Gaussian 09 GINC-KIMIK2065 CBGUSER 000138527 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 252.18009999999987 0 1 AuxInfo=1/0/N:13,11,9,7,5,4,6,8,10,17,18,15,16,12,19,14,20,2,3,1/E:(10,11)(12,13)/CRV:10.3,11.3,12.3,13.3,15.3,16.3,17.3,19.1/rA:46OOO1CCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s1s10;s11;s1;s14;s14;s15;s16;s17s18;s2s3s19;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s15;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14160.inp" -scrdir="/scratch/" chk=000138527.chk nprocshared=4 mem=3GB #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 000138527 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 16 16 16 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 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 12 14 20 46 20 5 6 21 22 7 23 24 8 25 26 9 27 28 10 29 30 11 31 32 12 33 34 13 35 36 37 38 39 40 41 15 16 17 42 18 43 19 44 19 45 20 1.4202 1.371 1.3613 0.9809 1.2354 1.5313 1.5302 1.0971 1.0972 1.5302 1.0973 1.0971 1.531 1.0966 1.0967 1.5306 1.0967 1.0965 1.5315 1.0967 1.0968 1.5285 1.097 1.0968 1.5239 1.0973 1.0972 1.5203 1.0962 1.0962 1.0964 1.098 1.0946 1.0948 1.0945 1.395 1.3948 1.3948 1.0859 1.3949 1.0866 1.3948 1.087 1.3949 1.0863 1.4543 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 20 5 5 5 6 6 21 4 4 4 7 7 23 4 4 4 8 8 25 5 5 5 9 9 27 6 6 6 10 10 29 7 7 7 11 11 31 8 8 8 12 12 33 9 9 9 13 13 35 1 1 1 10 10 37 11 11 11 39 39 40 1 1 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 2 2 3 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 14 46 6 21 22 21 22 22 7 23 24 23 24 24 8 25 26 25 26 26 9 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 12 33 34 33 34 34 13 35 36 35 36 36 10 37 38 37 38 38 39 40 41 40 41 41 15 16 16 17 42 42 18 43 43 19 44 44 19 45 45 18 20 20 3 19 19 116.8505 111.8383 113.4274 108.9122 109.0702 109.4073 109.0579 106.7495 113.4317 108.7798 109.1714 109.1106 109.3864 106.7426 111.2076 109.4429 109.5551 109.742 109.613 107.1925 111.2002 109.4105 109.5763 109.5311 109.841 107.1937 111.2734 109.6682 109.5664 109.5975 109.4276 107.2182 111.3392 109.5255 109.6235 109.4548 109.6661 107.1367 112.2178 110.0583 110.1726 109.2788 109.0978 105.8068 111.4865 109.8922 109.8363 109.0627 109.2364 107.2251 109.9592 108.9702 111.5455 109.8357 107.3627 109.1457 110.9958 111.0142 110.2676 108.3045 108.0837 108.0682 120.0005 119.9952 120.0043 119.9923 122.3293 117.6544 120.0 120.2797 119.7202 120.0061 118.8909 121.102 119.9974 117.5757 122.4268 119.9999 119.9886 120.0115 122.095 112.4785 125.4264 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 12 12 46 46 6 6 6 21 21 21 22 22 22 5 5 5 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 8 8 8 33 33 33 34 34 34 9 9 9 35 35 35 36 36 36 1 1 16 16 1 1 15 15 14 14 42 42 14 14 43 43 15 15 44 44 16 16 45 45 17 17 18 18 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 12 12 12 14 14 20 20 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 10 37 38 15 16 3 19 7 23 24 7 23 24 7 23 24 8 25 26 8 25 26 8 25 26 9 27 28 9 27 28 9 27 28 10 29 30 10 29 30 10 29 30 11 31 32 11 31 32 11 31 32 12 33 34 12 33 34 12 33 34 13 35 36 13 35 36 13 35 36 1 37 38 1 37 38 1 37 38 39 40 41 39 40 41 39 40 41 17 42 17 42 18 43 18 43 19 44 19 44 19 45 19 45 18 20 18 20 17 20 17 20 2 3 2 3 -150.2007 89.3632 -31.2061 -30.0026 150.1034 -0.0301 -179.9679 -176.9476 -55.3297 60.7971 60.962 -177.4201 -61.2933 -55.1907 66.4272 -177.446 -178.7565 59.8302 -57.4299 -56.942 -178.3552 64.3847 59.4797 -61.9336 -179.1937 177.0338 55.9113 -61.3438 55.6009 -65.5215 177.2234 -60.8303 178.0472 60.7921 -178.783 59.7907 -57.6386 -57.5446 -178.9709 63.5997 59.9242 -61.5021 -178.9315 -178.4416 -57.2477 60.0327 -57.3898 63.8041 -178.9155 60.0903 -178.7158 -61.4353 178.6514 -59.4234 56.8768 -59.881 62.0441 178.3444 57.4258 179.351 -64.3487 178.6313 57.587 -60.1433 57.396 -63.6482 178.6215 -59.8679 179.0878 61.3576 179.1789 -60.9094 57.6512 56.8103 176.722 -64.7173 -58.4348 61.4769 -179.9624 60.1717 -60.3456 179.9168 -178.3013 61.1814 -58.5562 -61.4026 178.0802 58.3426 -179.8923 -1.7146 0.0017 178.1794 179.8943 -0.0901 0.0003 -179.9841 -0.0077 179.6139 -178.2693 1.3522 0.0037 -179.9955 179.9881 -0.011 0.0116 179.973 -179.6014 0.36 -0.0096 -179.971 179.9895 0.0281 179.9414 0.0061 -0.0972 179.9675 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 255 276 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 46 46 46 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= 14878 NPrTT= 74418 LenC2= 10282 LenP2D= 32015. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 5.80D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00196 0.00314 0.00350 0.00355 0.00365 0.00378 0.00387 0.00420 0.00485 0.00522 0.01370 0.01911 0.02016 0.02150 0.02155 0.02156 0.02158 0.02159 0.02165 0.02203 0.02295 0.02315 0.03451 0.03461 0.03465 0.03471 0.03512 0.03549 0.03611 0.03959 0.04732 0.04809 0.04812 0.04814 0.04823 0.04845 0.04884 0.04892 0.05465 0.05545 0.05613 0.05674 0.05801 0.08262 0.08325 0.08433 0.08444 0.08456 0.08460 0.08469 0.08495 0.10941 0.12141 0.12183 0.12279 0.12280 0.12292 0.12301 0.12312 0.12351 0.13822 0.14220 0.15487 0.16004 0.16010 0.16021 0.16049 0.16061 0.16304 0.20681 0.21485 0.21893 0.21908 0.21916 0.21930 0.21968 0.22051 0.22394 0.22674 0.23220 0.23567 0.24405 0.25165 0.25384 0.26796 0.29025 0.29311 0.29362 0.29392 0.29403 0.29528 0.29739 0.29894 0.30218 0.31680 0.33942 0.33956 0.33972 0.33991 0.34002 0.34005 0.34012 0.34018 0.34040 0.34044 0.34049 0.34052 0.34070 0.34089 0.34104 0.34123 0.34153 0.34231 0.34280 0.34328 0.34878 0.35177 0.35236 0.35297 0.35761 0.36742 0.39698 0.42349 0.42888 0.46053 0.46458 0.46763 0.48325 0.50762 0.51212 0.53100 0.88724 RFO step: Lambda=-1.39418815D-08. 1 2 3 0.00324898 0.00000451 0.00000000 0.00000308 0.00000000 0.00000000 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 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 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 2.79739 2.63477 2.66349 1.87908 2.37644 2.92052 2.91960 2.09790 2.09815 2.92028 2.09800 2.09799 2.92070 2.09736 2.09730 2.92054 2.09828 2.09812 2.92179 2.09762 2.09806 2.92117 2.09818 2.09821 2.88982 2.09147 2.09169 2.91806 2.09634 2.09631 2.09697 2.09684 2.09098 2.09093 2.08935 2.68634 2.68543 2.65864 2.06629 2.64916 2.06720 2.67991 2.06946 2.68970 2.06598 2.79455 2.06677 1.88891 1.97523 1.90745 1.90565 1.90935 1.90766 1.85461 1.97897 1.90576 1.90759 1.90633 1.90719 1.85385 1.97737 1.90703 1.90842 1.90483 1.90736 1.85482 1.97759 1.90705 1.90813 1.90600 1.90704 1.85396 1.96435 1.90615 1.90336 1.91591 1.91391 1.85702 1.97878 1.90741 1.90848 1.90548 1.90592 1.85360 1.95704 1.92061 1.91845 1.90149 1.89804 1.86577 1.97191 1.90495 1.90550 1.91163 1.91192 1.85421 1.86755 1.90802 1.90777 1.93826 1.94209 1.89964 1.93699 1.93649 1.94705 1.87780 1.88127 1.88145 2.17204 2.01286 