Gaussian 09 GINC-KIMIK2069 CBGUSER 000291796 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 192.08859999999993 0 1 AuxInfo=1/0/N:14,13,11,12,9,10,7,8,5,6,1,3,2,4/E:(3,4)(5,6)(7,8)(9,10)(11,12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.1,12.1,13.1,14.1/rA:20O1O1O1O1NNNNC3C3C3C3C3C3HHHHHH/rB:;;;s1s3;s2s4;;;s5;s6;s7s9;s8s10;s9s10;s11s12;s13;s14;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20793.inp" -scrdir="/scratch/" chk=000291796.chk nprocshared=4 mem=3GB #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 000291796 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 16 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 7 7 7 8 8 8 9 9 10 10 11 12 13 14 5 6 5 6 9 10 11 17 18 12 19 20 11 13 12 13 14 14 15 16 1.2187 1.2187 1.2313 1.2313 1.45 1.45 1.3661 1.0069 1.0254 1.3661 1.0254 1.0069 1.4491 1.3987 1.449 1.3987 1.4084 1.4084 1.1097 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 3 2 2 4 11 11 17 12 12 19 5 5 11 6 6 12 7 7 9 8 8 10 9 9 10 11 11 12 5 5 5 6 6 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 3 9 9 4 10 10 17 18 18 19 20 20 11 13 13 12 13 13 9 14 14 10 14 14 10 15 15 12 16 16 123.4702 118.2244 118.3054 123.4744 118.2266 118.299 121.3733 121.5394 117.0873 121.5358 121.3756 117.0886 122.8903 117.9533 119.1563 122.8816 117.9608 119.1576 121.4404 119.6855 118.8742 121.4331 119.6916 118.8754 122.1694 118.9152 118.9154 121.7671 119.1163 119.1166 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 3 3 2 2 4 4 17 17 18 18 19 19 20 20 5 5 13 13 5 5 11 11 6 6 13 13 6 6 12 12 7 7 9 9 8 8 10 10 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 11 11 11 11 13 13 13 13 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 11 13 11 13 12 13 12 13 9 14 9 14 10 14 10 14 7 14 7 14 10 15 10 15 8 14 8 14 9 15 9 15 12 16 12 16 11 16 11 16 179.9901 -0.0124 -0.0162 179.9813 179.9562 -0.0388 -0.0371 179.968 179.9854 -0.0183 0.0212 -179.9825 -0.0095 179.9938 -179.9848 0.0186 -0.0048 179.9989 179.9978 0.0015 -179.9993 -0.0006 -0.0017 179.9969 0.029 -179.9743 -179.976 0.0207 179.9858 -0.0128 -0.0094 179.992 -179.986 0.0111 0.0104 -179.9925 179.9753 -0.0217 -0.0214 179.9815 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 100 120 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 20 20 20 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= 4656 NPrTT= 24622 LenC2= 4272 LenP2D= 15024. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.63D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01029 0.01030 0.01033 0.01505 0.01569 0.01641 0.01733 0.01880 0.01887 0.01977 0.02048 0.02106 0.02135 0.02140 0.02140 0.02140 0.09869 0.13660 0.15890 0.16000 0.16000 0.16000 0.16000 0.19335 0.23249 0.24289 0.24999 0.25000 0.25000 0.25000 0.25001 0.25007 0.25545 0.30367 0.32732 0.35191 0.36619 0.37245 0.38243 0.41146 0.43255 0.43484 0.43762 0.45483 0.45592 0.46502 0.46686 0.51734 0.51906 0.62543 0.79809 0.90558 0.92237 0.95962 RFO step: Lambda=-1.78720529D-06. 1 2 3 0.00100744 0.00000228 0.00000000 0.00000240 0.00000140 0.00000140 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.43795 2.43796 2.48050 2.48048 2.75449 2.75448 2.58871 1.92258 1.94264 2.58871 1.94263 1.92258 2.75107 2.65171 2.75102 2.65170 2.67727 2.67726 2.06620 2.07163 2.12906 2.08027 2.07386 2.12911 2.08027 2.07381 2.10389 2.04976 2.12954 2.04977 2.10390 2.12952 2.13952 2.04350 2.10017 2.13944 2.04355 2.10019 2.12651 2.10894 2.04773 2.12647 2.10898 2.04774 2.11657 2.08331 2.08331 2.15397 2.06461 2.06461 -3.14143 0.00013 -0.00036 3.14120 -3.14131 0.00038 -0.00047 3.14122 -3.14157 -0.00004 0.00017 -3.14148 0.00031 -3.14129 -3.14147 0.00012 0.00005 -3.14149 -3.14151 0.00014 3.14152 -0.00010 -0.00011 3.14146 0.00032 -3.14128 -3.14137 0.00022 3.14142 -0.00014 -0.00008 3.14154 -3.14153 -0.00002 0.00001 3.14152 3.14141 -0.00010 -0.00019 3.14149 -0.00016 -0.00016 0.00059 0.00060 0.00005 0.00006 0.00015 0.00011 0.00004 0.00014 0.00005 0.00011 0.00009 -0.00001 0.00013 -0.00001 0.00003 0.00004 -0.00004 0.00003 0.00004 0.00016 -0.00019 0.00001 