Gaussian 09 GINC-KIMIK2027 CBGUSER 000248131 EM64L-G09RevD.01 27-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 370.20849999999973 0 1 AuxInfo=1/0/N:27,28,26,24,25,23,20,19,12,16,22,13,21,14,15,17,18,11,9,8,10,5,3,4,6,7,1,2/E:(1,2)(4,5)(16,17)(23,24)(25,26)(27,28)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,22.1,23.1,24.1,25.1,26.1/rA:49OOO1O1O1O1O1NNNCCC3C3C3C3C3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s6s7;s8;s11;s12;s13;s9s14;s9s13;s1s3s11;s2s4s11;s14;s15;s10s19;s5s8;s20s21;s1;s2;s22;s24;s25;s12;s12;s16;s8;s9;s19;s20;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10966.inp" -scrdir="/scratch/" chk=000248131.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 000248131 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 16 16 16 16 16 16 16 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 2 2 2 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 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 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 R50 1 1 2 2 3 4 5 6 7 8 8 8 9 9 9 10 11 11 11 12 12 12 13 13 14 14 15 16 19 19 20 20 21 22 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 17 24 18 25 17 18 22 10 10 11 22 32 15 16 33 21 12 17 18 13 29 30 14 16 15 19 20 31 21 34 23 35 23 26 36 27 37 38 28 39 40 41 42 43 44 45 46 47 48 49 1.3634 1.4728 1.3593 1.4711 1.2055 1.2057 1.2177 1.2238 1.2212 1.4713 1.4045 1.0266 1.3946 1.4154 1.0025 1.47 1.5455 1.5514 1.5633 1.4812 1.1229 1.1168 1.4492 1.385 1.4434 1.3987 1.4138 1.0812 1.3956 1.101 1.3778 1.0859 1.4259 1.5025 1.0963 1.5108 1.1052 1.1049 1.5117 1.1059 1.104 1.0978 1.103 1.1001 1.0975 1.1017 1.0983 1.0968 1.1004 1.0994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A82 A83 A84 A85 A86 17 18 11 11 22 15 15 16 6 6 7 8 8 8 12 12 17 11 11 11 13 13 29 12 12 14 13 13 15 9 9 14 9 9 13 1 1 3 2 2 4 14 14 21 15 15 23 10 10 19 5 5 8 20 20 21 1 1 1 27 27 37 2 2 2 28 28 39 22 22 22 41 41 42 24 24 24 44 44 45 25 25 25 47 47 48 1 2 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 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 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 24 25 22 32 32 16 33 33 7 21 21 12 17 18 17 18 18 13 29 30 29 30 30 14 16 16 15 19 19 14 20 20 13 31 31 3 11 11 4 11 11 21 34 34 23 35 35 19 23 23 8 26 26 21 36 36 27 37 38 37 38 38 28 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 117.8915 118.0679 124.5971 115.0449 120.1247 108.524 126.1922 125.2704 124.1589 117.7312 118.1096 114.5117 110.9553 106.6034 107.9367 110.8227 105.671 114.2784 108.1465 108.5233 109.8762 110.6406 104.9276 127.0236 125.4667 107.465 106.7195 134.0893 119.1847 107.7854 130.0258 122.1886 109.504 121.9439 128.549 123.4334 110.9073 125.659 124.1021 109.9033 125.9924 117.9957 121.1883 120.8143 117.4444 120.929 121.6261 119.4415 118.09 122.4683 122.441 123.9024 113.6552 120.7149 120.9974 118.2876 109.6191 100.2158 108.1794 113.744 113.039 111.149 109.5602 100.2039 108.3919 113.5779 113.1372 111.082 112.9485 109.8524 112.0796 107.2457 107.7714 106.6335 111.4419 111.4264 111.9215 107.1104 107.6908 106.9905 111.5285 111.5124 111.5995 107.4535 107.586 106.9143 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D113 D114 D115 24 24 17 17 17 25 25 18 18 18 22 22 22 32 32 32 11 11 32 32 16 16 33 33 15 15 33 33 6 6 7 7 8 8 8 17 17 17 18 18 18 8 8 12 12 18 18 8 8 12 12 17 17 11 11 29 29 30 30 12 12 16 16 12 12 14 14 13 13 19 19 13 13 15 15 9 9 14 14 14 14 34 34 15 15 35 35 10 10 19 19 5 5 5 8 8 8 1 1 1 37 37 37 38 38 38 2 2 2 39 39 39 40 40 40 1 1 1 1 1 2 2 2 2 2 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 17 17 24 24 24 18 18 25 25 25 11 11 11 11 11 11 22 22 22 22 15 15 15 15 16 16 16 16 21 21 21 21 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 18 18 18 18 18 18 13 13 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 3 11 27 37 38 4 11 28 39 40 12 17 18 12 17 18 5 26 5 26 14 20 14 20 13 31 13 31 19 23 19 23 13 29 30 13 29 30 13 29 30 1 3 1 3 1 3 2 4 2 4 2 4 14 16 14 16 14 16 15 19 15 19 9 31 9 31 9 20 9 20 21 34 21 34 23 35 23 35 10 23 10 23 21 36 21 36 20 36 20 36 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 49 -2.1869 178.0091 -76.4085 163.6846 47.2583 -2.1512 178.3526 -77.1489 163.1637 46.7398 40.2772 162.7613 -82.6551 -145.2896 -22.8055 91.7781 -3.9023 176.52 -178.0704 2.3519 -0.206 179.6286 -178.9276 0.9071 0.4256 -178.9837 179.1619 -0.2474 -177.2645 2.8923 2.5559 -177.2873 57.8539 -64.8524 -178.1622 -66.2532 171.0405 57.7307 178.4783 55.772 -57.5377 3.3586 -176.4402 129.5812 -50.2175 -111.8069 68.3944 133.598 -45.8863 8.3873 -171.0971 -108.286 72.2297 89.3774 -93.3623 -148.8615 28.3988 -33.4648 143.7956 177.9925 -1.034 0.3314 -178.6951 -178.1727 1.1864 -0.4654 178.8936 -0.0745 -179.9249 179.1246 -0.7258 179.5247 -0.9458 0.5927 -179.8778 -179.3958 0.3621 0.4181 -179.8239 179.9597 -0.2042 0.4284 -179.7356 -0.0086 179.9066 -179.7648 0.1504 179.7392 -0.1783 -0.099 179.9836 -122.2151 -2.5341 115.8173 57.3555 177.0364 -64.6121 -169.8411 70.5762 -49.1792 -58.5873 -178.17 62.0746 69.3934 -50.1893 -169.9446 -168.9391 70.9245 -48.5738 -57.8273 -177.9637 62.5379 70.0001 -50.1363 -169.6347 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 261 294 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 49 49 49 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= 22155 NPrTT= 114177 LenC2= 18801 LenP2D= 57396. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 3.53D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 261 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00037 0.00293 0.00439 0.00567 0.00608 0.00640 0.00713 0.00736 0.00798 0.01023 0.01127 0.01200 0.01465 0.01612 0.01627 0.01781 0.01840 0.01903 0.01971 0.02057 0.02081 0.02135 0.02172 0.02190 0.02225 0.02389 0.02991 0.03903 0.04015 0.04173 0.04409 0.04962 0.05124 0.05142 0.05516 0.05529 0.05595 0.05631 0.05680 0.05875 0.05931 0.06060 0.06656 0.07442 0.07634 0.08976 0.09712 0.10388 0.11571 0.11658 0.13352 0.13723 0.13749 0.15532 0.15750 0.15860 0.15935 0.15988 0.15995 0.15998 0.16000 0.16004 0.16006 0.16014 0.16022 0.16054 0.16180 0.16343 0.17280 0.18158 0.21151 0.21848 0.22395 0.22635 0.22733 0.23087 0.23599 0.24450 0.24540 0.24795 0.24957 0.25015 0.25095 0.25178 0.25326 0.25334 0.25496 0.25974 0.26297 0.27307 0.28366 0.29184 0.31130 0.31280 0.31532 0.31744 0.31891 0.32955 0.33028 0.33083 0.33231 0.33298 0.33419 0.33507 0.33555 0.33662 0.33736 0.33769 0.33869 0.33946 0.33967 0.34041 0.34101 0.34284 0.34601 0.35260 0.35377 0.35738 0.36067 0.36201 0.36568 0.38468 0.40512 0.41289 0.41968 0.43306 0.43812 0.44285 0.45094 0.45696 0.47253 0.47380 0.48855 0.51617 0.52261 0.53838 0.72496 0.89302 0.95499 1.00110 1.02087 RFO step: Lambda=-1.39327099D-08. 