Gaussian 09 GINC-KIMIK2022 CBGUSER 000194899 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 230.1133999999999 0 1 AuxInfo=1/0/N:13,14,11,12,17,10,9,16,15,8,7,6,5,4,2,3,1/E:(1,2)(3,4)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1,11.2,13.1,14.1,15.1,16.1/rA:22OO1O1O1O1NN2N1C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;s2s3;;s7;s1;s6;s9;s9;s10s11;s10s12;s1s4;s5s15;s7s16;s11;s12;s13;s14;s17;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9179.inp" -scrdir="/scratch/" chk=000194899.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 000194899 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 4 5 6 7 7 9 9 10 10 11 11 12 12 13 14 15 16 17 9 15 6 6 15 16 10 8 17 11 12 13 14 13 18 14 19 20 21 16 17 22 1.3913 1.3904 1.2206 1.2204 1.1933 1.2043 1.4739 1.1234 1.314 1.4093 1.3987 1.4094 1.4049 1.388 1.0904 1.394 1.095 1.0972 1.0975 1.5546 1.4441 1.0979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 2 2 3 1 1 11 6 6 13 9 9 13 9 9 14 10 10 11 10 10 12 1 1 4 5 5 15 7 7 16 1 6 6 6 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 15 3 10 10 11 12 12 13 14 14 13 18 18 14 19 19 11 20 20 12 21 21 4 16 16 15 17 17 16 22 22 124.6645 124.8164 117.5757 117.6078 111.9871 125.1748 122.838 119.2239 119.4666 121.3095 118.4091 119.8898 121.7004 118.2339 121.3213 120.4444 119.4865 119.5584 120.9551 119.7225 119.7098 120.5677 125.1581 105.7139 129.1266 120.0323 127.7539 112.1775 121.8543 119.1663 118.9761 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A32 A33 8 8 7 7 17 17 5 5 -1 -2 180.4125 estimate D2E/DX2|estimate D2E/DX2 180.075 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 15 15 9 9 2 2 3 3 1 1 12 12 1 1 11 11 6 6 14 14 6 6 13 13 9 9 18 18 9 9 19 19 1 1 4 4 5 5 15 15 1 1 1 1 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 9 9 15 15 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 11 12 4 16 13 14 13 14 13 18 13 18 14 19 14 19 11 20 11 20 12 21 12 21 10 20 10 20 10 21 10 21 5 17 5 17 7 22 7 22 179.5065 -0.6035 3.4402 -176.9571 0.0234 179.9643 179.9268 -0.1323 179.7908 -0.515 -0.1022 179.5921 -179.7874 0.4379 0.0912 -179.6836 -179.8161 0.2 0.2441 -179.7398 179.8046 -0.1758 -0.2557 179.7639 -0.0653 179.9184 -179.7538 0.2299 0.0871 -179.9326 179.864 -0.1558 95.2732 -86.7546 -85.1456 92.8266 1.1433 -178.1924 -176.6363 4.0281 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 105 132 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 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 33783 LenC2= 5312 LenP2D= 17952. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 5.26D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00146 0.00713 0.01345 0.01452 0.01569 0.01626 0.01701 0.01990 0.02016 0.02059 0.02085 0.02107 0.02118 0.02121 0.02160 0.04073 0.05036 0.07569 0.09658 0.10250 0.14289 0.15845 0.15998 0.16019 0.16042 0.18931 0.21366 0.22082 0.23386 0.24273 0.24770 0.24996 0.25013 0.25045 0.25488 0.26063 0.26209 0.31742 0.33665 0.33963 0.33987 0.34028 0.34801 0.36218 0.37842 0.40659 0.41432 0.43405 0.44446 0.44857 0.45433 0.46148 0.48735 0.60456 0.63434 0.73778 0.95121 0.96799 1.06994 1.13463 RFO step: Lambda=-2.55267543D-08. 1 2 0.00068262 0.00000030 0.00000019 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.69182 2.67676 2.44058 2.43890 2.33974 2.38582 2.80334 2.21983 2.51455 2.67532 2.67867 2.67051 2.66518 2.65293 2.06608 2.66301 2.05928 2.06474 2.06563 2.92896 2.76076 2.05629 2.18472 2.16841 2.05605 2.05872 1.97340 2.18626 2.12353 2.07510 2.07985 2.12823 2.08944 2.08093 2.11282 2.06655 2.11195 2.10468 2.06981 2.08818 2.12520 2.08883 2.08426 2.11010 2.19129 1.92881 2.16309 2.07296 2.19086 2.01937 2.06984 2.06122 2.15212 3.06324 3.14187 3.14159 -0.00094 -0.00556 3.13558 0.00211 -3.13918 -3.13973 0.00216 3.14018 -0.00091 -0.00051 3.14159 -3.14008 0.00145 0.00050 -3.14116 -3.14122 0.00010 0.00007 3.14138 3.14121 -0.00039 -0.00007 3.14151 0.00022 -3.14109 3.14129 -0.00001 -0.00021 3.14139 3.14145 -0.00013 -3.13818 0.00327 0.00297 -3.13876 0.00019 -3.14146 -3.14125 0.00028 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00005 -0.00001 0.00005 0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00004 0.00006 -0.00001 -0.00002 -0.00003 0.00005 -0.00001 0.00001 0.00000 0.00018 -0.00008 0.00002 0.00004 -0.00004 -0.00006 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00073 0.00070 0.00070 0.00068 0.00000 0.00009 0.00003 0.00012 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00009 -0.00003 0.00003 0.00006 -0.00002 0.00000 -0.00002 -0.00001 0.00002 -0.00001 0.00003 -0.00001 -0.00001 -0.00001 -0.00007 -0.00012 0.00004 0.00001 0.00005 0.00000 -0.00005 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00003 0.00001 -0.00004 0.00003 0.00001 -0.00003 0.00002 0.00000 -0.00003 0.00003 0.00006 -0.00005 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00010 0.00008 0.00004 -0.00018 -0.00142 -0.00150 0.00001 0.00004 -0.00009 -0.00010 -0.00009 -0.00010 -0.00009 -0.00008 -0.00001 0.00001 0.00010 0.00022 0.00000 0.00012 0.00004 0.00001 0.00005 0.00002 -0.00004 -0.00001 -0.00005 -0.00002 -0.00002 0.00001 -0.00003 0.00000 0.00003 -0.00001 -0.00009 -0.00013 0.00015 0.00007 0.00018 0.00010 0.00011 -0.00020 0.00019 -0.00012 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00009 -0.00004 0.00003 0.00006 -0.00001 -0.00001 -0.00002 0.00000 0.00003 -0.00001 0.00003 -0.00001 -0.00001 -0.00001 -0.00004 -0.00011 0.00003 0.00002 0.00006 -0.00001 -0.00006 0.00003 -0.00001 -0.00002 0.00002 0.00002 -0.00003 0.00001 -0.00003 0.00003 0.00000 -0.00004 0.00004 0.00002 -0.00004 0.00002 0.00002 -0.00005 0.00003 0.00002 0.00001 -0.00002 -0.00003 -0.00003 0.00006 0.00001 -0.00010 0.00008 0.00021 -0.00025 -0.00139 -0.00147 -0.00003 -0.00002 -0.00009 -0.00011 -0.00007 -0.00008 -0.00008 -0.00008 -0.00001 -0.00001 0.00009 0.00021 0.00001 0.00013 0.00004 0.00002 0.00006 0.00003 -0.00005 -0.00001 -0.00006 -0.00002 -0.00002 0.00000 -0.00003 0.00000 0.00002 -0.00002 -0.00009 -0.00013 0.00088 0.00078 0.00088 0.00078 0.00011 -0.00011 0.00022 0.00000 2.69180 2.67677 2.44057 2.43889 2.33974 2.38591 2.80330 2.21986 2.51461 2.67531 2.67866 2.67049 2.66518 2.65295 2.06607 2.66304 2.05927 2.06473 2.06561 2.92892 2.76065 2.05632 2.18474 2.16848 2.05604 2.05866 1.97343 2.18625 2.12351 2.07512 2.07987 2.12820 2.08944 2.08090 2.11284 2.06655 2.11191 2.10472 2.06983 2.08814 2.12522 2.08885 2.08421 2.11013 2.19131 1.92881 2.16306 2.07293 2.19083 2.01943 2.06986 2.06113 2.15220 3.06346 3.14161 3.14020 -0.00241 -0.00559 3.13556 0.00202 -3.13929 -3.13979 0.00208 3.14010 -0.00099 -0.00052 3.14158 -3.13998 0.00166 0.00051 -3.14103 -3.14117 0.00011 0.00013 3.14141 3.14117 -0.00039 -0.00013 3.14149 0.00019 -3.14109 3.14127 -0.00001 -0.00018 3.14138 3.14136 -0.00026 -3.13730 0.00405 0.00386 -3.13798 0.00029 -3.14158 -3.14103 0.00028 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000012 0.003334 0.000683 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.093450e-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 1 1 2 3 4 5 6 7 7 9 9 10 10 11 11 12 12 13 14 15 16 17 9 15 6 6 15 16 10 8 17 11 12 13 14 13 18 14 19 20 21 16 17 22 1.4244 1.4165 1.2915 1.2906 1.2381 1.2625 1.4835 1.1747 1.3306 1.4157 1.4175 1.4132 1.4104 1.4039 1.0933 1.4092 1.0897 1.0926 1.0931 1.5499 1.4609 1.0881 -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 = 0.0001|-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 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 9 2 2 3 1 1 11 6 6 13 9 9 13 9 9 14 10 10 11 10 10 12 1 1 4 5 5 15 