Gaussian 09 GINC-KIMIK2026 CBGUSER 000254048 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 290.2527999999998 0 1 AuxInfo=1/0/N:13,14,23,24,19,21,20,22,12,11,15,17,16,18,8,7,6,3,9,10,4,2,5,1/E:(1,2)(3,4)(5,6,7,8)(11,12,13,14)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,22.3,23.3/rA:47NC3CC3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;;s4s5;s2;s4;s5;s5;s7;s8s11;s1;s1;s9;s10;s9;s10;s15;s16;s17;s18;s19s21;s20s22;s3;s3;s6;s7;s8;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9827.inp" -scrdir="/scratch/" chk=000254048.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 000254048 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 14 12 12 12 12 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 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 2 0 0 0 0 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 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 (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 1 1 2 2 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 10 10 11 11 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 3 13 14 3 4 7 25 26 6 8 6 9 10 27 11 28 12 29 15 17 16 18 12 30 31 32 33 34 35 36 37 19 38 20 39 21 40 22 41 23 42 24 43 23 44 24 45 46 47 1.5025 1.4934 1.494 1.5105 1.4086 1.4051 1.1179 1.1126 1.4739 1.4069 1.3443 1.4845 1.4816 1.0956 1.3945 1.0932 1.3943 1.0887 1.4044 1.4038 1.4052 1.4036 1.3995 1.0881 1.0878 1.1033 1.099 1.1012 1.1019 1.0994 1.1019 1.3966 1.0897 1.3965 1.0891 1.3976 1.0883 1.3974 1.0901 1.3991 1.0889 1.399 1.0886 1.3982 1.0887 1.3982 1.0889 1.0881 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A78 A79 A80 A81 3 3 13 3 3 4 1 1 1 2 2 25 2 2 6 6 6 9 4 4 5 2 2 11 4 4 12 5 5 15 5 5 16 7 7 12 8 8 11 1 1 1 32 32 33 1 1 1 35 35 36 9 9 19 10 10 20 9 9 21 10 10 22 15 15 23 16 16 24 17 17 23 18 18 24 19 19 21 20 20 22 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 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 13 14 14 4 7 7 2 25 26 25 26 26 6 8 8 9 10 10 5 27 27 11 28 28 12 29 29 15 17 17 16 18 18 12 30 30 11 31 31 32 33 34 33 34 34 35 36 37 36 37 37 19 38 38 20 39 39 21 40 40 22 41 41 23 42 42 24 43 43 23 44 44 24 45 45 21 46 46 22 47 47 110.7798 109.9485 110.2755 121.1459 119.673 119.1576 110.9917 108.321 112.5437 107.6947 111.0199 105.9905 122.8663 119.6805 117.4434 120.4653 124.0422 115.4924 125.8442 113.6705 120.4682 120.7991 118.9602 120.2393 120.5529 119.5349 119.9117 119.9064 120.3668 119.7268 119.7141 120.6358 119.6497 119.9789 119.9794 120.0417 119.8281 120.0819 120.09 108.8967 115.0078 108.8501 108.1755 107.152 108.483 108.8181 115.0963 108.9926 108.2337 106.9457 108.4546 119.9889 119.7719 120.2391 120.0399 119.824 120.1353 119.9833 119.9858 120.0306 120.0147 119.8448 120.1381 120.2078 119.838 119.9541 120.1911 119.8638 119.9448 120.204 119.831 119.965 120.2279 119.7682 120.0035 119.8881 120.0339 120.0779 119.8756 120.0534 120.071 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 13 13 13 14 14 14 3 3 3 14 14 14 3 3 3 13 13 13 4 4 4 7 7 7 3 3 7 7 3 3 4 4 2 2 8 8 2 2 6 6 9 9 10 10 6 6 10 10 6 6 9 9 2 2 28 28 4 4 29 29 5 5 17 17 5 5 15 15 5 5 18 18 5 5 16 16 7 7 30 30 9 9 38 38 10 10 39 39 9 9 40 40 10 10 41 41 15 15 42 42 16 16 43 43 17 17 44 44 18 18 45 45 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 3 3 3 3 3 3 13 13 13 13 13 13 14 14 14 14 14 14 3 3 3 3 3 3 4 4 4 4 7 7 7 7 6 6 6 6 8 8 8 8 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 12 12 12 12 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 2 25 26 2 25 26 32 33 34 32 33 34 35 36 37 35 36 37 1 25 26 1 25 26 6 8 6 8 11 28 11 28 5 27 5 27 12 29 12 29 4 27 4 27 15 17 15 17 16 18 16 18 12 30 12 30 11 31 11 31 19 38 19 38 21 40 21 40 20 39 20 39 22 41 22 41 8 31 8 31 23 42 23 42 24 43 24 43 23 44 23 44 24 45 24 45 21 46 21 46 22 47 22 47 19 46 19 46 20 47 20 47 -70.166 171.8007 54.9512 167.6914 49.6581 -67.1914 58.6462 -62.9201 175.1488 -179.4025 59.0313 -62.8998 -177.9171 60.4396 -61.6253 59.6415 -62.0019 175.9333 142.9047 -98.6827 16.9352 -38.8757 79.537 -164.8452 -2.2872 178.8843 179.4842 0.6556 -178.6936 1.7381 -0.4385 179.9933 67.8207 -113.6887 -113.3261 65.1645 -0.5499 179.6843 -179.4412 0.793 178.9097 0.5137 -1.0151 -179.4111 -125.8762 54.0212 54.0548 -126.0478 -128.4927 51.7137 51.5791 -128.2145 0.1041 -179.9264 179.6668 -0.3637 0.2131 -179.8062 179.9779 -0.0413 179.5138 -0.5543 -0.3843 179.5476 -179.7118 0.4884 0.1858 -179.6139 179.8343 -0.4774 -0.37 179.3182 179.9678 -0.6011 0.1741 179.6052 0.0118 -179.969 -179.9577 0.0616 0.302 -179.7758 -179.6296 0.2926 0.3055 -179.8759 -179.3817 0.4368 0.0959 -179.9394 179.8955 -0.1397 0.0872 179.8603 -179.3423 0.4309 -0.0197 179.9265 -179.9418 0.0044 -0.0434 179.943 -179.8618 0.1246 -0.1797 179.8741 179.8556 -0.0906 -0.1534 179.8602 -179.926 0.0876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 282 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 47 47 47 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= 18145 NPrTT= 92379 LenC2= 16115 LenP2D= 50633. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 4.96D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00387 0.00448 0.00456 0.00629 0.00821 0.00994 0.01390 0.01531 0.01710 0.01716 0.01769 0.01895 0.01953 0.02026 0.02042 0.02062 0.02071 0.02074 0.02080 0.02083 0.02098 0.02102 0.02105 0.02106 0.02111 0.02113 0.02115 0.02117 0.02117 0.02121 0.02121 0.02132 0.02139 0.02160 0.02203 0.02448 0.02547 0.04348 0.04799 0.06157 0.06830 0.06907 0.07156 0.07290 0.09838 0.13345 0.15309 0.15699 0.15873 0.15976 0.15996 0.15997 0.15998 0.15998 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16007 0.16018 0.16035 0.16070 0.16100 0.17800 0.17985 0.21521 0.21953 0.21998 0.22000 0.22006 0.22098 0.22519 0.23000 0.23377 0.23505 0.23797 0.24497 0.24868 0.24973 0.26198 0.29068 0.30067 0.31715 0.31919 0.32451 0.32621 0.33303 0.33350 0.33468 0.33494 0.33582 0.33736 0.33795 0.33920 0.34175 0.34447 0.34457 0.34757 0.34871 0.34900 0.34940 0.34948 0.34954 0.34973 0.34995 0.35027 0.35037 0.35044 0.35053 0.35134 0.36058 0.39016 0.41166 0.41537 0.41604 0.41613 0.42149 0.43254 0.44974 0.45193 0.45280 0.45418 0.45523 0.45606 0.45865 0.45946 0.46128 0.46289 0.47385 0.49601 0.58092 RFO step: Lambda=-8.67594962D-08. 