0.00014 -0.00015 0.00003 -0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00003 0.00012 -0.00015 0.00009 0.00008 -0.00017 -0.00011 0.00010 0.00002 -0.00008 0.00006 0.00001 0.00025 -0.00012 -0.00012 0.00004 -0.00002 -0.00002 -0.00003 -0.00002 0.00002 0.00003 -0.00004 -0.00004 0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 0.00029 0.00029 -0.00069 -0.00070 -0.00008 -0.00001 0.00010 -0.00009 0.00011 -0.00001 0.00015 0.00008 0.00015 0.00008 -0.00005 -0.00006 -0.00002 -0.00003 -0.00028 0.00016 0.00012 -0.00027 0.00016 0.00012 0.00001 -0.00031 0.00030 -0.00032 0.00002 0.00030 0.00000 0.00008 -0.00009 -0.00001 0.00009 -0.00008 -0.00019 0.00010 0.00009 -0.00019 0.00010 0.00009 0.00004 -0.00002 -0.00002 -0.00005 0.00002 0.00002 0.00013 0.00012 -0.00011 -0.00011 -0.00008 -0.00007 0.00018 0.00019 0.00001 0.00001 -0.00001 -0.00001 0.00004 0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00013 -0.00014 0.00075 0.00076 0.00008 0.00013 0.00028 0.00021 0.00015 0.00027 0.00016 0.00021 0.00028 -0.00007 0.00040 -0.00005 0.00007 0.00009 -0.00009 0.00010 0.00005 0.00062 -0.00067 -0.00008 0.00056 -0.00048 0.00015 -0.00009 -0.00007 -0.00010 0.00013 -0.00003 0.00031 0.00037 -0.00068 0.00055 0.00018 -0.00073 -0.00038 0.00034 0.00003 -0.00023 0.00020 0.00002 0.00110 -0.00055 -0.00054 0.00026 -0.00013 -0.00012 -0.00366 -0.00348 0.00341 0.00358 -0.00245 -0.00260 0.00150 0.00135 -0.00006 0.00005 -0.00010 0.00000 -0.00067 -0.00074 -0.00008 -0.00015 0.00004 -0.00006 -0.00014 -0.00024 0.00001 0.00008 0.00018 0.00025 -0.00058 -0.00052 -0.00042 -0.00036 0.00028 0.00021 0.00013 0.00006 -0.00010 0.00006 0.00000 0.00016 0.00035 0.00020 0.00029 0.00013 -0.00011 -0.00012 0.00104 0.00105 -0.00061 -0.00057 0.00019 0.00020 0.00025 0.00018 0.00027 0.00020 0.00043 0.00001 0.00055 0.00003 0.00001 0.00003 -0.00011 0.00007 -0.00024 0.00077 -0.00055 -0.00035 0.00072 -0.00037 0.00017 -0.00040 0.00023 -0.00041 0.00015 0.00027 0.00031 0.00045 -0.00077 0.00054 0.00027 -0.00081 -0.00056 0.00044 0.00012 -0.00042 0.00031 0.00011 0.00114 -0.00057 -0.00056 0.00021 -0.00011 -0.00010 -0.00353 -0.00336 0.00330 0.00347 -0.00253 -0.00268 0.00169 0.00154 -0.00005 0.00005 -0.00011 -0.00001 -0.00064 -0.00070 -0.00008 -0.00015 0.00004 -0.00006 -0.00013 -0.00023 0.00000 0.00008 0.00016 0.00024 -0.00057 -0.00051 -0.00042 -0.00036 0.00028 0.00021 0.00014 0.00006 -0.00010 0.00006 0.00000 0.00015 0.00036 0.00020 0.00029 0.00014 2.43784 2.43784 2.48154 2.48153 2.75388 2.75391 2.58890 1.92278 1.94289 2.58889 1.94290 1.92278 2.75150 2.65172 2.75157 2.65172 2.67728 2.67729 2.06609 2.07170 2.12883 2.08104 2.07330 2.12876 2.08098 2.07344 2.10406 2.04936 2.12977 2.04936 2.10404 2.12978 2.13983 2.04395 2.09941 2.13999 2.04382 2.09938 2.12595 2.10938 2.04786 2.12605 2.10928 2.04785 2.11770 2.08274 2.08274 2.15417 2.06450 2.06451 3.13823 -0.00323 0.00294 -3.13852 3.13935 -0.00230 0.00122 -3.14042 3.14157 0.00001 0.00006 -3.14149 -0.00033 3.14120 -3.14155 -0.00003 0.00009 -3.14154 3.14154 -0.00009 3.14152 -0.00003 0.00005 -3.14149 -0.00026 3.14140 3.14139 -0.00014 -3.14148 0.00007 0.00006 -3.14158 3.14156 0.00004 0.00001 -3.14151 -3.14142 0.00010 0.00011 -3.14156 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000597 0.000115 0.004095 0.001007 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.749745e-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 1 2 3 4 5 6 7 7 7 8 8 8 9 9 10 10 11 12 13 14 5 6 5 6 9 10 11 17 18 12 19 20 11 13 12 13 14 14 15 16 1.2901 1.2901 1.3126 1.3126 1.4576 1.4576 1.3699 1.0174 1.028 1.3699 1.028 1.0174 1.4558 1.4032 1.4558 1.4032 1.4168 1.4167 1.0934 1.0963 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0006|-DE/DX = 0.0006|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 1 1 3 2 2 4 11 11 17 12 12 19 5 5 11 6 6 12 7 7 9 8 8 10 9 9 10 11 11 12 5 5 5 6 6 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 3 9 9 4 10 10 17 18 18 19 20 20 11 13 13 12 13 13 9 14 14 10 14 14 10 15 15 12 16 16 121.9863 119.1905 118.8232 121.9889 119.1906 118.8205 