7 7 16 1 6 6 6 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 15 3 10 10 11 12 12 13 14 14 13 18 18 14 19 19 11 20 20 12 21 21 4 16 16 15 17 17 16 22 22 125.1751 124.2409 117.8031 117.956 113.0676 125.2634 121.669 118.8947 119.1668 121.9385 119.7158 119.2287 121.0555 118.4044 121.0061 120.5895 118.5912 119.6439 121.7649 119.681 119.419 120.9 125.5518 110.5124 123.9358 118.7718 125.5271 115.7011 118.5932 118.0994 123.3074 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A32 8 7 17 5 -1 175.5108 -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 15 15 9 9 2 2 3 3 1 1 12 12 1 1 11 11 6 6 14 14 6 6 13 13 9 9 18 18 9 9 19 19 1 1 4 4 5 5 15 1 1 1 1 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 9 9 15 15 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 11 12 4 16 13 14 13 14 13 18 13 18 14 19 14 19 11 20 11 20 12 21 12 21 10 20 10 20 10 21 10 21 5 17 5 17 7 22 7 179.9999 -0.054 -0.3185 179.6557 0.1211 -179.8618 -179.8931 0.124 179.9191 -0.052 -0.0291 179.9997 -179.913 0.0831 0.0286 -179.9752 -179.9784 0.0055 0.004 179.9879 179.9782 -0.0222 -0.0041 179.9954 0.0123 -179.9713 179.9829 -0.0007 -0.0119 179.9886 179.9919 -0.0076 -179.8044 0.1874 0.1704 -179.8378 0.0107 -179.9926 -179.9804 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 230.1133999999999 AuxInfo=1/0/N:13,14,11,12,17,10,9,16,15,8,7,6,5,4,2,3,1/E:(1,2)(3,4)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1,11.2,13.1,14.1,15.1,16.1/rA:22OO1O1O1O1NN2N1C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;s2s3;;s7;s1;s6;s9;s9;s10s11;s10s12;s1s4;s5s15;s7s16;s11;s12;s13;s14;s17;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.241281 0.000000 6.297533 2.163356 0.000000 2.295265 7.496343 6.882381 0.000000 3.091251 9.180821 9.166753 3.201708 0.000000 5.610389 1.220613 1.220355 6.574587 8.548967 0.000000 4.286762 10.300935 10.435760 4.528164 2.879683 9.753751 0.000000 5.358273 11.324748 11.530630 5.608993 3.648968 10.820195 1.123414 0.000000 1.391329 4.911893 4.912225 2.874600 4.395892 4.226193 5.621530 6.701148 0.000000 4.137308 2.308247 2.308421 5.193805 7.090394 1.473920 8.302240 9.373182 2.752275 0.000000 2.321630 4.117992 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AuxInfo=1/0/N:13,14,11,12,17,10,9,16,15,8,7,6,5,4,2,3,1/E:(1,2)(3,4)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1,11.2,13.1,14.1,15.1,16.1/rA:22OO1O1O1O1NN2N1C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;s2s3;;s7;s1;s6;s9;s9;s10s11;s10s12;s1s4;s5s15;s7s16;s11;s12;s13;s14;s17;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.360794 0.000000 6.417958 2.282411 0.000000 2.361959 7.670695 7.015962 0.000000 3.600642 9.906142 9.636047 2.849935 0.000000 5.683215 1.291501 1.290608 6.685874 9.105969 0.000000 4.009217 10.018047 10.388157 4.845887 2.834897 9.545741 0.000000 5.183097 11.149132 11.560430 5.880202 3.526364 10.706083 1.174685 0.000000 1.424449 5.000847 5.001292 2.961145 4.905401 4.265407 5.395417 6.569708 0.000000 4.200487 2.378219 2.379373 5.299252 7.637090 1.483465 8.088490 9.253956 2.781943 0.000000 2.369303 4.173476 4.800854 4.343457 5.963364 3.776039 5.847645 6.987358 1.415717 2.422132 0.000000 2.523842 4.815375 4.186280 2.896609 5.451597 3.789992 6.500110 7.667429 1.417490 2.437875 2.474001 0.000000 3.677962 2.770336 3.651250 5.354600 7.273271 2.494730 7.248215 8.382700 2.438336 1.413171 1.403868 2.855840 0.000000 3.773858 3.650510 2.777344 4.264449 6.860491 2.495808 7.783023 8.956895 2.428077 1.410354 2.831318 1.409205 2.468776 0.000000 1.416482 7.507502 7.228885 1.238135 2.424873 6.681872 3.775123 4.877468 2.521941 5.216009 3.723733 3.058819 4.942881 4.461130 0.000000 2.438723 8.797063 8.707840 2.465350 1.262521 8.074617 2.401178 3.415235 3.817445 6.592873 4.766590 4.575082 6.110682 