Gaussian 09 GINC-KIMIK2019 CBGUSER 000241111 EM64L-G09RevD.01 21-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 360.24169999999975 0 1 AuxInfo=1/0/N:26,27,18,20,19,21,14,16,15,17,22,23,24,25,12,13,10,11,28,6,7,4,5,8,9,1,2,3/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(20,21)(22,23)(24,25)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,26.1,27.1,28.1/rA:48O1O1O1NNN2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;s4;s5;;;s10;s11;s10;s11;s12s14;s13s15;s12s16;s13s17;s6s12;s7s13;s1s4;s2s5;s24;s25;s3s8s9;s14;s15;s16;s17;s18;s19;s20;s21;s4;s5;s22;s23;s26;s26;s26;s27;s27;s27;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6885.inp" -scrdir="/scratch/" chk=000241111.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000241111 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 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 19 20 21 22 23 24 25 26 26 26 27 27 27 24 25 28 10 24 37 11 25 38 8 22 9 23 28 47 28 48 14 16 15 17 18 20 22 19 21 23 18 29 19 30 20 31 21 32 33 34 35 36 39 40 26 27 41 42 43 44 45 46 1.2123 1.2123 1.1988 1.4297 1.4168 1.0216 1.4297 1.4168 1.0216 1.3705 1.3064 1.3705 1.3064 1.4412 1.0229 1.4412 1.0229 1.4059 1.4127 1.4059 1.4127 1.4072 1.4068 1.4735 1.4072 1.4068 1.4735 1.3925 1.0969 1.3925 1.0969 1.3921 1.0866 1.3921 1.0866 1.096 1.096 1.0896 1.0896 1.0999 1.0999 1.504 1.504 1.0978 1.1042 1.0978 1.0978 1.0978 1.1042 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 10 10 24 11 11 25 8 9 6 6 28 7 7 28 4 4 14 5 5 15 18 18 20 19 19 21 10 10 18 11 11 19 10 10 20 11 11 21 12 12 14 13 13 15 12 12 16 13 13 17 6 6 12 7 7 13 1 1 4 2 2 5 24 24 24 41 41 42 25 25 25 44 44 45 3 3 8 4 4 4 5 5 5 6 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 24 37 37 25 38 38 22 23 28 47 47 28 48 48 14 16 16 15 17 17 20 22 22 21 23 23 18 29 29 19 30 30 20 31 31 21 32 32 14 33 33 15 34 34 16 35 35 17 36 36 12 39 39 13 40 40 4 26 26 5 27 27 41 42 43 42 43 43 44 45 46 45 46 46 8 9 9 126.1792 115.4992 118.3216 126.1791 115.4993 118.3216 118.9205 118.9206 116.0305 121.8092 122.1603 116.0304 121.8092 122.1603 122.6691 117.2462 120.0847 122.6692 117.2461 120.0847 119.1906 122.1076 118.7018 119.1906 122.1077 118.7017 119.6645 120.4565 119.879 119.6646 120.4565 119.8789 119.636 120.7994 119.5646 119.6361 120.7994 119.5645 120.7629 119.6708 119.5663 120.7629 119.6707 119.5664 120.6612 120.1506 119.1881 120.6612 120.1506 119.1882 118.9874 125.8307 115.1819 118.9874 125.8307 115.1819 122.6339 123.9052 113.4608 122.6339 123.9054 113.4608 112.6421 109.5604 112.6458 106.708 108.2398 106.7083 112.6411 112.6468 109.5604 108.2399 106.7081 106.7081 125.1784 125.1785 109.6431 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 24 24 37 37 10 10 37 37 25 25 38 38 11 11 38 38 22 22 8 8 23 23 9 9 6 6 47 47 7 7 48 48 4 4 16 16 4 4 14 14 5 5 17 17 5 5 15 15 20 20 22 22 18 18 22 22 18 18 20 20 21 21 23 23 19 19 23 23 19 19 21 21 10 10 29 29 11 11 30 30 10 10 31 31 11 11 32 32 1 1 1 4 4 4 2 2 2 5 5 5 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 24 24 24 24 24 24 25 25 25 25 25 25 10 10 10 10 24 24 24 24 11 11 11 11 25 25 25 25 8 8 22 22 9 9 23 23 28 28 28 28 28 28 28 28 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 19 19 19 19 21 21 21 21 23 23 23 23 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 26 26 26 26 26 26 27 27 27 27 27 27 14 16 14 16 1 26 1 26 15 17 15 17 2 27 2 27 28 47 12 39 28 48 13 40 3 9 3 9 3 8 3 8 18 29 18 29 20 31 20 31 19 30 19 30 21 32 21 32 14 33 14 33 16 35 16 35 6 39 6 39 15 34 15 34 17 36 17 36 7 40 7 40 12 33 12 33 13 34 13 34 12 35 12 35 13 36 13 36 41 42 43 41 42 43 44 45 46 44 45 46 -0.0013 179.9992 179.9962 -0.0034 0.0003 179.9894 -179.9971 -0.008 -0.0059 179.9947 179.9945 -0.0049 -0.0108 -179.9946 179.9888 0.0051 179.9628 0.0034 179.9932 -0.0065 179.9625 0.0042 179.9918 -0.0074 -0.0743 179.9276 179.885 -0.1132 -0.08 179.9182 179.8782 -0.1236 -179.9983 0.0021 0.0012 -179.9984 179.9986 -0.0017 -0.001 179.9988 -179.9986 0.001 0.0007 -179.9996 179.9991 -0.0009 -0.0003 179.9997 -0.0002 180.0 179.9989 -0.0009 0.0004 -179.9993 -179.9987 0.0016 0.0325 -179.9678 -179.9684 0.0314 0.0006 -179.9984 -179.9997 0.0013 -0.0002 179.9996 -179.9998 -0.0001 -0.0066 179.9927 179.9931 -0.0077 -0.0006 179.9992 179.999 -0.0012 -0.0009 179.9981 179.9994 -0.0016 0.0002 179.9999 -179.9996 0.0001 0.0 -179.9998 -180.0 0.0002 -118.5921 0.0141 118.623 61.419 -179.9749 -61.3659 -118.5627 118.6523 0.043 61.4208 -61.3642 -179.9735 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 236 288 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 48 48 48 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= 21736 NPrTT= 112276 LenC2= 12896 LenP2D= 39972. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 5.12D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00712 0.00712 0.01019 0.01020 0.01116 0.01116 0.01147 0.01147 0.01298 0.01298 0.01320 0.01326 0.01384 0.01384 0.01469 0.01469 0.01684 0.01684 0.01710 0.01710 0.01766 0.01766 0.01784 0.01784 0.01974 0.01974 0.02034 0.02034 0.02047 0.02047 0.02079 0.02079 0.02098 0.02098 0.02118 0.02118 0.02123 0.02123 0.02928 0.02930 0.05251 0.07071 0.07158 0.07479 0.07479 0.12818 0.14651 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16007 0.16010 0.16101 0.21062 0.21787 0.22000 0.22000 0.22000 0.22000 0.22199 0.22281 0.22961 0.23065 0.23263 0.24000 0.24006 0.24989 0.24992 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25468 0.27890 0.31417 0.31957 0.33031 0.33223 0.33638 0.33693 0.33741 0.33918 0.33929 0.33929 0.33930 0.34027 0.34132 0.34143 0.34835 0.34857 0.34971 0.35168 0.35206 0.35322 0.36127 0.38372 0.39427 0.39563 0.40746 0.41009 0.41028 0.41355 0.41538 0.42941 0.43749 0.43872 0.43997 0.44031 0.44081 0.44089 0.44548 0.44588 0.44780 0.45561 0.46917 0.47615 0.50873 0.51322 0.51679 0.65438 0.67959 0.84021 0.98871 1.03812 RFO step: Lambda= 0.00000000D+00. 1 2 0.00013969 0.00000002 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 2.38838 2.38838 2.35277 2.68659 2.64842 1.93384 2.68659 2.64842 1.93384 2.60376 2.49135 2.60376 2.49135 2.68508 1.95176 2.68508 1.95176 2.69358 2.68700 2.69358 2.68700 2.69240 2.68723 2.76764 2.69240 2.68723 2.76764 2.65313 2.06179 2.65313 2.06179 2.65518 2.07482 2.65518 2.07482 2.06874 2.06874 2.07342 2.07342 2.09981 2.09981 2.89079 2.89079 2.08999 2.07718 2.08999 2.08999 2.08999 2.07718 2.25231 2.00999 2.02088 2.25231 2.00999 2.02088 2.05145 2.05144 2.08419 2.09978 2.09922 2.08419 2.09977 2.09922 2.14982 2.04974 2.08362 2.14982 2.04974 2.08362 2.06533 2.13097 2.08688 2.06533 2.13098 2.08688 2.08829 2.07996 2.11493 2.08829 2.07996 2.11493 2.10153 2.09272 2.08893 2.10153 2.09272 2.08893 2.11961 2.06631 2.09727 2.11961 2.06631 2.09727 2.10799 2.09076 2.08444 2.10799 2.09076 2.08444 2.11645 2.13278 2.03395 2.11645 2.13278 2.03395 2.15868 2.14349 1.98102 2.15868 2.14349 1.98102 1.94373 1.89340 1.94374 1.89717 1.88765 1.89717 1.94368 1.94379 1.89340 1.88765 1.89714 1.89719 2.18352 2.18352 1.91615 -0.00015 3.14148 3.14144 -0.00012 -0.00008 -3.14156 3.14152 0.00004 0.00004 -3.14153 -3.14158 0.00003 0.00009 3.14157 -3.14148 0.00000 3.14107 0.00008 3.14147 -0.00010 3.14101 0.00031 -3.14157 0.00002 -0.00191 3.13967 3.13908 -0.00253 -0.00164 3.13997 3.13906 -0.00252 -3.14154 0.00005 0.00002 -3.14158 3.14154 -0.00005 -0.00002 3.14157 -3.14157 0.00000 0.00001 3.14158 3.14156 -0.00001 -0.00001 -3.14159 0.00001 -3.14159 -3.14154 0.00006 0.00000 -3.14158 3.14154 -0.00003 0.00001 3.14159 -3.14153 0.00005 -0.00002 -3.14156 3.14151 -0.00004 0.00001 3.14159 -3.14151 0.00006 0.00028 -3.14131 -3.14138 0.00022 -0.00001 3.14158 3.14159 0.00000 0.00001 