Gaussian 09 GINC-KIMIK2031 CBGUSER 000173884 EM64L-G09RevD.01 23-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 292.2074999999998 0 1 AuxInfo=1/0/N:13,14,17,18,23,21,22,19,20,7,8,11,16,9,10,12,15,6,5,3,4,1,2/E:(1,2)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,13.3,15.3,16.3,17.3,22.1,23.1/rA:47O1O1NNNNCCCC3C3C3CCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;;s7;s6s7;s5;s3s10;s1s5s9;s8;s8;s2s4s10;s4;s11;s3;s16;s16;s19;s20;s21s22;s7;s7;s8;s9;s13;s13;s13;s14;s14;s14;s5;s6;s6;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16353.inp" -scrdir="/scratch/" chk=000173884.chk nprocshared=4 mem=7500MB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000173884 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 16 16 14 14 14 14 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 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 2 2 2 2 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 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 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 11 13 13 13 14 14 14 16 16 17 17 17 18 18 18 19 19 20 20 21 21 22 22 23 12 15 4 11 18 15 16 10 12 34 9 35 36 8 9 24 25 13 14 26 12 27 11 15 17 28 29 30 31 32 33 19 20 37 38 39 40 41 42 21 43 22 44 23 45 23 46 47 1.2302 1.2201 1.4085 1.3956 1.4596 1.4004 1.4173 1.3513 1.3892 1.016 1.4647 1.0197 1.0198 1.5442 1.5367 1.0989 1.0986 1.5313 1.5293 1.0969 1.5252 1.0936 1.3388 1.486 1.4917 1.093 1.0959 1.0954 1.0951 1.095 1.0953 1.3983 1.3984 1.0946 1.0941 1.0948 1.0951 1.0926 1.0962 1.3949 1.0852 1.3947 1.0862 1.3949 1.0861 1.3948 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 11 3 3 15 10 10 12 9 9 35 8 8 8 9 9 24 7 7 7 13 13 14 6 6 6 7 7 12 5 5 11 3 3 10 1 1 5 8 8 8 28 28 29 8 8 8 31 31 32 2 2 4 4 4 19 11 11 11 37 37 38 3 3 3 40 40 41 16 16 21 16 16 22 19 19 23 20 20 23 21 21 22 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 11 18 18 15 16 16 12 34 34 35 36 36 9 24 25 24 25 25 13 14 26 14 26 26 7 12 27 12 27 27 11 15 15 10 17 17 5 9 9 28 29 30 29 30 30 31 32 33 32 33 33 4 10 10 19 20 20 37 38 39 38 39 39 40 41 42 41 42 42 21 43 43 22 44 44 23 45 45 23 46 46 22 47 47 107.3338 118.3887 120.8294 108.2837 123.352 126.5899 123.6422 116.8428 118.0537 109.4389 109.9224 105.7289 114.495 107.836 108.9973 109.7177 109.2371 106.2286 109.6744 112.5164 109.1188 109.6674 108.2919 107.4609 109.2615 105.715 107.3006 112.207 110.9188 111.1704 130.217 123.1718 106.6111 111.4059 121.2164 127.3365 125.2926 122.4217 112.2683 112.0753 110.5213 111.4048 106.523 108.4141 107.6807 110.9585 110.5722 111.2204 107.8285 108.1266 108.0052 130.512 123.2119 106.1248 120.2421 120.2583 119.4996 110.7211 112.3161 110.221 107.5196 108.4339 107.479 110.0442 113.6741 110.3188 107.4121 108.3059 106.8871 120.2464 122.0003 117.7302 120.2526 122.0737 117.6312 120.0018 120.0256 119.9715 120.0055 120.0298 119.9627 119.9941 120.0007 120.0052 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D116 11 11 18 18 4 4 18 18 4 4 4 11 11 11 3 3 16 16 3 3 15 15 12 12 34 34 10 10 34 34 35 35 35 36 36 36 9 9 9 24 24 24 25 25 25 8 8 8 24 24 24 25 25 25 7 7 7 14 14 14 26 26 26 7 7 7 13 13 13 26 26 26 6 6 7 7 27 27 5 5 15 15 5 5 11 11 3 3 3 10 10 10 4 4 20 20 4 4 19 19 16 16 43 43 16 16 44 44 19 19 45 45 20 20 46 46 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 4 4 4 4 11 11 11 11 18 18 18 18 18 18 15 15 15 15 16 16 16 16 10 10 10 10 12 12 12 12 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 11 11 11 11 15 15 15 15 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 15 16 15 16 10 17 10 17 40 41 42 40 41 42 2 10 2 10 19 20 19 20 11 15 11 15 1 9 1 9 7 12 27 7 12 27 13 14 26 13 14 26 13 14 26 6 12 27 6 12 27 6 12 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 1 5 1 5 1 5 3 17 3 17 2 4 2 4 37 38 39 37 38 39 21 43 21 43 22 44 22 44 23 45 23 45 23 46 23 46 22 47 22 47 21 47 21 47 -5.0749 160.6245 136.0879 -58.2126 3.9282 -178.2445 -136.095 41.7323 155.3522 34.8372 -85.2005 -68.8455 170.6395 50.6018 179.8348 4.2917 14.7252 -160.8179 166.9825 -13.001 -30.0016 150.0149 -149.8623 30.0566 16.0461 -164.0351 1.4897 179.9969 -164.2599 14.2473 59.9876 -179.0661 -60.3425 -55.714 65.2323 -176.0441 57.7139 -179.9325 -60.7575 -179.8693 -57.5157 61.6593 -64.9548 57.3987 176.5738 178.9847 62.077 -62.9279 57.5956 -59.3121 175.683 -58.4765 -175.3842 59.6109 -67.3751 173.9724 54.2999 168.5915 49.939 -69.7335 51.6071 -67.0454 173.2821 178.2488 58.6481 -61.3456 -59.3937 -178.9944 61.0119 58.1113 -61.4894 178.5169 -62.6481 118.7953 56.3651 -122.1915 -178.7686 2.6748 178.7009 1.038 -1.2282 -178.8911 2.1815 178.1322 -177.8832 -1.9325 -63.672 176.1174 56.3032 113.7836 -6.427 -126.2412 -179.9934 -1.7801 -0.0098 178.2035 179.9987 -2.4274 0.0151 177.589 0.0011 179.6204 -178.2871 1.3322 -0.0117 179.4741 -177.6913 1.7945 0.0023 -179.9601 -179.6172 0.4204 0.003 179.9654 -179.4832 0.4792 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 258 282 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= 17391 NPrTT= 88126 LenC2= 14592 LenP2D= 45048. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 8.20D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00137 0.00319 0.00363 0.00375 0.00399 0.00439 0.00674 0.00762 0.00851 0.01188 0.01461 0.01548 0.01643 0.01838 0.01871 0.02055 0.02113 0.02140 0.02149 0.02155 0.02156 0.02158 0.02160 0.02192 0.02364 0.02641 0.02949 0.03112 0.03228 0.03631 0.03715 0.03809 0.04690 0.04814 0.04961 0.05027 0.05298 0.05401 0.05494 0.05566 0.05576 0.06660 0.07285 0.07355 0.07712 0.07841 0.08976 0.12757 0.15194 0.15347 0.15692 0.15847 0.15928 0.15969 0.15992 0.15997 0.16000 0.16000 0.16008 0.16014 0.16019 0.16031 0.16045 0.16077 0.16124 0.16227 0.16281 0.16586 0.16981 0.17225 0.17437 0.17636 0.18656 0.20241 0.21889 0.22013 0.22099 0.23103 0.23311 0.24244 0.24439 0.24795 0.25129 0.26250 0.26998 0.27071 0.28319 0.29464 0.29719 0.30067 0.31197 0.32701 0.33345 0.33786 0.33861 0.34011 0.34110 0.34162 0.34167 0.34208 0.34221 0.34242 0.34251 0.34260 0.34278 0.34427 0.34538 0.34618 0.34877 0.35234 0.35264 0.35278 0.35313 0.35380 0.35731 0.38198 0.39118 0.41235 0.42192 0.42305 0.43380 0.44346 0.44694 0.44931 0.45104 0.45934 0.46306 0.46481 0.46592 0.48774 0.50301 0.56067 0.70438 0.89344 0.95193 RFO step: Lambda=-2.17212815D-07. 