Gaussian 09 GINC-KIMIK2065 CBGUSER 000090367 EM64L-G09RevD.01 16-Jun-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 284.1788999999998 0 1 AuxInfo=1/0/N:18,19,8,9,14,15,22,20,21,16,17,12,7,13,10,11,6,4,5,2,3,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)(15,16)(18,19)(20,21)/CRV:7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,18.1,19.1/rA:46OOOO1O1CCCCC3C3CC3CCC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s7;s7;s2s4s6;s3s5s6;s1;s12;s2;s3;s13;s13;s14;s15;s16;s17;s20s21;s7;s8;s8;s8;s9;s9;s9;s12;s12;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28973.inp" -scrdir="/scratch/" chk=000090367.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 000090367 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 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 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 12 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 18 19 19 19 20 20 21 21 22 6 12 10 14 11 15 10 11 7 10 11 8 9 23 24 25 26 27 28 29 13 30 31 16 17 18 32 33 19 34 35 20 36 21 37 38 39 40 41 42 43 22 44 22 45 46 1.4271 1.4191 1.3651 1.431 1.3652 1.4311 1.2253 1.2253 1.5544 1.5298 1.5297 1.5368 1.5368 1.0966 1.0961 1.0937 1.0948 1.0964 1.0914 1.0952 1.5005 1.0962 1.0954 1.395 1.3949 1.5137 1.0956 1.0957 1.5138 1.0957 1.0957 1.3949 1.0864 1.3949 1.0869 1.095 1.0951 1.0935 1.0951 1.095 1.0935 1.3948 1.0862 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 10 11 1 1 1 7 7 10 6 6 6 8 8 9 7 7 7 24 24 25 7 7 7 27 27 28 2 2 4 3 3 5 1 1 1 13 13 30 12 12 16 2 2 2 18 18 32 3 3 3 19 19 34 13 13 20 13 13 21 14 14 14 38 38 39 15 15 15 41 41 42 16 16 22 17 17 22 20 20 21 1 2 3 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 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 12 14 15 7 10 11 10 11 11 8 9 23 9 23 23 24 25 26 25 26 26 27 28 29 28 29 29 4 6 6 5 6 6 13 30 31 30 31 31 16 17 17 18 32 33 32 33 33 19 34 35 34 35 35 20 36 36 21 37 37 38 39 40 39 40 40 41 42 43 42 43 43 22 44 44 22 45 45 21 46 46 111.3236 115.6828 115.6718 108.2439 106.0948 106.1078 112.0613 112.0841 111.8176 112.2065 112.1953 110.6263 108.2196 107.6096 105.6657 110.1193 112.3425 111.8392 107.0991 107.1373 108.0528 109.9927 113.3795 111.639 106.6331 106.9873 107.8895 125.2802 110.6001 124.117 125.282 110.6006 124.1145 109.0513 110.1895 115.0026 107.7037 107.8517 106.7794 119.9922 120.0091 119.9987 109.0169 109.4423 109.4412 109.7513 109.7517 109.4229 109.0009 109.4504 109.4447 109.751 109.7498 109.4294 119.9974 120.7231 119.2795 119.9973 120.7284 119.2741 110.5805 110.6029 110.9691 106.8556 108.8621 108.8563 110.5793 110.584 110.972 106.8599 108.8691 108.8628 120.0041 119.9943 120.0016 120.0014 120.004 119.9946 120.0012 120.0025 119.9963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 6 6 6 14 14 10 10 10 15 15 11 11 11 1 1 1 10 10 10 11 11 11 1 1 7 7 11 11 1 1 7 7 10 10 6 6 6 9 9 9 23 23 23 6 6 6 8 8 8 23 23 23 1 1 30 30 31 31 12 12 17 17 12 12 16 16 2 2 2 32 32 32 33 33 33 3 3 3 34 34 34 35 35 35 13 13 36 36 13 13 37 37 16 16 44 44 17 17 45 45 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 6 6 6 12 12 12 10 10 14 14 14 11 11 15 15 15 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 7 10 11 13 30 31 4 6 18 32 33 5 6 19 34 35 8 9 23 8 9 23 8 9 23 2 4 2 4 2 4 3 5 3 5 3 5 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 16 17 16 17 16 17 20 36 20 36 21 37 21 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 22 44 22 44 22 45 22 45 21 46 21 46 20 46 20 46 59.5183 -60.9276 179.998 160.0016 -81.9796 38.743 0.0056 179.4318 179.9957 -59.9566 59.9481 -0.0005 -179.3968 179.9993 -59.9582 59.9616 55.6318 177.7243 -64.5539 172.2827 -65.6248 52.097 -61.0479 61.0446 178.7664 -54.6874 124.7468 -172.6252 6.809 60.5615 -120.0043 144.6446 -34.7602 -97.3974 83.1978 29.4035 -150.0013 -174.3313 -55.0493 66.6636 61.3402 -179.3778 -57.6649 -52.4088 66.8732 -171.4139 177.8481 58.5647 -63.5447 -57.8167 -177.1001 60.7906 57.2135 -62.0699 175.8207 -89.9728 90.0008 150.4557 -29.5707 35.5471 -144.4793 179.9939 -0.0065 0.0203 -179.98 -179.9821 -0.1617 -0.0085 179.8118 -59.0991 59.0683 179.9885 -178.9559 -60.7885 60.1317 60.7566 178.924 -60.1558 -59.0437 59.1165 -179.966 -178.9004 -60.7402 60.1772 60.8054 178.9656 -60.117 -0.023 -179.9912 179.9774 0.0091 -0.0007 179.9541 -179.8236 0.1311 0.0138 -179.9789 179.9821 -0.0106 -0.002 179.9907 -179.9567 0.036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 276 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= 16290 NPrTT= 82344 LenC2= 14434 LenP2D= 44793. