Gaussian 09 GINC-KIMIK2035 CBGUSER 000066302 EM64L-G09RevD.01 31-May-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 158.13509999999997 0 1 AuxInfo=1/0/N:8,13,10,11,9,5,6,7,12,4,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2/rA:24N2C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:s1;s2;s2;s4;s3;s3;s4;s5;s6;s7;s1s9;s10s11;s5;s6;s7;s8;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11675.inp" -scrdir="/scratch/" chk=000066302.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 000066302 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 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 (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 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 13 2 12 3 4 6 7 5 8 9 14 10 15 11 16 17 18 19 12 20 13 21 13 22 23 24 1.3515 1.3519 1.447 1.3851 1.3949 1.3947 1.3905 1.4911 1.3905 1.0865 1.3949 1.0875 1.3948 1.0875 1.0958 1.0949 1.0948 1.3857 1.084 1.3948 1.086 1.3949 1.0862 1.085 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|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 2 1 1 3 2 2 6 2 2 5 4 4 9 3 3 10 3 3 11 4 4 4 17 17 18 5 5 12 6 6 13 7 7 13 1 1 9 10 10 11 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 12 3 4 4 6 7 7 5 8 8 9 14 14 10 15 15 11 16 16 17 18 19 18 19 19 12 20 20 13 21 21 13 22 22 9 23 23 11 24 24 116.3189 113.9876 124.1272 121.8852 120.0014 120.0054 119.9932 117.8651 122.5198 119.6151 119.7405 121.0573 119.2022 120.0055 120.9076 119.0869 120.0095 120.9036 119.087 111.6246 110.7517 110.7572 107.0577 107.0657 109.4394 117.899 121.022 121.079 119.9936 120.0133 119.9931 119.9974 120.0078 119.9948 124.0493 115.1728 120.778 120.0008 120.003 119.9962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 2 2 1 1 4 4 1 1 3 3 2 2 7 7 2 2 6 6 2 2 8 8 2 2 2 5 5 5 4 4 14 14 3 3 15 15 3 3 16 16 5 5 20 20 6 6 21 21 7 7 22 22 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 2 2 12 12 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 7 5 5 5 5 8 8 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 3 4 9 23 6 7 6 7 5 8 5 8 10 15 10 15 11 16 11 16 9 14 9 14 17 18 19 17 18 19 12 20 12 20 13 21 13 21 13 22 13 22 1 23 1 23 11 24 11 24 10 24 10 24 -179.9994 0.0149 -0.0042 179.9975 -89.9856 90.0039 90.0005 -90.01 -0.02 179.9755 179.9953 -0.0091 179.9896 -0.0057 0.0001 -179.9953 -179.985 0.0093 0.0045 179.9988 0.014 -179.9941 -179.9817 0.0102 179.9962 -60.8182 60.7969 -0.0083 119.1773 -119.2076 -0.0045 179.9893 -179.9964 -0.0026 0.0 179.9941 179.9955 -0.0104 -0.0093 -179.9968 179.9964 0.0088 -0.0006 179.9976 -179.9944 0.0038 -0.0047 -179.997 -179.9989 0.0088 0.0094 -179.9983 179.9969 -0.0108 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 129 144 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 24 24 24 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= 5050 NPrTT= 25957 LenC2= 4790 LenP2D= 16890. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.01D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00884 0.01467 0.01674 0.01917 0.02009 0.02094 0.02157 0.02157 0.02157 0.02157 0.02158 0.02165 0.02167 0.02214 0.02231 0.02246 0.02276 0.02293 0.02317 0.06974 0.07221 0.14837 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16029 0.16147 0.16314 0.21652 0.22000 0.22022 0.22146 0.23708 0.24107 0.25000 0.25384 0.26366 0.33303 0.34069 0.34260 0.34335 0.35105 0.35137 0.35235 0.35263 0.35275 0.35334 0.35437 0.35600 0.38343 0.42199 0.42287 0.42772 0.45146 0.46463 0.46483 0.46495 0.46629 0.48222 0.48740 0.50989 0.56194 RFO step: Lambda=-1.05891014D-06. 1 2 0.00121018 0.00000090 0.00000043 0.00000006 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 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 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 2.59093 2.57786 2.84321 2.70246 2.67892 2.67892 2.67821 2.86599 2.66837 2.07189 2.67094 2.07146 2.67094 2.07146 2.08616 2.08887 2.08887 2.66812 2.06900 2.67225 2.07106 2.67224 2.07106 2.07165 2.07093 2.06394 2.03021 2.14511 2.10786 2.10299 2.10300 2.07719 2.04708 2.12124 2.11487 2.09810 2.08523 2.09985 2.10348 2.08533 2.09425 2.10348 2.08533 2.09425 1.93838 1.94376 1.94377 1.88881 1.88882 1.85716 2.06400 2.11679 2.10239 2.09728 2.09045 2.09545 2.09728 2.09045 2.09545 2.14813 2.02080 2.11426 2.08765 2.09776 2.09776 3.14159 0.00001 0.00000 -3.14159 -1.57144 1.57173 1.57014 -1.56988 -0.00001 3.14155 -3.14159 -0.00002 