1 2 3 0.00163622 0.00000239 0.00000000 0.00000192 0.00000017 0.00000017 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 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 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 D116 2.40465 2.40702 2.70908 2.69309 2.80528 2.68001 2.70015 2.66318 2.60810 1.94792 2.78984 1.93663 1.94206 2.93371 2.95993 2.09520 2.09985 2.92702 2.92597 2.09786 2.91206 2.09281 2.62663 2.77543 2.83647 2.08946 2.08888 2.09317 2.08994 2.09015 2.09304 2.67933 2.68100 2.09306 2.07973 2.08940 2.07927 2.07922 2.09400 2.66564 2.06453 2.66655 2.06915 2.67348 2.06999 2.67237 2.07042 2.06954 1.87548 2.01325 2.08744 1.90843 2.11240 2.20404 2.29292 1.93501 2.05412 1.98274 1.94567 1.96866 2.04061 1.91258 1.89493 1.86972 1.87085 1.86780 1.96289 1.91522 1.89254 1.92367 1.88889 1.87826 1.97983 1.85767 1.89644 1.91085 1.90289 1.91528 2.38744 1.98683 1.90842 1.89128 2.07030 2.32125 2.16706 2.10657 2.00925 1.96984 1.93231 1.92879 1.86621 1.88058 1.88265 1.93948 1.94250 1.93290 1.88458 1.88029 1.88164 2.22011 2.22376 1.83834 2.07474 2.10687 2.10140 1.94652 1.89984 1.93684 1.88776 1.88277 1.90924 1.88937 1.91289 1.95073 1.89487 1.91085 1.90432 2.08230 2.08685 2.11380 2.08663 2.08919 2.10674 2.10757 2.08056 2.09504 2.10266 2.08394 2.09644 2.08552 2.09907 2.09856 0.06599 2.86873 2.44345 -1.03700 -0.07147 3.04532 -2.41049 0.70630 3.01245 0.94854 -1.16489 -0.99111 -3.05502 1.11473 3.06205 -0.03476 0.28160 -2.81521 2.74859 -0.41252 -0.79264 2.32943 0.08213 -3.02056 -3.11293 0.06756 -0.03866 3.07596 -3.12383 -0.00921 0.83541 2.93779 -1.28389 -1.41219 0.69019 2.75169 1.10178 -3.03346 -0.98637 -3.05064 -0.90269 1.14440 -1.01620 1.13175 -3.10435 -3.07535 1.13582 -0.95966 1.05493 -1.01709 -3.11257 -0.94479 -3.01681 1.17089 -1.09932 3.09265 1.00782 3.04066 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0.00001 0.00000 0.00000 -0.00001 0.00007 0.00002 0.00005 0.00007 -0.00007 -0.00005 -0.00003 -0.00006 -0.00003 0.00000 -0.00003 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00020 -0.00041 -0.00061 0.00014 -0.00010 0.00036 -0.00022 0.00037 -0.00019 -0.00050 -0.00039 -0.00035 -0.00035 -0.00010 0.00012 0.00009 0.00029 -0.00002 0.00008 0.00002 -0.00011 0.00001 0.00006 -0.00006 0.00023 -0.00023 -0.00049 0.00010 0.00018 0.00021 -0.00044 0.00033 0.00011 0.00000 0.00016 -0.00018 0.00002 -0.00014 0.00010 0.00001 0.00007 0.00007 -0.00011 0.00005 -0.00010 0.00002 -0.00005 -0.00005 0.00001 0.00005 0.00003 0.00003 -0.00001 -0.00003 0.00017 -0.00010 -0.00007 -0.00002 -0.00004 0.00012 -0.00008 0.00001 0.00000 -0.00025 -0.00001 -0.00023 0.00015 0.00019 0.00016 0.00000 -0.00003 0.00003 0.00007 -0.00004 -0.00003 0.00003 0.00003 -0.00006 -0.00002 0.00001 0.00001 -0.00001 -0.00003 0.00004 -0.00038 0.00080 -0.00185 -0.00067 0.00008 -0.00048 0.00151 0.00095 0.00263 0.00260 0.00256 0.00117 0.00114 0.00110 0.00013 0.00051 -0.00102 -0.00064 0.00025 0.00020 0.00158 0.00153 0.00292 0.00295 0.00210 0.00213 0.00004 -0.00032 0.00090 0.00054 0.00170 0.00180 0.00167 0.00295 0.00306 0.00293 0.00061 0.00069 0.00057 0.00039 0.00047 0.00034 0.00038 0.00046 0.00034 -0.00080 -0.00072 -0.00115 -0.00049 -0.00041 -0.00084 -0.00065 -0.00057 -0.00100 -0.00080 -0.00072 -0.00068 -0.00089 -0.00080 -0.00077 -0.00085 -0.00077 -0.00073 -0.00013 -0.00012 -0.00009 -0.00001 0.00000 0.00003 0.00002 0.00004 0.00006 -0.00286 -0.00251 -0.00266 -0.00232 -0.00225 -0.00191 0.00028 0.00094 0.00025 0.00092 -0.00013 -0.00051 -0.00009 -0.00047 -0.00378 -0.00365 -0.00369 -0.00450 -0.00437 -0.00442 0.00013 0.00016 0.00018 0.00021 -0.00007 -0.00026 -0.00012 -0.00031 -0.00010 -0.00006 -0.00014 -0.00009 -0.00001 -0.00006 0.00018 0.00013 -0.00003 0.00001 -0.00008 -0.00003 0.00009 0.00005 0.00014 0.00009 2.40465 2.40708 2.70930 2.69330 2.80575 2.67986 2.70003 2.66309 2.60801 1.94778 2.79033 1.93675 1.94211 2.93382 2.95949 2.09519 2.09982 2.92690 2.92600 2.09787 2.91201 2.09279 2.62657 2.77533 2.83640 2.08946 2.08891 2.09318 2.08994 2.09015 2.09303 2.67940 2.68102 2.09311 2.07980 2.08933 2.07922 2.07919 2.09394 2.66561 2.06452 2.66652 2.06915 2.67348 2.06998 2.67235 2.07041 2.06955 1.87528 2.01284 2.08683 1.90857 2.11230 2.20439 2.29270 1.93538 2.05393 1.98224 1.94529 1.96831 2.04026 1.91248 1.89505 1.86980 1.87113 1.86778 1.96297 1.91524 1.89243 1.92367 1.88895 1.87820 1.98006 1.85744 1.89595 1.91095 1.90307 1.91549 2.38700 1.98716 1.90853 1.89128 2.07046 2.32107 2.16708 2.10643 2.00935 1.96985 1.93238 1.92886 1.86611 1.88063 1.88255 1.93950 1.94245 1.93285 1.88458 1.88034 1.88167 2.22015 2.22374 1.83831 2.07491 2.10677 2.10133 1.94651 1.89980 1.93696 1.88768 1.88278 1.90924 1.88912 1.91288 1.95049 1.89502 1.91105 1.90448 2.08230 2.08682 2.11383 2.08670 2.08915 2.10671 2.10760 2.08059 2.09498 2.10264 2.08395 2.09645 2.08551 2.09904 2.09860 0.06562 2.86953 2.44160 -1.03767 -0.07139 3.04484 -2.40898 0.70725 3.01508 0.95114 -1.16233 -0.98994 -3.05388 1.11584 3.06218 -0.03426 0.28058 -2.81585 2.74885 -0.41232 -0.79105 2.33096 0.08505 -3.01761 -3.11083 0.06970 -0.03862 3.07564 -3.12293 -0.00868 0.83711 2.93960 -1.28222 -1.40924 0.69325 2.75462 1.10239 -3.03277 -0.98580 -3.05025 -0.90222 1.14475 -1.01582 1.13221 -3.10401 -3.07615 1.13510 -0.96081 1.05444 -1.01751 -3.11341 -0.94544 -3.01739 1.16990 -1.10011 3.09194 1.00714 3.03977 0.94864 -1.13616 0.99010 -1.10104 3.09735 3.11111 1.01006 -1.08281 -1.00105 -3.10209 1.08821 1.05527 -1.04578 -3.13865 -0.78339 2.38451 1.36308 -1.75221 -2.83182 0.33608 -3.05289 0.11913 0.05096 -3.06020 0.00668 3.10299 -3.10665 -0.01034 -1.25182 2.95005 0.84795 1.85687 -0.22445 -2.32655 3.12908 0.01066 0.00700 -3.11142 3.13921 -0.04024 -0.02225 3.08148 0.01318 -3.13465 3.13123 -0.01660 0.01752 3.14120 -3.08582 0.03786 -0.01788 3.13227 3.13000 -0.00303 0.00234 3.13538 -3.12120 0.01183 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000107 0.000019 0.009903 0.001636 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.492438e-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 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 11 13 13 13 14 14 14 16 16 17 17 17 18 18 18 19 19 20 20 21 21 22 22 23 12 15 4 11 18 15 16 10 12 34 9 35 36 8 9 24 25 13 14 26 12 27 11 15 17 28 29 30 31 32 33 19 20 37 38 39 40 41 42 21 43 22 44 23 45 23 46 47 1.2725 1.2737 1.4336 1.4251 1.4845 1.4182 1.4289 1.4093 1.3801 1.0308 1.4763 1.0248 1.0277 1.5525 1.5663 1.1087 1.1112 1.5489 1.5484 1.1101 1.541 1.1075 1.39 1.4687 1.501 1.1057 1.1054 1.1077 1.1059 1.1061 1.1076 1.4178 1.4187 1.1076 1.1005 1.1057 1.1003 1.1003 1.1081 1.4106 1.0925 1.4111 1.0949 1.4147 1.0954 1.4142 1.0956 1.0952 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 11 3 3 15 10 10 12 9 9 35 8 8 8 9 9 24 7 7 7 13 13 14 6 6 6 7 7 12 5 5 11 3 3 10 1 1 5 8 8 8 28 28 29 8 8 8 31 31 32 2 2 4 4 4 19 11 11 11 37 37 38 3 3 3 40 40 41 16 16 21 16 16 22 19 19 23 20 20 23 21 21 22 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 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109.6007 111.7685 108.5681 109.4838 109.1094 119.3068 119.5677 121.1119 119.5551 119.702 120.7071 120.7547 119.2074 120.037 120.4737 119.401 120.1174 119.4916 120.2678 120.2388 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 11 11 18 18 4 4 18 18 4 4 4 11 11 11 3 3 16 16 3 3 15 15 12 12 34 34 10 10 34 34 35 35 35 36 36 36 9 9 9 24 24 24 25 25 25 8 8 8 24 24 24 25 25 25 7 7 7 14 14 14 26 26 26 7 7 7 13 13 13 26 26 26 6 6 7 7 27 27 5 5 15 15 5 5 11 11 3 3 3 10 10 10 4 4 20 20 4 4 19 19 16 16 43 43 16 16 44 44 19 19 45 45 20 20 46 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 4 4 4 4 11 11 11 11 18 18 18 18 18 18 15 15 15 15 16 16 16 16 10 10 10 10 12 12 12 12 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 11 11 11 11 15 15 15 15 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 15 16 15 16 10 17 10 17 40 41 42 40 41 42 2 10 2 10 19 20 19 20 11 15 11 15 1 9 1 9 7 12 27 7 12 27 13 14 26 13 14 26 13 14 26 6 12 27 6 12 27 6 12 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 1 5 1 5 1 5 3 17 3 17 2 4 2 4 37 38 39 37 38 39 21 43 21 43 22 44 22 44 23 45 23 45 23 46 23 46 22 47 22 47 21 47 21 3.7812 164.3659 139.9995 -59.4158 -4.0951 174.484 -138.1111 40.468 172.6006 54.3473 -66.7434 -56.7865 -175.0398 63.8695 175.4423 -1.9918 16.1345 -161.2996 157.4828 -23.6359 -45.4147 133.4666 4.7056 -173.0656 -178.3577 3.8711 -2.215 176.2394 -178.9823 -0.5278 47.8655 168.3231 -73.5617 -80.9125 39.5452 157.6604 