Gaussian 09 GINC-KIMIK2027 CBGUSER 000012856 EM64L-G09RevD.01 21-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 204.20679999999993 0 1 AuxInfo=1/0/N:11,10,13,14,9,12,8,15,5,7,4,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2/rA:23SN2N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s1;s2s4;s1s2;s3s6;s4;s5;s8;s9s10;s7;s12;s13;s3s14;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17149.inp" -scrdir="/scratch/" chk=000012856.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 000012856 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 14.0030740 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 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 6 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 4 6 5 6 7 15 5 8 9 7 12 10 16 11 17 11 18 19 13 20 14 21 15 22 23 1.7243 1.7104 1.3872 1.3125 1.3501 1.352 1.3982 1.4041 1.4119 1.4437 1.3832 1.3971 1.0857 1.3978 1.0865 1.3906 1.0869 1.0866 1.3904 1.085 1.3904 1.0859 1.3855 1.084 1.085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 7 1 1 5 2 2 4 1 1 2 3 3 6 4 4 10 5 5 11 8 8 11 9 9 10 7 7 13 12 12 14 13 13 15 3 3 14 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 6 6 15 5 8 8 4 9 9 2 7 7 6 12 12 10 16 16 11 17 17 11 18 18 10 19 19 13 20 20 14 21 21 15 22 22 14 23 23 89.6707 109.5726 116.1831 109.0812 129.0408 121.8779 115.1709 126.1518 118.6773 116.5046 118.6273 124.8681 114.4557 124.3837 121.1606 118.2901 121.2474 120.4626 119.7484 120.3215 119.9301 120.8694 119.4679 119.6627 120.5369 119.6341 119.829 117.7412 122.2835 119.9751 119.7418 120.1414 120.1168 117.9065 121.0116 121.082 124.0438 115.1636 120.7926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 6 6 4 4 6 6 5 5 15 15 7 7 1 1 8 8 1 1 5 5 2 2 4 4 1 1 2 2 3 3 6 6 4 4 16 16 5 5 17 17 8 8 18 18 7 7 20 20 12 12 21 21 13 13 22 22 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 4 4 6 6 5 5 6 6 7 7 15 15 5 5 5 5 8 8 8 8 9 9 9 9 7 7 7 7 12 12 12 12 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 5 8 2 7 4 9 1 7 6 12 14 23 2 9 2 9 10 16 10 16 11 17 11 17 3 12 3 12 13 20 13 20 11 18 11 18 10 19 10 19 9 19 9 19 14 21 14 21 15 22 15 22 3 23 3 23 0.009 -179.9904 -0.0142 -179.9656 -0.0069 179.9958 0.0145 179.9625 -179.9982 -0.0047 -0.0057 -179.9904 -0.0031 179.9944 179.9964 -0.0062 -179.9994 0.0 0.0013 -179.9993 -179.9957 0.0008 0.0071 -179.9964 -30.0442 149.9621 150.0089 -29.9849 0.0107 179.8326 -179.9962 -0.1743 0.0027 -179.9967 -179.9967 0.0039 -0.0033 179.9963 -179.9998 -0.0002 -0.0017 179.9987 179.9977 -0.0019 -0.0065 179.9486 -179.8327 0.1225 -0.0028 179.989 -179.9579 0.0339 0.0093 179.9933 -179.9824 0.0015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 130 138 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 23 23 23 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= 6105 NPrTT= 31214 LenC2= 5483 LenP2D= 18433. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 6.68D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00817 0.01795 0.01874 0.01921 0.02012 0.02027 0.02055 0.02057 0.02080 0.02154 0.02157 0.02179 0.02206 0.02237 0.02252 0.02270 0.02277 0.02290 0.02327 0.02432 0.13803 0.15999 0.16000 0.16000 0.16000 0.16013 0.16068 0.16076 0.21105 0.22027 0.22051 0.22557 0.22733 0.23724 0.24760 0.24898 0.25088 0.25452 0.26873 0.31689 0.35181 0.35228 0.35238 0.35303 0.35339 0.35430 0.35446 0.35605 0.39811 0.40587 0.41255 0.43847 0.44689 0.44984 0.45467 0.46081 0.46901 0.47393 0.47597 0.49742 0.54042 0.55294 0.64223 RFO step: Lambda=-4.74755786D-07. 1 2 0.00050201 0.00000027 0.00000027 0.00000015 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 3.42392 3.50165 2.65559 2.49804 2.59278 2.57082 2.71510 2.66304 2.67745 2.77143 2.68521 2.66940 2.06774 2.65917 2.06715 2.68899 2.06995 2.06950 2.66296 2.06612 2.67498 2.06914 2.67465 2.06779 2.07051 1.50835 1.95458 2.05587 1.93207 2.23617 2.11494 2.00779 2.18262 2.09277 2.02198 2.06741 2.19379 2.03104 2.14428 2.10786 2.06250 2.11780 2.10289 2.07446 2.08143 2.12730 2.11308 2.08242 2.08769 2.10862 2.08950 2.08507 2.06767 2.07791 2.13761 2.07949 2.10004 2.10365 2.06829 2.11743 2.09747 2.15078 2.02176 2.11064 -0.00015 -3.14128 0.00014 -3.14155 -0.00005 -3.14159 -0.00008 -3.14157 -3.14123 0.00019 -0.00064 -3.14072 0.00015 -3.14149 3.14132 -0.00032 3.14146 -0.00012 0.00037 -3.14121 