3.14159 0.01675 -0.00155 -3.12639 -3.14159 -0.01675 0.00156 3.12639 0.00001 -3.14159 -3.14156 0.00003 3.14143 -1.03523 1.03487 -0.00019 2.10634 -2.10675 0.00000 -3.14158 -3.14159 0.00001 0.00283 -3.13397 3.12758 -0.00922 -0.00284 3.13396 -3.12759 0.00921 0.00000 3.14158 3.14158 -0.00002 -0.00407 -3.13965 3.13272 -0.00286 0.00407 3.13965 -3.13272 0.00286 -0.00048 0.00018 0.00004 0.00037 0.00005 0.00005 0.00000 -0.00004 0.00013 0.00001 0.00008 -0.00004 0.00008 -0.00004 -0.00009 -0.00003 -0.00003 -0.00016 -0.00004 0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00018 0.00017 -0.00005 -0.00012 0.00000 0.00000 -0.00001 -0.00008 0.00011 -0.00003 0.00002 0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00005 0.00002 0.00002 -0.00004 -0.00004 -0.00001 0.00001 0.00003 -0.00004 -0.00001 0.00004 -0.00003 -0.00001 0.00004 -0.00003 -0.00008 0.00006 0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00044 0.00015 0.00018 0.00023 -0.00005 -0.00005 -0.00003 -0.00013 -0.00005 -0.00001 -0.00009 -0.00004 -0.00009 -0.00004 -0.00022 0.00004 0.00004 -0.00025 -0.00005 -0.00011 -0.00002 -0.00011 -0.00002 0.00001 -0.00004 0.00032 0.00064 -0.00002 -0.00062 -0.00004 -0.00004 0.00009 -0.00031 -0.00011 0.00042 0.00026 -0.00048 0.00022 -0.00008 -0.00027 0.00036 -0.00008 -0.00027 0.00036 -0.00005 -0.00005 -0.00006 0.00038 0.00038 -0.00060 0.00001 0.00030 -0.00031 0.00004 -0.00002 -0.00002 0.00004 -0.00002 -0.00002 -0.00027 0.00050 -0.00023 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00014 0.00015 -0.00014 0.00015 0.00000 0.00000 0.00001 0.00001 0.00040 0.00054 0.00011 0.00025 -0.00040 -0.00054 -0.00011 -0.00025 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00042 -0.00041 0.00000 0.00042 -0.00041 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00009 -0.00006 -0.00023 -0.00008 0.00009 0.00007 0.00024 0.00001 0.00000 0.00001 0.00000 -0.00027 -0.00030 -0.00011 -0.00013 0.00027 0.00030 0.00010 0.00013 -0.00090 0.00017 0.00005 0.00091 0.00018 0.00018 -0.00006 -0.00012 0.00025 0.00007 0.00020 -0.00007 0.00020 -0.00007 -0.00012 -0.00007 -0.00007 -0.00012 -0.00006 0.00010 -0.00001 0.00010 -0.00001 -0.00009 -0.00003 0.00033 0.00037 -0.00008 -0.00029 0.00000 0.00000 -0.00001 -0.00011 0.00054 -0.00042 -0.00007 0.00030 -0.00023 0.00001 0.00004 -0.00005 0.00001 0.00004 -0.00005 0.00034 0.00012 0.00012 -0.00041 -0.00041 0.00020 0.00010 -0.00001 -0.00009 -0.00007 0.00022 -0.00015 -0.00007 0.00022 -0.00015 -0.00016 -0.00012 0.00028 0.00013 -0.00006 -0.00006 0.00000 -0.00001 0.00001 0.00000 -0.00025 0.00031 -0.00024 0.00032 0.00001 0.00001 0.00000 0.00000 0.00093 0.00061 0.00038 0.00006 -0.00093 -0.00061 -0.00039 -0.00006 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00019 0.00023 0.00002 -0.00019 0.00023 0.00001 0.00000 0.00001 -0.00001 -0.00040 -0.00002 -0.00007 0.00030 0.00040 0.00002 0.00007 -0.00031 -0.00001 0.00000 0.00000 0.00001 0.00040 0.00012 0.00003 -0.00025 -0.00041 -0.00013 -0.00003 0.00025 -0.00134 0.00032 0.00023 0.00114 0.00012 0.00013 -0.00009 -0.00026 0.00020 0.00006 0.00012 -0.00011 0.00011 -0.00011 -0.00034 -0.00004 -0.00004 -0.00038 -0.00011 -0.00001 -0.00003 -0.00001 -0.00002 -0.00008 -0.00007 0.00065 0.00100 -0.00010 -0.00090 -0.00004 -0.00004 0.00008 -0.00042 0.00043 -0.00001 0.00019 -0.00018 -0.00001 -0.00007 -0.00024 0.00031 -0.00007 -0.00024 0.00031 0.00029 0.00007 0.00007 -0.00003 -0.00003 -0.00040 0.00011 0.00029 -0.00040 -0.00003 0.00020 -0.00017 -0.00003 0.00020 -0.00017 -0.00043 0.00038 0.00005 0.00013 -0.00006 -0.00006 0.00000 0.00000 0.00000 -0.00001 -0.00038 0.00047 -0.00038 0.00047 0.00001 0.00001 0.00000 0.00001 0.00133 0.00115 0.00049 0.00031 -0.00133 -0.00115 -0.00049 -0.00031 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00023 -0.00018 0.00002 0.00023 -0.00018 0.00001 0.00000 0.00001 0.00000 -0.00031 -0.00010 -0.00014 0.00007 0.00032 0.00011 0.00014 -0.00007 0.00000 0.00001 0.00001 0.00002 0.00013 -0.00017 -0.00008 -0.00038 -0.00013 0.00017 0.00008 0.00038 2.58959 2.57818 2.84344 2.70360 2.67904 2.67905 2.67813 2.86574 2.66857 2.07196 2.67106 2.07135 2.67106 2.07135 2.08582 2.08884 2.08883 2.66775 2.06889 2.67223 2.07103 2.67223 2.07103 2.07158 2.07087 2.06459 2.03122 2.14501 2.10696 2.10295 2.10296 2.07727 2.04666 2.12166 2.11486 2.09829 2.08505 2.09984 2.10341 2.08509 2.09456 2.10341 2.08510 2.09456 1.93867 1.94383 1.94384 1.88878 1.88879 