63.1271 -173.8045 -56.5149 -174.7886 -51.7202 65.5694 -58.2241 64.8443 -177.8661 -176.2045 65.0776 -54.9845 60.4429 -58.2751 -178.3372 -54.1327 -172.8506 67.0873 -62.9861 177.196 57.7438 174.2168 54.3989 -65.0533 56.777 -63.0409 177.5069 178.2609 57.8793 -62.0354 -57.3552 -177.7368 62.3484 60.461 -59.9206 -179.8353 -44.7211 136.7661 78.2511 -100.2617 -162.1222 19.365 -174.9336 6.7719 2.9057 -175.3889 0.3902 177.8172 -177.9926 -0.5657 -71.5074 169.2344 48.7954 106.6486 -12.6095 -133.0485 179.2758 0.6015 0.3909 -178.2834 179.8678 -2.2907 -1.2681 176.5735 0.761 -179.599 179.4142 -0.9458 1.0048 179.9811 -176.8146 2.1617 -1.0228 179.4652 179.3402 -0.1718 0.1291 179.6412 -178.8399 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 292.2074999999998 AuxInfo=1/0/N:13,14,17,18,23,21,22,19,20,7,8,11,16,9,10,12,15,6,5,3,4,1,2/E:(1,2)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,13.3,15.3,16.3,17.3,22.1,23.1/rA:47O1O1NNNNCCCC3C3C3CCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;;s7;s6s7;s5;s3s10;s1s5s9;s8;s8;s2s4s10;s4;s11;s3;s16;s16;s19;s20;s21s22;s7;s7;s8;s9;s13;s13;s13;s14;s14;s14;s5;s6;s6;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.374415 0.000000 4.771741 3.474638 0.000000 4.180840 2.381178 1.408480 0.000000 2.327691 2.896078 3.582721 3.600802 0.000000 2.895712 4.501726 6.789404 6.382180 3.373682 0.000000 3.018964 5.278702 6.867881 6.741160 3.543367 2.447800 0.000000 3.611173 5.744108 6.612059 6.735050 3.721781 3.853313 1.544182 0.000000 2.419019 4.286913 5.961544 5.787669 2.421185 1.464725 1.536660 2.591040 0.000000 2.851308 2.383948 2.259195 2.307683 1.351304 4.554358 4.737643 4.737846 3.716089 0.000000 4.107658 3.426659 1.395636 2.258969 2.440191 5.788854 5.755057 5.474343 4.833900 1.338771 0.000000 1.230199 2.866135 4.617425 4.320774 1.389231 2.383673 2.541511 3.113067 1.525220 2.415787 3.652416 0.000000 4.534080 6.366267 6.639717 7.028897 3.805642 4.365456 2.514272 1.531295 3.025475 4.852958 5.349630 3.683558 0.000000 4.775318 6.999810 7.887238 8.002660 5.213868 5.002351 2.555758 1.529292 3.944374 6.147200 6.823310 4.512602 2.501981 0.000000 2.852969 1.220144 2.276551 1.400443 2.496326 5.003407 5.477870 5.661916 4.478335 1.486005 2.266709 3.000490 6.066457 6.974665 0.000000 5.211222 3.056504 2.487452 1.417271 4.910477 7.407528 7.971813 8.057036 6.989435 3.669630 3.595870 5.514125 8.421596 9.290809 2.517165 0.000000 5.114442 4.845480 2.516117 3.682886 3.119861 6.399683 6.073185 5.539404 5.275151 2.537675 1.491684 4.417370 5.032486 6.832814 3.732457 4.941248 0.000000 5.803933 4.653484 1.459623 2.463580 4.764059 8.024204 7.785706 7.291986 7.073296 3.507787 2.483196 5.738474 7.309701 8.411748 3.512562 3.122938 3.052778 0.000000 5.231047 3.005391 3.741529 2.441346 5.503559 7.481411 8.188707 8.437578 7.263814 4.434753 4.687669 5.793226 9.012055 9.595780 3.018405 1.398303 6.121566 4.353372 0.000000 6.517487 4.382978 2.909007 2.441642 5.909831 8.586986 9.162542 9.164367 8.131079 4.611535 4.192321 6.695151 9.377001 10.421651 3.717311 1.398416 5.296679 3.181570 2.415901 0.000000 6.540329 4.305142 4.901457 3.718188 6.866459 8.704915 9.526971 9.814598 8.588574 5.793731 5.963737 7.141459 10.405920 10.949471 4.393673 2.421995 7.351387 5.335260 1.394914 2.789580 0.000000 7.608382 5.358263 4.299603 3.718272 7.196028 9.671452 10.375789 10.445857 9.333372 5.929983 5.582640 7.890594 10.723365 11.679863 4.900069 2.422003 6.679986 4.431135 2.789672 1.394723 2.415867 0.000000 7.618320 5.326758 5.125271 4.214035 7.608931 9.724167 10.538761 10.737280 9.536199 6.427812 6.337381 8.084022 11.187982 11.918996 5.172520 2.796764 7.590623 5.367201 2.416087 2.415838 1.394918 1.394769 0.000000 2.788361 5.152991 7.131332 6.822394 4.018859 2.676571 1.098933 2.152136 2.169898 5.066815 6.168898 2.782589 3.454359 2.754253 5.535957 7.954148 6.682144 8.018054 7.995409 9.227265 9.288336 10.367537 10.394914 0.000000 4.016691 6.236167 7.849464 7.751774 4.412432 2.676034 1.098637 2.167026 2.163515 5.681544 6.678857 3.480815 2.780944 2.771447 6.470165 8.979818 6.882893 8.794965 9.191558 10.154977 10.516423 11.367939 11.531225 1.757692 0.000000 3.097429 5.069441 5.765708 5.882030 3.281760 4.164304 2.167315 1.096908 2.840438 4.060094 4.737758 2.778439 2.145331 2.132750 4.900498 7.192545 4.923719 6.355343 7.586495 8.297624 8.961368 9.570733 9.865561 2.481317 3.068405 0.000000 3.300164 4.841773 6.004219 6.038431 2.461597 2.072249 2.181154 2.881489 1.093639 3.809219 4.747071 2.174199 2.722462 4.288741 4.828884 7.294362 4.925231 7.126913 7.737236 8.313000 9.068285 9.564072 9.901417 3.082485 2.507489 3.249633 0.000000 4.239951 5.767152 5.814768 6.272998 3.003869 4.140470 2.840443 2.190295 2.761276 4.034708 4.468822 3.216769 1.092952 3.463342 5.357716 7.673070 4.103343 6.573234 8.356364 8.558139 9.743417 9.916839 10.449522 3.822748 3.258961 2.455113 2.223639 0.000000 5.294337 7.025004 6.863660 7.406857 4.488898 5.438955 3.473738 2.173121 4.063994 5.346439 5.617938 4.522391 1.095909 2.670286 6.595545 8.814024 5.097988 7.332306 9.485872 9.694865 10.878174 11.060729 11.598046 4.295269 3.747014 2.531953 3.763169 1.754098 0.000000 5.203349 7.101682 7.553244 7.914641 4.506142 4.406730 2.725946 2.183816 3.288864 5.670618 6.222482 4.299719 1.095386 2.842215 6.886743 9.295037 5.863070 8.298164 9.859033 10.252762 11.245874 11.592419 12.044193 3.736040 2.544046 3.067829 2.834647 1.775040 1.769200 0.000000 5.423884 7.501523 7.957061 8.216237 5.650657 5.942210 3.508365 2.176242 4.758813 6.442502 6.927531 5.150993 2.749437 1.095093 7.329589 9.523422 6.783706 8.305392 9.919429 10.580841 11.274083 11.860044 12.175350 3.751983 3.785253 2.464387 4.993420 3.705057 2.460255 3.223475 0.000000 4.645733 6.914085 8.127034 8.080231 5.557566 5.124012 2.800196 2.171312 4.241416 6.413915 7.185329 4.663886 3.462430 1.094996 7.029552 9.283710 7.388691 8.637838 9.439250 10.485935 10.749576 11.679274 11.798643 2.547267 3.106263 2.480669 4.817838 4.318542 3.694439 3.834596 1.769890 0.000000 5.498727 7.778350 8.762037 8.886539 5.859554 5.166800 2.831290 2.179677 4.267444 6.916574 7.624437 5.133712 2.766547 1.095299 7.800452 10.187140 7.556781 9.353415 10.489407 11.317932 11.846114 12.585480 12.826351 3.134811 2.600438 3.059065 4.492500 3.813825 2.993113 2.667563 1.773485 1.772044 0.000000 3.192259 3.880018 4.016276 4.317804 1.016032 3.597163 3.595654 3.625854 2.514185 2.024415 2.690469 2.071218 3.303824 5.141658 3.379075 5.655773 2.862800 5.122699 6.377234 6.517731 7.726001 7.842198 8.373007 4.309695 4.310790 3.375549 2.115475 2.336114 3.962868 3.921354 5.519926 5.672756 5.678538 0.000000 3.851037 5.518843 7.700481 7.361825 4.199674 1.019705 2.640886 4.096344 2.044347 5.450057 6.629212 3.289291 4.482423 5.085314 5.994564 8.405010 7.098584 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5.337440 2.456066 2.452541 1.414742 1.414156 0.000000 2.890903 6.151688 6.834158 7.026768 3.786238 2.773424 1.108730 2.189336 2.169217 4.906655 5.588386 2.721598 3.528172 2.704841 5.957036 8.200232 5.639263 8.096383 8.913539 8.860187 10.145152 10.107990 10.702314 0.000000 4.112147 6.296752 7.803731 7.708597 4.321847 2.727020 1.111194 2.178004 2.171867 5.648176 6.625995 3.478472 2.794920 2.798095 6.443212 8.816021 6.932381 9.113763 9.277844 9.651549 10.484293 10.823980 11.212199 1.784695 0.000000 3.509945 4.227047 5.433859 5.276856 