1 2 0.00081023 0.00000031 0.00000012 0.00000005 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 A78 A79 A80 A81 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 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 2.80292 2.79087 2.78837 2.88690 2.70834 2.67982 2.09327 2.11255 2.80714 2.69836 2.60757 2.83055 2.82802 2.07980 2.66450 2.07062 2.65989 2.07332 2.69050 2.69110 2.68959 2.68769 2.67454 2.07121 2.07080 2.08508 2.11692 2.08787 2.08851 2.11716 2.08758 2.66639 2.07010 2.66743 2.07055 2.66674 2.07123 2.66680 2.06830 2.67358 2.07100 2.67371 2.07096 2.67285 2.07114 2.67390 2.07078 2.07068 2.07085 1.96576 1.95890 1.95669 2.14059 2.06625 2.07626 1.97155 1.87272 1.94992 1.90243 1.91230 1.84996 2.18234 2.06692 2.03225 2.07180 2.15678 2.05338 2.27821 1.98235 2.02158 2.12555 2.04259 2.11463 2.12702 2.06771 2.08828 2.11459 2.10802 2.06046 2.10680 2.11288 2.06337 2.08625 2.09647 2.10033 2.08302 2.09650 2.10366 1.91549 1.97026 1.91504 1.88609 1.88765 1.88727 1.91179 1.98106 1.91622 1.88068 1.88806 1.88354 2.11087 2.08193 2.09026 2.11136 2.08123 2.09056 2.11222 2.08018 2.09044 2.10946 2.08150 2.09220 2.10026 2.08857 2.09435 2.09758 2.09006 2.09554 2.09879 2.09014 2.09416 2.10015 2.08806 2.09496 2.08361 2.09986 2.09968 2.08430 2.09968 2.09917 -1.24271 2.94341 0.92285 2.81238 0.71531 -1.30524 0.97732 -1.12773 3.04922 -3.07662 1.10152 -1.00471 -3.06386 1.11659 -0.99298 0.98642 -1.11631 3.05730 2.57586 -1.62736 0.38979 -0.55127 1.52870 -2.73733 -0.00087 -3.07797 3.12618 0.04908 3.11528 0.00472 -0.01239 -3.12295 0.86488 -2.32871 -2.34006 0.74954 -0.05482 3.10759 -3.13744 0.02497 -3.04513 0.14941 0.15102 -2.93763 -2.47445 0.65062 0.61583 -2.54228 -2.44952 0.70989 0.74610 -2.37769 -0.02104 3.13779 3.08825 -0.03610 0.02197 -3.12481 -3.14068 -0.00427 3.10646 -0.01807 -0.01904 3.13961 -3.10672 0.06318 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0.00003 0.00002 -0.00038 -0.00004 -0.00058 0.00039 -0.00015 -0.00006 -0.00010 -0.00014 -0.00017 0.00000 0.00002 0.00003 0.00005 -0.00022 -0.00027 0.00017 0.00012 0.00028 0.00045 -0.00011 0.00006 -0.00030 -0.00038 0.00022 0.00014 0.00036 0.00037 -0.00016 -0.00015 0.00003 0.00001 0.00007 0.00005 -0.00014 -0.00007 -0.00008 -0.00001 -0.00014 -0.00010 -0.00005 -0.00001 0.00002 -0.00005 -0.00015 -0.00023 0.00003 -0.00009 0.00001 -0.00010 0.00004 0.00018 -0.00003 0.00011 0.00000 0.00017 -0.00005 0.00012 0.00002 -0.00012 0.00009 -0.00005 0.00006 -0.00011 0.00017 0.00000 2.80309 2.79096 2.78843 2.88685 2.70833 2.67988 2.09329 2.11246 2.80710 2.69834 2.60762 2.83058 2.82790 2.07977 2.66444 2.07062 2.65986 2.07329 2.69054 2.69110 2.68959 2.68766 2.67452 2.07119 2.07079 2.08505 2.11695 2.08784 2.08848 2.11719 2.08758 2.66637 2.07007 2.66742 2.07052 2.66669 2.07121 2.66674 2.06829 2.67354 2.07098 2.67367 2.07095 2.67284 2.07112 2.67390 2.07077 2.07067 2.07083 1.96576 1.95866 1.95658 2.14088 2.06599 2.07622 1.97136 1.87262 1.94983 1.90240 1.91253 1.85015 2.18227 2.06696 2.03229 2.07171 2.15662 2.05360 2.27808 1.98240 2.02165 2.12555 2.04259 2.11462 2.12698 2.06772 2.08830 2.11463 2.10804 2.06039 2.10685 2.11288 2.06333 2.08625 2.09650 2.10031 2.08306 2.09648 2.10364 1.91553 1.97030 1.91493 1.88603 1.88780 1.88720 1.91180 1.98107 1.91621 1.88065 1.88815 1.88347 2.11091 2.08193 2.09022 2.11139 2.08127 2.09050 2.11225 2.08022 2.09037 2.10947 2.08151 2.09216 2.10026 2.08860 2.09432 2.09759 2.09005 2.09555 2.09881 2.09012 2.09416 2.10019 2.08804 2.09495 2.08359 2.09985 2.09971 2.08426 2.09971 2.09919 -1.24264 2.94370 0.92302 2.81280 0.71595 -1.30472 0.97765 -1.12738 3.04970 -3.07670 1.10145 -1.00465 -3.06397 1.11651 -0.99298 0.98660 -1.11611 3.05759 2.57487 -1.62862 0.38888 -0.55200 1.52770 -2.73798 -0.00049 -3.07773 3.12629 0.04905 3.11509 0.00460 -0.01233 -3.12282 0.86490 -2.32905 -2.33989 0.74934 -0.05482 3.10756 -3.13757 0.02481 -3.04556 0.14935 0.15101 -2.93726 -2.47402 0.65065 0.61585 -2.54266 -2.44956 0.70931 0.74648 -2.37783 -0.02110 3.13769 3.08812 -0.03628 0.02197 -3.12479 -3.14065 -0.00422 3.10625 -0.01834 -0.01887 3.13973 -3.10645 0.06363 0.01874 -3.09437 3.14009 0.00645 -0.01830 3.13125 3.13895 0.00681 0.01421 -3.11793 0.01640 -3.12001 3.14076 0.00435 0.00770 -3.12902 3.13221 -0.00451 0.00944 -3.13265 -3.14015 0.00095 -0.00741 -3.13418 3.10553 -0.02123 -0.00128 -3.13802 3.13081 -0.00593 0.00412 3.13674 3.14084 -0.00974 0.00390 3.13775 -3.13720 -0.00335 -0.00427 -3.13688 3.12246 -0.01015 -0.00794 3.14139 3.12878 -0.00508 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000085 0.000013 0.002495 0.000810 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.247362e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 1 2 2 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 10 10 11 11 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 3 13 14 3 4 7 25 26 6 8 6 9 10 27 11 28 12 29 15 17 16 18 12 30 31 32 33 34 35 36 37 19 38 20 39 21 40 22 41 23 42 24 43 23 44 24 45 46 47 1.4832 1.4769 1.4755 1.5277 1.4332 1.4181 1.1077 1.1179 1.4855 1.4279 1.3799 1.4979 1.4965 1.1006 1.41 1.0957 1.4076 1.0972 1.4238 1.4241 1.4233 1.4223 1.4153 1.096 1.0958 1.1034 1.1202 1.1049 1.1052 1.1204 1.1047 1.411 1.0954 1.4115 1.0957 1.4112 1.096 1.4112 1.0945 1.4148 1.0959 1.4149 1.0959 1.4144 1.096 1.415 1.0958 1.0958 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A78 A79 A80 A81 3 3 13 3 3 4 1 1 1 2 2 25 2 2 6 6 6 9 4 4 5 2 2 11 4 4 12 5 5 15 5 5 16 7 7 12 8 8 11 1 1 1 32 32 33 1 1 1 35 35 36 9 9 19 10 10 20 9 9 21 10 10 22 15 15 23 16 16 24 17 17 23 18 18 24 19 19 21 20 20 22 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 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119.7519 120.0658 120.2517 119.756 119.9868 120.33 119.637 120.0324 119.3823 120.3131 120.3025 119.4217 120.3029 120.2738 -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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 13 13 13 14 14 14 3 3 3 14 14 14 3 3 3 13 13 13 4 4 4 7 7 7 3 3 7 7 3 3 4 4 2 2 8 8 2 2 6 6 9 9 10 10 6 6 10 10 6 6 9 9 2 2 28 28 4 4 29 29 5 5 17 17 5 5 15 15 5 5 18 18 5 5 16 16 7 7 30 30 9 9 38 38 10 10 39 39 9 9 40 40 10 10 41 41 15 15 42 42 16 16 43 43 17 17 44 44 18 18 45 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 3 3 3 3 3 3 13 13 13 13 13 13 14 14 14 14 14 14 3 3 3 3 3 3 4 4 4 4 7 7 7 7 6 6 6 6 8 8 8 8 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 12 12 12 12 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 2 25 26 2 25 26 32 33 34 32 33 34 35 36 37 35 36 37 1 25 26 1 25 26 6 8 6 8 11 28 11 28 5 27 5 27 12 29 12 29 4 27 4 27 15 17 15 17 16 18 16 18 12 30 12 30 11 31 11 31 19 38 19 38 21 40 21 40 20 39 20 39 22 41 22 41 8 31 8 31 23 42 23 42 24 43 24 43 23 44 23 44 24 45 24 45 21 46 21 46 22 47 22 47 19 46 19 46 20 47 20 -71.2022 168.6447 52.8756 161.1376 40.9845 -74.7846 55.9961 -64.6143 174.7075 -176.2771 63.1125 -57.5657 -175.5465 63.9759 -56.8937 56.5178 -63.9599 175.1706 147.5859 -93.2407 22.3336 -31.5853 87.5881 -156.8376 -0.0499 -176.3545 179.1167 2.8121 178.4925 0.2704 -0.7098 -178.9319 49.5541 -133.4252 -134.0753 42.9454 -3.1408 178.0518 -179.762 1.4306 -174.4731 8.5605 8.6527 -168.3136 -141.7755 37.2778 35.2845 -145.6622 -140.3469 40.6735 42.7482 -136.2314 -1.2054 179.7821 176.9438 -2.0686 1.2585 -179.0382 -179.9477 -0.2445 177.9873 -1.0352 -1.091 179.8864 -178.0021 3.6202 1.0799 -177.2979 179.931 0.3915 -1.0611 179.3995 179.8282 0.3685 0.8238 -178.6358 0.9378 -178.7642 179.948 0.246 0.4495 -179.2759 179.4674 -0.258 0.5489 -179.4821 -179.9141 0.0549 -0.4257 -179.572 177.9426 -1.2037 -0.075 -179.7901 179.3814 -0.3337 0.2339 179.7114 179.9583 -0.5641 0.2232 179.7702 -179.7456 -0.1987 -0.2456 -179.7232 178.8987 -0.5789 -0.4582 179.9947 179.2558 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 290.2527999999998 AuxInfo=1/0/N:13,14,23,24,19,21,20,22,12,11,15,17,16,18,8,7,6,3,9,10,4,2,5,1/E:(1,2)(3,4)(5,6,7,8)(11,12,13,14)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,22.3,23.3/rA:47NC3CC3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;;s4s5;s2;s4;s5;s5;s7;s8s11;s1;s1;s9;s10;s9;s10;s15;s16;s17;s18;s19s21;s20s22;s3;s3;s6;s7;s8;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.482922 0.000000 1.502484 1.510455 0.000000 3.719177 1.408640 2.542971 0.000000 4.760071 3.281449 3.322721 2.510005 0.000000 4.300622 2.531813 2.990661 1.473903 1.344319 0.000000 2.884917 1.405069 2.521304 2.426336 4.594382 3.800789 