120.5439 117.4425 122.0136 117.4431 120.5445 122.0124 122.5852 117.0837 120.3311 122.5811 117.0866 120.3323 121.8402 120.8333 117.3265 121.8378 120.8355 117.3267 121.2703 119.365 119.3647 123.4131 118.2936 118.2933 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 1 1 3 3 2 2 4 4 17 17 18 18 19 19 20 20 5 5 13 13 5 5 11 11 6 6 13 13 6 6 12 12 7 7 9 9 8 8 10 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 11 11 11 11 13 13 13 13 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 11 13 11 13 12 13 12 13 9 14 9 14 10 14 10 14 7 14 7 14 10 15 10 15 8 14 8 14 9 15 9 15 12 16 12 16 11 16 11 180.0095 0.0075 -0.0206 -180.0226 180.0164 0.0217 -0.0267 -180.0214 180.0013 -0.0023 0.0099 -179.9936 0.0176 180.0176 -179.9929 0.0071 0.0027 -179.9938 180.0048 0.0082 179.9958 -0.0059 -0.0062 -180.0078 0.0181 180.0181 180.0126 0.0126 -180.0097 -0.008 -0.0045 -180.0029 180.0039 -0.0009 0.0005 -180.0043 -180.0106 -0.0058 -0.0106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 192.08859999999993 AuxInfo=1/0/N:14,13,11,12,9,10,7,8,5,6,1,3,2,4/E:(3,4)(5,6)(7,8)(9,10)(11,12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.1,12.1,13.1,14.1/rA:20O1O1O1O1NNNNC3C3C3C3C3C3HHHHHH/rB:;;;s1s3;s2s4;;;s5;s6;s7s9;s8s10;s9s10;s11s12;s13;s14;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.669043 0.000000 2.157869 6.125985 0.000000 6.125812 2.157909 7.040018 0.000000 1.218700 4.925272 1.231278 5.987652 0.000000 4.925147 1.218704 5.987742 1.231271 4.877328 0.000000 4.164001 6.304020 2.613252 6.372120 2.949535 5.665696 0.000000 6.303835 4.163630 6.372363 2.612587 5.665693 2.949143 4.798016 0.000000 2.293321 4.085708 2.304741 4.748665 1.450040 3.747758 2.455855 4.216577 0.000000 4.085514 2.293341 4.748737 2.304650 3.747699 1.450029 4.216583 2.455718 2.448650 0.000000 3.627881 4.965052 2.823898 5.029614 2.546474 4.299605 1.366099 3.697796 1.449083 2.850543 0.000000 4.964922 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-0.00884 0.00046 0.05040 -0.36673 0.29499 0.04347 0.00048 -0.00042 0.28477 0.42800 0.14201 0.30256 -0.00043 -0.00533 0.00061 0.12149 -0.13485 0.03158 -0.25655 -0.36328 0.00009 0.41436 0.00100 0.87116 -0.36589 -0.00006 -0.08150 0.00067 0.11690 0.15832 0.00024 -0.20290 -0.49948 -0.49176 0.34823 0.00031 -0.16304 0.00078 0.45120 -0.15095 0.00027 -0.00050 1.42785 0.75187 1.69590 0.03512 -0.05973 -1.07063 -1.00011 -0.14557 0.32656 -0.80555 -0.56908 0.44812 0.74550 0.08049 0.35576 -0.37114 -0.44647 0.14773 0.08007 0.10071 0.57283 0.22226 0.64222 -0.39186 0.72120 0.17545 -0.15667 -0.03240 -0.03092 -0.01501 0.01471 -0.00045 0.01567 -0.02281 -0.00077 -0.03142 0.00874 -0.02974 -0.03624 0.02047 0.01181 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13259 0.85894 0.98125 0.90710 1.37046 0.92387 1.06005 0.42493 0.16712 0.35454 1.13259 0.85894 0.98125 0.90710 1.37047 0.92385 1.06005 0.42494 0.16711 0.35454 1.13255 0.85901 0.97290 0.91517 1.02565 1.26298 1.07821 0.23868 0.37269 0.38588 1.13254 0.85901 0.97288 0.91518 1.02581 1.26285 1.07824 0.23876 0.37258 0.38590 1.15947 0.83055 0.89840 0.55507 1.00817 0.98870 0.99539 0.15545 0.06811 0.29533 1.15947 0.83055 0.89840 0.55507 1.00818 0.98869 0.99540 0.15549 0.06805 0.29533 1.15905 0.83132 0.81880 0.75991 0.99332 0.99110 1.17393 0.21323 0.20851 0.52177 1.15905 0.83132 0.81881 0.75991 0.99335 0.99112 1.17388 0.21322 0.20853 0.52176 1.17419 0.81402 0.75032 0.35668 0.83532 0.87549 0.92185 -0.04871 -0.15488 0.24643 1.17419 0.81401 0.75033 0.35666 0.83532 0.87552 0.92185 -0.04869 -0.15488 0.24642 1.17443 0.81396 0.77361 0.30294 0.89242 0.90976 0.76042 -0.06213 -0.18553 0.16534 1.17443 0.81396 0.77361 0.30293 0.89243 0.90978 0.76042 -0.06216 -0.18545 0.16535 1.17436 0.81396 0.75346 0.62873 0.91482 0.99014 0.71397 0.24265 0.15191 0.19116 1.17415 0.81420 0.73291 0.56307 0.88654 0.91832 0.88514 0.20512 0.14731 0.29146 0.49071 0.18310 0.51579 0.25257 0.50004 0.18930 0.46944 0.15734 0.46943 0.15732 0.50004 0.18932 -0.0003 8.3507 0.0027 8.3507 -92.3184 -71.7624 -80.6187 -0.0034 -0.0006 0.0080 -10.7519 