2.851549 4.259265 2.175426 1.110139 2.874437 3.649718 4.555011 2.808175 2.169593 2.161071 4.213107 6.203678 5.201110 6.879344 6.824792 6.835094 7.931557 7.952089 8.453049 2.542920 3.087342 0.000000 3.321452 4.386994 6.212834 5.943683 2.538686 2.110005 2.193386 2.875260 1.107469 3.930203 5.109871 2.180327 2.852623 4.321806 4.591310 7.111100 5.696928 7.419780 7.420955 8.178684 8.714185 9.370557 9.616942 3.084889 2.538963 3.165304 0.000000 4.750435 3.670381 6.324748 5.685017 3.218689 4.279949 2.895218 2.225428 2.951242 4.263930 5.583632 3.553098 1.105695 3.523191 4.321269 6.503003 6.550646 7.711246 6.619331 7.504499 7.709289 8.486974 8.586041 3.918371 3.217043 2.526191 2.294596 0.000000 5.749573 4.514057 6.998014 6.345550 4.423677 5.601598 3.536519 2.198220 4.234105 5.231969 6.411361 4.728762 1.105386 2.748925 5.159699 6.928600 7.379949 8.462910 7.078269 7.695740 7.967873 8.531188 8.662283 4.364560 3.794625 2.534392 3.872014 1.776544 0.000000 5.621924 5.426907 7.900661 7.362817 4.677013 4.634060 2.819216 2.197351 3.547663 5.829614 7.063868 4.585307 1.107657 2.833238 6.034739 8.157433 7.849457 9.319562 8.301613 9.054053 9.317475 10.001219 10.128898 3.807740 2.579069 3.097035 3.119397 1.787791 1.788891 0.000000 5.768666 6.188540 7.615011 7.366729 5.346243 6.045317 3.509937 2.203358 4.836965 6.076975 6.904237 5.201015 2.778593 1.105947 6.402593 8.013890 7.494798 9.080228 8.526602 8.442991 9.396054 9.335772 9.786835 3.733647 3.812607 2.513789 5.046114 3.784006 2.525881 3.183362 0.000000 4.798277 6.725583 7.532561 7.595514 5.125780 5.175490 2.778128 2.205627 4.233597 5.945786 6.584231 4.560880 3.513546 1.106058 6.661473 8.471599 6.827275 8.919861 9.185779 8.878785 10.201382 9.940874 10.563017 2.482060 3.163456 2.512879 4.811979 4.391770 3.770637 3.851488 1.789304 0.000000 5.691661 6.968524 8.520021 8.335129 5.634993 5.223192 2.804365 2.199813 4.313287 6.673706 7.580863 5.136086 2.814012 1.107589 7.207502 9.169761 8.014477 9.956223 9.647644 9.756246 10.641139 10.752515 11.171121 3.052636 2.609819 3.093134 4.575556 3.857183 3.110271 2.655792 1.787748 1.788715 0.000000 3.238452 2.311049 4.227781 3.777503 1.030793 3.773905 3.418878 3.299390 2.559306 2.020791 3.383406 2.071139 3.240675 4.808819 2.401569 4.915323 4.406504 5.499801 5.274539 6.010326 6.591651 7.196662 7.454979 4.090363 4.216061 2.856852 2.196068 2.431408 3.803134 4.065382 5.182388 5.257070 5.463015 0.000000 3.733493 6.813031 7.942001 8.011535 4.438029 1.024821 2.726636 4.199396 2.107446 5.776341 6.619162 3.343625 4.675221 5.147616 6.786030 9.305439 6.665757 8.999642 9.768946 10.278738 11.107449 11.561412 11.946431 3.001911 2.479560 4.731217 2.539096 4.545072 5.774853 4.533147 6.166081 5.295398 5.073972 4.522041 0.000000 2.348525 6.504979 6.863736 7.200883 3.782976 1.027693 2.945201 4.377384 2.084884 4.913049 5.464452 2.481355 5.210975 5.371198 6.162322 8.575507 5.233617 7.806335 9.238368 9.435677 10.613237 10.789068 11.330656 2.781476 3.281210 4.535795 2.956728 5.031915 6.235275 5.405690 6.362732 5.258966 5.602969 4.248442 1.709543 0.000000 3.654958 5.549532 2.918434 4.130977 4.091760 6.067115 6.663463 7.000196 5.761894 3.293653 2.167918 4.268744 7.781976 8.085109 4.348705 5.357748 1.107599 2.915017 6.469371 5.764634 7.706749 7.127469 7.998952 6.447915 7.668210 6.169397 6.244398 7.295093 8.273800 8.651967 8.526479 7.833318 8.959993 5.012860 7.082227 5.602761 0.000000 2.066858 5.272947 3.414302 4.430547 3.138531 4.761641 5.072947 5.483495 4.384865 2.813734 2.128799 2.913190 6.466590 6.467307 4.201440 5.760137 1.100548 4.081709 6.873058 6.212569 8.161674 7.619830 8.496198 4.735071 6.092250 4.714319 5.067059 6.154363 7.023979 7.291409 6.995688 6.138868 7.315580 4.165456 5.740676 4.239729 1.788253 0.000000 3.748609 5.649756 2.753602 4.093306 4.274670 6.501106 6.447599 6.525354 5.944921 3.409425 2.159510 4.432613 7.483549 7.353327 4.423400 5.160808 1.105661 3.118438 6.469456 5.229152 7.592356 6.576436 7.647757 6.091640 7.528301 5.572106 6.544288 7.208159 7.822627 8.431472 7.664521 6.971434 8.328519 5.217883 7.472717 6.010489 1.789142 1.800478 0.000000 5.659813 5.607446 2.106552 3.379811 5.339269 8.143490 8.259106 8.167537 7.518916 4.047193 2.761393 5.995864 8.774881 9.170012 4.371249 4.039755 2.694558 1.100302 5.271800 3.990208 6.221410 5.183144 6.190244 8.146240 9.332667 7.159464 7.823261 8.270399 8.982288 9.786546 9.330647 8.988490 10.171824 6.054404 9.160822 7.821794 2.499685 3.791493 2.520331 0.000000 6.685645 5.082704 2.123716 2.697294 5.739531 8.959097 8.867535 8.531733 8.143332 4.335851 3.421981 6.712054 8.870323 9.571762 4.034811 2.758440 4.032128 1.100275 3.860993 2.616695 4.615039 3.638659 4.528736 8.939891 9.922697 7.504630 8.234147 8.288008 8.910796 9.918545 9.570095 9.558808 10.586013 6.202433 9.954618 8.819384 3.990454 5.101793 3.978391 1.786696 0.000000 5.824623 4.828669 2.156774 2.825039 5.001009 7.884426 8.264246 8.213885 7.284156 3.732563 2.868460 5.872124 8.546099 9.427463 3.741455 3.525792 3.337253 1.108096 4.406133 4.003881 5.465050 5.141225 5.780850 8.365635 9.266043 7.294212 7.360364 7.845811 8.795279 9.508738 9.616451 9.435319 10.356662 5.521855 8.893543 7.733311 2.937189 4.319701 3.716703 1.803295 1.799099 0.000000 7.264464 2.538608 4.046086 2.663998 5.119578 8.416814 8.034764 7.377501 7.317516 4.285726 4.809195 6.497336 6.898479 8.591645 2.862319 2.175441 6.255449 4.616108 1.092501 3.446703 2.185388 3.924726 3.451005 8.637900 8.832406 6.644015 6.817585 6.080167 6.733992 7.802460 8.427997 9.093122 9.394048 4.762208 9.200477 8.795221 6.524256 6.866840 6.740542 5.690444 4.453215 4.581073 0.000000 6.918139 4.748740 2.628824 2.705668 5.777033 9.209488 8.441447 7.726527 8.109423 4.474079 3.879928 6.803572 8.041369 8.503987 3.923376 2.179702 4.757439 2.942519 3.449320 1.094947 3.920253 2.183576 3.447478 8.527974 9.499543 6.646070 8.197621 7.668856 7.819309 9.144219 8.256184 8.519036 9.570468 6.102557 10.126389 9.152945 5.240749 5.650055 4.458070 3.401914 2.395724 3.896608 4.344021 0.000000 9.592025 4.798782 5.864528 4.616007 7.482386 10.838744 10.197028 9.316161 9.657828 6.583356 6.918367 8.857881 8.741476 10.332869 5.150866 3.431033 8.313211 6.172898 2.167406 3.921638 1.095391 3.438065 2.180093 10.795130 10.979201 8.564408 9.143977 8.049659 8.323204 9.633747 9.949551 10.861464 11.150197 7.105932 11.592764 11.223502 8.591829 9.039854 8.582483 7.200965 5.587957 6.288914 2.509758 5.015404 0.000000 9.340530 6.270124 4.988175 4.641330 7.957811 11.476478 10.542590 9.622970 10.286246 6.714142 6.307464 9.096218 9.698600 10.293023 5.816573 3.435976 7.248921 5.025040 3.927973 2.170126 3.438868 1.095621 2.180619 10.728463 11.546072 8.593064 10.230344 9.333713 9.257533 10.779282 9.841535 10.416963 11.332603 8.079971 12.353925 11.515180 7.651122 8.153798 6.931134 5.550871 4.112950 5.785582 5.020231 2.508361 4.347252 0.000000 10.465253 6.296106 6.225949 5.352054 8.647777 12.175936 11.298582 10.308063 10.942359 7.542311 7.506760 9.950137 10.001016 11.102471 6.285932 3.923328 8.716854 6.335035 3.447161 3.444533 2.182369 2.181531 1.095152 11.712053 12.190749 9.409474 10.631174 9.497463 9.477418 10.994210 10.598765 11.459620 12.036942 8.487870 12.990652 12.406687 9.051948 9.570362 8.667536 7.150600 5.458577 6.769851 4.356518 4.353225 2.515055 2.515459 0.000000 0.4344855 0.1285458 0.1112663 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= 263 263 263 263 263 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 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 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= 17391 NPrTT= 88126 LenC2= 14638 LenP2D= 45112. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 9.29D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 265 265 265 265 265 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1029.63823963828 -1028.55739762813 1.080842010143 -1029.71557141143 -1.158173783294 -1030.21637387878 -0.500802467353 -1030.21986601011 -0.003492131334 -1030.25365067431 -0.033784664198 -1030.25526126645 -0.001610592137 -1030.25561215662 -0.000350890173 -1030.25566352600 -0.000051369378 -1030.25566832778 -0.000004801776 -1030.25592742705 -0.000259099273 -1030.25592608556 0.000001341486 -1030.25592824079 -0.000002155225 -1030.25592829267 -0.000000051887 -1030.25592850674 -0.000000214065 -1030.25592851541 -0.000000008671 -1030.25592851550 -0.000000000092 -1030.25592851562 -0.000000000122 -1030.25592851564 -0.000000000018 -1030.25592852 19 1.026812668486e+03 -6.315788658255e+03 2.301554667819e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114883. IVT= 253832 IEndB= 253832 NGot= 983040000 MDV= 230783798 LenX= 230783798 LenY= 230706073 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.04200598e-01 -2.77233880e+00 2.14924723e-04 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 8 8 7 7 7 7 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 1 0.004383813 0.019935937 0.033064463 -0.027130905 0.063168463 -0.000948086 -0.027670932 -0.009975137 -0.018198078 -0.003537280 0.001934082 0.015151440 0.024201938 0.001710422 -0.007964360 0.002113621 0.011493110 -0.013989267 -0.000910558 -0.013638338 0.014886538 0.004687339 -0.001116537 -0.006973063 0.005939321 0.011215833 0.004958906 -0.042820980 0.017102945 0.019771369 0.006996355 -0.037608488 -0.002611269 0.025316243 -0.017422315 -0.019448211 -0.000439280 -0.007227677 0.003355122 -0.001370548 0.003955866 0.001642629 0.029038160 -0.023986542 -0.015345250 0.011925449 -0.010477014 -0.000570945 -0.006804868 -0.002674832 0.001974697 0.003834402 -0.007701923 0.007432228 0.008176204 0.017034547 0.011360882 -0.007296102 -0.014296545 -0.007602570 -0.000972734 0.003267590 0.000105397 -0.004908148 -0.002943397 -0.001211245 -0.016048432 0.005757642 0.000511954 -0.004957397 0.006317162 0.001382329 0.006261903 0.000263767 -0.005036636 -0.008050704 0.000648402 0.002634118 0.001392443 -0.005289673 -0.004581089 -0.005565652 -0.001660949 -0.006600338 0.001625793 -0.006504578 0.002865980 0.005638853 0.001654880 -0.004191052 0.000682094 -0.005920411 0.003619021 0.000094967 0.005330702 0.005304387 0.007085958 0.000904159 -0.002854599 0.004725367 0.001501298 -0.005979772 0.007830031 0.001051362 -0.010271536 -0.010600594 0.006639660 0.007017496 0.001670509 -0.007312230 0.004516472 0.004975898 0.002262014 -0.001017189 -0.002758934 -0.005656208 -0.004489600 0.000015241 -0.004344320 -0.003603977 -0.004393135 0.006097213 -0.003457471 0.004730236 -0.001982771 0.008979306 0.007906141 -0.000839766 -0.001591039 0.005306050 -0.004319021 -0.002309676 0.000345710 0.005655300 0.002054435 -0.004251994 -0.004239832 -0.002066609 -0.006410859 0.002236147 0.000323760 0.063168463 0.011791647 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1030.31640379794 -1030.31643047667 -0.000026678725 -1030.31643026315 0.000000213520 -1030.31643056644 -0.000000303290 -1030.31643059605 -0.000000029612 -1030.31643060197 -0.000000005921 -1030.31643060262 -0.000000000650 -1030.31643060264 -0.000000000019 -1030.31643060266 -0.000000000020 -1030.31643060 9 1.025230998457e+03 -6.255882591892e+03 2.272235588082e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114883. IVT= 253832 IEndB= 253832 NGot= 983040000 MDV= 230783798 LenX= 230783798 LenY= 230706073 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= 38781 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 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 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 -18.739074 -18.738784 -14.082546 -14.081329 -14.045545 -13.963811 -10.003202 -10.002242 -9.966179 -9.963523 -9.952362 -9.948907 -9.935037 -9.918359 -9.917315 -9.914622 -9.912809 -9.912645 -9.899169 -9.897333 -9.889500 -9.878215 -9.877414 -0.988139 -0.951575 -0.930503 -0.863201 -0.820831 -0.799109 -0.774633 -0.745880 -0.722854 -0.693565 -0.686221 -0.666351 -0.644042 -0.636565 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44 45 46 47 O O N N N N 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 H -0.164660 -0.190678 -0.107662 -0.242209 -0.384284 -0.511696 -0.447264 -0.017727 -0.331394 -0.001781 0.273740 0.191016 -0.728527 -0.727208 0.136975 0.455547 -0.762819 -0.684798 -0.363422 -0.405758 -0.231143 -0.229637 -0.253144 0.226434 0.195674 0.232382 0.237197 0.191442 0.219432 0.218870 0.212734 0.224233 0.205771 0.290524 0.250653 0.274909 0.249316 0.221778 0.255743 0.243199 0.278242 0.238113 0.302230 0.260044 0.235278 0.231511 0.232828 0.00000 -13.96381 -10.00320 -10.00224 -9.96618 -9.96352 -9.95236 -9.94891 -9.93504 -9.91836 -9.91732 -9.91462 -9.91281 -9.91265 -9.89917 -9.89733 -9.88950 -9.87821 -9.87741 -0.98814 -0.95157 -0.93050 -0.86320 -0.82083 -0.79911 -0.77463 -0.74588 -0.72285 -0.69356 -0.68622 -0.66635 -0.64404 -0.63656 -0.60895 -0.60224 -0.57154 -0.56622 -0.55179 -0.53525 -0.50884 -0.50021 -0.48477 -0.47010 -0.46022 -0.44983 -0.44160 -0.43112 -0.41987 -0.40999 -0.39906 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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 H 1S|2S|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 1.13248 0.85922 0.96833 0.86328 1.30233 1.04924 1.03588 0.45162 0.35025 0.26369 1.13251 0.85919 0.96987 0.87100 1.25920 1.06136 1.05617 0.43449 0.36150 0.27973 1.15939 0.83080 0.83814 0.78502 0.96528 1.16008 0.87493 0.07084 0.37910 0.06741 1.15924 0.83090 0.82442 0.76360 1.02533 1.09337 0.93494 0.16118 0.33260 0.12667 1.15913 0.83108 0.82595 0.73562 0.96616 1.10910 1.05270 0.08963 0.37264 0.25144 1.15930 0.83114 0.83039 0.79050 0.99057 1.14991 0.93775 0.24226 0.45407 0.19935 1.17436 0.81412 0.72723 0.63046 0.87137 0.88337 0.88661 0.17541 0.11989 0.12597 1.17434 0.81419 0.72406 0.54622 0.89345 0.85777 0.85409 0.11880 0.02737 0.01906 1.17435 0.81403 0.72861 0.60509 0.84674 0.88897 0.85733 0.08119 0.16601 0.07905 1.17417 0.81409 0.74282 0.37834 0.83199 0.88736 0.91926 -0.00169 0.14429 0.07570 1.17439 0.81404 0.76380 0.29963 0.80093 0.83687 0.91594 -0.05870 0.13234 -0.02919 1.17454 0.81400 0.78844 0.27206 0.88137 0.77637 0.81854 0.12207 0.11711 0.07811 1.17427 0.81433 0.72499 0.69382 0.91521 0.89548 0.88949 0.22062 0.18866 0.18513 1.17427 0.81430 0.72498 0.69925 0.89866 0.88758 0.91143 0.19689 0.17751 0.22500 1.17443 0.81398 0.78169 0.21672 0.84060 0.81074 0.87415 0.15527 0.16926 0.10957 1.17437 0.81410 0.76448 0.31867 0.81158 0.92798 0.84076 0.02538 -0.14832 0.01757 1.17414 0.81429 0.72126 0.72442 0.98373 0.91231 0.85788 0.28127 0.18785 0.14257 1.17425 0.81433 0.73464 0.72525 0.85421 0.96359 0.87337 0.13480 0.22578 0.15226 1.17437 0.81407 0.75412 0.55138 0.86457 0.91306 0.84207 0.11961 0.19808 0.12892 1.17435 0.81409 0.75001 0.53741 0.87212 0.88789 0.86564 0.13042 0.13768 0.21450 1.17442 0.81413 0.75611 0.53166 