0.000000 4.847264 2.434367 3.828396 1.406868 3.505571 2.462313 2.789876 0.000000 5.837679 4.667824 4.508162 3.857963 1.484523 2.456559 6.021357 4.753510 0.000000 4.786697 3.409165 3.310006 3.037047 1.481559 2.496422 4.545544 3.997174 2.508395 0.000000 4.239517 2.434220 3.810415 2.805612 5.198642 4.278089 1.394516 2.417449 6.622678 5.228561 0.000000 5.059002 2.813275 4.323370 2.432641 4.755223 3.755721 2.419456 1.394323 6.084352 4.999842 1.399528 0.000000 1.493382 3.037169 2.465711 3.986413 5.207165 4.476888 3.432326 4.993275 6.134169 5.621133 4.563245 5.237251 0.000000 1.494018 3.788164 2.453823 4.955361 5.428918 5.272608 4.256185 6.189651 6.304709 5.287222 5.641228 6.478073 2.451246 0.000000 7.107089 5.777956 5.713780 4.873386 2.500985 3.562805 7.060626 5.550597 1.404357 3.053656 7.535396 6.873304 7.498685 7.532387 0.000000 4.902312 4.204340 3.602993 4.176101 2.496691 3.607107 5.321361 5.283657 3.031170 1.405198 6.219444 6.204305 5.890159 4.992539 3.493068 0.000000 5.880033 5.168263 4.783447 4.495550 2.506249 3.070925 6.564986 5.495337 1.403750 3.630537 7.277635 6.819541 5.924697 6.214130 2.428538 3.875489 0.000000 5.300023 3.531738 3.860668 3.144287 2.506889 3.119464 4.324803 3.698614 3.646599 1.403605 4.737869 4.464957 6.231467 5.963195 3.920765 2.428190 4.888846 0.000000 8.202580 7.052677 6.884482 6.147424 3.783211 4.758006 8.371801 6.815085 2.425585 4.379802 8.864369 8.168982 8.493095 8.512472 1.396620 4.583974 2.798531 5.288073 0.000000 5.496397 4.945840 4.342483 5.117657 3.779685 4.813572 5.820925 6.116472 4.361088 2.426797 6.707093 6.838681 6.697311 5.423065 4.591863 1.396458 5.242361 2.798660 5.620300 0.000000 7.168955 6.564984 6.136822 5.854940 3.787432 4.404579 7.960582 6.772457 2.425810 4.798424 8.648565 8.126003 7.146704 7.374459 2.798569 4.879360 1.397568 6.038927 2.421219 6.159881 0.000000 5.856295 4.393300 4.561013 4.321948 3.786824 4.462269 4.932911 4.820313 4.807522 2.425938 5.369687 5.318982 7.001824 6.328731 4.922453 2.797794 6.028081 1.397419 6.204425 2.421000 7.110579 0.000000 8.232130 7.391601 7.066821 6.564239 4.287031 5.100831 8.768748 7.349035 2.802528 5.104299 9.361123 8.727414 8.342749 8.445605 2.423709 5.180322 2.423729 6.207626 1.399116 6.327472 1.398245 7.189062 0.000000 5.946686 5.029800 4.773675 5.180630 4.285004 5.162255 5.649585 5.924847 5.099336 2.803478 6.331820 6.457634 7.214424 6.081786 5.207622 2.423297 6.177859 2.423895 6.352047 1.399036 7.165522 1.398249 7.244479 0.000000 2.136159 2.134874 1.117922 3.102531 3.451045 3.492081 2.938307 4.325458 4.646617 2.948656 4.204209 4.768572 3.419218 2.599152 5.688029 2.978561 5.107156 3.391346 6.891417 3.434586 6.421373 3.800185 7.208825 3.820418 0.000000 2.185667 2.173697 1.112605 2.663856 2.719609 2.529267 3.435587 4.061291 3.663327 3.028660 4.598722 4.848870 2.720942 2.803019 4.956006 3.252137 3.750399 3.936345 6.020210 4.266257 5.077183 4.809212 6.073192 4.949551 1.781270 0.000000 4.807957 3.245517 3.697965 2.160847 2.121574 1.095575 4.439498 2.842155 2.673643 3.487963 4.804792 4.154508 4.647053 5.801289 3.796253 4.514749 2.905644 4.160853 4.780818 5.796188 4.114099 5.527029 4.913189 6.221860 4.380175 3.103328 0.000000 2.566325 2.157935 2.705857 3.413109 5.364847 4.684829 1.093169 3.883025 6.768465 5.170123 2.162209 3.412332 3.289527 3.794730 7.843740 5.718301 7.234283 4.992661 9.140385 6.061377 8.625363 5.388142 9.488501 5.910191 2.985246 3.764209 5.335924 0.000000 5.799647 3.418895 4.702503 2.162116 3.614315 2.647587 3.878612 1.088736 4.634492 4.285410 3.404531 2.154874 5.855321 7.099983 5.252645 5.654572 5.420071 3.992038 6.436614 6.557497 6.576149 5.198430 7.020551 6.368806 5.182548 4.747758 2.785172 4.971758 0.000000 4.878381 3.418068 4.675824 3.893703 6.268488 5.366080 2.155238 3.403975 7.702544 6.211542 1.088096 2.160410 5.192688 6.233097 8.592096 7.150540 8.360656 5.615983 9.931149 7.515021 9.733789 6.081344 10.446996 7.030887 5.001093 5.551690 5.871367 2.488768 4.303830 0.000000 6.111220 3.901050 5.411113 3.417902 5.606941 4.617813 3.405491 2.155888 6.866874 5.866843 2.160659 1.087775 6.221336 7.542223 7.539799 7.126931 7.642161 5.203164 8.806251 7.723112 8.896136 6.001891 9.420083 7.231816 5.832303 5.917622 4.909335 4.311532 2.482473 2.489628 0.000000 2.124748 2.661295 2.686847 3.450034 5.102668 4.141149 2.899526 4.231385 6.119593 5.634775 3.799491 4.382571 1.103260 3.404180 7.457957 6.156504 6.016542 6.093227 8.505705 7.017100 7.280073 6.965149 8.431080 7.387669 3.733510 3.015948 4.224848 2.981139 5.082535 4.433258 5.303941 0.000000 2.196767 3.541787 2.810120 4.217052 5.002356 4.346044 4.242911 5.320451 5.692459 5.606404 5.338726 5.803516 1.099048 2.765639 7.089983 5.806391 5.257833 6.425925 7.951299 6.758825 6.377610 7.299385 7.646482 7.449441 3.782601 2.608625 4.348150 4.259552 6.045383 6.073622 6.788937 1.783687 0.000000 2.122607 3.972907 3.413456 5.003853 6.301150 5.570399 4.086900 5.913058 7.212861 6.656271 5.161649 5.984228 1.101191 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4.403997 3.660466 4.407622 2.537877 3.728859 5.622588 5.663105 3.064463 1.423268 6.630369 6.651808 5.832329 4.855189 3.224024 0.000000 6.178637 5.232839 5.056430 4.418148 2.540627 2.992286 6.604149 5.316331 1.424069 3.803359 7.232115 6.673490 6.196616 6.750142 2.441773 4.197775 0.000000 4.923321 3.432849 3.543779 3.223091 2.541392 3.105134 4.355602 4.081144 3.760004 1.422265 4.998540 4.886913 5.988002 5.446389 4.091533 2.441938 5.032229 0.000000 8.183762 7.161896 6.911940 6.317770 3.841781 4.872220 8.536799 7.138045 2.466564 4.415915 9.141813 8.516147 8.550722 8.494122 1.410994 4.419335 2.819550 5.493262 0.000000 5.331014 5.135283 4.324073 5.363495 3.837419 4.934862 6.148545 6.559233 4.430385 2.466960 7.188038 7.374411 6.523922 5.075985 4.371389 1.411541 5.597400 2.822681 5.491386 0.000000 7.473782 6.642390 6.410995 5.803491 3.839676 4.363238 8.010642 6.616017 2.467938 4.978947 8.612182 7.990292 7.420591 7.937526 2.821445 5.173510 1.411179 6.226415 2.442506 6.510473 0.000000 5.399913 4.332942 4.228270 4.441793 3.838385 4.481518 5.018225 5.253970 4.935394 2.464466 5.718899 5.832603 6.666706 5.647939 5.042532 2.819632 6.246673 1.411208 6.384839 2.443535 7.373669 0.000000 8.390470 7.496727 7.233920 6.631814 4.355178 5.148789 8.885225 7.431036 2.857672 5.233946 9.484247 8.829787 8.518302 8.743349 2.451337 5.273160 2.450132 6.426194 1.414796 6.472921 1.414414 7.440350 0.000000 5.590790 5.109018 4.579478 5.383070 4.351854 5.245527 5.883789 6.391832 5.215006 2.855341 6.787894 7.022956 6.915184 5.471882 5.168010 2.449986 6.491081 2.451600 6.393209 1.414866 7.503978 1.414967 7.469533 0.000000 2.098605 2.159344 1.107708 3.127238 3.412961 3.530682 3.018288 4.392224 4.683563 2.775655 4.310165 4.873533 3.387077 2.534727 5.563105 3.043152 5.414673 2.941429 6.854005 3.421594 6.734529 3.334091 7.369665 3.557498 0.000000 2.162663 2.174270 1.117915 2.714965 2.734495 2.682888 3.423401 4.111643 3.737915 2.897340 4.615548 4.891132 2.702836 2.868506 4.904593 3.248806 4.068003 3.670440 6.039354 4.192528 5.382496 4.529094 6.248293 4.754449 1.777412 0.000000 5.213655 3.402413 3.999995 2.173921 2.106797 1.100584 4.555230 2.706559 2.604531 3.489265 4.838731 4.077045 5.235540 6.275038 3.855847 4.611674 2.677914 4.110849 4.807222 5.894689 3.926563 5.510841 4.842854 6.276077 4.554282 