1.85676 2.06412 2.11708 2.10199 2.09724 2.09065 2.09528 2.09724 2.09065 2.09528 2.14770 2.02117 2.11431 2.08778 2.09770 2.09770 3.14159 0.00001 0.00000 3.14159 -1.57182 1.57219 1.56976 -1.56941 -0.00001 3.14156 -3.14159 -0.00002 -3.14026 0.01790 -0.00106 -3.12608 3.14027 -0.01790 0.00106 3.12608 0.00000 3.14159 -3.14157 0.00002 3.14145 -1.03500 1.03469 -0.00017 2.10657 -2.10693 0.00001 -3.14159 -3.14158 0.00001 0.00252 -3.13408 3.12745 -0.00914 -0.00252 3.13407 -3.12745 0.00914 -0.00001 3.14159 3.14159 0.00000 -0.00394 -3.13982 3.13264 -0.00324 0.00394 3.13982 -3.13264 0.00324 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000476 0.000071 0.006016 0.001210 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.014436e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 13 2 12 3 4 6 7 5 8 9 14 10 15 11 16 17 18 19 12 20 13 21 13 22 23 24 1.3711 1.3641 1.5046 1.4301 1.4176 1.4176 1.4172 1.5166 1.412 1.0964 1.4134 1.0962 1.4134 1.0962 1.104 1.1054 1.1054 1.4119 1.0949 1.4141 1.096 1.4141 1.096 1.0963 1.0959 -DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 1 1 3 2 2 6 2 2 5 4 4 9 3 3 10 3 3 11 4 4 4 17 17 18 5 5 12 6 6 13 7 7 13 1 1 9 10 10 11 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 12 3 4 4 6 7 7 5 8 8 9 14 14 10 15 15 11 16 16 17 18 19 18 19 19 12 20 20 13 21 21 13 22 22 9 23 23 11 24 24 118.2552 116.3227 122.9056 120.7718 120.4924 120.4931 119.0145 117.2892 121.5379 121.173 120.2125 119.4747 120.3128 120.5208 119.4805 119.9918 120.5207 119.4807 119.9917 111.0613 111.369 111.3699 108.2209 108.2215 106.4073 118.2587 121.2833 120.458 120.165 119.7742 120.0603 120.1651 119.7741 120.0602 123.0788 115.7832 121.138 119.6135 120.1928 120.1928 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-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 12 12 2 2 1 1 4 4 1 1 3 3 2 2 7 7 2 2 6 6 2 2 8 8 2 2 2 5 5 5 4 4 14 14 3 3 15 15 3 3 16 16 5 5 20 20 6 6 21 21 7 7 22 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 2 2 12 12 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 7 5 5 5 5 8 8 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 3 4 9 23 6 7 6 7 5 8 5 8 10 15 10 15 11 16 11 16 9 14 9 14 17 18 19 17 18 19 12 20 12 20 13 21 13 21 13 22 13 22 1 23 1 23 11 24 11 24 10 24 10 179.9997 0.0005 0.0 180.0004 -90.0369 90.0533 89.9623 -89.9475 -0.0008 179.9978 -179.9999 -0.0013 -180.0001 0.9599 -0.0889 -179.129 180.0003 -0.9599 0.0892 179.129 0.0005 180.0004 -179.9981 0.0019 179.9905 -59.3141 59.2936 -0.011 120.6844 -120.7079 0.0 -179.9996 -180.0 0.0005 0.1622 -179.5633 179.1974 -0.5281 -0.1627 179.5628 -179.1976 0.5279 -0.0002 179.9993 179.9993 -0.0011 -0.2331 -179.8886 179.4916 -0.1639 0.2333 179.8888 -179.4914 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 158.13509999999997 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0.51162 0.23944 0.51869 0.24533 0.52091 0.24758 0.52084 0.24774 0.52270 0.22895 0.52070 0.24663 0.9717 2.4378 -0.0001 2.6243 -62.5858 -78.4931 -72.2449 0.7353 -0.0005 -0.0009 8.5221 -7.3852 -1.1369 0.7353 -0.0005 -0.0009 9.6239 0.0129 -0.0003 19.6581 -6.8625 -0.0038 -17.4266 -3.2854 0.0006 0.0036 -2118.1479 -576.6276 -307.8266 -14.7231 0.0041 -5.7603 0.0082 0.0053 -0.0043 -494.4378 -454.0618 -163.1962 0.0046 -0.0020 -0.7326 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.13509999999997 AuxInfo=1/0/N:8,13,10,11,9,5,6,7,12,4,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2/rA:24N2C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:s1;s2;s2;s4;s3;s3;s4;s5;s6;s7;s1s9;s10s11;s5;s6;s7;s8;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.371061 0.000000 2.443963 1.504562 0.000000 2.460750 1.430079 2.551564 0.000000 2.826779 2.431502 3.825487 1.417249 0.000000 3.320208 2.537309 1.417624 3.425690 4.679161 0.000000 3.320346 2.537317 1.417623 3.425585 4.679096 2.443114 0.000000 3.844726 2.571805 2.993128 1.516619 2.556152 3.628710 3.628511 0.000000 2.440661 2.783924 4.287600 2.452854 1.412038 5.153584 5.153609 3.850228 0.000000 4.585662 3.837169 2.458147 4.699949 6.020598 1.413400 2.823098 4.639988 6.535121 0.000000 4.585761 3.837174 2.458146 4.699875 6.020549 2.823096 1.413401 4.639836 6.535142 2.444494 0.000000 1.364143 2.347663 3.702324 2.793747 2.423874 4.551871 4.551983 4.310094 1.411911 5.880307 5.880393 0.000000 5.107345 4.348475 2.843914 5.225805 6.593912 2.450712 2.450714 5.073413 7.130917 1.414091 1.414091 