3.14152 0.00025 -0.00003 -3.14130 0.00024 -3.14119 -3.14146 0.00031 0.00009 3.14120 3.14150 -0.00057 -0.00008 3.14151 3.14149 -0.00010 0.00031 -3.14151 3.14157 -0.00024 -0.00026 3.14155 3.14133 -0.00004 0.00006 3.14144 -3.14103 0.00034 -0.00047 3.14122 3.14133 -0.00016 0.00079 3.14079 -3.14090 -0.00089 -0.00026 -0.00003 0.00003 0.00017 0.00007 0.00001 0.00024 0.00003 -0.00006 -0.00002 0.00000 -0.00002 0.00003 -0.00001 0.00002 0.00009 0.00001 0.00002 0.00009 0.00000 0.00006 0.00001 0.00009 0.00002 0.00002 0.00002 -0.00005 0.00002 0.00008 0.00001 -0.00009 -0.00008 0.00004 0.00005 0.00003 0.00008 -0.00011 -0.00001 0.00001 0.00000 0.00004 -0.00004 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00003 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 -0.00003 0.00003 -0.00003 0.00003 -0.00020 -0.00007 -0.00004 -0.00004 -0.00001 -0.00001 -0.00003 0.00003 0.00001 0.00000 -0.00004 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00003 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00003 0.00002 0.00001 -0.00003 -0.00007 0.00009 -0.00002 -0.00001 0.00003 0.00001 0.00000 0.00000 0.00000 0.00004 -0.00004 0.00000 -0.00002 0.00002 0.00000 -0.00003 0.00003 0.00001 0.00008 -0.00009 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00003 0.00000 -0.00002 0.00002 0.00003 0.00000 -0.00002 -0.00003 0.00001 0.00004 0.00001 0.00002 -0.00001 -0.00007 0.00000 0.00001 -0.00003 -0.00005 0.00000 -0.00002 0.00004 0.00005 0.00001 0.00002 -0.00001 0.00001 0.00002 0.00004 0.00036 0.00042 0.00036 0.00042 0.00008 0.00002 0.00001 -0.00005 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 0.00005 0.00009 -0.00005 -0.00003 -0.00009 -0.00007 0.00006 0.00005 0.00004 0.00003 -0.00107 -0.00047 0.00006 0.00029 0.00011 0.00001 0.00051 0.00009 -0.00012 -0.00003 -0.00007 -0.00008 0.00007 -0.00003 0.00004 0.00016 0.00003 0.00004 0.00020 0.00000 0.00010 0.00001 0.00015 0.00005 0.00005 0.00010 -0.00016 0.00007 0.00029 0.00005 -0.00033 -0.00034 0.00016 0.00017 0.00012 0.00036 -0.00048 -0.00003 0.00002 0.00001 0.00017 -0.00023 0.00005 -0.00002 0.00001 0.00001 0.00001 0.00006 -0.00007 0.00000 -0.00001 0.00001 -0.00004 0.00017 -0.00013 0.00003 -0.00011 0.00009 -0.00003 0.00002 0.00001 -0.00005 0.00003 0.00002 0.00038 0.00014 -0.00035 -0.00023 0.00011 -0.00021 0.00021 0.00007 -0.00051 -0.00026 0.00114 -0.00128 -0.00037 -0.00007 -0.00016 0.00015 -0.00005 0.00003 -0.00031 -0.00023 0.00051 -0.00006 0.00018 -0.00040 -0.00098 -0.00122 -0.00084 -0.00107 -0.00031 0.00015 -0.00006 0.00040 0.00016 0.00007 0.00008 -0.00001 -0.00033 -0.00020 0.00026 0.00040 0.00017 0.00003 0.00025 0.00012 0.00004 0.00034 -0.00044 -0.00014 0.00076 0.00052 0.00046 0.00023 -0.00140 0.00114 -0.00117 0.00137 -0.00127 -0.00054 0.00002 0.00025 0.00011 0.00001 0.00048 0.00012 -0.00011 -0.00003 -0.00010 -0.00010 0.00007 -0.00003 0.00003 0.00015 0.00002 0.00004 0.00020 -0.00001 0.00009 0.00001 0.00013 0.00004 0.00005 0.00012 -0.00016 0.00008 0.00031 0.00004 -0.00035 -0.00036 0.00018 0.00018 0.00009 0.00030 -0.00038 -0.00005 0.00000 0.00005 0.00018 -0.00023 0.00005 -0.00003 0.00006 -0.00003 0.00001 0.00004 -0.00005 0.00000 -0.00004 0.00004 -0.00003 0.00025 -0.00022 0.00003 -0.00011 0.00007 -0.00004 0.00000 0.00004 -0.00005 0.00001 0.00004 0.00041 0.00014 -0.00038 -0.00025 0.00012 -0.00018 0.00023 0.00009 -0.00051 -0.00034 0.00114 -0.00127 -0.00040 -0.00012 -0.00015 0.00012 -0.00001 0.00008 -0.00030 -0.00021 0.00050 -0.00005 0.00020 -0.00036 -0.00062 -0.00079 -0.00048 -0.00065 -0.00023 0.00017 -0.00005 0.00035 0.00017 0.00009 0.00008 0.00000 -0.00033 -0.00020 0.00024 0.00037 0.00015 0.00002 0.00023 0.00010 0.00002 0.00036 -0.00039 -0.00005 0.00071 0.00050 0.00037 0.00016 -0.00134 0.00119 -0.00113 0.00139 3.42265 3.50110 2.65561 2.49829 2.59289 2.57083 2.71558 2.66316 2.67735 2.77140 2.68510 2.66930 2.06781 2.65913 2.06718 2.68914 2.06997 2.06954 2.66315 2.06611 2.67507 2.06915 2.67478 2.06783 2.07056 1.50848 1.95442 2.05594 1.93238 2.23621 2.11460 2.00743 2.18280 2.09296 2.02207 2.06771 2.19341 2.03099 2.14428 2.10791 2.06268 2.11757 2.10294 2.07443 2.08148 2.12728 2.11309 2.08246 2.08764 2.10862 2.08946 2.08510 2.06763 2.07816 2.13739 2.07952 2.09994 2.10373 2.06825 2.11743 2.09751 2.15074 2.02177 2.11068 0.00026 -3.14114 -0.00024 3.14139 0.00007 3.14141 