Gaussian 09 GINC-KIMIK2080 CBGUSER 000074179 EM64L-G09RevD.01 6-Jun-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 186.14519999999993 0 1 AuxInfo=1/0/N:13,10,11,12,14,7,8,9,15,3,5,6,4,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.2,15.1/rA:26O1N2CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s1s3;s4;s2s3;s5;s5;s6;s7;s8;s9;s10s11;s12;s2s14;s3;s3;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26676.inp" -scrdir="/scratch/" chk=000074179.chk nprocshared=4 mem=3GB #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 000074179 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 2 3 3 3 3 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 4 6 15 4 6 16 17 5 7 8 9 10 18 11 19 12 20 13 21 13 22 14 23 24 15 25 26 1.2484 1.3445 1.352 1.5388 1.5091 1.0965 1.097 1.4542 1.3948 1.3949 1.3777 1.395 1.0852 1.3949 1.0868 1.3905 1.0842 1.3947 1.0862 1.3949 1.0861 1.3905 1.0859 1.0861 1.3855 1.084 1.0851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 6 4 4 4 6 6 16 1 1 3 4 4 7 2 2 3 5 5 10 5 5 11 6 6 12 7 7 13 8 8 13 9 9 14 10 10 11 12 12 15 2 2 14 2 3 3 3 3 3 3 4 4 4 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 15 15 15 15 6 16 17 16 17 17 3 5 5 7 8 8 3 9 9 10 18 18 11 19 19 12 20 20 13 21 21 13 22 22 14 23 23 11 24 24 15 25 25 14 26 26 115.7492 114.2868 108.99 108.2395 109.1457 107.7898 108.2244 119.4652 120.6269 119.9078 120.0149 119.9874 119.9977 116.0064 125.2689 118.7247 120.0048 122.6245 117.3707 120.0011 121.4332 118.5657 117.3012 122.2809 120.4177 119.9937 120.0389 119.9674 119.9942 120.0191 119.9866 119.7357 120.1327 120.1317 120.0084 119.9987 119.9928 117.9136 121.0035 121.0828 124.0314 115.1805 120.7881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 15 15 6 6 6 6 16 16 17 17 4 4 16 16 17 17 1 1 3 3 4 4 8 8 4 4 7 7 2 2 3 3 5 5 18 18 5 5 19 19 6 6 20 20 7 7 21 21 8 8 22 22 9 9 23 23 12 12 25 25 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 6 6 15 15 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 3 9 14 26 1 5 1 5 1 5 2 9 2 9 2 9 7 8 7 8 10 18 10 18 11 19 11 19 12 20 12 20 13 21 13 21 13 22 13 22 14 23 14 23 11 24 11 24 10 24 10 24 15 25 15 25 2 26 2 26 -179.9888 -0.0081 -0.0116 179.9919 1.3828 -178.5252 -121.0162 59.0758 121.4905 -58.4175 90.0003 -89.9818 -147.6857 32.3322 -30.3584 149.6596 -179.9092 0.102 -0.0023 -179.9911 -179.9844 -0.0376 0.0044 179.9512 179.989 -0.0119 0.0002 179.9993 0.0207 -179.8423 -179.9991 0.1379 0.0 179.9827 -179.9495 0.0332 -0.0092 -179.9998 179.9916 0.001 -0.014 -179.9701 179.8517 -0.1044 -0.0091 179.9995 -179.9918 0.0168 0.0137 -179.9949 -179.9957 -0.0043 -0.0034 -179.9844 179.9528 -0.0283 0.0171 -179.9866 179.9982 -0.0055 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 140 156 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 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 32733 LenC2= 5698 LenP2D= 19340. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 8.82D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 140 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00119 0.00266 0.01043 0.01903 0.01927 0.02136 0.02152 0.02156 0.02156 0.02157 0.02158 0.02160 0.02170 0.02215 0.02236 0.02246 0.02278 0.02304 0.02350 0.02364 0.03438 0.04515 0.06229 0.09626 0.12708 0.14781 0.15985 0.16000 0.16000 0.16001 0.16005 0.16006 0.16022 0.16295 0.21825 0.22005 0.22035 0.22170 0.22937 0.23426 0.24148 0.24842 0.25690 0.27095 0.27513 0.29466 0.33265 0.33921 0.34222 0.35170 0.35262 0.35270 0.35281 0.35325 0.35422 0.35456 0.35580 0.35895 0.37495 0.42228 0.42659 0.44274 0.45119 0.45964 0.46502 0.46727 0.47395 0.48489 0.50361 0.54079 0.56022 0.83074 RFO step: Lambda=-7.86680902D-08. 1 2 3 0.00185326 0.00000209 0.00000000 0.00000088 0.00000031 0.00000031 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 2.39010 2.58977 2.58018 2.90833 2.86463 2.09960 2.08810 2.84444 2.68645 2.68764 2.68014 2.66682 2.06887 2.66123 2.06939 2.66687 2.06537 2.67291 2.07000 2.67655 2.07004 2.67243 2.06979 2.07076 2.66908 2.06871 2.07158 2.06188 2.02031 1.86840 1.91803 1.92425 1.87060 1.85592 2.12561 2.10261 2.05485 2.14358 2.06108 2.07852 2.01239 2.13142 2.13930 2.10027 2.10297 2.07995 2.10376 2.05951 2.11992 2.07826 2.09286 2.11188 2.09646 2.09277 2.09394 2.09434 2.09448 2.09436 2.07857 2.09979 2.10481 2.09301 2.09436 2.09581 2.06348 2.11922 2.10048 2.15272 2.01964 2.11083 3.11870 -0.00953 0.00205 3.14092 0.16869 -2.98848 -1.98444 1.14158 2.29023 -0.86694 2.19845 -0.95657 -1.96119 1.16698 0.05173 -3.10329 3.10171 -0.03432 -0.02452 3.12263 -3.13521 0.00669 0.00077 -3.14051 3.13834 -0.00477 0.00209 -3.14102 0.01033 -3.11071 -3.11692 0.04522 -0.00294 3.14126 3.13834 -0.00065 -0.00277 3.13833 3.14039 -0.00169 -0.00347 -3.13945 3.11734 -0.01864 0.00226 -3.13856 3.14125 0.00043 0.00059 3.14141 -3.14051 0.00030 -0.00351 -3.14112 3.13246 -0.00515 0.00442 -3.13430 -3.14111 0.00335 -0.00012 0.00004 0.00000 0.00007 -0.00001 0.00000 -0.00002 0.00005 -0.00003 0.00001 -0.00004 0.00003 -0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00003 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00003 0.00001 -0.00004 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00010 0.00007 -0.00007 0.00004 -0.00012 -0.00005 -0.00002 0.00025 -0.00002 0.00007 -0.00004 -0.00005 0.00000 -0.00006 0.00001 -0.00008 0.00001 -0.00003 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00004 -0.00002 -0.00019 -0.00009 0.00019 0.00010 0.00001 0.00010 -0.00004 -0.00006 0.00012 -0.00016 0.00003 0.00007 -0.00004 -0.00003 -0.00005 -0.00008 0.00013 -0.00002 -0.00027 0.00028 0.00008 -0.00015 0.00007 0.00002 0.00003 -0.00005 -0.00003 0.00005 -0.00002 -0.00004 0.00001 0.00003 0.00004 -0.00006 0.00002 -0.00001 0.00006 -0.00005 0.00005 0.00002 -0.00008 0.00023 0.00000 0.00003 0.00009 -0.00008 -0.00014 -0.00018 -0.00023 -0.00004 -0.00009 0.00020 0.00042 0.00009 0.00031 0.00025 0.00047 0.00062 0.00068 0.00067 0.00073 0.00005 0.00008 -0.00001 0.00002 -0.00007 -0.00007 -0.00002 -0.00002 -0.00002 -0.00009 -0.00025 -0.00033 0.00003 0.00003 0.00000 0.00001 0.00002 0.00003 0.00002 0.00003 0.00000 -0.00001 0.00007 0.00006 -0.00002 -0.00003 -0.00003 -0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00003 0.00004 0.00004 -0.00005 -0.00011 -0.00004 -0.00010 -0.00008 0.00002 0.00001 0.00008 -0.00003 0.00003 0.00002 0.00002 -0.00004 -0.00003 -0.00004 0.00007 -0.00003 0.00001 -0.00001 0.00008 -0.00002 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00009 0.00008 -0.00011 0.00009 -0.00014 -0.00002 0.00002 0.00006 -0.00007 -0.00002 -0.00004 0.00006 0.00006 0.00004 -0.00011 -0.00003 0.00015 -0.00012 -0.00002 0.00010 -0.00008 -0.00004 0.00011 -0.00007 -0.00002 0.00005 -0.00004 -0.00001 0.00004 -0.00003 0.00001 0.00002 -0.00003 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00005 -0.00005 -0.00040 0.00014 0.00010 -0.00012 -0.00098 -0.00116 -0.00122 -0.00141 -0.00118 -0.00137 0.00068 0.00014 0.00093 0.00038 0.00087 0.00032 0.00174 0.00157 0.00192 0.00175 -0.00022 -0.00012 -0.00005 0.00006 0.00013 0.00003 -0.00004 -0.00013 -0.00027 -0.00031 0.00031 0.00026 0.00009 0.00009 -0.00001 -0.00001 0.00008 0.00005 0.00018 0.00015 0.00017 0.00018 0.00021 0.00022 -0.00005 -0.00008 -0.00005 -0.00008 -0.00004 -0.00001 -0.00001 0.00002 0.00005 0.00011 0.00005 0.00010 -0.00020 0.00004 -0.00025 -0.00001 -0.00018 0.00010 -0.00005 0.00012 -0.00016 -0.00002 0.00000 0.00027 -0.00007 0.00004 -0.00008 0.00002 -0.00003 -0.00005 0.00000 0.00000 -0.00001 -0.00003 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 -0.00003 0.00001 -0.00006 0.00008 -0.00011 -0.00020 0.00029 -0.00004 -0.00002 0.00012 0.00002 -0.00014 0.00010 -0.00019 0.00009 0.00013 0.00000 -0.00013 -0.00008 0.00007 0.00001 -0.00004 -0.00017 0.00021 0.00005 -0.00005 0.00000 0.00000 0.00009 -0.00009 -0.00004 0.00009 -0.00005 -0.00003 0.00002 0.00001 0.00005 -0.00007 0.00001 0.00000 0.00008 -0.00007 0.00005 0.00008 -0.00012 -0.00018 0.00014 0.00013 -0.00004 -0.00106 -0.00130 -0.00140 -0.00164 -0.00122 -0.00146 0.00088 0.00056 0.00101 0.00069 0.00112 0.00079 0.00236 0.00224 0.00259 0.00248 -0.00017 -0.00004 -0.00005 0.00007 0.00005 -0.00004 -0.00006 -0.00015 -0.00029 -0.00040 0.00005 -0.00006 0.00012 0.00012 -0.00001 0.00000 0.00010 0.00008 0.00019 0.00018 0.00017 0.00016 0.00028 0.00028 -0.00008 -0.00010 -0.00008 -0.00011 -0.00003 -0.00001 -0.00002 0.00001 0.00009 0.00014 0.00009 0.00014 -0.00025 -0.00007 -0.00029 -0.00012 2.38991 2.58986 2.58012 2.90846 2.86448 2.09958 2.08809 2.84471 2.68639 2.68768 2.68006 2.66684 2.06884 2.66118 2.06939 2.66687 2.06536 2.67289 2.06999 2.67655 2.07003 2.67241 2.06978 2.07075 2.66909 2.06868 2.07159 2.06183 2.02039 1.86829 1.91784 1.92454 1.87055 1.85590 2.12573 2.10263 2.05472 2.14368 2.06088 2.07861 2.01252 2.13142 2.13916 2.10019 2.10304 2.07996 2.10372 2.05934 2.12012 2.07831 2.09282 2.11188 2.09647 2.09286 2.09386 2.09431 2.09457 2.09431 2.07854 2.09981 2.10482 2.09307 2.09429 2.09583 2.06347 2.11930 2.10041 2.15276 2.01972 2.11070 3.11852 -0.00939 0.00218 3.14088 0.16762 -2.98978 -1.98584 1.13994 2.28901 -0.86840 2.19933 -0.95601 -1.96017 1.16767 0.05284 -3.10250 3.10407 -0.03208 -0.02193 3.12511 -3.13538 0.00665 0.00071 -3.14043 3.13839 -0.00481 0.00204 -3.14117 0.01004 -3.11111 -3.11687 0.04516 -0.00282 3.14138 3.13834 -0.00065 -0.00267 3.13841 3.14059 -0.00151 -0.00330 -3.13929 3.11762 -0.01836 0.00218 -3.13866 3.14117 0.00032 0.00056 3.14140 -3.14053 0.00031 -0.00342 -3.14098 3.13255 -0.00501 0.00418 -3.13437 -3.14140 0.00323 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000123 0.000018 0.007543 0.001853 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.670615e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 2 3 3 3 3 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 4 6 15 4 6 16 17 5 7 8 9 10 18 11 19 12 20 13 21 13 22 14 23 24 15 25 26 1.2648 1.3704 1.3654 1.539 1.5159 1.1111 1.105 1.5052 1.4216 1.4222 1.4183 1.4112 1.0948 1.4083 1.0951 1.4112 1.0929 1.4144 1.0954 1.4164 1.0954 1.4142 1.0953 1.0958 1.4124 1.0947 1.0962 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 6 4 4 4 6 6 16 1 1 3 4 4 7 2 2 3 5 5 10 5 5 11 6 6 12 7 7 13 8 8 13 9 9 14 10 10 11 12 12 15 2 2 14 2 3 3 3 3 3 3 4 4 4 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 15 15 15 15 6 16 17 16 17 17 3 5 5 7 8 8 3 9 9 10 18 18 11 19 19 12 20 20 13 21 21 13 22 22 14 23 23 11 24 24 15 25 25 14 26 26 118.1372 115.7554 107.0515 109.8953 110.2514 107.1773 106.3363 121.7886 120.4709 117.7345 122.8178 118.091 119.0904 115.3014 122.1212 122.5727 120.3365 120.4912 119.1723 