2.09829 2.08225 2.11437 2.08657 2.09394 2.06793 2.12131 2.10950 2.10548 2.06820 2.09990 2.10327 2.08002 2.08249 2.06707 2.13363 2.11211 1.96686 2.20422 3.11954 1.01901 -1.05866 0.00872 -3.13260 0.00013 3.14154 -3.13676 -1.00691 1.01414 1.01402 -3.13932 -1.11827 -1.00781 1.12203 -3.14010 3.12342 0.99566 -1.02774 -1.02841 3.12701 1.10361 0.99560 -1.13216 3.12762 3.12985 1.00043 -1.02179 1.00032 -1.12910 3.13187 -1.02082 3.13294 1.11072 -3.13555 1.01513 -1.00758 -1.00656 -3.13906 1.12141 1.01502 -1.11748 -3.14019 -3.13874 -1.00890 1.01327 -1.00873 1.12111 -3.13990 1.01229 -3.14106 -1.11889 3.11491 -1.04888 1.00143 -1.04130 1.07809 3.12840 0.99293 3.11232 -1.12056 3.13577 1.00450 -1.01538 1.00486 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-0.00047 -0.00048 -0.00053 -0.00054 -0.00047 -0.00052 -0.00053 -0.00026 -0.00030 -0.00030 -0.00031 -0.00036 -0.00036 -0.00030 -0.00034 -0.00034 -0.00139 -0.00132 -0.00133 -0.00131 -0.00124 -0.00125 -0.00129 -0.00122 -0.00123 -0.00073 -0.00069 -0.00071 -0.00066 -0.00063 -0.00064 -0.00067 -0.00063 -0.00065 -0.00020 -0.00023 -0.00019 -0.00025 -0.00028 -0.00024 -0.00026 -0.00029 -0.00025 -0.00039 -0.00040 -0.00039 -0.00043 -0.00043 -0.00042 -0.00042 -0.00042 -0.00041 0.00004 0.00003 0.00004 0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00002 0.00002 0.00003 0.00001 0.00004 0.00000 0.00003 2.79743 2.63476 2.66352 1.87908 2.37642 2.92053 2.91961 2.09789 2.09815 2.92028 2.09800 2.09798 2.92071 2.09735 2.09729 2.92055 2.09828 2.09811 2.92180 2.09761 2.09807 2.92117 2.09818 2.09820 2.88981 2.09147 2.09169 2.91807 2.09634 2.09630 2.09696 2.09683 2.09098 2.09092 2.08935 2.68634 2.68543 2.65865 2.06629 2.64916 2.06720 2.67990 2.06946 2.68970 2.06598 2.79455 2.06675 1.88890 1.97523 1.90751 1.90560 1.90936 1.90764 1.85462 1.97898 1.90569 1.90764 1.90631 1.90720 1.85385 1.97736 1.90701 1.90844 1.90478 1.90741 1.85483 1.97758 1.90703 1.90816 1.90596 1.90707 1.85398 1.96434 1.90621 1.90328 1.91592 1.91391 1.85704 1.97879 1.90735 1.90852 1.90548 1.90592 1.85361 1.95704 1.92063 1.91842 1.90154 1.89801 1.86577 1.97190 1.90494 1.90552 1.91161 1.91193 1.85422 1.86754 1.90803 1.90773 1.93820 1.94217 1.89966 1.93700 1.93647 1.94705 1.87781 1.88127 1.88145 2.17205 2.01286 2.09827 2.08225 2.11439 2.08654 2.09395 2.06794 2.12129 2.10950 2.10545 2.06823 2.09990 2.10325 2.08004 2.08248 2.06708 2.13362 2.11211 1.96684 2.20424 3.11918 1.01872 -1.05895 0.00857 -3.13274 0.00012 3.14155 -3.13707 -1.00729 1.01376 1.01364 -3.13976 -1.11871 -1.00820 1.12159 -3.14055 3.12197 0.99430 -1.02912 -1.02979 3.12573 1.10231 0.99424 -1.13344 3.12634 3.12867 0.99931 -1.02292 0.99923 -1.13013 3.13082 -1.02192 3.13191 1.10968 -3.13596 1.01468 -1.00805 -1.00704 -3.13958 1.12088 1.01455 -1.11800 -3.14072 -3.13899 -1.00920 1.01298 -1.00904 1.12075 -3.14026 1.01199 -3.14140 -1.11923 3.11353 -1.05020 1.00010 -1.04261 1.07685 3.12715 0.99164 3.11110 -1.12178 3.13504 1.00381 -1.01609 1.00420 -1.12703 3.13626 -1.01549 3.13647 1.11657 -3.13123 -1.05015 1.06898 1.02158 3.10266 -1.06140 -1.00608 1.07500 -3.08906 1.04296 -1.04387 3.14121 -3.11274 1.08361 -1.01450 -1.08550 3.11085 1.01274 -3.13968 0.00242 0.00162 -3.13946 3.13988 -0.00084 -0.00144 3.14101 -0.00058 3.14093 3.14051 -0.00116 0.00021 -3.14099 3.14092 -0.00028 -0.00064 3.14051 3.14104 -0.00100 0.00082 -3.14031 -3.14116 0.00089 -3.14147 -0.00005 -0.00034 3.14108 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000004 0.017195 0.003249 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -5.611727e-08 Optimization completed on the basis of negligible forces. -- 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 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 12 14 20 46 20 5 6 21 22 7 23 24 8 25 26 9 27 28 10 29 30 11 31 32 12 33 34 13 35 36 37 38 39 40 41 15 16 17 42 18 43 19 44 19 45 20 1.4803 1.3943 1.4095 0.9944 1.2576 1.5455 1.545 1.1102 1.1103 1.5453 1.1102 1.1102 1.5456 1.1099 1.1098 1.5455 1.1104 1.1103 1.5461 1.11 1.1102 1.5458 1.1103 1.1103 1.5292 1.1068 1.1069 1.5442 1.1093 1.1093 1.1097 1.1096 1.1065 1.1065 1.1056 1.4216 1.4211 1.4069 1.0934 1.4019 1.0939 1.4181 1.0951 1.4233 1.0933 1.4788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 20 5 5 5 6 6 21 4 4 4 7 7 23 4 4 4 8 8 25 5 5 5 9 9 27 6 6 6 10 10 29 7 7 7 11 11 31 8 8 8 12 12 33 9 9 9 13 13 35 1 1 1 10 10 37 11 11 11 39 39 40 1 1 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 2 2 3 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 14 46 6 21 22 21 22 22 7 23 24 23 24 24 8 25 26 25 26 26 9 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 12 33 34 33 34 34 13 35 36 35 36 36 10 37 38 37 38 38 39 40 41 40 41 41 15 16 16 17 42 42 18 43 43 19 44 44 19 45 45 18 20 20 3 19 19 118.417 108.2264 113.1723 109.2891 109.1859 109.3975 109.301 106.2611 113.3865 109.1918 109.2967 109.2244 109.2739 106.2175 113.2949 109.265 109.3444 109.1388 109.2836 106.2736 113.3076 109.2657 109.328 109.2056 109.2651 106.2241 112.5488 109.2143 109.0543 109.7737 109.6589 106.3994 113.3755 109.2863 109.3476 109.1762 109.2013 106.2035 112.1303 110.043 109.9188 108.9476 108.7497 106.9008 112.9819 109.1456 109.177 109.5281 109.5452 106.2383 107.0026 109.3216 109.3073 111.0539 111.2738 108.8411 110.9814 110.953 111.5578 107.59 107.7889 107.7989 124.4487 115.3283 120.2231 119.3039 121.1444 119.5517 119.9741 118.4836 121.5423 120.8655 120.6351 118.4994 120.3152 120.5085 119.1763 119.3181 118.4341 122.2478 121.0148 112.6927 126.2925 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 12 12 46 46 6 6 6 21 21 21 22 22 22 5 5 5 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 8 8 8 33 33 33 34 34 34 9 9 9 35 35 35 36 36 36 1 1 16 16 1 1 15 15 14 14 42 42 14 14 43 43 15 15 44 44 16 16 45 45 17 17 18 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 12 12 12 14 14 20 20 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 10 37 38 15 16 3 19 7 23 24 7 23 24 7 23 24 8 25 26 8 25 26 8 25 26 9 27 28 9 27 28 9 27 28 10 29 30 10 29 30 10 29 30 11 31 32 11 31 32 11 31 32 12 33 34 12 33 34 12 33 34 13 35 36 13 35 36 13 35 36 1 37 38 1 37 38 1 37 38 39 40 41 39 40 41 39 40 41 17 42 17 42 18 43 18 43 19 44 19 44 19 45 19 45 18 20 18 20 17 20 17 20 2 3 2 178.7364 58.3851 -60.6568 0.4994 -179.4848 0.0077 179.9967 -179.7229 -57.6918 58.1058 58.099 -179.8699 -64.0723 -57.7434 64.2877 -179.9146 178.9589 57.0469 -58.8853 -58.9235 179.1645 63.2322 57.0438 -64.8682 179.1995 179.3271 57.3202 -58.5441 57.3142 -64.6928 179.4429 -58.489 179.5041 63.6398 -179.654 58.1629 -57.7301 -57.6715 -179.8546 64.2523 58.1564 -64.0267 -179.9197 -179.8363 -57.8058 58.0563 -57.7958 64.2347 -179.9032 57.9999 -179.9696 -64.1075 178.4714 -60.0966 57.3775 -59.6621 61.7699 179.244 56.8907 178.3228 -64.2031 179.6663 57.5538 -58.1767 57.5745 -64.538 179.7315 -58.1449 179.7426 64.0121 -179.3948 -60.156 61.2588 