H -0.214816 -0.285175 -0.101784 -0.097126 0.042533 -0.613063 -0.574186 0.070826 0.213759 0.188565 -0.737518 -0.023554 0.251045 0.241476 0.251578 0.377131 0.330687 0.337587 0.342036 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O N N N N N C C C C C -0.214816 -0.285175 -0.101784 -0.097126 0.042533 0.094755 0.105437 0.070826 0.213759 0.188565 0.006581 -0.023554 0.00000 2.07671016e+00 -5.35049718e-01 1.39596790e-03 1.60660008e+02 1.42096987e+00 1.21643631e+02 -2.36948303e-02 -4.76662740e-02 4.41236687e+01 -7.3295 -2.9031 -0.0005 -0.0004 -0.0004 11.3553 32.5960 79.9419 190.0652 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 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 32.5494 79.9376 190.0647 201.1494 249.2487 267.4562 275.5405 327.6922 363.7497 367.9670 404.9902 523.3759 532.3696 557.7440 568.0508 573.5471 579.5024 606.3959 652.1138 669.8998 723.6543 757.1296 768.0539 794.3154 914.3283 943.5889 1039.9748 1052.9433 1071.5578 1111.5676 1140.3873 1213.4299 1304.1864 1331.2774 1387.7391 1398.2833 1408.3053 1444.9451 1451.8224 1496.2267 1502.6897 1545.6866 1581.7529 1617.9853 3005.4576 3087.0249 3129.4863 3391.1508 3551.2594 3631.3396 3710.0756 5.9484 7.4773 3.4875 6.8428 1.0936 5.5313 7.3349 3.1206 3.0497 7.6055 6.1388 1.2276 7.3654 1.2496 3.4644 1.5325 5.3010 1.8264 6.7607 6.1728 9.7781 1.3054 10.6006 3.6819 3.4210 2.1552 1.6068 2.1065 3.9457 3.4014 2.7993 6.5616 7.8001 5.5264 3.7856 1.2549 3.6705 1.2991 1.0470 1.9990 2.7214 3.0046 3.1770 1.8786 1.0366 1.0952 1.1021 1.0538 1.0444 1.0967 1.1059 0.0037 0.0282 0.0742 0.1631 0.0400 0.2331 0.3281 0.1974 0.2377 0.6067 0.5932 0.1981 1.2299 0.2290 0.6586 0.2970 1.0489 0.3957 1.6939 1.6321 3.0169 0.4409 3.6844 1.3687 1.6851 1.1306 1.0239 1.3760 2.6694 2.4761 2.1449 5.6923 7.8168 5.7707 4.2953 1.4456 4.2891 1.5981 1.3002 2.6367 3.6206 4.2295 4.6832 2.8975 5.5167 6.1495 6.3592 7.1398 7.7607 8.5208 8.9689 0.1682 0.0708 11.5372 3.2974 0.3894 0.2278 2.7975 12.1814 7.0026 6.5270 0.1927 255.6489 2.0034 9.4958 0.5757 19.9281 1.3361 182.1022 3.7637 20.3586 0.7773 44.3211 5.6013 98.6954 8.7311 5.5236 6.9603 9.4247 26.2196 24.2851 128.4963 242.1449 196.7214 38.2675 19.3765 42.8181 8.0835 85.5668 15.4496 44.2053 129.8256 329.3990 752.5099 389.9697 1.9691 5.5130 15.6626 87.3267 171.0271 88.9797 55.4573 8 8 7 7 7 7 7 6 6 6 6 6 1 1 1 1 1 1 1 0.00 0.00 0.43 0.00 0.00 -0.18 0.00 0.00 -0.08 0.00 0.00 0.02 0.00 0.00 0.07 0.00 0.00 -0.09 0.00 0.00 0.18 0.00 0.00 -0.03 0.00 0.00 -0.11 0.00 0.00 -0.04 0.00 0.00 -0.28 0.00 0.00 0.05 0.17 0.17 -0.18 0.00 0.00 -0.56 -0.17 -0.17 -0.18 0.00 0.00 -0.19 0.00 0.00 -0.05 0.00 0.00 0.27 0.00 0.00 0.18 0.00 0.00 -0.11 0.00 0.00 0.46 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.10 0.00 0.00 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