120.5364 118.0011 121.4625 119.0755 119.9121 121.0016 120.1185 119.9071 119.9742 119.997 120.005 119.998 119.0932 120.3091 120.5969 119.9208 119.9979 120.0813 118.2285 121.4224 120.3486 123.3416 115.7168 120.9414 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 15 15 6 6 6 6 16 16 17 17 4 4 16 16 17 17 1 1 3 3 4 4 8 8 4 4 7 7 2 2 3 3 5 5 18 18 5 5 19 19 6 6 20 20 7 7 21 21 8 8 22 22 9 9 23 23 12 12 25 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 6 6 15 15 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 3 9 14 26 1 5 1 5 1 5 2 9 2 9 2 9 7 8 7 8 10 18 10 18 11 19 11 19 12 20 12 20 13 21 13 21 13 22 13 22 14 23 14 23 11 24 11 24 10 24 10 24 15 25 15 25 2 26 2 178.6885 -0.546 0.1175 179.9613 9.665 -171.2273 -113.6998 65.4079 131.2203 -49.672 125.9621 -54.8073 -112.3677 66.8629 2.9637 -177.8056 177.7151 -1.9665 -1.4049 178.9134 -179.6346 0.3835 0.0441 -179.9378 179.8137 -0.2734 0.1198 -179.9673 0.5921 -178.2304 -178.5866 2.5908 -0.1684 179.9808 179.8138 -0.037 -0.1589 179.813 179.9312 -0.0969 -0.1986 -179.8772 178.6107 -1.0679 0.1295 -179.8261 179.9802 0.0246 0.0338 179.9893 -179.9381 0.0174 -0.2011 -179.9728 179.4766 -0.2951 0.2535 -179.5824 -179.9722 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.14519999999993 AuxInfo=1/0/N:13,10,11,12,14,7,8,9,15,3,5,6,4,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.2,15.1/rA:26O1N2CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s1s3;s4;s2s3;s5;s5;s6;s7;s8;s9;s10s11;s12;s2s14;s3;s3;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.362063 0.000000 2.411715 2.421648 0.000000 1.248448 3.299800 1.538770 0.000000 2.350108 4.607490 2.591108 1.454175 0.000000 2.788721 1.344463 1.509138 2.560387 3.907487 0.000000 3.602770 5.136795 2.921839 2.467625 1.394773 4.420795 0.000000 2.790581 5.648978 3.870398 2.467379 1.394884 5.027085 2.415886 0.000000 3.386604 2.417549 2.484731 3.359910 4.689993 1.377666 5.236645 5.723629 0.000000 4.764780 6.498324 4.315971 3.746782 2.416077 5.815756 1.395006 2.789771 6.604107 0.000000 4.184413 6.910205 5.006959 3.746504 2.416030 6.288877 2.789691 1.394892 6.996469 2.415973 0.000000 4.366436 2.795177 3.749734 4.575510 5.971809 2.364080 6.583693 6.930113 1.390531 7.961995 8.250657 0.000000 4.996627 7.273779 5.185738 4.243875 2.789700 6.619952 2.415860 2.415986 7.373961 1.394677 1.394930 8.703680 0.000000 4.769649 2.417445 4.221139 5.052515 6.487219 2.712170 7.124724 7.430185 2.405244 8.518528 8.775500 1.390516 9.256657 0.000000 4.301847 1.351980 3.654060 4.481865 5.860015 2.283584 6.457146 6.824752 2.728874 7.828757 8.134497 2.378424 8.574620 1.385489 0.000000 3.117148 3.269856 1.096541 2.160633 2.861548 2.136674 2.868200 4.177037 2.612104 4.186220 5.171560 3.971148 5.175087 4.705867 4.375134 0.000000 3.111463 2.509254 1.096982 2.151240 2.845371 2.119542 2.849974 4.161532 3.318261 4.167934 5.154304 4.446007 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7.358479 7.648407 2.151433 8.708028 8.954285 1.085866 9.425597 2.151409 3.370249 4.685942 5.405111 6.989635 7.506764 2.484570 9.316423 9.722503 0.000000 6.061800 8.333727 6.241589 5.329978 3.875803 7.690956 3.400139 3.400193 8.437479 2.153938 2.154103 9.776112 1.086103 10.337825 9.643095 6.183049 6.164651 4.270643 4.283958 8.145611 2.480256 2.480674 10.484871 0.000000 5.731013 3.390721 5.304599 6.100707 7.543510 3.795848 8.206012 8.442387 3.395132 9.599203 9.801929 2.159018 10.320390 1.083988 2.155308 5.773572 5.719683 7.816562 8.234044 4.298668 10.222080 10.558421 2.493981 11.403200 0.000000 5.020820 2.062402 4.483526 5.237036 6.554707 3.249292 7.142536 7.465790 3.813178 8.476075 8.750077 3.374466 9.198637 2.153120 1.085055 5.286084 4.471875 6.774074 7.352322 4.896970 9.073831 9.524869 4.286296 10.248919 2.500530 0.000000 2.1605446 0.2619708 0.2541664 -9.91917 -9.91825 -9.91796 -9.91775 -9.91539 -9.91409 -9.91302 -9.90928 -9.90809 -9.90313 -0.95603 -0.87671 -0.80140 -0.73873 -0.72944 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.74815 -13.99213 -9.98423 -9.93907 -9.92875 -9.91917 -9.91825 -9.91796 -9.91775 -9.91539 -9.91409 -9.91302 -9.90928 -9.90809 -9.90313 -0.95603 -0.87671 -0.80140 -0.73873 -0.72944 -0.70865 -0.69392 -0.65659 -0.58919 -0.57657 -0.56399 -0.54788 -0.50842 -0.47230 -0.46003 -0.44704 -0.42969 -0.41832 -0.41322 -0.40210 -0.39398 -0.38900 -0.37590 -0.36448 -0.35494 -0.34482 -0.33969 -0.32329 -0.31483 -0.31324 -0.30938 -0.25898 -0.24419 -0.24030 -0.23753 -0.20368 -0.19798 -0.09397 -0.05578 -0.04768 -0.04095 -0.00049 0.08343 0.08661 0.09651 0.10939 0.11438 0.12492 0.12882 0.13217 0.13463 0.14509 0.15637 0.16551 0.16699 0.17581 0.19408 0.20346 0.20809 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-0.05726 0.00915 -0.16206 -0.81738 0.50662 -0.07752 -0.37697 -0.45708 0.25629 -0.49298 -0.43690 -0.37886 0.82476 0.88151 0.94825 0.45037 0.90539 -0.30524 1.30931 -0.22852 0.67246 0.15002 -0.05259 -0.09860 0.45926 -0.56513 0.47725 0.52243 0.13480 -0.73747 -0.08292 -0.97672 0.13577 0.62352 0.45034 -0.57784 -1.08544 -0.21492 -0.54901 -0.21239 0.16723 -2.23747 -0.40746 -0.89634 1.63953 0.43137 -1.37711 -0.68983 -1.47548 -0.60069 -0.22787 -0.57640 -0.56063 0.36589 0.77021 -0.26262 -0.16266 -0.69309 0.67802 -0.08665 0.32899 0.19001 -0.56432 -0.30007 0.57863 -0.53322 0.25327 0.76070 