0.85112 0.90353 0.84858 0.08803 0.06659 0.17988 1.17442 0.81415 0.75544 0.52737 0.85661 0.91341 0.83414 0.11836 0.13421 0.08235 1.17441 0.81418 0.75473 0.53563 0.87079 0.88739 0.84704 0.18160 0.01848 0.16540 0.51126 0.27096 0.51221 0.29956 0.51695 0.26537 0.51957 0.24667 0.51416 0.27546 0.51057 0.26860 0.50982 0.28634 0.51096 0.27469 0.51131 0.27208 0.50993 0.28670 0.48153 0.17342 0.50333 0.23878 0.49262 0.20582 0.50705 0.25837 0.49448 0.17011 0.50724 0.26108 0.51102 0.23415 0.51089 0.21963 0.50872 0.24959 0.50969 0.20774 0.51352 0.22211 0.51529 0.25432 0.51570 0.25502 0.51543 0.25282 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 O O N N N N 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 H -0.276314 -0.285041 -0.130988 -0.252254 -0.393446 -0.585242 -0.408791 -0.029350 -0.241374 0.033672 0.349968 0.157389 -0.701989 -0.709888 0.053583 0.453423 -0.799729 -0.652479 -0.360250 -0.384111 -0.214034 -0.210456 -0.249643 0.217782 0.188231 0.217673 0.233757 0.210377 0.220831 0.203841 0.214347 0.216608 0.203363 0.345044 0.257894 0.301552 0.234583 0.335406 0.231684 0.254827 0.269477 0.241688 0.282575 0.264375 0.230394 0.229281 0.231753 0.00000 -1.06442846e+00 -7.63727729e-01 3.52689486e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7055 -1.9412 0.8964 3.4484 -116.3354 -139.1433 -137.0658 4.8098 -9.4449 -3.8637 14.5128 -8.2951 -6.2176 4.8098 -9.4449 -3.8637 -91.3120 61.5458 -38.2357 -73.1348 18.4270 -58.0991 -97.0841 17.1895 -25.1668 0.0101 -9038.5979 -1005.3131 -2629.4847 -54.6878 -178.0701 -327.1086 -77.8066 -470.0868 -75.5489 -1775.6721 -1974.1769 -628.7043 -35.3895 -165.2744 -127.8462 0 -1030.3164306 8.048E-9 3.554E-5 10.7898791,-6.167218,-4.6226611,3.5759331,-7.0220568,-2.8725483 C01 [X(C17H24N4O2)] -1.0644285 -0.7637277 0.3526895 @ 0.000008431 0.000001140 -0.000027914 -0.000021808 -0.000049984 0.000053548 0.000070645 -0.000093182 -0.000065946 0.000006189 0.000008114 -0.000064138 -0.000061619 0.000045035 -0.000006617 -0.000025839 0.000106328 0.000094904 -0.000002182 0.000088534 0.000093624 -0.000034869 0.000000461 -0.000024165 0.000002021 -0.000151280 -0.000159370 -0.000024509 -0.000004142 -0.000047604 -0.000006335 0.000005602 0.000028617 -0.000010674 -0.000003051 0.000052406 0.000002863 -0.000020352 0.000014955 -0.000004140 -0.000001617 0.000003330 0.000004912 0.000061792 -0.000025719 0.000023661 0.000024295 0.000043779 0.000007974 0.000086213 -0.000000140 -0.000098012 0.000052305 0.000091437 -0.000016837 -0.000011803 -0.000023583 -0.000020322 0.000001770 -0.000012389 0.000014124 0.000001464 0.000009646 0.000011192 -0.000006539 0.000015529 0.000000360 -0.000007673 -0.000000325 0.000015050 -0.000006806 -0.000016729 -0.000000232 -0.000014616 0.000000279 0.000001055 -0.000005009 0.000002146 0.000012332 0.000013266 -0.000000942 0.000005317 -0.000010362 -0.000008387 -0.000002077 0.000003412 -0.000000438 0.000004926 -0.000003131 -0.000006384 -0.000000676 -0.000005188 0.000003806 -0.000002943 -0.000000276 0.000004005 0.000000018 0.000002613 0.000004860 0.000048008 -0.000018059 0.000032690 0.000023382 -0.000000222 -0.000021642 0.000014394 -0.000024026 0.000009058 0.000003301 -0.000008746 -0.000006815 0.000002977 -0.000032904 0.000001283 0.000012954 -0.000007543 0.000002443 0.000016177 0.000010556 -0.000010298 0.000008040 -0.000009123 0.000002470 0.000010084 -0.000002413 -0.000028612 0.000000699 -0.000002641 -0.000003373 0.000003134 -0.000002043 0.000000570 -0.000002757 -0.000009032 -0.000003956 0.000001041 -0.000000012 0.000001289 0.000000568 -0.000001121 -0.000001187 292.2074999999998 AuxInfo=1/0/N:13,14,17,18,23,21,22,19,20,7,8,11,16,9,10,12,15,6,5,3,4,1,2/E:(1,2)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,13.3,15.3,16.3,17.3,22.1,23.1/rA:47O1O1NNNNCCCC3C3C3CCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;;s7;s6s7;s5;s3s10;s1s5s9;s8;s8;s2s4s10;s4;s11;s3;s16;s16;s19;s20;s21s22;s7;s7;s8;s9;s13;s13;s13;s14;s14;s14;s5;s6;s6;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000173884 EM64L-G09RevD.01 23-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C17H24N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 292.2074999999998 0 1 AuxInfo=1/0/N:13,14,17,18,23,21,22,19,20,7,8,11,16,9,10,12,15,6,5,3,4,1,2/E:(1,2)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,13.3,15.3,16.3,17.3,22.1,23.1/rA:47O1O1NNNNCCCC3C3C3CCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;;s7;s6s7;s5;s3s10;s1s5s9;s8;s8;s2s4s10;s4;s11;s3;s16;s16;s19;s20;s21s22;s7;s7;s8;s9;s13;s13;s13;s14;s14;s14;s5;s6;s6;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6332.inp" -scrdir="/scratch/" chk=000173884-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 000173884 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 16 16 14 14 14 14 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 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 2 2 2 2 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 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| 0.000411 0.000068 0.051919 0.014466 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.263654e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1928.0995836212 278 648 278 85 85 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 0 292.2074999999998 AuxInfo=1/0/N:13,14,17,18,23,21,22,19,20,7,8,11,16,9,10,12,15,6,5,3,4,1,2/E:(1,2)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,13.3,15.3,16.3,17.3,22.1,23.1/rA:47O1O1NNNNCCCC3C3C3CCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;;s7;s6s7;s5;s3s10;s1s5s9;s8;s8;s2s4s10;s4;s11;s3;s16;s16;s19;s20;s21s22;s7;s7;s8;s9;s13;s13;s13;s14;s14;s14;s5;s6;s6;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.121602 0.000000 4.706642 3.561985 0.000000 5.245879 2.412095 1.433586 0.000000 2.344450 2.825745 3.684399 3.588805 0.000000 2.793553 6.070732 6.964707 7.095246 3.552473 0.000000 3.174939 5.503094 6.744657 6.718658 3.379118 2.544070 0.000000 3.951896 4.893525 6.444164 6.228047 3.461595 3.956167 1.552453 0.000000 2.448665 4.859884 6.069889 6.046272 2.466837 1.476321 1.566329 2.658044 0.000000 3.026512 2.460200 2.282759 2.295573 1.409294 4.839417 4.642981 4.501659 3.847874 0.000000 3.293261 3.563934 1.425121 2.304758 2.602593 5.628362 5.565720 5.498557 4.826889 1.389953 0.000000 1.272485 4.181240 4.646172 4.828520 1.380149 2.416951 2.537357 3.174533 1.540994 2.542083 3.336666 0.000000 4.978652 4.492027 6.862553 6.326657 3.829667 4.532864 2.578171 1.548915 3.214691 4.868955 6.085865 3.922834 0.000000 5.023893 6.201108 7.528254 7.386452 4.893524 5.076502 2.535903 1.548355 3.984282 5.800393 6.638786 4.502913 2.540508 0.000000 4.444852 1.273742 2.326678 1.418202 2.411668 5.923023 5.512119 5.054468 4.802101 1.468694 2.332691 3.759980 5.037247 6.337238 0.000000 6.618228 3.052127 2.491736 1.428859 4.882773 8.423156 7.850573 7.159859 7.295907 3.668367 3.647074 6.160259 7.109995 8.206946 2.539928 0.000000 3.035188 5.017782 2.516577 3.717474 3.445464 5.663595 5.879110 6.086033 5.162044 2.651523 1.500995 3.628424 6.940747 7.097438 3.816910 4.974215 0.000000 5.699816 4.747913 1.484489 2.466017 4.929163 7.991362 8.061582 7.875621 7.265131 3.561186 2.514898 5.800122 8.301309 8.968639 3.575893 3.082161 3.015569 0.000000 7.496879 3.066098 3.742371 2.451217 5.492032 8.947129 8.408458 7.663855 7.802029 4.474060 4.751446 6.852156 7.326521 8.767213 3.094262 1.417842 6.155680 