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0.00018 -0.00014 -0.00003 -0.00002 0.00001 0.00002 -0.00024 0.00025 -0.00028 0.00021 -0.00001 0.00001 -0.00005 0.00001 -0.00003 0.00000 0.00005 -0.00001 -0.00008 -0.00003 -0.00011 -0.00006 -0.00003 -0.00009 -0.00006 -0.00011 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00004 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00016 -0.00015 -0.00012 0.00015 0.00017 0.00019 0.00025 0.00029 0.00028 -0.00023 -0.00019 -0.00021 0.00003 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00003 -0.00003 -0.00004 0.00003 0.00001 -0.00004 0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00003 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00003 0.00000 0.00001 0.00001 0.00002 0.00002 -0.00005 0.00002 0.00002 -0.00001 -0.00001 0.00017 -0.00018 0.00019 -0.00015 -0.00003 -0.00002 0.00001 0.00002 -0.00026 0.00027 -0.00030 0.00023 -0.00001 0.00001 -0.00006 0.00001 -0.00003 0.00000 0.00006 -0.00002 -0.00008 -0.00002 -0.00010 -0.00004 -0.00002 -0.00008 -0.00004 -0.00010 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00003 0.00004 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00003 -0.00004 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00018 -0.00016 -0.00014 0.00016 0.00018 0.00020 0.00027 0.00030 0.00029 -0.00026 -0.00022 -0.00024 2.38841 2.38841 2.35276 2.68659 2.64842 1.93384 2.68659 2.64842 1.93384 2.60377 2.49134 2.60377 2.49134 2.68506 1.95176 2.68506 1.95176 2.69358 2.68698 2.69358 2.68698 2.69240 2.68722 2.76766 2.69240 2.68722 2.76766 2.65312 2.06179 2.65312 2.06179 2.65519 2.07482 2.65519 2.07482 2.06873 2.06873 2.07342 2.07342 2.09981 2.09981 2.89078 2.89078 2.08999 2.07717 2.09000 2.09000 2.08999 2.07717 2.25232 2.00999 2.02088 2.25232 2.00999 2.02088 2.05141 2.05141 2.08415 2.09980 2.09923 2.08415 2.09980 2.09923 2.14982 2.04974 2.08363 2.14981 2.04974 2.08363 2.06533 2.13095 2.08690 2.06533 2.13096 2.08690 2.08828 2.07996 2.11495 2.08828 2.07996 2.11495 2.10153 2.09274 2.08892 2.10153 2.09274 2.08892 2.11961 2.06630 2.09728 2.11961 2.06630 2.09728 2.10799 2.09077 2.08443 2.10799 2.09077 2.08443 2.11644 2.13279 2.03396 2.11644 2.13279 2.03396 2.15868 2.14350 1.98101 2.15868 2.14350 1.98101 1.94370 1.89344 1.94373 1.89718 1.88765 1.89717 1.94367 1.94376 1.89343 1.88765 1.89715 1.89720 2.18354 2.18354 1.91610 -0.00013 3.14149 3.14143 -0.00014 0.00008 3.14145 -3.14147 -0.00011 0.00001 -3.14156 -3.14157 0.00005 -0.00017 -3.14134 3.14141 0.00023 3.14106 0.00009 3.14142 -0.00009 3.14098 0.00031 -3.14151 0.00000 -0.00199 3.13965 3.13898 -0.00256 -0.00165 3.13989 3.13902 -0.00262 -3.14154 0.00005 0.00002 -3.14158 3.14155 -0.00005 -0.00002 3.14157 -3.14156 0.00000 0.00001 3.14157 3.14156 -0.00002 -0.00002 -3.14159 0.00000 -3.14159 -3.14154 0.00006 0.00000 -3.14158 3.14154 -0.00003 0.00005 3.14156 -3.14148 0.00002 -0.00001 -3.14156 3.14151 -0.00004 0.00001 3.14158 -3.14152 0.00006 0.00025 -3.14127 -3.14142 0.00025 -0.00001 3.14158 3.14159 -0.00001 0.00000 3.14155 -3.14155 -0.00001 0.00001 3.14158 -3.14158 0.00000 0.00001 -3.14157 3.14158 0.00000 -2.08701 0.00023 2.08749 1.05480 -3.14114 -1.05388 -2.08614 2.08836 0.00105 1.05504 -1.05364 -3.14095 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000005 0.000756 0.000140 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.335588e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 19 20 21 22 23 24 25 26 26 26 27 27 27 24 25 28 10 24 37 11 25 38 8 22 9 23 28 47 28 48 14 16 15 17 18 20 22 19 21 23 18 29 19 30 20 31 21 32 33 34 35 36 39 40 26 27 41 42 43 44 45 46 1.2639 1.2639 1.245 1.4217 1.4015 1.0233 1.4217 1.4015 1.0233 1.3779 1.3184 1.3779 1.3184 1.4209 1.0328 1.4209 1.0328 1.4254 1.4219 1.4254 1.4219 1.4248 1.422 1.4646 1.4248 1.422 1.4646 1.404 1.0911 1.404 1.0911 1.4051 1.0979 1.4051 1.0979 1.0947 1.0947 1.0972 1.0972 1.1112 1.1112 1.5297 1.5297 1.106 1.0992 1.106 1.106 1.106 1.0992 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 10 10 24 11 11 25 8 9 6 6 28 7 7 28 4 4 14 5 5 15 18 18 20 19 19 21 10 10 18 11 11 19 10 10 20 11 11 21 12 12 14 13 13 15 12 12 16 13 13 17 6 6 12 7 7 13 1 1 4 2 2 5 24 24 24 41 41 42 25 25 25 44 44 45 3 3 8 4 4 4 5 5 5 6 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 24 37 37 25 38 38 22 23 28 47 47 28 48 48 14 16 16 15 17 17 20 22 22 21 23 23 18 29 29 19 30 30 20 31 31 21 32 32 14 33 33 15 34 34 16 35 35 17 36 36 12 39 39 13 40 40 4 26 26 5 27 27 41 42 43 42 43 43 44 45 46 45 46 46 8 9 9 129.0477 115.1641 115.7882 129.0477 115.1641 115.7882 117.5392 117.5391 119.4154 120.3083 120.2763 119.4155 120.3082 120.2763 123.1759 117.4413 119.3828 123.1758 117.4414 119.3828 118.3346 122.0959 119.5696 118.3346 122.096 119.5694 119.6502 119.173 121.1768 119.6502 119.173 121.1768 120.4089 119.9042 119.6869 120.4088 119.9042 119.687 121.4446 118.391 120.1644 121.4446 118.391 120.1644 120.779 119.7915 119.4295 120.779 119.7915 119.4295 121.2638 122.1992 116.537 121.2639 122.1992 116.5369 123.683 122.813 113.504 123.683 122.813 113.504 111.3674 108.4839 111.3683 108.6996 108.1546 108.6996 111.3647 111.371 108.4839 108.1546 108.6983 108.7009 125.1063 125.1063 109.7874 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 24 24 37 37 10 10 37 37 25 25 38 38 11 11 38 38 22 22 8 8 23 23 9 9 6 6 47 47 7 7 48 48 4 4 16 16 4 4 14 14 5 5 17 17 5 5 15 15 20 20 22 22 18 18 22 22 18 18 20 20 21 21 23 23 19 19 23 23 19 19 21 21 10 10 29 29 11 11 30 30 10 10 31 31 11 11 32 32 1 1 1 4 4 4 2 2 2 5 5 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 24 24 24 24 24 24 25 25 25 25 25 10 10 10 10 24 24 24 24 11 11 11 11 25 25 25 25 8 8 22 22 9 9 23 23 28 28 28 28 28 28 28 28 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 19 19 19 19 21 21 21 21 23 23 23 23 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 26 26 26 26 26 26 27 27 27 27 27 14 16 14 16 1 26 1 26 15 17 15 17 2 27 2 27 28 47 12 39 28 48 13 40 3 9 3 9 3 8 3 8 18 29 18 29 20 31 20 31 19 30 19 30 21 32 21 32 14 33 14 33 16 35 16 35 6 39 6 39 15 34 15 34 17 36 17 36 7 40 7 40 12 33 12 33 13 34 13 34 12 35 12 35 13 36 13 36 41 42 43 41 42 43 44 45 46 44 45 -0.0084 179.9935 179.991 -0.007 -0.0047 180.0018 -180.0042 0.0024 0.0024 -179.9967 -179.9992 0.0018 0.0051 -180.0013 180.0067 0.0002 179.97 0.0046 179.9931 -0.0056 179.9667 0.0179 -179.9988 0.001 -0.1092 179.8899 179.8562 -0.1447 -0.0938 179.9071 179.855 -0.1441 -179.9969 0.0026 0.0012 -179.9994 179.9971 -0.0031 -0.0011 179.9987 -179.9985 0.0 0.0005 179.999 179.9983 -0.0007 -0.0008 -179.9998 0.0003 -179.9997 -179.9968 0.0032 -0.0002 -179.9992 179.997 -0.002 0.0008 179.9997 -179.9962 0.0026 -0.0009 -179.9983 179.9952 -0.0022 0.0006 179.9996 -179.9956 0.0034 0.0161 -179.9836 -179.9878 0.0124 -0.0008 179.9992 179.9998 -0.0002 0.0003 179.9977 -179.9982 -0.0008 0.0006 179.9996 -179.9992 -0.0003 0.0002 -179.9988 179.9992 0.0002 -119.5671 0.0223 119.6122 60.4265 -179.9842 -60.3942 -119.5422 119.6371 0.0439 60.4641 -60.3565 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360.24169999999975 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0.000000 2.998499 16.360738 7.523121 1.421681 16.339193 5.138626 9.924136 6.468664 8.755861 0.000000 16.360732 2.998499 7.523130 16.339192 1.421682 9.924141 5.138629 8.755864 6.468666 14.978242 0.000000 5.368211 13.974783 5.117302 4.272797 13.739204 2.426354 7.230260 3.673259 5.991862 2.852468 12.349774 0.000000 13.974772 5.368210 5.117306 13.739199 4.272797 7.230261 2.426356 5.991863 3.673259 12.349770 2.852468 9.639336 0.000000 2.925005 15.136397 6.388021 2.504129 15.237037 4.310165 8.946283 5.686706 7.875763 1.425380 13.903675 2.467409 11.366078 0.000000 15.136393 2.925004 6.388033 15.237039 