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 9.49D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 1 2 0.00027521 0.00000004 0.00000002 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 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 2.78603 2.77846 2.61714 2.82936 2.63256 2.82960 2.36600 2.35241 2.97164 2.94168 2.92054 2.92236 2.92467 2.09498 2.08868 2.08364 2.08799 2.08872 2.08170 2.08835 2.87211 2.09712 2.10312 2.67560 2.67879 2.88058 2.08835 2.08837 2.88088 2.08850 2.08775 2.67160 2.06591 2.66921 2.07506 2.08491 2.08476 2.08876 2.08520 2.08524 2.08865 2.67206 2.07158 2.67368 2.07113 2.07105 2.01469 2.02962 2.02430 1.94813 1.89732 1.80927 1.93959 1.93586 1.92945 1.93534 1.98188 1.83765 1.93212 1.90522 1.86667 1.91246 1.95562 1.94039 1.89876 1.88474 1.86984 1.90238 1.95151 1.94613 1.88720 1.87911 1.89524 2.15709 1.92719 2.19681 2.16093 1.92149 2.19973 1.88846 1.93340 1.92091 1.92510 1.91814 1.87808 2.11688 2.08223 2.08371 1.86118 1.88937 1.88422 1.96593 1.97008 1.88979 1.86411 1.88814 1.88472 1.96665 1.96781 1.88918 2.09549 2.07344 2.11407 2.10270 2.09265 2.08784 1.93642 1.93477 1.91579 1.89095 1.89228 1.89250 1.93568 1.93817 1.91492 1.89118 1.89136 1.89131 2.10242 2.08766 2.09310 2.09518 2.09156 2.09641 2.08680 2.09928 2.09708 1.14917 -0.99637 -3.04935 2.96852 -1.20245 0.87235 0.04251 3.11814 -3.12897 -1.00946 1.03261 0.01460 3.10981 3.10191 -1.05991 0.98107 0.82773 3.01617 -1.23068 2.94898 -1.14578 0.89056 -1.18036 1.00807 3.04441 -1.02562 2.04816 3.10690 -0.10250 0.94939 -2.26001 2.65761 -0.53164 -1.53253 1.56141 0.62714 -2.56211 -2.99058 -0.88125 1.21057 1.07651 -3.09734 -1.00553 -0.97375 1.13559 -3.05578 3.02853 0.94306 -1.18251 -1.06451 3.13321 1.00763 1.00924 -1.07623 3.08138 -0.32356 2.84753 -2.44091 0.73017 1.77434 -1.33775 -3.10568 0.05618 0.00639 -3.11494 3.10018 -0.04476 -0.01248 3.12576 -1.05203 1.04984 3.14011 -3.12214 -1.02027 1.07000 1.01413 3.11599 -1.07692 -1.05482 1.04910 3.13949 -3.12572 -1.02179 1.06860 1.01254 3.11646 -1.07633 0.00360 -3.13378 3.12445 -0.01293 0.00856 -3.14154 -3.12969 0.00339 -0.00757 -3.14122 3.12980 -0.00386 0.00149 3.13516 -3.13156 0.00210 0.00004 0.00010 0.00003 -0.00010 0.00011 -0.00007 0.00037 0.00027 -0.00012 -0.00023 0.00026 -0.00011 0.00000 0.00003 -0.00004 0.00005 0.00005 0.00002 -0.00001 -0.00010 -0.00006 0.00005 -0.00004 -0.00025 0.00005 -0.00001 0.00001 0.00005 0.00004 0.00004 0.00000 0.00001 0.00012 -0.00005 -0.00009 -0.00001 -0.00003 0.00000 -0.00003 -0.00005 0.00002 -0.00011 -0.00011 -0.00008 -0.00004 -0.00002 -0.00026 0.00004 0.00008 -0.00005 -0.00007 0.00009 -0.00011 0.00010 0.00005 -0.00019 0.00012 0.00000 0.00012 0.00004 -0.00009 -0.00004 -0.00005 0.00004 0.00004 0.00003 -0.00002 -0.00004 -0.00004 0.00000 0.00002 0.00004 0.00002 0.00008 0.00006 -0.00015 -0.00016 0.00012 0.00004 -0.00009 -0.00008 0.00011 0.00009 0.00001 -0.00002 0.00003 0.00002 -0.00005 -0.00003 0.00004 -0.00001 0.00004 0.00002 -0.00005 -0.00006 0.00002 0.00005 0.00004 0.00002 -0.00006 0.00006 -0.00007 0.00001 0.00001 -0.00004 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-0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00005 0.00006 0.00004 0.00005 0.00005 0.00006 -0.00002 -0.00003 -0.00002 -0.00003 -0.00003 -0.00003 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00026 -0.00022 -0.00027 -0.00023 -0.00026 -0.00022 0.00004 0.00006 0.00000 0.00002 -0.00005 -0.00005 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 2.78603 2.77846 2.61713 2.82935 2.63254 2.82959 2.36598 2.35238 2.97163 2.94167 2.92054 2.92235 2.92466 2.09497 2.08868 2.08363 2.08799 2.08871 2.08169 2.08834 2.87208 2.09711 2.10312 2.67522 2.67860 2.88057 2.08835 2.08835 2.88085 2.08846 2.08771 2.67157 2.06577 2.66918 2.07475 2.08490 2.08475 2.08876 