3.461622 0.000000 2.477423 2.150349 2.667897 3.432903 5.428224 4.733141 1.095722 3.895087 6.832116 5.252185 2.188029 3.443105 3.126579 3.659633 7.935491 5.964813 7.313657 4.921447 9.241442 6.324165 8.713603 5.354134 9.594047 6.046109 3.050329 3.702761 5.482054 0.000000 5.867592 3.447052 4.767361 2.176314 3.830851 2.637959 3.897397 1.097154 4.770205 4.657945 3.431368 2.170914 5.996863 7.175273 5.751254 6.042184 5.143147 4.477101 6.825239 7.024538 6.321838 5.732949 7.079534 6.899475 5.248021 4.813237 2.510439 4.992015 0.000000 4.867962 3.459047 4.707890 3.951303 6.457281 5.432840 2.177234 3.433731 7.852909 6.524254 1.096038 2.184387 5.135594 6.163875 8.933820 7.590369 8.320585 5.902859 10.229486 8.040780 9.698847 6.473293 10.579987 7.538263 5.118895 5.562171 5.911805 2.527178 4.342061 0.000000 6.155000 3.950590 5.476337 3.466844 5.846001 4.651627 3.438647 2.174870 7.033365 6.295825 2.186241 1.095818 6.275853 7.558627 8.040509 7.623518 7.439148 5.734601 9.214594 8.336781 8.695223 6.653336 9.514034 7.914222 5.952374 5.966080 4.776413 4.358524 2.500219 2.525631 0.000000 2.121285 2.736615 2.687183 3.620584 5.204374 4.399420 2.869878 4.351622 6.211021 5.619391 3.796464 4.447353 1.103374 3.400722 7.551989 6.182091 6.134201 5.981965 8.607966 6.972798 7.395544 6.798836 8.547710 7.257782 3.728723 2.974680 4.767201 2.832580 5.229352 4.386447 5.365559 0.000000 2.173234 3.621489 2.809719 4.407322 5.082792 4.666158 4.233002 5.475801 5.796837 5.475149 5.363633 5.900824 1.120228 2.783611 7.080607 5.664731 5.566865 6.192059 7.987822 6.491442 6.682841 6.959392 7.822404 7.096982 3.733637 2.583044 5.036292 4.127940 6.237338 6.055071 6.886642 1.799699 0.000000 2.122074 4.037021 3.413224 5.161421 6.376915 5.841565 4.046837 6.023977 7.318478 6.537368 5.137896 6.034319 1.104854 2.685137 8.580165 6.763738 7.241979 6.946519 9.599224 7.338309 8.424492 7.510754 9.538043 7.695379 4.207978 3.745025 6.314770 3.535365 6.949390 5.531765 6.959894 1.788239 1.801661 0.000000 2.118822 4.595537 3.407657 5.894234 6.506058 6.431977 4.749684 7.009372 7.472310 6.143146 6.092486 7.108833 2.673849 1.105193 8.475065 5.944632 7.711757 6.491141 9.543823 6.094816 8.873042 6.633081 9.731454 6.440656 3.563374 3.861050 7.193052 4.019141 7.985207 6.500614 8.134984 3.669214 3.103906 2.432893 0.000000 2.179702 4.286492 2.805613 5.316997 5.260069 5.451061 4.963409 6.632268 6.012157 4.947881 6.357559 7.084595 2.799150 1.120350 6.943221 4.549288 6.227934 5.617750 7.919382 4.880748 7.300525 5.892931 8.086805 5.555134 2.906387 2.773439 6.195288 4.581947 7.468630 7.022505 8.168801 3.814383 2.668920 3.135210 1.797725 0.000000 2.121656 3.983256 2.686791 5.218626 5.495765 5.666570 4.343625 6.421469 6.547984 4.803532 5.732777 6.647562 3.401944 1.104701 7.370064 4.513589 7.088191 5.023161 8.530257 4.449184 8.288207 4.969274 8.950431 4.685570 2.292000 3.245768 6.598765 3.771998 7.365207 6.263766 7.709355 4.225908 3.805690 3.674188 1.789855 1.799200 0.000000 7.151296 5.933036 5.760033 5.197499 2.754063 3.986123 7.217522 6.044465 2.180125 2.729917 7.824771 7.309221 7.834599 7.476921 1.095448 2.894471 3.436187 3.537581 2.173818 3.797594 3.916868 4.304194 3.441373 4.423137 5.452153 5.148596 4.354226 7.894619 5.890729 8.867798 8.044387 7.894541 7.526688 8.891566 8.577543 7.116129 7.290123 0.000000 5.067575 4.895165 3.997404 4.861429 2.742861 3.977330 6.200519 6.175457 2.806123 2.179446 7.257771 7.249708 5.856824 4.965836 2.973238 1.095687 3.689456 3.435614 3.944755 2.174696 4.509928 3.915313 4.624839 3.440888 3.585025 3.317128 4.695811 6.526921 6.500094 8.250086 8.236644 6.281004 5.484018 6.778595 6.025118 4.422897 4.796708 2.952354 0.000000 5.579147 4.733319 4.598104 3.997713 2.745886 2.752593 6.048547 4.892073 2.179806 4.095822 6.677723 6.178300 5.390473 6.266873 3.435630 4.588086 1.096046 5.268373 3.915162 5.992953 2.174594 6.528227 3.440858 6.841321 5.161380 3.605193 2.320923 6.735776 4.813579 7.741514 6.959888 5.261511 4.728700 6.413036 7.154331 5.787208 6.747412 4.343293 4.121333 0.000000 5.200478 3.241418 3.816287 2.759023 2.748880 2.874613 4.008587 3.283025 4.036434 2.177731 4.362854 4.052645 6.140805 5.967080 4.479794 3.434686 5.224677 1.094496 5.866165 3.917108 6.453714 2.174420 6.731232 3.441519 3.440267 4.032003 3.781942 4.746136 3.606840 5.262813 4.801284 5.937758 6.427831 7.111081 6.966420 6.243658 5.635027 4.000744 4.341254 5.378183 0.000000 9.078374 8.051182 7.788058 7.216607 4.716490 5.808463 9.405924 7.999833 3.454768 5.069955 9.996796 9.360361 9.532582 9.313378 2.173174 4.952669 3.915462 6.024078 1.095927 5.826189 3.437628 6.757344 2.180157 6.679027 7.621132 6.962714 5.793536 10.100887 7.657578 11.072666 10.030222 9.619135 8.990896 10.575298 10.374390 8.734254 9.260941 2.497218 4.537642 5.011059 6.434084 0.000000 5.858334 6.026022 5.035627 6.338166 4.711211 5.858500 7.028954 7.585021 5.099477 3.455566 8.143663 8.396804 7.030364 5.341684 4.927084 2.174570 6.155469 3.918572 5.863471 1.095906 6.928406 3.438989 6.807918 2.180941 4.144998 4.840940 6.776572 7.100378 8.061287 8.973770 9.380958 7.606749 6.918202 7.764448 6.284339 5.008793 4.688106 4.407225 2.499580 6.580839 5.012996 6.104882 0.000000 7.908290 7.214925 6.979765 6.404910 4.713656 5.040265 8.543070 7.162910 3.456575 5.923800 9.124652 8.501013 7.659264 8.385490 3.917348 6.109657 2.174369 7.181630 3.437626 7.457057 1.096002 8.357110 2.179763 8.485246 7.424205 5.921602 4.464680 9.226945 6.854167 10.190656 9.175446 7.612739 6.831610 8.605220 9.245205 7.704724 8.852614 5.012789 5.385220 2.499480 7.369728 4.346454 7.833971 0.000000 5.975934 4.779629 4.894129 4.911526 4.712893 5.171222 5.197217 5.488766 5.865956 3.452554 5.713222 5.858245 7.270870 6.287016 5.956999 3.915389 7.181185 2.172952 7.294864 3.438631 8.325320 1.095808 8.382122 2.180591 4.021647 5.357499 6.176121 5.507769 5.973491 6.334085 6.568399 7.327091 7.690512 8.059076 7.195825 6.675651 5.546654 5.166060 5.011061 7.432766 2.498259 7.619490 4.348015 9.310584 0.000000 9.403189 8.573708 8.287801 7.700396 5.450903 6.217555 9.961010 8.461356 3.953427 6.301669 10.547770 9.863763 9.476186 9.708990 3.444827 6.260494 3.443896 7.485979 2.183403 7.400141 2.182945 8.460120 1.095755 8.431142 8.429375 7.278968 5.846503 10.666482 8.059320 11.642527 10.516561 9.519436 8.723396 10.471379 10.673718 8.996468 9.935354 4.346471 5.558514 4.346386 7.795409 2.515788 7.646546 2.515097 9.398671 0.000000 6.276176 5.986611 5.423575 6.367124 5.447700 6.319459 6.614336 7.325548 6.280797 3.951186 7.508332 7.842056 7.668283 5.999427 6.145743 3.444067 7.555632 3.444932 7.308578 2.183432 8.529043 2.183212 8.428160 1.095846 4.345337 5.690890 7.359388 6.656996 7.865470 8.161506 8.704863 8.068089 7.906888 8.358630 6.873428 6.134870 5.084410 5.343025 4.346950 7.915851 4.346729 7.497091 2.516845 9.513302 2.515865 9.352428 0.000000 0.3025261 0.1664961 0.1508578 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= 277 277 277 277 277 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 18145 NPrTT= 92379 LenC2= 16062 LenP2D= 50298. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 5.38D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 276 277 277 277 277 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -943.296471927031 -943.428710462341 -0.132238535311 -943.643137258324 -0.214426795982 -943.638255704142 0.004881554182 -943.653296675182 -0.015040971040 -943.654016928781 -0.000720253599 -943.654051353291 -0.000034424510 -943.654060418772 -0.000009065481 -943.654029711067 0.000030707705 -943.654029963115 -0.000000252048 -943.654030074895 -0.000000111780 -943.654030376741 -0.000000301846 -943.654030390500 -0.000000013759 -943.654030391218 -0.000000000718 -943.654030391352 -0.000000000134 -943.654030391380 -0.000000000028 -943.654030391 16 9.395499821026e+02 -6.067674142408e+03 2.246174784967e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289633. IVT= 267464 IEndB= 267464 NGot= 939524096 MDV= 97054272 LenX= 97054272 LenY= 96972035 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.59879786e-01 1.56382837e-01 -2.68451590e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 7 6 6 6 6 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 1 1 1 -0.015471719 0.007779385 -0.005748251 -0.002404749 0.001984429 -0.005553760 0.009475041 -0.002650012 -0.009103182 -0.002495741 0.000644524 0.001236885 -0.016095677 -0.001465821 -0.009442588 0.011307407 0.008953317 0.012739013 0.007307628 0.000432407 -0.007719799 -0.001395485 0.000756583 0.005780533 0.010511950 -0.000242130 0.000287974 0.000854616 0.004123976 0.009060359 0.009069554 -0.003378271 0.001384597 0.002380630 -0.004985259 0.009856404 0.013205200 -0.011933364 0.001550089 0.014963745 -0.009058601 0.004641085 -0.001394970 -0.006882756 -0.001667449 -0.004720875 0.003974525 -0.002811255 0.002220856 0.005358020 0.001077063 0.003850589 -0.003706185 0.005814315 -0.007376945 -0.007255088 0.001302009 -0.002449652 0.002038278 -0.009988339 -0.001524032 0.010572809 -0.000523726 0.004229626 -0.008691317 0.004381196 -0.009897172 0.004430559 -0.000239743 0.002230674 -0.007788145 -0.007097606 0.002161156 0.006072972 0.001006222 -0.000021592 0.002430111 0.000513406 -0.006734194 0.000174825 0.001942423 -0.000444406 0.001924027 -0.001756137 -0.004004262 -0.000231552 0.003312286 0.005086880 -0.001854848 0.000855072 0.001244769 -0.002664251 0.004971375 -0.000461325 -0.000074701 0.000471697 -0.010484545 0.004900504 -0.002265685 0.001498072 0.001872685 -0.001481716 0.001254170 0.002289810 -0.000349857 -0.009778226 0.005497505 0.000786153 -0.001375883 -0.001980878 -0.000869776 0.001069557 -0.003795022 0.000249475 -0.001884562 0.003886298 -0.000917519 0.004656515 0.002261265 -0.000767260 0.000015157 -0.000202523 0.002589653 -0.003824473 -0.002871194 0.000701785 -0.001013889 0.000684049 -0.004933311 -0.001029198 0.004937619 -0.000795293 0.001742558 -0.004225656 0.001391584 -0.004972438 0.001967275 -0.000298011 0.000919660 -0.004010183 -0.003572390 0.016095677 0.005388866 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -943.667476797639 -943.667486186655 -0.000009389017 -943.667486056107 0.000000130549 -943.667486236760 -0.000000180653 -943.667486253970 -0.000000017210 -943.667486255542 -0.000000001573 -943.667486255715 -0.000000000173 -943.667486255720 -0.000000000005 -943.667486256 8 9.385591485143e+02 -6.023276218278e+03 2.224512273340e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289633. IVT= 267464 IEndB= 267464 NGot= 939524096 MDV= 97054272 LenX= 97054272 LenY= 96972035 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -13.983554 -9.918236 -9.917637 -9.917131 -9.911937 -9.911109 -9.908746 -9.908104 -9.907448 -9.907148 -9.906960 -9.906711 -9.906614 -9.905852 -9.905261 -9.904354 -9.904292 -9.904174 -9.904041 -9.900811 -9.898785 -9.898276 -9.897792 -9.889655 -0.830280 -0.790008 -0.773497 -0.770969 -0.731116 -0.689693 -0.682157 -0.676471 -0.674585 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9.385591485143D+02 PT6125.800S 2018-02-14T18:01:23.000+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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 N C C C C 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 H H H -0.109525 0.268735 -0.493838 0.201413 0.294798 -0.504464 -0.369075 -0.397158 0.307039 0.280667 -0.246389 -0.257501 -0.645576 -0.633305 -0.404815 -0.419711 -0.430521 -0.414910 -0.224680 -0.236505 -0.238234 -0.237501 -0.247428 -0.248479 0.239620 0.200291 0.255235 0.278157 0.252477 0.228498 0.229749 0.251248 0.193109 0.224088 0.224445 0.193972 0.231251 0.251546 0.253230 0.251078 0.264318 0.229993 0.230610 0.229090 0.230979 0.232267 0.231709 0.00000 -9.91111 -9.90875 -9.90810 -9.90745 -9.90715 -9.90696 -9.90671 -9.90661 -9.90585 -9.90526 -9.90435 -9.90429 -9.90417 -9.90404 -9.90081 -9.89879 -9.89828 -9.89779 -9.88965 -0.83028 -0.79001 -0.77350 -0.77097 -0.73112 -0.68969 -0.68216 -0.67647 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 1.15939 0.83093 0.83021 0.73802 1.12653 0.97903 0.90484 0.33230 0.14348 0.06491 1.17441 0.81373 0.75179 0.47341 0.91341 0.77537 0.88286 -0.12566 0.17105 -0.09983 1.17429 0.81401 0.72457 0.72273 0.85692 0.90071 0.88933 0.12329 0.16829 0.11170 1.17436 0.81382 0.74928 0.47871 0.89768 0.79007 0.90902 -0.11714 0.18303 -0.12822 1.17437 0.81381 0.75199 0.42510 0.89124 0.83263 0.86660 -0.06400 0.06741 -0.06515 1.17437 0.81385 0.74325 0.62115 0.89942 0.81339 0.89411 0.11102 0.25342 0.17466 1.17438 0.81396 0.75115 0.56520 0.92744 0.76469 0.92296 0.15011 0.20510 0.09527 1.17439 0.81401 0.75156 0.55309 0.92490 0.77643 0.90868 0.11828 0.23576 0.14001 1.17438 0.81383 0.75011 0.49338 0.90393 0.90393 0.78526 -0.11999 -0.19109 0.21070 1.17436 0.81377 0.74817 0.51137 0.81503 0.87678 0.90481 0.14241 -0.08326 -0.15295 1.17441 0.81412 0.75329 0.54111 0.92989 0.77013 0.90505 0.13421 0.22919 -0.00144 1.17440 0.81414 0.75256 0.53820 0.91050 0.77531 0.92243 -0.00101 0.23940 0.13396 1.17429 0.81432 0.73271 0.69822 0.93127 0.81697 0.92771 0.22170 0.11548 0.20379 1.17430 0.81432 0.73430 0.68564 0.93521 0.94482 0.79263 0.21747 0.23263 0.09085 1.17439 0.81396 0.75233 0.56300 0.91322 0.92559 0.77050 0.02438 0.22414 0.22826 1.17439 0.81395 0.75149 0.56274 0.80693 0.89596 0.90694 0.22779 0.21881 0.04617 1.17439 0.81397 0.75133 0.56276 0.93480 0.90621 0.76880 0.13370 0.12271 0.24617 1.17439 0.81393 0.75232 0.56960 0.79065 0.87628 0.94161 0.19921 0.08138 0.20659 1.17441 0.81412 0.75467 0.52644 0.92960 0.90625 0.76917 0.09721 0.02646 0.23505 1.17441 0.81413 0.75391 0.52747 0.79915 0.87562 0.93085 0.18736 0.02073 0.15382 1.17441 0.81412 0.75394 0.53175 0.91326 0.92307 0.76847 -0.03153 0.15329 0.23740 1.17441 0.81412 0.75425 0.52923 0.80140 0.89630 0.90806 0.22436 0.17058 -0.03907 1.17442 0.81415 0.75512 0.53715 0.93270 0.90005 0.76794 0.12350 0.01738 0.22466 1.17442 0.81415 0.75451 0.54525 0.79518 0.88566 0.91938 0.18519 0.10881 0.06711 0.51121 0.24503 0.51060 0.28611 0.51434 0.25781 0.51019 0.21024 0.51688 0.24172 0.51637 0.25822 0.51643 0.25762 0.51287 0.23763 0.50871 0.30534 0.51370 0.26686 0.51350 0.26679 0.50920 0.30459 0.51341 0.25704 0.51512 0.22799 0.51553 0.22575 0.51629 0.23333 0.51541 0.21905 0.51614 0.25742 0.51608 0.25647 0.51621 0.25845 0.51584 0.25523 0.51591 0.25488 0.51580 0.25546 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 N C C C C 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 H H H -0.109650 0.269448 -0.485862 0.249385 0.305991 -0.498635 -0.370247 -0.397118 0.275576 0.249506 -0.249958 -0.259890 -0.636460 -0.622177 -0.389768 -0.405169 -0.414854 -0.405957 -0.233389 -0.237450 -0.238177 -0.233647 -0.247081 -0.249656 0.243759 0.203284 0.227850 