0.07068 -0.04299 1.99817 0.01020 0.20467 0.98731 -2.22257 -0.84862 -2.13181 0.18782 -1.15176 0.31207 -1.25486 -1.54600 -1.60745 0.02257 -0.05420 -0.03412 0.01422 -0.06994 -0.02800 0.07797 0.00698 -0.02018 0.00449 -0.00530 0.00410 -0.01132 -0.00655 -0.09445 0.00177 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13251 0.85917 0.97490 0.86380 1.32041 1.10993 0.94644 0.41531 0.23824 0.34157 1.15976 0.83027 0.89383 0.73243 0.99654 0.84514 1.09383 0.00961 0.26363 0.16910 1.17418 0.81400 0.72351 0.72036 0.87756 0.90248 0.93914 0.11344 0.17901 0.21551 1.17459 0.81369 0.79465 0.33621 0.93622 0.87321 0.67094 0.02871 0.06333 0.18169 1.17429 0.81380 0.75908 0.40486 0.92037 0.93499 0.79460 -0.09967 -0.25157 0.22593 1.17436 0.81389 0.76809 0.34407 0.90808 0.77475 0.90028 -0.08723 0.17389 0.03609 1.17434 0.81395 0.75434 0.55319 0.94376 0.94326 0.74745 0.03539 0.13423 0.23622 1.17436 0.81398 0.75644 0.53991 0.93080 0.96268 0.73123 0.06243 0.18248 0.20666 1.17431 0.81402 0.75491 0.49704 0.92496 0.78310 0.94547 0.04330 0.22207 0.16539 1.17437 0.81406 0.75389 0.52137 0.92764 0.94489 0.75656 0.00507 0.12894 0.23908 1.17438 0.81411 0.75625 0.51538 0.93605 0.93710 0.75328 0.03412 0.06855 0.24137 1.17440 0.81409 0.76079 0.49267 0.92600 0.74660 0.94655 0.03614 0.21499 0.08569 1.17441 0.81410 0.76038 0.51128 0.95148 0.92561 0.73955 0.15230 -0.03526 0.23173 1.17434 0.81413 0.75582 0.49053 0.94074 0.78009 0.92286 0.15340 0.23513 -0.08240 1.17438 0.81411 0.77131 0.47582 0.87431 0.75949 0.97212 0.14624 0.21313 0.18594 0.51286 0.25467 0.50809 0.22711 0.52277 0.21826 0.51367 0.20357 0.51937 0.23339 0.52021 0.24357 0.51972 0.24103 0.52043 0.23901 0.51986 0.24078 0.51816 0.24448 0.52264 0.23139 -1.0750 -2.1510 -2.0769 3.1774 -62.3441 -86.5772 -87.4505 1.8585 -3.7561 1.1249 16.4464 -7.7866 -8.6599 1.8585 -3.7561 1.1249 5.0318 -3.6000 -7.1873 -28.4583 19.3504 -1.9472 22.6916 4.2343 1.1751 -0.1813 -4174.3804 -457.1082 -318.6015 67.5089 2.1256 -9.3451 0.1869 -12.6289 1.2554 -884.8604 -891.1239 -144.9993 1.9214 1.9283 4.2221 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.14519999999993 AuxInfo=1/0/N:13,10,11,12,14,7,8,9,15,3,5,6,4,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.2,15.1/rA:26O1N2CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s1s3;s4;s2s3;s5;s5;s6;s7;s8;s9;s10s11;s12;s2s14;s3;s3;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.988620 0.000000 2.453384 2.439631 0.000000 1.264785 3.626069 1.539024 0.000000 2.407518 4.848923 2.605837 1.505210 0.000000 2.885897 1.370445 1.515899 2.587290 3.953995 0.000000 3.705067 5.202082 2.996751 2.570227 1.421609 4.500713 0.000000 2.821368 6.029541 3.899517 2.510872 1.422239 5.092891 2.451480 0.000000 2.989524 2.440602 2.573786 3.183105 4.654456 1.418269 5.424518 5.586192 0.000000 4.864640 6.571262 4.407879 3.855969 2.457455 5.910538 1.411219 2.825972 6.813623 0.000000 4.229389 7.241412 5.063554 3.815564 2.457892 6.371027 2.829080 1.408261 6.941352 2.450579 0.000000 4.187760 2.833724 3.851106 4.519796 6.012089 2.438942 6.780597 6.901301 1.411247 8.179474 8.277814 0.000000 5.076642 7.476316 5.270523 4.343333 2.839002 6.717841 2.448558 2.446168 7.472759 1.414446 1.416370 8.844347 0.000000 5.028667 2.445207 4.302063 5.197800 6.650214 2.788102 7.276732 7.638699 2.435646 8.682592 8.985618 1.414192 9.451239 0.000000 4.898933 1.365371 3.703303 4.786087 6.109471 2.346738 6.550280 7.212727 2.768467 7.926551 8.479442 2.425773 8.795492 1.412414 0.000000 3.099760 3.128207 1.111060 2.146130 2.882053 2.167575 2.981655 4.205555 2.938205 4.325718 5.244018 4.234966 5.294853 4.803902 4.312492 0.000000 3.220354 2.435560 1.104973 2.178758 2.811384 2.123273 2.819651 4.164062 3.443065 4.159757 5.164547 4.560893 5.165003 4.710473 3.800625 1.773713 0.000000 4.065191 4.653649 2.628560 2.811358 2.190660 4.099314 1.094800 3.449779 5.159556 2.167097 3.923801 6.460863 3.434653 6.832707 6.011371 2.460531 2.248865 0.000000 2.453395 6.135742 4.198703 2.669654 2.164339 5.141594 3.432831 1.095073 5.410418 3.920740 2.189110 6.637153 3.448736 7.455947 7.190541 4.619784 4.627577 4.341968 0.000000 2.639174 3.418981 2.799381 3.004191 4.392771 2.179908 5.279582 5.170233 1.092948 6.603497 6.515330 2.185186 7.136795 3.435793 3.860669 2.957355 3.844266 5.166041 4.919106 0.000000 5.835628 7.080922 5.037135 4.742429 3.448890 6.536947 2.175530 3.921367 7.525677 1.095396 3.443308 8.870719 2.179155 9.290210 8.445969 4.838992 4.647141 2.491033 5.016118 7.379440 0.000000 4.879185 8.158862 6.032826 4.684320 3.449608 7.264335 3.924498 2.173939 7.730371 3.443186 1.095420 9.031468 2.181164 9.788413 9.350555 6.246057 6.182379 5.019207 2.527657 7.239468 4.348373 0.000000 4.734438 3.928989 4.748115 5.244039 6.728535 3.437197 7.585656 7.497175 2.179773 8.961876 8.885338 1.095286 9.543184 2.185497 3.428132 5.037315 5.552753 7.333378 7.123388 2.527012 9.694058 9.568609 0.000000 6.147916 8.526366 6.339448 5.439051 3.934801 7.798900 3.440766 3.439001 8.564292 2.179744 2.182373 9.938596 1.095800 10.537619 9.854805 6.321520 6.182959 4.336517 4.358029 8.213505 2.509580 2.513294 10.633213 0.000000 6.027351 3.424208 5.395015 6.269168 7.728803 3.882123 8.365930 8.684666 3.439806 9.770084 10.041730 2.193754 10.532201 1.094714 2.180773 5.878710 5.767616 7.910035 8.452746 4.361121 10.370056 10.820954 2.542428 11.618675 0.000000 5.829980 2.089240 4.528736 5.649081 6.880300 3.318108 7.208704 8.002458 3.863955 8.539396 9.216267 3.431518 9.457225 2.188339 1.096233 5.150247 4.403205 6.607052 8.026792 4.955609 8.982263 10.099944 4.354499 10.487573 2.529176 0.000000 2.0680456 0.2572319 0.2377388 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= 168 168 169 169 169 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 32733 LenC2= 5668 LenP2D= 19164. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.00D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 168 168 168 168 168 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -630.868060384549 -630.944639646693 -0.076579262143 -631.008276962346 -0.063637315653 -630.603951409501 0.404325552845 -631.067165276884 -0.463213867383 -631.100004941319 -0.032839664436 -631.100202757833 -0.000197816513 -631.100244901052 -0.000042143219 -631.100254375799 -0.000009474747 -631.100242183994 0.000012191805 -631.100241738526 0.000000445468 -631.100242439414 -0.000000700888 -631.100242439810 -0.000000000396 -631.100242468733 -0.000000028923 -631.100242470040 -0.000000001307 -631.100242470076 -0.000000000036 -631.100242470063 0.000000000013 -631.100242470086 -0.000000000022 -631.100242470 18 6.288691719560e+02 -3.199055684271e+03 1.074217819497e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 402653184 MDV= 291858886 LenX= 291858886 LenY= 291828861 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.22925203e-01 -8.46263378e-01 -8.17121424e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.009684347 0.024816019 0.000119328 0.003583037 -0.000452546 0.010564225 -0.001797385 -0.002035268 0.003114268 0.024008167 -0.004009197 -0.000421370 0.003242379 -0.008490936 -0.000143182 -0.043446431 -0.008952678 0.005072818 -0.007603319 -0.016222706 -0.000745506 -0.009797254 0.016676184 0.000664430 0.012518067 0.004317909 -0.017161467 -0.002932972 -0.010812591 -0.000521324 -0.003370543 0.009421974 0.000347145 0.010596823 0.003844305 -0.019453663 -0.013401363 -0.003261745 0.000044227 0.013491631 0.003816358 -0.002656866 0.000947637 -0.000609087 0.022830340 -0.003871944 -0.004735434 -0.004415031 -0.002593869 -0.004528195 0.003780167 0.006712222 -0.002167320 0.000062732 0.007496087 0.002591410 0.000105187 -0.005093811 -0.000741812 -0.004345148 -0.002332741 -0.005910822 -0.000149355 -0.003826818 0.005057932 0.000260977 0.003790503 0.001292987 -0.005716897 -0.006655789 -0.001153470 0.000050910 0.006599108 0.001604425 0.001595846 0.004054231 0.000644304 0.007117211 0.043446431 0.009392902 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -631.112800187871 -631.112848154504 -0.000047966633 -631.112847749093 0.000000405411 -631.112848420226 -0.000000671134 -631.112848524588 -0.000000104362 -631.112848536969 -0.000000012381 -631.112848537639 -0.000000000670 -631.112848537682 -0.000000000043 -631.112848537680 0.000000000002 -631.112848538 9 6.279168415337e+02 -3.169222183867e+03 1.059847494803e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 402653184 MDV= 291858886 LenX= 291858886 LenY= 291828861 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.758539 -13.995786 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0.448314 0.465700 0.481699 0.488305 0.490638 0.524203 0.534688 0.561058 0.578428 0.584845 0.596699 0.600915 0.612779 0.626914 0.640810 0.655549 0.663735 0.686010 0.702558 0.740215 0.761055 0.799486 0.803852 0.836491 0.883332 0.890252 0.894406 0.901130 0.931327 0.943095 0.952593 0.965480 0.991098 0.998016 1.027245 1.045064 1.100482 1.119776 1.128947 1.164288 1.174400 1.198680 1.272762 1.282647 1.301054 1.358572 1.452611 1.467205 1.485557 1.673552 22.274558 22.395413 22.489745 22.500973 22.539952 22.550790 22.590414 22.625213 22.660634 22.672330 22.683925 22.734116 22.763031 31.535856 41.542224 29.116905 22.046110 15.956052 15.955533 15.955678 15.953635 15.954478 15.956050 15.955503 15.955876 15.955686 15.954522 15.955461 15.953808 15.954287 2.618942 1.824715 1.510613 1.633028 1.649310 1.637731 1.621572 1.616797 1.604220 1.546766 1.487150 1.578532 1.350037 1.172756 1.204704 1.346307 1.335706 1.351290 1.403228 1.305992 1.345757 1.196820 1.387806 1.763670 1.239148 1.344778 1.112600 1.432335 1.506931 1.576982 1.470699 1.306311 1.201474 1.274332 1.225501 2.254789 1.939507 1.740933 1.626136 1.393194 1.454900 1.706742 1.678829 1.227328 1.711757 1.323185 1.268692 1.275217 1.239163 1.235623 1.183209 1.316386 1.331623 1.328803 1.313488 1.350112 1.456669 1.439487 1.349044 1.140821 1.107664 1.188550 1.242460 1.261990 1.514476 1.349322 1.497785 1.514266 1.417873 1.361294 1.488124 1.502206 1.884031 1.530265 1.448699 1.588895 1.886050 1.926267 1.536117 1.597540 1.663203 1.704082 1.550090 1.737162 1.822371 1.998881 2.020545 1.904010 2.294638 1.838711 2.032593 2.012839 2.064363 1.833158 1.561118 2.192182 2.014603 2.608154 2.196207 2.470096 2.343644 2.292772 2.330798 2.948180 3.269327 2.087532 1.945638 2.179367 2.194111 2.079617 2.705033 2.264243 2.287684 2.607844 2.382237 2.654897 2.855168 2.894220 2.924480 2.882736 2.790987 2.925681 2.915010 3.012078 2.912635 2.738585 2.836925 2.989131 2.684898 2.777469 2.571750 2.740351 2.585428 2.700311 2.688897 2.846211 2.697031 3.083191 2.979579 