Gaussian 09 GINC-KIMIK2028 CBGUSER 000146697 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 205.5574999999999 0 1 AuxInfo=1/0/N:14,12,13,9,8,11,7,10,1,4,6,5,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.2,13.1,14.1/rA:22ClO1O1NNN2C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s3s5;s4;s7;s7;s2s4s5;s1s8;s9;s11s12;s5;s4;s8;s9;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27242.inp" -scrdir="/scratch/" chk=000146697.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000146697 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 16 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 3 4 4 4 5 5 5 7 7 8 8 9 9 11 12 12 13 14 14 14 11 10 6 7 10 15 6 10 14 8 9 11 16 12 17 13 13 18 19 20 21 22 1.7211 1.2332 1.2357 1.3952 1.4129 1.0154 1.4922 1.4122 1.4585 1.3948 1.395 1.3949 1.088 1.3948 1.0799 1.3951 1.3948 1.0862 1.087 1.0942 1.093 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 7 7 10 6 6 10 3 4 4 8 7 7 11 7 7 12 2 2 4 1 1 8 9 9 13 11 11 12 5 5 5 20 20 21 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 10 15 15 10 14 14 5 8 9 9 11 16 16 12 17 17 4 5 5 8 13 13 13 18 18 12 19 19 20 21 22 21 22 22 128.5276 114.134 117.3385 120.8891 118.2245 120.8864 113.6308 120.0577 119.9359 120.0064 119.9973 120.0068 119.9959 119.9972 124.8762 115.1266 123.5417 121.2177 115.2406 120.0101 119.9948 119.995 120.0022 120.0783 119.9195 120.0019 120.8044 119.1937 109.0597 111.5316 109.0559 108.5959 109.9938 108.5932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 10 10 15 15 7 7 15 15 10 14 6 6 14 14 6 6 6 10 10 10 4 4 9 9 4 4 8 8 7 7 16 16 7 7 17 17 1 1 8 8 9 9 18 18 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 7 7 7 7 10 10 10 10 6 6 10 10 10 10 14 14 14 14 14 14 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 8 9 8 9 2 5 2 5 3 3 2 4 2 4 20 21 22 20 21 22 11 16 11 16 12 17 12 17 1 13 1 13 13 18 13 18 12 19 12 19 11 19 11 19 -179.9298 0.0086 0.0543 179.9926 0.0291 179.9978 -179.9546 0.0141 179.9996 -0.0049 -179.9998 0.0307 0.0048 -179.9647 -60.065 -179.9996 60.0717 119.9305 -0.004 -119.9328 179.9336 -0.0448 -0.0047 -179.9831 -179.9289 0.0677 0.0095 -179.9939 -179.9717 -0.0095 0.0067 179.9689 0.0 179.9926 -179.9969 -0.0043 179.9812 -0.0194 0.019 -179.9816 -0.0142 179.9864 179.9931 -0.0063 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 110 132 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= 5460 NPrTT= 27812 LenC2= 4830 LenP2D= 16277. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 6.33D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00917 0.00999 0.01518 0.01521 0.01529 0.01641 0.01756 0.02033 0.02155 0.02155 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.04071 0.07591 0.07763 0.13909 0.14306 0.16000 0.16001 0.16003 0.16073 0.16095 0.16181 0.17106 0.20367 0.22388 0.23317 0.23928 0.24458 0.25000 0.25015 0.25154 0.26817 0.29520 0.34329 0.34386 0.34566 0.35062 0.35139 0.35236 0.35929 0.36871 0.37047 0.40471 0.42278 0.42434 0.44139 0.45216 0.46166 0.46474 0.46654 0.48918 0.51516 0.53796 0.80240 0.87401 RFO step: Lambda=-5.44473037D-06. 1 2 3 0.00182633 0.00000191 0.00000000 0.00000129 0.00000005 0.00000005 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 A34 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 3.45147 2.37863 2.41343 2.68565 2.60530 1.94440 2.63624 2.75871 2.78130 2.68661 2.68333 2.65143 2.06856 2.66554 2.06135 2.65961 2.67163 2.06902 2.06490 2.08507 2.07530 2.08507 2.22612 2.06028 1.99678 2.04312 2.12977 2.11030 1.99551 2.03477 2.15191 2.09651 2.07285 2.11078 2.09956 2.07943 2.09157 2.11219 2.22940 2.09081 1.96298 2.06535 2.07850 2.13934 2.12444 2.07978 2.07896 2.05381 2.10944 2.11994 1.91769 1.87875 1.91770 1.93087 1.88820 1.93087 -3.14151 0.00007 0.00008 -3.14152 -0.00011 -3.14147 3.14148 0.00012 3.14037 -0.00113 -3.14142 -0.00004 0.00007 3.14145 -1.03778 3.14159 1.03776 2.10392 0.00010 -2.10373 3.14159 0.00001 0.00000 -3.14158 -3.14159 0.00000 0.00000 3.14159 -3.14158 0.00000 -0.00001 3.14158 0.00001 -3.14159 -3.14158 0.00001 3.14159 -0.00002 0.00000 3.14158 -0.00001 -3.14159 3.14159 