4.231108 0.000000 7.311025 4.308666 2.935670 2.474918 5.853120 9.382292 8.638436 7.865630 8.238416 4.578708 4.241113 7.021838 7.969185 8.729490 3.697243 1.418724 5.339831 3.265326 2.461494 0.000000 8.843388 4.327951 4.909936 3.739909 6.846919 10.307688 9.632901 8.766045 9.119946 5.833917 6.037166 8.203187 8.356207 9.760252 4.458458 2.440902 7.395626 5.227894 1.410596 2.826285 0.000000 8.692290 5.282461 4.331578 3.758048 7.143593 10.690450 9.842499 8.953596 9.500452 5.918399 5.649198 8.350292 8.933360 9.740142 4.898475 2.445170 6.737254 4.482566 2.832397 1.411076 2.443597 0.000000 9.384701 5.298787 5.155351 4.256920 7.580416 11.116305 10.301275 9.369732 9.902841 6.454756 6.421475 8.880248 9.115920 10.224381 5.213983 2.828179 7.653813 5.337440 2.456066 2.452541 1.414742 1.414156 0.000000 2.890902 6.151688 6.834159 7.026768 3.786238 2.773424 1.108730 2.189337 2.169217 4.906656 5.588386 2.721598 3.528173 2.704841 5.957037 8.200233 5.639263 8.096383 8.913540 8.860187 10.145152 10.107990 10.702314 0.000000 4.112147 6.296752 7.803731 7.708597 4.321847 2.727021 1.111194 2.178004 2.171868 5.648176 6.625995 3.478472 2.794921 2.798095 6.443211 8.816022 6.932382 9.113762 9.277844 9.651549 10.484293 10.823980 11.212199 1.784695 0.000000 3.509945 4.227047 5.433859 5.276856 2.851549 4.259266 2.175426 1.110138 2.874437 3.649718 4.555011 2.808175 2.169593 2.161070 4.213107 6.203679 5.201111 6.879344 6.824792 6.835094 7.931558 7.952089 8.453049 2.542920 3.087342 0.000000 3.321451 4.386994 6.212834 5.943682 2.538686 2.110005 2.193386 2.875260 1.107468 3.930204 5.109871 2.180327 2.852623 4.321805 4.591310 7.111101 5.696928 7.419780 7.420956 8.178683 8.714186 9.370557 9.616943 3.084889 2.538963 3.165304 0.000000 4.750435 3.670381 6.324748 5.685016 3.218688 4.279949 2.895218 2.225428 2.951242 4.263930 5.583632 3.553098 1.105694 3.523191 4.321269 6.503004 6.550646 7.711245 6.619332 7.504498 7.709290 8.486974 8.586042 3.918371 3.217043 2.526190 2.294596 0.000000 5.749572 4.514057 6.998013 6.345549 4.423676 5.601598 3.536519 2.198220 4.234104 5.231968 6.411360 4.728762 1.105386 2.748925 5.159699 6.928600 7.379948 8.462909 7.078269 7.695739 7.967872 8.531188 8.662282 4.364560 3.794625 2.534391 3.872014 1.776544 0.000000 5.621924 5.426907 7.900661 7.362816 4.677013 4.634060 2.819216 2.197351 3.547663 5.829614 7.063868 4.585308 1.107657 2.833238 6.034738 8.157434 7.849457 9.319561 8.301613 9.054053 9.317476 10.001219 10.128899 3.807741 2.579069 3.097035 3.119397 1.787790 1.788891 0.000000 5.768665 6.188540 7.615010 7.366729 5.346243 6.045317 3.509936 2.203358 4.836964 6.076975 6.904237 5.201015 2.778593 1.105947 6.402593 8.013890 7.494798 9.080228 8.526602 8.442991 9.396054 9.335772 9.786835 3.733647 3.812606 2.513789 5.046114 3.784006 2.525881 3.183362 0.000000 4.798277 6.725584 7.532561 7.595514 5.125780 5.175491 2.778128 2.205628 4.233596 5.945787 6.584231 4.560880 3.513546 1.106058 6.661474 8.471600 6.827275 8.919861 9.185779 8.878785 10.201383 9.940874 10.563018 2.482060 3.163456 2.512879 4.811978 4.391770 3.770637 3.851488 1.789304 0.000000 5.691660 6.968524 8.520020 8.335128 5.634993 5.223193 2.804365 2.199814 4.313287 6.673705 7.580863 5.136086 2.814012 1.107588 7.207502 9.169761 8.014477 9.956223 9.647644 9.756245 10.641139 10.752515 11.171121 3.052636 2.609819 3.093133 4.575555 3.857183 3.110271 2.655793 1.787747 1.788715 0.000000 3.238453 2.311049 4.227781 3.777502 1.030794 3.773906 3.418879 3.299390 2.559306 2.020791 3.383406 2.071139 3.240675 4.808820 2.401568 4.915324 4.406505 5.499800 5.274539 6.010325 6.591651 7.196661 7.454980 4.090363 4.216061 2.856853 2.196068 2.431408 3.803133 4.065382 5.182388 5.257070 5.463016 0.000000 3.733493 6.813031 7.942002 8.011535 4.438029 1.024822 2.726636 4.199397 2.107447 5.776342 6.619163 3.343626 4.675222 5.147617 6.786031 9.305440 6.665758 8.999642 9.768947 10.278738 11.107450 11.561412 11.946432 3.001911 2.479561 4.731217 2.539097 4.545073 5.774853 4.533148 6.166081 5.295398 5.073972 4.522041 0.000000 2.348525 6.504978 6.863736 7.200883 3.782976 1.027693 2.945201 4.377383 2.084884 4.913050 5.464452 2.481355 5.210975 5.371198 6.162323 8.575508 5.233618 7.806335 9.238368 9.435677 10.613238 10.789068 11.330657 2.781475 3.281209 4.535795 2.956727 5.031915 6.235274 5.405690 6.362732 5.258966 5.602969 4.248442 1.709543 0.000000 3.654959 5.549532 2.918435 4.130978 4.091760 6.067115 6.663463 7.000196 5.761894 3.293654 2.167919 4.268744 7.781977 8.085109 4.348706 5.357749 1.107599 2.915017 6.469372 5.764634 7.706750 7.127470 7.998952 6.447915 7.668210 6.169398 6.244399 7.295094 8.273799 8.651968 8.526479 7.833318 8.959993 5.012861 7.082228 5.602762 0.000000 2.066858 5.272947 3.414303 4.430547 3.138531 4.761641 5.072947 5.483495 4.384865 2.813734 2.128799 2.913190 6.466590 6.467307 4.201440 5.760137 1.100549 4.081709 6.873058 6.212568 8.161674 7.619830 8.496199 4.735071 6.092250 4.714320 5.067058 6.154362 7.023978 7.291408 6.995688 6.138867 7.315580 4.165456 5.740676 4.239729 1.788253 0.000000 3.748610 5.649756 2.753602 4.093306 4.274671 6.501107 6.447600 6.525355 5.944921 3.409425 2.159511 4.432613 7.483549 7.353327 4.423401 5.160808 1.105661 3.118437 6.469456 5.229151 7.592356 6.576436 7.647757 6.091641 7.528301 5.572107 6.544288 7.208160 7.822626 8.431473 7.664521 6.971435 8.328520 5.217884 7.472718 6.010490 1.789142 1.800479 0.000000 5.659814 5.607446 2.106553 3.379812 5.339269 8.143490 8.259106 8.167538 7.518916 4.047193 2.761393 5.995864 8.774882 9.170012 4.371249 4.039755 2.694558 1.100303 5.271800 3.990208 6.221410 5.183144 6.190245 8.146240 9.332668 7.159465 7.823262 8.270399 8.982288 9.786546 9.330647 8.988490 10.171824 6.054405 9.160823 7.821795 2.499685 3.791494 2.520331 0.000000 6.685646 5.082704 2.123716 2.697295 5.739531 8.959097 8.867535 8.531733 8.143331 4.335851 3.421981 6.712054 8.870323 9.571762 4.034812 2.758440 4.032127 1.100276 3.860993 2.616695 4.615039 3.638659 4.528736 8.939891 9.922698 7.504631 8.234147 8.288008 8.910795 9.918545 9.570095 9.558808 10.586013 6.202433 9.954619 8.819384 3.990454 5.101794 3.978390 1.786696 0.000000 5.824624 4.828669 2.156774 2.825039 5.001009 7.884426 8.264247 8.213885 7.284156 3.732563 2.868460 5.872124 8.546099 9.427463 3.741455 3.525792 3.337253 1.108097 4.406133 4.003881 5.465050 5.141225 5.780851 8.365635 9.266043 7.294213 7.360364 7.845811 8.795279 9.508738 9.616451 9.435319 10.356662 5.521855 8.893543 7.733311 2.937190 4.319701 3.716703 1.803296 1.799099 0.000000 7.264464 2.538608 4.046086 2.663998 5.119578 8.416814 8.034764 7.377501 7.317516 4.285725 4.809196 6.497336 6.898479 8.591645 2.862319 2.175441 6.255449 4.616108 1.092501 3.446703 2.185389 3.924726 3.451006 8.637901 8.832405 6.644016 6.817585 6.080167 6.733991 7.802460 8.427997 9.093122 9.394048 4.762208 9.200478 8.795221 6.524257 6.866840 6.740542 5.690444 4.453215 4.581073 0.000000 6.918139 4.748740 2.628824 2.705668 5.777033 9.209489 8.441448 7.726527 8.109423 4.474079 3.879928 6.803572 8.041369 8.503988 3.923376 2.179701 4.757439 2.942519 3.449320 1.094946 3.920252 2.183576 3.447478 8.527974 9.499543 6.646070 8.197621 7.668856 7.819308 9.144219 8.256184 8.519037 9.570468 6.102557 10.126390 9.152946 5.240749 5.650055 4.458070 3.401914 2.395723 3.896608 4.344021 0.000000 9.592024 4.798782 5.864527 4.616006 7.482385 