Gaussian 09 GINC-KIMIK2026 CBGUSER 000095795 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 176.08589999999992 0 1 AuxInfo=1/0/N:12,11,10,9,8,7,13,6,5,1,2,3,4/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1/rA:19OO1O1O1NNC3C3C3C3C3C3C3HHHHHH/rB:;;;s3s4;;;s5s7;s6s7;s8;s9;s10s11;s1s2s7;s10;s11;s12;s6;s6;s1;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2694.inp" -scrdir="/scratch/" chk=000095795.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000095795 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 2 2 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 2 3 4 5 6 6 6 7 7 7 8 9 10 10 11 11 12 13 19 13 5 5 8 9 17 18 8 9 13 10 11 12 14 12 15 16 1.3586 0.981 1.2311 1.2533 1.2531 1.4233 1.413 1.0116 1.0106 1.3948 1.3949 1.4618 1.3949 1.395 1.3949 1.087 1.3948 1.087 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 3 3 4 9 9 17 8 8 9 5 5 7 6 6 7 8 8 12 9 9 12 10 10 11 1 1 2 1 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 19 4 8 8 17 18 18 9 13 13 7 10 10 7 11 11 12 14 14 12 15 15 11 16 16 2 7 7 111.8694 122.2927 118.8445 118.8628 119.7075 120.8327 119.4597 120.0035 120.2247 119.7718 121.2554 118.7466 119.998 121.0478 118.9552 119.997 120.0024 122.3101 117.6876 119.9994 120.78 119.2206 119.9996 120.0285 119.9719 122.6692 112.1877 125.1431 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 3 3 4 4 17 17 18 18 9 9 13 13 8 8 13 13 8 8 9 9 5 5 7 7 6 6 7 7 8 8 14 14 9 9 15 15 1 1 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 8 8 8 8 9 9 9 9 8 8 8 8 9 9 9 9 13 13 13 13 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 2 7 7 10 7 10 7 11 7 11 5 10 5 10 6 11 6 11 1 2 1 2 12 14 12 14 12 15 12 15 11 16 11 16 10 16 10 16 -0.0501 -179.9979 -179.9636 -0.0033 0.0184 179.9786 -179.9635 0.0477 -0.0955 179.9157 179.9646 0.0048 -0.021 -179.9808 -179.9936 -0.0049 -0.0079 179.9808 -90.0701 89.9837 89.9443 -90.0019 -179.956 0.0302 0.0047 179.9909 179.9843 -0.0116 -0.0046 179.9995 -0.0142 -179.9988 179.999 0.0144 0.0142 179.9987 -179.9899 -0.0053 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 95 114 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4095 NPrTT= 21612 LenC2= 3861 LenP2D= 13759. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 4.86D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00278 0.00974 0.01429 0.01841 0.01906 0.01972 0.02117 0.02137 0.02156 0.02167 0.02184 0.02236 0.02756 0.04011 0.05589 0.09841 0.14500 0.15410 0.15971 0.16006 0.16023 0.16144 0.21681 0.22309 0.23648 0.24570 0.24782 0.25179 0.25286 0.26120 0.31109 0.35157 0.35186 0.35262 0.37495 0.39526 0.41121 0.42317 0.44086 0.45009 0.45728 0.46036 0.46111 0.47350 0.50354 0.51223 0.52572 0.69917 0.76729 0.81110 0.87363 RFO step: Lambda=-3.80144643D-07. 1 2 3 0.00148971 0.00000203 0.00000000 0.00000203 0.00000073 0.00000073 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 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 2.62464 1.87830 2.39710 2.43601 2.43107 2.81771 2.59909 1.92145 1.94108 2.69536 2.73224 2.78675 2.64566 2.71198 2.68282 2.06393 2.64061 2.07091 2.06873 1.91444 2.17878 2.04796 2.05408 2.10015 2.06769 2.11529 2.05080 2.16177 2.06683 2.12016 2.00701 2.15115 2.11854 2.09015 2.07427 2.06467 2.09315 2.12497 2.11409 2.07040 2.09870 2.10786 2.08469 2.09024 2.10895 1.98665 2.18461 -0.12548 3.09482 2.39531 -0.84883 -0.81653 2.22251 -3.05857 0.06019 0.09330 -3.07112 2.94128 -0.08913 -0.29535 2.95743 -3.08660 0.07762 0.14471 -2.97425 -0.34236 2.88191 2.70338 -0.35553 -2.99977 0.11201 0.03722 -3.13418 -3.13808 0.00260 -0.01874 3.12193 0.02678 3.13797 -3.08443 0.02676 -0.03517 3.13692 3.10735 -0.00374 0.00010 0.00002 -0.00008 0.00001 0.00020 0.00012 0.00000 0.00002 -0.00002 0.00009 0.00016 0.00022 0.00006 0.00000 -0.00002 0.00003 0.00010 0.00001 0.00001 0.00000 0.00003 0.00009 -0.00011 -0.00004 0.00002 0.00002 0.00000 -0.00007 0.00007 -0.00002 0.00006 -0.00004 0.00003 -0.00002 0.00000 0.00003 -0.00001 -0.00003 -0.00001 0.00005 -0.00003 0.00002 -0.00001 -0.00002 0.00003 -0.00010 0.00007 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00015 -0.00001 -0.00019 -0.00014 0.00001 0.00014 0.00009 0.00001 -0.00014 0.00016 0.00036 0.00034 0.00019 -0.00009 -0.00003 0.00008 0.00033 0.00005 0.00004 0.00022 0.00024 0.00021 -0.00043 -0.00039 0.00031 0.00006 0.00010 -0.00017 0.00009 0.00003 0.00021 -0.00025 -0.00006 0.00003 0.00003 0.00020 0.00008 -0.00031 -0.00007 0.00032 -0.00026 -0.00001 0.00008 -0.00008 0.00006 -0.00012 0.00008 0.00033 0.00014 -0.00151 -0.00162 -0.00123 -0.00134 -0.00174 -0.00165 -0.00011 -0.00002 -0.00017 -0.00009 0.00011 0.00020 -0.00046 -0.00055 -0.00071 -0.00080 0.00095 0.00075 0.00124 0.00104 0.00063 -0.00007 0.00053 -0.00016 0.00068 0.00023 0.00077 0.00032 -0.00033 -0.00024 0.00037 0.00046 -0.00032 -0.00041 0.00014 0.00005 0.00013 0.00003 -0.00002 -0.00003 0.00022 0.00020 -0.00008 0.00005 0.00005 0.00001 0.00006 0.00023 -0.00008 -0.00005 -0.00009 0.00002 -0.00006 -0.00001 -0.00001 -0.00024 0.00000 0.00012 -0.00014 0.00002 -0.00010 0.00009 -0.00009 0.00002 0.00003 0.00009 -0.00015 0.00009 0.00002 -0.00004 0.00000 -0.00007 -0.00002 0.00010 -0.00002 0.00009 -0.00007 0.00008 -0.00003 -0.00005 0.00011 -0.00029 0.00021 0.00044 0.00005 -0.00188 -0.00152 -0.00222 -0.00187 0.00067 -0.00014 0.00052 -0.00029 0.00030 -0.00007 -0.00004 -0.00040 -0.00067 0.00013 -0.00035 0.00045 0.00119 0.00079 0.00085 0.00045 -0.00035 0.00007 0.00000 0.00043 0.00064 0.00091 -0.00014 0.00012 0.00000 0.00009 -0.00043 -0.00035 0.00007 -0.00001 -0.00020 -0.00028 0.00028 0.00002 -0.00021 -0.00017 0.00023 0.00034 0.00001 0.00006 -0.00009 0.00017 0.00042 0.00057 0.00011 -0.00013 -0.00012 0.00010 0.00027 0.00004 0.00003 -0.00002 0.00024 0.00032 -0.00057 -0.00037 0.00021 0.00015 0.00001 -0.00015 0.00013 0.00012 0.00006 -0.00016 -0.00004 -0.00001 0.00004 0.00013 0.00007 -0.00020 -0.00008 0.00041 -0.00033 0.00007 0.00006 -0.00012 0.00017 -0.00041 0.00029 0.00077 0.00019 -0.00339 -0.00315 -0.00345 -0.00320 -0.00107 -0.00179 0.00041 -0.00031 0.00012 -0.00016 0.00007 -0.00021 -0.00113 -0.00041 -0.00106 -0.00035 0.00214 0.00154 0.00208 0.00148 0.00027 0.00000 0.00054 0.00027 0.00133 0.00114 0.00063 0.00044 -0.00033 -0.00016 -0.00006 0.00011 -0.00025 -0.00042 -0.00006 -0.00024 2.62493 1.87831 2.39689 2.43583 2.43130 2.81805 2.59910 1.92151 1.94098 2.69554 2.73266 2.78732 2.64577 2.71184 2.68269 2.06403 2.64088 2.07095 2.06875 1.91442 2.17902 2.04829 2.05351 2.09979 2.06790 2.11544 2.05081 2.16163 2.06696 2.12028 2.00707 2.15099 2.11850 2.09014 2.07431 2.06480 2.09322 2.12477 2.11400 2.07081 2.09837 2.10793 2.08474 2.09012 2.10911 1.98624 2.18490 -0.12471 3.09501 2.39193 -0.85198 -0.81997 2.21931 -3.05964 0.05840 0.09371 -3.07143 2.94140 -0.08928 -0.29528 2.95722 -3.08773 0.07721 0.14365 -2.97460 -0.34022 2.88346 2.70546 -0.35405 -2.99950 0.11201 0.03776 -3.13391 -3.13675 0.00374 -0.01812 3.12237 0.02645 3.13781 -3.08449 0.02687 -0.03543 3.13649 3.10729 -0.00398 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000221 0.000052 0.005808 0.001490 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.423438e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 2 3 4 5 6 6 6 7 7 7 8 9 10 10 11 11 12 13 19 13 5 5 8 9 17 18 8 9 13 10 11 12 14 12 15 16 1.3889 0.994 1.2685 1.2891 1.2865 1.4911 1.3754 1.0168 1.0272 1.4263 1.4458 1.4747 1.4 1.4351 1.4197 1.0922 1.3973 1.0959 1.0947 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 13 3 3 4 9 9 17 8 8 9 5 5 7 6 6 7 8 8 12 9 9 12 10 10 11 1 1 2 1 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 19 4 8 8 17 18 18 9 13 13 7 10 10 7 11 11 12 14 14 12 15 15 11 16 16 2 7 7 109.6894 124.8348 117.3397 117.69 120.3299 118.4701 121.1973 117.5022 123.8605 118.4206 121.4763 114.9932 