58.5463 177.7852 -60.8 -57.6297 61.6092 -176.976 59.7796 -59.7866 179.9999 -178.3227 62.1111 -58.1024 -62.1708 178.263 58.0495 -179.8928 0.1367 0.0906 -179.8798 179.9037 -0.0469 -0.0812 179.9682 -0.0318 179.9634 179.9391 -0.0657 0.0123 -179.9649 179.9613 -0.0158 -0.0361 179.9387 179.9685 -0.0566 0.0461 -179.9278 -179.9765 0.0497 -179.9935 -0.0052 -0.0195 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.18009999999987 AuxInfo=1/0/N:13,11,9,7,5,4,6,8,10,17,18,15,16,12,19,14,20,2,3,1/E:(10,11)(12,13)/CRV:10.3,11.3,12.3,13.3,15.3,16.3,17.3,19.1/rA:46OOO1CCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s1s10;s11;s1;s14;s14;s15;s16;s17s18;s2s3s19;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s15;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.263246 0.000000 6.410471 2.272959 0.000000 6.262932 11.993939 11.675415 0.000000 7.498779 13.285172 13.089695 1.531323 0.000000 4.939791 10.818965 10.697156 1.530239 2.559277 0.000000 8.808199 14.500702 14.147027 2.559350 1.530249 3.928476 0.000000 3.778063 9.558483 9.281346 2.525968 3.908090 1.530979 5.084917 0.000000 10.020924 15.775488 15.534185 3.907108 2.525518 5.082416 1.530561 6.398386 0.000000 2.411789 8.430866 8.411011 3.887649 5.087054 2.528025 6.413855 1.531529 7.609688 0.000000 11.318815 17.006010 16.633107 5.084001 3.885046 6.409176 2.526166 7.608658 1.528495 8.917447 0.000000 1.420225 7.203264 7.002417 5.061792 6.407174 3.891313 7.620224 2.536282 8.916063 1.523864 10.142429 0.000000 12.535463 18.277712 18.001353 6.391125 5.044929 7.599472 3.879185 8.900332 2.519937 10.125318 1.520339 11.423286 0.000000 1.370990 4.927879 5.061082 7.369267 8.662260 6.120024 9.925011 4.857547 11.185414 3.624929 12.448912 2.378138 13.703387 0.000000 2.395423 4.756260 4.267170 7.672022 9.081326 6.614725 10.208012 5.185926 11.568000 4.263846 12.726193 2.785236 14.062172 1.394965 0.000000 2.395254 4.067664 4.803694 8.421027 9.620241 7.088680 10.950621 5.966062 12.139077 4.621643 13.459163 3.614110 14.657018 1.394844 2.416097 0.000000 3.667916 3.635986 2.874611 8.945536 10.364444 7.927785 11.459201 6.495438 12.836246 5.607153 13.968273 4.155226 15.321693 2.415956 1.394849 2.789739 0.000000 3.667880 2.672934 3.623538 9.595656 10.839769 8.327365 12.125429 7.133797 13.353205 5.883863 14.639189 4.750844 15.869405 2.415978 2.789860 1.394887 2.416014 0.000000 4.160708 2.341355 2.392445 9.830060 11.177471 8.697384 12.358126 7.361304 13.675259 6.297600 14.875684 4.967118 16.180216 2.789720 2.416020 2.416020 1.394845 1.394929 0.000000 5.614985 1.361314 1.235356 11.174444 12.534949 10.085992 13.680738 8.735580 15.015242 7.723833 16.187354 6.384183 17.508909 4.243997 3.746580 3.746799 2.467449 2.467807 1.454278 0.000000 6.441772 11.811080 11.396846 1.097126 2.153535 2.158942 2.803770 2.737225 4.225648 4.170443 5.246879 5.175354 6.622420 7.407280 7.587793 8.460844 8.775018 9.540035 9.680836 10.961157 0.000000 6.432929 12.242176 11.777481 1.097158 2.155592 2.154482 2.761511 2.752115 4.168970 4.165144 5.164658 5.169220 6.530078 7.541369 7.724656 8.697545 9.013602 9.860131 10.001004 11.343993 1.761033 0.000000 7.556964 13.552167 13.444837 2.151947 1.097288 2.757920 2.155265 4.187226 2.721712 5.182512 4.141267 6.568421 5.117427 8.807376 9.323545 9.738873 10.656635 11.021867 11.438524 12.836833 3.054369 2.514786 0.000000 7.610937 13.205282 13.141597 2.156817 1.097058 2.806321 2.158632 4.207680 2.767650 5.233064 4.189764 6.610374 5.191066 8.735794 9.242572 9.577785 10.486034 10.782678 11.197165 12.535145 2.483480 3.059189 1.761003 0.000000 5.050072 11.165177 11.136572 2.159010 2.802438 1.096605 4.209261 2.163479 5.187319 2.749238 6.562095 4.165622 7.647140 6.342739 6.950739 7.276117 8.313071 8.587017 9.045386 10.472473 3.063669 2.492780 2.551034 3.163834 0.000000 5.072671 10.705068 10.754121 2.160501 2.785613 1.096682 4.230126 2.161891 5.218362 2.766256 6.617437 4.190262 7.711940 6.196791 6.818577 7.000975 8.074618 8.229253 8.707053 10.074313 2.515982 3.061714 3.063824 2.585116 1.765278 0.000000 8.898249 14.674555 14.200490 2.771878 2.158691 4.189418 1.096721 5.175357 2.160506 6.557052 2.743800 7.661896 4.152859 10.021618 10.216519 11.132439 11.481387 12.303507 12.462765 13.787956 3.115186 2.520713 2.517255 3.063179 4.367067 4.734500 0.000000 8.984996 14.401772 13.969594 2.816434 2.160668 4.251229 1.096530 5.237326 2.164317 6.634757 2.769968 7.744385 4.186516 10.003526 10.195472 11.031610 11.377730 12.132662 12.291382 13.558944 2.615383 3.114194 3.061995 2.492116 4.770784 4.458774 1.765263 0.000000 4.078261 9.332682 8.942638 2.763988 4.188738 2.162629 5.214609 1.096727 6.593896 2.162209 7.718211 2.779106 9.063624 4.925885 5.080699 6.024601 6.276545 7.062396 7.171203 8.471122 2.519303 3.100960 4.712205 4.371720 3.068993 2.502107 5.377679 5.134638 0.000000 4.071158 9.872798 9.408510 2.745277 4.188147 2.161382 5.179365 1.096798 6.554993 2.160089 7.652577 2.757234 8.993116 5.126374 5.268170 6.363086 6.590729 7.494876 7.592560 8.953807 3.044831 2.514900 4.389120 4.729888 2.516317 3.067043 5.035108 5.386724 1.765761 0.000000 10.024843 15.960558 15.792388 4.162665 2.741112 5.154712 2.160625 6.536823 1.096976 7.637096 2.157907 8.992912 2.738679 11.257773 11.717226 12.194215 13.031206 13.461735 13.848244 15.226726 4.724393 4.334752 2.477616 3.087823 5.024717 5.346666 2.513730 3.068406 6.904223 6.646745 0.000000 10.128388 15.735339 15.605842 4.210126 2.764783 5.230434 2.161758 6.607739 1.096817 7.730031 2.160487 9.086816 2.761453 11.267179 11.720789 12.130078 12.961304 13.332578 13.718036 15.042760 4.424133 4.716314 3.055147 2.553453 5.406692 5.133856 3.066559 2.503997 6.735779 6.934665 1.765051 0.000000 2.638653 8.259421 8.462740 4.195215 5.224944 2.769446 6.625204 2.168522 7.723396 1.097319 9.091688 2.151848 10.233120 3.722764 4.550431 4.454222 5.790913 5.715672 6.286160 7.685395 4.387056 4.716001 5.368925 5.138739 3.085927 2.554429 6.939148 6.793384 2.512058 3.070779 7.788172 7.687572 0.000000 2.648343 8.882228 8.977276 4.171158 5.205341 2.751056 6.582368 2.169891 7.670669 1.097211 9.019469 2.149447 10.151139 4.005085 4.785652 4.916125 6.155618 6.257645 6.783779 8.235287 4.699443 4.349233 5.066664 5.422430 2.515880 3.083862 6.667163 6.972322 3.073054 2.526380 7.540261 7.839110 1.750401 0.000000 11.376646 17.141306 16.665497 5.184875 4.165714 6.562083 2.750191 7.658141 2.162938 9.009332 1.096244 10.161584 2.145194 12.513389 12.720258 13.594770 13.973571 14.774084 14.949696 16.264934 5.410455 5.030604 4.334148 4.713492 6.654471 6.940798 2.511205 3.092669 7.818114 7.544444 2.514867 3.068253 9.311490 9.070108 0.000000 11.487297 16.953915 16.514610 5.243551 4.194528 6.638496 2.769645 7.739958 2.162181 9.106688 1.096182 10.266223 2.147372 12.542707 12.747538 13.556286 13.933270 14.676822 14.852231 16.116722 5.174986 5.386077 4.695759 4.390804 6.960659 6.791989 3.087012 