2.08516 2.08520 2.08864 2.67187 2.07129 2.67329 2.07098 2.07103 2.01469 2.02962 2.02431 1.94813 1.89733 1.80928 1.93959 1.93585 1.92944 1.93534 1.98187 1.83765 1.93212 1.90522 1.86668 1.91246 1.95562 1.94039 1.89876 1.88474 1.86984 1.90238 1.95151 1.94613 1.88720 1.87911 1.89524 2.15709 1.92718 2.19682 2.16092 1.92149 2.19974 1.88847 1.93341 1.92091 1.92510 1.91814 1.87808 2.11689 2.08233 2.08359 1.86118 1.88937 1.88421 1.96592 1.97008 1.88979 1.86413 1.88815 1.88472 1.96664 1.96781 1.88918 2.09549 2.07333 2.11418 2.10282 2.09253 2.08783 1.93641 1.93477 1.91579 1.89096 1.89229 1.89249 1.93567 1.93816 1.91493 1.89117 1.89136 1.89131 2.10254 2.08765 2.09299 2.09518 2.09168 2.09630 2.08669 2.09939 2.09708 1.14915 -0.99639 -3.04937 2.96835 -1.20262 0.87218 0.04251 3.11815 -3.12899 -1.00948 1.03260 0.01459 3.10980 3.10190 -1.05992 0.98106 0.82773 3.01615 -1.23068 2.94898 -1.14578 0.89057 -1.18037 1.00805 3.04440 -1.02557 2.04822 3.10694 -0.10245 0.94944 -2.25995 2.65759 -0.53167 -1.53255 1.56138 0.62711 -2.56214 -2.99058 -0.88124 1.21058 1.07652 -3.09733 -1.00551 -0.97374 1.13559 -3.05577 3.02852 0.94305 -1.18253 -1.06452 3.13319 1.00761 1.00923 -1.07624 3.08137 -0.32382 2.84731 -2.44118 0.72995 1.77408 -1.33797 -3.10564 0.05624 0.00639 -3.11491 3.10014 -0.04481 -0.01249 3.12575 -1.05203 1.04984 3.14011 -3.12214 -1.02027 1.07000 1.01413 3.11599 -1.07692 -1.05482 1.04909 3.13949 -3.12572 -1.02181 1.06859 1.01255 3.11646 -1.07633 0.00360 -3.13377 3.12443 -0.01294 0.00857 -3.14155 -3.12968 0.00339 -0.00757 -3.14122 3.12979 -0.00386 0.00149 3.13515 -3.13155 0.00211 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000374 0.000077 0.001429 0.000275 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.726825e-06 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 1 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 12 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 18 19 19 19 20 20 21 21 22 6 12 10 14 11 15 10 11 7 10 11 8 9 23 24 25 26 27 28 29 13 30 31 16 17 18 32 33 19 34 35 20 36 21 37 38 39 40 41 42 43 22 44 22 45 46 1.4743 1.4703 1.3849 1.4972 1.3931 1.4974 1.252 1.2448 1.5725 1.5567 1.5455 1.5464 1.5477 1.1086 1.1053 1.1026 1.1049 1.1053 1.1016 1.1051 1.5199 1.1098 1.1129 1.4159 1.4176 1.5243 1.1051 1.1051 1.5245 1.1052 1.1048 1.4138 1.0932 1.4125 1.0981 1.1033 1.1032 1.1053 1.1034 1.1035 1.1053 1.414 1.0962 1.4149 1.096 1.096 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 6 10 11 1 1 1 7 7 10 6 6 6 8 8 9 7 7 7 24 24 25 7 7 7 27 27 28 2 2 4 3 3 5 1 1 1 13 13 30 12 12 16 2 2 2 18 18 32 3 3 3 19 19 34 13 13 20 13 13 21 14 14 14 38 38 39 15 15 15 41 41 42 16 16 22 17 17 22 20 20 21 1 2 3 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 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 12 14 15 7 10 11 10 11 11 8 9 23 9 23 23 24 25 26 25 26 26 27 28 29 28 29 29 4 6 6 5 6 6 13 30 31 30 31 31 16 17 17 18 32 33 32 33 33 19 34 35 34 35 35 20 36 36 21 37 37 38 39 40 39 40 40 41 42 43 42 43 43 22 44 44 22 45 45 21 46 46 115.4332 116.2885 115.9837 111.6195 108.7085 103.6637 111.1304 110.9164 110.5494 110.8866 113.5531 105.2898 110.7024 109.1611 106.9521 109.576 112.0486 111.1762 108.791 107.9878 107.1337 108.9981 111.813 111.5051 108.1285 107.6652 108.5892 123.5923 110.4197 125.8679 123.812 110.093 126.0355 108.2009 110.7757 110.0601 110.3003 109.9013 107.6062 121.2881 119.3029 119.3877 106.6378 108.2529 107.9577 112.6394 112.877 108.2767 106.8057 108.1827 107.9866 112.6807 112.7472 108.2421 120.0627 118.7994 121.1275 120.4758 119.8998 119.6241 110.9486 110.8541 109.7664 108.3437 108.4197 108.4321 110.9061 111.0487 109.7168 108.3565 108.3668 108.3644 120.4599 119.6139 119.9258 120.045 119.8376 120.1155 119.5648 120.2796 120.154 -DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 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 12 12 12 6 6 6 14 14 10 10 10 15 15 11 11 11 1 1 1 10 10 10 11 11 11 1 1 7 7 11 11 1 1 7 7 10 10 6 6 6 9 9 9 23 23 23 6 6 6 8 8 8 23 23 23 1 1 30 30 31 31 12 12 17 17 12 12 16 16 2 2 2 32 32 32 33 33 33 3 3 3 34 34 34 35 35 35 13 13 36 36 13 13 37 37 16 16 44 44 17 17 45 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 