123.2518 121.3831 119.757 118.8472 118.2966 119.9286 121.752 121.1282 118.6251 120.2466 120.7713 119.4437 119.7621 120.8338 113.8269 125.1687 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 19 19 3 3 4 4 17 17 18 18 9 9 13 13 8 8 13 13 8 8 9 9 5 5 7 7 6 6 7 7 8 8 14 14 9 9 15 1 1 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 13 13 8 8 8 8 9 9 9 9 8 8 8 8 9 9 9 9 13 13 13 13 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 2 7 7 10 7 10 7 11 7 11 5 10 5 10 6 11 6 11 1 2 1 2 12 14 12 14 12 15 12 15 11 16 11 16 10 16 10 -7.1897 177.3199 137.2414 -48.6346 -46.7835 127.3405 -175.243 3.4487 5.3459 -175.9624 168.523 -5.1065 -16.9223 169.4482 -176.8493 4.4474 8.2913 -170.412 -19.6159 165.1215 154.8922 -20.3704 -171.8744 6.4176 2.1326 -179.5754 -179.7986 0.1487 -1.0738 178.8736 1.5342 179.7923 -176.725 1.5331 -2.0154 179.7321 178.0381 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 176.08589999999992 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 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 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13230 0.85941 0.95352 0.86544 1.23892 1.09065 1.14459 0.46571 0.28824 0.33513 1.13252 0.85914 0.97708 0.85268 1.04113 1.20015 1.14418 0.34923 0.34647 0.28801 1.13267 0.85888 0.98582 0.92216 1.20801 1.07029 1.04217 0.34721 0.26609 0.35962 1.13266 0.85887 0.98523 0.93046 1.31263 0.96215 1.04977 0.40827 0.17266 0.36159 1.15951 0.83050 0.89695 0.58701 1.02733 0.96260 0.98524 0.18181 0.03935 0.30265 1.15901 0.83143 0.80874 0.76922 0.96479 0.96223 1.22971 0.20383 0.21435 0.56055 1.17411 0.81388 0.75413 0.33305 0.92559 0.90852 0.85518 -0.04942 -0.09484 0.21260 1.17426 0.81383 0.76713 0.33151 0.80000 0.96665 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AuxInfo=1/0/N:12,11,10,9,8,7,13,6,5,1,2,3,4/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1/rA:19OO1O1O1NNC3C3C3C3C3C3C3HHHHHH/rB:;;;s3s4;;;s5s7;s6s7;s8;s9;s10s11;s1s2s7;s10;s11;s12;s6;s6;s1;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.311740 0.000000 3.478080 5.333354 0.000000 2.770478 4.123408 2.282820 0.000000 2.727001 4.267460 1.289080 1.286465 0.000000 4.203712 2.670071 6.013015 5.272573 4.991819 0.000000 2.399702 2.436938 3.582340 2.984804 2.545316 2.460336 0.000000 2.862457 3.721858 2.377083 2.379288 1.491069 3.728573 1.426325 0.000000 3.684645 2.931215 4.795522 4.307009 3.835335 1.375380 1.445837 2.455496 0.000000 4.219344 4.920442 2.855610 3.441775 2.438721 4.240875 2.486831 1.400023 2.865905 0.000000 4.820429 4.362271 5.034025 4.964508 4.278102 2.431161 2.480368 2.798622 1.435117 2.449073 0.000000 5.025235 5.161412 4.252494 4.628148 3.746997 3.712027 2.856022 2.420733 2.466881 1.419685 1.397348 0.000000 1.388901 1.268491 4.077883 3.096774 3.049094 2.872117 1.474684 2.559880 2.508922 3.844915 3.813593 4.320961 0.000000 4.862377 5.862571 2.598023 3.658960 2.609643 5.332383 3.466022 2.163034 3.957479 1.092186 3.445434 2.200073 4.716836 0.000000 5.780659 5.030946 6.110828 6.024897 5.371868 2.652933 3.468214 3.894374 2.183441 3.442639 1.095879 2.167086 4.683913 4.354586 0.000000 6.085027 6.237040 4.940122 5.528985 4.611657 4.590125 3.950684 3.413351 3.455982 2.177585 2.160948 1.094723 5.414099 2.532816 2.492794 0.000000 5.196386 3.603790 6.860528 6.216037 5.882572 1.016787 3.381089 4.536898 2.082768 4.820799 2.627810 4.018642 3.881713 5.899178 2.410008 4.720839 0.000000 3.826071 1.882170 6.180617 5.195572 5.101392 1.027173 2.640690 4.046523 2.072119 4.829947 3.354765 4.533416 2.491268 5.903800 3.674251 5.485173 1.780710 0.000000 0.993951 2.382263 4.294302 3.405113 3.594880 4.719664 3.255438 3.838158 4.434188 5.206602 5.671114 5.978090 1.961434 5.843420 6.578369 7.047981 5.701082 4.150567 0.000000 1.0605228 0.8288258 0.4997584 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= 140 140 140 140 140 MxSgAt= 19 MxSgA2= 19. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F 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= 4095 NPrTT= 21612 LenC2= 3851 LenP2D= 13676. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 4.87D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 140 140 140 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -679.454394775415 -679.478444237801 -0.024049462385 -677.772063080428 1.706381157373 -679.569776323671 -1.797713243242 -679.575492347432 -0.005716023761 -679.751492932109 -0.176000584677 -679.771201575343 -0.019708643234 -679.820057184005 -0.048855608662 -679.842464142854 -0.022406958849 -679.842689259886 -0.000225117032 -679.842799652197 -0.000110392312 -679.842811800252 -0.000012148055 -679.842818174958 -0.000006374705 -679.842822825017 -0.000004650059 -679.842826254322 -0.000003429306 -679.842844639444 -0.000018385121 -679.842844377047 0.000000262396 -679.842844690650 -0.000000313603 -679.842844769116 -0.000000078466 -679.842844839283 -0.000000070167 -679.842844845319 -0.000000006036 -679.842844845681 -0.000000000362 -679.842844845771 -0.000000000090 -679.842844845751 0.000000000020 -679.842844846 24 6.778104566758e+02 -3.191598466051e+03 1.034527751247e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089597. IVT= 80784 IEndB= 80784 NGot= 939524096 MDV= 887896532 LenX= 887896532 LenY= 887875927 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.59966816e+00 -1.49537043e-03 5.83340368e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 0.008683690 0.000154840 0.029883373 0.002616729 -0.021124536 -0.028448414 -0.026074973 0.043260830 0.000307905 -0.015544341 -0.050332443 0.000201162 0.001597942 0.004586853 0.001030216 -0.014779949 0.014752534 0.000862253 -0.009248523 0.000352259 0.003396339 0.028765102 0.015121901 -0.000118142 0.032446134 -0.030710366 -0.000991247 -0.006002845 0.022455557 -0.000283463 0.008517172 0.018662440 -0.000273913 0.004865321 -0.000134854 0.000140890 -0.012348471 -0.003150033 -0.002960827 -0.007690364 -0.001556819 -0.000141480 0.006148310 -0.001210898 0.000115265 0.001485464 0.005086112 0.000117062 0.003021260 -0.000771695 -0.000101359 0.000457675 -0.005223679 -0.000755136 -0.006915331 -0.010218003 -0.001980484 0.050332443 0.014896183 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -679.867900396705 -679.867961052379 -0.000060655674 -679.867958407781 0.000002644598 -679.867962023588 -0.000003615807 -679.867961994835 0.000000028753 -679.867962111769 -0.000000116935 -679.867962135645 -0.000000023875 -679.867962136157 -0.000000000512 -679.867962136161 -0.000000000005 -679.867962136192 -0.000000000030 -679.867962136 10 6.769164290945e+02 -3.161570573523e+03 1.020177001430e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089597. IVT= 80784 IEndB= 80784 NGot= 939524096 MDV= 887896532 LenX= 887896532 LenY= 887875927 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= 10153 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 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 -18.820883 -18.801214 -18.800538 -18.780241 -14.210172 -14.032059 -10.055773 -9.994594 -9.985483 -9.954825 -9.943155 -9.937577 -9.934945 -1.110170 -1.030812 -0.955115 -0.948052 -0.875253 -0.812202 -0.742525 -0.716593 -0.653952 -0.621744 -0.568561 -0.565202 -0.504633 -0.499027 -0.491073 -0.465806 -0.456230 -0.447122 -0.437989 -0.424079 -0.418440 -0.404245 -0.369972 -0.365598 -0.361211 -0.344816 -0.311943 -0.287965 -0.269462 -0.264383 -0.254485 -0.250696 -0.233121 -0.209612 -0.133583 -0.098125 -0.052053 -0.023246 0.032219 0.044662 0.059420 0.083398 0.094024 0.115179 0.125550 0.134044 0.148155 0.160481 0.177059 0.187323 0.197110 0.225082 0.232512 0.240453 0.251053 0.252483 0.279763 0.288266 0.315162 0.324163 0.333558 0.340910 0.346977 0.352337 0.357186 0.371153 0.384029 0.390379 0.395034 0.402236 0.421873 0.441105 0.453955 0.475697 