2.504129 8.946292 4.310169 7.875771 5.686710 13.903679 1.425380 11.366086 2.467409 12.770560 0.000000 4.397076 16.419581 7.547991 2.430254 16.193703 4.882169 9.673361 6.083345 8.408087 1.421897 14.801081 2.457890 12.071668 2.458111 13.823927 0.000000 16.419570 4.397077 7.547997 16.193698 2.430254 9.673360 4.882171 8.408086 6.083344 14.801076 1.421897 12.071666 2.457890 13.823919 2.458111 14.491030 0.000000 4.279075 13.914832 5.085413 3.769119 13.919925 2.906907 7.569775 4.284104 6.477068 2.445987 12.570825 1.424757 9.993893 1.403975 11.471879 2.817637 12.451351 0.000000 13.914825 4.279073 5.085423 13.919926 3.769119 7.569782 2.906912 6.477075 4.284109 12.570827 2.445987 9.993900 1.424757 11.471877 1.403975 12.451358 2.817637 10.150912 0.000000 5.392531 15.293853 6.478161 3.727271 14.955800 3.703064 8.413522 4.798605 7.113225 2.453258 13.551934 1.422021 10.786155 2.832605 12.628453 1.405059 13.184553 2.444436 11.241058 0.000000 15.293840 5.392530 6.478164 14.955792 3.727271 8.413519 3.703064 7.113222 4.798603 13.551927 2.453258 10.786151 1.422021 12.628442 2.832605 13.184551 1.405059 11.241048 2.444436 11.859628 0.000000 6.741104 12.842659 4.133589 5.736613 12.461709 1.318366 5.919025 2.305714 4.626138 4.316857 11.057419 1.464573 8.296836 3.816111 10.144926 3.788984 10.705920 2.528309 8.753535 2.494517 9.395574 0.000000 12.842646 6.741103 4.133590 12.461703 5.736612 5.919024 1.318366 4.626137 2.305713 11.057414 4.316856 8.296834 1.464573 10.144917 3.816112 10.705920 3.788983 8.753527 2.528311 9.395576 2.494515 6.918785 0.000000 1.263876 18.022579 9.412742 1.401485 18.248517 7.383183 12.024009 8.755129 10.961779 2.548669 16.935498 5.300224 14.439214 3.086328 15.764658 3.779512 16.896209 4.485910 14.494691 4.990709 15.711716 6.749501 13.230252 0.000000 18.022576 1.263876 9.412754 18.248520 1.401485 12.024018 7.383187 10.961786 8.755133 16.935502 2.548669 14.439222 5.300224 15.764659 3.086328 16.896218 3.779513 14.494694 4.485909 15.711727 4.990709 13.230261 6.749501 18.714844 0.000000 2.456195 19.546214 10.938975 2.452406 19.777338 8.852970 13.533477 10.216822 12.449899 3.838798 18.462082 6.678631 15.952285 4.587293 17.294187 4.839652 18.409955 5.975026 16.022189 6.174222 17.214333 8.141592 14.728335 1.529738 20.243692 0.000000 19.546211 2.456195 10.938987 19.777340 2.452406 13.533485 8.852974 12.449905 10.216825 18.462086 3.838798 15.952292 6.678631 17.294188 4.587292 18.409963 4.839652 16.022192 5.975025 17.214343 6.174223 14.728344 8.141592 20.243692 1.529738 21.772394 0.000000 9.244829 9.244838 1.245030 8.896361 8.896367 2.416702 2.416702 1.420881 1.420881 7.507887 7.507893 4.842992 4.842993 6.543956 6.543965 7.297599 7.297600 5.159390 5.159397 6.084534 6.084533 3.605934 3.605933 9.627427 9.627435 11.130316 11.130324 0.000000 2.207198 15.232171 6.696045 2.745445 15.497942 4.984607 9.388384 6.352607 8.422115 2.176748 14.203385 3.460264 11.779325 1.091054 13.005858 3.442608 14.228190 2.178881 11.758192 3.923578 13.091040 4.704618 10.636307 2.791834 15.935406 4.314167 17.463350 7.037645 0.000000 15.232172 2.207196 6.696060 15.497948 2.745444 9.388398 4.984613 8.422127 6.352613 14.203392 2.176748 11.779337 3.460264 13.005862 1.091054 14.228202 3.442608 11.758199 2.178881 13.091055 3.923577 10.636321 4.704619 15.935409 2.791832 17.463353 4.314165 7.037657 13.152281 0.000000 4.904492 17.420454 8.566115 2.642688 17.122194 5.840908 10.581932 6.968111 9.282635 2.187220 15.719889 3.449177 12.955708 3.454607 14.783354 1.097949 15.351023 3.915583 13.400078 2.169734 14.020808 4.663203 11.562161 4.040864 17.863750 4.791869 19.370459 8.240886 4.350906 15.222333 0.000000 17.420441 4.904492 8.566120 17.122187 2.642689 10.581929 5.840909 9.282632 6.968108 15.719883 2.187220 12.955704 3.449177 14.783343 3.454607 15.351021 1.097949 13.400069 3.915584 14.020807 2.169734 11.562158 4.663201 17.863740 4.040865 19.370449 4.791870 8.240886 15.222319 4.350906 16.178863 0.000000 4.726090 12.967315 4.237397 4.668682 13.082182 2.582049 6.877423 3.906145 5.906457 3.441884 11.760429 2.170624 9.278811 2.171216 10.608295 3.912267 11.732576 1.094728 9.322150 3.430801 10.578325 2.737585 8.118466 5.177177 13.594575 6.702044 15.124205 4.518739 2.518908 10.834647 5.010197 12.716127 0.000000 12.967311 4.726088 4.237410 13.082185 4.668682 6.877435 2.582055 5.906469 3.906154 11.760434 3.441884 9.278822 2.170625 10.608296 2.171216 11.732587 3.912268 9.322154 1.094728 10.578339 3.430801 8.118479 2.737587 13.594575 5.177176 15.124205 6.702043 4.518751 10.834643 2.518908 12.716139 5.010197 8.442994 0.000000 6.427580 15.501050 6.842210 4.595796 14.996972 4.023881 8.463754 4.878413 7.112124 3.443412 13.580012 2.185501 10.762352 3.929795 12.750253 2.166340 13.101131 3.443114 11.349033 1.097206 11.740312 2.709061 9.329962 5.927689 15.834940 6.999083 17.315313 6.258714 5.020738 13.294026 2.487946 13.877372 4.341172 10.775663 0.000000 15.501032 6.427579 6.842208 14.996960 4.595795 8.463746 4.023878 7.112116 4.878407 13.580001 3.443411 10.762343 2.185501 12.750238 3.929794 13.101125 2.166339 11.349019 3.443114 11.740307 1.097206 9.329955 2.709058 15.834926 5.927689 17.315300 6.999083 6.258709 13.294008 5.020737 13.877368 2.487945 10.775645 4.341172 11.520683 0.000000 3.222362 18.435561 9.595123 1.023343 18.398742 7.145808 11.953045 8.439082 10.750373 2.075010 17.031124 4.768456 14.374857 3.382895 15.971211 2.534417 16.819088 4.520971 14.632066 3.936507 15.548404 6.201911 13.056017 2.063801 19.007877 2.503484 20.533855 9.541225 3.749722 16.278159 2.296291 17.718117 5.499574 13.831848 4.618528 15.528075 0.000000 18.435554 3.222363 9.595132 18.398740 1.023344 11.953049 7.145811 10.750375 8.439083 17.031123 2.075010 14.374859 4.768457 15.971207 3.382895 16.819092 2.534418 14.632064 4.520971 15.548410 3.936508 13.056020 6.201910 19.007873 2.063801 20.533851 2.503484 9.541230 16.278152 3.749721 17.718123 2.296292 13.831842 5.499574 15.528084 4.618529 19.077907 0.000000 7.563132 13.171625 4.763488 6.286536 12.594755 2.129320 6.077740 2.563028 4.714142 4.903583 11.175894 2.198597 8.351047 4.665312 10.380524 4.076610 10.686140 3.497514 8.976829 2.673794 9.327677 1.111170 6.915354 7.426371 13.459819 8.734084 14.929430 3.981178 5.634733 10.968622 4.754869 11.469461 3.833184 8.458366 2.415254 9.132771 6.598468 13.114884 0.000000 13.171612 7.563130 4.763487 12.594749 6.286533 6.077736 2.129320 4.714138 2.563026 11.175888 4.903580 8.351043 2.198596 10.380514 4.665310 10.686139 4.076606 8.976819 3.497514 9.327678 2.673790 6.915352 1.111170 13.459809 7.426368 14.929421 8.734081 3.981176 10.968608 5.634733 11.469464 4.754864 8.458351 3.833186 9.132778 2.415248 13.114880 6.598465 6.733468 0.000000 3.181284 20.017362 11.357410 2.759377 20.189892 9.177314 13.894315 10.521052 12.777376 4.129493 18.861881 6.940759 16.314195 5.017883 17.719460 4.955812 18.768348 6.359239 16.431578 6.314995 17.551666 8.394292 15.063785 2.190004 20.688734 1.105974 22.216961 11.488223 4.862942 17.918915 4.764029 19.711677 7.145035 15.556046 7.058137 17.616100 2.557504 20.927604 8.913319 15.221762 0.000000 2.563194 19.832897 11.397801 3.370148 20.186613 9.498627 14.071246 10.874573 13.050678 4.672144 18.901485 7.448365 16.472723 5.188613 17.689489 5.798279 18.924746 6.592464 16.455695 7.083611 17.770011 8.896676 15.300216 2.148142 20.584774 1.099194 22.108830 11.694343 4.701782 17.794711 5.840825 19.910803 7.194757 15.519185 7.964595 17.928739 3.572570 20.976470 9.567751 15.567186 1.791902 0.000000 3.181530 20.016434 11.356883 2.759156 20.189688 9.177206 13.894301 10.520967 12.777624 4.129319 18.861766 6.940589 16.314369 5.017790 17.718985 4.955575 18.768696 6.359126 