0.279573 0.241396 0.225405 0.225951 0.249500 0.185953 0.219441 0.219718 0.186210 0.229550 0.256885 0.258725 0.250377 0.265541 0.226438 0.227459 0.225346 0.228931 0.229209 0.228740 0.00000 -2.81431075e-01 1.31575084e-01 -3.45627336e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7153 0.3344 -0.8785 1.1812 -136.6134 -134.3874 -134.1498 -3.1675 1.0323 1.5471 -1.5632 0.6628 0.9004 -3.1675 1.0323 1.5471 -64.4724 -47.7769 -24.9482 -7.6489 -3.7037 -0.8710 13.3805 -34.4438 -13.0794 -17.8390 -6019.7888 -2192.7932 -2467.8106 -1.3774 -23.7452 14.2699 -120.4292 -8.9866 -184.8917 -1403.0161 -1546.3191 -798.0791 -82.2585 -99.8752 13.5452 0 -943.6674863 8.74E-9 1.777E-5 -1.1622232,0.4927735,0.6694497,-2.3549745,0.7674699,1.1502478 C01 [X(C23H23N1)] -0.2814311 0.1315751 -0.3456273 @ 0.000063830 0.000009324 0.000010522 -0.000072826 -0.000001535 -0.000038114 -0.000059221 -0.000001303 0.000012057 0.000006218 -0.000008414 0.000045599 -0.000029323 -0.000020635 -0.000090349 0.000011739 0.000017844 0.000026775 0.000034673 -0.000016641 0.000007901 -0.000008396 -0.000007148 0.000007381 0.000046388 0.000006627 -0.000011231 -0.000014892 -0.000000890 0.000070159 -0.000002819 0.000005835 -0.000014193 -0.000002780 0.000001935 -0.000010848 0.000009772 0.000001626 0.000009322 0.000000146 -0.000001709 0.000007384 -0.000025931 0.000000019 0.000016280 0.000016743 0.000006975 -0.000011863 -0.000011344 -0.000007303 0.000020420 0.000004123 0.000020320 -0.000017281 0.000001625 -0.000003155 0.000001877 0.000009381 0.000003560 -0.000003885 0.000018591 0.000000425 -0.000006217 -0.000007808 0.000008200 0.000007075 -0.000012289 0.000008264 -0.000014257 -0.000011047 -0.000012687 -0.000016057 0.000016301 -0.000008727 -0.000003749 0.000031221 -0.000006176 -0.000009601 0.000003126 -0.000009785 0.000000156 0.000002831 -0.000000286 0.000002631 0.000006267 -0.000000628 -0.000006878 -0.000007022 -0.000006492 0.000003097 -0.000000845 -0.000003364 -0.000001643 -0.000008994 0.000000800 0.000001013 0.000004793 0.000005887 0.000008246 -0.000005523 -0.000003149 -0.000005828 -0.000003667 0.000001183 0.000007135 0.000000694 0.000000448 -0.000003696 -0.000006225 -0.000003831 -0.000001200 -0.000007058 0.000007478 0.000002492 0.000005435 -0.000003622 -0.000005932 -0.000006335 0.000007077 -0.000003612 0.000001738 -0.000002240 0.000002613 0.000001660 0.000008366 -0.000005896 -0.000003128 0.000002342 0.000002843 0.000002359 -0.000003357 0.000004411 0.000001240 0.000003813 -0.000002953 0.000002395 -0.000002173 0.000005839 0.000004183 0.000006903 0.000002055 290.2527999999998 AuxInfo=1/0/N:13,14,23,24,19,21,20,22,12,11,15,17,16,18,8,7,6,3,9,10,4,2,5,1/E:(1,2)(3,4)(5,6,7,8)(11,12,13,14)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,22.3,23.3/rA:47NC3CC3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;;s4s5;s2;s4;s5;s5;s7;s8s11;s1;s1;s9;s10;s9;s10;s15;s16;s17;s18;s19s21;s20s22;s3;s3;s6;s7;s8;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000254048 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C23H23N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 290.2527999999998 0 1 AuxInfo=1/0/N:13,14,23,24,19,21,20,22,12,11,15,17,16,18,8,7,6,3,9,10,4,2,5,1/E:(1,2)(3,4)(5,6,7,8)(11,12,13,14)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,22.3,23.3/rA:47NC3CC3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;;s4s5;s2;s4;s5;s5;s7;s8s11;s1;s1;s9;s10;s9;s10;s15;s16;s17;s18;s19s21;s20s22;s3;s3;s6;s7;s8;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10593.inp" -scrdir="/scratch/" chk=000254048-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 000254048 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 14 12 12 12 12 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 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 2 0 0 0 0 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 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 (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| 0.000167 0.000050 0.072895 0.021299 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.918904e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1916.5373440247 286 668 286 84 84 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 47 47 47 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 0 290.2527999999998 AuxInfo=1/0/N:13,14,23,24,19,21,20,22,12,11,15,17,16,18,8,7,6,3,9,10,4,2,5,1/E:(1,2)(3,4)(5,6,7,8)(11,12,13,14)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,22.3,23.3/rA:47NC3CC3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;;s4s5;s2;s4;s5;s5;s7;s8s11;s1;s1;s9;s10;s9;s10;s15;s16;s17;s18;s19s21;s20s22;s3;s3;s6;s7;s8;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.510331 0.000000 1.483242 1.527683 0.000000 3.794130 1.433192 2.598094 0.000000 4.762572 3.339534 3.340673 2.602846 0.000000 4.453978 2.589459 3.110960 1.485474 1.379866 0.000000 2.872297 1.418098 2.530765 2.456272 4.699394 3.856628 0.000000 4.900667 2.457905 3.883526 1.427911 3.702475 2.476777 2.800277 0.000000 5.890099 4.729031 4.578222 3.917354 1.497864 2.476501 6.113488 4.881693 0.000000 4.618515 3.462873 3.200079 3.180062 1.496524 2.535266 4.698923 4.328746 2.561972 0.000000 4.246459 2.470931 3.846899 2.855333 5.375757 4.336981 1.409995 2.436606 6.760183 5.521083 0.000000 5.098276 2.854836 4.380752 2.478402 4.968875 3.794858 2.441015 1.407554 6.234817 5.370449 1.415309 0.000000 1.476867 3.100034 2.463101 4.143305 5.285057 4.745836 3.394437 5.104585 6.237140 5.519817 4.551045 5.293380 0.000000 1.475542 3.799612 2.456356 5.029834 5.443700 5.461498 4.205427 6.239546 6.423105 5.044391 5.604766 6.492280 2.449245 0.000000 7.021050 5.878718 5.678563 5.075386 2.545074 3.695960 7.233728 5.953969 1.423753 3.030490 7.855741 7.295342 7.513232 7.396830 0.000000 4.851445 4.403997 3.660465 4.407622 2.537876 3.728859 5.622587 5.663104 3.064463 1.423267 6.630368 6.651808 5.832329 4.855189 3.224024 0.000000 6.178637 5.232839 5.056429 4.418147 2.540626 2.992286 6.604148 5.316331 1.424069 3.803359 7.232115 6.673490 6.196616 6.750142 2.441772 4.197775 0.000000 4.923321 3.432849 3.543779 3.223091 2.541392 3.105134 4.355601 4.081143 3.760004 1.422265 4.998540 4.886913 5.988002 5.446388 4.091533 2.441938 5.032229 0.000000 8.183762 7.161897 6.911939 6.317769 3.841781 4.872221 8.536799 7.138045 2.466564 4.415915 9.141813 8.516147 8.550722 8.494122 1.410995 4.419335 2.819550 5.493263 0.000000 5.331014 5.135283 4.324072 5.363495 3.837418 4.934862 6.148544 6.559232 4.430384 2.466960 7.188038 7.374411 6.523922 5.075985 4.371389 1.411540 5.597399 2.822681 5.491386 0.000000 7.473783 6.642390 6.410995 5.803490 3.839675 4.363238 8.010641 6.616017 2.467938 4.978947 8.612182 7.990291 7.420591 7.937525 2.821445 5.173510 1.411179 6.226415 2.442506 6.510473 0.000000 5.399914 4.332942 4.228269 4.441792 3.838385 4.481518 5.018225 5.253969 4.935394 2.464466 5.718898 5.832602 6.666706 5.647939 5.042532 2.819633 6.246672 1.411208 6.384840 2.443536 7.373669 0.000000 8.390470 7.496727 7.233919 6.631813 4.355177 5.148789 8.885225 7.431036 2.857671 5.233946 9.484247 8.829786 8.518302 8.743348 2.451337 5.273159 2.450132 6.426193 1.414796 6.472921 1.414414 7.440350 0.000000 5.590791 5.109018 4.579477 5.383069 4.351854 5.245527 5.883788 6.391832 5.215006 2.855341 6.787894 7.022956 6.915184 5.471881 5.168010 2.449986 6.491081 2.451599 