0.482433 0.505854 0.529961 0.533207 0.541575 0.589438 0.591477 0.606571 0.607504 0.623011 0.652348 0.656453 0.667185 0.678954 0.726600 0.743761 0.753690 0.789783 0.805299 0.832090 0.839605 0.855229 0.871480 0.901072 0.921014 0.942872 0.963021 1.006581 1.049453 1.068640 1.101517 1.118338 1.145810 1.175177 1.216028 1.310519 1.393769 1.438335 1.576441 1.601487 1.675118 1.758310 22.220961 22.481184 22.544534 22.569730 22.628113 22.666476 22.745607 31.319902 31.477178 41.445179 41.464960 41.524444 41.552023 29.115733 29.116555 29.116801 29.117230 22.047249 22.045704 15.957094 15.956679 15.953897 15.953327 15.955718 15.954661 15.954115 2.502017 2.499074 2.825368 2.813246 1.870138 1.691026 1.738577 1.803326 1.907536 1.753486 1.721638 1.725961 1.947213 1.518547 1.923676 1.740643 1.741933 2.102104 1.885720 2.002520 1.601332 1.786274 1.396611 1.481511 1.565069 2.133412 1.340076 2.351926 1.518798 2.465154 2.374093 2.468145 2.433417 1.583886 2.495964 2.104591 1.717505 1.957679 1.728173 2.079576 1.732159 2.213613 1.676370 1.494498 2.157507 1.577531 2.357884 2.215026 1.551877 1.962279 1.775480 2.783851 1.493968 1.391398 1.394938 1.690031 1.313674 1.411360 1.496889 2.205102 1.719487 2.241818 2.271367 2.283226 1.534828 1.746188 1.705966 1.960978 2.094769 2.014823 2.204749 2.127120 2.670109 2.120141 2.193309 2.468944 1.851843 2.313559 2.265878 3.014366 2.516913 2.604732 2.146826 2.441722 2.515758 2.815931 2.361934 2.375254 2.484835 2.322342 2.486983 2.571687 2.918006 2.512258 2.598628 2.617246 2.846602 2.910943 2.917070 2.949246 2.803260 2.973817 2.962346 2.927766 2.819813 2.728280 3.027742 2.681025 2.703021 3.623173 3.369709 3.355615 4.866362 4.975494 5.245770 5.306340 57.412669 57.400813 57.402439 57.410577 57.395995 57.397712 57.383168 80.067696 80.071555 105.853763 105.849723 105.842206 105.839114 6.769164290945D+02 PT1739S 2017-06-20T15:33:44.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O O N N C C C C C C C H H H H H H -0.373916 -0.190591 -0.192928 -0.174288 0.027039 -0.703852 0.167184 0.258797 0.378262 -0.408209 -0.425042 -0.169648 -0.010871 0.289552 0.239469 0.242889 0.315932 0.340867 0.389356 0.00000 -14.03206 -10.05577 -9.99459 -9.98548 -9.95482 -9.94316 -9.93758 -9.93495 -1.11017 -1.03081 -0.95511 -0.94805 -0.87525 -0.81220 -0.74252 -0.71659 -0.65395 -0.62174 -0.56856 -0.56520 -0.50463 -0.49903 -0.49107 -0.46581 -0.45623 -0.44712 -0.43799 -0.42408 -0.41844 -0.40424 -0.36997 -0.36560 -0.36121 -0.34482 -0.31194 -0.28796 -0.26946 -0.26438 -0.25448 -0.25070 -0.23312 -0.20961 -0.13358 -0.09813 -0.05205 -0.02325 0.03222 0.04466 0.05942 0.08340 0.09402 0.11518 0.12555 0.13404 0.14816 0.16048 0.17706 0.18732 0.19711 0.22508 0.23251 0.24045 0.25105 0.25248 0.27976 0.28827 0.31516 0.32416 0.33356 0.34091 0.34698 0.35234 0.35719 0.37115 0.38403 0.39038 0.39503 0.40224 0.42187 0.44110 0.45395 0.47570 0.48243 0.50585 0.52996 0.53321 0.54158 0.58944 0.59148 0.60657 0.60750 0.62301 0.65235 0.65645 0.66718 0.67895 0.72660 0.74376 0.75369 0.78978 0.80530 0.83209 0.83960 0.85523 0.87148 0.90107 0.92101 0.94287 0.96302 1.00658 1.04945 1.06864 1.10152 1.11834 1.14581 1.17518 1.21603 1.31052 1.39377 1.43834 1.57644 1.60149 1.67512 1.75831 22.22096 22.48118 22.54453 22.56973 22.62811 22.66648 22.74561 31.31990 31.47718 41.44518 41.46496 41.52444 41.55202 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 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 -18.82088 -18.80121 -18.80054 -18.78024 -14.21017 -14.03206 -10.05577 -9.99459 -9.98548 -9.95482 -9.94316 -9.93758 -9.93495 -1.11017 -1.03081 -0.95511 -0.94805 -0.87525 -0.81220 -0.74252 -0.71659 -0.65395 -0.62174 -0.56856 -0.56520 -0.50463 -0.49903 -0.49107 -0.46581 -0.45623 -0.44712 -0.43799 -0.42408 -0.41844 -0.40424 -0.36997 -0.36560 -0.36121 -0.34482 -0.31194 -0.28796 -0.26946 -0.26438 -0.25448 -0.25070 -0.23312 -0.20961 -0.13358 -0.09813 -0.05205 -0.02325 0.03222 0.04466 0.05942 0.08340 0.09402 0.11518 0.12555 0.13404 0.14816 0.16048 0.17706 0.18732 0.19711 0.22508 0.23251 0.24045 0.25105 0.25248 0.27976 0.28827 0.31516 0.32416 0.33356 0.34091 0.34698 0.35234 0.35719 0.37115 0.38403 0.39038 0.39503 0.40224 0.42187 0.44110 0.45395 0.47570 0.48243 0.50585 0.52996 0.53321 0.54158 0.58944 0.59148 0.60657 0.60750 0.62301 0.65235 0.65645 0.66718 0.67895 0.72660 0.74376 0.75369 0.78978 0.80530 0.83209 0.83960 0.85523 0.87148 0.90107 0.92101 0.94287 0.96302 1.00658 1.04945 1.06864 1.10152 1.11834 1.14581 1.17518 1.21603 1.31052 1.39377 1.43834 1.57644 1.60149 1.67512 1.75831 22.22096 22.48118 22.54453 22.56973 22.62811 22.66648 22.74561 31.31990 31.47718 41.44518 41.46496 41.52444 41.55202 0.58054 -0.00002 0.00004 0.00005 0.00000 0.00000 -0.00001 0.00000 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 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 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13234 0.85939 0.95277 0.89099 1.11563 1.12101 1.21637 0.33076 0.33709 0.45867 1.13251 0.85921 0.96826 0.87431 1.16156 1.13118 1.08984 0.38583 0.29883 0.40302 1.13278 0.85881 0.99295 0.93109 1.22534 1.02783 1.02842 0.36869 0.32283 0.30163 1.13278 0.85879 0.99366 0.93090 1.31380 0.99611 0.97074 0.42017 0.29693 0.27342 1.15967 0.83051 0.89399 0.65498 0.99960 0.95707 0.94865 0.17354 0.20398 0.15959 1.15906 0.83132 0.81682 0.76963 0.97194 1.00504 1.17440 0.19658 0.23638 0.51927 1.17418 0.81399 0.74135 0.45418 0.89659 0.87876 0.87691 -0.04775 -0.03870 0.24748 1.17440 0.81381 0.76831 0.38029 0.77622 0.95562 0.82978 -0.09186 -0.16008 0.19191 1.17444 0.81393 0.76849 0.35879 0.89173 0.89864 0.76018 -0.12113 -0.07567 0.17359 1.17433 0.81410 0.75071 0.55588 0.93116 0.91837 0.78257 0.11805 0.10197 0.23654 1.17433 0.81413 0.74973 0.54053 0.93639 0.89502 0.79712 0.16906 0.08065 0.25348 1.17443 0.81413 0.75995 0.52228 0.91418 0.94909 0.73685 -0.02863 0.10594 0.23050 1.17460 0.81390 0.80283 0.22463 0.78056 0.91698 0.75103 0.08933 0.13066 0.14105 0.50836 0.21705 0.51335 0.25433 0.51387 0.24561 0.49423 0.19260 0.46751 0.15047 0.46938 0.13719 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O O N N C C C C C C C H H H H H H -0.415012 -0.304541 -0.190368 -0.187287 0.018416 -0.680444 0.003003 0.361587 0.356998 -0.383667 -0.410454 -0.178701 0.174428 0.274599 0.232318 0.240515 0.313167 0.382015 0.393426 0.00000 2.25422245e+00 2.85265735e-01 8.36314580e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.7297 0.7251 0.2126 5.7793 -69.0256 -66.0738 -78.6695 6.4423 -1.6663 -4.6689 2.2307 5.1825 -7.4132 6.4423 -1.6663 -4.6689 71.2555 24.4849 -13.3931 -16.2528 -15.7557 -10.7438 -8.4459 -5.3630 3.7569 10.6140 -1242.4110 -1063.1283 -164.6253 24.9158 24.8410 107.4432 -26.3128 49.9846 5.8612 -365.8288 -282.7151 -219.1619 -14.2630 0.6353 10.4445 0 -679.8679621 8.196E-9 7.569E-5 1.6584782,3.8530621,-5.5115402,4.7896953,-1.2388466,-3.471202 C01 [X(C7H6N2O4)] 2.2542225 0.2852657 0.0836315 @ -0.000087746 0.000062121 0.000039316 -0.000052744 0.000056050 0.000024727 -0.000026053 -0.000015117 0.000001532 -0.000016414 -0.000122491 -0.000169435 -0.000077205 0.000136860 0.000191354 -0.000021435 -0.000056560 0.000036671 -0.000006752 0.000110371 -0.000011373 -0.000031037 0.000017312 -0.000035912 0.000122941 0.000062526 -0.000047251 0.000101685 0.000003094 0.000006644 0.000091943 -0.000127398 -0.000002516 -0.000102072 0.000069746 0.000011891 0.000084071 -0.000307846 -0.000038987 -0.000012490 0.000025277 -0.000003378 0.000005236 0.000043121 -0.000015936 0.000007389 0.000009576 0.000005189 0.000015222 0.000038707 -0.000005296 0.000008467 0.000015506 0.000007182 -0.000003006 -0.000020854 0.000005575 176.08589999999992 