6 6 6 12 12 12 10 10 14 14 14 11 11 15 15 15 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 7 10 11 13 30 31 4 6 18 32 33 5 6 19 34 35 8 9 23 8 9 23 8 9 23 2 4 2 4 2 4 3 5 3 5 3 5 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 16 17 16 17 16 17 20 36 20 36 21 37 21 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 22 44 22 44 22 45 22 45 21 46 21 46 20 46 20 65.8424 -57.0877 -174.7149 170.0834 -68.8956 49.9817 2.4357 178.6561 -179.277 -57.838 59.1642 0.8367 178.1791 177.7266 -60.7283 56.2112 47.4257 172.8135 -70.5126 168.9639 -65.6483 51.0256 -67.6297 57.7581 174.432 -58.7636 117.3512 178.0124 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 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 0 284.1788999999998 AuxInfo=1/0/N:18,19,8,9,14,15,22,20,21,16,17,12,7,13,10,11,6,4,5,2,3,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)(15,16)(18,19)(20,21)/CRV:7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,18.1,19.1/rA:46OOOO1O1CCCCC3C3CC3CCC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s7;s7;s2s4s6;s3s5s6;s1;s12;s2;s3;s13;s13;s14;s15;s16;s17;s20s21;s7;s8;s8;s8;s9;s9;s9;s12;s12;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.697207 0.000000 3.487089 2.954303 0.000000 3.364646 2.301551 3.399778 0.000000 2.729605 3.860702 2.301686 4.669775 0.000000 1.427060 2.381894 2.381937 2.438149 2.438040 0.000000 2.416956 3.753413 3.303533 2.836805 3.256593 1.554432 0.000000 2.889815 4.934118 4.100115 4.359467 3.195549 2.565896 1.536822 0.000000 3.792204 4.392153 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2.568391 3.121350 3.071490 2.549647 0.000000 1.470296 3.389432 4.804886 3.535779 4.199256 2.489416 3.085659 3.507819 4.549840 2.931849 3.754242 0.000000 2.422334 4.303684 5.914498 4.916532 4.905904 3.780408 4.496815 4.614506 5.998788 4.225215 4.760461 1.519853 0.000000 4.230159 1.497232 4.062912 2.757537 5.257395 3.815747 5.029052 6.338348 5.439837 2.448770 4.290242 4.467781 5.266211 0.000000 4.781839 4.150645 1.497359 4.980394 2.759537 3.805293 4.539543 5.125103 4.226302 4.167025 2.451643 6.131757 7.099287 5.115441 0.000000 2.752880 4.429394 5.923278 5.627697 4.628625 4.184347 5.192063 5.217621 6.640696 4.701766 4.745746 2.559256 1.415867 5.425107 6.891017 0.000000 3.732064 5.494738 7.241362 5.808592 6.264786 4.997348 5.463934 5.498066 6.969239 5.335860 6.103463 2.535416 1.417557 6.275682 8.474924 2.446212 0.000000 4.964198 2.423270 4.795731 4.243746 5.718896 4.820617 6.219647 7.379973 6.712472 3.713378 4.989915 5.288740 5.739919 1.524338 5.545010 5.552449 6.766713 0.000000 5.958640 4.719207 2.426143 5.317238 4.246961 4.817980 5.448934 6.259134 4.804686 4.772108 3.720874 7.187897 8.250607 5.308168 1.524497 8.117503 9.597416 5.739610 0.000000 4.158424 5.680300 7.246590 6.968233 5.823165 5.594952 6.572711 6.480895 8.038922 6.069488 6.072993 3.853352 2.451296 6.529087 8.116146 1.413751 2.819737 6.436631 9.358411 0.000000 4.864156 6.543194 8.358243 7.113874 7.194058 6.227220 6.791338 6.712272 8.313524 6.572007 7.184801 3.839834 2.456743 7.248066 9.497564 2.828811 1.412484 7.505408 10.666413 2.444460 0.000000 5.038684 6.625633 8.364368 7.621713 7.009467 6.481062 7.271335 7.142487 8.788289 6.887513 7.175808 4.358994 2.839841 7.362452 9.342867 2.454553 2.449099 7.360991 10.563061 1.413992 1.414850 0.000000 2.800527 3.983284 4.091689 2.632165 4.309100 2.149720 1.108614 2.178520 2.150544 2.680347 3.484351 2.801024 4.272242 5.028159 5.494758 5.225215 5.021017 6.323459 6.293013 6.570700 6.411264 7.082797 0.000000 3.888250 5.893519 4.964558 4.968329 4.395606 3.522188 2.181410 1.105284 2.796561 4.734083 4.147154 4.239537 5.341677 7.173032 5.978935 6.090903 6.026078 8.310283 7.007427 7.303685 7.253680 7.824047 2.481187 0.000000 2.492202 5.045001 4.611396 4.760900 3.441199 2.765489 2.210757 1.102615 3.519095 4.169114 3.422070 2.933395 3.781389 6.431820 5.662888 4.372850 4.608034 7.355222 6.910213 5.552239 5.743797 6.152284 2.576961 1.795144 0.000000 3.322059 5.266860 3.789928 4.986070 2.808980 2.904144 2.201550 1.104916 2.788028 4.371039 2.869627 4.255378 5.251769 6.685492 4.554881 5.602513 6.259416 