1 2 0.00060225 0.00000012 0.00000007 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 R50 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 A82 A83 A84 A85 A86 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 D113 D114 D115 2.61731 2.85376 2.60477 2.83721 2.36222 2.36016 2.40425 2.44440 2.45241 2.76619 2.60905 1.93177 2.62879 2.65645 1.92381 2.78633 2.98467 2.93199 2.97010 2.84531 2.07891 2.08512 2.75387 2.63221 2.73429 2.66976 2.67349 2.05712 2.66298 2.06515 2.65023 2.06900 2.69485 2.87918 2.06453 2.88829 2.08108 2.08582 2.89130 2.08089 2.08601 2.08563 2.08218 2.08834 2.08929 2.08295 2.08527 2.08971 2.08376 2.08466 2.03742 2.03168 2.13034 2.03168 2.11280 1.90820 2.19011 2.18483 2.15126 2.06605 2.06575 1.98101 1.92214 1.89239 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0.00019 0.00018 0.00018 0.00020 0.00019 0.00019 0.00019 0.00019 0.00018 -0.00034 -0.00032 -0.00033 -0.00031 -0.00029 -0.00027 0.00031 0.00044 0.00029 0.00041 0.00024 0.00037 0.00007 0.00004 0.00008 0.00005 0.00008 0.00005 0.00012 0.00007 0.00014 0.00009 -0.00012 -0.00003 -0.00014 -0.00005 -0.00009 -0.00007 -0.00005 -0.00003 0.00008 0.00010 0.00002 0.00004 0.00005 -0.00001 0.00002 -0.00003 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00002 0.00005 0.00003 -0.00002 0.00001 -0.00001 0.00001 0.00077 0.00081 0.00088 0.00083 0.00088 0.00094 0.00008 0.00007 0.00008 0.00009 0.00007 0.00009 0.00008 0.00006 0.00008 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00003 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00005 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00005 -0.00006 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 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0.00001 0.00009 0.00003 -0.00003 0.00002 -0.00004 0.00000 0.00020 0.00019 0.00022 0.00021 -0.00006 -0.00009 -0.00010 0.00005 0.00001 0.00001 0.00001 -0.00002 -0.00003 -0.00001 -0.00011 -0.00012 -0.00023 -0.00006 -0.00017 0.00008 0.00000 0.00007 0.00000 0.00009 0.00001 0.00010 0.00009 0.00012 0.00010 0.00014 0.00013 0.00006 -0.00003 0.00008 -0.00002 -0.00002 -0.00007 -0.00003 -0.00008 -0.00009 -0.00004 -0.00002 0.00004 0.00004 0.00000 -0.00006 -0.00011 0.00008 0.00005 0.00001 -0.00002 0.00003 0.00004 0.00007 0.00008 -0.00003 -0.00002 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00037 -0.00044 -0.00050 -0.00042 -0.00050 -0.00056 -0.00011 -0.00010 -0.00011 -0.00010 -0.00008 -0.00009 -0.00012 -0.00011 -0.00012 0.00003 0.00002 0.00003 0.00003 0.00003 0.00004 0.00001 0.00001 0.00002 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00003 -0.00001 -0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00002 -0.00005 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 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-0.00008 -0.00007 -0.00016 -0.00025 -0.00027 0.00000 -0.00009 -0.00011 0.00011 0.00011 -0.00005 -0.00005 0.00009 0.00000 0.00009 0.00001 0.00005 0.00002 0.00005 0.00001 0.00017 0.00017 0.00014 0.00013 0.00013 0.00009 0.00008 0.00025 0.00021 0.00019 0.00020 0.00017 0.00015 -0.00035 -0.00043 -0.00045 -0.00053 -0.00035 -0.00043 0.00039 0.00044 0.00036 0.00041 0.00033 0.00037 0.00018 0.00013 0.00020 0.00016 0.00023 0.00018 0.00018 0.00003 0.00022 0.00007 -0.00013 -0.00009 -0.00017 -0.00013 -0.00019 -0.00011 -0.00007 0.00001 0.00012 0.00009 -0.00004 -0.00007 0.00012 0.00005 0.00002 -0.00005 0.00003 0.00004 0.00006 0.00006 -0.00003 -0.00004 0.00005 0.00004 0.00000 0.00002 0.00000 0.00001 0.00041 0.00037 0.00038 0.00041 0.00038 0.00039 -0.00003 -0.00003 -0.00003 -0.00001 -0.00001 -0.00001 -0.00004 -0.00004 -0.00004 0.00003 0.00002 0.00002 0.00005 0.00005 0.00005 0.00002 0.00002 0.00002 2.61732 2.85375 2.60478 2.83722 2.36223 2.36016 2.40425 2.44443 2.45240 2.76618 2.60902 1.93178 2.62880 2.65645 1.92382 2.78636 2.98470 2.93194 2.97011 2.84531 2.07891 2.08511 2.75386 2.63222 2.73429 2.66977 2.67349 2.05712 2.66299 2.06514 2.65023 2.06901 2.69485 2.87918 2.06453 2.88831 2.08107 2.08582 2.89131 2.08089 2.08601 2.08563 2.08220 2.08834 2.08929 2.08295 2.08527 2.08971 2.08376 2.08467 2.03742 2.03167 2.13029 2.03173 2.11283 1.90821 2.19010 2.18483 2.15124 2.06605 2.06578 1.98097 1.92208 1.89242 1.89628 1.93658 1.82958 1.99368 1.86130 1.86293 1.90469 1.95313 1.88293 2.25660 2.17303 1.85354 1.87643 2.33407 2.07263 1.86703 2.27533 2.14082 1.91955 2.12150 2.24202 2.16788 1.96321 2.15200 2.18156 1.94457 2.15613 2.05663 2.13891 2.08759 2.05849 2.12142 2.10325 2.06583 2.06505 2.15218 2.13123 2.13803 2.01376 2.08517 2.12357 2.07443 1.93179 1.79380 1.88624 1.96409 1.95927 1.92034 1.92678 1.80119 1.88869 1.96130 1.95270 1.92619 1.97501 1.90722 1.90056 1.90814 1.89373 1.87663 1.90298 1.93625 1.94229 1.88555 1.89004 1.90528 1.91131 1.93551 1.93504 1.88792 1.89200 1.90093 -0.00197 -3.12931 -1.41549 2.76676 0.73658 -0.03359 3.06317 -1.46283 2.72092 0.67951 1.07864 -3.07429 -1.08172 -2.20009 -0.06984 1.92274 -0.07951 3.04255 -3.07768 0.04438 0.00506 -3.13589 -3.12687 0.01537 -0.00479 3.12219 3.12717 -0.02903 3.01144 -0.14622 -0.14618 2.97935 0.73744 -1.36812 2.90573 -1.40709 2.77053 0.76121 2.87354 0.76797 -1.24136 0.03921 -3.08827 2.21885 -0.90863 -1.99307 1.16263 2.61684 -0.56881 0.43012 -2.75554 -1.61372 1.48380 1.31133 -1.83718 -2.89060 0.24408 -0.80792 2.32676 3.13636 -0.01703 0.00070 3.13050 -3.13361 0.02389 0.00242 -3.12327 -0.00353 3.13748 -3.13541 0.00561 -3.11049 0.04255 0.01828 -3.11187 3.12496 -0.01018 -0.01590 3.13214 3.09158 -0.03310 -0.06111 3.09740 0.00201 -3.13226 3.13722 0.00295 -3.10163 0.03285 0.02305 -3.12566 -2.83173 -0.70119 1.34403 0.32948 2.46001 -1.77794 -3.05848 1.15024 -0.97479 -1.06240 -3.13686 1.02129 1.11543 -0.95903 -3.08407 -3.04555 1.15545 -0.95860 -1.04513 -3.12732 1.04182 1.13317 -0.94902 -3.06306 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000005 0.002780 0.000602 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.703924e-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 R50 1 1 2 2 3 4 5 6 7 8 8 8 9 9 9 10 11 11 11 12 12 12 13 13 14 14 15 16 19 19 20 20 21 22 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 17 24 18 25 17 18 22 10 10 11 22 32 15 16 33 21 12 17 18 13 29 30 14 16 15 19 20 31 21 34 23 35 23 26 36 27 37 38 28 39 40 41 42 43 44 45 46 47 48 49 1.385 1.5101 1.3784 1.5014 1.25 1.2489 1.2723 1.2935 1.2978 1.4638 1.3806 1.0223 1.3911 1.4057 1.018 1.4745 1.5794 1.5515 1.5717 1.5057 1.1001 1.1034 1.4573 1.3929 1.4469 1.4128 1.4148 1.0886 1.4092 1.0928 1.4024 1.0949 1.4261 1.5236 1.0925 1.5284 1.1013 1.1038 1.53 1.1012 1.1039 1.1037 1.1018 1.1051 1.1056 1.1022 1.1035 1.1058 1.1027 1.1032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A82 A83 A84 A85 A86 17 18 11 11 22 15 15 16 6 6 7 8 8 8 12 12 17 11 11 11 13 13 29 12 12 14 13 13 15 9 