9.8041 0.9478 -0.0034 -0.0006 0.0080 -0.0017 72.8448 0.0038 0.0008 72.9504 0.0275 0.0019 -12.6317 0.0351 -0.0253 -2548.7516 -942.4181 -75.9907 -0.0843 0.4198 -0.0626 -0.0337 0.3670 -0.1251 -526.6776 -395.0187 -202.5833 -0.0075 0.0452 -0.0116 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.08859999999993 AuxInfo=1/0/N:14,13,11,12,9,10,7,8,5,6,1,3,2,4/E:(3,4)(5,6)(7,8)(9,10)(11,12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.1,12.1,13.1,14.1/rA:20O1O1O1O1NNNNC3C3C3C3C3C3HHHHHH/rB:;;;s1s3;s2s4;;;s5;s6;s7s9;s8s10;s9s10;s11s12;s13;s14;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.679276 0.000000 2.276276 6.235282 0.000000 6.235224 2.276299 7.201305 0.000000 1.290110 4.947517 1.312623 6.068937 0.000000 4.947483 1.290111 6.068980 1.312615 4.875407 0.000000 4.251352 6.383735 2.633390 6.467979 2.964190 5.693403 0.000000 6.383685 4.251196 6.468105 2.633098 5.693417 2.964028 4.846566 0.000000 2.371348 4.131387 2.385885 4.827575 1.457612 3.748231 2.469842 4.237220 0.000000 4.131326 2.371344 4.827614 2.385838 3.748210 1.457605 4.237209 2.469793 2.445853 0.000000 3.711869 5.045059 2.875489 5.121967 2.555311 4.323588 1.369884 3.737480 1.455803 2.867344 0.000000 5.045029 3.711811 5.122073 2.875323 4.323602 2.555234 3.737460 1.369884 2.867355 1.455779 2.494983 0.000000 2.728471 2.728525 3.634013 3.634000 2.440519 2.440546 3.738388 3.738357 1.403222 1.403217 2.480246 2.480236 0.000000 4.824356 4.824333 4.285584 4.285423 3.813553 3.813497 2.423474 2.423498 2.453605 2.453583 1.416750 1.416746 2.815200 0.000000 2.360105 2.360189 3.933902 3.933932 2.625773 2.625819 4.625584 4.625533 2.160843 2.160835 3.469134 3.469116 1.093386 3.908586 0.000000 5.807469 5.807426 4.966255 4.966054 4.709042 4.708965 2.646911 2.646945 3.447569 3.447542 2.163632 2.163625 3.911461 1.096261 5.004847 0.000000 5.268472 7.097880 3.574416 6.898674 3.981575 6.278860 1.017385 4.946480 3.393112 4.830980 2.080434 4.048585 4.557894 2.635126 5.515400 2.417891 0.000000 3.832381 6.749225 1.840624 7.133537 2.572362 6.226993 1.028001 5.746767 2.631731 4.801983 2.057029 4.548465 4.024673 3.337028 4.736852 3.667766 1.789060 0.000000 6.749126 3.832174 7.133615 1.840301 6.226967 2.572172 5.746756 1.027994 4.801972 2.631677 4.548470 2.057030 4.024621 3.337041 4.736771 3.667792 5.923861 6.596111 0.000000 7.097879 5.268317 6.898867 3.574100 6.278924 3.981413 4.946511 1.017385 4.831024 3.393074 4.048638 2.080441 4.557886 2.635177 5.515371 2.417960 4.834918 5.923901 1.789044 0.000000 1.1590087 0.4917674 0.3452695 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= 150 150 150 150 150 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 4656 NPrTT= 24622 LenC2= 4265 LenP2D= 14955. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.68D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 150 150 150 150 150 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -750.659631743964 -750.814030863083 -0.154399119119 -750.981610770514 -0.167579907432 -749.626745414352 1.354865356163 -750.914053117241 -1.287307702889 -751.093537608496 -0.179484491255 -751.095327839656 -0.001790231160 -751.096460637484 -0.001132797828 -751.096502316827 -0.000041679343 -751.096508520060 -0.000006203233 -751.096547387958 -0.000038867898 -751.096544903506 0.000002484452 -751.096547728950 -0.000002825444 -751.096547715315 0.000000013635 -751.096547751937 -0.000000036622 -751.096547753754 -0.000000001817 -751.096547754158 -0.000000000404 -751.096547754163 -0.000000000005 -751.096547754168 -0.000000000005 -751.096547754 19 7.490315781239e+02 -3.546028775944e+03 1.152607111091e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491444. IVT= 89726 IEndB= 89726 NGot= 402653184 MDV= 334952453 LenX= 334952453 LenY= 334928908 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.17845620e-04 3.28541807e+00 1.07298189e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 8 8 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 0.008507484 -0.098505969 -0.000062993 -0.008476068 -0.098492238 0.000034019 -0.086117569 