0.00015 -3.14148 3.14144 -0.00014 0.00050 3.14120 -0.00025 3.14158 3.14116 -0.00019 3.14144 -0.00004 0.00006 -3.14142 -3.14116 0.00020 0.00017 3.14153 -0.00038 3.14121 3.14125 -0.00035 -0.00014 3.14137 3.14145 -0.00022 0.00009 -3.14159 3.14157 -0.00010 -0.00002 3.14148 -3.14138 0.00013 -0.00011 3.14157 3.14156 0.00006 0.00009 -3.14138 -3.14142 0.00029 0.00023 -3.14147 -3.14148 0.00000 -0.00055 -3.14121 3.14116 0.00050 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000256 0.000046 0.002586 0.000502 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.558139e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 2 3 3 4 4 5 6 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 4 6 5 6 7 15 5 8 9 7 12 10 16 11 17 11 18 19 13 20 14 21 15 22 23 1.8119 1.853 1.4053 1.3219 1.372 1.3604 1.4368 1.4092 1.4168 1.4666 1.421 1.4126 1.0942 1.4072 1.0939 1.423 1.0954 1.0951 1.4092 1.0933 1.4155 1.0949 1.4154 1.0942 1.0957 -DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0001|-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 = 0.0 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 4 5 7 1 1 5 2 2 4 1 1 2 3 3 6 4 4 10 5 5 11 8 8 11 9 9 10 7 7 13 12 12 14 13 13 15 3 3 14 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 6 6 15 5 8 8 4 9 9 2 7 7 6 12 12 10 16 16 11 17 17 11 18 18 10 19 19 13 20 20 14 21 21 15 22 22 14 23 23 86.4223 111.9892 117.7924 110.6996 128.123 121.1774 115.038 125.055 119.907 115.8509 118.4541 125.695 116.3702 122.8582 120.7717 118.1725 121.341 120.4865 118.8576 119.257 121.8854 121.0704 119.314 119.6156 120.8152 119.7193 119.4655 118.4685 119.0555 122.476 119.146 120.3236 120.5304 118.5041 121.3199 120.176 123.2308 115.8384 120.9307 -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 = -0.0001|-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 = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 6 6 4 4 6 6 5 5 15 15 7 7 1 1 8 8 1 1 5 5 2 2 4 4 1 1 2 2 3 3 6 6 4 4 16 16 5 5 17 17 8 8 18 18 7 7 20 20 12 12 21 21 13 13 22 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 4 4 6 6 5 5 6 6 7 7 15 15 5 5 5 5 8 8 8 8 9 9 9 9 7 7 7 7 12 12 12 12 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 5 8 2 7 4 9 1 7 6 12 14 23 2 9 2 9 10 16 10 16 11 17 11 17 3 12 3 12 13 20 13 20 11 18 11 18 10 19 10 19 9 19 9 19 14 21 14 21 15 22 15 22 3 23 3 -0.0085 -179.9822 0.0077 180.0026 -0.0027 180.0 -0.0045 -179.9989 180.0209 0.0109 -0.0367 180.0502 0.0085 180.006 179.9843 -0.0182 179.9922 -0.0068 0.021 -179.978 -180.0043 0.0142 -0.0015 180.017 0.0135 180.0233 180.0079 0.0176 0.0051 179.9777 179.9947 -0.0327 -0.0046 -180.0047 179.9944 -0.0057 0.0178 180.005 -180.0012 -0.014 -0.015 179.9977 179.9851 -0.0022 0.0036 -180.0087 -179.968 0.0197 -0.0272 -180.0216 -180.0148 -0.0093 0.0453 -180.0458 180.0399 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 204.20679999999993 AuxInfo=1/0/N:11,10,13,14,9,12,8,15,5,7,4,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2/rA:23SN2N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s1;s2s4;s1s2;s3s6;s4;s5;s8;s9s10;s7;s12;s13;s3s14;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.579135 0.000000 2.921384 3.541393 0.000000 1.724278 2.351401 4.392501 0.000000 2.550353 1.387196 4.501894 1.398182 0.000000 1.710424 1.312510 2.349672 2.421732 2.206099 0.000000 2.715915 2.444115 1.350073 3.830384 3.602987 1.443744 0.000000 2.827496 3.666505 5.667850 1.404136 2.449516 3.820952 5.212088 0.000000 3.897821 2.495686 5.866775 2.417201 1.411863 3.566945 4.901622 2.817622 0.000000 4.066896 4.187399 6.779096 2.404793 2.805006 4.714456 6.155959 1.397121 2.421289 0.000000 4.484924 3.740904 6.864657 2.776407 2.430128 4.617894 6.031399 2.424732 1.397764 1.390586 0.000000 3.950411 2.969775 2.417659 4.832083 4.300236 2.462565 1.383188 6.227697 5.414100 7.015877 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3.438301 2.193491 1.094229 2.181183 9.514255 8.807759 11.169741 10.893239 4.372917 2.540578 0.000000 4.813385 5.730173 2.085787 6.505718 6.731575 4.498268 3.313381 7.714196 8.109700 8.924149 9.096214 3.872445 3.437014 2.190420 1.095668 7.851496 8.495007 9.869758 10.143150 4.963488 4.357698 2.528570 0.000000 1.7937606 0.2888962 0.2488219 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= 169 169 169 169 169 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 6105 NPrTT= 31214 LenC2= 5456 LenP2D= 18255. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 7.43D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 169 169 169 169 169 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -968.528459328957 -968.486600032540 0.041859296417 -968.692228956526 -0.205628923986 -968.723095813205 -0.030866856679 -968.774057058133 -0.050961244928 -968.777137919439 -0.003080861306 -968.777634154535 -0.000496235096 -968.777658157222 -0.000024002687 -968.777668358361 -0.000010201139 -968.777626623646 0.000041734715 -968.777626548459 0.000000075187 -968.777626751979 -0.000000203520 -968.777626839979 -0.000000088000 -968.777626856893 -0.000000016914 -968.777626857466 -0.000000000573 -968.777626857473 -0.000000000007 -968.777626857486 -0.000000000013 -968.777626857 17 9.661032012278e+02 -4.223736775834e+03 1.313531717471e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699037. IVT= 111512 IEndB= 111512 NGot= 939524096 MDV= 823504660 LenX= 823504660 LenY= 823473943 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.11157833e-01 -2.58924625e-01 -3.68711647e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.009177609 0.076289224 -0.011751086 0.000835620 -0.023469107 0.001219262 -0.009059751 0.012351139 0.000902447 0.027555598 0.010325277 -0.002844828 0.015846753 -0.028301938 0.005741819 -0.016725163 -0.030865525 0.004791081 0.016817309 0.004905750 0.004424852 -0.002569155 0.005918457 -0.001261394 0.000304379 -0.008969903 0.001981846 0.007863783 0.019582862 -0.003716255 -0.002655736 -0.020111883 0.003844426 -0.006750571 -0.021278441 -0.005724593 -0.008600888 -0.016725080 -0.005254437 -0.014863806 -0.003210515 -0.000474989 0.001527473 0.022688282 0.007466751 0.000471918 0.005871463 -0.001124125 -0.003321020 -0.004927713 0.001067612 0.005053038 0.003048133 -0.000545990 0.004247321 -0.003806411 0.000731067 0.006848473 -0.001970677 -0.000397168 -0.003083903 -0.005315999 -0.002006069 -0.006663817 0.001477903 0.000643981 -0.003900244 0.006494702 0.002285790 0.076289224 0.013958831 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -968.800863132952 -968.800945741788 -0.000082608836 -968.800938847283 0.000006894504 -968.800948366828 -0.000009519545 -968.800937076818 0.000011290010 -968.800936969395 0.000000107423 -968.800937226466 -0.000000257071 -968.800937345900 -0.000000119434 -968.800937388359 -0.000000042459 -968.800937389436 -0.000000001077 -968.800937389475 -0.000000000040 -968.800937389479 -0.000000000004 -968.800937389 12 9.649060792763e+02 -4.179245754604e+03 1.292073861571e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699037. IVT= 111512 IEndB= 111512 NGot= 939524096 MDV= 823504660 LenX= 823504660 LenY= 823473943 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.117180 -14.014629 -14.013627 -9.974927 -9.965592 -9.949782 -9.948077 -9.944563 -9.936711 -9.930246 -9.928244 -9.921163 -9.917336 -9.915716 -9.914360 -7.717805 -5.739452 -5.735530 -5.729225 -0.898569 -0.878071 -0.781164 -0.745293 -0.733083 -0.720862 -0.679230 -0.664226 -0.605870 -0.586100 -0.554836 -0.543892 -0.522842 -0.477226 -0.455054 -0.443823 -0.438948 -0.423955 -0.409222 -0.395990 -0.391995 -0.384336 -0.364037 -0.362181 -0.354637 -0.339069 -0.329536 -0.313747 -0.304516 -0.274146 -0.268788 -0.259969 -0.235411 -0.219156 -0.213304 -0.212956 -0.102261 -0.069065 -0.043499 -0.036195 -0.010050 0.001550 0.047541 0.084188 0.100611 0.101450 0.109436 0.119270 0.122710 0.128236 0.138139 0.143277 0.145386 0.167858 0.182683 0.202393 0.211448 0.214599 0.222161 0.232513 0.254363 0.254588 0.259202 0.268792 0.282485 0.296727 0.298997 0.314203 0.319277 0.320042 0.328838 0.335173 0.340107 0.345781 0.351165 0.356152 0.361069 0.368415 0.368505 0.381104 0.389056 0.395072 0.399423 0.399857 0.401651 0.409624 0.421791 0.435838 0.449466 0.455172 0.474043 0.487682 0.505634 0.506135 0.538166 0.557138 0.571404 0.575840 0.580581 0.599483 0.605059 0.611454 0.616948 0.621236 0.625892 0.658520 0.666565 0.671627 0.709677 0.726297 0.757734 0.799570 0.852989 0.873962 0.881514 0.905588 0.924318 0.932888 0.943519 0.972261 0.984406 0.990782 1.005343 1.052828 1.095823 1.131113 1.139894 1.157907 1.184481 1.199613 1.272004 1.288819 1.386525 1.452628 1.474398 1.482763 5.093902 5.132922 