AuxInfo=1/0/N:12,11,10,9,8,7,13,6,5,1,2,3,4/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1/rA:19OO1O1O1NNC3C3C3C3C3C3C3HHHHHH/rB:;;;s3s4;;;s5s7;s6s7;s8;s9;s10s11;s1s2s7;s10;s11;s12;s6;s6;s1;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000095795 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C7H6N2O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 176.08589999999992 0 1 AuxInfo=1/0/N:12,11,10,9,8,7,13,6,5,1,2,3,4/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1/rA:19OO1O1O1NNC3C3C3C3C3C3C3HHHHHH/rB:;;;s3s4;;;s5s7;s6s7;s8;s9;s10s11;s1s2s7;s10;s11;s12;s6;s6;s1;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3500.inp" -scrdir="/scratch/" chk=000095795-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 000095795 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 2 2 0 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 (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| 0.000290 0.000075 0.008322 0.002658 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.976823e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 784.6091666139 142 336 142 47 47 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.08589999999992 AuxInfo=1/0/N:12,11,10,9,8,7,13,6,5,1,2,3,4/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1/rA:19OO1O1O1NNC3C3C3C3C3C3C3HHHHHH/rB:;;;s3s4;;;s5s7;s6s7;s8;s9;s10s11;s1s2s7;s10;s11;s12;s6;s6;s1;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.311740 0.000000 3.478081 5.333355 0.000000 2.770478 4.123408 2.282820 0.000000 2.727001 4.267461 1.289080 1.286465 0.000000 4.203712 2.670071 6.013015 5.272573 4.991819 0.000000 2.399702 2.436939 3.582340 2.984804 2.545316 2.460336 0.000000 2.862457 3.721857 2.377084 2.379288 1.491070 3.728572 1.426324 0.000000 3.684646 2.931215 4.795522 4.307009 3.835335 1.375380 1.445838 2.455495 0.000000 4.219343 4.920442 2.855609 3.441775 2.438721 4.240874 2.486831 1.400023 2.865905 0.000000 4.820429 4.362271 5.034025 4.964509 4.278102 2.431161 2.480368 2.798621 1.435116 2.449073 0.000000 5.025235 5.161413 4.252494 4.628148 3.746998 3.712027 2.856022 2.420733 2.466882 1.419685 1.397349 0.000000 1.388901 1.268491 4.077883 3.096774 3.049094 2.872117 1.474684 2.559879 2.508923 3.844914 3.813593 4.320962 0.000000 4.862377 5.862572 2.598023 3.658960 2.609644 5.332383 3.466022 2.163035 3.957480 1.092187 3.445434 2.200072 4.716836 0.000000 5.780659 5.030946 6.110828 6.024897 5.371868 2.652932 3.468214 3.894374 2.183440 3.442638 1.095879 2.167087 4.683913 4.354586 0.000000 6.085027 6.237040 4.940122 5.528985 4.611658 4.590125 3.950683 3.413351 3.455982 2.177585 2.160948 1.094722 5.414099 2.532816 2.492794 0.000000 5.196386 3.603789 6.860528 6.216037 5.882572 1.016787 3.381089 4.536897 2.082767 4.820799 2.627810 4.018642 3.881713 5.899178 2.410008 4.720839 0.000000 3.826071 1.882170 6.180617 5.195572 5.101392 1.027174 2.640690 4.046522 2.072119 4.829947 3.354765 4.533416 2.491268 5.903801 3.674251 5.485173 1.780711 0.000000 0.993951 2.382264 4.294302 3.405113 3.594880 4.719664 3.255438 3.838158 4.434189 5.206601 5.671115 5.978091 1.961434 5.843420 6.578369 7.047980 5.701082 4.150567 0.000000 C7H6N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.08589999999992 AuxInfo=1/0/N:12,11,10,9,8,7,13,6,5,1,2,3,4/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1/rA:19OO1O1O1NNC3C3C3C3C3C3C3HHHHHH/rB:;;;s3s4;;;s5s7;s6s7;s8;s9;s10s11;s1s2s7;s10;s11;s12;s6;s6;s1;/rC:;;;;;;;;;;;;;;;;;;; 1.0605228 0.8288257 0.4997584 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= 4095 NPrTT= 21612 LenC2= 3851 LenP2D= 13676. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 4.87D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 140 140 140 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -679.477837319542 -679.529993220131 -0.052155900589 -678.702440220030 0.827553000101 -679.539853576217 -0.837413356187 -679.432657455476 0.107196120742 -679.803541525600 -0.370884070124 -679.647643387568 0.155898138032 -679.813247261894 -0.165603874326 -679.833907055764 -0.020659793870 -679.867431622177 -0.033524566413 -679.867806115457 -0.000374493281 -679.867877860294 -0.000071744837 -679.867896666805 -0.000018806511 -679.867898933257 -0.000002266453 -679.867960200940 -0.000061267682 -679.867960114933 0.000000086007 -679.867960097105 0.000000017827 -679.867960338094 -0.000000240989 -679.867960422292 -0.000000084198 -679.867960424394 -0.000000002103 -679.867960424454 -0.000000000060 -679.867960424492 -0.000000000038 -679.867960424492 0.000000000000 -679.867960424 23 6.769164700981e+02 -3.161570678931e+03 1.020177081795e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089829. IVT= 81016 IEndB= 81016 NGot= 939524096 MDV= 887896300 LenX= 887896300 LenY= 887875695 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523760 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53014663. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 7.44D-15 1.67D-09 XBig12= 4.77D+02 1.20D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 7.44D-15 1.67D-09 XBig12= 1.77D+02 3.05D+00. 57 vectors produced by pass 2 Test12= 7.44D-15 1.67D-09 XBig12= 7.21D-01 1.30D-01. 57 vectors produced by pass 3 Test12= 7.44D-15 1.67D-09 XBig12= 7.58D-04 2.82D-03. 51 vectors produced by pass 4 Test12= 7.44D-15 1.67D-09 XBig12= 1.86D-07 3.69D-05. 12 vectors produced by pass 5 Test12= 7.44D-15 1.67D-09 XBig12= 1.19D-11 3.26D-07. 3 vectors produced by pass 6 Test12= 7.44D-15 1.67D-09 XBig12= 2.54D-15 7.42D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 294 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 109.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 140.778 -3.022 133.203 -6.126 -7.553 53.906 318.651 8.092 305.666 -33.490 -53.369 124.055 (Enter /mnt/data/applications/G09/g09/l716.exe) PT696.300S 2017-06-20T15:36:45.000+02:00 -18.82088 -18.80121 -18.80054 -18.78024 -14.21017 -14.03206 -10.05577 -9.99459 -9.98548 -9.95483 -9.94315 -9.93757 -9.93494 -1.11017 -1.03081 -0.95511 -0.94805 -0.87525 -0.81220 -0.74252 -0.71659 -0.65395 -0.62174 -0.56856 -0.56520 -0.50463 -0.49903 -0.49107 -0.46580 -0.45623 -0.44712 -0.43799 -0.42408 -0.41844 -0.40424 -0.36997 -0.36560 -0.36121 -0.34481 -0.31194 -0.28796 -0.26946 -0.26438 -0.25449 -0.25070 -0.23312 -0.20961 -0.13358 -0.09812 -0.05205 -0.02324 0.03222 0.04467 0.05942 0.08340 0.09403 0.11518 0.12555 0.13405 0.14817 0.16048 0.17706 0.18732 0.19711 0.22509 0.23253 0.24046 0.25107 0.25255 0.27978 0.28826 0.31518 0.32418 0.33358 0.34093 0.34700 0.35235 0.35717 0.37115 0.38404 0.39041 0.39500 0.40225 0.42190 0.44112 0.45395 0.47570 0.48244 0.50586 0.52999 0.53320 0.54161 0.58944 0.59148 0.60658 0.60751 0.62301 0.65233 0.65645 0.66718 0.67896 0.72659 0.74378 0.75370 0.78978 0.80531 0.83209 0.83962 0.85522 0.87145 0.90110 0.92103 0.94289 0.96304 1.00660 1.04943 1.06864 1.10149 1.11834 1.14580 1.17524 1.21603 1.31053 1.39379 1.43834 1.57643 1.60147 1.67513 1.75832 22.22096 22.48119 22.54454 22.56973 22.62811 22.66648 22.74561 31.31990 31.47718 41.44518 41.46496 41.52444 41.55202 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O O N N C C C C C C C H H H H H H -0.415034 -0.304558 -0.190373 -0.187287 0.018399 -0.680494 0.002934 0.361620 0.357108 -0.383758 -0.410526 -0.178689 0.174559 0.274612 0.232345 0.240517 0.313170 0.382027 0.393427 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O O N N C C C C C C C -0.021607 -0.304558 -0.190373 -0.187287 0.018399 0.014702 0.002934 0.361620 0.357108 -0.109146 -0.178181 0.061828 0.174559 0.00000 -2.14221838e+00 7.11435334e-01 -2.73673862e-01 1.40777518e+02 -3.02220181e+00 1.33203283e+02 -6.12608682e+00 -7.55257766e+00 5.39059196e+01 -9.0962 -7.7804 -1.4611 -0.0010 -0.0007 -0.0006 44.2481 94.5033 105.8118 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 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