2.561127 7.693546 7.822562 3.065875 2.502007 9.243788 9.335912 1.764955 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11.573582 17.774435 17.230607 5.276539 4.249139 6.681751 2.807164 7.814935 2.178302 9.186508 1.109334 10.341325 2.181812 12.786617 13.037625 13.937799 14.388753 15.202022 15.424677 16.812129 5.459530 5.153086 4.440150 4.786940 6.797596 7.043546 2.576974 3.130389 7.946284 7.722209 2.534907 3.093575 9.475412 9.269046 0.000000 11.609135 17.843031 17.306768 5.289200 4.254577 6.694754 2.812525 7.837488 2.178698 9.209419 1.109318 10.376687 2.182020 12.833408 13.093748 13.984594 14.452742 15.257319 15.488087 16.882387 5.177963 5.464720 4.784114 4.448064 7.034347 6.825395 3.135355 2.585569 7.771217 7.949043 3.093608 2.532164 9.325711 9.455294 1.774667 0.000000 2.123608 7.500437 7.041952 5.285067 6.680511 4.248282 7.823784 2.819446 9.194063 2.188411 10.382717 1.109669 11.731851 2.749368 2.838320 4.071868 4.181038 5.095369 5.151150 6.529424 5.493872 5.155040 6.778324 7.043650 4.417770 4.788466 7.730507 7.975521 3.171724 2.586103 9.259351 9.467563 3.092921 2.520698 10.306720 10.499669 0.000000 2.123373 7.527963 7.073302 5.314113 6.721622 4.273929 7.866222 2.831570 9.246613 2.191131 10.435504 1.109600 11.792707 2.765025 2.862934 4.086790 4.209165 5.116560 5.177916 6.558644 5.218407 5.479992 7.053551 6.856800 4.792515 4.469074 7.972254 7.810429 2.625113 3.151989 9.485533 9.352730 2.521577 3.092790 10.509331 10.395460 1.804952 0.000000 12.823909 19.192090 18.913720 6.728851 5.318539 7.862441 4.285960 9.248311 2.843259 10.416858 2.198276 11.765257 1.106501 14.144650 14.617044 15.150356 16.013522 16.495811 16.913682 18.358267 6.861136 7.071341 5.487626 5.208301 7.965675 7.798145 4.813914 4.478659 9.355561 9.489552 3.160857 2.618693 10.394982 10.489181 3.108294 2.548496 11.987095 11.915979 0.000000 12.791317 19.127659 18.843217 6.718513 5.313987 7.851100 4.282064 9.228777 2.842863 10.396267 2.197892 11.733588 1.106471 14.101687 14.566116 15.106714 15.955054 16.444138 16.854960 18.292938 7.076935 6.831444 5.188565 5.502264 7.755984 7.990843 4.467639 4.815318 9.501996 9.298798 2.613014 3.168034 10.530173 10.320417 2.547416 3.108149 11.817048 12.015707 1.785666 0.000000 13.654489 19.960155 19.517441 7.362984 6.098917 8.669510 4.781924 9.943050 3.540090 11.236668 2.204892 12.492489 1.105634 14.925510 15.270481 16.014409 16.644948 17.323148 17.632442 19.047640 7.475043 7.459001 6.258403 6.271718 8.772224 8.800895 4.936818 4.942281 10.035515 10.003703 3.817155 3.820808 11.363039 11.311833 2.530317 2.530239 12.574713 12.634969 1.787257 1.787346 0.000000 2.783991 5.830607 4.966649 7.275120 8.743870 6.323364 9.804603 4.805774 11.238551 4.119235 12.356456 2.599577 13.761417 2.196414 1.093432 3.461888 2.166189 3.930438 3.442548 4.654748 7.233545 7.175336 8.978647 9.029536 6.659791 6.699834 9.723567 9.783404 4.722098 4.672524 11.415932 11.469629 4.647869 4.632295 12.285945 12.342031 2.346281 2.368981 13.989669 13.939483 14.559398 0.000000 2.556744 4.847794 5.862861 8.706909 9.776107 7.244301 11.207424 6.271447 12.328809 4.764243 13.737875 4.035160 14.884828 2.167673 3.444129 1.093913 3.919005 2.183201 3.452510 4.720308 8.980286 8.945236 9.709740 9.747323 7.166053 7.197192 11.388814 11.428371 6.634174 6.607573 12.271794 12.311622 4.675384 4.652532 13.880688 13.919975 4.501541 4.510041 14.913639 14.876640 15.865457 4.352844 0.000000 4.660371 4.051989 2.572836 9.775482 11.247016 8.813923 12.293249 7.305906 13.736726 6.510670 14.833587 4.984662 16.251281 3.440931 2.179171 3.920354 1.095110 3.436880 2.166208 2.666322 9.708846 9.637854 11.460357 11.524524 9.099968 9.152523 12.176651 12.250194 7.198103 7.138288 13.905360 13.972506 6.931958 6.905059 14.730735 14.800460 4.724158 4.753826 16.489759 16.426370 17.033657 2.504230 5.014018 0.000000 4.549628 2.418504 4.018258 10.899730 12.085782 9.515420 13.455568 8.359568 14.660731 6.956469 16.019551 5.878226 17.231424 3.440022 3.930247 2.171780 3.439039 1.093272 2.176760 2.761289 11.086360 11.033773 12.062058 12.115414 9.497875 9.543566 13.558865 13.615285 8.588338 8.545011 14.636036 14.691397 6.972543 6.941166 16.100595 16.155531 6.101077 6.121234 17.300083 17.248296 18.180090 5.023581 2.529167 4.331595 0.000000 7.343186 0.994368 2.372182 13.517070 14.845988 12.277320 16.097877 10.937656 17.419800 9.723514 18.678896 8.388513 19.990239 5.989914 5.688234 5.174878 4.439674 3.773423 3.252566 1.962664 13.585546 13.515105 14.901910 14.970863 12.358761 12.417029 16.089709 16.164535 11.007312 10.948979 17.461445 17.533395 9.872291 9.835799 18.665719 18.738457 8.371839 8.400776 20.130641 20.062232 20.873929 6.599576 5.839439 4.586393 3.383896 0.000000 2.1894924 0.0500494 0.0490988 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= 228 229 229 229 229 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 14878 NPrTT= 74418 LenC2= 10087 LenP2D= 31394. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 6.82D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 223 224 224 226 226 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -887.408860022493 -887.489542985953 -0.080682963461 -887.764938997457 -0.275396011504 -886.409348908158 1.355590089299 -887.751844358301 -1.342495450142 -887.908902252379 -0.157057894079 -887.909023062108 -0.000120809729 -887.909615226808 -0.000592164700 -887.909650293482 -0.000035066674 -887.909599766672 0.000050526809 -887.909599192900 0.000000573772 -887.909600659682 -0.000001466782 -887.909601642619 -0.000000982936 -887.909601820488 -0.000000177870 -887.909601826511 -0.000000006023 -887.909601826828 -0.000000000317 -887.909601826887 -0.000000000060 -887.909601826852 0.000000000035 -887.909601827 18 8.846403229020e+02 -4.804029124599e+03 1.663949280065e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 212178 IEndB= 212178 NGot= 402653184 MDV= 402521403 LenX= 402521403 LenY= 402457458 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. 