0.00001 -0.00066 -0.00005 0.00032 0.00006 0.00013 0.00019 0.00057 0.00020 -0.00008 0.00005 0.00030 0.00027 0.00025 0.00027 0.00012 0.00038 0.00011 0.00009 0.00018 0.00009 0.00031 0.00009 -0.00005 0.00003 0.00002 0.00002 -0.00009 0.00008 0.00090 -0.00039 0.00042 -0.00003 0.00022 -0.00007 -0.00015 -0.00011 -0.00003 0.00014 0.00047 -0.00017 -0.00030 0.00004 0.00020 -0.00023 0.00010 -0.00004 -0.00006 0.00005 -0.00005 0.00000 0.00003 -0.00027 0.00004 0.00011 -0.00003 0.00011 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00005 0.00005 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00072 0.00036 -0.00007 0.00015 -0.00008 -0.00001 0.00014 -0.00023 -0.00021 0.00011 0.00011 -0.00015 0.00001 -0.00007 0.00000 0.00001 -0.00010 0.00005 -0.00002 0.00002 0.00009 0.00002 -0.00003 0.00005 -0.00002 -0.00023 0.00001 0.00022 0.00074 -0.00041 0.00041 0.00000 -0.00011 0.00008 0.00003 -0.00010 -0.00052 0.00061 0.00015 -0.00034 0.00019 -0.00016 -0.00006 0.00022 0.00019 -0.00010 -0.00009 -0.00021 0.00004 0.00017 0.00001 -0.00015 0.00001 0.00015 -0.00016 0.00015 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00009 0.00009 -0.00001 0.00001 -0.00001 0.00001 0.00009 0.00000 -0.00010 0.00009 -0.00001 -0.00010 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00327 -0.00064 0.00005 -0.00030 0.00043 0.00036 0.00181 0.00040 0.00010 -0.00018 0.00029 0.00070 0.00062 0.00057 0.00032 0.00071 0.00029 0.00012 0.00048 0.00018 0.00069 0.00018 -0.00045 0.00007 0.00038 0.00034 -0.00049 0.00015 0.00088 -0.00057 0.00063 -0.00007 0.00102 -0.00032 -0.00071 -0.00032 0.00064 -0.00033 0.00123 0.00003 -0.00126 0.00046 0.00087 -0.00133 0.00010 0.00000 -0.00009 0.00059 -0.00030 -0.00029 0.00018 -0.00100 0.00017 0.00026 0.00013 0.00026 -0.00002 0.00000 -0.00003 -0.00002 0.00026 -0.00036 0.00027 -0.00035 0.00172 0.00161 -0.00034 0.00022 -0.00024 0.00033 -0.00011 0.00007 0.00026 -0.00022 -0.00004 0.00015 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00255 -0.00028 -0.00002 -0.00016 0.00035 0.00036 0.00195 0.00016 -0.00011 -0.00007 0.00040 0.00055 0.00063 0.00050 0.00031 0.00072 0.00020 0.00017 0.00047 0.00020 0.00078 0.00020 -0.00048 0.00012 0.00035 0.00011 -0.00048 0.00037 0.00162 -0.00098 0.00105 -0.00007 0.00091 -0.00024 -0.00067 -0.00041 0.00013 0.00029 0.00139 -0.00031 -0.00107 0.00029 0.00081 -0.00110 0.00029 -0.00010 -0.00019 0.00038 -0.00026 -0.00012 0.00019 -0.00115 0.00018 0.00042 -0.00003 0.00041 -0.00002 0.00000 -0.00003 -0.00002 0.00027 -0.00037 0.00029 -0.00036 0.00181 0.00170 -0.00035 0.00023 -0.00025 0.00034 -0.00002 0.00006 0.00016 -0.00014 -0.00005 0.00005 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 3.44892 2.37834 2.41341 2.68549 2.60565 1.94476 2.63819 2.75888 2.78119 2.68654 2.68373 2.65198 2.06920 2.66603 2.06167 2.66033 2.67183 2.06919 2.06537 2.08527 2.07608 2.08527 2.22564 2.06041 1.99714 2.04322 2.12929 2.11067 1.99713 2.03379 2.15296 2.09644 2.07376 2.11054 2.09888 2.07901 2.09170 2.11248 2.23078 2.09049 1.96191 2.06564 2.07931 2.13824 2.12473 2.07968 2.07877 2.05419 2.10918 2.11981 1.91788 1.87760 1.91788 1.93128 1.88816 1.93128 -3.14153 0.00007 0.00005 -3.14154 0.00016 3.14134 -3.14142 -0.00024 -3.14101 0.00057 3.14141 0.00019 -0.00017 -3.14139 -1.03780 -3.14154 1.03792 2.10378 0.00004 -2.10369 -3.14158 0.00001 0.00001 -3.14159 3.14158 -0.00001 0.00000 3.14159 3.14159 -0.00001 0.00000 3.14159 0.00000 3.14159 -3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 0.00000 -3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000905 0.000185 0.006136 0.001827 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.567476e-06 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 2 3 4 4 4 5 5 5 7 7 8 8 9 9 11 12 12 13 14 14 14 11 10 6 7 10 15 6 10 14 8 9 11 16 12 17 13 13 18 19 20 21 22 1.8264 1.2587 1.2771 1.4212 1.3787 1.0289 1.395 1.4598 1.4718 1.4217 1.42 1.4031 1.0946 1.4105 1.0908 1.4074 1.4138 1.0949 1.0927 1.1034 1.0982 1.1034 -DE/DX = -0.0007|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0006|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 7 7 