16.431220 6.314771 17.552177 8.394134 15.064166 2.190016 20.688156 1.105975 22.216446 11.488076 4.862921 17.918076 4.763750 19.712254 7.144958 15.555366 7.057890 17.616994 2.557083 20.927648 8.913130 15.222628 1.791257 1.791904 0.000000 20.017498 3.181124 11.357367 20.190093 2.759611 13.894457 9.177422 12.777539 10.521204 18.862080 4.129700 16.314397 6.940952 17.719604 5.017906 18.768600 4.956181 16.431719 6.359295 17.551921 6.315321 15.063996 8.394500 20.688902 2.189971 22.217147 1.105976 11.488302 17.919018 4.862817 19.711964 4.764538 15.556137 7.145010 17.616399 7.058539 20.927833 2.557933 15.222036 8.913628 22.685319 22.575943 22.614090 0.000000 20.016291 3.181689 11.356951 20.189490 2.758923 13.894173 9.177106 12.777472 10.520820 18.861572 4.129113 16.314181 6.940396 17.718840 5.017765 18.768458 4.955209 16.431082 6.359070 17.551940 6.314446 15.063970 8.393926 20.687986 2.190048 22.216258 1.105973 11.488011 17.917965 4.863042 19.711984 4.763246 15.555273 7.144982 17.616721 7.057489 20.927425 2.556655 15.222369 8.912815 22.613708 22.574849 22.684142 1.791257 0.000000 19.832896 2.563193 11.397814 20.186617 3.370148 14.071256 9.498630 13.050686 10.874576 18.901489 4.672143 16.472733 7.448364 17.689491 5.188611 18.924755 5.798279 16.455699 6.592463 17.770022 7.083611 15.300226 8.896675 20.584774 2.148141 22.108831 1.099194 11.694351 17.794709 4.701780 19.910814 5.840826 15.519187 7.194755 17.928754 7.964595 20.976476 3.572570 15.567196 9.567747 22.575756 22.394972 22.575039 1.791889 1.791917 0.000000 9.146007 10.990738 3.273054 8.260255 10.309140 2.097982 3.840920 1.032825 2.463152 6.839937 8.888256 3.987537 6.052560 6.240507 8.149348 6.246791 8.377994 4.867300 6.747148 4.878338 7.021877 2.523906 4.609943 9.245894 11.213379 10.658110 12.665901 2.136678 7.014644 8.803080 7.019331 9.168953 4.675081 6.325842 4.723315 6.862159 8.709331 10.811413 2.308161 4.450897 10.906931 11.388248 10.906821 12.945867 12.946190 13.336455 0.000000 10.990730 9.146008 3.273054 10.309138 8.260253 3.840919 2.097982 2.463151 1.032825 8.888254 6.839935 6.052560 3.987535 8.149341 6.240509 8.377997 6.246786 6.747141 4.867302 7.021881 4.878332 4.609944 2.523904 11.213374 9.245893 12.665897 10.658109 2.136678 8.803070 7.014647 9.168958 7.019324 6.325831 4.675087 6.862168 4.723306 10.811413 8.709328 4.450901 2.308158 12.945615 13.336449 12.946435 10.907187 10.906562 11.388247 2.150887 0.000000 0.6282461 0.0298774 0.0285314 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= 273 273 273 273 273 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 21736 NPrTT= 112276 LenC2= 12739 LenP2D= 39490. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 5.59D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 272 272 272 272 272 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1287.91592937000 -1287.50924955215 0.406679817851 -1288.35406826804 -0.844818715891 -1288.50365961384 -0.149591345797 -1288.51691374268 -0.013254128839 -1288.52953707105 -0.012623328375 -1288.53056811557 -0.001031044517 -1288.53061228539 -0.000044169827 -1288.53063195558 -0.000019670180 -1288.53073029638 -0.000098340804 -1288.53073192983 -0.000001633447 -1288.53073160881 0.000000321014 -1288.53073402415 -0.000002415334 -1288.53073414023 -0.000000116080 -1288.53073414328 -0.000000003052 -1288.53073414334 -0.000000000063 -1288.53073414334 0.000000000000 -1288.53073414 17 1.283560878633e+03 -7.260722892543e+03 2.561799589043e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329686 IEndB= 329686 NGot= 939524096 MDV= 939313771 LenX= 939313771 LenY= 939210930 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -9.44586783e-05 -4.09409895e+00 -1.33610588e-02 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 8 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.048402093 0.055197918 0.000284406 -0.048399984 0.055202015 0.000056463 0.000001707 0.065399249 0.000226994 0.006364367 0.003411342 0.000023609 -0.006364094 0.003413551 0.000010023 0.004257252 -0.000751724 0.000001005 -0.004256859 -0.000751427 -0.000006908 0.011807197 0.014592372 0.000075043 -0.011806551 0.014592326 0.000026944 -0.021765584 0.001612325 0.000007034 0.021766272 0.001609699 0.000012848 0.015754532 -0.011332821 -0.000055704 -0.015753726 -0.011332859 -0.000024397 0.006814283 0.016942025 0.000084439 -0.006814124 0.016943683 0.000024840 -0.001764084 0.001352178 0.000003776 0.001763647 0.001352322 0.000002237 0.007323686 0.007289913 0.000040290 -0.007323553 0.007290117 0.000009293 -0.001853509 -0.006036823 -0.000034075 0.001852723 -0.006035090 -0.000010843 -0.016056330 0.008619894 0.000037843 0.016056243 0.008619173 0.000019597 -0.039034288 -0.058274271 -0.000312854 0.039032089 -0.058279198 -0.000084193 -0.014527265 0.012127647 0.000055477 0.014527195 0.012127528 0.000036040 -0.000002440 -0.080024671 -0.000281792 -0.001271484 -0.005769947 -0.000030967 0.001271246 -0.005770495 -0.000009038 -0.006828416 -0.002790951 -0.000016032 0.006828368 -0.002791364 -0.000001083 0.000074875 -0.002466188 -0.000011761 -0.000075049 -0.002466111 -0.000004200 0.001037017 -0.005110673 -0.000022502 -0.001037220 -0.005111470 -0.000007789 -0.001757074 0.001496807 0.000007966 0.001757366 0.001496472 0.000005665 0.004704355 -0.006266854 -0.000024116 -0.004704591 -0.006266627 -0.000012279 -0.001227280 -0.004312518 0.003844848 0.002957367 -0.001586911 -0.000003510 -0.001219583 -0.004282123 -0.003882332 0.001222983 -0.004288211 -0.003870495 0.001223988 -0.004307106 0.003857148 -0.002957458 -0.001586741 -0.000004730 0.001346521 -0.006348014 -0.000034000 -0.001346827 -0.006347367 -0.000008226 0.080024671 0.015992230 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1288.54882857529 -1288.54884987113 -0.000021295834 -1288.54884988210 -0.000000010970 -1288.54884993131 -0.000000049213 -1288.54884997727 -0.000000045960 -1288.54884997962 -0.000000002352 -1288.54884997979 -0.000000000171 -1288.54884997979 0.000000000006 -1288.54884998 8 1.282502523353e+03 -7.204479990287e+03 2.534012251922e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329686 IEndB= 329686 NGot= 939524096 MDV= 939313771 LenX= 939313771 LenY= 939210930 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.060376 0.069419 0.084229 0.087190 0.098534 0.099349 0.106231 0.106337 0.107467 0.111437 0.126206 0.127953 0.129411 0.133052 0.136695 0.148786 0.158819 0.160189 0.164475 0.165065 0.172625 0.173243 0.173244 0.177734 0.191899 0.196188 0.196586 0.205876 0.212949 0.214662 0.225914 0.226253 0.245143 0.245254 0.247041 0.250976 0.254575 0.258400 0.260940 0.266520 0.268033 0.269537 0.274566 0.281201 0.284074 0.291292 0.296530 0.296587 0.300445 0.301817 0.311051 0.313305 0.314616 0.315953 0.319167 0.336997 0.338100 0.338518 0.340070 0.351180 0.351638 0.355865 0.355900 0.369353 0.373604 0.377172 0.377469 0.379287 0.383212 0.389033 0.392076 0.400540 0.404413 0.405191 0.410420 0.412523 0.415452 0.418827 0.427932 0.436860 0.436936 0.439925 0.440510 0.442139 0.449158 0.490056 0.494016 0.497022 0.498417 0.502974 0.508036 0.513993 0.521401 0.521770 0.525873 0.527050 0.545925 0.547014 0.570035 0.581398 0.590903 0.609674 0.613410 0.614596 0.624316 0.627629 0.629318 0.629593 0.643230 0.649446 0.650180 0.667715 0.674689 0.682528 0.689632 0.691729 0.701131 0.741622 0.745154 0.759126 0.761009 0.761135 0.786400 0.789200 0.792046 0.805588 0.814624 0.821181 0.826731 0.842760 0.857745 0.860083 0.888425 0.903652 0.913767 0.918730 0.922588 0.946887 0.952047 0.961088 0.961435 0.967873 0.967938 0.977319 1.016970 1.032017 1.043309 1.043314 1.049294 1.057356 1.061506 1.062379 1.068293 1.073939 1.094146 1.114678 1.122262 1.124783 1.143033 1.175867 1.193064 