5.246934 7.508037 22.277953 22.365793 22.463085 22.512643 22.533775 22.561323 22.604636 22.637904 22.655604 22.667764 22.727098 22.765337 31.523495 31.550018 191.780934 121.095865 22.045404 22.045822 15.953271 15.953739 15.955527 15.954024 15.953115 15.955792 15.955471 15.954080 15.955292 15.956376 15.954673 15.956289 18.393454 17.456109 17.460732 17.471453 1.830815 1.849397 1.578407 1.705131 1.979554 1.710369 1.745285 1.831758 1.668650 1.568817 1.629022 1.634110 1.470313 1.227218 1.464608 1.366882 1.418532 1.568656 1.352273 1.276412 1.084064 1.442344 1.083595 1.476755 1.647549 1.500351 1.482131 1.098312 1.701631 1.317884 1.386348 1.187393 1.955241 1.897374 1.349172 1.540195 1.665504 1.538937 1.461610 1.584195 2.123807 1.756047 2.513025 1.906790 1.303745 1.852782 1.408740 1.229078 1.314208 1.158924 1.252066 1.314743 1.305468 1.633561 1.392027 1.466547 1.276432 1.116037 1.189340 1.332432 1.233500 1.267981 1.256445 1.286763 1.755821 1.335883 1.625238 1.861740 1.323096 1.840752 1.360437 1.357691 1.365636 2.109474 1.802862 1.902377 2.147014 1.840248 1.465536 2.182649 1.581500 1.530223 1.561277 2.104071 1.518457 2.166851 2.440211 2.511556 2.171295 2.344308 1.503715 2.434200 1.600640 2.798509 2.415470 2.320357 2.682263 2.294848 2.212553 2.563342 2.224505 2.365220 2.441383 2.138814 2.680831 2.400296 2.210858 2.283851 2.682878 2.301225 2.262965 2.549614 2.611515 2.798668 2.890039 2.887148 2.860373 2.788176 2.829824 2.950854 2.818015 2.861584 2.886455 2.870167 2.702366 2.699277 2.928934 2.718443 2.774519 2.741537 2.675831 2.751990 3.402011 2.898464 3.470920 4.141948 13.837635 13.883535 13.863806 29.831191 57.409275 57.409813 57.414652 57.403779 57.408800 57.404203 57.396644 57.394667 57.396225 57.393900 57.384062 57.382162 80.069639 80.067314 495.370701 9.649060792763D+02 PT857.300S 2017-04-21T07:30:49.000+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 S N N C C C C C C C C C C C C H H H H H H H H 0.421651 0.005417 -0.025214 -0.392816 0.282708 -0.390991 0.227367 -0.281489 -0.349997 -0.234975 -0.216325 -0.295353 -0.194572 -0.173416 -0.383090 0.249145 0.259323 0.236273 0.237062 0.277737 0.247312 0.242154 0.252089 0.00000 -9.94978 -9.94808 -9.94456 -9.93671 -9.93025 -9.92824 -9.92116 -9.91734 -9.91572 -9.91436 -7.71780 -5.73945 -5.73553 -5.72923 -0.89857 -0.87807 -0.78116 -0.74529 -0.73308 -0.72086 -0.67923 -0.66423 -0.60587 -0.58610 -0.55484 -0.54389 -0.52284 -0.47723 -0.45505 -0.44382 -0.43895 -0.42395 -0.40922 -0.39599 -0.39200 -0.38434 -0.36404 -0.36218 -0.35464 -0.33907 -0.32954 -0.31375 -0.30452 -0.27415 -0.26879 -0.25997 -0.23541 -0.21916 -0.21330 -0.21296 -0.10226 -0.06906 -0.04350 -0.03619 -0.01005 0.00155 0.04754 0.08419 0.10061 0.10145 0.10944 0.11927 0.12271 0.12824 0.13814 0.14328 0.14539 0.16786 0.18268 0.20239 0.21145 0.21460 0.22216 0.23251 0.25436 0.25459 0.25920 0.26879 0.28248 0.29673 0.29900 0.31420 0.31928 0.32004 0.32884 0.33517 0.34011 0.34578 0.35116 0.35615 0.36107 0.36841 0.36851 0.38110 0.38906 0.39507 0.39942 0.39986 0.40165 0.40962 0.42179 0.43584 0.44947 0.45517 0.47404 0.48768 0.50563 0.50613 0.53817 0.55714 0.57140 0.57584 0.58058 0.59948 0.60506 0.61145 0.61695 0.62124 0.62589 0.65852 0.66657 0.67163 0.70968 0.72630 0.75773 0.79957 0.85299 0.87396 0.88151 0.90559 0.92432 0.93289 0.94352 0.97226 0.98441 0.99078 1.00534 1.05283 1.09582 1.13111 1.13989 1.15791 1.18448 1.19961 1.27200 1.28882 1.38652 1.45263 1.47440 1.48276 5.09390 5.13292 5.24693 7.50804 22.27795 22.36579 22.46309 22.51264 22.53378 22.56132 22.60464 22.63790 22.65560 22.66776 22.72710 22.76534 31.52349 31.55002 191.78093 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 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1.17436 0.81411 0.75074 0.54695 0.89735 0.94774 0.77362 -0.01583 0.15792 0.22851 1.17438 0.81407 0.75382 0.54913 0.91202 0.94469 0.75736 0.01799 0.19130 0.23357 1.17443 0.81416 0.75665 0.52999 0.93355 0.91040 0.75413 0.13347 -0.01603 0.24610 1.17441 0.81417 0.75571 0.51837 0.92884 0.91663 0.76043 0.07693 0.01732 0.25123 1.17438 0.81404 0.75757 0.52673 0.92966 0.93959 0.74385 0.02656 0.15127 0.21951 1.17444 0.81413 0.75923 0.52124 0.92657 0.94022 0.73008 -0.00036 0.09088 0.23335 1.17441 0.81417 0.75846 0.50945 0.94573 0.91012 0.75084 0.14077 -0.07865 0.24272 1.17443 0.81416 