7.612858 5.772674 6.835071 7.386533 7.642110 3.105104 1.787951 1.776069 0.000000 4.691077 5.406981 4.170944 3.881181 4.886084 3.548889 2.175022 2.782364 1.105303 4.098501 4.104101 5.144476 6.588226 6.382162 5.213307 7.360367 7.408878 7.715688 5.722891 8.731766 8.774336 9.368487 2.452060 2.577018 3.807260 3.127289 0.000000 4.245618 4.028952 3.033287 2.506570 4.460003 2.841896 2.208117 3.516507 1.101591 2.810468 3.368070 4.799222 6.291940 4.820174 4.228967 6.947607 7.261428 6.170476 4.510176 8.359921 8.622653 9.111799 2.518018 3.810244 4.384687 3.807971 1.786869 0.000000 4.240565 4.719874 2.678031 3.906499 3.538959 2.945374 2.206919 2.794466 1.105106 3.677847 2.818758 5.162110 6.519679 5.830476 3.499710 6.966311 7.603050 6.960608 4.126780 8.348004 8.887504 9.220624 3.088471 3.147135 3.807761 2.581156 1.784455 1.791902 0.000000 2.133272 4.217906 5.253303 3.797365 4.648650 2.844273 2.831821 3.047774 4.311017 3.448185 4.204158 1.109750 2.170677 5.281519 6.610676 3.382779 2.728961 6.254906 7.660025 4.565205 4.107832 4.860798 2.320796 3.539521 2.465181 3.981561 4.683015 4.689685 5.030108 0.000000 2.126714 2.894242 4.854375 2.869520 4.746140 2.692895 3.382332 4.195077 4.651104 2.492146 4.061798 1.112926 2.167977 3.688034 6.256441 3.163700 2.957480 4.623509 7.121859 4.390363 4.244424 4.830013 2.918424 4.875165 3.830771 4.971104 5.277319 4.644055 5.369224 1.793683 0.000000 4.396548 2.121192 4.859845 2.678860 5.916750 4.128376 5.176426 6.506102 5.697838 2.700269 4.928422 4.262901 5.029211 1.105110 6.048249 5.402428 5.836180 2.200397 6.278403 6.456657 6.820279 7.097935 4.936042 7.252376 6.530960 7.018045 6.527988 5.067920 6.267407 5.004467 3.299789 0.000000 4.874008 2.117373 3.939057 2.722332 5.569621 4.143594 5.175755 6.588590 5.264953 2.705146 4.497534 5.213782 6.181371 1.105115 4.906934 6.402225 7.199788 2.203328 4.802165 7.563487 8.246287 8.411032 5.219304 7.356334 6.856610 6.882923 6.182296 4.481535 5.611918 5.904560 4.441055 1.791242 0.000000 5.070807 4.979778 2.120451 5.581901 2.727680 4.124025 4.567609 4.863252 4.172595 4.794483 2.720280 6.462933 7.431737 6.069134 1.105185 7.244764 8.785669 6.566971 2.201106 8.460753 9.812968 9.672574 5.617483 5.631750 5.468638 4.106940 5.032898 4.410635 3.249735 6.808177 6.737462 6.939241 5.886598 0.000000 4.808528 4.167678 2.117615 5.468720 2.674299 4.121810 5.115295 5.604045 5.074063 4.492977 2.684322 6.198036 6.961184 5.124983 1.104788 6.539760 8.371367 5.262142 2.201620 7.655526 9.268738 8.956635 6.050327 6.556807 5.957099 5.021800 6.099432 5.107477 4.416559 6.814700 6.362335 6.115186 5.079417 1.790647 0.000000 2.357256 3.864178 5.081215 5.342193 3.724173 3.667573 4.861513 4.937071 6.202964 4.262070 3.929971 2.753737 2.165915 4.982885 5.929091 1.093231 3.430582 5.037032 7.181561 2.189013 3.921814 3.450944 5.104312 5.923830 4.222674 5.144728 7.025025 6.501101 6.387288 3.673154 3.337817 5.178265 5.903783 6.299609 5.506195 0.000000 4.117024 5.812969 7.535829 5.689701 6.756823 5.182622 5.384194 5.471412 6.831361 5.440797 6.461280 2.734871 2.183369 6.524061 8.861514 3.442474 1.098075 7.206999 9.914298 3.917754 2.175830 3.441538 4.748786 5.827576 4.666709 6.366523 7.135309 7.100935 7.584461 2.558283 3.000596 5.960951 7.362396 9.150467 8.884303 4.337069 0.000000 5.156347 2.676664 4.394133 4.677617 5.356979 4.911530 6.359241 7.448744 6.739633 3.993660 4.732671 5.756659 6.228783 2.177939 4.875238 5.876894 7.382568 1.103287 5.018145 6.772350 8.109989 7.841148 6.645651 8.427144 7.483564 7.521006 7.798382 6.238940 6.811492 6.728759 5.246344 3.114259 2.550450 5.930047 4.477160 5.182917 7.894365 0.000000 4.700481 2.674167 5.228521 4.647430 5.709314 4.891303 6.352335 7.367977 7.075674 3.984237 5.136255 4.906077 5.082503 2.176690 6.016025 4.763599 6.056398 1.103207 6.439666 5.505630 6.652030 6.409938 6.418737 8.328698 7.178663 7.636684 8.067917 6.666052 7.353359 5.948432 4.318195 2.547565 3.115311 6.969058 5.618794 4.333097 6.602878 1.788973 0.000000 5.994460 3.396838 5.729394 4.891294 6.802502 5.814318 7.141356 8.372026 7.549189 4.578115 6.034774 6.190988 6.612174 2.164477 6.428079 6.471707 7.522873 1.105325 6.428622 7.264472 8.210303 