1.201259 1.225345 1.225505 1.245432 1.293537 1.305164 1.329895 1.341269 1.380989 1.388692 1.401859 1.405627 1.466548 1.467904 1.525461 1.565606 1.660964 1.667675 1.667793 22.283386 22.285981 22.357207 22.403812 22.404016 22.521226 22.521237 22.570474 22.571059 22.590107 22.591203 22.604070 22.604071 22.656136 22.659180 22.727535 22.729063 22.777784 22.778138 31.412662 31.419328 31.483749 31.483968 31.518066 31.547068 41.536407 41.536434 41.540702 29.117407 29.117407 29.117320 22.045512 22.045635 22.044752 22.044752 22.046530 22.046910 15.959917 15.958885 15.958885 15.957138 15.957147 15.953789 15.953880 15.954631 15.954689 15.954519 15.954535 15.954959 15.954977 15.954939 15.954940 15.954232 15.954239 15.954068 15.954093 2.184764 2.462654 2.462654 2.059364 2.475598 2.106294 2.106326 1.929064 1.621143 1.620779 1.917168 1.632906 1.664060 1.604260 1.606759 1.564098 1.646777 1.744896 1.713039 1.455245 1.443514 1.810620 1.602922 1.550594 1.689870 1.567501 1.527841 1.413491 1.305314 1.434330 1.622208 1.431738 1.544826 1.495164 1.471272 1.327170 1.082376 1.104973 1.480926 1.302605 1.389976 1.409280 1.215980 1.225361 1.272915 1.403326 1.367826 1.081767 1.209362 2.438439 2.009130 2.016523 1.637363 1.284393 1.632326 1.322725 1.545698 1.383476 1.382512 1.591066 1.710044 1.840359 1.878982 1.289069 1.224631 1.678406 1.572053 2.436130 2.386789 2.386747 1.740620 1.720199 1.729109 1.808223 1.428733 1.425897 1.993063 2.023643 2.096883 1.450534 1.771179 2.066497 1.229267 1.226455 1.326959 2.047895 1.347660 1.294217 1.266406 1.236682 1.684086 1.684722 1.360003 1.585076 1.501355 1.300368 1.302769 1.536611 2.108880 1.813393 1.373634 1.338688 1.321412 1.360872 1.560806 1.198264 1.198472 1.577258 1.702514 1.628514 1.695361 1.721553 1.917648 1.321691 1.489705 1.550577 1.186542 1.184370 1.525683 1.612945 1.330015 1.328113 1.613732 1.403525 1.312068 1.572218 1.290514 1.374916 1.530945 2.180495 1.594305 1.283487 1.468385 2.022687 1.667897 1.365953 1.341742 1.419277 1.358123 1.373431 1.350163 1.860998 1.875670 1.786783 2.169662 1.928637 1.936875 2.078757 2.054058 2.085133 1.566652 2.374602 1.523164 2.145844 2.370935 1.648978 2.098455 1.532055 1.864130 1.473736 2.156673 2.215956 1.898512 2.615979 2.561602 1.452911 1.450594 2.443982 2.418405 1.625971 1.549155 3.203172 2.839720 2.987725 2.905791 1.821661 2.610495 2.186429 2.031999 2.626395 2.406267 2.848478 2.111457 2.083710 2.105741 2.585111 2.596338 2.284619 2.084905 2.014529 2.776873 2.769410 2.438679 2.193650 2.354999 2.656482 2.338960 2.344766 2.580271 2.664629 1.968173 2.395392 2.520018 2.415590 2.668608 2.668267 2.903477 2.503128 2.643780 2.687849 2.885005 2.864764 2.900295 2.786456 2.592163 2.602173 2.715542 2.691694 2.853852 2.802277 2.776189 2.970602 2.944318 2.776621 2.887059 2.894776 2.930091 2.815382 2.885942 2.791272 2.533520 2.533519 3.067138 2.811442 2.873965 2.624360 2.619077 2.575950 2.589293 2.805252 2.891600 2.878586 2.766001 2.974755 2.764603 2.690381 2.539280 2.542596 2.705497 2.945540 2.839477 3.280543 3.588359 3.062031 2.987224 3.602618 3.703547 3.203421 3.197674 3.844162 3.988258 5.072740 4.974775 4.972319 57.412057 57.412288 57.397124 57.405701 57.405641 57.412691 57.412734 57.407027 57.407099 57.402036 57.401583 57.386485 57.386492 57.389751 57.389920 57.399132 57.399165 57.381917 57.381909 80.092485 80.094419 80.072346 80.072516 80.045810 80.048492 105.846647 105.846640 105.847219 1.282502523353D+03 PT3920S 2018-01-21T15:58:11.000+01:00 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 25 26 27 28 29 30 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0.83052 0.72336 0.92144 0.96065 1.21126 0.13162 0.16532 0.48721 1.15917 0.83113 0.83052 0.72336 0.92144 0.96065 1.21126 0.13161 0.16531 0.48721 1.17441 0.81411 0.76745 0.30473 0.82719 0.93745 0.79999 -0.12647 -0.18680 0.19828 1.17441 0.81411 0.76745 0.30473 0.82718 0.93745 0.79999 -0.12646 -0.18681 0.19829 1.17435 0.81400 0.75757 0.40737 0.89971 0.92165 0.79018 -0.14159 -0.31661 0.21188 1.17435 0.81400 0.75757 0.40737 0.89971 0.92165 0.79017 -0.14159 -0.31663 0.21189 1.17435 0.81404 0.75059 0.56255 0.90071 0.96527 0.75909 0.00137 0.17562 0.23689 1.17435 0.81404 0.75059 0.56255 0.90071 0.96528 0.75908 0.00138 0.17561 0.23689 1.17433 0.81411 0.74499 0.55501 0.93104 0.90233 0.79848 0.18552 0.07967 0.26691 1.17433 0.81411 0.74499 0.55501 0.93104 0.90233 0.79848 0.18552 0.07967 0.26692 1.17439 0.81397 0.75248 0.59292 0.94998 0.92219 0.73513 0.12829 0.08607 0.22182 1.17439 0.81397 0.75248 0.59292 0.94998 0.92219 0.73512 0.12829 0.08607 0.22182 1.17438 0.81405 0.75126 0.55164 0.91687 0.93336 0.76134 0.07066 0.15372 0.25426 1.17438 0.81405 0.75126 0.55164 0.91687 0.93336 0.76133 0.07066 0.15371 0.25426 1.17435 0.81411 0.76360 0.51264 0.89718 0.90969 0.80042 0.04099 0.23496 0.24916 1.17435 0.81411 0.76360 0.51264 0.89718 0.90969 0.80041 0.04100 0.23496 0.24916 1.17458 0.81419 0.79399 0.24636 0.91091 0.82698 0.72989 0.04805 0.07833 0.16372 1.17458 0.81419 0.79399 0.24636 0.91091 0.82698 0.72989 0.04805 0.07833 0.16372 1.17419 0.81430 0.72478 0.72663 0.86072 0.95390 0.92464 0.14635 0.27342 0.20113 1.17419 0.81430 0.72478 0.72663 0.86072 0.95390 0.92464 0.14635 0.27342 0.20113 1.17445 0.81454 0.79783 0.06711 0.84042 0.86539 0.79485 0.11197 0.03609 0.14651 0.50487 0.18431 0.50487 0.18431 0.51561 0.26721 0.51561 0.26721 0.51005 0.20706 0.51005 0.20706 0.51574 0.26253 0.51574 0.26253 0.49817 0.19374 0.49817 0.19375 0.51389 0.28685 0.51389 0.28685 0.50503 0.25821 0.50471 0.22420 0.50503 0.25824 0.50503 0.25820 0.50504 0.25825 0.50471 0.22420 0.49605 0.24982 0.49605 0.24982 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O N N N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.249574 -0.249574 -0.199235 -0.437525 -0.437525 0.058941 0.058941 -0.421683 -0.421682 0.489667 0.489666 0.481497 0.481497 -0.340477 -0.340477 -0.452385 -0.452385 -0.377233 -0.377233 -0.381538 -0.381538 -0.397086 -0.397086 0.213007 0.213007 -0.800050 -0.800050 0.350823 0.310818 0.310818 0.217184 0.217184 0.282890 0.282890 0.221725 0.221725 0.308081 0.308081 0.199259 0.199259 0.236756 0.271081 0.236728 0.236776 0.236708 0.271081 0.254123 0.254123 0.00000 -1.18320874e-04 -4.88927703e+00 -1.37915126e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0003 -12.4273 -0.0351 12.4274 -42.1095 -160.0542 -170.2445 -0.0039 0.1316 0.0015 82.0266 -35.9181 -46.1084 -0.0039 0.1316 0.0015 -0.0335 -114.1227 -1.0041 0.0101 -376.0565 -1.1381 -0.0048 10.7711 -0.7613 0.0349 -24403.0464 -2244.4369 -187.0646 -0.1051 8.6487 0.5691 -3.3946 0.3644 -3.3650 -8478.9818 -7603.5381 -422.6865 -3.7432 1.6640 0.1915 0 -1288.54885 9.684E-9 8.587E-6 60.9847374,-26.7042626,-34.2804749,-0.002898,0.0978319,0.0010894 C01 [X(C19H20N6O3)] -0.0001183 -4.889277 -0.0137915 @ 0.000017769 0.000023766 -0.000005402 -0.000017771 0.000023741 -0.000008923 -0.000000001 -0.000015682 -0.000000572 0.000000910 0.000003792 -0.000002963 -0.000000913 0.000003783 -0.000004177 -0.000010233 0.000009972 0.000000676 0.000010237 0.000009977 -0.000000646 0.000006389 -0.000018954 0.000000345 -0.000006396 -0.000018952 0.000000200 0.000004349 -0.000011445 -0.000000516 -0.000004345 -0.000011446 -0.000000824 -0.000015753 -0.000004005 0.000001036 0.000015749 -0.000004001 0.000001124 0.000001319 0.000001378 -0.000000323 -0.000001311 0.000001374 -0.000000462 -0.000009799 0.000013617 0.000000004 0.000009797 0.000013613 -0.000000025 -0.000000680 0.000003532 0.000000208 0.000000684 0.000003530 0.000000243 0.000013925 0.000000564 0.000000516 -0.000013928 0.000000562 0.000000594 0.000025003 0.000000809 -0.000002559 -0.000025004 0.000000798 -0.000002573 -0.000018584 -0.000027393 0.000013940 