10 6 6 10 3 4 4 8 7 7 11 7 7 12 2 2 4 1 1 8 9 9 13 11 11 12 5 5 5 20 20 21 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 10 15 15 10 14 14 5 8 9 9 11 16 16 12 17 17 4 5 5 8 13 13 13 18 18 12 19 19 20 21 22 21 22 22 127.5474 118.0455 114.4071 117.0619 122.0267 120.9113 114.3346 116.5837 123.2953 120.121 118.7656 120.9387 120.2957 119.1423 119.8381 121.0196 127.7351 119.7945 112.4705 118.3356 119.0892 122.5752 121.7215 119.1628 119.1157 117.6744 120.8622 121.4634 109.8753 107.6446 109.8762 110.6306 108.1856 110.6306 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0009|-DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 10 10 15 15 7 7 15 15 10 14 6 6 14 14 6 6 6 10 10 10 4 4 9 9 4 4 8 8 7 7 16 16 7 7 17 17 1 1 8 8 9 9 18 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 7 7 7 7 10 10 10 10 6 6 10 10 10 10 14 14 14 14 14 14 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 8 9 8 9 2 5 2 5 3 3 2 4 2 4 20 21 22 20 21 22 11 16 11 16 12 17 12 17 1 13 1 13 13 18 13 18 12 19 12 19 11 19 11 -179.9955 0.0041 0.0044 -179.9959 -0.0064 180.0068 -180.0064 0.0069 -180.0701 -0.0645 180.0097 -0.0024 0.0041 -180.008 -59.4603 -180.0004 59.4591 120.5455 0.0055 -120.535 -180.0004 0.0006 -0.0001 -179.9991 180.0001 0.0001 -0.0002 179.9997 180.0006 0.0002 -0.0004 179.9992 0.0005 180.0003 -179.9995 0.0004 179.9996 -0.0009 0.0 -180.0005 -0.0004 -179.9998 179.9998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 205.5574999999999 AuxInfo=1/0/N:14,12,13,9,8,11,7,10,1,4,6,5,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.2,13.1,14.1/rA:22ClO1O1NNN2C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s3s5;s4;s7;s7;s2s4s5;s1s8;s9;s11s12;s5;s4;s8;s9;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.948226 0.000000 8.506188 4.593069 0.000000 5.118272 2.333003 4.009514 0.000000 7.464374 2.306592 2.287350 2.385852 0.000000 7.349616 3.659376 1.235741 2.780733 1.492193 0.000000 4.000274 2.964071 5.385301 1.395153 3.732212 4.150748 0.000000 2.703652 4.345326 6.044153 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1.00991 1.08786 0.92387 1.79441 1.79219 1.80240 0.22746 0.22762 0.22757 0.82337 0.79540 0.91676 0.76021 0.71264 0.96311 1.13247 0.85922 0.97243 0.84603 1.30723 1.04720 1.04932 0.43710 0.20810 0.38646 1.13269 0.85887 0.99321 0.91930 1.02877 1.30901 0.97547 0.19782 0.41473 0.35078 1.15906 0.83119 0.81867 0.74400 0.96497 0.99939 1.18015 0.12809 0.18479 0.47782 1.15945 0.83071 0.84653 0.73463 0.96974 0.91744 1.11533 0.11996 0.07533 0.42923 1.16058 0.82951 0.96971 0.86144 1.02562 0.86044 0.77345 0.06800 0.14907 0.23169 1.17433 0.81407 0.77004 0.24431 0.82667 0.96503 0.81572 -0.10025 -0.21389 0.19231 1.17425 0.81407 0.74311 0.52973 0.90813 0.93490 0.82232 0.06635 0.18967 0.24529 1.17428 0.81408 0.75124 0.53312 0.94828 0.93544 0.77420 0.04801 0.13423 0.23582 1.17441 0.81443 0.79436 0.10399 0.85004 0.87042 0.79920 0.06115 0.06206 0.14610 1.17436 0.81399 0.75397 0.59443 0.89023 0.87646 0.83649 -0.03674 -0.03303 0.24983 1.17439 0.81408 0.75700 0.52209 0.92873 0.94478 0.74754 -0.03341 0.11630 0.24100 1.17433 0.81409 0.75190 0.50466 0.95291 0.90025 0.78645 0.17923 -0.06514 0.23125 1.17417 0.81439 0.73463 0.69702 0.82618 0.92672 0.96931 0.09571 0.18953 0.20878 0.49260 0.17493 0.51506 0.23229 0.51111 0.17796 0.51905 0.24238 0.51588 0.22916 0.50958 0.23327 0.50308 0.21171 0.50956 0.23331 1.1282 -0.8834 -0.0010 1.4329 -86.2840 -90.6446 -89.0536 -1.0546 -0.0048 -0.0027 2.3767 -1.9839 -0.3928 -1.0546 -0.0048 -0.0027 95.5705 -39.3822 0.0357 3.9540 -81.3784 -0.0377 41.1168 -8.8576 0.0186 -0.0098 -4721.1120 -997.4237 -95.3893 93.0150 -0.1507 195.6376 0.0355 -0.1395 0.0671 -1011.1833 -809.5830 -189.1124 0.0528 -0.0520 62.8788 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 205.5574999999999 AuxInfo=1/0/N:14,12,13,9,8,11,7,10,1,4,6,5,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.2,13.1,14.1/rA:22ClO1O1NNN2C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s3s5;s4;s7;s7;s2s4s5;s1s8;s9;s11s12;s5;s4;s8;s9;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.121682 