0.046662336 0.000067271 0.086143130 0.046637921 -0.000060796 0.061432381 0.038479077 -0.000002038 -0.061478148 0.038448708 0.000020121 -0.014585594 0.001871726 0.000019425 0.014559952 0.001919281 0.000008484 0.017230448 0.012169093 -0.000009117 -0.017233867 0.012144713 -0.000000230 -0.009972799 -0.000934379 0.000007360 0.009982717 -0.000913198 -0.000011774 0.000007567 -0.016959552 -0.000000580 0.000000193 -0.008072329 -0.000003562 -0.000000633 0.010142277 0.000008005 -0.000000031 0.005739036 -0.000005345 0.004983211 0.010601903 -0.000001522 0.006292443 -0.005771636 -0.000009419 -0.006286148 -0.005771359 -0.000000828 -0.004988669 0.010604589 0.000003517 0.098505969 0.029348845 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -751.125153289196 -751.125197037772 -0.000043748577 -751.125178626890 0.000018410882 -751.125198766298 -0.000020139408 -751.125210955333 -0.000012189035 -751.125211077250 -0.000000121917 -751.125211155172 -0.000000077922 -751.125211159079 -0.000000003907 -751.125211159273 -0.000000000194 -751.125211159672 -0.000000000399 -751.125211159696 -0.000000000024 -751.125211160 11 7.479686923539e+02 -3.517261784376e+03 1.138974328052e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491444. IVT= 89726 IEndB= 89726 NGot= 402653184 MDV= 334952453 LenX= 334952453 LenY= 334928908 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= 11628 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 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 -18.803657 -18.803654 -18.802053 -18.802050 -14.217077 -14.217072 -14.048479 -14.048469 -10.012727 -10.012712 -9.988850 -9.988833 -9.959272 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1.449530 1.488635 1.620659 2.408153 2.149179 2.873806 2.277235 1.554152 2.033733 1.880610 1.581658 2.432876 2.037551 2.074726 2.497834 2.061557 2.009504 1.690766 2.402142 2.030463 2.454187 3.073547 1.856420 2.372605 2.071515 3.006030 2.150330 2.794482 2.674555 2.673623 2.550941 2.614436 2.467944 2.182918 2.286127 2.359565 2.521390 2.822999 2.506071 2.665721 2.401370 2.679369 2.607768 2.887260 2.833723 2.994760 2.763922 2.784829 3.082779 3.064347 2.993628 2.603355 2.940538 2.704642 3.485636 3.129071 3.786193 3.702356 3.828476 4.903926 4.807340 5.343227 5.343299 57.417076 57.415127 57.408419 57.393255 57.400209 57.382554 80.066178 80.066353 80.070544 80.071290 105.851800 105.850744 105.838894 105.837851 7.479686923539D+02 PT905.900S 2018-04-10T18:32:05.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O N N N N C C C C C C H H H H H H -0.180844 -0.180833 -0.243719 -0.243753 0.045361 0.045382 -0.670926 -0.670942 0.229304 0.229262 0.454788 0.454711 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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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13276 0.85882 0.99142 0.93100 1.36335 0.86858 1.05593 0.44361 0.18316 0.37189 1.13276 0.85882 0.99142 0.93100 1.36336 0.86857 1.05593 0.44362 0.18316 0.37189 1.13272 0.85890 0.98239 0.93975 0.97448 1.24345 1.08072 0.25759 0.38784 0.40837 1.13272 0.85890 0.98238 0.93975 0.97456 1.24337 1.08073 0.25764 0.38777 0.40838 1.15964 0.83050 0.89091 0.64998 0.97700 0.96086 0.97436 0.14942 0.06710 0.31469 1.15964 0.83050 0.89090 0.64997 0.97701 0.96086 0.97436 0.14944 0.06707 0.31469 1.15908 0.83129 0.82018 0.76893 0.99361 0.98996 1.16317 0.21068 0.21006 0.51240 1.15908 0.83129 0.82018 0.76892 0.99362 0.98996 1.16315 0.21068 0.21007 0.51240 1.17424 0.81402 0.75194 0.36590 0.82964 0.87313 0.91042 -0.07062 -0.17078 0.24240 1.17424 0.81402 0.75194 0.36589 0.82963 0.87316 0.91042 -0.07061 -0.17077 0.24240 1.17444 0.81398 0.77310 0.30980 0.89298 0.90317 0.75933 -0.05965 -0.16032 0.16823 1.17444 0.81398 0.77310 0.30979 0.89298 0.90318 0.75934 -0.05966 -0.16029 0.16823 1.17436 0.81396 0.75645 0.62129 0.90864 0.99652 0.71469 0.24132 0.15008 0.18740 1.17418 0.81422 0.73255 0.56478 0.88153 0.91406 0.88103 0.17537 0.14729 0.29307 0.49549 0.16823 0.51215 0.26137 0.49304 0.19093 0.46483 0.16530 0.46483 0.16529 