9 14 9 9 13 1 1 3 2 2 4 14 14 21 15 15 23 10 10 19 5 5 8 20 20 21 1 1 1 27 27 37 2 2 2 28 28 39 22 22 22 41 41 42 24 24 24 44 44 45 25 25 25 47 47 48 1 2 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 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 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 24 25 22 32 32 16 33 33 7 21 21 12 17 18 17 18 18 13 29 30 29 30 30 14 16 16 15 19 19 14 20 20 13 31 31 3 11 11 4 11 11 21 34 34 23 35 35 19 23 23 8 26 26 21 36 36 27 37 38 37 38 38 28 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 116.7355 116.4066 122.0595 116.4069 121.0547 109.3319 125.484 125.1816 123.258 118.3762 118.359 113.5036 110.1308 108.4261 108.6491 110.9525 104.8271 114.2315 106.6437 106.7384 109.1286 111.9073 107.8835 129.2952 124.5042 106.1997 107.5114 133.7329 118.7527 106.9733 130.3663 122.6603 109.9828 121.5529 128.458 124.2083 112.4863 123.3 124.9952 111.4129 123.5391 117.8362 122.5504 119.6102 117.9429 121.5485 120.5076 118.3637 118.3186 123.3109 122.1127 122.5005 115.3769 119.4713 121.6714 118.8561 110.6829 102.7761 108.0728 112.5348 112.259 110.0274 110.3963 103.1989 108.2135 112.375 111.8816 110.3632 113.1611 109.2768 108.8922 109.3283 108.5022 107.5231 109.0326 110.9393 111.2847 108.034 108.2916 109.1645 109.5101 110.8961 110.8699 108.1696 108.4036 108.9154 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D112 D113 D114 24 24 17 17 17 25 25 18 18 18 22 22 22 32 32 32 11 11 32 32 16 16 33 33 15 15 33 33 6 6 7 7 8 8 8 17 17 17 18 18 18 8 8 12 12 18 18 8 8 12 12 17 17 11 11 29 29 30 30 12 12 16 16 12 12 14 14 13 13 19 19 13 13 15 15 9 9 14 14 14 14 34 34 15 15 35 35 10 10 19 19 5 5 5 8 8 8 1 1 1 37 37 37 38 38 38 2 2 2 39 39 39 40 40 1 1 1 1 1 2 2 2 2 2 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 17 17 24 24 24 18 18 25 25 25 11 11 11 11 11 11 22 22 22 22 15 15 15 15 16 16 16 16 21 21 21 21 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 18 18 18 18 18 18 13 13 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 3 11 27 37 38 4 11 28 39 40 12 17 18 12 17 18 5 26 5 26 14 20 14 20 13 31 13 31 19 23 19 23 13 29 30 13 29 30 13 29 30 1 3 1 3 1 3 2 4 2 4 2 4 14 16 14 16 14 16 15 19 15 19 9 31 9 31 9 20 9 20 21 34 21 34 23 35 23 35 10 23 10 23 21 36 21 36 20 36 20 36 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 -0.1127 -179.2909 -81.095 158.5303 42.2102 -1.9256 175.503 -83.8099 155.9017 38.9376 61.8106 -176.1298 -61.9624 -126.0558 -3.9963 110.1711 -4.5624 174.319 -176.3355 2.5458 0.2849 -179.6734 -179.1616 0.8801 -0.2774 178.8874 179.1712 -1.6641 172.5326 -8.3872 -8.3839 170.6963 42.245 -78.3929 166.482 -80.6341 158.7279 43.6028 164.63 43.992 -71.1331 2.2666 -176.9202 127.1567 -52.0302 -114.1743 66.6388 149.9115 -32.6158 24.6231 -157.9041 -92.4785 84.9942 75.1235 -105.2699 -165.631 13.9757 -46.3032 133.3034 179.6897 -0.9776 0.0272 179.36 -179.5347 1.3742 0.1483 -178.9428 -0.1916 179.7707 -179.6417 0.3206 -178.2244 2.4327 1.0497 -178.2931 179.0401 -0.5859 -0.9126 179.4615 177.1325 -1.8985 -3.5046 177.4643 0.1167 -179.4628 179.7467 0.1672 -177.7105 1.8809 1.321 -179.0876 -162.2696 -40.1968 76.9857 18.8539 140.9267 -101.8909 -175.2365 65.9056 -55.8501 -60.8705 -179.7285 58.5159 63.9119 -54.946 -176.7017 -174.4986 66.2009 -54.9247 -59.8845 -179.185 59.6894 64.9249 -54.3756 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 370.20849999999973 AuxInfo=1/0/N:27,28,26,24,25,23,20,19,12,16,22,13,21,14,15,17,18,11,9,8,10,5,3,4,6,7,1,2/E:(1,2)(4,5)(16,17)(23,24)(25,26)(27,28)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,22.1,23.1,24.1,25.1,26.1/rA:49OOO1O1O1O1O1NNNCCC3C3C3C3C3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s6s7;s8;s11;s12;s13;s9s14;s9s13;s1s3s11;s2s4s11;s14;s15;s10s19;s5s8;s20s21;s1;s2;s22;s24;s25;s12;s12;s16;s8;s9;s19;s20;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.464585 0.000000 2.263487 3.528237 0.000000 3.629155 2.267038 3.699286 0.000000 4.775168 3.783735 5.300331 4.079319 0.000000 6.656656 8.574721 5.667426 9.310512 9.355292 0.000000 5.524026 6.836896 3.993238 7.640891 8.329201 2.160403 0.000000 2.567316 3.477424 3.642019 2.876363 2.300033 8.221244 7.101708 0.000000 5.189251 6.290547 5.448374 7.019191 4.423178 6.290183 6.245044 4.552463 0.000000 5.678031 7.354861 4.513282 8.139343 8.295232 1.223784 1.221222 7.160851 5.601545 0.000000 2.403247 2.395569 2.457829 2.472524 2.899905 7.376901 6.006610 1.471287 4.593323 6.231603 0.000000 3.534235 2.588517 2.955042 3.712540 2.844328 6.869672 5.605156 2.537736 3.719594 5.723211 1.545519 0.000000 3.742888 4.068615 3.499509 4.973660 3.306394 6.111281 5.283933 3.055598 2.287102 5.086573 2.542672 1.481219 0.000000 3.943333 5.046087 3.466517 5.914862 4.730529 4.703697 4.131284 4.123288 2.293070 3.745072 3.496264 2.622801 1.449156 0.000000 4.872114 6.315175 4.809643 7.094086 5.250817 4.896024 4.942993 4.903967 1.394606 4.227275 4.625004 3.764899 2.321007 1.443428 0.000000 4.579794 5.029000 4.793307 5.799890 3.072871 6.899447 6.402909 3.429711 1.415430 6.011993 3.460064 2.548151 1.385038 2.285424 2.280928 0.000000 1.363416 3.322949 1.205526 3.087884 4.364385 6.354076 4.932253 2.490862 4.956665 5.238380 1.551449 2.504496 3.053835 3.367281 4.581982 4.172593 0.000000 3.371232 1.359333 3.050086 1.205737 3.434217 8.468253 6.830503 2.433770 6.046518 7.276148 1.563345 2.559388 3.904936 4.880770 6.096019 4.812791 2.482203 0.000000 4.047860 5.304635 3.017524 6.184273 5.832254 3.564910 2.735365 4.900884 3.606615 2.474964 3.999172 3.319105 2.622438 1.398735 2.451317 3.669245 3.388067 5.199143 0.000000 5.720556 7.543908 5.602386 8.292643 6.653772 4.094638 4.743563 6.164551 2.545593 3.757614 5.854526 5.061506 3.675537 2.501337 1.413837 3.668995 5.548453 7.321932 2.878796 0.000000 4.997444 6.683939 4.123732 7.495786 7.079388 2.309301 2.311720 6.120183 4.132197 1.470029 5.329847 4.689256 3.813614 2.395143 2.757852 4.606740 4.568253 6.556721 1.395580 2.436854 0.000000 3.929061 4.007508 4.915361 3.673632 1.217658 9.165399 8.167434 1.404509 4.527290 8.129337 2.546367 3.049815 3.429860 4.716262 5.246335 3.304205 3.822081 3.242247 5.745092 6.589386 6.951614 0.000000 5.756659 7.682316 5.301859 8.449588 7.436553 2.717124 3.581976 6.668768 3.731559 2.483535 6.127628 5.413733 4.232229 2.817788 2.385974 4.616242 5.523195 7.499686 2.473299 1.377800 1.425860 7.319986 0.000000 1.472845 5.637199 2.733012 4.741252 6.236921 6.214693 5.198594 4.028150 6.060848 5.382783 3.789135 4.785638 4.838327 4.646403 5.488652 5.710011 2.430422 4.610358 4.386399 6.025986 5.009267 5.369736 5.797405 0.000000 5.662723 1.471059 4.643404 2.744256 4.881657 9.726387 7.850129 4.732477 7.726059 8.503093 3.786272 4.039190 5.517262 6.465719 7.753996 6.443833 4.577037 2.427663 6.617922 