0.000000 8.305934 4.597356 0.000000 5.193542 2.368373 3.898243 0.000000 7.480694 2.354065 2.246219 2.360164 0.000000 7.186377 3.584512 1.277132 2.621654 1.395037 0.000000 4.107472 3.017967 5.289635 1.421183 3.739631 4.013842 0.000000 2.781572 4.413043 5.854734 2.418537 4.742464 4.638502 1.421692 0.000000 4.635871 2.943939 6.349049 2.500328 4.475576 5.084071 1.419958 2.462441 0.000000 6.520726 1.258714 3.571321 1.378667 1.459848 2.435231 2.511692 3.739878 3.042305 0.000000 1.826441 5.390241 7.257556 3.704451 6.062134 6.036616 2.430983 1.403076 2.809466 4.932857 0.000000 4.101935 4.306063 7.662650 3.767064 5.869054 6.387416 2.440627 2.820310 1.410541 4.447704 2.414081 0.000000 2.795733 5.386568 8.084281 4.265146 6.571041 6.818396 2.845627 2.464913 2.466860 5.255666 1.407406 1.413767 0.000000 8.912880 2.846476 2.703124 3.736090 1.471798 2.507991 5.038007 6.151001 5.536265 2.550464 7.427702 6.946400 7.805998 0.000000 5.174358 3.218809 3.303314 1.028932 2.397477 2.071675 2.110338 2.567007 3.405177 2.032675 3.965187 4.550825 4.802876 3.868981 0.000000 2.898880 4.925248 5.407991 2.641407 4.721372 4.295957 2.195364 1.094636 3.459825 4.018143 2.171732 3.914857 3.449978 6.187041 2.339094 0.000000 5.726667 2.233198 6.301257 2.753488 4.213603 5.093291 2.178876 3.449119 1.090821 2.762249 3.900280 2.182967 3.456186 5.033897 3.770364 4.361289 0.000000 4.964231 4.739482 8.513820 4.659754 6.585504 7.250357 3.430729 3.915188 2.166449 5.129807 3.407900 1.094878 2.168833 7.521794 5.520519 5.009729 2.506292 0.000000 2.930736 6.403439 9.164428 5.357494 7.661662 7.902028 3.938297 3.451446 3.460435 6.334624 2.180038 2.192119 1.092700 8.883458 5.873575 4.345519 4.365056 2.516966 0.000000 9.443427 3.606049 2.699378 4.355873 2.118445 2.814154 5.674980 6.720614 6.224770 3.272635 8.017119 7.623393 8.445858 1.103369 4.376441 6.681626 5.748148 8.211180 9.522842 0.000000 9.083391 2.336309 3.770323 3.918351 2.086169 3.382894 5.038879 6.302775 5.250046 2.562905 7.469831 6.632792 7.648730 1.098203 4.315450 6.523821 4.562764 7.066237 8.692981 1.810347 0.000000 9.443284 3.605909 2.698506 4.355774 2.118456 2.814160 5.674819 6.720476 6.224552 3.272582 8.016947 7.623156 8.445643 1.103370 4.376384 6.681542 5.747916 8.210917 9.522613 1.787388 1.810346 0.000000 1.2760541 0.2598176 0.2161625 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= 156 156 156 156 156 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 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= 5460 NPrTT= 27812 LenC2= 4814 LenP2D= 16186. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 7.43D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 157 157 157 157 157 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1083.11743493136 -1082.40339513505 0.714039796315 -1082.83097947327 -0.427584338224 -1080.99427341193 1.836706061339 -1083.38729568781 -2.393022275875 -1083.35130483461 0.035990853198 -1083.45903959919 -0.107734764577 -1083.48802672004 -0.028987120850 -1083.48995482102 -0.001928100983 -1083.49075332086 -0.000798499838 -1083.49079171962 -0.000038398759 -1083.49079452251 -0.000002802894 -1083.49077302072 0.000021501794 -1083.49077272270 0.000000298016 -1083.49077304277 -0.000000320070 -1083.49077314424 -0.000000101463 -1083.49077323937 -0.000000095131 -1083.49077324628 -0.000000006910 -1083.49077324670 -0.000000000420 -1083.49077324668 0.000000000014 -1083.49077324671 -0.000000000029 -1083.49077325 21 1.080096299926e+03 -4.380331097134e+03 1.301263456522e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884445. IVT= 101250 IEndB= 101250 NGot= 939524096 MDV= 847885632 LenX= 847885632 LenY= 847858295 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.43861724e-01 -3.47561408e-01 -4.05664255e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 8 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.029188727 0.034026377 -0.000024988 0.003470819 -0.039988141 0.000000961 0.028198152 0.006916071 -0.000015474 0.028305715 0.009620277 0.000048463 0.014751774 0.023052718 0.000009258 -0.040315447 -0.024432071 0.000009103 