8.095060 7.163047 9.262854 8.369774 8.642369 8.516990 6.903643 7.838422 7.127149 5.419395 2.549970 2.555985 7.484308 6.172539 6.037760 7.909745 1.791547 1.791622 0.000000 5.995542 4.258907 2.680897 5.033829 4.652890 4.905561 5.726466 6.715176 5.195112 4.534941 3.989089 7.120246 8.146556 4.580593 2.177660 8.002730 9.474780 4.904603 1.103438 9.216508 10.518228 10.406054 6.445544 7.510762 7.290259 6.368313 6.166871 4.718734 4.714131 7.693808 6.906574 5.590948 4.003483 3.114570 2.547355 7.090202 9.802679 4.163306 5.702092 5.490708 0.000000 6.204766 5.051181 2.680304 5.149379 4.684072 4.903486 5.238927 6.108342 4.314333 4.827939 4.011538 7.347892 8.548730 5.610851 2.179473 8.586086 9.838972 6.279263 1.103462 9.893500 10.997484 11.025753 6.036050 6.715930 6.894790 5.673991 5.109987 3.947539 3.640798 7.683825 7.248508 6.475359 4.980941 2.551991 3.116021 7.720715 10.040176 5.692948 7.032110 6.927469 1.789446 0.000000 6.874825 5.706182 3.398584 6.420533 4.891574 5.808607 6.429195 7.108079 5.762004 5.843454 4.582272 8.163393 9.156904 6.259040 2.163937 8.916932 10.529400 6.524345 1.105264 10.100686 11.547933 11.357907 7.322399 7.845908 7.751501 6.505949 6.629341 5.534222 4.978402 8.650875 8.147168 7.269573 5.757061 2.549470 2.553056 7.930361 10.896543 5.691064 7.212294 7.170185 1.791024 1.791016 0.000000 4.780791 6.113055 7.535298 7.655271 6.004315 6.165480 7.253689 7.125937 8.664959 6.661124 6.400814 4.732306 3.441851 6.943931 8.232947 2.175339 3.915929 6.639261 9.489547 1.096234 3.438821 2.178920 7.375530 8.009462 6.226082 7.337118 9.420609 8.988575 8.860571 5.505219 5.259438 6.999533 7.976078 8.579329 7.640582 2.520686 5.013917 6.843816 5.672998 7.460130 9.344785 10.125460 10.139440 0.000000 5.844694 7.489575 9.359211 7.887235 8.232076 7.160850 7.601384 7.495642 9.111938 7.458713 8.194911 4.710751 3.447368 8.111373 10.536456 3.924784 2.176417 8.399024 11.687013 3.439750 1.095996 2.181535 7.119368 7.926690 6.526537 8.231560 9.488503 9.417212 9.747160 4.820149 5.039489 7.585476 9.097743 10.840431 10.339329 5.017723 2.500583 9.066693 7.545888 9.035643 11.530937 11.978728 12.588904 4.347471 0.000000 6.101750 7.616496 9.368583 8.689095 7.943978 7.550437 8.353499 8.172339 9.872196 7.948087 8.180720 5.454893 3.935792 8.291366 10.287339 3.447823 3.442818 8.167356 11.518459 2.182484 2.181911 1.095953 8.172745 8.839079 7.158328 8.636803 10.449691 10.202926 10.282545 5.936294 5.902259 8.024358 9.360933 10.613648 9.837830 4.359350 4.346570 8.634863 7.162366 8.847415 11.347909 12.024409 12.277287 2.513486 2.515288 0.000000 0.3941920 0.1684828 0.1517288 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= 257 257 257 257 257 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 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 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= 16290 NPrTT= 82344 LenC2= 14286 LenP2D= 44018. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 1.07D-03 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 259 259 259 259 259 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1036.44590455994 -1036.37150370345 0.074400856492 -1036.75348801146 -0.381984308013 -1036.85471648319 -0.101228471729 -1036.96458686976 -0.109870386575 -1036.97001410479 -0.005427235023 -1036.97033726143 -0.000323156645 -1036.97048930968 -0.000152048248 -1036.97051159968 -0.000022290003 -1036.97075654256 -0.000244942881 -1036.97075979244 -0.000003249878 -1036.97075874290 0.000001049539 -1036.97076024919 -0.000001506286 -1036.97076029800 -0.000000048809 -1036.97076029994 -0.000000001942 -1036.97076030005 -0.000000000112 -1036.97076030006 -0.000000000009 -1036.97076030006 0.000000000000 -1036.97076030 18 1.033430367213e+03 -6.330924848735e+03 2.306148349547e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237330 IEndB= 237330 NGot= 402653184 MDV= 402504587 LenX= 402504587 LenY= 402432322 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. -3.47203982e-01 -8.35270306e-01 2.87389505e-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 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 0.005913940 -0.003749251 -0.031268345 0.004313879 0.010178973 -0.017404830 0.003100222 -0.005729579 0.022034024 -0.005743303 -0.010404347 0.039001605 0.000117065 0.014003681 -0.026909115 -0.005313837 0.008434866 0.009455048 -0.024124198 0.008776439 0.003944769 0.004265821 0.000656144 -0.001441104 -0.005781138 0.001260385 0.003455302 -0.011229125 0.014085594 -0.021886820 0.015860073 -0.004104766 0.019810647 0.035119978 0.008510089 0.011134836 -0.012597986 0.003380858 0.003806745 0.000927539 -0.028207245 0.009488331 -0.023793207 -0.005991265 -0.019858969 -0.000218557 -0.009146495 0.001767426 0.002425892 0.008646855 -0.002020158 0.002000239 0.003540767 -0.008409855 0.001295589 -0.002837305 0.009147500 0.001954306 -0.011502874 0.000587306 0.006830671 0.008224169 -0.004875221 0.011557344 -0.003270537 -0.004988703 0.005770433 -0.007150620 0.002321599 -0.001385895 0.003555291 0.005724618 0.005152186 -0.001045092 -0.005083759 -0.002781064 -0.000323502 -0.005405373 0.000365535 0.006100682 0.002524611 0.000735868 -0.006454850 0.002307795 -0.004700814 0.000721267 -0.005575166 -0.001120003 0.008571148 0.004365966 -0.007813650 -0.006835174 0.005456523 0.001165538 0.001394411 0.008472277 -0.005423599 0.000796822 0.006270815 0.000642551 0.006638845 -0.004636364 0.004440810 0.001546785 -0.006491473 -0.005716184 -0.003200872 0.002680945 -0.003655580 0.005748638 0.000698482 -0.004367974 -0.001684649 -0.004303801 0.006341723 0.000014132 -0.001609562 -0.000284516 -0.005494191 0.003765427 0.001561623 -0.006405426 -0.000024632 -0.004322378 0.002809993 0.004069382 -0.003841708 -0.000253349 -0.005192975 0.002125306 -0.006409458 0.000167907 0.004162545 0.004447435 -0.002624552 0.006068042 -0.001843423 -0.002449108 0.039001605 0.009562419 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1036.99613191041 -1036.99610554986 0.000026360544 -1036.99639638481 -0.000290834948 -1036.99639889484 -0.000002510026 -1036.99639687522 0.000002019615 -1036.99639921630 -0.000002341080 -1036.99639928086 -0.000000064553 -1036.99639928103 -0.000000000170 -1036.99639928107 -0.000000000041 -1036.99639928114 -0.000000000068 -1036.99639928 10 1.031924720734e+03 -6.243454283756e+03 2.263597748351e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237330 IEndB= 237330 NGot= 402653184 MDV= 402504587 LenX= 402504587 LenY= 402432322 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 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 -18.811023 -18.809874 -18.776096 -18.769684 -18.765199 -10.035247 -10.031962 -9.988931 -9.961905 -9.961741 -9.952669 -9.914753 -9.912614 -9.902586 -9.902272 -9.900578 -9.900358 -9.899522 -9.898732 -9.894062 -9.878855 -9.876867 -1.020170 -1.010450 -0.948874 -0.938092 -0.933410 -0.773606 -0.747075 -0.711943 -0.707232 -0.695558 -0.668179 -0.658884 -0.613715 -0.606232 -0.593746 -0.576060 -0.540974 -0.536349 -0.526261 -0.519021 -0.495018 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22.669927 22.671257 22.682761 22.694745 22.782236 41.514986 41.528038 41.572275 41.576862 41.602680 29.114871 29.115155 29.116403 29.116432 29.116427 15.955473 15.955188 15.957471 15.959557 15.959707 15.957529 15.958634 15.955051 15.955560 15.955644 15.956543 15.956240 15.956034 15.956519 15.954600 15.956344 15.956390 2.430593 2.523385 2.497454 2.816586 2.804999 1.495661 1.568281 1.480367 1.549445 1.578460 1.602224 1.637992 1.504055 1.520271 1.658311 1.557761 1.453266 1.478241 1.599627 1.595471 1.627927 1.541601 1.355066 1.195978 1.171550 1.251893 1.291766 1.191284 2.163086 2.057605 1.470613 1.321608 1.295899 1.439481 1.404981 1.255348 1.472708 1.458825 1.259968 1.195500 1.504706 1.262763 1.088162 1.281061 1.279324 1.564501 1.088072 1.803942 1.842791 1.511840 1.367215 1.330290 1.364159 2.052460 2.197363 2.322640 2.366837 2.382975 1.459349 1.451101 1.823900 2.361388 2.342065 1.401899 1.418203 2.140320 2.264754 1.994634 1.317022 1.276088 1.264526 1.357152 1.314247 1.208211 1.320080 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2.930245 2.914967 2.858721 2.699638 2.868995 2.877602 2.600351 2.616068 2.784256 2.643670 2.644104 2.661045 2.667652 2.677330 2.827221 2.858332 2.661973 2.611405 2.668575 2.697014 2.678568 2.836959 2.968083 2.929542 2.769775 2.798602 3.134300 2.949039 2.815891 3.243501 3.093014 3.191872 2.923387 5.093648 5.141562 5.407403 5.436056 5.496985 57.407435 57.406024 57.404826 57.406149 57.399933 57.410238 57.405994 57.406685 57.387691 57.386668 57.389496 57.392993 57.391680 57.394769 57.391615 57.388961 57.380912 105.848704 105.847151 105.838869 105.838640 105.838772 1.031924720734D+03 PT18824.500S 2017-06-16T22:11:18.