8.962915 7.968538 5.157804 9.038301 6.729906 0.000000 4.602885 5.378033 6.055296 4.598530 2.404398 10.137551 9.300602 2.433835 5.266596 9.178418 3.843121 4.498534 4.658891 5.816355 6.111026 4.273843 4.880067 4.469263 6.882057 7.360775 7.974083 1.502496 8.189356 5.908974 6.412719 0.000000 2.438438 5.781263 3.146422 4.593823 7.026706 7.092218 5.804557 4.778799 7.435019 6.248219 4.418540 5.590176 5.957790 5.868827 6.860597 6.940775 3.086221 4.757865 5.460482 7.418499 6.120980 6.159762 7.072191 1.510780 6.601928 6.696752 0.000000 5.806222 2.436876 4.504694 3.170513 6.131763 9.551815 7.524049 5.522756 8.539332 8.350832 4.425675 4.834079 6.258607 6.956614 8.344697 7.365430 4.735572 3.091159 6.811105 9.423123 8.068610 6.227699 9.284049 6.596042 1.511717 7.448248 6.187747 0.000000 4.438333 2.497111 3.977526 3.862083 2.219885 7.850461 6.608155 2.827543 4.057538 6.716870 2.175004 1.122930 2.141493 3.468274 4.404546 2.720825 3.472808 2.743553 4.303400 5.765498 5.642671 2.844722 6.263084 5.778797 3.805284 4.329548 6.519459 4.893816 0.000000 3.959305 2.391630 2.674778 3.947726 3.839207 6.484294 4.999918 3.471457 4.375724 5.292292 2.175457 1.116818 2.146521 2.821736 4.140002 3.382604 2.699350 2.761830 3.088825 5.286633 4.462241 4.103345 5.395571 5.018325 3.717471 5.566779 5.665247 4.300657 1.776053 0.000000 5.093562 5.115255 5.484345 5.815095 2.404358 7.980453 7.432142 3.408482 2.189066 7.082940 3.724287 2.940591 2.225748 3.344003 3.305194 1.081249 4.730739 4.903461 4.708145 4.651753 5.685885 2.841609 5.671333 6.349124 6.447907 3.699971 7.513573 7.536490 2.723278 3.890543 0.000000 2.104343 4.181059 3.758316 3.072379 3.207580 8.325042 7.263075 1.026632 5.061945 7.318389 2.120732 3.388307 3.757771 4.594639 5.314803 4.126238 2.556374 2.954796 5.244358 6.453328 6.356341 2.115175 6.891586 3.447600 5.347960 2.569831 4.163000 5.954248 3.821057 4.232576 4.179343 0.000000 6.002105 7.169297 6.422792 7.844011 4.914411 6.913028 7.086908 5.250424 1.002507 6.346461 5.466599 4.633112 3.247601 3.264962 2.145016 2.155736 5.880706 6.908221 4.525422 2.908799 4.883710 5.040192 4.240612 6.846475 8.589317 5.569911 8.259755 9.466774 4.847996 5.331607 2.568303 5.719682 0.000000 3.822018 4.663625 2.239260 5.585125 5.899642 3.915967 2.444888 4.825369 4.475576 2.702943 3.683604 3.161761 2.978863 2.182562 3.463017 4.247461 2.928691 4.633547 1.100978 3.979492 2.175769 5.805879 3.470142 4.135869 5.871032 7.033971 4.955439 5.895416 4.185079 2.651687 5.196929 5.165906 5.442406 0.000000 6.569328 8.482442 6.638961 9.190834 7.230599 4.764815 5.704639 6.889870 2.872126 4.638100 6.736960 5.944718 4.498882 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2.735972 5.863234 3.929725 4.617442 6.872939 7.580781 5.688633 4.767036 8.282375 6.563022 4.678346 6.050974 6.613859 6.561995 7.677982 7.706858 3.573841 4.889828 6.002301 8.249350 6.682138 5.949322 7.790809 2.185908 6.532909 6.367471 1.103478 6.063339 6.825781 6.138521 8.262290 4.110386 9.166810 5.346015 9.197679 8.434953 2.554760 3.115559 7.537258 6.690280 5.918921 7.436334 6.412105 1.790484 1.797553 0.000000 6.740196 3.443234 5.350509 4.151696 6.737234 11.388225 9.269926 6.622413 9.824498 10.124905 5.568030 6.092259 7.588071 8.478825 9.816725 8.556141 5.722104 4.179478 8.483745 10.984610 9.797175 7.073538 10.969577 7.387533 2.166541 8.306832 6.857938 1.105826 5.963578 5.689529 8.548382 7.146571 10.709067 7.646833 11.976497 11.940038 8.393084 7.543518 2.536472 2.563240 8.829289 9.065221 8.149016 7.661190 5.904527 6.906760 0.000000 5.108659 2.803079 4.027068 2.850699 5.889438 10.130347 7.986106 5.282416 8.862949 8.863487 4.314662 5.188993 6.616799 7.385868 8.744255 7.674301 4.256568 3.018246 7.303948 9.849891 8.576793 5.933830 9.768417 5.719159 2.181819 7.084155 5.144990 1.102680 5.295349 4.908492 7.792508 5.644270 9.781483 6.457577 10.858946 10.713666 6.691491 5.998884 3.111752 2.516363 7.454003 7.961708 6.948827 5.999801 4.256476 5.134572 1.788639 0.000000 5.633785 2.712916 3.856305 3.986050 6.373912 9.723718 7.614968 5.888528 8.676079 8.478911 4.607758 4.967772 6.394889 7.102620 8.494276 7.515501 4.489705 3.574569 6.953647 9.572365 8.221877 6.593507 9.444620 6.171707 2.181849 7.944036 5.819990 1.103157 5.077674 4.350024 7.697615 6.375160 9.616919 6.058617 10.599897 10.379799 7.234625 6.131265 2.554551 3.109096 8.333309 8.717632 8.009676 6.591486 4.822503 6.121169 1.791667 1.794859 0.000000 0.2394106 0.1308246 0.1044616 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= 306 307 307 307 308 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 22155 NPrTT= 114177 LenC2= 18765 LenP2D= 57289. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 3.76D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 304 305 305 305 305 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1386.85465364323 -1386.94751425687 -0.092860613639 -1380.54926513304 6.398249123828 -1387.11495513520 -6.565690002164 -1387.29812836137 -0.183173226169 -1387.35132837696 -0.053200015590 -1387.45761176022 -0.106283383253 -1387.49933462246 -0.041722862248 -1387.54364846606 -0.044313843592 -1387.55883262337 -0.015184157310 -1387.56019540548 -0.001362782112 -1387.56037247073 -0.000177065257 -1387.56038763280 -0.000015162069 -1387.56039326097 -0.000005628168 -1387.56060828154 -0.000215020569 -1387.56058076007 0.000027521466 -1387.56062136068 -0.000040600609 -1387.56062113500 0.000000225682 -1387.56062237462 -0.000001239620 -1387.56062286686 -0.000000492241 -1387.56062291215 -0.000000045286 -1387.56062291457 -0.000000002427 -1387.56062291490 -0.000000000324 -1387.56062291492 -0.000000000023 -1387.56062291495 -0.000000000026 -1387.56062291 25 1.382811985384e+03 -8.828408405028e+03 3.266639055257e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333564 IEndB= 333564 NGot= 939524096 MDV= 939311179 LenX= 939311179 LenY= 939207054 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. 