0.009703267 -0.019552881 -0.000077432 0.000536653 0.017770839 0.000009211 -0.011424064 -0.027554832 0.000035662 -0.031136736 0.037480272 -0.000018420 0.023660908 -0.025483251 0.000003325 -0.000930774 0.002839156 0.000011526 -0.019501871 -0.006092355 0.000001755 0.002163208 -0.002473143 0.000040091 0.009970936 0.007361459 0.000010044 0.001052679 0.005935245 0.000002181 0.012042222 0.001931763 -0.000004763 -0.001744414 -0.005048124 -0.000000141 -0.006056359 0.001624557 -0.000003486 0.006634026 0.002139400 -0.003293550 -0.006814759 -0.002197550 0.000001986 0.006622792 0.002124216 0.003254689 0.040315447 0.014877344 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1083.50848745736 -1083.50859496154 -0.000107504176 -1083.50849288530 0.000102076240 -1083.50860664505 -0.000113759752 -1083.50861428938 -0.000007644329 -1083.50871788294 -0.000103593561 -1083.50871709438 0.000000788559 -1083.50871805629 -0.000000961908 -1083.50871807123 -0.000000014937 -1083.50871815213 -0.000000080903 -1083.50871816863 -0.000000016499 -1083.50871816887 -0.000000000238 -1083.50871816888 -0.000000000006 -1083.50871816888 -0.000000000001 -1083.50871817 14 1.079438455455e+03 -4.363821842865e+03 1.293297148035e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884445. IVT= 101250 IEndB= 101250 NGot= 939524096 MDV= 847885632 LenX= 847885632 LenY= 847858295 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.710443 -18.816846 -18.778826 -14.146166 -14.104997 -14.069990 -10.070425 -9.983116 -9.980443 -9.953664 -9.935384 -9.929511 -9.927945 -9.921152 -9.189432 -7.015249 -7.001439 -7.001103 -1.081784 -1.005236 -0.913603 -0.888683 -0.818243 -0.769649 -0.719037 -0.704629 -0.683680 -0.647921 -0.589657 -0.582642 -0.531025 -0.515438 -0.489537 -0.472232 -0.469402 -0.455783 -0.432186 -0.410446 -0.409013 -0.405249 -0.394297 -0.389306 -0.381764 -0.365795 -0.364717 -0.348972 -0.334996 -0.317973 -0.283724 -0.276696 -0.271110 -0.258760 -0.236876 -0.221397 -0.219603 -0.137120 -0.065508 -0.058652 -0.025294 -0.013019 0.051329 0.061839 0.082933 0.082998 0.091713 0.103045 0.115881 0.125860 0.137184 0.146829 0.149709 0.163531 0.181312 0.191504 0.193386 0.203129 0.208796 0.245278 0.251190 0.252665 0.260269 0.271381 0.288482 0.290916 0.300146 0.314494 0.314830 0.339472 0.342511 0.346746 0.360293 0.366351 0.379639 0.383662 0.397663 0.403879 0.406923 0.427126 0.440875 0.448266 0.462403 0.465922 0.486013 0.492655 0.533213 0.555163 0.564564 0.583434 0.590629 0.595856 0.607556 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7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74383 1.22402 0.97463 1.01035 1.08835 0.93024 1.79494 1.79003 1.80251 0.22788 0.22827 0.22788 0.82431 0.76162 0.91436 0.81287 0.72150 0.98173 1.13253 0.85917 0.97528 0.85731 1.30411 1.02459 1.05083 0.44476 0.21607 0.39191 1.13274 0.85885 0.99262 0.93153 1.02367 1.28817 0.97940 0.23957 0.42111 0.36494 1.15907 0.83117 0.82046 0.74636 0.96482 1.00850 1.16728 0.12697 0.18644 0.46707 1.15942 0.83074 0.84812 0.71818 0.97618 0.91963 1.11607 0.15728 0.02687 0.41528 1.16039 0.82973 0.95089 0.84530 1.05485 0.86989 0.78889 0.10813 0.11061 0.24422 1.17440 0.81412 0.76785 0.29418 0.80592 0.95336 0.80975 -0.09418 -0.23699 0.20217 1.17430 0.81408 0.74533 0.55163 0.90140 0.93098 0.80911 0.06884 0.18441 0.24517 1.17434 0.81412 0.75108 0.55218 0.93608 0.92218 0.77213 0.06044 0.13627 0.23699 1.17446 0.81441 0.79547 0.11706 0.83773 0.86843 0.79362 0.07082 0.05178 0.15199 1.17451 0.81397 0.75273 0.62981 0.87500 0.83195 0.82352 -0.05377 -0.05034 0.24749 1.17442 0.81412 0.75741 0.53113 0.91700 0.93878 0.74594 -0.04169 0.10687 0.24280 1.17437 0.81413 0.75275 0.52808 0.95085 0.88921 0.78054 0.17115 -0.04101 0.23276 1.17421 0.81440 0.73521 0.70319 0.81128 0.92543 0.96693 0.08898 0.19105 0.21178 0.47832 0.16743 0.51041 0.23026 0.50615 0.19030 0.51423 0.25000 0.51095 0.22855 0.50493 0.23503 0.50136 0.22053 0.50493 0.23501 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 Cl O O N N N C C C C C C C C H H H H H H H H -0.059308 -0.256561 -0.232611 -0.478153 -0.167767 0.037103 