3.161448 3.368531 5.141615 57.411393 57.405943 57.412979 57.409160 57.405720 57.405752 57.399968 57.397410 57.395694 57.383012 57.397923 57.383408 57.380278 80.069078 105.844338 6.279168415337D+02 PT2037.300S Tue Jun 6 10:52:20 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O N C C C C C C C C C C C C C H H H H H H H H H H H -0.202270 0.005859 -0.659201 0.126757 0.323318 0.193736 -0.336133 -0.360975 -0.324573 -0.265885 -0.230583 -0.197930 -0.225586 -0.184637 -0.386842 0.232473 0.264799 0.258963 0.282763 0.247237 0.236217 0.239249 0.240559 0.239353 0.237359 0.245972 0.00000 -9.92815 -9.92542 -9.92504 -9.92226 -9.92179 -9.92048 -9.91831 -9.91497 -9.91294 -9.91184 -0.95460 -0.86319 -0.79180 -0.72917 -0.72418 -0.70097 -0.68982 -0.65555 -0.58442 -0.56940 -0.56112 -0.54557 -0.50403 -0.47008 -0.45666 -0.44025 -0.42612 -0.41879 -0.41144 -0.39946 -0.39501 -0.38755 -0.37319 -0.36535 -0.35436 -0.34196 -0.33665 -0.32703 -0.31901 -0.31165 -0.31061 -0.25649 -0.24338 -0.23980 -0.23168 -0.20890 -0.20094 -0.10012 -0.05728 -0.05185 -0.04709 -0.01262 0.07821 0.08161 0.09596 0.10071 0.10945 0.11982 0.12066 0.12879 0.13197 0.13912 0.15465 0.15661 0.15957 0.17250 0.19021 0.19751 0.20337 0.21016 0.21660 0.23020 0.24227 0.24900 0.26402 0.26785 0.27106 0.27680 0.29198 0.29452 0.31109 0.31673 0.32237 0.33065 0.33647 0.34289 0.34562 0.35585 0.36165 0.36507 0.36985 0.37600 0.38071 0.38469 0.39362 0.39614 0.40563 0.41320 0.41559 0.42291 0.42621 0.44338 0.44831 0.46570 0.48170 0.48830 0.49064 0.52420 0.53469 0.56106 0.57843 0.58484 0.59670 0.60091 0.61278 0.62691 0.64081 0.65555 0.66373 0.68601 0.70256 0.74021 0.76106 0.79949 0.80385 0.83649 0.88333 0.89025 0.89441 0.90113 0.93133 0.94309 0.95259 0.96548 0.99110 0.99802 1.02725 1.04506 1.10048 1.11978 1.12895 1.16429 1.17440 1.19868 1.27276 1.28265 1.30105 1.35857 1.45261 1.46721 1.48556 1.67355 22.27456 22.39541 22.48975 22.50097 22.53995 22.55079 22.59041 22.62521 22.66063 22.67233 22.68393 22.73412 22.76303 31.53586 41.54222 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.75854 -13.99579 -9.99633 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5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13254 0.85914 0.97628 0.87020 1.31836 1.08290 0.96362 0.42198 0.24576 0.34393 1.15979 0.83029 0.89100 0.74586 0.98009 0.90373 1.03335 0.00564 0.29541 0.20157 1.17420 0.81406 0.72156 0.71527 0.87175 0.89724 0.94074 0.09852 0.16258 0.23545 1.17466 0.81374 0.79219 0.36778 0.92370 0.85232 0.67132 0.03362 0.06266 0.17314 1.17438 0.81387 0.75337 0.47061 0.89772 0.91301 0.79016 -0.09373 -0.22088 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charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O N C C C C C C C C C C C C C H H H H H H H H H H H -0.214719 -0.046722 -0.631370 0.134873 0.294084 0.164765 -0.332341 -0.349498 -0.278257 -0.249644 -0.226981 -0.197208 -0.221576 -0.176174 -0.375960 0.246025 0.274773 0.248513 0.278252 0.252051 0.231905 0.234238 0.237138 0.234312 0.229815 0.239703 0.00000 -4.91678737e-01 -5.83462975e-01 -4.28861279e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2497 -1.4830 -1.0901 2.2247 -62.6653 -87.2580 -88.8196 3.3932 -3.4440 -0.7252 16.9157 -7.6771 -9.2386 3.3932 -3.4440 -0.7252 1.9639 3.8421 8.3964 -26.2794 20.4801 8.2695 17.8536 7.5359 5.1790 1.3955 -4325.2197 -500.9488 -322.7893 65.7058 -8.0958 14.3164 89.9381 -20.8026 88.3443 -923.7495 -942.3407 -145.0080 -37.0917 -15.5974 12.6555 0 -631.1128485 7.756E-9 3.644E-5 12.5763966,-5.7077107,-6.8686859,2.522772,-2.5605085,-0.5391479 C01 [X(C13H11N1O1)] -0.4916787 -0.583463 -0.4288613 @ -0.000033176 -0.000112729 0.000039354 0.000030091 -0.000010529 0.000025138 0.000076827 -0.000072017 -0.000029029 0.000027479 0.000191247 -0.000026043 -0.000082765 -0.000072847 0.000004459 -0.000007327 0.000044247 0.000001332 0.000084196 0.000037207 0.000003098 0.000000826 0.000019951 -0.000027108 -0.000070635 -0.000020640 0.000010223 -0.000033416 -0.000008769 0.000008091 0.000010930 0.000018858 -0.000004431 0.000024277 0.000002687 0.000000308 0.000007624 -0.000015829 0.000005858 0.000018204 0.000008579 -0.000017842 -0.000020448 -0.000015384 -0.000000769 -0.000025850 0.000009109 -0.000004530 0.000009519 0.000018277 -0.000009805 -0.000023197 0.000000429 0.000003188 0.000000161 -0.000006874 0.000002948 0.000014841 -0.000016149 0.000003512 -0.000007885 0.000008504 0.000003965 -0.000005538 -0.000011990 -0.000000574 0.000000763 0.000000395 0.000002375 0.000003260 -0.000004298 -0.000000141 -0.000013040 0.000002172 0.000007866 0.000014278 0.000006393 -0.000001443 186.14519999999993 AuxInfo=1/0/N:13,10,11,12,14,7,8,9,15,3,5,6,4,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.2,15.1/rA:26O1N2CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s1s3;s4;s2s3;s5;s5;s6;s7;s8;s9;s10s11;s12;s2s14;s3;s3;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000074179 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C13H11NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 186.14519999999993 0 1 AuxInfo=1/0/N:13,10,11,12,14,7,8,9,15,3,5,6,4,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.2,15.1/rA:26O1N2CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s1s3;s4;s2s3;s5;s5;s6;s7;s8;s9;s10s11;s12;s2s14;s3;s3;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2761.inp" -scrdir="/scratch/" chk=000074179-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000074179 