1.05433708e+00 2.10135701e+00 -1.30607093e+00 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 8 8 8 8 8 8 8 7 7 7 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 0.006697075 0.015480130 -0.008145727 -0.007310468 0.003140727 0.013281452 -0.019089649 -0.054716342 0.033817859 0.036264572 -0.013840568 -0.058156575 0.024146405 0.018366648 0.066628834 -0.096091238 -0.001312665 -0.000164924 0.059346054 -0.077278157 0.000937352 -0.001420439 0.005381619 -0.003092549 0.010166529 -0.019969949 -0.000730325 0.029700916 0.062870158 -0.000628598 0.006225465 -0.000718669 -0.003558718 0.015532276 -0.003059585 0.024055908 -0.004005019 0.001037820 0.000869240 0.000289374 0.018067752 -0.000100778 -0.001693134 0.004901476 -0.000701610 -0.011841710 0.005419964 0.000586038 0.025737158 0.048246993 -0.020786676 -0.035911690 0.015044271 0.042688972 0.007344449 -0.016546958 0.000771991 0.013333140 0.014226444 -0.000057831 -0.001535340 0.015065814 0.000719176 -0.024075444 -0.031115259 -0.058889851 -0.016084013 -0.018443394 0.000074319 -0.007198332 0.007358480 -0.005066376 0.004030374 0.004661549 0.009706358 0.006445466 0.015564404 -0.008869494 0.004444628 -0.012542809 -0.001456922 -0.001482495 -0.011016745 -0.005202290 -0.010548109 -0.006864326 -0.008749371 -0.000583379 0.004886691 -0.008412849 0.002932045 0.003233391 0.000551726 -0.000186717 0.002160285 0.003856515 -0.004912812 0.012882921 0.000699171 -0.004860255 0.003150678 0.000637475 -0.004523331 0.004319894 0.000341552 0.002091074 -0.000396391 -0.000170001 -0.004467695 -0.006480141 -0.001159727 -0.000589588 -0.000968098 -0.002187631 0.006048944 -0.004536792 -0.002596050 0.001817233 -0.001761474 0.000746080 -0.005084295 -0.001484141 -0.002003226 -0.000595357 -0.001813138 0.002187212 0.001186409 -0.003663334 -0.002258054 -0.004323398 -0.000925851 -0.003075124 -0.001257896 0.000139658 0.001790109 0.001978228 0.003658066 -0.002879478 0.004946558 -0.001833422 0.002515152 0.001138888 0.001212520 -0.002162135 -0.002171456 0.000809854 0.003800401 0.096091238 0.019535587 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1387.59773596374 -1387.59774784923 -0.000011885484 -1387.59774751426 0.000000334969 -1387.59774785103 -0.000000336770 -1387.59774789057 -0.000000039546 -1387.59774790378 -0.000000013202 -1387.59774790478 -0.000000001003 -1387.59774790476 0.000000000014 -1387.59774790487 -0.000000000101 -1387.59774790 9 1.381296112305e+03 -8.797948694291e+03 3.252360842553e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333564 IEndB= 333564 NGot= 939524096 MDV= 939311179 LenX= 939311179 LenY= 939207054 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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89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|48 H 1S|2S|49 H 1S|2S 1.13238 0.85930 0.94570 0.90764 1.14535 1.18666 1.08735 0.35853 0.40902 0.26535 1.13240 0.85925 0.95190 0.90102 1.10522 1.17629 1.13538 0.29880 0.38703 0.29606 1.13253 0.85911 0.97427 0.86963 1.12224 1.07461 1.18056 0.38497 0.24137 0.37687 1.13253 0.85912 0.97672 0.85570 1.17420 1.08982 1.11226 0.33677 0.38841 0.29536 1.13250 0.85920 0.96840 0.87477 1.05787 1.25862 1.06540 0.34406 0.44039 0.28762 1.13276 0.85884 0.99006 0.92932 0.87043 1.32963 1.08776 0.18625 0.44523 0.38691 1.13274 0.85886 0.98742 0.93340 1.21870 1.02495 1.04703 0.37477 0.28475 0.36870 1.15914 0.83106 0.81866 0.75649 1.11127 0.98030 1.02826 0.35140 0.14174 0.25290 1.15913 0.83114 0.82703 0.72773 0.98097 1.00608 1.13504 0.12066 0.17431 0.43770 1.15967 0.83046 0.89294 0.65725 0.95563 0.98660 0.96393 0.07855 0.16867 0.29684 1.17439 0.81373 0.72816 0.61720 0.86971 0.80734 0.87849 0.02435 -0.04984 -0.02828 1.17423 0.81406 0.71780 0.73498 0.90905 0.94323 0.83508 0.14407 0.23495 0.12010 1.17429 0.81392 0.74471 0.38028 0.89089 0.89565 0.82789 -0.24762 -0.16063 0.20027 1.17429 0.81375 0.74510 0.52747 0.90849 0.90323 0.81638 -0.09014 -0.11430 0.21897 1.17434 0.81391 0.76140 0.31992 0.92364 0.85037 0.81534 -0.08290 0.01419 0.18482 1.17437 0.81407 0.75522 0.56267 0.84070 0.92442 0.82506 0.14916 0.14088 0.24402 1.17460 0.81374 0.79604 0.29680 0.78424 0.87353 0.78409 0.14341 0.09488 0.06680 1.17462 0.81382 0.80046 0.25865 0.87505 0.75689 0.80146 0.07511 0.12824 0.07015 1.17433 0.81383 0.75006 0.61754 0.91415 0.95583 0.75631 0.13000 0.20558 0.21330 1.17432 0.81414 0.74504 0.54391 0.90424 0.93085 0.79982 0.01631 0.14362 0.24153 1.17435 0.81394 0.76122 0.38121 0.91017 0.81695 0.85591 -0.19859 -0.11580 0.21318 1.17457 0.81414 0.79628 0.23367 0.76638 0.85024 0.85444 0.11227 0.08899 0.04601 1.17436 0.81406 0.75103 0.58067 0.95791 0.88786 0.77123 0.14392 0.09344 0.21770 1.17447 0.81410 0.75314 0.62323 0.82732 0.81356 0.92385 0.10982 0.08736 0.13309 1.17446 0.81417 0.75265 0.60784 0.72053 0.87334 0.97653 0.09074 0.06743 0.17775 1.17419 0.81431 0.72569 0.72036 0.93313 0.90825 0.89843 0.22479 0.20230 0.18948 1.17421 0.81440 0.72698 0.68069 0.91191 0.89247 0.91889 0.18689 0.16094 0.19774 1.17422 0.81440 0.72769 0.67738 0.92956 0.85933 0.93216 0.21235 0.11435 0.22312 0.50716 0.22577 0.50696 0.22141 0.51036 0.19407 0.48299 0.16613 0.49185 0.19342 0.50565 0.18880 0.51327 0.24689 0.50704 0.20939 0.51555 0.26099 0.50746 0.22084 0.51569 0.25830 0.51013 0.25080 0.50987 0.26933 0.50516 0.24649 0.50277 0.23728 0.50579 0.26605 0.50797 0.23667 0.50836 0.26478 0.50677 0.27517 0.50855 0.24344 0.50763 0.25421 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 49 O O O O O O O N N N 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 -0.297273 -0.243360 -0.216146 -0.220892 -0.288836 -0.217180 -0.231306 -0.431226 -0.399796 0.009464 0.164757 -0.627538 0.480364 0.096762 0.224976 -0.430570 0.171867 0.245544 -0.530928 -0.313778 0.387466 0.263002 -0.392203 -0.259940 -0.255432 -0.790923 -0.665116 -0.664556 0.267067 0.271629 0.295565 0.350888 0.314737 0.305552 0.239839 0.283570 0.223459 0.271703 0.226005 0.239077 0.220794 0.248349 0.259951 0.228162 0.255359 0.226858 0.218063 0.248011 0.238159 0.00000 5.36060013e-01 1.94894522e+00 -2.28356918e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3625 4.9537 -0.5804 5.1704 -183.7913 -142.2264 -151.1440 -31.1732 3.3240 6.5570 -24.7374 16.8275 7.9099 -31.1732 3.3240 6.5570 67.0316 -71.3608 -69.5696 -40.2918 -48.4862 30.9864 -26.2431 -54.9728 7.4394 -44.2435 -8626.7691 -3472.1337 -1949.8033 -544.1619 477.0602 -89.9163 -212.6641 364.3727 -381.6985 -1988.5818 -1663.0942 -839.3054 -194.0953 -21.4886 85.8093 0 -1387.5977479 6.022E-9 6.172E-6 -18.3916277,12.5108149,5.8808128,-23.1765429,2.4713011,4.8749506 C01 [X(C18H21N3O7)] 0.53606 1.9489452 -0.2283569 @ 0.000005404 0.000014827 -0.000003954 0.000003480 -0.000010243 0.000008004 0.000006734 -0.000012562 0.000008419 -0.000000173 0.000003881 0.000003140 -0.000003600 -0.000002178 0.000007351 -0.000019564 -0.000003257 -0.000011029 -0.000008886 0.000001197 -0.000003909 -0.000006178 -0.000005780 -0.000002088 0.000007172 -0.000005414 0.000000438 0.000026088 -0.000010343 0.000000295 0.000011396 -0.000003129 0.000007466 0.000000442 0.000010657 0.000002260 -0.000010783 -0.000001559 -0.000014485 -0.000001970 -0.000001600 0.000020757 -0.000002593 -0.000001588 -0.000016346 -0.000004879 0.000003747 0.000005173 -0.000001735 0.000017464 0.000003373 -0.000004632 -0.000004981 -0.000007874 0.000002889 -0.000002103 -0.000001564 0.000001656 0.000001636 -0.000007453 -0.000000455 0.000005837 -0.000003117 -0.000008007 -0.000013350 -0.000011383 -0.000003476 -0.000001237 -0.000003002 0.000001791 0.000009207 0.000001320 -0.000003751 0.000004893 0.000005079 