6.447801 0.000000 3.923178 3.431766 4.721651 2.177112 1.096399 5.514601 5.514492 2.763147 2.181448 6.815420 6.815333 3.425504 7.384138 0.000000 3.376384 2.742034 2.177322 3.471514 4.544924 1.096169 3.436191 3.781243 4.958410 2.179042 3.919189 4.427065 3.443318 5.342909 0.000000 3.376629 2.742051 2.177324 3.471334 4.544809 3.436193 1.096169 3.780908 4.958461 3.919191 2.179043 4.427273 3.443319 5.342712 4.341112 0.000000 4.632903 3.484405 4.083618 2.173061 2.653220 4.683045 4.682745 1.103951 4.061885 5.687739 5.687496 4.832232 6.131137 2.396916 4.721087 4.720563 0.000000 4.197276 2.894775 2.959976 2.178006 3.292785 3.141450 3.767334 1.105385 4.499459 4.047896 4.551047 4.816757 4.672376 3.537605 3.168231 4.209643 1.789890 0.000000 4.197215 2.894655 2.959698 2.178016 3.292926 3.767187 3.140961 1.105381 4.499582 4.550827 4.047413 4.816796 4.672013 3.537815 4.209638 3.167680 1.789894 1.770314 0.000000 3.421515 3.878258 5.381298 3.453068 2.190473 6.221304 6.221330 4.743762 1.094870 7.611716 7.611738 2.181614 8.223941 2.533969 5.960811 5.960863 4.767958 5.419189 5.419351 0.000000 5.399624 4.712394 3.448048 5.512195 6.788201 2.176525 3.919032 5.392174 7.294782 1.095958 3.439283 6.647385 2.180226 7.546051 2.505598 5.015096 6.379603 4.641001 5.406672 8.344462 0.000000 5.399772 4.712400 3.448045 5.512082 6.788123 3.919029 2.176525 5.391943 7.294815 3.439282 1.095957 6.647519 2.180224 7.545912 5.015093 2.505596 6.379219 5.406822 4.640465 8.344497 4.347541 0.000000 2.088938 3.319279 4.532900 3.889275 3.430715 5.310255 5.310421 5.405195 2.189996 6.581060 6.581193 1.096272 7.137391 4.352554 5.153749 5.154057 5.916826 5.885940 5.885982 2.533796 7.306766 7.306977 0.000000 6.176149 5.444362 3.939801 6.296748 7.675932 3.444349 3.444351 6.044815 8.226640 2.181592 2.181592 7.524760 1.095891 8.442537 4.349244 4.349245 7.070324 5.585879 5.585515 9.319477 2.514205 2.514204 8.182794 0.000000 1.8396004 0.5023271 0.4610007 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 150 150 150 150 150 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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= 5050 NPrTT= 25957 LenC2= 4773 LenP2D= 16736. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.14D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 150 150 150 150 150 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -517.707025678212 -517.784920960719 -0.077895282507 -517.895617705241 -0.110696744522 -517.894363608627 0.001254096614 -517.901113908413 -0.006750299786 -517.901873815134 -0.000759906721 -517.901900338236 -0.000026523103 -517.901902613658 -0.000002275421 -517.901953669820 -0.000051056162 -517.901953859732 -0.000000189912 -517.901953847078 0.000000012654 -517.901953976210 -0.000000129132 -517.901953980195 -0.000000003985 -517.901953980426 -0.000000000231 -517.901953980470 -0.000000000044 -517.901953980464 0.000000000006 -517.901953980 16 5.161229333553e+02 -2.633026624605e+03 8.840769181419e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491452. IVT= 89734 IEndB= 89734 NGot= 939524096 MDV= 871823357 LenX= 871823357 LenY= 871799812 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.82286810e-01 9.59100612e-01 -5.61704869e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.006488479 -0.011785750 0.000019846 -0.001879887 -0.016079282 -0.000028682 -0.011611459 0.004747413 -0.000132331 0.008970287 0.023974950 0.000014401 0.015434467 0.006350183 -0.000010663 -0.001552656 0.001208267 -0.011465532 -0.001528240 0.001203035 0.011586115 -0.001994784 0.007910877 -0.000055299 0.013978262 0.002143243 0.000004397 -0.005626617 -0.000136572 -0.009266330 -0.005797609 -0.000125168 0.009340695 0.000089125 -0.022552431 -0.000010449 -0.013519878 0.000379835 0.000051066 0.001663127 0.006747238 -0.000000406 0.005015477 -0.000672767 -0.003717095 0.005010518 -0.000674925 0.003720678 0.004892535 0.002928450 0.000006574 -0.007498681 0.002078177 -0.002431702 -0.007537064 0.002091987 0.002485443 0.006944707 -0.002144665 0.000005533 -0.003389938 -0.000107829 -0.005909046 -0.003341287 -0.000111405 0.005801334 0.003665036 -0.007516351 -0.000004000 -0.006873919 0.000143491 -0.000004545 0.023974950 0.007030573 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -517.912772121459 -517.912803881787 -0.000031760327 -517.912798917652 0.000004964134 -517.912805174520 -0.000006256867 -517.912825624433 -0.000020449913 -517.912825836510 -0.000000212077 -517.912825802987 0.000000033524 -517.912825888062 -0.000000085076 -517.912825891860 -0.000000003798 -517.912825891948 -0.000000000088 -517.912825891967 -0.000000000019 -517.912825891974 -0.000000000007 -517.912825892 12 5.151836741828e+02 -2.604998780161e+03 8.706298357101e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491452. IVT= 89734 IEndB= 89734 NGot= 939524096 MDV= 871823357 LenX= 871823357 LenY= 871799812 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -13.994780 -9.942871 -9.932477 -9.927369 -9.920990 -9.915990 -9.914232 -9.906188 -9.906086 -9.905677 -9.905168 -9.905154 -9.897069 -0.863069 -0.776106 -0.740715 -0.715309 -0.673095 -0.670630 -0.631402 -0.577418 -0.549859 -0.544253 -0.526596 -0.473876 -0.447016 -0.441017 -0.412431 -0.405728 -0.391853 -0.377065 -0.371194 -0.371062 -0.358155 -0.349338 -0.338403 -0.328459 -0.318499 -0.301255 -0.297708 -0.253505 -0.228058 -0.224898 -0.222520 -0.197163 -0.059597 -0.047111 -0.037234 -0.035552 0.079864 0.085224 0.093415 0.104476 0.107911 0.130905 0.133905 0.136290 0.140178 0.142870 0.157013 0.159947 0.166370 0.166515 0.188748 0.207664 0.212641 0.215756 0.233183 0.236246 0.236326 0.264700 0.268988 0.270518 0.285346 0.296446 0.302231 0.316880 0.326854 0.341801 0.345796 0.355794 0.356630 0.364719 0.365468 0.372012 0.378506 0.387393 0.390958 0.403036 0.407684 0.416857 0.419969 0.431334 0.437388 0.439330 0.457435 0.462618 0.489568 0.506678 0.517201 0.525287 0.551096 0.574515 0.597070 0.617046 0.619555 0.628914 0.640150 0.665579 0.667336 0.684278 0.684903 0.740570 0.747613 0.805586 0.861593 0.890684 0.905308 0.915460 0.919506 0.936166 0.948404 0.987469 1.034544 1.052372 1.073180 1.093046 1.104227 1.121523 1.144879 1.163857 1.185313 1.232271 1.244761 1.295009 1.328637 1.380594 1.488638 1.505207 22.283593 22.441546 22.501283 22.553813 22.555503 22.602604 22.641392 22.651897 22.669989 22.674968 22.741892 22.781822 31.542472 22.045948 15.953929 15.955390 15.955306 15.954991 15.955174 15.953824 15.956287 15.955254 15.956410 15.954687 15.955489 15.955655 1.810587 1.500509 1.652847 1.596898 1.607471 1.637351 1.535702 1.562022 1.538172 1.449143 1.524036 1.046329 1.176344 1.314516 1.385073 1.280002 1.331261 1.042472 1.301923 1.160875 1.280656 1.214334 1.135143 1.307701 1.056148 1.338392 1.519718 1.306475 1.232571 1.138312 1.204850 1.895656 1.598378 1.483278 1.457396 1.410222 1.827044 1.183912 1.379061 1.181872 1.290422 1.116691 1.180430 1.186105 1.179495 1.148897 1.292426 1.227869 1.177531 0.952513 1.499535 1.352028 0.995065 0.854691 1.278974 1.261719 1.302962 1.243916 1.415843 1.250100 1.260521 1.672110 1.320459 1.514919 1.248161 1.840100 1.470125 1.706463 1.514686 1.861756 2.125367 1.771912 1.686522 2.071660 1.444201 1.480303 2.357254 1.903071 1.866253 2.154669 2.081374 2.060920 1.997299 2.123036 1.600205 1.773164 1.982080 2.334183 1.961097 2.650133 3.255346 2.011807 2.066325 3.087309 2.333262 2.034570 2.271704 2.084896 2.091425 2.726768 2.316338 2.433864 2.561363 3.000658 2.832491 2.975091 2.930293 2.927814 2.857290 3.056176 3.070355 2.755737 2.797780 2.856112 2.539553 2.655820 2.628959 2.532733 2.841215 2.604311 2.703405 2.639099 2.676610 3.112201 3.722578 3.024972 57.409848 57.405899 57.411517 57.406644 57.406027 57.403128 57.393159 57.400793 57.395301 57.389275 57.383474 57.382712 80.069114 5.151836741828D+02 PT531.100S 2017-05-31T00:02:19.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 N C C C C C C C C C C C C H H H H H H H H H H H 0.024560 -0.163341 0.412551 0.341264 -0.352183 -0.405793 -0.405804 -0.820534 -0.175812 -0.227836 -0.227748 -0.397023 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6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.15980 0.83026 0.89175 0.75063 1.01132 1.08589 0.81567 0.01039 0.15646 0.28181 1.17439 0.81383 0.75917 0.48264 0.91497 0.87842 0.77327 -0.03003 0.12831 0.26293 1.17436 0.81386 0.75589 0.43418 0.90280 0.77388 0.91940 -0.15186 0.19287 -0.19930 1.17442 0.81393 0.75737 0.39927 0.91538 0.90372 0.75277 -0.11912 -0.13025 0.21244 1.17443 0.81406 0.75782 0.51864 0.92308 0.93506 0.74405 0.08077 0.13632 0.24256 1.17440 0.81402 0.75346 0.55033 0.91943 0.75913 0.92862 0.06707 0.24951 0.17235 1.17440 0.81402 0.75346 0.55032 0.91943 0.75914 0.92862 0.06707 0.24951 0.17235 1.17418 0.81428 0.72169 0.74554 0.93041 0.87373 0.93084 0.22553 0.16529 0.23110 