0.49304 0.19094 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O N N N N C C C C C C H H H H H H -0.200521 -0.200519 -0.266204 -0.266216 0.025552 0.025562 -0.659338 -0.659346 0.279712 0.279697 0.424940 0.424917 -0.564697 -0.578087 0.336276 0.226473 0.316026 0.369872 0.369885 0.316015 0.00000 -9.65211871e-05 3.45231869e+00 8.94194368e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0002 8.7749 0.0023 8.7749 -95.7444 -71.6849 -81.1761 -0.0019 0.0027 0.0018 -12.8759 11.1836 1.6924 -0.0019 0.0027 0.0018 -0.0013 76.2795 0.0006 0.0032 75.7713 0.0184 0.0016 -12.0907 0.0344 -0.0371 -2665.3242 -960.0022 -76.6484 -0.0572 0.4540 -0.0425 -0.0996 0.3914 -0.1588 -547.1372 -408.5846 -208.1466 -0.0534 0.0948 -0.0097 0 -751.1252112 9.617E-9 2.126E-4 -9.5729531,8.3147004,1.2582527,-0.0014278,0.0019904,0.0013233 C01 [X(C6H6N4O4)] -0.0000965 3.4523187 0.0008942 @ -0.000061137 0.000155387 -0.000023770 0.000067228 0.000158187 0.000036888 -0.000480623 0.000356228 -0.000021839 0.000499222 0.000334233 0.000027228 0.000556335 -0.000617881 0.000066222 -0.000574622 -0.000621234 -0.000101433 -0.000103924 -0.000057086 0.000003259 0.000089444 -0.000032986 -0.000005062 -0.000235251 -0.000197981 -0.000014987 0.000239246 -0.000205187 0.000022749 0.000215513 0.000097993 -0.000004234 -0.000208592 0.000108452 0.000007463 -0.000000014 0.000379506 0.000002903 -0.000000718 -0.000085896 -0.000002815 -0.000000519 0.000040933 -0.000000615 -0.000000657 0.000034461 -0.000001319 -0.000018941 0.000105148 0.000000050 -0.000033419 -0.000026477 -0.000002264 0.000036813 -0.000032327 0.000014394 0.000014616 0.000106526 -0.000002816 192.08859999999993 AuxInfo=1/0/N:14,13,11,12,9,10,7,8,5,6,1,3,2,4/E:(3,4)(5,6)(7,8)(9,10)(11,12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.1,12.1,13.1,14.1/rA:20O1O1O1O1NNNNC3C3C3C3C3C3HHHHHH/rB:;;;s1s3;s2s4;;;s5;s6;s7s9;s8s10;s9s10;s11s12;s13;s14;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000291796 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C6H6N4O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 192.08859999999993 0 1 AuxInfo=1/0/N:14,13,11,12,9,10,7,8,5,6,1,3,2,4/E:(3,4)(5,6)(7,8)(9,10)(11,12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.1,12.1,13.1,14.1/rA:20O1O1O1O1NNNNC3C3C3C3C3C3HHHHHH/rB:;;;s1s3;s2s4;;;s5;s6;s7s9;s8s10;s9s10;s11s12;s13;s14;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21308.inp" -scrdir="/scratch/" chk=000291796-Freq.chk nprocshared=4 mem=3GB #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 000291796 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 16 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 0 0 0 0 0 0 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 (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| 0.000621 0.000213 0.001903 0.000694 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -2.125210e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 879.1935483417 152 360 152 51 51 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.08859999999993 AuxInfo=1/0/N:14,13,11,12,9,10,7,8,5,6,1,3,2,4/E:(3,4)(5,6)(7,8)(9,10)(11,12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.1,12.1,13.1,14.1/rA:20O1O1O1O1NNNNC3C3C3C3C3C3HHHHHH/rB:;;;s1s3;s2s4;;;s5;s6;s7s9;s8s10;s9s10;s11s12;s13;s14;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.679276 0.000000 2.276277 6.235282 0.000000 6.235224 2.276299 7.201304 0.000000 1.290110 4.947517 1.312623 6.068937 0.000000 4.947483 1.290111 6.068980 1.312615 4.875407 0.000000 4.251352 6.383735 2.633389 6.467980 2.964190 5.693403 0.000000 6.383685 4.251196 6.468105 2.633098 5.693418 2.964028 4.846566 0.000000 2.371349 4.131387 2.385885 4.827575 1.457613 3.748230 2.469842 4.237220 0.000000 4.131327 2.371345 4.827614 2.385838 3.748210 1.457605 4.237209 2.469793 2.445853 0.000000 3.711869 5.045059 2.875488 5.121967 2.555311 4.323588 1.369884 3.737480 1.455803 2.867344 0.000000 5.045029 3.711810 5.122073 2.875323 4.323602 2.555233 3.737461 1.369885 2.867354 1.455779 2.494983 0.000000 2.728472 2.728525 