0.000000404 -0.000006698 -0.000001208 0.000004727 -0.000000499 -0.000002902 0.000000123 -0.000002019 0.000001179 -0.000004903 -0.000002727 0.000002883 -0.000002591 0.000002794 -0.000002108 0.000000088 -0.000000342 0.000004991 0.000002563 0.000002518 -0.000003307 -0.000004336 0.000000956 0.000001565 -0.000002774 0.000001361 -0.000002615 -0.000002632 -0.000000583 -0.000000908 -0.000000136 -0.000001722 -0.000004029 0.000004043 -0.000002374 -0.000000816 0.000001422 -0.000000979 -0.000006254 0.000001857 -0.000001547 0.000001707 0.000000327 -0.000000602 0.000004941 0.000004249 0.000001982 0.000006549 0.000001583 0.000011538 0.000008603 0.000001831 0.000002539 0.000003564 0.000001310 -0.000000273 -0.000002843 0.000002533 0.000001429 -0.000000613 0.000003765 0.000001144 -0.000001916 0.000000808 0.000000074 0.000003388 0.000000852 -0.000000159 0.000000774 -0.000001483 0.000000167 0.000002506 370.20849999999973 AuxInfo=1/0/N:27,28,26,24,25,23,20,19,12,16,22,13,21,14,15,17,18,11,9,8,10,5,3,4,6,7,1,2/E:(1,2)(4,5)(16,17)(23,24)(25,26)(27,28)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,22.1,23.1,24.1,25.1,26.1/rA:49OOO1O1O1O1O1NNNCCC3C3C3C3C3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s6s7;s8;s11;s12;s13;s9s14;s9s13;s1s3s11;s2s4s11;s14;s15;s10s19;s5s8;s20s21;s1;s2;s22;s24;s25;s12;s12;s16;s8;s9;s19;s20;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000248131 EM64L-G09RevD.01 28-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C18H21N3O7)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 370.20849999999973 0 1 AuxInfo=1/0/N:27,28,26,24,25,23,20,19,12,16,22,13,21,14,15,17,18,11,9,8,10,5,3,4,6,7,1,2/E:(1,2)(4,5)(16,17)(23,24)(25,26)(27,28)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,22.1,23.1,24.1,25.1,26.1/rA:49OOO1O1O1O1O1NNNCCC3C3C3C3C3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s6s7;s8;s11;s12;s13;s9s14;s9s13;s1s3s11;s2s4s11;s14;s15;s10s19;s5s8;s20s21;s1;s2;s22;s24;s25;s12;s12;s16;s8;s9;s19;s20;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12476.inp" -scrdir="/scratch/" chk=000248131-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 000248131 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 16 16 16 16 16 16 16 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 2 2 2 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 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 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| 0.000179 0.000050 0.091899 0.024630 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.407460e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2776.6940038213 322 756 322 103 103 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 49 49 49 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 0 370.20849999999973 AuxInfo=1/0/N:27,28,26,24,25,23,20,19,12,16,22,13,21,14,15,17,18,11,9,8,10,5,3,4,6,7,1,2/E:(1,2)(4,5)(16,17)(23,24)(25,26)(27,28)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,22.1,23.1,24.1,25.1,26.1/rA:49OOO1O1O1O1O1NNNCCC3C3C3C3C3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s6s7;s8;s11;s12;s13;s9s14;s9s13;s1s3s11;s2s4s11;s14;s15;s10s19;s5s8;s20s21;s1;s2;s22;s24;s25;s12;s12;s16;s8;s9;s19;s20;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.408622 0.000000 2.329711 3.249406 0.000000 3.755907 2.331185 3.828136 0.000000 4.849243 3.700028 5.290885 3.363673 0.000000 6.060572 8.977102 6.129711 9.474705 9.406801 0.000000 4.351312 7.160337 4.081008 7.641979 8.203537 2.280040 0.000000 2.587314 3.619227 3.655779 2.828328 2.322153 7.638126 6.291553 0.000000 5.568020 6.404442 5.932201 6.954404 4.705883 6.370079 6.283676 4.473199 0.000000 4.880287 7.690477 4.850380 8.206144 8.249197 1.293520 1.297761 6.463265 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0.000000 1.510143 5.524455 2.785024 4.949057 6.358671 5.483297 3.643049 4.091161 6.581281 4.413632 3.847682 4.837209 5.056785 4.672707 5.769651 6.214447 2.465906 4.683857 3.923901 6.212659 4.504791 5.446096 5.649849 0.000000 5.591591 1.501388 4.375213 2.781327 4.679224 10.317009 8.392245 4.871161 7.850118 9.029131 3.838810 4.194491 5.696510 6.769341 8.006786 6.526670 4.454625 2.448444 7.046471 9.270329 8.434290 5.162693 9.454096 6.588975 0.000000 4.670039 5.513029 6.103166 4.257620 2.454197 9.358571 8.358845 2.455724 5.157787 8.324733 3.838255 4.569204 4.590852 5.431315 5.730745 4.415574 4.895406 4.373487 6.314734 6.810862 7.261004 1.523597 7.508050 6.047149 6.502569 0.000000 2.499408 5.716176 3.273309 4.906362 7.041941 6.712922 4.716377 4.882968 7.960434 5.687349 4.546177 5.731651 6.247857 6.046331 7.222978 7.444150 3.189410 4.912385 5.306081 7.724517 5.936660 6.182521 7.140534 1.528419 6.482084 6.774897 0.000000 5.679899 2.489229 4.270946 3.327430 5.921377 10.336605 8.240177 5.622122 8.804178 9.065056 4.508940 5.065660 6.548641 7.401069 8.750563 7.567110 4.624904 3.195140 7.394683 9.903102 8.711037 6.175791 9.878999 6.370095 1.530011 7.452770 5.959571 0.000000 4.487139 2.558745 3.891332 3.758103 2.495659 8.042062 6.754838 2.912984 4.028822 6.845407 2.167984 1.100114 2.136091 3.521682 4.437835 2.670678 3.446038 2.659686 4.408830 5.817152 5.760657 3.035759 6.370815 5.816701 3.892274 4.512777 6.608337 5.035918 0.000000 3.851793 2.582863 2.541632 4.120342 4.031269 6.792421 5.301019 3.439752 4.395887 5.557284 2.171608 1.103399 2.173539 2.965112 4.249132 3.361861 2.599236 2.883691 3.319572 5.431419 4.707460 4.172830 5.611955 4.866398 3.992122 5.618369 5.662823 4.666777 1.781362 0.000000 5.646029 5.140431 5.806887 5.737302 2.959408 8.072230 7.468180 3.732718 2.182340 7.101482 3.918461 2.948646 2.238589 3.347159 3.309380 1.088579 5.101448 4.887622 4.727037 4.654176 5.706963 3.327420 5.704882 6.970720 6.430075 4.185856 8.101278 7.629621 2.631527 3.826576 0.000000 2.061510 4.376781 3.762525 3.291587 3.238885 7.294830 5.976026 1.022251 4.821756 6.169246 2.125728 3.315286 3.501522 3.966360 4.763389 4.115889 2.512718 3.136343 4.363260 5.741775 5.362344 2.099359 5.995849 3.466477 5.583555 2.609924 4.301573 6.136727 3.855351 4.101270 4.464591 0.000000 6.480048 7.272578 6.943778 7.764904 5.229755 6.997120 7.141525 5.243297 1.018039 6.363585 5.582833 4.664280 3.267524 3.267697 2.148411 2.159072 6.285809 6.910566 4.538839 2.909046 4.895288 5.135406 4.268261 7.493032 8.685503 5.536283 8.887580 9.709108 4.818289 5.350369 2.563844 5.576420 0.000000 3.121052 5.028805 2.478562 5.760891 5.950935 3.951561 2.426164 4.318780 4.483679 2.673154 3.544668 3.260589 3.011358 2.202637 3.473663 4.274293 2.690166 4.800363 1.092830 3.981934 2.168389 5.487563 3.471447 3.335531 6.392798 6.522058 4.558299 6.567059 4.336198 2.940121 5.238430 4.315102 5.462692 0.000000 6.718848 8.703571 7.259324 9.170834 7.393536 4.838335 5.786406 6.560339 