1.10227242e+00 2.44499236e-01 1.87391626e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 8 8 8 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 1 1 -0.005685805 0.031519747 0.012866296 -0.011253345 0.025299494 0.017383586 -0.013342810 -0.031901786 -0.010688342 0.003316840 0.003579934 0.002382443 -0.004223549 -0.003737025 -0.002749706 0.001025392 -0.008439497 -0.001862164 -0.002566623 0.009171342 0.003254945 -0.003538657 0.008646246 0.001141967 -0.001554485 -0.010596980 -0.004165317 -0.003594842 0.004539644 -0.002429345 0.001189105 0.005148234 0.002334667 0.026968484 -0.012456430 -0.003881244 0.006502369 -0.002609713 -0.000314644 0.002899195 -0.003608073 -0.004889204 -0.007800271 -0.018936303 -0.006792117 -0.003115224 0.014573234 0.005744118 0.007838566 -0.008169803 -0.007584545 0.009194859 0.018382324 0.004129024 -0.008575727 -0.000268955 0.004032988 0.010750456 -0.000616390 -0.004475098 -0.002003141 -0.007218041 0.003546682 0.000369035 -0.002992534 -0.007630733 0.001849965 0.007325806 -0.003379371 0.000007814 0.002757611 0.007656508 0.000868046 0.006810399 -0.003748865 -0.000698080 0.003211071 0.007230451 0.000446584 -0.002886701 -0.007519791 -0.000524805 -0.007267604 0.003591308 -0.000588790 -0.007033126 0.003985663 0.001300968 -0.003504575 -0.007350473 0.000849578 0.006928122 -0.003545288 0.000159167 0.002712829 0.007446287 -0.001513280 0.000778188 0.006609629 0.001897523 0.005049571 -0.004429328 -0.001592316 -0.003069925 -0.007305920 -0.002058413 -0.007129024 0.003129344 0.001970761 -0.005283684 -0.008020880 -0.005066944 -0.006761013 0.002220259 0.000971560 0.002640191 0.006877216 0.001574074 0.006344602 -0.003228233 0.007873088 -0.002553614 -0.000350060 0.005423040 -0.000669295 -0.002216252 0.003974890 0.004295933 0.000767403 -0.005351235 -0.004071256 -0.000134723 -0.006186877 -0.002072155 0.001871096 -0.008386141 -0.005861021 0.000489765 0.031901786 0.007754396 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -887.927620406204 -887.928013050610 -0.000392644406 -887.928280532021 -0.000267481410 -887.928281735707 -0.000001203686 -887.928281584837 0.000000150869 -887.928281775417 -0.000000190580 -887.928281779398 -0.000000003981 -887.928281779960 -0.000000000562 -887.928281780072 -0.000000000112 -887.928281780080 -0.000000000008 -887.928281780 10 8.833490423999e+02 -4.749292299904e+03 1.637362709089e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 212178 IEndB= 212178 NGot= 402653184 MDV= 402521403 LenX= 402521403 LenY= 402457458 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. (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 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 -18.802448 -18.802239 -18.755779 -10.029479 -9.979254 -9.962083 -9.923232 -9.920639 -9.918557 -9.917500 -9.912764 -9.903622 -9.901881 -9.894500 -9.890936 -9.888448 -9.887666 -9.886837 -9.885607 -9.879043 -1.005955 -0.979077 -0.924764 -0.789408 -0.741959 -0.725810 -0.708258 -0.692703 -0.690064 -0.666061 -0.631809 -0.598161 -0.586490 -0.563370 -0.541105 -0.530982 -0.525013 -0.514135 -0.509811 -0.489339 -0.467264 -0.448440 -0.427696 -0.426512 -0.411203 -0.410546 -0.398928 -0.391540 -0.387670 -0.385891 -0.382090 -0.378754 -0.364561 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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 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 C 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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 O O O 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 H H -0.255458 -0.446004 -0.262556 -0.384081 -0.381057 -0.379880 -0.373171 -0.376399 -0.353038 -0.406104 -0.356811 -0.323202 -0.695999 0.368407 -0.334406 -0.367195 -0.357087 -0.302762 0.250187 0.107008 0.194491 0.192852 0.192493 0.193575 0.196169 0.197597 0.189368 0.190329 0.194610 0.191868 0.187755 0.188336 0.218229 0.216836 0.194755 0.195046 0.212047 0.213098 0.209833 0.209778 0.215585 0.254459 0.255599 0.268600 0.275188 0.381113 0.00000 1.42660109e+00 1.61124784e-01 1.30331563e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6261 0.4095 0.3313 3.6641 -136.1820 -124.8784 -124.2723 -11.7598 -5.1861 -1.0791 -7.7378 3.5659 4.1719 -11.7598 -5.1861 -1.0791 -138.9316 4.1210 8.1959 -21.6427 102.1872 45.0093 -20.7810 0.2938 7.7526 6.5172 -26245.2412 -612.2206 -290.9321 -844.6428 -554.3875 81.1113 -90.7442 -205.6421 -93.4782 -4844.0164 -4613.1590 -152.4987 -170.9307 -114.2482 32.4590 0 -887.9282818 3.348E-9 4.88E-6 -5.7528728,2.6511398,3.101733,-8.7431485,-3.855706,-0.8022644 C01 [X(C17H26O3)] 1.4266011 0.1611248 0.1303316 @ -0.000009087 0.000004441 -0.000002437 -0.000004689 -0.000000908 0.000002570 0.000004074 0.000001784 0.000012682 -0.000002790 -0.000004296 0.000001456 0.000002376 0.000009105 -0.000002713 0.000000838 0.000006448 0.000000196 -0.000004525 -0.000008346 0.000002066 -0.000001165 -0.000005063 -0.000000904 0.000005265 0.000014413 -0.000003195 -0.000004943 0.000001096 -0.000001312 -0.000002929 -0.000005210 0.000006216 0.000006693 -0.000010269 -0.000000522 0.000005097 0.000014362 -0.000006847 0.000008011 -0.000000350 0.000000477 0.000004644 -0.000000437 0.000004349 0.000002899 -0.000005810 -0.000002946 -0.000008849 -0.000001819 0.000004349 -0.000004173 -0.000004557 -0.000003718 0.000002794 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0.000000331 -0.000005878 0.000001767 252.18009999999987 AuxInfo=1/0/N:13,11,9,7,5,4,6,8,10,17,18,15,16,12,19,14,20,2,3,1/E:(10,11)(12,13)/CRV:10.3,11.3,12.3,13.3,15.3,16.3,17.3,19.1/rA:46OOO1CCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s1s10;s11;s1;s14;s14;s15;s16;s17s18;s2s3s19;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s15;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000138527 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C17H26O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 252.18009999999987 0 1 AuxInfo=1/0/N:13,11,9,7,5,4,6,8,10,17,18,15,16,12,19,14,20,2,3,1/E:(10,11)(12,13)/CRV:10.3,11.3,12.3,13.3,15.3,16.3,17.3,19.1/rA:46OOO1CCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s1s10;s11;s1;s14;s14;s15;s16;s17s18;s2s3s19;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s15;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15081.inp" -scrdir="/scratch/" chk=000138527-Freq.chk nprocshared=4 mem=3GB #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 000138527 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 16 16 16 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 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000077 0.000028 0.070872 0.025113 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.576342e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1340.6522701144 252 584 252 76 76 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 46 46 46 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 0 252.18009999999987 AuxInfo=1/0/N:13,11,9,7,5,4,6,8,10,17,18,15,16,12,19,14,20,2,3,1/E:(10,11)(12,13)/CRV:10.3,11.3,12.3,13.3,15.3,16.3,17.3,19.1/rA:46OOO1CCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s1s10;s11;s1;s14;s14;s15;s16;s17s18;s2s3s19;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s15;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.384373 0.000000 6.518829 2.322624 0.000000 6.351322 12.606754 12.206078 0.000000 7.568848 13.913882 13.636873 1.545471 0.000000 4.990063 11.340307 11.135424 1.544987 2.579651 0.000000 8.912353 15.187966 14.755397 2.583127 1.545344 3.964046 0.000000 3.818999 10.026598 9.676290 2.581552 3.963409 1.545568 5.164571 0.000000 10.149967 16.491172 16.165527 3.965820 2.581967 5.161561 1.545482 6.509708 0.000000 2.419458 8.778735 8.692916 3.957874 5.150893 2.571395 6.501816 1.546143 7.732612 0.000000 11.482968 17.769282 17.314612 5.166453 