0.509417 -0.425254 -0.355804 0.324250 -0.044881 -0.186766 -0.252835 -0.622454 0.354254 0.259330 0.303550 0.235773 0.260496 0.260038 0.278116 0.260066 0.00000 2.40545965e-01 -6.54943228e-01 -5.63591675e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6114 -1.6647 -0.0014 1.7734 -86.8262 -93.6275 -89.5292 -0.8322 -0.0086 -0.0036 3.1681 -3.6332 0.4651 -0.8322 -0.0086 -0.0036 95.5767 -44.1416 0.0298 -0.8995 -92.1104 -0.0241 41.9259 -9.4733 0.0103 -0.0042 -4639.0457 -1082.9662 -96.2752 125.4584 0.0360 215.2025 -0.1003 0.2424 -0.0814 -1051.7469 -810.5248 -202.1640 -0.0750 0.0656 70.0075 0 -1083.5087182 5.14E-9 2.733E-4 2.3554156,-2.7012324,0.3458168,-0.6187541,-0.0063603,-0.0026805 C01 [X(C8H8Cl1N3O2)] 0.240546 -0.6549432 -0.0005636 @ 0.000443546 -0.000483978 0.000000113 0.000270911 0.000040898 -0.000007766 0.000134958 0.000472774 -0.000044394 0.000040063 0.000487006 -0.000004382 -0.000242222 -0.000643362 -0.000030000 0.000248834 0.000095370 0.000063460 0.000257095 -0.000157639 -0.000003245 0.000255424 -0.000383249 -0.000000432 -0.000086908 -0.000295841 0.000000131 -0.000549409 -0.000488058 0.000004219 -0.000789617 0.001103288 0.000000191 -0.000144985 0.000130079 -0.000000081 0.000115302 -0.000364666 0.000000920 0.000126079 0.000315345 0.000023510 0.000056119 0.000179675 -0.000001259 0.000049799 0.000246889 0.000000223 0.000141531 -0.000043047 0.000000104 -0.000039983 -0.000077823 -0.000000100 -0.000186210 -0.000001028 -0.000000307 0.000075010 0.000063897 -0.000043760 -0.000252151 -0.000254347 -0.000000135 0.000076815 0.000057816 0.000042991 205.5574999999999 AuxInfo=1/0/N:14,12,13,9,8,11,7,10,1,4,6,5,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.2,13.1,14.1/rA:22ClO1O1NNN2C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s3s5;s4;s7;s7;s2s4s5;s1s8;s9;s11s12;s5;s4;s8;s9;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2109 CBGUSER 000146697 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C8H8ClN3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 205.5574999999999 0 1 AuxInfo=1/0/N:14,12,13,9,8,11,7,10,1,4,6,5,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.2,13.1,14.1/rA:22ClO1O1NNN2C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s3s5;s4;s7;s7;s2s4s5;s1s8;s9;s11s12;s5;s4;s8;s9;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3693.inp" -scrdir="/scratch/" chk=000146697-Freq.chk nprocshared=8 mem=21GB #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 000146697 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 16 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.001212 0.000289 0.009959 0.003283 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.838960e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 907.5775278473 164 380 164 55 55 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 0 205.5574999999999 AuxInfo=1/0/N:14,12,13,9,8,11,7,10,1,4,6,5,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.2,13.1,14.1/rA:22ClO1O1NNN2C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s3s5;s4;s7;s7;s2s4s5;s1s8;s9;s11s12;s5;s4;s8;s9;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.121682 0.000000 8.305935 4.597356 0.000000 5.193542 2.368373 3.898244 0.000000 7.480694 2.354065 2.246219 2.360165 0.000000 7.186378 3.584512 1.277132 2.621654 1.395037 0.000000 4.107472 3.017967 5.289636 1.421184 3.739631 4.013843 0.000000 2.781572 4.413043 5.854735 2.418537 4.742464 4.638503 1.421692 0.000000 4.635870 2.943938 6.349049 2.500328 4.475576 5.084071 1.419957 2.462440 0.000000 6.520726 1.258714 3.571321 1.378668 1.459849 2.435232 2.511692 3.739878 3.042305 0.000000 1.826441 5.390241 7.257556 3.704451 6.062134 6.036616 2.430983 1.403076 2.809466 4.932857 0.000000 4.101934 4.306064 7.662651 3.767064 5.869055 6.387416 2.440627 2.820310 1.410541 4.447704 2.414080 0.000000 2.795734 5.386567 8.084281 4.265146 6.571041 6.818396 2.845626 2.464913 2.466860 5.255666 1.407407 1.413766 0.000000 8.912880 2.846476 2.703124 3.736090 1.471798 2.507991 5.038007 6.151001 5.536265 2.550464 7.427702 6.946401 7.805998 0.000000 5.174358 3.218808 3.303314 