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000186 0.000041 0.058720 0.018572 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.556590e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 850.3449906077 172 404 172 52 52 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 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.14519999999993 AuxInfo=1/0/N:13,10,11,12,14,7,8,9,15,3,5,6,4,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.2,15.1/rA:26O1N2CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s1s3;s4;s2s3;s5;s5;s6;s7;s8;s9;s10s11;s12;s2s14;s3;s3;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.988619 0.000000 2.453384 2.439631 0.000000 1.264785 3.626069 1.539025 0.000000 2.407517 4.848922 2.605838 1.505210 0.000000 2.885898 1.370445 1.515899 2.587290 3.953995 0.000000 3.705067 5.202081 2.996750 2.570226 1.421609 4.500713 0.000000 2.821368 6.029540 3.899517 2.510873 1.422238 5.092891 2.451480 0.000000 2.989524 2.440602 2.573786 3.183106 4.654456 1.418269 5.424518 5.586192 0.000000 4.864639 6.571261 4.407879 3.855968 2.457455 5.910537 1.411218 2.825971 6.813622 0.000000 4.229389 7.241412 5.063554 3.815564 2.457892 6.371027 2.829081 1.408261 6.941352 2.450580 0.000000 4.187760 2.833724 3.851107 4.519797 6.012090 2.438943 6.780597 6.901302 1.411248 8.179474 8.277815 0.000000 5.076642 7.476316 5.270523 4.343333 2.839002 6.717841 2.448558 2.446168 7.472759 1.414446 1.416371 8.844348 0.000000 5.028667 2.445207 4.302062 5.197800 6.650214 2.788102 7.276731 7.638699 2.435646 8.682591 8.985618 1.414191 9.451238 0.000000 4.898933 1.365371 3.703303 4.786087 6.109471 2.346738 6.550280 7.212727 2.768467 7.926551 8.479442 2.425773 8.795492 1.412414 0.000000 3.099760 3.128207 1.111060 2.146130 2.882054 2.167574 2.981655 4.205556 2.938204 4.325717 5.244018 4.234966 5.294853 4.803901 4.312492 0.000000 3.220355 2.435560 1.104974 2.178758 2.811385 2.123273 2.819651 4.164062 3.443065 4.159757 5.164548 4.560894 5.165003 4.710473 3.800625 1.773714 0.000000 4.065192 4.653649 2.628560 2.811358 2.190661 4.099314 1.094800 3.449780 5.159556 2.167096 3.923802 6.460864 3.434653 6.832707 6.011371 2.460531 2.248865 0.000000 2.453395 6.135742 4.198703 2.669654 2.164339 5.141594 3.432831 1.095074 5.410418 3.920740 2.189110 6.637153 3.448737 7.455947 7.190541 4.619784 4.627578 4.341969 0.000000 2.639173 3.418981 2.799382 3.004191 4.392771 2.179909 5.279582 5.170233 1.092949 6.603496 6.515331 2.185187 7.136795 3.435793 3.860669 2.957355 3.844267 5.166041 4.919106 0.000000 5.835627 7.080922 5.037135 4.742428 3.448890 6.536946 2.175530 3.921366 7.525676 1.095396 3.443308 8.870719 2.179154 9.290209 8.445969 4.838992 4.647140 2.491032 5.016117 7.379440 0.000000 4.879184 8.158861 6.032826 4.684319 3.449607 7.264334 3.924498 2.173938 7.730371 3.443186 1.095419 9.031468 2.181164 9.788413 9.350555 6.246057 6.182379 5.019207 2.527657 7.239467 4.348372 0.000000 4.734439 3.928989 4.748116 5.244039 6.728536 3.437198 7.585656 7.497176 2.179773 8.961876 8.885339 1.095286 9.543185 2.185498 3.428132 5.037315 5.552753 7.333379 7.123389 2.527013 9.694058 9.568609 0.000000 6.147916 8.526366 6.339448 5.439050 3.934801 7.798900 3.440766 3.439000 8.564292 2.179744 2.182373 9.938597 1.095800 10.537619 9.854805 6.321520 6.182959 4.336518 4.358029 8.213505 2.509581 2.513294 10.633214 0.000000 6.027352 3.424208 5.395016 6.269168 7.728804 3.882123 8.365930 8.684667 3.439806 9.770083 10.041730 2.193755 10.532201 1.094715 2.180773 5.878710 5.767617 7.910036 8.452746 4.361121 10.370056 10.820954 2.542429 11.618675 0.000000 5.829980 2.089241 4.528737 5.649081 6.880300 3.318108 7.208704 8.002458 3.863955 8.539396 9.216268 3.431518 9.457225 2.188338 1.096232 5.150247 4.403205 6.607052 8.026792 4.955609 8.982262 10.099944 4.354498 10.487573 2.529176 0.000000 C13H11NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.14519999999993 AuxInfo=1/0/N:13,10,11,12,14,7,8,9,15,3,5,6,4,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.2,15.1/rA:26O1N2CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s1s3;s4;s2s3;s5;s5;s6;s7;s8;s9;s10s11;s12;s2s14;s3;s3;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 2.0680455 0.2572319 0.2377388 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 32733 LenC2= 5668 LenP2D= 19164. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.00D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 168 168 168 168 168 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -630.895131005653 -630.879822926591 0.015308079062 -631.035363551140 -0.155540624549 -631.053223165167 -0.017859614027 -631.109067524248 -0.055844359082 -631.112357193161 -0.003289668912 -631.112722704312 -0.000365511151 -631.112790236440 -0.000067532128 -631.112795311894 -0.000005075453 -631.112825507396 -0.000030195503 -631.112825432604 0.000000074792 -631.112825655197 -0.000000222593 -631.112825684542 -0.000000029346 -631.112825700420 -0.000000015878 -631.112825701574 -0.000000001153 -631.112825701619 -0.000000000046 -631.112825701622 -0.000000000003 -631.112825702 17 6.279169736024e+02 -3.169222434414e+03 1.059847644503e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383355. IVT= 109702 IEndB= 109702 NGot= 939524096 MDV= 828729514 LenX= 828729514 LenY= 828699489 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= 14878 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113281474. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 7.70D-15 1.23D-09 XBig12= 4.36D+02 1.03D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.70D-15 1.23D-09 XBig12= 1.11D+02 2.04D+00. 78 vectors produced by pass 2 Test12= 7.70D-15 1.23D-09 XBig12= 3.96D-01 7.63D-02. 78 vectors produced by pass 3 Test12= 7.70D-15 1.23D-09 XBig12= 1.09D-04 1.39D-03. 59 vectors produced by pass 4 Test12= 7.70D-15 1.23D-09 XBig12= 3.79D-08 2.23D-05. 10 vectors produced by pass 5 Test12= 7.70D-15 1.23D-09 XBig12= 5.46D-12 2.85D-07. 2 vectors produced by pass 6 Test12= 7.70D-15 1.23D-09 XBig12= 1.05D-15 2.50D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 383 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 223.705 -9.092 134.361 5.715 1.183 78.364 379.520 -35.020 304.938 16.223 2.347 139.310 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1151.100S Tue Jun 6 19:44:04 2017 -18.75854 -13.99579 -9.99633 -9.94675 -9.93394 -9.92814 -9.92541 -9.92503 -9.92225 -9.92179 -9.92047 -9.91830 -9.91497 -9.91294 -9.91184 -0.95460 -0.86319 -0.79180 -0.72917 -0.72418 -0.70097 -0.68982 -0.65554 -0.58442 -0.56940 -0.56112 -0.54556 -0.50403 -0.47008 -0.45666 -0.44025 -0.42612 -0.41879 -0.41144 -0.39946 -0.39501 -0.38755 -0.37319 -0.36535 -0.35436 -0.34197 -0.33665 -0.32703 -0.31901 -0.31165 -0.31060 -0.25649 -0.24338 -0.23980 -0.23167 -0.20890 -0.20094 -0.10012 -0.05728 -0.05185 -0.04708 -0.01262 0.07821 0.08162 0.09596 0.10070 0.10945 0.11983 0.12067 0.12880 0.13197 0.13912 0.15465 0.15660 0.15957 0.17250 0.19022 0.19752 0.20339 0.21016 0.21662 0.23020 0.24228 0.24903 0.26402 0.26787 0.27108 0.27681 0.29202 0.29452 0.31114 0.31674 0.32237 0.33065 0.33647 0.34286 0.34563 0.35584 0.36165 0.36505 0.36985 0.37600 0.38073 0.38468 0.39364 0.39618 0.40566 0.41322 0.41556 0.42293 0.42621 0.44339 0.44831 0.46569 0.48168 0.48831 0.49066 0.52421 0.53469 0.56105 0.57843 0.58485 0.59669 0.60091 0.61277 0.62690 0.64079 0.65556 0.66377 0.68602 0.70257 0.74020 0.76105 0.79951 0.80386 0.83649 0.88334 0.89025 0.89441 0.90114 0.93133 0.94310 0.95259 0.96548 0.99114 0.99803 1.02727 1.04508 1.10049 1.11977 1.12894 1.16430 1.17440 1.19870 1.27277 1.28268 1.30106 1.35858 1.45261 1.46719 1.48555 1.67355 22.27456 22.39542 22.48975 22.50098 22.53996 22.55079 22.59042 22.62521 22.66064 22.67233 22.68393 22.73412 22.76304 31.53585 41.54222 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O N C C C C C C C C C C C C C H H H H H H H H H H H -0.214789 -0.046719 -0.631424 0.135055 0.294238 0.164796 -0.332454 -0.349603 -0.278246 -0.249694 -0.227032 -0.197203 -0.221564 -0.176171 -0.376000 0.246047 0.274759 0.248557 0.278283 0.252033 0.231920 0.234244 0.237130 0.234298 0.229836 0.239704 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O N C C C C C C C C C C C C C -0.214789 -0.046719 -0.110618 0.135055 0.294238 0.164796 -0.083897 -0.071320 -0.026214 -0.017774 0.007213 0.039927 0.012734 0.053665 -0.136297 0.00000 4.92548195e-01 -2.81640132e-01 6.66309336e-01 2.23704627e+02 -9.09179246e+00 1.34361324e+02 5.71524982e+00 1.18308017e+00 7.83641834e+01 -6.6074 -5.2699 -0.0009 -0.0007 -0.0003 7.3691 24.2089 31.4903 63.1036 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.1292 31.3979 63.0958 80.1805 149.4524 163.1969 221.6109 295.0769 326.0460 398.7061 406.0762 411.6393 444.6396 472.6398 569.9535 581.1046 613.1214 616.1003 665.1948 696.2461 739.9011 751.6750 771.5019 803.6245 838.9413 858.6409 894.7542 921.2738 952.5069 960.0433 968.2686 987.5248 989.6089 991.5091 998.4285 1011.4155 1027.6336 1042.9273 1083.7133 1086.9657 1160.4911 1169.6369 1173.5776 1189.9281 1206.8398 1240.8920 1287.1661 1316.0942 1319.7373 1331.3393 1387.6262 1413.4052 1429.4565 1435.9772 1459.6208 1479.3941 1566.4140 1571.9008 1585.1286 1600.3507 1613.8081 2965.8735 3050.3351 3126.8257 3129.2883 3139.0499 3140.5631 3150.3648 3159.5060 3163.1889 3169.8606 3177.9348 5.2338 4.1893 4.6190 4.7183 4.9345 5.0576 4.5668 4.2018 3.3237 2.8279 3.3666 3.4211 6.7707 3.1768 2.8580 5.4571 6.4972 6.9589 5.7747 1.8181 3.7251 1.3440 1.7929 4.1840 4.2381 1.2536 1.3246 1.8117 1.5356 2.4625 2.9031 4.1686 6.2395 1.3937 1.3443 1.3475 2.0228 2.3169 1.6630 1.6014 1.1624 1.1007 1.0711 1.1277 1.9781 3.0458 1.8644 1.8387 2.4438 1.8906 9.1507 1.8457 1.1744 2.2337 2.3050 2.1749 5.8149 6.6332 5.7720 6.7202 6.7658 1.0655 1.0918 1.0878 1.0851 1.0881 1.0903 1.0925 1.0960 1.0968 1.1013 1.0990 0.0018 0.0024 0.0108 0.0179 0.0649 0.0794 0.1321 0.2156 0.2082 0.2649 0.3271 0.3416 0.7887 0.4181 0.5470 1.0857 1.4390 1.5563 1.5055 0.5193 1.2015 0.4474 0.6287 1.5920 1.7574 0.5446 0.6248 0.9059 0.8208 1.3372 1.6036 2.3952 3.6002 0.8073 0.7896 0.8121 1.2586 1.4848 1.1507 1.1148 0.9224 0.8872 0.8691 0.9408 1.6975 2.7632 1.8199 1.8764 2.5078 1.9743 10.3812 2.1724 1.4139 2.7138 2.8933 2.8045 8.4063 9.6565 8.5448 10.1405 10.3819 5.5221 5.9854 6.2659 6.2606 6.3170 6.3358 6.3882 6.4464 6.4662 6.5199 6.5392 1.3112 1.0806 1.7895 4.1305 0.0886 3.8461 3.3239 8.5151 3.6199 0.0488 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