1.17440 0.81414 0.75596 0.51057 0.94193 0.91413 0.75587 0.14506 -0.08674 0.24616 1.17442 0.81415 0.75579 0.51904 0.91776 0.75278 0.93185 0.01894 0.24630 0.09132 1.17442 0.81415 0.75579 0.51904 0.91776 0.75278 0.93185 0.01894 0.24630 0.09132 1.17442 0.81416 0.76903 0.49424 0.86845 0.95967 0.75574 0.13680 0.17534 0.22512 1.17442 0.81417 0.75533 0.53376 0.93766 0.75460 0.90941 0.14206 0.24720 -0.02885 0.51569 0.24263 0.51538 0.24271 0.51538 0.24271 0.51128 0.26949 0.50711 0.24448 0.50711 0.24447 0.51380 0.25725 0.51609 0.25778 0.51609 0.25778 0.51660 0.24119 0.51595 0.25612 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 N C C C C C C C C C C C C H H H H H H H H H H H 0.006026 -0.157898 0.383912 0.320066 -0.326767 -0.388332 -0.388344 -0.812598 -0.171492 -0.222348 -0.222349 -0.372979 -0.239790 0.241682 0.241904 0.241905 0.219235 0.248410 0.248418 0.228951 0.226122 0.226123 0.242213 0.227930 0.00000 3.40502460e-01 9.59186014e-01 4.43906932e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8655 2.4380 0.0001 2.5871 -61.9368 -78.7151 -72.7787 0.5094 -0.0001 0.0005 9.2067 -7.5716 -1.6351 0.5094 -0.0001 0.0005 8.2172 1.0211 0.0090 20.5882 -7.2114 0.0014 -19.3001 -3.5390 0.0033 0.0010 -2214.2745 -590.4013 -314.2460 -13.4328 0.0125 0.9982 -0.0252 0.0203 -0.0265 -516.7198 -477.3385 -168.4228 0.0017 0.0051 1.8606 0 -517.9128259 4.298E-9 1.546E-4 6.8449513,-5.6292802,-1.2156712,0.3787563,-0.0001089,0.0003612 C01 [X(C12H11N1)] 0.3405025 0.959186 0.0000444 @ -0.000223225 0.000636411 -0.000000175 -0.000031458 -0.000938313 -0.000000352 0.000032058 0.000073172 -0.000000737 0.000055442 0.000398948 0.000000458 -0.000103605 0.000091322 0.000000214 0.000059116 -0.000013832 -0.000071628 0.000057765 -0.000013084 0.000071725 0.000116470 -0.000032884 -0.000000159 -0.000020307 -0.000161293 0.000000831 -0.000063813 0.000030215 -0.000044911 -0.000062595 0.000030154 0.000044649 0.000306579 -0.000069513 -0.000000750 -0.000018170 -0.000027950 0.000000022 0.000021407 -0.000002532 -0.000000205 -0.000008666 -0.000006603 0.000040147 -0.000008653 -0.000006611 -0.000040143 -0.000095427 -0.000033056 -0.000000111 0.000022536 0.000026103 0.000018873 0.000022748 0.000026278 -0.000018415 -0.000045854 -0.000030140 -0.000000337 -0.000020782 -0.000004596 0.000025977 -0.000021151 -0.000004511 -0.000025328 0.000009337 0.000025792 0.000000325 0.000020247 0.000006525 0.000000030 158.13509999999997 AuxInfo=1/0/N:8,13,10,11,9,5,6,7,12,4,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2/rA:24N2C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:s1;s2;s2;s4;s3;s3;s4;s5;s6;s7;s1s9;s10s11;s5;s6;s7;s8;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000066302 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C12H11N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 158.13509999999997 0 1 AuxInfo=1/0/N:8,13,10,11,9,5,6,7,12,4,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2/rA:24N2C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:s1;s2;s2;s4;s3;s3;s4;s5;s6;s7;s1s9;s10s11;s5;s6;s7;s8;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8536.inp" -scrdir="/scratch/" chk=000066302-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000066302 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 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 (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| 0.000936 0.000154 0.005918 0.001540 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.359268e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 701.2724116993 152 356 152 45 45 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 24 24 24 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 0 158.13509999999997 AuxInfo=1/0/N:8,13,10,11,9,5,6,7,12,4,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2/rA:24N2C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:s1;s2;s2;s4;s3;s3;s4;s5;s6;s7;s1s9;s10s11;s5;s6;s7;s8;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.371061 0.000000 2.443962 1.504562 0.000000 2.460750 1.430079 2.551563 0.000000 2.826779 2.431502 3.825487 1.417249 0.000000 3.320208 2.537309 1.417625 3.425689 4.679161 0.000000 3.320345 2.537316 1.417623 3.425585 4.679096 2.443114 0.000000 3.844726 2.571806 2.993128 1.516619 2.556153 3.628709 3.628511 0.000000 2.440661 2.783923 4.287600 2.452854 1.412037 5.153584 5.153609 3.850228 0.000000 4.585661 3.837169 2.458148 4.699949 