1.028931 2.397476 2.071675 2.110338 2.567008 3.405176 2.032675 3.965187 4.550825 4.802876 3.868980 0.000000 2.898880 4.925248 5.407992 2.641407 4.721372 4.295958 2.195364 1.094636 3.459824 4.018143 2.171731 3.914856 3.449977 6.187041 2.339095 0.000000 5.726667 2.233198 6.301258 2.753488 4.213603 5.093292 2.178877 3.449120 1.090822 2.762249 3.900281 2.182968 3.456186 5.033897 3.770364 4.361289 0.000000 4.964231 4.739482 8.513821 4.659754 6.585505 7.250358 3.430728 3.915188 2.166450 5.129806 3.407901 1.094879 2.168833 7.521794 5.520519 5.009729 2.506291 0.000000 2.930736 6.403439 9.164429 5.357494 7.661662 7.902029 3.938297 3.451446 3.460435 6.334624 2.180038 2.192118 1.092700 8.883458 5.873575 4.345518 4.365056 2.516966 0.000000 9.443428 3.606049 2.699378 4.355874 2.118445 2.814154 5.674981 6.720614 6.224770 3.272635 8.017119 7.623394 8.445859 1.103370 4.376441 6.681627 5.748149 8.211180 9.522842 0.000000 9.083392 2.336310 3.770323 3.918352 2.086169 3.382894 5.038879 6.302775 5.250046 2.562905 7.469831 6.632792 7.648730 1.098203 4.315449 6.523822 4.562764 7.066237 8.692981 1.810347 0.000000 9.443284 3.605908 2.698506 4.355774 2.118456 2.814160 5.674820 6.720476 6.224552 3.272582 8.016947 7.623156 8.445642 1.103370 4.376384 6.681543 5.747916 8.210916 9.522613 1.787389 1.810346 0.000000 C8H8ClN3O2 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 0 205.5574999999999 AuxInfo=1/0/N:14,12,13,9,8,11,7,10,1,4,6,5,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.2,13.1,14.1/rA:22ClO1O1NNN2C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s3s5;s4;s7;s7;s2s4s5;s1s8;s9;s11s12;s5;s4;s8;s9;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.2760542 0.2598176 0.2161625 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= 5460 NPrTT= 27812 LenC2= 4814 LenP2D= 16186. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 7.43D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 157 157 157 157 157 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1083.14840033327 -1083.18060487720 -0.032204543924 -1083.21846636045 -0.037861483253 -1082.57761942221 0.640846938235 -1083.46734824354 -0.889728821322 -1083.48427306250 -0.016924818966 -1083.50260093272 -0.018327870220 -1083.50805187231 -0.005450939592 -1083.50868983906 -0.000637966744 -1083.50870668044 -0.000016841381 -1083.50873359353 -0.000026913086 -1083.50873078717 0.000002806355 -1083.50873392249 -0.000003135325 -1083.50873389520 0.000000027298 -1083.50873399739 -0.000000102194 -1083.50873400865 -0.000000011259 -1083.50873400964 -0.000000000985 -1083.50873400969 -0.000000000058 -1083.50873400970 -0.000000000008 -1083.50873401 19 1.079438026193e+03 -4.363820608363e+03 1.293296320314e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93885041. IVT= 101846 IEndB= 101846 NGot= 2818572288 MDV= 2726933228 LenX= 2726933228 LenY= 2726905891 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= 13530 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= 2818571900 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93789941. 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= 13530 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= 8.69D-15 1.45D-09 XBig12= 4.50D+02 1.24D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.69D-15 1.45D-09 XBig12= 2.68D+02 4.71D+00. 66 vectors produced by pass 2 Test12= 8.69D-15 1.45D-09 XBig12= 9.22D-01 1.46D-01. 66 vectors produced by pass 3 Test12= 8.69D-15 1.45D-09 XBig12= 1.11D-03 3.74D-03. 59 vectors produced by pass 4 Test12= 8.69D-15 1.45D-09 XBig12= 1.97D-07 5.04D-05. 13 vectors produced by pass 5 Test12= 8.69D-15 1.45D-09 XBig12= 1.44D-11 3.85D-07. 