0.77075 0.49509 0.87090 0.96234 0.74750 0.13704 0.16961 0.21885 0.51400 0.23938 0.51261 0.22922 0.51512 0.25403 0.51520 0.25309 0.50952 0.21209 0.51431 0.24252 0.51301 0.25199 0.51579 0.23726 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 S N N C C C C C C C C C C C C H H H H H H H H 0.320860 -0.030043 -0.045890 -0.363304 0.330751 -0.341281 0.234364 -0.275459 -0.348331 -0.236855 -0.214054 -0.283152 -0.189769 -0.168019 -0.360679 0.246621 0.258166 0.230850 0.231710 0.278394 0.243174 0.234994 0.246951 0.00000 -3.88391149e-01 -4.45187449e-01 -1.65167000e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9872 -1.1316 -0.0420 1.5022 -63.9814 -88.4809 -99.0598 4.1841 0.2258 0.3980 19.8593 -4.6402 -15.2191 4.1841 0.2258 0.3980 -46.9285 -48.2568 2.6911 1.7995 -16.6933 0.2081 -6.7689 -12.4072 0.3750 0.2553 -3891.6136 -799.7206 -112.1611 -15.2220 -1.7092 -0.6808 -9.1149 -5.3126 -14.1183 -801.9835 -913.6989 -174.4188 4.1789 -0.3529 -10.4982 0 -968.8009374 8.543E-9 1.034E-4 14.7649091,-3.4498923,-11.3150167,3.1107779,0.1679083,0.2959389 C01 [X(C12H8N2S1)] -0.3883911 -0.4451874 -0.0165167 @ 0.000235709 -0.000151893 -0.000017898 0.000007606 -0.000163717 -0.000001665 -0.000029529 0.000044471 0.000052668 -0.000352445 0.000415583 0.000037343 0.000152853 -0.000301989 -0.000026191 -0.000067451 0.000291529 0.000008991 0.000051524 -0.000126488 0.000016878 0.000073464 -0.000103925 -0.000007317 -0.000025638 0.000038769 -0.000033778 -0.000013200 0.000120347 0.000012538 -0.000035945 -0.000079447 0.000013651 0.000103654 -0.000009274 -0.000019848 -0.000076919 -0.000025011 -0.000010817 -0.000047415 -0.000034585 0.000053866 0.000049224 0.000080710 -0.000150319 -0.000014640 0.000030574 -0.000002069 -0.000011349 -0.000015814 0.000012487 0.000014942 -0.000007729 -0.000004288 0.000015183 -0.000010414 -0.000000527 -0.000005230 -0.000004237 0.000014247 0.000009483 -0.000012083 -0.000008144 -0.000021827 0.000006622 0.000009535 -0.000012053 0.000018001 0.000050657 204.20679999999993 AuxInfo=1/0/N:11,10,13,14,9,12,8,15,5,7,4,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2/rA:23SN2N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s1;s2s4;s1s2;s3s6;s4;s5;s8;s9s10;s7;s12;s13;s3s14;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000012856 EM64L-G09RevD.01 21-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C12H8N2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 204.20679999999993 0 1 AuxInfo=1/0/N:11,10,13,14,9,12,8,15,5,7,4,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2/rA:23SN2N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s1;s2s4;s1s2;s3s6;s4;s5;s8;s9s10;s7;s12;s13;s3s14;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30297.inp" -scrdir="/scratch/" chk=000012856-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 000012856 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 14.0030740 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 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000435 0.000105 0.001504 0.000394 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.635365e-07 Optimization completed. -- Stationary point found. 1 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 953.4648781598 174 404 174 55 55 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 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 0 204.20679999999993 AuxInfo=1/0/N:11,10,13,14,9,12,8,15,5,7,4,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2/rA:23SN2N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s1;s2s4;s1s2;s3s6;s4;s5;s8;s9s10;s7;s12;s13;s3s14;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.705015 0.000000 2.985764 3.661984 0.000000 1.811861 2.397525 4.529765 0.000000 2.680944 1.405279 4.650380 1.436769 0.000000 1.852992 1.321907 2.412649 2.509463 2.261277 0.000000 2.859025 2.482059 1.372043 3.942489 3.678463 1.466579 0.000000 2.901951 3.710574 5.820995 1.409220 2.479227 3.916018 5.335635 0.000000 4.036456 2.503887 6.024072 2.470165 1.416847 3.613435 4.959805 2.872826 0.000000 4.163919 4.220437 6.946879 2.420947 2.819987 4.798698 6.264285 1.412588 2.460973 0.000000 4.609199 3.755780 7.032364 2.812388 2.431476 4.680363 6.109785 2.468790 1.407169 1.422952 0.000000 4.193709 2.968515 2.452990 4.984289 4.356676 2.510441 1.420950 6.392524 5.414579 7.131350 