6.393209 1.414866 7.503978 1.414967 7.469533 0.000000 2.098606 2.159343 1.107708 3.127238 3.412961 3.530682 3.018287 4.392223 4.683563 2.775654 4.310164 4.873533 3.387077 2.534728 5.563105 3.043151 5.414673 2.941428 6.854004 3.421594 6.734529 3.334091 7.369665 3.557498 0.000000 2.162663 2.174270 1.117914 2.714965 2.734496 2.682888 3.423401 4.111643 3.737915 2.897339 4.615548 4.891132 2.702837 2.868506 4.904593 3.248806 4.068003 3.670439 6.039354 4.192528 5.382496 4.529094 6.248293 4.754449 1.777412 0.000000 5.213655 3.402413 3.999995 2.173920 2.106797 1.100584 4.555230 2.706559 2.604532 3.489266 4.838730 4.077045 5.235540 6.275037 3.855847 4.611674 2.677914 4.110849 4.807222 5.894689 3.926563 5.510841 4.842854 6.276077 4.554282 3.461623 0.000000 2.477422 2.150349 2.667897 3.432903 5.428225 4.733141 1.095723 3.895087 6.832116 5.252185 2.188029 3.443106 3.126579 3.659633 7.935490 5.964813 7.313656 4.921447 9.241442 6.324164 8.713602 5.354134 9.594047 6.046109 3.050328 3.702760 5.482053 0.000000 5.867592 3.447052 4.767361 2.176314 3.830851 2.637959 3.897396 1.097154 4.770205 4.657945 3.431368 2.170913 5.996864 7.175273 5.751253 6.042183 5.143147 4.477101 6.825239 7.024537 6.321838 5.732948 7.079533 6.899474 5.248020 4.813237 2.510438 4.992015 0.000000 4.867962 3.459048 4.707891 3.951304 6.457282 5.432840 2.177234 3.433730 7.852910 6.524254 1.096038 2.184388 5.135594 6.163876 8.933820 7.590369 8.320585 5.902859 10.229486 8.040780 9.698847 6.473293 10.579987 7.538263 5.118895 5.562171 5.911805 2.527179 4.342062 0.000000 6.155000 3.950590 5.476337 3.466844 5.846001 4.651627 3.438647 2.174870 7.033365 6.295825 2.186241 1.095818 6.275853 7.558627 8.040509 7.623518 7.439148 5.734601 9.214594 8.336781 8.695222 6.653335 9.514034 7.914222 5.952374 5.966080 4.776412 4.358524 2.500220 2.525631 0.000000 2.121285 2.736615 2.687184 3.620584 5.204374 4.399420 2.869878 4.351622 6.211021 5.619391 3.796464 4.447354 1.103375 3.400722 7.551989 6.182090 6.134201 5.981965 8.607966 6.972797 7.395544 6.798836 8.547710 7.257782 3.728722 2.974680 4.767201 2.832580 5.229353 4.386447 5.365559 0.000000 2.173233 3.621488 2.809719 4.407322 5.082792 4.666158 4.233001 5.475801 5.796837 5.475148 5.363633 5.900824 1.120228 2.783610 7.080607 5.664730 5.566866 6.192059 7.987822 6.491442 6.682841 6.959392 7.822404 7.096981 3.733637 2.583044 5.036292 4.127940 6.237338 6.055071 6.886641 1.799698 0.000000 2.122073 4.037021 3.413224 5.161422 6.376915 5.841564 4.046837 6.023977 7.318478 6.537367 5.137896 6.034320 1.104853 2.685137 8.580164 6.763737 7.241978 6.946519 9.599224 7.338309 8.424491 7.510754 9.538042 7.695379 4.207978 3.745025 6.314770 3.535365 6.949390 5.531765 6.959894 1.788239 1.801661 0.000000 2.118821 4.595536 3.407657 5.894234 6.506059 6.431977 4.749684 7.009372 7.472310 6.143146 6.092486 7.108833 2.673848 1.105194 8.475066 5.944632 7.711757 6.491141 9.543823 6.094817 8.873042 6.633081 9.731454 6.440656 3.563375 3.861050 7.193052 4.019141 7.985206 6.500614 8.134983 3.669213 3.103906 2.432892 0.000000 2.179701 4.286491 2.805613 5.316997 5.260069 5.451061 4.963408 6.632267 6.012157 4.947880 6.357559 7.084595 2.799149 1.120349 6.943221 4.549288 6.227934 5.617750 7.919382 4.880748 7.300525 5.892931 8.086805 5.555134 2.906387 2.773438 6.195288 4.581946 7.468630 7.022504 8.168801 3.814383 2.668919 3.135209 1.797725 0.000000 2.121656 3.983256 2.686791 5.218626 5.495765 5.666570 4.343625 6.421468 6.547984 4.803531 5.732777 6.647562 3.401944 1.104701 7.370064 4.513588 7.088191 5.023161 8.530256 4.449184 8.288207 4.969273 8.950430 4.685569 2.292001 3.245768 6.598765 3.771998 7.365206 6.263767 7.709355 4.225909 3.805690 3.674189 1.789856 1.799200 0.000000 7.151297 5.933036 5.760033 5.197499 2.754063 3.986124 7.217522 6.044466 2.180125 2.729917 7.824771 7.309221 7.834600 7.476922 1.095448 2.894471 3.436188 3.537582 2.173818 3.797594 3.916869 4.304194 3.441372 4.423137 5.452153 5.148597 4.354226 7.894619 5.890729 8.867798 8.044387 7.894542 7.526688 8.891566 8.577543 7.116130 7.290123 0.000000 5.067576 4.895165 3.997404 4.861429 2.742861 3.977331 6.200519 6.175457 2.806123 2.179446 7.257772 7.249709 5.856825 4.965836 2.973238 1.095687 3.689456 3.435614 3.944755 2.174696 4.509928 3.915313 4.624839 3.440888 3.585025 3.317128 4.695812 6.526921 6.500094 8.250087 8.236644 6.281005 5.484018 6.778595 6.025119 4.422897 4.796708 2.952355 0.000000 5.579147 4.733319 4.598103 3.997713 2.745886 2.752593 6.048546 4.892073 2.179806 4.095821 6.677723 6.178300 5.390473 6.266873 3.435630 4.588085 1.096046 5.268373 3.915162 5.992953 2.174593 6.528227 3.440857 6.841320 5.161380 3.605193 2.320923 6.735775 4.813579 7.741514 6.959889 5.261511 4.728700 6.413036 7.154331 5.787207 6.747412 4.343293 4.121333 0.000000 5.200478 3.241419 3.816287 2.759023 2.748880 2.874614 4.008587 3.283025 4.036434 2.177731 4.362855 4.052646 6.140805 5.967080 4.479794 3.434685 5.224676 1.094496 5.866165 3.917108 6.453714 2.174420 6.731231 3.441518 3.440267 4.032003 3.781942 4.746136 3.606840 5.262814 4.801284 5.937759 6.427832 7.111081 6.966420 6.243658 5.635027 4.000744 4.341255 5.378182 0.000000 9.078375 8.051182 7.788058 7.216607 4.716490 5.808464 9.405923 7.999833 3.454768 5.069956 9.996796 9.360361 9.532582 9.313378 2.173175 4.952670 3.915462 6.024078 1.095927 5.826189 3.437628 6.757345 2.180157 6.679027 7.621132 6.962715 5.793537 10.100887 7.657578 11.072666 10.030222 9.619135 8.990897 10.575298 10.374391 8.734255 9.260941 2.497218 4.537642 5.011058 6.434084 0.000000 5.858335 6.026022 5.035627 6.338166 4.711211 5.858500 7.028954 7.585021 5.099477 3.455566 8.143663 8.396804 7.030364 5.341684 4.927084 2.174570 6.155468 3.918572 5.863471 1.095907 6.928406 3.438989 6.807917 2.180941 4.144999 4.840940 6.776572 7.100378 8.061287 8.973770 9.380958 7.606750 6.918202 7.764448 6.284340 5.008793 4.688105 4.407225 2.499580 6.580839 5.012995 6.104883 0.000000 7.908290 7.214925 6.979765 6.404910 4.713656 5.040265 8.543070 7.162910 3.456575 5.923800 9.124652 8.501013 7.659264 8.385489 3.917348 6.109657 2.174369 7.181630 3.437626 7.457057 1.096002 8.357111 2.179763 8.485246 7.424205 5.921602 4.464681 9.226944 6.854167 10.190656 9.175446 7.612739 6.831610 8.605220 9.245205 7.704724 8.852614 5.012790 5.385221 2.499480 7.369728 4.346453 7.833971 0.000000 5.975935 4.779629 4.894129 4.911526 4.712893 5.171222 5.197217 5.488766 5.865956 3.452555 5.713222 5.858246 7.270871 6.287017 5.956999 3.915389 7.181185 2.172952 7.294864 3.438631 8.325320 1.095808 8.382122 2.180591 4.021647 5.357499 6.176121 5.507770 5.973491 6.334086 6.568399 7.327092 7.690512 8.059076 7.195825 6.675652 5.546654 5.166060 5.011062 7.432766 2.498260 7.619491 4.348015 9.310585 0.000000 9.403189 8.573708 8.287801 7.700395 5.450903 6.217555 9.961010 8.461356 3.953426 6.301669 10.547770 9.863763 9.476186 9.708989 3.444827 6.260494 3.443896 7.485979 2.183403 7.400141 2.182945 8.460120 1.095755 8.431142 8.429375 7.278968 5.846503 10.666481 8.059319 11.642527 10.516561 9.519435 8.723396 10.471378 10.673718 8.996468 9.935353 4.346471 5.558514 4.346386 7.795408 2.515788 7.646546 2.515096 9.398671 0.000000 6.276176 5.986611 5.423575 6.367124 5.447700 6.319459 6.614336 7.325547 6.280797 3.951186 7.508332 7.842057 7.668283 5.999427 6.145744 3.444067 7.555632 3.444932 7.308578 2.183432 8.529043 2.183212 8.428160 1.095846 4.345337 5.690890 7.359388 6.656996 7.865470 8.161507 8.704863 8.068089 7.906888 8.358630 6.873428 6.134870 5.084409 5.343026 4.346950 7.915851 4.346729 7.497092 2.516845 9.513302 2.515866 9.352428 0.000000 C23H23N 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 0 290.2527999999998 AuxInfo=1/0/N:13,14,23,24,19,21,20,22,12,11,15,17,16,18,8,7,6,3,9,10,4,2,5,1/E:(1,2)(3,4)(5,6,7,8)(11,12,13,14)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,22.3,23.3/rA:47NC3CC3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;;s4s5;s2;s4;s5;s5;s7;s8s11;s1;s1;s9;s10;s9;s10;s15;s16;s17;s18;s19s21;s20s22;s3;s3;s6;s7;s8;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3025261 0.1664961 0.1508578 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= 18145 NPrTT= 92379 LenC2= 16062 LenP2D= 50298. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 5.38D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 276 277 277 277 277 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -943.336886076938 -943.458874048591 -0.121987971654 -943.646259205458 -0.187385156866 -943.647414285782 -0.001155080324 -943.666292483098 -0.018878197316 -943.667276230746 -0.000983747648 -943.667311507613 -0.000035276867 -943.667322789778 -0.000011282165 -943.667504091575 -0.000181301797 -943.667503941302 0.000000150273 -943.667504478770 -0.000000537468 -943.667504709460 -0.000000230690 -943.667504731018 -0.000000021558 -943.667504732019 -0.000000001001 -943.667504732147 -0.000000000128 -943.667504732170 -0.000000000024 -943.667504732 16 9.385591175271e+02 -6.023276228319e+03 2.224512262035e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=854290109. IVT= 267940 IEndB= 267940 NGot= 939524096 MDV= 97053796 LenX= 97053796 LenY= 96971559 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= 41041 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523336 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=854035944. 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.70D-14 1.00D-09 XBig12= 7.84D+02 1.85D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.70D-14 1.00D-09 XBig12= 1.21D+02 2.05D+00. 141 vectors produced by pass 2 Test12= 1.70D-14 1.00D-09 XBig12= 5.56D-01 4.68D-02. 141 vectors produced by pass 3 Test12= 1.70D-14 1.00D-09 XBig12= 2.72D-04 9.78D-04. 85 vectors produced by pass 4 Test12= 1.70D-14 1.00D-09 XBig12= 3.80D-08 1.89D-05. 5 vectors produced by pass 5 Test12= 1.70D-14 1.00D-09 XBig12= 4.26D-12 1.03D-07. 3 vectors produced by pass 6 Test12= 1.70D-14 1.00D-09 XBig12= 2.16D-15 2.93D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 657 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 265.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 332.286 -7.786 255.876 -38.281 3.479 207.107 605.642 -31.002 502.294 -97.493 12.191 387.016 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6478.800S 2018-02-14T18:28:35.000+01:00 -13.98356 -9.91823 -9.91765 -9.91712 -9.91194 -9.91110 -9.90875 -9.90811 -9.90744 -9.90714 -9.90697 -9.90671 -9.90661 -9.90586 -9.90525 -9.90436 -9.90429 -9.90417 -9.90404 -9.90081 -9.89879 -9.89828 -9.89780 -9.88965 -0.83028 -0.79001 -0.77349 -0.77098 -0.73112 -0.68969 -0.68216 -0.67647 -0.67459 -0.67118 -0.63891 -0.62874 -0.61645 -0.57375 -0.54977 -0.54667 -0.54312 -0.53770 -0.52391 -0.50767 -0.48917 -0.46915 -0.45444 -0.43784 -0.42296 -0.41722 -0.41201 -0.40818 -0.40234 -0.39961 -0.39508 -0.38879 -0.38283 -0.37520 -0.37297 -0.37278 -0.36535 -0.34801 -0.34472 -0.34131 -0.33158 -0.32878 -0.32514 -0.31947 -0.31475 -0.31387 -0.30545 -0.30337 -0.29972 -0.29408 -0.28766 -0.28446 -0.26304 -0.23178 -0.22809 -0.22576 -0.22334 -0.21177 -0.18517 -0.15509 -0.07636 -0.04545 -0.04247 -0.03343 -0.02783 -0.02154 0.02156 0.07696 0.09243 0.09506 0.09743 0.09930 0.10607 0.10909 0.11640 0.11992 0.12733 0.12891 0.13203 0.13655 0.13785 0.13974 0.14051 0.14832 0.14911 0.15254 0.15525 0.15759 0.16202 0.16933 0.17416 0.17900 0.18140 0.18877 0.19611 0.20106 0.20636 0.21198 0.21503 0.21728 0.22571 0.22609 0.23005 0.23477 0.23859 0.24220 0.25730 0.26014 0.26211 0.26960 0.27874 0.28204 0.28673 0.29404 0.29507 0.29936 0.30647 0.30915 0.31543 0.32016 0.32543 0.33123 0.33688 0.33970 0.34121 0.34816 0.35770 0.35834 0.36256 0.36412 0.36941 0.37147 0.37606 0.37999 0.38310 0.38581 0.38916 0.39473 0.39933 0.40074 0.40306 0.41029 0.41327 0.41784 0.42397 0.42798 0.42922 0.43340 0.43528 0.44273 0.44592 0.45404 0.46137 0.47152 0.48031 0.48816 0.49978 0.50456 0.51236 0.51903 0.52438 0.54028 0.55950 0.56195 0.57673 0.58266 0.58708 0.59456 0.59951 0.61353 0.62054 0.62652 0.63473 0.63564 0.64282 0.64430 0.65476 0.66469 0.66735 0.67743 0.68552 0.69279 0.71521 0.72748 0.75609 0.75958 0.79021 0.80253 0.81271 0.84783 0.85101 0.87920 0.89262 0.90217 0.91621 0.92255 0.92978 0.94039 0.94516 0.95577 0.96639 0.96978 0.98415 0.99454 1.00949 1.01222 1.02257 1.02978 1.05113 1.05829 1.06183 1.08057 1.11254 1.11807 1.13163 1.14209 1.14842 1.14891 1.15834 1.16741 1.18246 1.18826 1.20684 1.22268 1.23669 1.27345 1.28536 1.31011 1.31609 1.33025 1.35363 1.38685 1.40867 1.41530 1.49730 1.50781 1.51837 1.53817 22.29070 22.40809 22.42768 22.52562 22.54720 22.55424 22.56224 22.57238 22.59209 22.59785 22.60495 22.62467 22.66655 22.67002 22.67915 22.68727 22.69316 22.71312 22.73203 22.76191 22.78050 22.78190 22.79888 31.54682 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 N C C C C 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 H H H -0.109785 0.269377 -0.485702 0.249425 0.306109 -0.498825 -0.370304 -0.397109 0.275603 0.249446 -0.250031 -0.259915 -0.636498 -0.622049 -0.389779 -0.405187 -0.414904 -0.405886 -0.233324 -0.237416 -0.238180 -0.233692 -0.247126 -0.249640 0.243777 0.203314 0.227937 0.279572 0.241405 0.225441 0.225970 0.249514 0.185949 0.219448 0.219698 0.186209 0.229526 0.256878 0.258777 0.250353 0.265522 0.226417 0.227461 0.225347 0.228935 0.229216 0.228728 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 N C C C C C C C C C C C C C C C C C C C C C C C -0.109785 0.269377 -0.038611 0.249425 0.306109 -0.270888 -0.090732 -0.155704 0.275603 0.249446 -0.024590 -0.033945 0.018413 0.013384 -0.132901 -0.146410 -0.164551 -0.140365 -0.006908 -0.009955 -0.012833 -0.004757 -0.017910 -0.020912 0.00000 -2.95863205e-01 2.21942331e-01 2.81097323e-01 3.32286187e+02 -7.78580503e+00 2.55875525e+02 -3.82807762e+01 3.47869211e+00 2.07106806e+02 -6.6799 -0.0003 0.0002 0.0006 1.7675 11.2458 23.8894 40.6791 41.6998 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.6605 40.6376 41.5724 53.3688 62.8566 68.0909 74.4695 81.2860 108.3676 133.8118 162.4447 212.5875 220.1822 230.5932 240.2179 253.4446 266.1959 289.2118 308.1764 331.7615 363.5971 393.8547 406.3151 410.7596 431.9931 446.7979 467.6039 495.4171 525.1615 552.0368 589.6491 607.6039 611.2673 616.0412 636.9161 655.7768 702.7195 704.3537 707.3331 734.6534 764.5384 772.1021 782.5055 792.2678 818.0510 848.3106 853.7936 859.7609 870.5885 886.6717 919.1278 930.1103 941.9929 959.6282 978.4600 980.5410 984.2740 988.2192 989.2632 995.1094 997.0838 1002.8655 1025.5753 1029.5229 1030.6516 1037.0052 1041.6549 1083.1762 1083.9054 1090.2649 1099.5178 1135.6431 1142.5368 1169.7579 1170.3582 1172.3257 1172.6187 1191.7265 1193.5627 1199.5593 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