3.966037 6.510190 2.583368 7.747755 1.545818 9.067726 0.000000 1.480315 7.475556 7.215395 5.132880 6.475804 3.931604 7.715570 2.551569 9.042678 1.529229 10.298424 0.000000 12.725584 19.064100 18.704283 6.507209 5.158373 7.737895 3.961695 9.071415 2.576430 10.308755 1.544173 11.611170 0.000000 1.394260 5.048608 5.134116 7.580222 8.867271 6.292538 10.159179 5.005366 11.446271 3.733793 12.739538 2.469755 14.020807 0.000000 2.491404 4.861598 4.314010 7.925359 9.333433 6.822123 10.493510 5.373080 11.876743 4.405109 13.067513 2.905761 14.429114 1.421552 0.000000 2.378790 4.185576 4.891444 8.728678 9.921348 7.347775 11.284853 6.193735 12.498956 4.785536 13.850530 3.743712 15.071879 1.421068 2.464544 0.000000 3.748532 3.710459 2.907803 9.313004 10.733113 8.228180 11.873146 6.771914 13.269368 5.803055 14.441402 4.311670 15.815848 2.440878 1.406890 2.825464 0.000000 3.675705 2.783701 3.716563 9.999646 11.242680 8.664455 12.571584 7.434858 13.823083 6.094012 15.146848 4.912412 16.398012 2.444441 2.837056 1.401875 2.452293 0.000000 4.221416 2.404509 2.443328 10.273899 11.624193 9.065983 12.853938 7.696506 14.192343 6.535224 15.434727 5.152975 16.759519 2.830290 2.457158 2.450599 1.418146 1.423330 0.000000 5.700195 1.409457 1.257556 11.694442 13.067436 10.519091 14.269565 9.124671 15.628294 8.001830 16.846862 6.594572 18.190064 4.308520 3.791957 3.818687 2.489005 2.541446 1.478811 0.000000 6.563019 12.696955 12.179721 1.110159 2.180472 2.181453 2.813822 2.819978 4.258897 4.257920 5.290622 5.272076 6.695747 7.722741 7.952714 8.927186 9.314959 10.153109 10.339454 11.731051 0.000000 6.531560 12.630223 12.104381 1.110292 2.179232 2.180300 2.809467 2.803800 4.248391 4.243128 5.278990 5.239256 6.679513 7.676974 7.895269 8.882631 9.249842 10.099249 10.276205 11.661568 1.776372 0.000000 7.622993 13.958412 13.789072 2.179253 1.110215 2.804833 2.179563 4.242590 2.805170 5.257048 4.248861 6.637201 5.267521 8.944164 9.498968 9.923261 10.895345 11.262393 11.717853 13.169330 3.095181 2.534169 0.000000 7.654966 14.023894 13.859933 2.180607 1.110208 2.809728 2.180199 4.257302 2.815142 5.273761 4.257478 6.667761 5.282305 8.988425 9.551391 9.968325 10.955319 11.315844 11.778265 13.235775 2.535739 3.095306 1.775842 0.000000 5.085611 11.408624 11.336221 2.179522 2.800690 1.109872 4.244528 2.178394 5.266720 2.792637 6.677082 4.207393 7.800312 6.414615 7.062044 7.363336 8.453778 8.703348 9.200133 10.659848 3.096142 2.540325 2.567533 3.122232 0.000000 5.109326 11.464225 11.395224 2.180528 2.816340 1.109844 4.258296 2.180251 5.291325 2.798739 6.699770 4.228284 7.830737 6.451123 7.105072 7.401340 8.503661 8.748962 9.251244 10.715868 2.531764 3.096080 3.139787 2.589919 1.775928 0.000000 9.036253 15.201111 14.664163 2.807421 2.180206 4.248431 1.110360 5.273555 2.179549 6.674323 2.810317 7.780715 4.247857 10.225622 10.464006 11.398896 11.816680 12.645129 12.849244 14.235874 3.130620 2.576166 2.538532 3.095781 4.438929 4.788802 0.000000 9.072327 15.271857 14.743329 2.817936 2.180951 4.258630 1.110275 5.295722 2.180256 6.696058 2.812817 7.817304 4.253347 10.274407 10.523442 11.447079 11.884147 12.702379 12.915473 14.308896 2.592447 3.141053 3.095826 2.532988 4.785614 4.452451 1.776088 0.000000 4.146060 10.125068 9.626291 2.811213 4.257421 2.179479 5.290124 1.110014 6.700681 2.187217 7.839326 2.800312 9.217013 5.202418 5.394781 6.456661 6.756815 7.625689 7.767710 9.155566 2.593540 3.125253 4.783408 4.457975 3.093653 2.533938 5.456558 5.185866 0.000000 4.124434 10.069559 9.563608 2.805391 4.241743 2.177575 5.272854 1.110248 6.675097 2.185911 7.813389 2.776772 9.184676 5.164845 5.345645 6.420602 6.701398 7.580892 7.714334 9.097383 3.142688 2.569442 4.423526 4.782595 2.531055 3.093691 5.145468 5.468784 1.777827 0.000000 10.185512 16.522891 16.287578 4.249598 2.810058 5.274308 2.180557 6.678665 1.110310 7.799304 2.179423 9.153717 2.799876 11.500585 12.001270 12.495447 13.394706 13.833753 14.263218 15.707419 4.789017 4.435845 2.575575 3.139931 5.143057 5.468486 2.535607 3.096019 7.042129 6.786301 0.000000 10.220516 16.590995 16.361700 4.258898 2.812987 5.285316 2.181360 6.698887 1.110323 7.820834 2.179759 9.187685 2.804761 11.546939 12.055943 12.542464 13.457072 13.889131 14.325834 15.776536 4.458031 4.787976 3.128487 2.589615 5.447854 5.179490 3.096119 2.536507 6.837136 7.037063 1.775848 0.000000 2.634851 8.911816 8.993550 4.266028 5.298940 2.824848 6.707759 2.188246 7.845664 1.106759 9.228438 2.159298 10.404607 3.969724 4.802983 4.845100 6.158102 6.189233 6.762141 8.230457 4.460914 4.795161 5.472224 5.186980 3.147273 2.597156 7.051329 6.839552 2.537561 3.103649 7.960341 7.776420 0.000000 2.624186 8.876441 8.959720 4.246047 5.262361 2.801556 6.674089 2.186737 7.799256 1.106872 9.184717 2.156819 10.351131 3.948218 4.780976 4.819336 6.130713 6.159005 6.730994 8.196598 4.790700 4.442025 5.132294 5.441570 2.564893 3.119770 6.796778 7.040122 3.103590 2.550329 7.707649 7.925985 1.778302 0.000000 11.573583 17.774435 17.230607 5.276540 4.249140 6.681752 2.807164 7.814935 2.178302 9.186509 1.109334 10.341325 2.181812 12.786618 13.037625 13.937799 14.388753 15.202023 15.424678 16.812130 5.459530 5.153087 4.440151 4.786941 6.797596 7.043546 2.576974 3.130389 7.946284 7.722210 2.534908 3.093576 9.475413 9.269046 0.000000 11.609135 17.843031 17.306767 5.289200 4.254577 6.694754 2.812524 7.837487 2.178697 9.209419 1.109317 10.376687 2.182020 12.833407 13.093747 13.984593 14.452741 15.257318 15.488087 16.882386 5.177962 5.464719 4.784114 4.448063 7.034346 6.825395 3.135355 2.585569 7.771216 7.949043 3.093607 2.532164 9.325710 9.455293 1.774667 0.000000 2.123608 7.500437 7.041952 5.285067 6.680510 4.248281 7.823783 2.819446 9.194063 2.188411 10.382716 1.109669 11.731851 2.749367 2.838320 4.071868 4.181038 5.095369 5.151150 6.529425 5.493872 5.155040 6.778324 7.043650 4.417770 4.788466 7.730506 7.975521 3.171724 2.586103 9.259351 9.467562 3.092921 2.520698 10.306720 10.499668 0.000000 2.123373 7.527963 7.073302 5.314112 6.721621 4.273929 7.866222 2.831570 9.246613 2.191131 10.435503 1.109599 11.792707 2.765025 2.862934 4.086790 4.209166 5.116560 5.177917 6.558644 5.218407 5.479991 7.053551 6.856800 4.792514 4.469073 7.972253 7.810428 2.625113 3.151989 9.485533 9.352729 2.521576 3.092790 10.509331 10.395459 1.804952 0.000000 12.823909 19.192089 18.913719 6.728851 5.318539 7.862441 4.285960 9.248310 2.843259 10.416857 2.198276 11.765257 1.106502 14.144649 14.617043 15.150355 16.013522 16.495810 16.913682 18.358266 6.861136 7.071341 5.487626 5.208300 7.965674 7.798144 4.813914 4.478658 9.355561 9.489552 3.160856 2.618693 10.394981 10.489180 3.108294 2.548496 11.987094 11.915979 0.000000 12.791317 19.127659 18.843216 6.718513 5.313987 7.851100 4.282064 9.228777 2.842863 10.396267 2.197892 11.733588 1.106471 14.101686 14.566116 15.106713 15.955054 