6.718703 0.000000 5.283335 4.373834 2.838397 6.293166 5.753776 3.785108 2.431838 7.700894 6.822688 8.506444 8.126753 1.409176 0.000000 5.347327 5.147349 2.442208 6.683958 6.432336 4.241930 2.775958 8.053644 7.651101 9.035826 8.860910 2.435685 1.415541 0.000000 4.334354 4.812588 1.360418 5.885019 5.921818 3.660783 2.339630 7.181351 7.258950 8.298607 8.332082 2.777334 2.432949 1.415364 0.000000 3.135556 4.585127 6.119019 2.187974 3.477372 4.541405 5.864963 1.094202 3.966983 2.181975 3.460400 7.051840 8.286164 8.472789 7.459957 0.000000 4.848360 2.765554 6.426769 3.457797 2.172320 4.047589 5.221074 3.966569 1.093888 3.462905 2.191549 5.388373 6.763699 7.755680 7.560478 5.060758 0.000000 5.064777 5.315641 7.936848 3.415046 3.915276 5.858134 7.319475 2.170333 3.446563 1.095369 2.182919 8.219234 9.588598 10.082996 9.295141 2.504033 4.363150 0.000000 5.703433 4.662790 8.068962 3.907369 3.426697 5.687858 7.086778 3.452541 2.169650 2.181097 1.095133 7.583837 8.991520 9.807020 9.348513 4.353969 2.527997 2.502955 0.000000 4.559521 2.650939 3.422748 4.953820 4.040416 2.719355 2.173366 6.325276 4.870875 6.860075 6.245010 1.093344 2.199031 3.445670 3.869130 7.117622 4.655003 7.955125 7.008260 0.000000 6.289622 5.065543 3.933340 7.161763 6.470031 4.682486 3.432326 8.569602 7.405389 9.273135 8.762452 2.177777 1.094944 2.185722 3.433717 9.221164 7.196991 10.365591 9.553034 2.549162 0.000000 6.380320 6.231216 3.419308 7.765647 7.525266 5.334851 3.869477 9.126963 8.733733 10.126145 9.952858 3.438301 2.193492 1.094229 2.181183 9.514255 8.807759 11.169741 10.893240 4.372918 2.540579 0.000000 4.813385 5.730172 2.085786 6.505718 6.731575 4.498267 3.313381 7.714196 8.109700 8.924148 9.096213 3.872445 3.437014 2.190420 1.095668 7.851495 8.495006 9.869758 10.143150 4.963488 4.357699 2.528570 0.000000 C12H8N2S 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 0 204.20679999999993 AuxInfo=1/0/N:11,10,13,14,9,12,8,15,5,7,4,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2/rA:23SN2N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s1;s2s4;s1s2;s3s6;s4;s5;s8;s9s10;s7;s12;s13;s3s14;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.7937607 0.2888962 0.2488219 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= 6105 NPrTT= 31214 LenC2= 5456 LenP2D= 18255. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 7.43D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 169 169 169 169 169 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -968.571099870886 -968.472111408660 0.098988462226 -968.711650417436 -0.239539008776 -968.740023694416 -0.028373276980 -968.796584741399 -0.056561046983 -968.799982226717 -0.003397485318 -968.800909019512 -0.000926792795 -968.800935033759 -0.000026014247 -968.800956424487 -0.000021390727 -968.800939953588 0.000016470899 -968.800939522732 0.000000430855 -968.800940175301 -0.000000652569 -968.800940247079 -0.000000071778 -968.800940280853 -0.000000033774 -968.800940282588 -0.000000001734 -968.800940282695 -0.000000000107 -968.800940282735 -0.000000000040 -968.800940282748 -0.000000000013 -968.800940283 18 9.649060504450e+02 -4.179245678279e+03 1.292073809391e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699321. IVT= 111796 IEndB= 111796 NGot= 939524096 MDV= 823504376 LenX= 823504376 LenY= 823473659 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= 15225 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118594582. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 9.09D-15 1.39D-09 XBig12= 9.29D+02 2.43D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 9.09D-15 1.39D-09 XBig12= 1.80D+02 2.77D+00. 69 vectors produced by pass 2 Test12= 9.09D-15 1.39D-09 XBig12= 1.38D+00 1.44D-01. 69 vectors produced by pass 3 Test12= 9.09D-15 1.39D-09 XBig12= 1.14D-03 3.53D-03. 60 vectors produced by pass 4 Test12= 9.09D-15 1.39D-09 XBig12= 4.21D-07 6.20D-05. 15 vectors produced by pass 5 Test12= 9.09D-15 1.39D-09 XBig12= 4.27D-11 8.33D-07. 