6.020598 1.413400 2.823099 4.639987 6.535121 0.000000 4.585761 3.837174 2.458147 4.699875 6.020550 2.823098 1.413402 4.639836 6.535143 2.444495 0.000000 1.364144 2.347663 3.702325 2.793747 2.423874 4.551871 4.551983 4.310094 1.411911 5.880307 5.880394 0.000000 5.107345 4.348475 2.843914 5.225805 6.593912 2.450713 2.450714 5.073412 7.130916 1.414091 1.414091 6.447801 0.000000 3.923179 3.431766 4.721650 2.177112 1.096399 5.514601 5.514491 2.763147 2.181448 6.815419 6.815334 3.425504 7.384137 0.000000 3.376384 2.742035 2.177323 3.471514 4.544925 1.096168 3.436191 3.781243 4.958410 2.179042 3.919190 4.427065 3.443318 5.342909 0.000000 3.376629 2.742051 2.177323 3.471334 4.544809 3.436193 1.096169 3.780909 4.958461 3.919191 2.179043 4.427273 3.443319 5.342712 4.341112 0.000000 4.632903 3.484405 4.083618 2.173061 2.653221 4.683044 4.682745 1.103951 4.061885 5.687739 5.687497 4.832233 6.131137 2.396915 4.721088 4.720563 0.000000 4.197277 2.894776 2.959976 2.178007 3.292785 3.141449 3.767334 1.105385 4.499459 4.047895 4.551047 4.816758 4.672376 3.537605 3.168231 4.209644 1.789891 0.000000 4.197215 2.894656 2.959698 2.178016 3.292926 3.767187 3.140962 1.105381 4.499581 4.550827 4.047414 4.816796 4.672013 3.537815 4.209638 3.167681 1.789893 1.770314 0.000000 3.421516 3.878258 5.381298 3.453068 2.190473 6.221304 6.221330 4.743762 1.094870 7.611716 7.611738 2.181614 8.223941 2.533970 5.960811 5.960863 4.767958 5.419189 5.419351 0.000000 5.399625 4.712394 3.448048 5.512195 6.788201 2.176526 3.919032 5.392174 7.294782 1.095958 3.439283 6.647386 2.180226 7.546051 2.505598 5.015097 6.379604 4.641000 5.406673 8.344462 0.000000 5.399773 4.712401 3.448046 5.512082 6.788124 3.919029 2.176526 5.391943 7.294815 3.439282 1.095956 6.647520 2.180224 7.545912 5.015094 2.505596 6.379219 5.406822 4.640466 8.344498 4.347541 0.000000 2.088938 3.319278 4.532900 3.889274 3.430714 5.310254 5.310420 5.405195 2.189996 6.581060 6.581193 1.096272 7.137391 4.352554 5.153749 5.154056 5.916826 5.885939 5.885982 2.533796 7.306766 7.306977 0.000000 6.176149 5.444362 3.939801 6.296748 7.675932 3.444349 3.444350 6.044814 8.226639 2.181592 2.181591 7.524760 1.095890 8.442536 4.349244 4.349245 7.070324 5.585879 5.585515 9.319476 2.514205 2.514204 8.182793 0.000000 C12H11N 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 0 158.13509999999997 AuxInfo=1/0/N:8,13,10,11,9,5,6,7,12,4,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2/rA:24N2C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:s1;s2;s2;s4;s3;s3;s4;s5;s6;s7;s1s9;s10s11;s5;s6;s7;s8;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.8396001 0.5023271 0.4610007 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= 5050 NPrTT= 25957 LenC2= 4773 LenP2D= 16736. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.14D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 150 150 150 150 150 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -517.735908116574 -517.802973378801 -0.067065262227 -517.899678674545 -0.096705295744 -517.900893438582 -0.001214764037 -517.912105236616 -0.011211798034 -517.912782904804 -0.000677668188 -517.912808569159 -0.000025664356 -517.912811227210 -0.000002658051 -517.912826260598 -0.000015033388 -517.912826321103 -0.000000060505 -517.912826423116 -0.000000102013 -517.912826546505 -0.000000123389 -517.912826551529 -0.000000005023 -517.912826551909 -0.000000000380 -517.912826551940 -0.000000000031 -517.912826551955 -0.000000000015 -517.912826552 16 5.151836694358e+02 -2.604998709617e+03 8.706298019299e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491704. IVT= 89986 IEndB= 89986 NGot= 402653184 MDV= 334952193 LenX= 334952193 LenY= 334928648 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652788 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69408882. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 6.42D-15 1.33D-09 XBig12= 3.21D+02 8.69D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 6.42D-15 1.33D-09 XBig12= 6.06D+01 1.77D+00. 72 vectors produced by pass 2 Test12= 6.42D-15 1.33D-09 XBig12= 2.63D-01 7.25D-02. 72 vectors produced by pass 3 Test12= 6.42D-15 1.33D-09 XBig12= 2.12D-04 1.87D-03. 51 vectors produced by pass 4 Test12= 6.42D-15 1.33D-09 XBig12= 2.13D-08 2.38D-05. 8 vectors produced by pass 5 Test12= 6.42D-15 1.33D-09 XBig12= 1.58D-12 1.46D-07. 