10.838743 10.197028 9.316160 9.657827 6.583355 6.918367 8.857880 8.741476 10.332869 5.150866 3.431033 8.313210 6.172897 2.167405 3.921638 1.095391 3.438064 2.180093 10.795130 10.979200 8.564408 9.143977 8.049659 8.323203 9.633746 9.949551 10.861464 11.150197 7.105932 11.592764 11.223502 8.591829 9.039854 8.582482 7.200965 5.587957 6.288914 2.509758 5.015403 0.000000 9.340530 6.270124 4.988175 4.641330 7.957811 11.476479 10.542590 9.622970 10.286246 6.714142 6.307464 9.096218 9.698600 10.293023 5.816573 3.435976 7.248920 5.025040 3.927973 2.170127 3.438867 1.095622 2.180618 10.728464 11.546072 8.593065 10.230344 9.333713 9.257533 10.779282 9.841535 10.416963 11.332603 8.079971 12.353926 11.515180 7.651123 8.153799 6.931134 5.550872 4.112950 5.785582 5.020232 2.508361 4.347252 0.000000 10.465254 6.296106 6.225949 5.352055 8.647778 12.175937 11.298583 10.308064 10.942359 7.542311 7.506761 9.950137 10.001016 11.102472 6.285933 3.923328 8.716854 6.335035 3.447162 3.444534 2.182369 2.181531 1.095152 11.712054 12.190749 9.409475 10.631175 9.497463 9.477418 10.994210 10.598766 11.459621 12.036942 8.487871 12.990653 12.406688 9.051949 9.570363 8.667537 7.150601 5.458577 6.769852 4.356519 4.353225 2.515055 2.515459 0.000000 C17H24N4O2 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 0 292.2074999999998 AuxInfo=1/0/N:13,14,17,18,23,21,22,19,20,7,8,11,16,9,10,12,15,6,5,3,4,1,2/E:(1,2)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,13.3,15.3,16.3,17.3,22.1,23.1/rA:47O1O1NNNNCCCC3C3C3CCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;;s7;s6s7;s5;s3s10;s1s5s9;s8;s8;s2s4s10;s4;s11;s3;s16;s16;s19;s20;s21s22;s7;s7;s8;s9;s13;s13;s13;s14;s14;s14;s5;s6;s6;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4344856 0.1285458 0.1112663 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= 17391 NPrTT= 88126 LenC2= 14638 LenP2D= 45112. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 9.29D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 264 265 265 265 265 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1029.76180863299 -1029.32679854118 0.435010091806 -1030.08969521462 -0.762896673442 -1030.19149561128 -0.101800396659 -1030.26187765686 -0.070382045578 -1030.31053768397 -0.048660027112 -1030.31545250517 -0.004914821196 -1030.31622709223 -0.000774587060 -1030.31637865998 -0.000151567750 -1030.31638381630 -0.000005156318 -1030.31629714006 0.000086676242 -1030.31629686882 0.000000271231 -1030.31629738710 -0.000000518279 -1030.31629788592 -0.000000498816 -1030.31629807969 -0.000000193773 -1030.31629808383 -0.000000004133 -1030.31629808402 -0.000000000199 -1030.31629808415 -0.000000000127 -1030.31629808412 0.000000000032 -1030.31629808 19 1.025231755145e+03 -6.255883849624e+03 2.272236212774e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=763115347. IVT= 254296 IEndB= 254296 NGot= 939524096 MDV= 187267430 LenX= 187267430 LenY= 187189705 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= 38781 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= 939523344 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=762874852. 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= 38781 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= 1.64D-14 1.00D-09 XBig12= 5.41D+02 1.21D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.64D-14 1.00D-09 XBig12= 1.67D+02 2.45D+00. 141 vectors produced by pass 2 Test12= 1.64D-14 1.00D-09 XBig12= 4.00D-01 5.08D-02. 141 vectors produced by pass 3 Test12= 1.64D-14 1.00D-09 XBig12= 1.32D-04 7.75D-04. 81 vectors produced by pass 4 Test12= 1.64D-14 1.00D-09 XBig12= 1.93D-08 1.33D-05. 8 vectors produced by pass 5 Test12= 1.64D-14 1.00D-09 XBig12= 2.37D-12 1.34D-07. 3 vectors produced by pass 6 Test12= 1.64D-14 1.00D-09 XBig12= 9.91D-16 1.89D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 656 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 231.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 308.487 24.894 215.332 -18.122 25.625 170.384 486.391 36.493 401.658 -57.823 106.215 338.233 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5152S 2017-09-23T08:35:52.000+02:00 -18.73907 -18.73878 -14.08254 -14.08133 -14.04554 -13.96380 -10.00319 -10.00223 -9.96616 -9.96352 -9.95234 -9.94891 -9.93504 -9.91835 -9.91730 -9.91462 -9.91281 -9.91265 -9.89915 -9.89733 -9.88950 -9.87821 -9.87739 -0.98814 -0.95157 -0.93050 -0.86320 -0.82083 -0.79910 -0.77463 -0.74588 -0.72284 -0.69356 -0.68622 -0.66635 -0.64404 -0.63657 -0.60895 -0.60223 -0.57153 -0.56622 -0.55179 -0.53524 -0.50883 -0.50021 -0.48477 -0.47010 -0.46021 -0.44983 -0.44160 -0.43112 -0.41987 -0.40999 -0.39905 -0.39735 -0.39543 -0.38880 -0.38618 -0.38334 -0.38053 -0.37379 -0.37007 -0.36391 -0.35857 -0.35168 -0.34449 -0.33583 -0.33375 -0.33013 -0.32582 -0.31894 -0.31410 -0.31243 -0.29488 -0.29029 -0.28043 -0.27873 -0.27412 -0.24885 -0.23656 -0.21769 -0.21022 -0.20325 -0.17986 -0.16822 -0.06681 -0.04664 -0.04358 -0.02018 0.04639 0.05452 0.05644 0.07627 0.07838 0.08543 0.08663 0.09692 0.09699 0.10608 0.11414 0.11646 0.12096 0.12554 0.12833 0.12908 0.13165 0.13844 0.13915 0.14625 0.15280 0.15342 0.15983 0.16206 0.16387 0.16893 0.17914 0.18176 0.18693 0.18969 0.19838 0.20113 0.20281 0.20611 0.20819 0.21320 0.21542 0.22275 0.22681 0.22806 0.23467 0.24032 0.24576 0.25647 0.26033 0.27146 0.27248 0.27727 0.27934 0.28721 0.29481 0.30025 0.30618 0.31600 0.32427 0.33100 0.33441 0.33791 0.34176 0.34392 0.34724 0.35207 0.35368 0.35721 0.36642 0.36938 0.37785 0.38295 0.38489 0.38718 0.39254 0.40116 0.41169 0.41397 0.41533 0.42857 0.43092 0.43233 0.43729 0.44731 0.45453 0.46152 0.47006 0.47410 0.47666 0.48494 0.48803 0.50004 0.50681 0.50979 0.52434 0.53509 0.55604 0.56364 0.57922 0.59517 0.60456 0.61405 0.62434 0.63092 0.64795 0.64880 0.65967 0.68455 0.69334 0.70300 0.71712 0.73165 0.74638 0.75853 0.78745 0.79439 0.81499 0.81572 0.83990 0.84816 0.86248 0.87972 0.89434 0.90221 0.91492 0.92737 0.93415 0.94307 0.95039 0.96269 0.97109 0.97295 0.98537 1.00259 1.01275 1.02132 1.02748 1.03667 1.05728 1.06045 1.06947 1.07843 1.09017 1.09378 1.10273 1.11444 1.11891 1.12403 1.12790 1.14903 1.15757 1.17270 1.18001 1.19570 1.22916 1.25615 1.26650 1.28858 1.30866 1.31500 1.32360 1.34595 1.38688 1.43278 1.47692 1.49447 1.53786 1.54580 1.72101 1.74398 22.29037 22.36623 22.44659 22.51936 22.53051 22.53675 22.54981 22.56843 22.62316 22.63252 22.63800 22.64393 22.66876 22.67059 22.68346 22.71926 22.76184 31.47306 31.50701 31.51520 31.52774 41.57071 41.57377 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 O O N N N N 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 H -0.276403 -0.285007 -0.131006 -0.252246 -0.393434 -0.585257 -0.409165 -0.028752 -0.241117 0.033363 0.350157 0.157563 -0.702225 -0.709731 0.053510 0.453385 -0.799727 -0.652353 -0.360206 -0.384191 -0.214069 -0.210425 -0.249638 0.217810 0.188213 0.217559 0.233706 0.210385 0.220862 0.203845 0.214285 0.216549 0.203301 0.345010 0.257869 0.301532 0.234580 0.335407 0.231684 0.254790 0.269453 0.241651 0.282607 0.264436 0.230417 0.229263 0.231760 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 O O N N N N C C C C C C C C C C C C C C C C C -0.276403 -0.285007 -0.131006 -0.252246 -0.048425 -0.025856 -0.003142 0.188807 -0.007411 0.033363 0.350157 0.157563 -0.067132 -0.075595 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