2 vectors produced by pass 6 Test12= 9.09D-15 1.39D-09 XBig12= 4.10D-15 8.41D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 353 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 306.946 4.266 156.356 0.000 0.001 58.304 587.753 24.247 393.057 0.004 0.003 87.205 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1019.100S 2017-04-21T07:35:12.000+02:00 -88.11718 -14.01463 -14.01363 -9.97493 -9.96559 -9.94978 -9.94808 -9.94456 -9.93671 -9.93025 -9.92824 -9.92116 -9.91734 -9.91572 -9.91436 -7.71781 -5.73945 -5.73553 -5.72923 -0.89857 -0.87807 -0.78116 -0.74529 -0.73308 -0.72086 -0.67923 -0.66423 -0.60587 -0.58610 -0.55484 -0.54389 -0.52284 -0.47723 -0.45505 -0.44382 -0.43895 -0.42396 -0.40922 -0.39599 -0.39200 -0.38434 -0.36404 -0.36218 -0.35464 -0.33907 -0.32954 -0.31375 -0.30452 -0.27415 -0.26879 -0.25997 -0.23541 -0.21916 -0.21330 -0.21296 -0.10226 -0.06907 -0.04350 -0.03620 -0.01005 0.00155 0.04754 0.08419 0.10061 0.10145 0.10943 0.11927 0.12271 0.12824 0.13814 0.14327 0.14539 0.16785 0.18268 0.20239 0.21145 0.21460 0.22216 0.23251 0.25436 0.25459 0.25920 0.26878 0.28248 0.29672 0.29900 0.31420 0.31928 0.32004 0.32884 0.33517 0.34010 0.34578 0.35116 0.35615 0.36107 0.36841 0.36850 0.38110 0.38905 0.39507 0.39942 0.39986 0.40165 0.40962 0.42179 0.43584 0.44947 0.45517 0.47404 0.48768 0.50564 0.50613 0.53816 0.55714 0.57140 0.57584 0.58058 0.59948 0.60506 0.61146 0.61694 0.62123 0.62589 0.65851 0.66657 0.67163 0.70968 0.72630 0.75773 0.79957 0.85299 0.87396 0.88152 0.90559 0.92432 0.93288 0.94351 0.97226 0.98440 0.99079 1.00534 1.05282 1.09583 1.13111 1.13989 1.15791 1.18448 1.19961 1.27200 1.28882 1.38652 1.45263 1.47440 1.48276 5.09390 5.13292 5.24694 7.50804 22.27795 22.36579 22.46308 22.51264 22.53377 22.56132 22.60464 22.63790 22.65560 22.66776 22.72710 22.76534 31.52349 31.55002 191.78093 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 S N N C C C C C C C C C C C C H H H H H H H H 0.320868 -0.030034 -0.045897 -0.363283 0.330728 -0.341303 0.234361 -0.275463 -0.348331 -0.236852 -0.214059 -0.283130 -0.189773 -0.168023 -0.360676 0.246624 0.258169 0.230849 0.231714 0.278390 0.243175 0.234998 0.246949 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S N N C C C C C C C C C C C C 0.320868 -0.030034 -0.045897 -0.363283 0.330728 -0.341303 0.234361 -0.028838 -0.090162 -0.006004 0.017655 -0.004740 0.053402 0.066975 -0.113727 0.00000 -3.93049521e-01 4.41396971e-01 7.59947414e-05 3.06945804e+02 4.26571884e+00 1.56356412e+02 -1.31312961e-04 7.94240346e-04 5.83036664e+01 -7.9502 -5.7961 -0.0013 -0.0010 0.0006 3.9723 58.9437 62.6286 92.0768 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 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 58.9402 62.6222 92.0756 162.4255 194.9064 264.3132 298.9372 299.1973 402.4420 404.2075 431.7743 467.4066 488.6907 554.8567 564.7610 608.1874 615.7279 652.3151 677.7387 687.3353 736.1375 747.0839 768.7708 796.7078 844.5965 864.6734 909.3598 926.0409 949.4221 964.0201 965.5525 986.4818 1007.1261 1014.4242 1034.9552 1045.3635 1085.2630 1118.2081 1161.7247 1169.6833 1212.4275 1258.7404 1281.5928 1298.8064 1324.2271 1377.1223 1411.7139 1429.7198 1440.5893 1446.8951 1525.5592 1558.9400 1563.5570 1576.1865 1607.0086 3134.8906 3135.8928 3146.8166 3149.9985 3164.0497 3168.5583 3174.9941 3179.9909 4.9685 5.3641 5.6424 5.2874 5.8741 7.7137 6.0756 5.2655 3.3723 10.1791 3.2447 4.0885 8.7950 3.5964 8.3894 7.8357 5.3924 8.6777 7.5989 7.1611 2.4265 1.9197 1.6602 2.0336 6.6701 1.3975 1.3102 7.7512 1.3827 7.0242 1.4472 1.3209 1.3404 2.2195 2.3923 4.4747 1.6348 1.5339 1.0777 1.1442 3.1268 1.7346 1.5353 2.8700 10.3751 4.4781 1.9563 2.9869 2.2368 2.6288 9.9181 5.9355 6.1589 5.7592 7.3136 1.0882 1.0857 1.0903 1.0902 1.0956 1.0956 1.0998 1.1001 0.0102 0.0124 0.0282 0.0822 0.1315 0.3175 0.3199 0.2777 0.3218 0.9799 0.3564 0.5263 1.2375 0.6523 1.5766 1.7077 1.2045 2.1756 2.0565 1.9933 0.7747 0.6313 0.5781 0.7605 2.8034 0.6156 0.6383 3.9163 0.7343 3.8461 0.7949 0.7574 0.8011 1.3457 1.5098 2.8810 1.1345 1.1301 0.8570 0.9223 2.7081 1.6192 1.4857 2.8525 10.7194 5.0037 2.2971 3.5973 2.7350 3.2425 13.5999 8.4990 8.8711 8.4300 11.1281 6.3008 6.2902 6.3613 6.3736 6.4626 6.4806 6.5323 6.5546 0.1287 5.1423 4.9017 0.2088 1.8920 0.7148 3.7840 0.0062 2.8394 0.0090 6.7712 7.8592 0.2839 2.4472 3.8009 10.1161 2.7418 11.3275 5.7738 10.0800 15.0749 51.0459 60.0962 51.1722 4.6089 1.0978 0.4603 46.4114 2.6086 5.1591 1.8493 0.0303 0.4469 7.0221 2.8629 3.8389 6.2273 4.6394 1.6086 0.9533 4.1507 8.0174 1.9536 14.2471 0.8182 18.0921 20.8214 15.6872 36.6973 20.8911 18.9099 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