3.634014 3.633999 2.440520 2.440545 3.738389 3.738357 1.403222 1.403217 2.480247 2.480235 0.000000 4.824357 4.824332 4.285584 4.285422 3.813554 3.813496 2.423475 2.423498 2.453605 2.453583 1.416751 1.416746 2.815200 0.000000 2.360105 2.360189 3.933901 3.933932 2.625773 2.625819 4.625584 4.625533 2.160843 2.160836 3.469134 3.469116 1.093386 3.908586 0.000000 5.807470 5.807426 4.966255 4.966053 4.709043 4.708964 2.646912 2.646945 3.447568 3.447542 2.163633 2.163625 3.911461 1.096261 5.004847 0.000000 5.268472 7.097880 3.574416 6.898674 3.981575 6.278860 1.017386 4.946480 3.393112 4.830980 2.080434 4.048585 4.557895 2.635126 5.515400 2.417891 0.000000 3.832381 6.749225 1.840623 7.133537 2.572363 6.226993 1.028000 5.746767 2.631731 4.801982 2.057029 4.548465 4.024673 3.337028 4.736852 3.667767 1.789060 0.000000 6.749127 3.832174 7.133615 1.840302 6.226968 2.572172 5.746756 1.027994 4.801971 2.631677 4.548470 2.057030 4.024621 3.337040 4.736772 3.667791 5.923860 6.596111 0.000000 7.097880 5.268318 6.898867 3.574101 6.278924 3.981413 4.946512 1.017386 4.831024 3.393074 4.048638 2.080441 4.557886 2.635177 5.515371 2.417959 4.834917 5.923900 1.789044 0.000000 C6H6N4O4 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 0 192.08859999999993 AuxInfo=1/0/N:14,13,11,12,9,10,7,8,5,6,1,3,2,4/E:(3,4)(5,6)(7,8)(9,10)(11,12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.1,12.1,13.1,14.1/rA:20O1O1O1O1NNNNC3C3C3C3C3C3HHHHHH/rB:;;;s1s3;s2s4;;;s5;s6;s7s9;s8s10;s9s10;s11s12;s13;s14;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 1.1590087 0.4917673 0.3452695 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= 4656 NPrTT= 24622 LenC2= 4265 LenP2D= 14955. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.68D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 150 150 150 150 150 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -750.646415456931 -750.798739582037 -0.152324125105 -750.873462772236 -0.074723190199 -748.661941178296 2.211521593940 -750.818862332515 -2.156921154218 -751.076418994815 -0.257556662300 -751.071610617395 0.004808377420 -751.122133903575 -0.050523286180 -751.124802062750 -0.002668159175 -751.125119362951 -0.000317300201 -751.125121203464 -0.000001840513 -751.125125283121 -0.000004079657 -751.125210807765 -0.000085524644 -751.125208277509 0.000002530256 -751.125211107140 -0.000002829632 -751.125211096655 0.000000010485 -751.125211154780 -0.000000058125 -751.125211158317 -0.000000003537 -751.125211159233 -0.000000000916 -751.125211159294 -0.000000000061 -751.125211159307 -0.000000000014 -751.125211159 21 7.479686900871e+02 -3.517261769379e+03 1.138974319791e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491692. IVT= 89974 IEndB= 89974 NGot= 402653184 MDV= 334952205 LenX= 334952205 LenY= 334928660 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= 11628 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 402652828 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69407858. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 8.18D-15 1.59D-09 XBig12= 1.32D+03 2.75D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 8.18D-15 1.59D-09 XBig12= 6.44D+02 6.25D+00. 60 vectors produced by pass 2 Test12= 8.18D-15 1.59D-09 XBig12= 1.84D+00 2.13D-01. 60 vectors produced by pass 3 Test12= 8.18D-15 1.59D-09 XBig12= 1.83D-03 5.78D-03. 56 vectors produced by pass 4 Test12= 8.18D-15 1.59D-09 XBig12= 6.06D-07 1.27D-04. 18 vectors produced by pass 5 Test12= 8.18D-15 1.59D-09 XBig12= 6.04D-11 8.70D-07. 2 vectors produced by pass 6 Test12= 8.18D-15 1.59D-09 XBig12= 2.31D-14 1.66D-08. 