2 vectors produced by pass 6 Test12= 8.69D-15 1.45D-09 XBig12= 2.53D-15 7.44D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 338 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 206.701 -3.747 143.371 0.012 0.013 52.509 348.674 -14.476 349.145 0.002 0.058 77.419 (Enter /mnt/data/applications/G09/g09/l716.exe) PT645.500S 2017-07-20T15:59:05.000+02:00 -100.71047 -18.81685 -18.77883 -14.14617 -14.10500 -14.06999 -10.07043 -9.98313 -9.98046 -9.95367 -9.93539 -9.92953 -9.92796 -9.92117 -9.18946 -7.01527 -7.00147 -7.00113 -1.08179 -1.00524 -0.91361 -0.88869 -0.81826 -0.76966 -0.71904 -0.70463 -0.68369 -0.64792 -0.58966 -0.58265 -0.53103 -0.51544 -0.48954 -0.47224 -0.46941 -0.45579 -0.43219 -0.41045 -0.40902 -0.40525 -0.39430 -0.38931 -0.38177 -0.36580 -0.36473 -0.34898 -0.33500 -0.31798 -0.28373 -0.27670 -0.27112 -0.25877 -0.23688 -0.22140 -0.21960 -0.13712 -0.06551 -0.05866 -0.02531 -0.01302 0.05133 0.06183 0.08293 0.08299 0.09169 0.10303 0.11587 0.12586 0.13718 0.14682 0.14970 0.16352 0.18130 0.19149 0.19338 0.20312 0.20880 0.24527 0.25117 0.25255 0.26026 0.27137 0.28843 0.29091 0.30013 0.31451 0.31482 0.33944 0.34250 0.34673 0.36029 0.36634 0.37962 0.38342 0.39763 0.40387 0.40695 0.42710 0.44089 0.44824 0.46239 0.46592 0.48601 0.49264 0.53323 0.55517 0.56457 0.58344 0.59063 0.59586 0.60761 0.61873 0.62423 0.66418 0.66432 0.69063 0.69417 0.72076 0.76102 0.76488 0.79018 0.80757 0.85889 0.86128 0.86773 0.89343 0.93137 0.94479 0.95649 0.99765 1.00499 1.01505 1.04479 1.06370 1.09649 1.14378 1.15688 1.17419 1.19458 1.28113 1.32580 1.34919 1.40423 1.45636 1.65888 1.67361 5.86770 5.90044 5.90241 8.79928 22.24682 22.35729 22.50880 22.52316 22.54121 22.62069 22.66063 22.75144 31.27977 31.42356 31.48222 41.47760 41.51249 217.70092 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 Cl O O N N N C C C C C C C C H H H H H H H H -0.059355 -0.256542 -0.232619 -0.478027 -0.167747 0.037126 0.509255 -0.425195 -0.355716 0.324103 -0.044884 -0.186762 -0.252760 -0.622508 0.354233 0.259313 0.303547 0.235798 0.260492 0.260047 0.278126 0.260075 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 Cl O O N N N C C C C C C C C -0.059355 -0.256542 -0.232619 -0.123794 -0.167747 0.037126 0.509255 -0.165881 -0.052169 0.324103 -0.044884 0.049036 0.007732 0.175740 0.00000 3.11884266e-01 6.24280434e-01 5.63164725e-04 2.06701441e+02 -3.74697113e+00 1.43371139e+02 1.15937336e-02 1.29897730e-02 5.25088435e+01 -9.5353 -0.0021 -0.0020 0.0011 4.3725 5.0106 36.3495 60.5282 84.9519 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 35.8283 60.5139 84.9518 101.3062 121.5731 180.6690 192.8336 198.4242 224.2975 268.3217 314.8984 347.4188 369.2253 391.5030 408.5828 439.4278 489.2926 564.4394 601.1423 671.5426 684.4243 693.1906 765.1839 788.6481 792.5564 846.2715 861.2214 872.3898 912.5140 925.7115 979.7763 990.5323 1073.3042 1095.4641 1099.3221 1115.6239 1181.4378 1184.9738 1245.7579 1277.9503 1307.0024 1369.8712 1379.6165 1414.6839 1421.3332 1460.9225 1470.5542 1475.0911 1529.8952 1587.4408 1614.1043 1660.8193 3009.2529 3094.4033 3150.8146 3153.4104 3154.1392 3182.1962 3201.2042 3430.8056 5.9973 4.5783 9.9933 5.2777 1.0945 6.1250 5.4395 10.0064 7.3605 5.0870 3.9242 5.5258 7.1232 6.1810 9.0663 3.0582 10.6955 4.9904 7.0197 7.5558 2.6033 4.8906 5.4151 1.2503 1.3122 6.3248 5.7962 1.5436 1.3738 3.2325 5.9710 1.3168 2.3335 2.4192 1.8667 1.3293 1.0940 2.5184 1.8371 4.2783 1.5192 8.3121 6.1512 1.3441 2.5426 1.0427 1.0815 2.5828 2.2349 4.6878 6.3164 8.7751 1.0338 1.1010 1.0891 1.0930 1.1008 1.0956 1.0955 1.0765 0.0045 0.0099 0.0425 0.0319 0.0095 0.1178 0.1192 0.2321 0.2182 0.2158 0.2293 0.3930 0.5721 0.5582 0.8917 0.3479 1.5086 0.9367 1.4946 2.0076 0.7185 1.3846 1.8681 0.4582 0.4856 2.6688 2.5329 0.6921 0.6740 1.6321 3.3771 0.7612 1.5838 1.7105 1.3292 0.9748 0.8997 2.0835 1.6798 4.1167 1.5290 9.1901 6.8981 1.5849 3.0263 1.3112 1.3780 3.3112 3.0820 6.9601 9.6958 14.2608 5.5160 6.2115 6.3704 6.4036 6.4525 6.5365 6.6145 7.4656 0.0146 0.3855 0.0947 10.8901 0.8935 1.6549 0.1162 9.6109 9.3814 1.0242 4.8500 17.4887 8.2059 1.8458 6.9545 7.8844 1.1631 0.5763 25.2151 32.3653 25.5915 1.2001 39.8449 105.1004 7.9015 74.3609 33.1887 67.8197 5.6317 256.8151 8.0626 3.5910 25.2942 116.1924 10.8462 0.4930 0.8414 20.0313 10.2500 30.7378 8.2179 190.7043 28.6762 26.9609 110.5280 23.1315 21.1932 82.8404 477.4179 223.1217 76.9731 214.7535 12.7472 11.5230 10.6384 1.5328 0.3656 2.4872 4.6355 73.6643 17 8 8 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