0.000018568 -0.000027356 0.000021797 0.000000118 0.000009064 -0.000004563 -0.000000111 0.000009041 -0.000006511 0.000000003 0.000030786 0.000001588 -0.000001132 -0.000000750 0.000000016 0.000001135 -0.000000751 0.000000152 0.000001790 -0.000002110 0.000000050 -0.000001790 -0.000002115 0.000000003 0.000000855 -0.000002467 -0.000000178 -0.000000855 -0.000002469 -0.000000128 -0.000002033 0.000000909 0.000000259 0.000002033 0.000000909 0.000000247 -0.000000995 0.000000145 -0.000000687 0.000000998 0.000000136 -0.000000988 -0.000000839 -0.000000901 0.000000798 0.000000839 -0.000000899 0.000000992 0.000002179 -0.000002123 0.000001404 -0.000001544 -0.000002879 -0.000000467 0.000000414 -0.000002294 -0.000001712 -0.000000070 -0.000001986 -0.000001980 -0.000002520 -0.000002437 0.000001130 0.000001543 -0.000002885 -0.000000385 0.000001268 0.000000255 -0.000001072 -0.000001267 0.000000250 0.000001315 360.24169999999975 AuxInfo=1/0/N:26,27,18,20,19,21,14,16,15,17,22,23,24,25,12,13,10,11,28,6,7,4,5,8,9,1,2,3/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(20,21)(22,23)(24,25)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,26.1,27.1,28.1/rA:48O1O1O1NNN2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;s4;s5;;;s10;s11;s10;s11;s12s14;s13s15;s12s16;s13s17;s6s12;s7s13;s1s4;s2s5;s24;s25;s3s8s9;s14;s15;s16;s17;s18;s19;s20;s21;s4;s5;s22;s23;s26;s26;s26;s27;s27;s27;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000241111 EM64L-G09RevD.01 21-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C19H20N6O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 360.24169999999975 0 1 AuxInfo=1/0/N:26,27,18,20,19,21,14,16,15,17,22,23,24,25,12,13,10,11,28,6,7,4,5,8,9,1,2,3/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(20,21)(22,23)(24,25)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,26.1,27.1,28.1/rA:48O1O1O1NNN2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;s4;s5;;;s10;s11;s10;s11;s12s14;s13s15;s12s16;s13s17;s6s12;s7s13;s1s4;s2s5;s24;s25;s3s8s9;s14;s15;s16;s17;s18;s19;s20;s21;s4;s5;s22;s23;s26;s26;s26;s27;s27;s27;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7563.inp" -scrdir="/scratch/" chk=000241111-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 000241111 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 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000030 0.000009 0.010981 0.003038 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.920333e-08 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2099.4163610755 320 752 320 100 100 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 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360.24169999999975 AuxInfo=1/0/N:26,27,18,20,19,21,14,16,15,17,22,23,24,25,12,13,10,11,28,6,7,4,5,8,9,1,2,3/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(20,21)(22,23)(24,25)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,26.1,27.1,28.1/rA:48O1O1O1NNN2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;s4;s5;;;s10;s11;s10;s11;s12s14;s13s15;s12s16;s13s17;s6s12;s7s13;s1s4;s2s5;s24;s25;s3s8s9;s14;s15;s16;s17;s18;s19;s20;s21;s4;s5;s22;s23;s26;s26;s26;s27;s27;s27;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 17.270565 0.000000 8.876733 8.876747 0.000000 2.350801 17.635843 8.849022 0.000000 17.635837 2.350800 8.849031 17.688861 0.000000 7.157640 11.590808 2.819469 6.546191 11.312852 0.000000 11.590796 7.157644 2.819469 11.312847 6.546194 4.812516 0.000000 8.532631 10.628105 2.367221 7.884878 10.163390 1.377853 3.617547 0.000000 10.628095 8.532636 2.367220 10.163386 7.884879 3.617546 1.377853 2.324806 0.000000 2.998499 16.360738 7.523121 1.421682 16.339192 5.138625 9.924135 6.468664 8.755860 0.000000 16.360732 2.998499 7.523130 16.339192 1.421682 9.924141 5.138629 8.755864 6.468666 14.978241 0.000000 5.368211 13.974784 5.117302 4.272797 13.739204 2.426355 7.230260 3.673259 5.991862 2.852467 12.349775 0.000000 13.974772 5.368210 5.117305 13.739200 4.272797 7.230260 2.426356 5.991863 3.673259 12.349770 2.852468 9.639337 0.000000 2.925005 15.136396 6.388021 2.504130 15.237036 4.310165 8.946283 5.686706 7.875763 1.425380 13.903675 2.467409 11.366077 0.000000 15.136393 2.925004 6.388033 15.237039 2.504128 8.946292 4.310169 7.875771 5.686710 13.903679 1.425380 11.366086 2.467409 12.770560 0.000000 4.397077 16.419581 7.547992 2.430254 16.193703 4.882169 9.673360 6.083345 8.408087 1.421897 14.801081 2.457890 12.071667 2.458112 13.823927 0.000000 16.419570 4.397077 7.547997 16.193698 2.430254 9.673360 4.882171 8.408086 6.083344 14.801076 1.421897 12.071667 2.457891 13.823919 2.458111 14.491030 0.000000 4.279074 13.914832 5.085414 3.769119 13.919925 2.906907 7.569775 4.284104 6.477068 2.445986 12.570825 1.424757 9.993894 1.403974 11.471879 2.817637 12.451351 0.000000 13.914825 4.279073 5.085423 13.919926 3.769119 7.569782 2.906912 6.477075 4.284109 12.570826 2.445987 9.993901 1.424757 11.471876 1.403974 12.451358 2.817637 10.150912 0.000000 5.392530 15.293853 6.478161 3.727271 14.955800 3.703064 8.413522 4.798606 7.113224 2.453257 13.551934 1.422021 10.786155 2.832605 12.628453 1.405059 13.184554 2.444436 11.241058 0.000000 15.293839 5.392530 6.478163 14.955792 3.727272 8.413519 3.703064 7.113221 4.798603 13.551927 2.453258 10.786151 1.422022 12.628442 2.832604 13.184551 1.405059 11.241048 2.444437 11.859628 0.000000 6.741104 12.842658 4.133588 5.736613 12.461708 1.318365 5.919024 2.305713 4.626137 4.316857 11.057419 1.464574 8.296835 3.816112 10.144926 3.788984 10.705919 2.528310 8.753535 2.494517 9.395573 0.000000 12.842646 6.741103 4.133589 12.461704 5.736612 5.919024 1.318366 4.626137 2.305713 11.057414 4.316856 8.296834 1.464573 10.144917 3.816112 10.705920 3.788983 8.753527 2.528311 9.395577 2.494515 6.918785 0.000000 1.263876 18.022579 9.412742 1.401486 18.248517 7.383184 12.024009 8.755130 10.961779 2.548670 16.935498 5.300224 14.439214 3.086329 15.764658 3.779513 16.896209 4.485909 14.494691 4.990709 15.711716 6.749502 13.230252 0.000000 18.022576 1.263876 9.412754 18.248520 1.401485 12.024018 7.383187 10.961786 8.755132 16.935501 2.548669 14.439222 5.300223 15.764659 3.086327 16.896217 3.779512 14.494694 4.485908 15.711726 4.990709 13.230260 6.749500 18.714843 0.000000 2.456196 19.546214 10.938975 2.452405 19.777338 8.852971 13.533477 10.216822 12.449898 3.838798 18.462082 6.678631 15.952285 4.587293 17.294188 4.839652 18.409955 5.975025 16.022189 6.174222 17.214333 8.141592 14.728335 1.529738 20.243692 0.000000 19.546211 2.456195 10.938987 19.777341 2.452406 13.533485 8.852974 12.449905 10.216825 18.462085 3.838798 15.952293 6.678631 17.294188 4.587293 18.409963 4.839652 16.022192 5.975025 17.214344 6.174223 14.728343 8.141592 20.243692 1.529738 21.772394 0.000000 9.244828 9.244839 1.245030 8.896361 8.896367 2.416702 2.416703 1.420881 1.420881 7.507887 7.507893 4.842992 4.842993 6.543956 6.543965 7.297598 7.297600 5.159390 5.159398 6.084534 6.084533 3.605933 3.605934 9.627427 9.627435 11.130316 11.130324 0.000000 2.207198 15.232171 6.696044 2.745446 15.497941 4.984607 9.388384 6.352607 8.422115 2.176749 14.203384 3.460264 11.779324 1.091054 13.005857 3.442608 14.228190 2.178880 11.758191 3.923578 13.091040 4.704618 10.636307 2.791834 15.935405 4.314167 17.463350 7.037645 0.000000 15.232172 2.207196 6.696060 15.497949 2.745443 9.388398 4.984613 8.422127 6.352614 14.203392 2.176748 11.779338 3.460264 13.005862 1.091054 14.228202 3.442608 11.758199 2.178881 13.091055 3.923578 10.636321 4.704619 15.935409 2.791832 17.463354 4.314165 7.037658 13.152281 0.000000 4.904491 17.420454 8.566115 2.642687 17.122194 5.840908 10.581932 6.968111 9.282635 2.187219 15.719889 3.449177 12.955708 