1 vectors produced by pass 7 Test12= 8.18D-15 1.59D-09 XBig12= 1.05D-16 2.48D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 317 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.820 0.001 146.993 -0.003 -0.001 42.326 604.887 0.005 400.725 -0.016 -0.007 60.777 (Enter /mnt/data/applications/G09/g09/l716.exe) PT720.800S 2018-04-10T18:35:10.000+02:00 -18.80366 -18.80365 -18.80205 -18.80205 -14.21708 -14.21707 -14.04848 -14.04847 -10.01273 -10.01271 -9.98885 -9.98883 -9.95927 -9.94136 -1.11081 -1.11056 -0.95466 -0.95441 -0.89790 -0.88499 -0.81951 -0.76836 -0.73660 -0.66903 -0.64658 -0.60477 -0.56634 -0.53202 -0.52995 -0.51619 -0.48676 -0.47944 -0.47680 -0.47089 -0.46298 -0.44597 -0.43103 -0.42927 -0.40998 -0.39442 -0.37406 -0.34952 -0.30827 -0.27146 -0.27058 -0.26769 -0.26271 -0.24585 -0.24430 -0.23149 -0.22610 -0.14730 -0.12843 -0.06037 -0.03865 0.03106 0.03826 0.04285 0.07202 0.07459 0.07668 0.10555 0.13058 0.14587 0.14666 0.15506 0.16425 0.17038 0.19205 0.21300 0.22372 0.23383 0.23776 0.25419 0.26491 0.29508 0.29974 0.30074 0.32980 0.33113 0.34821 0.35472 0.35514 0.36231 0.36505 0.37559 0.39553 0.39826 0.42742 0.43616 0.43663 0.47427 0.47475 0.49564 0.50822 0.53159 0.54582 0.55146 0.56781 0.57615 0.57760 0.60551 0.62424 0.62629 0.65305 0.67279 0.67987 0.69442 0.71268 0.72822 0.72981 0.78013 0.79038 0.80110 0.84614 0.87773 0.89592 0.89722 0.92561 0.97427 0.99762 1.00197 1.05316 1.05430 1.07230 1.08471 1.15207 1.22754 1.24978 1.31982 1.35133 1.39098 1.42870 1.46643 1.55849 1.58192 1.73328 1.76756 22.20058 22.51736 22.56311 22.62581 22.66191 22.72749 31.32873 31.35217 31.45567 31.47145 41.44718 41.45373 41.54487 41.56500 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 O O O O N N N N C C C C C C H H H H H H -0.200521 -0.200519 -0.266204 -0.266216 0.025552 0.025562 -0.659338 -0.659346 0.279712 0.279698 0.424938 0.424917 -0.564696 -0.578086 0.336276 0.226473 0.316026 0.369872 0.369885 0.316015 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 O O O O N N N N C C C C C C -0.200521 -0.200519 -0.266204 -0.266216 0.025552 0.025562 0.026559 0.026554 0.279712 0.279698 0.424938 0.424917 -0.228420 -0.351614 0.00000 -7.40444723e-05 3.45231899e+00 1.16374650e-04 2.08820029e+02 6.18284438e-04 1.46992511e+02 -3.29843672e-03 -1.07452315e-03 4.23264766e+01 -7.6342 -5.2662 -0.0006 -0.0005 0.0003 3.2179 54.6886 74.5580 98.6662 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 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 54.6763 74.5509 98.6652 141.7436 182.8778 224.5667 311.1832 328.9057 343.7302 346.7075 372.2108 400.5499 434.3801 477.6727 512.8861 520.8606 585.1468 591.8712 639.4619 645.4731 676.6009 682.0489 713.7253 744.0912 751.9668 757.3021 759.6229 817.6484 829.6967 972.2261 1025.4188 1028.9402 1106.5583 1115.1701 1179.9183 1210.6076 1253.9618 1281.5796 1323.4170 1345.2824 1364.2928 1450.1145 1503.5084 1516.4160 1542.0416 1582.3054 1600.2579 1653.1575 3132.6372 3182.8327 3389.2572 3392.1755 3639.7463 3640.3507 10.6312 13.1302 7.3470 6.4246 12.8756 4.9024 7.6387 5.9006 7.6269 4.0776 6.7975 5.6997 2.8204 8.9886 1.1533 1.2410 3.8793 7.6446 9.9172 3.7390 7.4719 3.8859 7.3778 6.3767 12.7653 1.1366 1.2510 5.6744 1.6770 1.3441 2.5022 1.8025 1.5869 5.2689 4.5233 12.1765 1.7391 1.8637 11.2497 5.2994 4.3768 6.1364 3.5925 5.0732 3.2389 1.2673 1.6733 7.7990 1.0909 1.0911 1.0558 1.0566 1.0945 1.0945 0.0187 0.0430 0.0421 0.0761 0.2537 0.1457 0.4358 0.3761 0.5309 0.2888 0.5548 0.5388 0.3135 1.2084 0.1787 0.1984 0.7826 1.5778 2.3893 0.9178 2.0153 1.0651 2.2143 2.0802 4.2529 0.3841 0.4253 2.2351 0.6802 0.7485 1.5502 1.1244 1.1448 3.8606 3.7103 10.5143 1.6112 1.8035 11.6087 5.6507 4.7998 7.6027 4.7848 6.8733 4.5377 1.8695 2.5246 12.5579 6.3073 6.5122 7.1455 7.1636 8.5426 8.5455 0.0000 0.4960 0.0000 0.0077 4.0269 3.5935 1.6536 0.0000 0.8672 6.8025 8.6673 1.2685 39.9281 0.4718 192.0186 0.0008 0.1698 6.1010 0.0001 67.7657 20.0604 17.1216 0.0000 1.5298 8.8744 0.0053 288.7240 0.0180 34.6354 26.1577 28.5172 1.6298 125.7524 5.2804 724.8509 54.8749 9.5463 87.5216 388.6335 15.6828 20.9618 0.9753 1.6803 0.4755 40.7696 113.8619 337.1134 710.0565 11.1376 20.1496 256.0392 19.7729 1.4995 132.6788 8 8 8 8 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 0.00 0.00 0.48 0.00 0.00 -0.48 0.00 0.00 -0.18 0.00 0.00 0.18 0.00 0.00 0.10 0.00 0.00 -0.10 0.00 0.00 -0.23 0.00 0.00 0.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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