16.444137 16.854960 18.292938 7.076935 6.831444 5.188565 5.502264 7.755984 7.990842 4.467639 4.815318 9.501996 9.298798 2.613014 3.168034 10.530173 10.320416 2.547416 3.108149 11.817047 12.015707 1.785666 0.000000 13.654489 19.960155 19.517441 7.362984 6.098917 8.669510 4.781924 9.943050 3.540089 11.236668 2.204892 12.492489 1.105634 14.925509 15.270480 16.014408 16.644948 17.323148 17.632442 19.047640 7.475043 7.459001 6.258403 6.271717 8.772223 8.800895 4.936818 4.942280 10.035514 10.003703 3.817155 3.820809 11.363038 11.311832 2.530316 2.530239 12.574713 12.634968 1.787257 1.787345 0.000000 2.783991 5.830607 4.966649 7.275119 8.743869 6.323363 9.804603 4.805774 11.238551 4.119235 12.356455 2.599576 13.761417 2.196414 1.093431 3.461888 2.166189 3.930438 3.442548 4.654748 7.233545 7.175335 8.978647 9.029536 6.659791 6.699834 9.723566 9.783404 4.722098 4.672524 11.415931 11.469629 4.647869 4.632295 12.285945 12.342030 2.346281 2.368981 13.989668 13.939483 14.559398 0.000000 2.556744 4.847794 5.862861 8.706909 9.776107 7.244301 11.207425 6.271447 12.328810 4.764243 13.737874 4.035160 14.884829 2.167673 3.444129 1.093913 3.919005 2.183200 3.452510 4.720308 8.980286 8.945235 9.709740 9.747323 7.166054 7.197192 11.388814 11.428371 6.634174 6.607574 12.271795 12.311622 4.675385 4.652533 13.880689 13.919975 4.501541 4.510041 14.913639 14.876640 15.865457 4.352845 0.000000 4.660371 4.051989 2.572835 9.775483 11.247016 8.813924 12.293250 7.305907 13.736727 6.510671 14.833587 4.984662 16.251282 3.440932 2.179172 3.920355 1.095111 3.436880 2.166208 2.666321 9.708847 9.637854 11.460358 11.524525 9.099969 9.152523 12.176651 12.250195 7.198104 7.138288 13.905360 13.972506 6.931958 6.905060 14.730736 14.800460 4.724159 4.753827 16.489759 16.426371 17.033657 2.504230 5.014019 0.000000 4.549628 2.418503 4.018258 10.899730 12.085782 9.515420 13.455569 8.359568 14.660731 6.956469 16.019550 5.878226 17.231425 3.440023 3.930248 2.171780 3.439039 1.093272 2.176761 2.761289 11.086360 11.033773 12.062058 12.115414 9.497875 9.543567 13.558865 13.615285 8.588338 8.545012 14.636037 14.691397 6.972544 6.941166 16.100596 16.155531 6.101078 6.121235 17.300083 17.248296 18.180090 5.023581 2.529168 4.331595 0.000000 7.343186 0.994370 2.372182 13.517070 14.845988 12.277320 16.097878 10.937656 17.419800 9.723514 18.678896 8.388513 19.990239 5.989915 5.688235 5.174879 4.439674 3.773424 3.252565 1.962664 13.585547 13.515105 14.901910 14.970864 12.358762 12.417029 16.089709 16.164536 11.007312 10.948979 17.461446 17.533395 9.872292 9.835799 18.665720 18.738457 8.371839 8.400777 20.130641 20.062233 20.873929 6.599577 5.839439 4.586393 3.383896 0.000000 C17H26O3 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 0 252.18009999999987 AuxInfo=1/0/N:13,11,9,7,5,4,6,8,10,17,18,15,16,12,19,14,20,2,3,1/E:(10,11)(12,13)/CRV:10.3,11.3,12.3,13.3,15.3,16.3,17.3,19.1/rA:46OOO1CCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s1s10;s11;s1;s14;s14;s15;s16;s17s18;s2s3s19;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s15;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.1894923 0.0500494 0.0490988 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= 14878 NPrTT= 74418 LenC2= 10087 LenP2D= 31394. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 6.82D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 219 219 220 223 224 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -887.454145226222 -887.501912384473 -0.047767158251 -887.767083044671 -0.265170660199 -886.423241225375 1.343841819296 -887.780410908814 -1.357169683439 -887.926260406630 -0.145849497816 -887.926929897441 -0.000669490811 -887.928025006412 -0.001095108970 -887.928096767628 -0.000071761216 -887.928102727296 -0.000005959668 -887.928349311611 -0.000246584315 -887.928350401293 -0.000001089682 -887.928349537524 0.000000863769 -887.928350761190 -0.000001223666 -887.928350802896 -0.000000041706 -887.928350805251 -0.000000002355 -887.928350805354 -0.000000000102 -887.928350805332 0.000000000021 -887.928350805 18 8.833486815512e+02 -4.749291608088e+03 1.637362305617e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 212602 IEndB= 212602 NGot= 402653184 MDV= 402520979 LenX= 402520979 LenY= 402457034 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 402652468 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= 560000000 NMat= 141 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.34D-14 1.00D-09 XBig12= 4.95D+02 1.72D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.34D-14 1.00D-09 XBig12= 2.02D+02 3.32D+00. 138 vectors produced by pass 2 Test12= 1.34D-14 1.00D-09 XBig12= 7.39D-01 1.45D-01. 136 vectors produced by pass 3 Test12= 1.34D-14 1.00D-09 XBig12= 3.29D-04 2.02D-03. 72 vectors produced by pass 4 Test12= 1.34D-14 1.00D-09 XBig12= 6.14D-08 3.03D-05. 8 vectors produced by pass 5 Test12= 1.34D-14 1.00D-09 XBig12= 3.95D-12 2.24D-07. 2 vectors produced by pass 6 Test12= 1.34D-14 1.00D-09 XBig12= 1.21D-15 4.51D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 632 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 206.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 317.974 8.736 178.982 -2.478 0.984 121.606 450.005 30.973 363.430 -6.384 2.184 206.275 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3205.200S 2017-07-12T14:32:43.000+02:00 -18.80244 -18.80224 -18.75578 -10.02948 -9.97926 -9.96208 -9.92324 -9.92065 -9.91857 -9.91752 -9.91277 -9.90363 -9.90189 -9.89450 -9.89094 -9.88845 -9.88767 -9.88684 -9.88561 -9.87904 -1.00596 -0.97908 -0.92477 -0.78942 -0.74196 -0.72581 -0.70826 -0.69271 -0.69007 -0.66606 -0.63181 -0.59816 -0.58649 -0.56337 -0.54111 -0.53099 -0.52502 -0.51414 -0.50981 -0.48934 -0.46727 -0.44844 -0.42770 -0.42652 -0.41121 -0.41055 -0.39893 -0.39154 -0.38767 -0.38589 -0.38209 -0.37876 -0.36456 -0.36047 -0.35600 -0.35275 -0.34262 -0.33262 -0.32940 -0.32178 -0.31955 -0.30687 -0.30278 -0.30099 -0.28852 -0.28692 -0.28660 -0.28474 -0.27868 -0.27735 -0.27248 -0.26654 -0.25969 -0.23913 -0.22665 -0.20675 -0.08037 -0.04727 0.01077 0.04111 0.04668 0.07281 0.07860 0.08276 0.08820 0.09193 0.10632 0.10684 0.10761 0.12531 0.12722 0.13052 0.13943 0.14626 0.14771 0.14843 0.15099 0.15141 0.15864 0.16034 0.16939 0.16975 0.16994 0.17810 0.17821 0.18610 0.18922 0.19120 0.19474 0.19520 0.19639 0.20263 0.21171 0.21370 0.22423 0.22918 0.23073 0.23430 0.24242 0.25151 0.25170 0.25935 0.27150 0.27192 0.27498 0.27900 0.28204 0.29245 0.30086 0.30274 0.30483 0.30721 0.31165 0.31712 0.32323 0.32698 0.33297 0.34071 0.34641 0.34980 0.36141 0.36722 0.37246 0.37729 0.38007 0.38161 0.38986 0.39998 0.40553 0.41228 0.42092 0.42495 0.42574 0.43234 0.43314 0.45152 0.45615 0.46507 0.47363 0.48243 0.49347 0.50036 0.50073 0.50727 0.51159 0.52989 0.53538 0.53645 0.54848 0.57388 0.59953 0.61416 0.62748 0.63945 0.64877 0.66087 0.66558 0.70413 0.71625 