2 vectors produced by pass 6 Test12= 6.42D-15 1.33D-09 XBig12= 5.37D-16 3.08D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 349 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 179.851 -6.007 103.909 0.001 0.004 98.560 319.166 -10.089 197.162 0.002 0.014 196.562 (Enter /mnt/data/applications/G09/g09/l716.exe) PT948.400S 2017-05-31T00:06:31.000+02:00 -13.99478 -9.94287 -9.93248 -9.92737 -9.92099 -9.91599 -9.91423 -9.90619 -9.90609 -9.90568 -9.90517 -9.90515 -9.89707 -0.86307 -0.77611 -0.74071 -0.71531 -0.67310 -0.67063 -0.63140 -0.57742 -0.54986 -0.54425 -0.52660 -0.47388 -0.44702 -0.44102 -0.41243 -0.40573 -0.39185 -0.37707 -0.37119 -0.37106 -0.35815 -0.34934 -0.33840 -0.32846 -0.31850 -0.30125 -0.29771 -0.25350 -0.22806 -0.22490 -0.22252 -0.19716 -0.05960 -0.04711 -0.03723 -0.03555 0.07986 0.08522 0.09341 0.10448 0.10791 0.13090 0.13391 0.13629 0.14018 0.14287 0.15701 0.15995 0.16637 0.16651 0.18875 0.20766 0.21264 0.21576 0.23318 0.23625 0.23633 0.26470 0.26899 0.27052 0.28535 0.29645 0.30223 0.31688 0.32685 0.34180 0.34580 0.35579 0.35663 0.36472 0.36547 0.37201 0.37850 0.38739 0.39096 0.40304 0.40768 0.41686 0.41997 0.43133 0.43739 0.43933 0.45743 0.46262 0.48957 0.50668 0.51720 0.52529 0.55110 0.57451 0.59707 0.61705 0.61955 0.62891 0.64015 0.66558 0.66733 0.68428 0.68490 0.74057 0.74761 0.80559 0.86159 0.89069 0.90531 0.91546 0.91951 0.93617 0.94840 0.98747 1.03455 1.05237 1.07318 1.09305 1.10423 1.12152 1.14488 1.16386 1.18532 1.23227 1.24476 1.29501 1.32864 1.38059 1.48864 1.50521 22.28359 22.44155 22.50128 22.55381 22.55550 22.60260 22.64139 22.65190 22.66999 22.67497 22.74189 22.78182 31.54247 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 N C C C C C C C C C C C C H H H H H H H H H H H 0.006025 -0.157902 0.383906 0.320062 -0.326766 -0.388330 -0.388342 -0.812594 -0.171491 -0.222349 -0.222350 -0.372974 -0.239790 0.241682 0.241905 0.241906 0.219236 0.248410 0.248418 0.228951 0.226122 0.226123 0.242213 0.227931 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 N C C C C C C C C C C C C 0.006025 -0.157902 0.383906 0.320062 -0.085084 -0.146425 -0.146436 -0.096531 0.057459 0.003773 0.003773 -0.130761 -0.011859 0.00000 3.36167078e-01 9.60709143e-01 -1.63757843e-04 1.79850875e+02 -6.00684636e+00 1.03909413e+02 1.15972658e-03 4.28216475e-03 9.85602801e+01 -48.8004 -10.5807 -0.0009 -0.0005 0.0004 7.1548 12.4083 77.9008 83.4307 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 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 -48.5230 77.8819 83.4137 97.3493 179.2085 246.6670 294.3631 316.5559 386.2970 395.2094 449.1463 521.8118 556.2733 567.3593 614.8338 615.3090 702.7732 705.0034 772.0615 786.5958 799.0033 814.2819 853.2660 921.8198 929.3414 975.2602 981.5847 986.6744 988.1727 994.9162 1009.9732 1039.2040 1046.6026 1051.2334 1077.2207 1114.1018 1171.8661 1182.9248 1186.9880 1264.6573 1290.4987 1301.4887 1310.3606 1369.8439 1402.0508 1420.0225 1425.0899 1427.7639 1462.7008 1475.0466 1487.6679 1552.1062 1583.0469 1585.4679 1613.9695 2981.4862 3063.3453 3083.7722 3120.9753 3123.6703 3126.4093 3130.7060 3138.2531 3147.8185 3161.9080 3163.2346 3.8286 3.8744 4.2327 1.0746 3.0556 3.7402 5.3974 3.9754 3.1094 2.8185 3.5338 4.1096 3.2399 3.9895 7.6313 6.1631 4.2855 1.8526 2.0038 5.5315 1.2194 5.7038 1.2455 1.4264 1.3506 1.3878 1.3734 1.5516 5.8182 1.3367 5.2174 2.2670 1.5528 2.5195 1.6031 1.6429 1.0525 1.6474 1.1162 1.9146 4.2831 3.7801 1.3606 7.1132 1.2211 1.8981 2.6463 2.1933 1.0471 1.1326 2.6920 5.7157 5.8656 6.0492 6.2649 1.0365 1.0970 1.1002 1.0844 1.0869 1.0877 1.0923 1.0924 1.0968 1.1000 1.1017 0.0053 0.0138 0.0174 0.0060 0.0578 0.1341 0.2756 0.2347 0.2734 0.2594 0.4200 0.6593 0.5907 0.7566 1.6997 1.3748 1.2470 0.5425 0.7037 2.0165 0.4587 2.2282 0.5343 0.7141 0.6873 0.7777 0.7797 0.8900 3.3474 0.7796 3.1356 1.4425 1.0021 1.6404 1.0960 1.2015 0.8516 1.3582 0.9266 1.8041 4.2026 3.7726 1.3764 7.8642 1.4142 2.2551 3.1664 2.6343 1.3199 1.4519 3.5103 8.1127 8.6606 8.9591 9.6151 5.4288 6.0655 6.1644 6.2231 6.2483 6.2639 6.3077 6.3391 6.4034 6.4793 6.4951 0.3389 1.4745 1.7952 1.0428 0.3839 0.3984 0.6118 4.6745 2.2211 0.0173 0.5155 4.0555 3.0429 6.0642 8.5784 0.0145 5.9842 51.3676 46.1592 0.4825 52.6777 1.2363 0.0006 2.9855 0.2168 0.0098 0.0357 10.0847 0.6609 0.3136 18.5862 0.1744 6.9371 2.2444 9.4587 9.4850 0.0177 0.3825 0.7613 2.7554 3.7762 0.6347 0.4244 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