3.454607 14.783354 1.097949 15.351024 3.915583 13.400078 2.169734 14.020808 4.663203 11.562161 4.040864 17.863750 4.791868 19.370459 8.240886 4.350906 15.222333 0.000000 17.420441 4.904493 8.566120 17.122188 2.642689 10.581929 5.840910 9.282632 6.968109 15.719883 2.187220 12.955705 3.449178 14.783344 3.454607 15.351022 1.097949 13.400070 3.915585 14.020808 2.169734 11.562158 4.663201 17.863740 4.040865 19.370450 4.791870 8.240887 15.222319 4.350906 16.178864 0.000000 4.726090 12.967315 4.237397 4.668682 13.082182 2.582049 6.877423 3.906146 5.906457 3.441883 11.760429 2.170625 9.278811 2.171215 10.608296 3.912268 11.732577 1.094728 9.322150 3.430801 10.578325 2.737585 8.118466 5.177177 13.594575 6.702044 15.124205 4.518739 2.518908 10.834647 5.010197 12.716128 0.000000 12.967311 4.726089 4.237409 13.082185 4.668682 6.877435 2.582055 5.906469 3.906153 11.760433 3.441884 9.278822 2.170624 10.608296 2.171216 11.732586 3.912268 9.322154 1.094727 10.578338 3.430801 8.118478 2.737587 13.594575 5.177176 15.124205 6.702044 4.518751 10.834642 2.518909 12.716139 5.010198 8.442994 0.000000 6.427580 15.501050 6.842210 4.595795 14.996972 4.023881 8.463754 4.878413 7.112124 3.443411 13.580012 2.185501 10.762352 3.929795 12.750253 2.166340 13.101132 3.443114 11.349033 1.097206 11.740312 2.709061 9.329963 5.927689 15.834940 6.999083 17.315314 6.258714 5.020738 13.294027 2.487946 13.877373 4.341172 10.775663 0.000000 15.501032 6.427580 6.842208 14.996960 4.595796 8.463746 4.023878 7.112115 4.878407 13.580000 3.443411 10.762343 2.185501 12.750237 3.929794 13.101125 2.166340 11.349019 3.443114 11.740307 1.097206 9.329954 2.709058 15.834926 5.927689 17.315299 6.999084 6.258709 13.294007 5.020737 13.877368 2.487946 10.775645 4.341172 11.520682 0.000000 3.222362 18.435561 9.595123 1.023343 18.398742 7.145808 11.953045 8.439082 10.750373 2.075010 17.031124 4.768456 14.374857 3.382896 15.971212 2.534417 16.819089 4.520971 14.632066 3.936508 15.548404 6.201911 13.056017 2.063801 19.007877 2.503484 20.533855 9.541225 3.749722 16.278160 2.296291 17.718118 5.499574 13.831847 4.618528 15.528075 0.000000 18.435554 3.222363 9.595132 18.398740 1.023344 11.953049 7.145811 10.750375 8.439083 17.031123 2.075010 14.374859 4.768457 15.971207 3.382895 16.819092 2.534417 14.632064 4.520971 15.548410 3.936508 13.056020 6.201910 19.007872 2.063802 20.533851 2.503485 9.541230 16.278151 3.749721 17.718123 2.296292 13.831842 5.499574 15.528084 4.618529 19.077907 0.000000 7.563132 13.171625 4.763487 6.286537 12.594755 2.129319 6.077740 2.563027 4.714141 4.903583 11.175893 2.198597 8.351046 4.665312 10.380524 4.076611 10.686139 3.497515 8.976828 2.673795 9.327676 1.111170 6.915354 7.426371 13.459818 8.734084 14.929429 3.981178 5.634733 10.968622 4.754870 11.469461 3.833184 8.458365 2.415254 9.132771 6.598469 13.114883 0.000000 13.171612 7.563130 4.763487 12.594749 6.286533 6.077737 2.129320 4.714138 2.563026 11.175887 4.903580 8.351044 2.198596 10.380514 4.665310 10.686139 4.076606 8.976819 3.497515 9.327678 2.673789 6.915351 1.111170 13.459810 7.426367 14.929421 8.734081 3.981177 10.968607 5.634733 11.469464 4.754865 8.458352 3.833185 9.132778 2.415248 13.114881 6.598464 6.733467 0.000000 3.181284 20.017362 11.357410 2.759377 20.189892 9.177314 13.894314 10.521052 12.777375 4.129493 18.861881 6.940759 16.314195 5.017883 17.719460 4.955812 18.768348 6.359239 16.431578 6.314994 17.551666 8.394292 15.063785 2.190004 20.688733 1.105973 22.216961 11.488222 4.862942 17.918916 4.764029 19.711677 7.145035 15.556045 7.058137 17.616100 2.557504 20.927603 8.913319 15.221762 0.000000 2.563194 19.832897 11.397801 3.370148 20.186613 9.498627 14.071246 10.874573 13.050678 4.672144 18.901484 7.448365 16.472723 5.188613 17.689489 5.798279 18.924746 6.592464 16.455695 7.083611 17.770011 8.896677 15.300216 2.148141 20.584773 1.099194 22.108830 11.694342 4.701782 17.794711 5.840825 19.910804 7.194757 15.519185 7.964595 17.928738 3.572570 20.976470 9.567751 15.567186 1.791902 0.000000 3.181531 20.016434 11.356884 2.759157 20.189688 9.177207 13.894301 10.520968 12.777624 4.129320 18.861766 6.940589 16.314369 5.017790 17.718985 4.955576 18.768696 6.359126 16.431220 6.314771 17.552178 8.394135 15.064167 2.190017 20.688156 1.105976 22.216446 11.488076 4.862922 17.918076 4.763750 19.712255 7.144958 15.555366 7.057890 17.616994 2.557083 20.927648 8.913130 15.222629 1.791257 1.791904 0.000000 20.017498 3.181124 11.357367 20.190094 2.759612 13.894457 9.177422 12.777540 10.521205 18.862080 4.129700 16.314397 6.940952 17.719604 5.017907 18.768600 4.956181 16.431720 6.359295 17.551922 6.315322 15.063995 8.394500 20.688902 2.189972 22.217148 1.105976 11.488302 17.919018 4.862817 19.711965 4.764538 15.556138 7.145010 17.616399 7.058540 20.927834 2.557934 15.222036 8.913628 22.685319 22.575943 22.614090 0.000000 20.016291 3.181689 11.356951 20.189491 2.758923 13.894174 9.177106 12.777472 10.520821 18.861572 4.129114 16.314182 6.940397 17.718840 5.017765 18.768459 4.955209 16.431082 6.359070 17.551941 6.314447 15.063970 8.393926 20.687986 2.190049 22.216258 1.105973 11.488011 17.917965 4.863042 19.711984 4.763246 15.555273 7.144983 17.616722 7.057490 20.927426 2.556655 15.222368 8.912815 22.613708 22.574849 22.684143 1.791257 0.000000 19.832895 2.563193 11.397813 20.186617 3.370147 14.071255 9.498630 13.050686 10.874576 18.901489 4.672143 16.472733 7.448364 17.689490 5.188611 18.924755 5.798279 16.455699 6.592462 17.770022 7.083611 15.300225 8.896675 20.584774 2.148141 22.108831 1.099194 11.694351 17.794708 4.701779 19.910814 5.840826 15.519186 7.194755 17.928754 7.964595 20.976475 3.572571 15.567196 9.567747 22.575756 22.394972 22.575039 1.791889 1.791916 0.000000 9.146007 10.990738 3.273054 8.260256 10.309140 2.097982 3.840920 1.032826 2.463151 6.839937 8.888255 3.987537 6.052560 6.240508 8.149348 6.246791 8.377994 4.867300 6.747148 4.878338 7.021876 2.523906 4.609943 9.245894 11.213379 10.658110 12.665901 2.136678 7.014644 8.803080 7.019331 9.168953 4.675081 6.325842 4.723316 6.862158 8.709332 10.811413 2.308161 4.450897 10.906932 11.388249 10.906822 12.945867 12.946190 13.336454 0.000000 10.990730 9.146007 3.273053 10.309138 8.260253 3.840918 2.097981 2.463151 1.032825 8.888253 6.839934 6.052560 3.987534 8.149341 6.240508 8.377997 6.246786 6.747141 4.867302 7.021882 4.878331 4.609943 2.523904 11.213374 9.245892 12.665897 10.658108 2.136677 8.803069 7.014647 9.168959 7.019324 6.325831 4.675086 6.862169 4.723306 10.811413 8.709327 4.450901 2.308158 12.945615 13.336449 12.946436 10.907187 10.906562 11.388246 2.150887 0.000000 C19H20N6O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360.24169999999975 AuxInfo=1/0/N:26,27,18,20,19,21,14,16,15,17,22,23,24,25,12,13,10,11,28,6,7,4,5,8,9,1,2,3/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(20,21)(22,23)(24,25)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,26.1,27.1,28.1/rA:48O1O1O1NNN2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;s4;s5;;;s10;s11;s10;s11;s12s14;s13s15;s12s16;s13s17;s6s12;s7s13;s1s4;s2s5;s24;s25;s3s8s9;s14;s15;s16;s17;s18;s19;s20;s21;s4;s5;s22;s23;s26;s26;s26;s27;s27;s27;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6282461 0.0298774 0.0285314 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= 21736 NPrTT= 112276 LenC2= 12739 LenP2D= 39490. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 5.59D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 272 272 272 272 272 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1287.92934734673 -1286.67683431706 1.252513029671 -1287.84049530183 -1.163660984764 -1288.49696950949 -0.656474207660 -1288.50834749620 -0.011377986717 -1288.54586831090 -0.037520814695 -1288.54817613176 -0.002307820865 -1288.54865813422 -0.000482002456 -1288.54879005944 -0.000131925221 -1288.54880898988 -0.000018930447 -1288.54881393674 -0.000004946858 -1288.54884632210 -0.000032385360 -1288.54884922836 -0.000002906253 -1288.54884813369 0.000001094663 -1288.54884992106 -0.000001787362 -1288.54885000195 -0.000000080891 -1288.54885000525 -0.000000003308 -1288.54885000547 -0.000000000217 -1288.54885000546 0.000000000014 -1288.54885000553 -0.000000000068 -1288.54885001 20 1.282502523301e+03 -7.204479949359e+03 2.534012214976e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 330214 IEndB= 330214 NGot= 939524096 MDV= 939313243 LenX= 939313243 LenY= 939210402 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523292 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 470000000 NMat= 147 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 2.20D-14 1.00D-09 XBig12= 2.25D+03 4.00D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 2.20D-14 1.00D-09 XBig12= 7.27D+02 8.54D+00. 144 vectors produced by pass 2 Test12= 2.20D-14 1.00D-09 XBig12= 2.01D+00 1.57D-01. 144 vectors produced by pass 3 Test12= 2.20D-14 1.00D-09 XBig12= 1.28D-03 3.65D-03. 107 vectors produced by pass 4 Test12= 2.20D-14 1.00D-09 XBig12= 1.67D-07 4.52D-05. 23 vectors produced by pass 5 Test12= 2.20D-14 1.00D-09 XBig12= 1.95D-11 3.66D-07. 2 vectors produced by pass 6 Test12= 2.20D-14 1.00D-09 XBig12= 2.80D-15 4.37D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 708 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 382.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 759.006 0.000 279.159 0.040 -0.027 110.807 1148.305 0.000 622.434 0.187 -0.088 166.539 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4446.100S 2018-01-21T16:16:58.000+01:00 -18.74450 -18.74450 -18.73550 -14.06996 -14.06996 -14.05081 -14.05081 -14.04550 -14.04549 -10.03432 -10.01503 -10.01503 -9.96228 -9.96228 -9.94522 -9.94522 -9.92088 -9.92088 -9.91786 -9.91786 -9.91750 -9.91750 -9.91088 -9.91088 -9.90499 -9.90499 -9.90275 -9.90275 -0.98461 -0.95806 -0.95806 -0.93912 -0.92066 -0.87093 -0.87093 -0.81035 -0.78752 -0.77710 -0.75348 -0.70941 -0.70180 -0.68355 -0.68339 -0.67283 -0.66517 -0.61839 -0.59623 -0.57591 -0.57556 -0.56628 -0.55967 -0.55381 -0.52721 -0.52130 -0.51316 -0.49584 -0.49408 -0.48484 -0.46717 -0.43715 -0.43418 -0.43415 -0.43018 -0.41488 -0.41385 -0.41376 -0.39466 -0.39414 -0.39400 -0.39311 -0.37904 -0.37869 -0.37126 -0.36866 -0.36762 -0.36153 -0.35791 -0.35643 -0.35144 -0.35133 -0.33533 -0.33519 -0.33414 -0.32250 -0.30986 -0.30729 -0.30720 -0.28323 -0.27621 -0.24121 -0.23655 -0.23320 -0.23316 -0.23062 -0.23005 -0.21490 -0.20950 -0.20942 -0.19083 -0.18049 -0.08843 -0.07575 -0.04278 -0.04278 -0.03701 -0.03266 0.00559 0.01088 0.01459 0.02090 0.03893 0.03899 0.06038 0.06942 0.08423 0.08719 0.09853 0.09935 0.10623 0.10634 0.10747 0.11144 0.12621 0.12795 0.12941 0.13305 0.13669 0.14879 0.15882 0.16019 0.16447 0.16507 0.17263 0.17324 0.17324 0.17773 0.19190 0.19619 0.19659 0.20588 0.21295 0.21466 0.22591 0.22625 0.24514 0.24525 0.24704 0.25098 0.25457 0.25840 0.26094 0.26652 0.26803 0.26954 0.27457 0.28120 0.28407 0.29129 0.29653 0.29659 0.30045 0.30182 0.31105 0.31330 0.31462 0.31595 0.31917 0.33700 0.33810 0.33852 0.34007 0.35118 0.35164 0.35587 0.35590 0.36935 0.37360 0.37717 0.37747 0.37929 0.38321 0.38903 0.39208 0.40054 0.40441 0.40519 0.41042 0.41252 0.41545 0.41883 0.42793 0.43686 0.43694 0.43993 0.44051 0.44214 0.44916 0.49006 0.49402 0.49702 0.49842 0.50297 0.50804 0.51399 0.52140 0.52177 0.52587 0.52705 0.54593 0.54701 0.57003 0.58140 0.59090 0.60967 0.61341 0.61460 0.62432 0.62763 0.62932 0.62959 0.64323 0.64945 0.65018 0.66772 0.67469 0.68253 0.68963 0.69173 0.70113 0.74162 0.74515 0.75913 0.76101 0.76113 0.78640 0.78920 0.79205 0.80559 0.81462 0.82118 0.82673 0.84276 0.85774 0.86008 0.88842 0.90365 0.91377 0.91873 0.92259 0.94689 0.95205 0.96109 0.96144 0.96787 0.96794 0.97732 1.01697 1.03202 1.04331 1.04331 1.04929 1.05736 1.06151 1.06238 1.06829 1.07394 1.09415 1.11468 1.12226 1.12478 1.14303 1.17587 1.19306 1.20126 1.22534 1.22551 1.24543 1.29354 1.30516 1.32989 1.34127 1.38099 1.38869 1.40186 1.40563 1.46655 1.46790 1.52546 1.56561 1.66096 1.66767 1.66779 22.28339 22.28598 22.35721 22.40381 22.40402 22.52123 22.52124 22.57047 22.57106 22.59011 22.59120 22.60407 22.60407 22.65614 22.65918 22.72754 22.72906 22.77778 22.77814 31.41266 31.41933 31.48375 31.48397 31.51807 31.54707 41.53641 41.53643 41.54070 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O N N N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.249574 -0.249574 -0.199234 -0.437525 -0.437525 0.058941 0.058941 -0.421683 -0.421683 0.489666 0.489666 0.481497 0.481498 -0.340477 -0.340476 -0.452385 -0.452385 -0.377233 -0.377234 -0.381537 -0.381537 -0.397086 -0.397086 0.213007 0.213007 -0.800050 -0.800050 0.350823 0.310818 0.310818 0.217184 0.217184 0.282890 0.282890 0.221725 0.221725 0.308081 0.308081 0.199259 0.199258 0.236756 0.271081 0.236728 0.236776 0.236708 0.271081 0.254123 0.254123 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 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O N N N N N N C C C C C C C C C C C C C C C C C C C -0.249574 -0.249574 -0.199234 -0.129444 -0.129444 0.058941 0.058941 -0.167560 -0.167560 0.489666 0.489666 0.481497 0.481498 -0.029659 -0.029659 -0.235201 -0.235201 -0.094342 -0.094344 -0.159812 -0.159812 -0.197827 -0.197828 0.213007 0.213007 -0.055485 -0.055485 0.350823 0.00000 3.47363499e-06 -4.88929904e+00 1.76888735e-03 7.59005910e+02 7.18843807e-05 2.79158917e+02 3.99501135e-02 -2.65722363e-02 1.10806607e+02 -69.2308 -69.2174 -8.3508 -3.8402 -0.0018 -0.0012 0.0013 2.0213 7.0573 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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 -69.2307 -69.2174 -8.3301 13.3632 16.0162 37.5428 46.5539 50.1385 61.4328 65.0094 78.4226 83.3742 95.9271 129.0573 144.7551 147.3588 148.0339 164.6567 202.1006 224.5122 239.7771 246.8482 253.0097 257.4296 323.5151 335.2530 344.4477 372.5453 391.5937 394.4695 416.6743 416.6937 422.5603 450.8260 499.1574 502.4536 533.9837 537.3926 551.2977 581.6720 581.7615 594.8435 603.4303 631.3284 636.4277 646.1121 646.1550 646.9184 666.7434 689.3450 740.3573 740.6138 744.4599 811.5281 818.1412 820.4034 820.5474 845.4103 878.8633 883.4015 883.6955 923.4889 924.6432 928.7971 928.9914 950.4527 950.8956 984.1962 984.3933 1003.3284 1004.9293 1008.3090 1016.1066 1016.1425 1024.2022 1030.5696 1030.5756 1124.3719 1127.2068 1135.2724 1151.4373 1188.5136 1188.8100 1216.2448 1216.3717 1239.9083 1242.0161 1269.2199 1269.6790 1307.2933 1307.7617 1340.7034 1340.7120 1372.9075 1373.2178 1376.3259 1376.3970 1423.4942 1423.5833 1448.1414 1448.1529 1468.8577 1468.8614 1490.2505 1491.6821 1496.5551 1506.0277 1518.2342 1523.2196 1569.9122 1573.1179 1593.4311 1596.3930 1622.6945 1623.2395 1637.2821 1637.3780 1694.6959 2950.3030 2950.6361 2986.7367 2986.7402 3071.5249 3071.5268 3106.5080 3106.5449 3132.6045 3132.6511 3137.1477 3137.1523 3159.1376 3159.1414 3197.4217 3197.4294 3338.8273 3349.7590 3517.5724 3517.5867 1.0499 1.0496 4.8659 6.5610 5.5695 4.3108 6.8284 6.0336 4.9601 4.9183 4.7251 3.9284 7.9270 4.8709 5.0264 5.7110 3.1500 4.2481 6.3804 3.2735 8.3483 4.2818 4.8389 5.3309 4.2830 6.1081 5.9073 4.7628 3.5603 4.0990 3.0886 3.1721 5.3069 5.6739 4.9078 1.4933 2.4328 2.5069 4.6331 2.9120 2.9216 5.4646 1.3014 7.0609 6.7547 1.1803 1.1803 5.8453 6.2338 7.6128 3.5906 3.6033 6.4737 4.2864 4.5037 1.4249 1.4246 5.2656 4.3994 1.3710 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