0.75825 0.79107 0.81396 0.82385 0.82831 0.83513 0.84120 0.85315 0.87800 0.89784 0.90679 0.91950 0.93640 0.94393 0.95379 0.96748 0.96870 0.97614 0.98571 0.98960 1.01463 1.01673 1.01894 1.04144 1.05301 1.07324 1.07476 1.08419 1.08812 1.10188 1.11584 1.12357 1.13152 1.13851 1.15693 1.16847 1.16949 1.17149 1.17985 1.18936 1.21086 1.22068 1.29334 1.29440 1.30111 1.34764 1.38118 1.45293 1.48232 1.55001 1.58310 1.72769 1.79337 22.25360 22.46883 22.47655 22.52084 22.55481 22.55999 22.56587 22.59021 22.61906 22.64232 22.64551 22.66412 22.67486 22.68401 22.68990 22.71397 22.76915 41.46696 41.55131 41.55501 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 O O O 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 H H -0.255438 -0.445985 -0.262555 -0.384117 -0.381091 -0.379924 -0.373188 -0.376456 -0.353063 -0.406182 -0.356820 -0.323205 -0.695997 0.368213 -0.334365 -0.367168 -0.357031 -0.302734 0.250067 0.107014 0.194509 0.192875 0.192504 0.193590 0.196189 0.197616 0.189383 0.190337 0.194640 0.191898 0.187759 0.188350 0.218258 0.216869 0.194765 0.195050 0.212054 0.213123 0.209833 0.209778 0.215586 0.254507 0.255627 0.268618 0.275195 0.381111 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 O O O C C C C C C C C C C C C C C C C C -0.255438 -0.064874 -0.262555 0.003267 0.005004 0.013882 0.006532 0.010082 0.023045 0.028945 0.032994 0.101972 -0.060800 0.368213 -0.079857 -0.111541 -0.088413 -0.027540 0.250067 0.107014 0.00000 -1.42687966e+00 -2.03900669e-01 2.52188255e-02 3.17974472e+02 8.73618421e+00 1.78982252e+02 -2.47839787e+00 9.83943991e-01 1.21606389e+02 -4.2538 -0.0013 0.0004 0.0015 4.5958 9.8708 17.8694 21.4413 30.2403 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.9208 21.3479 29.8260 40.4357 60.0788 63.0441 74.9977 80.4351 102.2596 115.3739 120.1897 131.0496 133.7827 145.1135 153.4673 163.9296 180.2212 224.9686 234.2109 271.5517 288.4381 320.7924 367.2035 405.5737 417.6507 445.7211 477.3385 488.2235 498.4207 521.3023 581.1001 585.0808 628.1254 684.8226 705.6177 720.6866 724.6180 736.6618 756.7227 761.2901 799.5953 807.0896 827.8813 851.1685 856.1903 887.7607 910.5957 957.0909 971.0915 978.3850 987.7599 989.2209 994.0058 1002.7933 1018.8052 1022.4952 1031.6022 1056.7514 1068.2660 1080.4400 1081.7329 1095.2621 1118.2289 1126.0393 1147.4283 1150.3246 1183.7668 1184.6055 1210.7055 1211.3390 1234.2432 1242.6882 1246.9595 1270.6800 1278.8027 1279.8601 1286.6474 1289.7190 1296.4214 1299.7547 1302.7828 1311.4137 1321.7296 1337.5246 1353.2548 1355.7611 1359.5893 1375.3940 1385.5325 1387.6189 1432.5844 1460.7004 1460.9179 1464.4028 1466.7120 1469.2170 1473.0008 1475.7757 1477.8786 1482.9793 1487.5534 1489.6127 1500.2514 1573.3647 1620.7994 1640.6905 2949.9283 2950.3941 2951.9065 2953.0620 2955.3917 2958.9002 2965.1467 2968.6343 2971.5411 2983.5942 2988.4656 2995.0484 2995.4159 3004.4411 3012.1436 3018.0370 3031.0936 3041.6645 3064.4918 3068.0374 3070.7045 3150.0112 3160.5881 3170.3805 3182.8617 3533.5849 3.9062 4.5014 3.3263 2.3181 4.1111 3.5520 2.5741 2.6685 3.2718 1.8205 4.4143 3.0203 5.1878 2.1000 2.0785 2.3754 4.8018 1.1379 4.0040 4.5509 5.8825 3.6720 5.0336 3.6626 2.9811 4.3624 3.6560 3.6023 2.7127 4.1906 5.0896 1.2144 7.0550 3.5524 5.4875 1.0598 1.0731 1.0954 4.5571 1.1287 1.1724 6.5657 1.2758 1.2793 1.5439 1.8946 1.2100 7.9063 1.1793 1.3504 1.3457 4.9977 4.3904 3.9672 2.7427 1.0867 3.7073 3.0147 2.8183 2.0859 2.2511 2.4489 1.3182 3.0298 1.4022 1.6090 1.7722 1.3126 1.2901 1.4744 3.2662 1.3409 1.3059 1.2478 1.0242 1.2966 1.0643 1.1389 1.0935 1.1213 1.2912 1.3348 2.9427 1.4126 1.5705 1.6602 1.6284 2.5074 2.1340 1.2173 4.3883 1.0744 1.0736 1.0701 1.0744 1.0857 1.0929 1.0433 1.0997 1.1080 1.1101 1.1259 2.2228 7.5924 6.3242 8.4226 1.0588 1.0586 1.0563 1.0593 1.0582 1.0592 1.0589 1.0585 1.0366 1.0965 1.0979 1.0992 1.0600 1.1025 1.1059 1.1048 1.1051 1.1048 1.1053 1.1007 1.0993 1.0882 1.0886 1.0960 1.0972 1.0641 0.0002 0.0012 0.0017 0.0022 0.0087 0.0083 0.0085 0.0102 0.0202 0.0143 0.0376 0.0306 0.0547 0.0261 0.0288 0.0376 0.0919 0.0339 0.1294 0.1977 0.2883 0.2226 0.3999 0.3550 0.3064 0.5106 0.4908 0.5059 0.3970 0.6710 1.0126 0.2449 1.6400 0.9816 1.6098 0.3243 0.3320 0.3502 1.5375 0.3854 0.4416 2.5198 0.5152 0.5461 0.6668 0.8798 0.5911 4.2671 0.6552 0.7616 0.7736 2.8814 2.5558 2.3505 1.6773 0.6694 2.3245 1.9835 1.8949 1.4346 1.5520 1.7309 0.9712 2.2635 1.0877 1.2545 1.4632 1.0852 1.1142 1.2747 2.9315 1.2200 1.1964 1.1871 0.9868 1.2514 1.0380 1.1161 1.0829 1.1161 1.2912 1.3525 3.0288 1.4890 1.6945 1.7980 1.7735 2.7947 2.4136 1.3810 5.3062 1.3506 1.3501 1.3521 1.3618 1.3808 1.3971 1.3387 1.4152 1.4357 1.4473 1.4720 2.9477 11.0736 9.7885 13.3582 5.4288 5.4294 5.4230 5.4429 5.4458 5.4637 5.4851 5.4963 5.3928 5.7508 5.7772 5.8095 5.6036 5.8632 5.9118 5.9292 5.9821 6.0221 6.1156 6.1044 6.1072 6.3618 6.4072 6.4906 6.5488 7.8284 0.0930 0.0847 0.0837 0.0060 0.2566 0.6892 0.4893 0.6998 0.0430 0.2417 0.8691 0.0578 0.1084 1.1891 0.0282 2.2377 0.8982 0.0012 0.0738 3.0261 5.5658 0.1175 2.3363 0.2535 0.2634 3.9426 1.5154 4.7524 36.5878 1.2006 79.3768 80.8680 3.8405 70.7628 2.8490 16.5433 0.1436 6.4079 22.9368 0.0642 4.0644 8.3789 2.9844 10.5266 50.6295 5.7346 0.0701 114.1479 0.9511 1.2771 0.0259 47.3643 119.9569 0.0499 188.4446 0.0944 6.1406 1.0236 3.2926 0.1712 0.6540 23.0221 12.5735 8.5627 1.4754 247.6201 0.4126 33.5252 17.6150 0.8952 296.6145 0.0732 6.4910 0.0956 0.1180 2.2261 0.5850 0.0890 0.0347 0.1994 2.8330 0.0889 178.3899 0.2581 0.4294 0.1722 0.6949 4.5280 54.5174 10.6316 2.1758 0.0076 0.0026 0.0865 0.0778 7.9228 3.4318 12.3004 16.4888 5.5118 11.9178 53.3938 52.5048 0.0224 338.5467 287.7934 0.1844 0.7275 9.7005 0.2483 17.8569 0.3437 42.6595 205.2569 37.4167 0.0684 0.3643 1.4326 37.1832 1.1527 20.4068 0.6520 1.3462 166.4342 93.7809 104.1522 55.6731 2.9944 2.1424 11.6730 2.8045 48.9888 8 8 8 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 1 1 0.00 0.02 -0.09 0.01 -0.02 0.16 0.02 -0.02 0.10 0.00 0.02 -0.13 0.00 0.01 -0.03 0.00 0.03 -0.11 -0.01 0.01 -0.04 0.00 0.03 -0.16 -0.01 -0.01 0.10 0.00 0.03 -0.13 -0.01 -0.03 0.08 0.00 0.02 -0.13 -0.01 -0.05 0.25 0.00 0.01 -0.05 0.01 0.01 -0.06 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 -0.01 0.05 0.01 -0.01 0.05 0.01 -0.02 0.10 0.03 0.08 -0.17 -0.04 -0.03 -0.17 -0.03 -0.05 0.01 0.03 0.07 0.02 -0.01 -0.01 -0.08 0.01 0.06 -0.08 -0.06 -0.07 -0.11 0.04 0.09 -0.10 0.01 0.06 -0.18 -0.01 0.00 -0.18 -0.05 -0.10 0.16 0.05 0.07 0.17 -0.01 0.04 -0.12 0.00 0.01 -0.12 -0.08 -0.11 0.00 0.04 0.07 0.02 0.02 0.00 -0.15 -0.01 0.04 -0.15 0.05 0.04 0.34 -0.07 -0.15 0.32 -0.02 -0.06 0.24 0.01 0.01 -0.11 -0.01 0.00 0.01 0.02 0.00 -0.02 0.00 -0.01 0.10 0.01 -0.03 0.19 -0.02 0.10 0.03 -0.01 -0.13 -0.10 0.08 -0.12 0.02 -0.02 0.11 -0.01 0.01 0.06 0.01 0.00 0.14 0.03 -0.03 0.00 -0.05 -0.01 0.15 0.04 0.01 -0.08 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