5.961577 1.549941 0.000000 2.679888 8.789017 9.073706 3.708993 2.423193 8.260792 1.330642 2.503411 4.074830 6.793563 4.618083 5.171048 6.021691 6.453593 2.549636 1.460932 0.000000 2.532911 4.850208 5.780967 4.811232 5.917518 4.670410 5.289542 6.373216 2.170533 3.425333 1.093322 3.453169 2.179401 3.924276 3.947160 4.663726 4.183524 0.000000 2.810573 5.783117 4.845591 2.218270 5.010072 4.669915 6.521224 7.654449 2.188192 3.430315 3.461916 1.089723 3.945543 2.176300 2.803596 4.347731 5.227490 4.350626 0.000000 4.555122 2.426431 3.974393 6.393329 8.148841 2.693131 7.824683 8.915977 3.441797 2.172156 2.186239 3.948069 1.092615 3.448991 5.890804 6.944385 6.675863 2.543081 5.037791 0.000000 4.692732 3.973682 2.432332 4.742299 7.496665 2.692210 8.681960 9.849755 3.430512 2.167581 3.924014 2.182380 3.448276 1.093083 5.174227 6.715405 7.352408 5.017136 2.525089 4.333628 0.000000 2.311638 7.956692 8.452688 4.011433 3.398143 7.540990 2.078129 3.192490 3.542493 6.109197 3.798291 4.813707 5.190734 5.970550 2.773762 2.250397 1.088143 3.213554 5.094971 5.746599 6.951938 0.000000 1.4714480 0.1671834 0.1501270 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= 169 169 169 170 170 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 33783 LenC2= 5295 LenP2D= 17890. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 5.58D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 170 170 170 170 170 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -884.632677564303 -884.637330276499 -0.004652712196 -884.419522067723 0.217808208776 -882.669443754762 1.750078312961 -882.669426780810 0.000016973952 -882.981267171088 -0.311840390278 -883.854888021756 -0.873620850668 -880.869755830436 2.985132191320 -884.761564794378 -3.891808963942 -884.776563919519 -0.014999125141 -884.714139794578 0.062424124941 -885.077915874337 -0.363776079759 -885.070934227619 0.006981646719 -885.080082479979 -0.009148252360 -885.087808775602 -0.007726295623 -885.087890713759 -0.000081938157 -885.087924762277 -0.000034048518 -885.087927180118 -0.000002417841 -885.087927395921 -0.000000215804 -885.087927436407 -0.000000040485 -885.087927443884 -0.000000007477 -885.087927444564 -0.000000000680 -885.087927444658 -0.000000000094 -885.087927444686 -0.000000000028 -885.087927445 24 8.826653408786e+02 -4.208781362724e+03 1.372406690640e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772929. IVT= 117954 IEndB= 117954 NGot= 939524096 MDV= 806715948 LenX= 806715948 LenY= 806683107 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.52130471e+00 4.25308857e-02 -1.16052699e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 0.010834644 0.012242272 -0.001419001 -0.040543455 0.080887244 -0.033779869 -0.044310648 -0.082727730 0.023032688 -0.010025975 -0.073406169 0.024044136 0.031491823 0.037605549 0.074598285 0.067052337 0.001455314 0.008504948 -0.096910886 -0.037668696 0.008195172 0.112538805 0.042889533 -0.013902927 -0.002709521 0.009971535 -0.003847973 0.013432675 0.000207926 0.001845457 0.001858745 -0.000956978 0.000645489 0.003924248 -0.014020113 0.005824191 -0.014436535 0.009003257 -0.005227659 -0.014065719 -0.006352165 0.000310311 0.023343839 0.061801829 -0.022648232 -0.029429239 -0.037482105 -0.054747108 -0.019549220 -0.010464508 -0.010072771 0.001733646 0.000487677 0.000087719 -0.002629450 0.003661051 -0.001704789 0.000276250 -0.002655681 0.000966197 0.000659322 0.002806460 -0.000898937 0.007464314 0.002714499 0.000194672 0.112538805 0.033726934 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -885.122125580387 -885.122157314256 -0.000031733869 -885.122157359085 -0.000000044829 -885.122157189905 0.000000169180 -885.122157634338 -0.000000444433 -885.122157646606 -0.000000012268 -885.122157646720 -0.000000000114 -885.122157647219 -0.000000000499 -885.122157647239 -0.000000000020 -885.122157647266 -0.000000000027 -885.122157647 10 8.813058709073e+02 -4.177101737229e+03 1.357475638003e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772929. IVT= 117954 IEndB= 117954 NGot= 939524096 MDV= 806715948 LenX= 806715948 LenY= 806683107 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 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 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 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 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 O 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13232 0.85936 0.94478 0.89347 1.02050 1.20603 1.21483 0.22216 0.39080 0.42128 1.13277 0.85882 0.99193 0.93070 1.30720 0.98050 0.99666 0.41636 0.27685 0.31251 1.13277 0.85881 0.99228 0.93074 1.22891 1.01717 1.03791 0.37259 0.29531 0.33362 1.13257 0.85907 0.98443 0.85682 1.29578 1.04627 1.02372 0.39487 0.26656 0.30714 1.13259 0.85908 0.98388 0.86489 1.19148 1.11293 1.04674 0.31493 0.32912 0.33149 1.15966 0.83047 0.89497 0.64537 1.00394 0.94956 0.95517 0.17669 0.14204 0.21674 1.15952 0.83061 0.89771 0.52101 1.03475 0.97859 0.98734 -0.04671 0.27771 0.29219 1.16063 0.82938 0.97313 0.86246 0.93578 0.80554 0.87465 0.13308 0.18097 0.20499 1.17450 0.81398 0.77893 0.31940 0.72768 0.91664 0.87137 -0.06674 -0.01754 0.07735 1.17439 0.81400 0.76881 0.36463 0.77468 0.91606 0.88416 -0.07033 -0.07025 0.06005 1.17435 0.81407 0.75086 0.57160 0.93033 0.87000 0.82631 0.08025 0.16359 0.19239 1.17435 0.81409 0.75275 0.55375 0.91426 0.88203 0.83228 -0.01258 0.16765 0.20058 1.17439 0.81407 0.75723 0.55333 0.92169 0.87503 0.81696 0.08172 0.15182 0.17997 1.17439 0.81401 0.75569 0.58168 0.93668 0.86740 0.80676 0.10450 0.13775 0.16614 1.17469 0.81390 0.81250 0.26729 0.87961 0.78673 0.76028 0.05924 0.10517 0.12801 1.17456 0.81397 0.79023 0.35550 0.87177 0.83229 0.79219 0.09385 0.08906 0.12679 1.17417 0.81440 0.75049 0.43987 0.79392 0.92950 0.94133 0.04657 0.17462 0.22544 0.51013 0.22871 0.50382 0.18265 0.50539 0.20035 0.50483 0.20180 0.49774 0.19848 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 O O O O O N N N C C C C C C C C C H H H H H -0.305528 -0.204297 -0.200113 -0.167231 -0.167114 0.025393 0.067265 0.039363 0.404437 0.383794 -0.373755 -0.279160 -0.326222 -0.345003 0.212582 0.059788 -0.290305 0.261160 0.313537 0.294255 0.293375 0.303780 0.00000 9.90294586e-01 1.25247661e+00 -8.94525243e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5171 3.1835 -2.2737 4.6519 -138.1558 -96.8144 -96.7646 12.8353 -11.4493 1.9318 -27.5776 13.7639 13.8137 12.8353 -11.4493 1.9318 125.8137 42.7134 -19.6530 -12.5272 35.8484 -17.7106 -7.3322 19.2201 -17.9421 11.0220 -8981.3926 -619.3998 -403.9974 132.0468 -323.1796 52.1084 199.0669 -162.1490 202.1910 -1357.0592 -1283.6659 -172.1217 154.6671 -93.1087 37.9305 0 -885.1221576 7.695E-9 1.743E-5 -20.5032382,10.2331112,10.270127,9.5427275,-8.5123044,1.4362207 C01 [X(C9H5N3O5)] 0.9902946 1.2524766 -0.8945252 @ -0.000009431 -0.000022164 -0.000026324 0.000013939 0.000000380 0.000003127 0.000018297 0.000002386 -0.000001874 0.000004415 0.000001600 0.000003931 0.000040263 -0.000032642 0.000018591 -0.000021261 0.000002874 -0.000016837 -0.000014042 -0.000037244 0.000000271 0.000049379 0.000025872 0.000002455 0.000013698 0.000010185 0.000012809 -0.000024586 0.000003249 -0.000005400 0.000017772 0.000004960 0.000006861 0.000016641 -0.000011141 -0.000012857 -0.000017017 -0.000000202 0.000002728 -0.000013779 0.000004844 -0.000000069 0.000002849 0.000000801 0.000002284 -0.000045063 0.000054241 -0.000013243 -0.000029482 -0.000016733 0.000021668 0.000000592 -0.000004672 0.000007112 0.000003071 0.000005249 -0.000002425 -0.000001856 -0.000004891 0.000004416 -0.000000795 0.000006555 -0.000009976 -0.000003603 0.000006495 0.000002752 230.1133999999999 AuxInfo=1/0/N:13,14,11,12,17,10,9,16,15,8,7,6,5,4,2,3,1/E:(1,2)(3,4)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1,11.2,13.1,14.1,15.1,16.1/rA:22OO1O1O1O1NN2N1C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;s2s3;;s7;s1;s6;s9;s9;s10s11;s10s12;s1s4;s5s15;s7s16;s11;s12;s13;s14;s17;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000194899 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C9H5N3O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 230.1133999999999 0 1 AuxInfo=1/0/N:13,14,11,12,17,10,9,16,15,8,7,6,5,4,2,3,1/E:(1,2)(3,4)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1,11.2,13.1,14.1,15.1,16.1/rA:22OO1O1O1O1NN2N1C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;s2s3;;s7;s1;s6;s9;s9;s10s11;s10s12;s1s4;s5s15;s7s16;s11;s12;s13;s14;s17;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27572.inp" -scrdir="/scratch/" chk=000194899-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 000194899 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000099 0.000032 0.021289 0.006457 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.126304e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1053.1980969068 180 428 180 60 60 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 22 22 22 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 0 230.1133999999999 AuxInfo=1/0/N:13,14,11,12,17,10,9,16,15,8,7,6,5,4,2,3,1/E:(1,2)(3,4)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1,11.2,13.1,14.1,15.1,16.1/rA:22OO1O1O1O1NN2N1C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;s2s3;;s7;s1;s6;s9;s9;s10s11;s10s12;s1s4;s5s15;s7s16;s11;s12;s13;s14;s17;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.360794 0.000000 6.417958 2.282411 0.000000 2.361959 7.670695 7.015962 0.000000 3.600642 9.906142 9.636047 2.849934 0.000000 5.683216 1.291501 1.290607 6.685875 9.105970 0.000000 4.009217 10.018046 10.388157 4.845887 2.834897 9.545741 0.000000 5.183096 11.149132 11.560430 5.880201 3.526364 10.706084 1.174684 0.000000 1.424449 5.000847 5.001292 2.961145 4.905401 4.265407 5.395417 6.569707 0.000000 4.200488 2.378218 2.379373 5.299252 7.637090 1.483465 8.088490 9.253956 2.781943 0.000000 2.369303 4.173475 4.800854 4.343457 5.963364 3.776039 5.847645 6.987358 1.415717 2.422132 0.000000 2.523841 4.815375 4.186280 2.896609 5.451597 3.789992 6.500110 7.667428 1.417490 2.437875 2.474001 0.000000 3.677962 2.770336 3.651250 5.354599 7.273270 2.494731 7.248215 8.382700 2.438335 1.413171 1.403868 2.855840 0.000000 3.773858 3.650509 2.777344 4.264449 6.860492 2.495808 7.783023 8.956895 2.428077 1.410353 2.831317 1.409205 2.468775 0.000000 1.416482 7.507502 7.228885 1.238135 2.424873 6.681872 3.775122 4.877468 2.521941 5.216010 3.723734 3.058819 4.942881 4.461131 0.000000 2.438723 8.797063 8.707841 2.465350 1.262520 8.074618 2.401178 3.415235 3.817446 6.592874 4.766590 4.575082 6.110682 5.961577 1.549941 0.000000 2.679887 8.789016 9.073706 3.708993 2.423193 8.260792 1.330642 2.503411 4.074830 6.793563 4.618083 5.171047 6.021690 6.453593 2.549635 1.460933 0.000000 2.532911 4.850208 5.780968 4.811232 5.917518 4.670411 5.289542 6.373215 2.170533 3.425334 1.093323 3.453169 2.179401 3.924277 3.947160 4.663726 4.183523 0.000000 2.810573 5.783116 4.845590 2.218270 5.010072 4.669915 6.521224 7.654449 2.188192 3.430314 3.461915 1.089723 3.945542 2.176300 2.803597 4.347731 5.227489 4.350627 0.000000 4.555122 2.426431 3.974393 6.393329 8.148841 2.693132 7.824683 8.915977 3.441797 2.172156 2.186239 3.948069 1.092616 3.448990 5.890804 6.944386 6.675863 2.543081 5.037791 0.000000 4.692732 3.973682 2.432332 4.742299 7.496664 2.692211 8.681960 9.849755 