2.891386 4.661740 6.757891 6.013404 4.534933 3.505975 2.195715 4.217605 6.813889 8.291006 3.985248 1.094870 3.442130 6.959519 2.173608 7.196299 10.198748 7.296265 8.718547 10.901630 6.605064 6.390388 5.073188 6.529193 2.865222 5.076680 0.000000 6.356406 9.023851 6.750269 9.495962 8.579200 2.416795 3.958692 7.162167 4.703638 2.674853 7.101433 6.586920 5.370426 3.944098 3.422707 5.689511 6.591205 8.626198 3.463172 2.183879 2.175083 7.974592 1.092505 6.294056 10.487902 8.433835 7.757959 10.850675 7.461924 6.656954 6.731620 6.920215 5.081107 4.339552 2.531906 0.000000 2.056417 6.402402 3.790477 5.631136 6.713650 5.337488 3.858467 4.393499 6.621842 4.421567 4.476493 5.450319 5.425700 4.901350 5.779124 6.434671 3.287110 5.445351 4.196576 6.058385 4.522711 5.668606 5.482619 1.101260 7.513738 6.016091 2.199769 7.377096 6.424241 5.624900 7.213995 3.587079 7.453658 3.858971 6.953379 6.021005 0.000000 2.129093 5.641411 2.528969 5.512592 6.761854 4.627721 2.616188 4.590594 6.416808 3.522976 4.095643 4.765822 4.896965 4.311382 5.453873 6.136720 2.614798 5.026989 3.304306 5.793398 3.794066 5.964750 5.069470 1.103769 6.759448 6.712957 2.198281 6.510804 5.819025 4.599703 6.990224 4.118573 7.358528 2.595995 6.821640 5.677518 1.806557 0.000000 6.410930 2.054679 4.992288 3.774027 5.069278 10.702374 8.856179 5.564143 8.006689 9.433095 4.477783 4.464951 5.928159 7.049382 8.235194 6.669270 5.176842 3.269107 7.396878 9.519675 8.787387 5.746920 9.760540 7.418480 1.101159 7.142640 7.405730 2.199129 4.003596 4.158542 6.503263 6.365411 8.803539 6.786738 10.418354 10.802611 8.356348 7.476150 0.000000 5.877506 2.123374 5.057779 2.480667 4.398980 11.001615 9.106726 4.847856 8.150869 9.709024 4.104747 4.650920 6.106306 7.269057 8.428807 6.793137 4.901974 2.580427 7.658303 9.732095 9.050022 4.917088 10.004522 6.970308 1.103869 6.115036 6.816704 2.195075 4.228921 4.685019 6.568663 5.559388 8.927801 7.076778 10.616466 11.053134 7.812906 7.293637 1.810253 0.000000 4.287493 6.041179 6.049347 4.712680 3.351359 8.757806 7.861055 2.586387 5.123941 7.792196 4.049301 4.872376 4.701775 5.260915 5.496934 4.619197 4.804354 4.817869 6.007798 6.410755 6.801961 2.205039 7.010273 5.523649 7.118908 1.103669 6.333116 7.919609 5.047136 5.882095 4.618638 2.317507 5.512429 6.265031 6.883791 7.861322 5.316996 6.233307 7.825398 6.817533 0.000000 5.595821 6.159975 6.921172 5.145721 2.671704 9.813075 9.001506 3.286029 4.987130 8.834607 4.581878 5.011952 4.841591 5.719536 5.781484 4.340590 5.745251 5.157616 6.767293 6.855411 7.657572 2.154954 7.725728 6.979146 7.153324 1.101841 7.800890 8.233271 4.813382 6.105701 3.927135 3.548855 5.174636 7.107370 7.199047 8.638422 6.911073 7.570853 7.674013 6.752055 1.799203 0.000000 5.128059 5.708282 6.562781 4.110656 2.884196 10.240124 9.104531 3.050098 6.239075 9.178460 4.343323 5.265681 5.511374 6.403334 6.797529 5.419944 5.372629 4.526977 7.207676 7.882521 8.193683 2.152426 8.522912 6.463505 6.483519 1.105101 6.968085 7.388335 5.133413 6.260469 5.120033 3.157139 6.622087 7.302863 8.389099 9.443967 6.462399 7.235250 7.189326 5.933401 1.792605 1.780042 0.000000 3.449520 6.733821 4.101636 5.992156 8.120985 6.648053 4.722482 5.924934 8.731091 5.766631 5.595048 6.695860 7.118740 6.750900 7.876303 8.326970 4.173883 5.994950 5.847987 8.216374 6.268031 7.234194 7.475244 2.158832 7.458751 7.762858 1.105604 6.814456 7.617111 6.557633 9.046976 5.289657 9.648576 5.103510 9.194766 7.962352 2.536295 2.553313 8.361107 7.833243 7.241130 8.779148 7.964045 0.000000 2.810488 5.075290 2.767849 4.529405 6.960104 7.070823 4.907603 4.982433 8.130842 5.972190 4.355079 5.475759 6.208622 6.142338 7.440276 7.480455 3.002118 4.473071 5.415708 8.051318 6.199944 6.267288 7.492844 2.180634 5.708089 7.058856 1.102248 5.033919 6.297592 5.248316 8.093458 4.607576 9.100121 4.522007 9.091990 8.174339 3.112048 2.524473 6.603778 6.135978 6.775873 8.081121 7.223578 1.786575 0.000000 2.735971 5.863234 3.929725 4.617442 6.872940 7.580781 5.688634 4.767036 8.282375 6.563022 4.678346 6.050974 6.613859 6.561996 7.677982 7.706858 3.573841 4.889828 6.002302 8.249350 6.682138 5.949321 7.790809 2.185909 6.532910 6.367472 1.103479 6.063339 6.825781 6.138521 8.262289 4.110386 9.166810 5.346015 9.197679 8.434953 2.554760 3.115559 7.537258 6.690280 5.918921 7.436334 6.412105 1.790484 1.797553 0.000000 6.740195 3.443234 5.350509 4.151696 6.737234 11.388224 9.269927 6.622413 9.824498 10.124904 5.568030 6.092259 7.588070 8.478825 9.816725 8.556140 5.722103 4.179478 8.483745 10.984610 9.797176 7.073539 10.969576 7.387533 2.166541 8.306832 6.857938 1.105826 5.963578 5.689528 8.548382 7.146571 10.709067 7.646832 11.976497 11.940038 8.393084 7.543518 2.536471 2.563240 8.829289 9.065222 8.149016 7.661189 5.904528 6.906760 0.000000 5.108659 2.803080 4.027068 2.850699 5.889438 10.130346 7.986106 5.282416 8.862949 8.863486 4.314663 5.188993 6.616799 7.385868 8.744256 7.674301 4.256568 3.018246 7.303948 9.849891 8.576794 5.933830 9.768417 5.719160 2.181819 7.084155 5.144991 1.102679 5.295349 4.908492 7.792508 5.644271 9.781483 6.457577 10.858947 10.713666 6.691491 5.998884 3.111751 2.516362 7.454003 7.961708 6.948827 5.999801 4.256477 5.134573 1.788639 0.000000 5.633785 2.712916 3.856306 3.986050 6.373912 9.723717 7.614968 5.888529 8.676079 8.478911 4.607758 4.967772 6.394889 7.102620 8.494276 7.515501 4.489705 3.574569 6.953648 9.572365 8.221878 6.593507 9.444619 6.171707 2.181849 7.944036 5.819990 1.103157 5.077674 4.350024 7.697615 6.375161 9.616920 6.058617 10.599897 10.379799 7.234625 6.131266 2.554551 3.109097 8.333309 8.717633 8.009676 6.591486 4.822503 6.121169 1.791667 1.794859 0.000000 C18H21N3O7 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 0 370.20849999999973 AuxInfo=1/0/N:27,28,26,24,25,23,20,19,12,16,22,13,21,14,15,17,18,11,9,8,10,5,3,4,6,7,1,2/E:(1,2)(4,5)(16,17)(23,24)(25,26)(27,28)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,22.1,23.1,24.1,25.1,26.1/rA:49OOO1O1O1O1O1NNNCCC3C3C3C3C3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s6s7;s8;s11;s12;s13;s9s14;s9s13;s1s3s11;s2s4s11;s14;s15;s10s19;s5s8;s20s21;s1;s2;s22;s24;s25;s12;s12;s16;s8;s9;s19;s20;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2394106 0.1308246 0.1044616 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= 22155 NPrTT= 114177 LenC2= 18765 LenP2D= 57289. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 3.76D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 304 305 305 305 305 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1386.86462049841 -1386.96096772174 -0.096347223332 -1380.56027847825 6.400689243494 -1387.08114572570 -6.520867247455 -1385.14175407032 1.939391655381 -1387.50553714441 -2.363783074090 -1387.47402785317 0.031509291242 -1387.43213309353 0.041894759636 -1387.59423385391 -0.162100760377 -1387.59714286195 -0.002909008046 -1387.59767941415 -0.000536552199 -1387.59776285440 -0.000083440242 -1387.59780119430 -0.000038339902 -1387.59781766154 -0.000016467240 -1387.59783020613 -0.000012544595 -1387.59783829805 -0.000008091914 -1387.59769935500 0.000138943048 -1387.59770689740 -0.000007542400 -1387.59770159828 0.000005299114 -1387.59770721280 -0.000005614516 -1387.59770774338 -0.000000530581 -1387.59770776207 -0.000000018688 -1387.59770776344 -0.000000001371 -1387.59770776354 -0.000000000103 -1387.59770776360 -0.000000000054 -1387.59770776359 0.000000000010 -1387.59770776 26 1.381296325180e+03 -8.797949075639e+03 3.252361038874e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 334096 IEndB= 334096 NGot= 939524096 MDV= 939310647 LenX= 939310647 LenY= 939206522 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 939523280 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= 730000000 NMat= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 2.26D-14 1.00D-09 XBig12= 6.97D+02 1.25D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 2.26D-14 1.00D-09 XBig12= 7.98D+02 1.01D+01. 147 vectors produced by pass 2 Test12= 2.26D-14 1.00D-09 XBig12= 1.69D+00 1.03D-01. 147 vectors produced by pass 3 Test12= 2.26D-14 1.00D-09 XBig12= 1.23D-03 2.12D-03. 112 vectors produced by pass 4 Test12= 2.26D-14 1.00D-09 XBig12= 2.28D-07 3.66D-05. 16 vectors produced by pass 5 Test12= 2.26D-14 1.00D-09 XBig12= 2.22D-11 4.75D-07. 3 vectors produced by pass 6 Test12= 2.26D-14 1.00D-09 XBig12= 6.25D-15 8.39D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 719 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 247.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 291.353 -22.964 276.332 18.859 0.789 173.663 558.235 -74.079 585.355 48.279 0.708 323.796 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10836.800S 2018-01-28T01:27:25.000+01:00 -18.82856 -18.81303 -18.78989 -18.78895 -18.77876 -18.76731 -18.73518 -14.20071 -14.06885 -14.03241 -10.05095 -10.03848 -10.00673 -9.99236 -9.96718 -9.96635 -9.96535 -9.96037 -9.94971 -9.93434 -9.93154 -9.93087 -9.93019 -9.92139 -9.91344 -9.90558 -9.89928 -9.89494 -1.09714 -1.03015 -1.01643 -0.95227 -0.94963 -0.94100 -0.93863 -0.92295 -0.85876 -0.80486 -0.75582 -0.73346 -0.72953 -0.71115 -0.69877 -0.68445 -0.66536 -0.64280 -0.63280 -0.61009 -0.58637 -0.57767 -0.55339 -0.54285 -0.52379 -0.52146 -0.50868 -0.50643 -0.49162 -0.47695 -0.47085 -0.46067 -0.45652 -0.43809 -0.43464 -0.43053 -0.42743 -0.42037 -0.41486 -0.41209 -0.40987 -0.40697 -0.40153 -0.39660 -0.39537 -0.38428 -0.38371 -0.37785 -0.36738 -0.36572 -0.35612 -0.35489 -0.35318 -0.34509 -0.34428 -0.33976 -0.33209 -0.32500 -0.32233 -0.31699 -0.31258 -0.30744 -0.29791 -0.27716 -0.27138 -0.26276 -0.25792 -0.24854 -0.24715 -0.23710 -0.23264 -0.22729 -0.22633 -0.20653 -0.20368 -0.12689 -0.07725 -0.06754 -0.04506 -0.02629 -0.02364 0.00212 0.02825 0.03196 0.04683 0.05982 0.07200 0.08243 0.08935 0.09219 0.09729 0.10023 0.10187 0.10620 0.10955 0.11708 0.12449 0.12980 0.13039 0.13559 0.14293 0.14560 0.14835 0.15200 0.15524 0.15930 0.16163 0.16708 0.16931 0.17231 0.17345 0.17736 0.18120 0.18872 0.18945 0.19373 0.19554 0.19744 0.20815 0.21141 0.22259 0.22357 0.23195 0.23453 0.23727 0.23922 0.24243 0.25053 0.25674 0.26391 0.26660 0.26938 0.27538 0.27851 0.28027 0.28940 0.29058 0.29338 0.29923 0.30156 0.30829 0.31870 0.32255 0.32814 0.33200 0.33503 0.34137 0.34618 0.34811 0.36182 0.36462 0.37339 0.37544 0.37895 0.38348 0.38773 0.39439 0.39800 0.40049 0.41342 0.42238 0.42809 0.44179 0.45287 0.45903 0.46207 0.46469 0.47062 0.47253 0.48303 0.48605 0.50210 0.51128 0.51910 0.52807 0.53512 0.54561 0.55057 0.55670 0.56094 0.57068 0.58235 0.58862 0.58996 0.59652 0.60775 0.61689 0.63138 0.64582 0.65747 0.66565 0.68492 0.68663 0.69124 0.69546 0.71099 0.73559 0.74080 0.76179 0.76500 0.77215 0.77816 0.79608 0.80485 0.80783 0.82387 0.83010 0.83768 0.84449 0.85226 0.86412 0.87224 0.87882 0.88288 0.89254 0.89793 0.89970 0.91814 0.92790 0.93638 0.94953 0.95241 0.96842 0.97363 0.98595 0.99953 1.01089 1.03113 1.04631 1.05547 1.06528 1.07416 1.08168 1.08483 1.09112 1.09334 1.11086 1.11747 1.12787 1.13927 1.14968 1.15882 1.19363 1.19593 1.21545 1.22998 1.23685 1.25632 1.26733 1.28651 1.31378 1.33205 1.36387 1.38195 1.39160 1.44063 1.47614 1.52083 1.54017 1.56470 1.69863 1.73273 1.74524 1.76436 1.78527 1.84275 22.29893 22.38050 22.43204 22.48369 22.49022 22.50569 22.53943 22.55987 22.57819 22.60998 22.61206 22.61696 22.62624 22.66458 22.67920 22.70709 22.74845 22.78996 31.35685 31.47873 31.53555 41.46134 41.50474 41.51677 41.56446 41.56984 41.58212 41.58738 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 49 O O O O O O O N N N 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 -0.297308 -0.243332 -0.216181 -0.220894 -0.288887 -0.217188 -0.231325 -0.431302 -0.399825 0.009461 0.164646 -0.627440 0.480174 0.096726 0.225001 -0.430258 0.172044 0.245615 -0.531226 -0.313708 0.387674 0.263058 -0.392098 -0.259946 -0.255545 -0.790901 -0.665131 -0.664557 0.267028 0.271591 0.295428 0.350898 0.314734 0.305626 0.239821 0.283534 0.223479 0.271676 0.226011 0.239098 0.220790 0.248343 0.259952 0.228164 0.255360 0.226865 0.218074 0.248011 0.238169 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 O O O O N N N C C C C C C C C C C C C C C C C C C -0.297308 -0.243332 -0.216181 -0.220894 -0.288887 -0.217188 -0.231325 -0.080403 -0.085091 0.009461 0.164646 -0.088821 0.480174 0.096726 0.225001 -0.134830 0.172044 0.245615 -0.225601 -0.073887 0.387674 0.263058 -0.108565 0.235209 0.209564 -0.061816 0.045259 0.039697 0.00000 -3.68449521e-01 1.83485760e+00 7.97384799e-01 2.91352761e+02 -2.29635202e+01 2.76332108e+02 1.88585676e+01 7.88681762e-01 1.73663019e+02 -6.1632 -3.2615 -2.0791 -0.0006 0.0004 0.0006 17.2300 29.3187 37.9004 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.0206 29.3065 37.8946 40.9190 48.9975 55.5406 57.9152 67.7601 69.0686 79.9397 86.6403 95.1282 104.9409 108.6379 112.8376 121.3755 141.6557 166.2701 195.6981 201.5276 207.3961 225.0578 246.6796 279.4012 291.0490 296.2792 306.1643 324.9293 341.4995 349.7713 355.6054 359.4516 421.0035 432.2095 438.4834 445.2097 516.9004 525.8268 541.1257 553.6015 560.0243 570.3736 571.1790 603.5465 617.8866 622.5002 636.4431 672.7036 703.1108 717.0516 738.2338 743.1581 757.2101 763.0212 785.1392 792.7944 809.5018 816.5361 817.7126 822.1359 832.0218 838.3541 882.5180 902.5085 937.8329 947.2716 965.5536 966.1359 996.6646 999.7094 1009.1667 1026.7660 1039.6888 1046.8446 1088.8674 1094.1109 1096.6734 1104.7043 1128.8640 1136.8713 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