3.430512 2.167581 3.924014 2.182380 3.448275 1.093083 5.174227 6.715405 7.352407 5.017137 2.525089 4.333627 0.000000 2.311638 7.956692 8.452689 4.011433 3.398142 7.540991 2.078129 3.192490 3.542493 6.109197 3.798292 4.813707 5.190734 5.970551 2.773762 2.250397 1.088142 3.213554 5.094971 5.746600 6.951938 0.000000 C9H5N3O5 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 0 230.1133999999999 AuxInfo=1/0/N:13,14,11,12,17,10,9,16,15,8,7,6,5,4,2,3,1/E:(1,2)(3,4)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1,11.2,13.1,14.1,15.1,16.1/rA:22OO1O1O1O1NN2N1C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;s2s3;;s7;s1;s6;s9;s9;s10s11;s10s12;s1s4;s5s15;s7s16;s11;s12;s13;s14;s17;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.4714482 0.1671834 0.1501270 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 33783 LenC2= 5295 LenP2D= 17890. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 5.58D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 170 170 170 170 170 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -884.615306626950 -884.605199016809 0.010107610142 -884.352459495437 0.252739521371 -881.972579429688 2.379880065749 -881.972605061288 -0.000025631600 -882.844797605826 -0.872192544538 -883.545357408871 -0.700559803046 -875.762178867056 7.783178541815 -884.468163172593 -8.705984305537 -884.623854210594 -0.155691038001 -884.323908528638 0.299945681956 -884.966723029948 -0.642814501309 -885.033575741182 -0.066852711234 -885.093786903673 -0.060211162491 -885.110985535567 -0.017198631894 -885.121602013182 -0.010616477615 -885.122063923060 -0.000461909878 -885.122140895679 -0.000076972619 -885.122152186902 -0.000011291224 -885.122154201014 -0.000002014112 -885.122154526367 -0.000000325353 -885.122154553407 -0.000000027040 -885.122154561485 -0.000000008078 -885.122154562645 -0.000000001160 -885.122154562698 -0.000000000053 -885.122154562718 -0.000000000020 -885.122154563 26 8.813059469809e+02 -4.177101963030e+03 1.357475764580e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773221. IVT= 118246 IEndB= 118246 NGot= 939524096 MDV= 806715656 LenX= 806715656 LenY= 806682815 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= 16290 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135661816. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.04D-14 1.45D-09 XBig12= 8.04D+02 1.59D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.04D-14 1.45D-09 XBig12= 5.92D+02 6.00D+00. 66 vectors produced by pass 2 Test12= 1.04D-14 1.45D-09 XBig12= 2.86D+00 2.33D-01. 66 vectors produced by pass 3 Test12= 1.04D-14 1.45D-09 XBig12= 2.41D-03 5.40D-03. 64 vectors produced by pass 4 Test12= 1.04D-14 1.45D-09 XBig12= 6.16D-07 1.11D-04. 26 vectors produced by pass 5 Test12= 1.04D-14 1.45D-09 XBig12= 1.21D-10 1.35D-06. 2 vectors produced by pass 6 Test12= 1.04D-14 1.45D-09 XBig12= 1.76D-14 1.37D-08. InvSVY: IOpt=1 It= 1 EMax= 1.02D-14 Solved reduced A of dimension 356 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 268.190 12.661 151.563 0.033 -0.100 50.986 515.070 60.467 457.440 0.182 -0.312 73.930 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1040.400S Thu Nov 2 09:07:51 2017 -18.86990 -18.81668 -18.81301 -18.81289 -18.79148 -14.22418 -14.19067 -14.15038 -10.08256 -10.03980 -10.02690 -9.99712 -9.99475 -9.96208 -9.96065 -9.96036 -9.95581 -1.12247 -1.08348 -1.06670 -1.00116 -0.98445 -0.96733 -0.84177 -0.83697 -0.76981 -0.73375 -0.70918 -0.65394 -0.61484 -0.59038 -0.55772 -0.53639 -0.53056 -0.50760 -0.48462 -0.48185 -0.48175 -0.45830 -0.45427 -0.44577 -0.44091 -0.43530 -0.43327 -0.42772 -0.41654 -0.39586 -0.39179 -0.37075 -0.36551 -0.35463 -0.34018 -0.28429 -0.28307 -0.27623 -0.26898 -0.26696 -0.25293 -0.25095 -0.24790 -0.15845 -0.15298 -0.14569 -0.08834 -0.08635 -0.05971 0.00505 0.01595 0.04276 0.05968 0.06377 0.08316 0.09226 0.10967 0.12001 0.12638 0.13434 0.14166 0.14882 0.16216 0.17447 0.19757 0.20308 0.20706 0.21191 0.22406 0.23803 0.24935 0.26697 0.28558 0.29119 0.29351 0.29853 0.30645 0.30878 0.31122 0.32559 0.32837 0.33584 0.33943 0.35658 0.35786 0.36766 0.37176 0.38460 0.39454 0.40837 0.42124 0.42254 0.42825 0.43701 0.44538 0.44908 0.47879 0.49115 0.51356 0.52144 0.52504 0.53831 0.54918 0.56783 0.57383 0.59395 0.61091 0.61865 0.64994 0.66029 0.67634 0.68336 0.69076 0.71373 0.71562 0.73651 0.74509 0.77893 0.79860 0.80107 0.82870 0.85770 0.86666 0.87144 0.87797 0.88671 0.91908 0.92234 0.98148 1.00860 1.01131 1.05727 1.11462 1.16021 1.19890 1.23927 1.27252 1.30212 1.33888 1.36895 1.41554 1.52766 1.62679 1.65617 1.69983 1.73294 22.21410 22.26767 22.47417 22.48146 22.52481 22.54364 22.57150 22.66164 22.72114 31.19522 31.32997 31.45804 41.43353 41.46452 41.49483 41.50774 41.54214 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 O O O O O N N N C C C C C C C C C H H H H H -0.305417 -0.204292 -0.200104 -0.167141 -0.167083 0.025367 0.067278 0.039351 0.404150 0.383752 -0.373776 -0.278790 -0.326191 -0.344916 0.212400 0.059727 -0.290219 0.261159 0.313468 0.294251 0.293328 0.303701 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 17 O O O O O N N N C C C C C C C C C -0.305417 -0.204292 -0.200104 -0.167141 -0.167083 0.025367 0.067278 0.039351 0.404150 0.383752 -0.112617 0.034678 -0.031940 -0.051588 0.212400 0.059727 0.013482 0.00000 -9.35530545e-01 -1.57297954e+00 7.43721852e-03 2.68189599e+02 1.26605304e+01 1.51563006e+02 3.32064356e-02 -1.00216953e-01 5.09863624e+01 -6.8630 -2.6617 -1.2969 -0.0005 -0.0002 0.0003 14.0707 31.2754 46.2953 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 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 13.4684 31.2593 46.2879 62.2264 67.7781 100.2443 131.5145 146.6752 170.2214 222.3081 299.3597 309.5278 351.1379 380.9923 414.0393 427.1898 451.6793 455.4799 501.0764 508.3887 542.0599 617.7496 627.0536 632.7747 662.7464 731.8479 745.4768 761.8823 765.4375 806.6721 840.4259 870.8175 873.4262 985.5708 999.8322 1001.4622 1015.6389 1082.9421 1093.7338 1111.8131 1148.8817 1168.7223 1189.1268 1220.6665 1290.8375 1361.0204 1365.5043 1402.0456 1422.5849 1468.6787 1571.6528 1591.1922 1607.3841 1657.9058 2060.9230 3170.5348 3182.5001 3191.6292 3215.8628 3221.8626 6.6115 10.0458 11.9111 11.1355 7.2584 6.8392 11.5031 9.1808 10.6699 10.8924 7.5275 7.4938 11.3108 9.8841 3.0021 9.0412 8.5814 13.3962 3.5765 7.2758 4.1434 7.2937 9.1957 1.5731 4.6563 4.8740 10.3446 10.3528 7.9278 7.9567 1.2842 7.7462 1.5438 1.3368 3.1087 1.3366 6.1761 9.3550 3.0943 1.2878 2.2872 1.6581 1.8203 6.5960 1.2729 3.2599 8.0842 11.2197 3.9437 2.3552 11.9284 7.2817 7.2437 12.6354 13.1732 1.0897 1.0915 1.0969 1.0954 1.0903 0.0007 0.0058 0.0150 0.0254 0.0196 0.0405 0.1172 0.1164 0.1822 0.3172 0.3975 0.4230 0.8217 0.8453 0.3032 0.9721 1.0315 1.6375 0.5291 1.1080 0.7173 1.6399 2.1303 0.3711 1.2050 1.5381 3.3871 3.5407 2.7367 3.0505 0.5344 3.4609 0.6939 0.7650 1.8310 0.7898 3.7536 6.4641 2.1809 0.9379 1.7787 1.3344 1.5165 5.7906 1.2496 3.5578 8.8812 12.9944 4.7023 2.9932 17.3599 10.8625 11.0268 20.4625 32.9660 6.4537 6.5133 6.5832 6.6747 6.6683 2.7877 5.1926 1.2081 2.1503 0.0537 0.5505 2.7585 4.0150 2.5004 1.6870 1.6610 0.1731 4.0669 0.0878 0.0006 0.8275 6.5088 2.1631 6.5273 1.8869 0.0688 2.7591 4.4653 62.9666 27.0971 7.4409 12.3146 65.1438 5.8632 7.9408 7.5982 122.1955 85.2284 0.6629 6.2649 0.0253 376.0487 278.6211 52.9954 34.2959 223.9754 32.5474 22.6362 330.9797 1.5041 272.7252 63.1410 14.2730 54.4516 66.4940 219.3194 65.0442 53.7785 185.6393 422.3325 1.5691 2.0759 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