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O 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 -0.221371 -0.219905 -0.240522 -0.197623 -0.180262 0.175430 -0.123474 -0.725382 -0.749552 0.162198 0.166947 -0.490836 0.511722 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6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|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 1.13240 0.85926 0.94215 0.95705 0.92612 1.36322 1.11389 0.17735 0.47499 0.34108 1.13241 0.85921 0.95163 0.90964 1.24274 0.97936 1.19052 0.45218 0.14413 0.38806 1.13241 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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 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 -0.287519 -0.249887 -0.275308 -0.223249 -0.198293 0.186724 -0.107647 -0.711590 -0.716102 0.188979 0.177818 -0.400552 0.396987 -0.228282 -0.221591 -0.391563 -0.397943 -0.671913 -0.673282 -0.218521 -0.226152 -0.241909 0.230091 0.207564 0.247262 0.229732 0.207734 0.258677 0.210532 0.215997 0.225129 0.227787 0.229980 0.227218 0.235162 0.283163 0.226510 0.229352 0.237560 0.211519 0.228637 0.232124 0.213512 0.224953 0.224328 0.226275 0.00000 -6.11337319e-01 -8.60512558e-01 4.15866602e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5539 -2.1872 1.0570 2.8837 -113.0906 -120.3186 -136.8447 3.8150 8.2975 5.2700 10.3273 3.0994 -13.4267 3.8150 8.2975 5.2700 1.4595 -32.3311 -22.1875 -18.2864 -6.6824 -39.4886 21.9716 -15.2626 23.3468 8.5414 -6141.0458 -2266.9573 -1432.8571 -104.2168 172.4848 -176.9754 -18.1485 87.6159 62.3526 -1572.6477 -1276.6096 -590.3747 102.1604 24.4041 -60.0533 0 -1036.9963993 5.191E-9 1.068E-4 7.6781203,2.3043326,-9.9824529,2.8363556,6.1690156,3.9181295 C01 [X(C17H24O5)] -0.6113373 -0.8605126 0.4158666 @ 0.000125809 -0.000115771 -0.000012737 -0.000064553 -0.000118489 0.000032691 -0.000165023 -0.000094216 -0.000150074 -0.000005982 0.000134195 0.000370953 0.000019096 -0.000012813 -0.000286007 -0.000021178 0.000186181 -0.000031295 -0.000073537 0.000047777 -0.000012181 0.000010656 -0.000050443 0.000089322 -0.000110537 0.000002670 0.000021750 0.000077999 0.000103793 -0.000465033 -0.000147588 0.000098469 0.000241923 0.000076646 0.000000501 0.000093469 -0.000171223 -0.000427353 -0.000066375 0.000235567 0.000101622 -0.000155183 0.000104620 -0.000046443 0.000155234 0.000184789 0.000376759 0.000148572 0.000131288 0.000095665 0.000022753 0.000013477 -0.000019371 -0.000034789 -0.000047816 -0.000027484 0.000156281 0.000082963 0.000042218 -0.000104656 -0.000022878 0.000038763 -0.000060113 -0.000074181 0.000005536 0.000004037 0.000023819 -0.000071330 0.000025713 -0.000004472 -0.000056471 0.000011773 0.000040078 -0.000038882 -0.000015070 0.000019323 -0.000016375 -0.000074362 0.000039978 0.000013623 0.000030059 0.000035992 0.000006057 0.000007731 0.000072416 -0.000027681 0.000074015 -0.000159910 0.000049734 0.000002704 0.000117945 0.000042122 0.000002065 -0.000078349 -0.000016589 0.000073183 -0.000040999 0.000001390 0.000036134 0.000023836 0.000017443 -0.000070798 -0.000040399 0.000034945 -0.000056174 -0.000124595 -0.000153382 0.000045435 -0.000020944 -0.000148247 -0.000031509 -0.000007145 0.000011905 0.000011089 -0.000021566 0.000008268 0.000019813 -0.000004878 -0.000000793 -0.000007393 0.000010528 0.000016823 -0.000050341 0.000022743 0.000021500 -0.000071843 -0.000017666 -0.000017734 -0.000008602 -0.000002624 0.000047487 0.000095530 -0.000025406 -0.000018885 -0.000029099 -0.000016120 -0.000026695 0.000021404 284.1788999999998 AuxInfo=1/0/N:18,19,8,9,14,15,22,20,21,16,17,12,7,13,10,11,6,4,5,2,3,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)(15,16)(18,19)(20,21)/CRV:7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,18.1,19.1/rA:46OOOO1O1CCCCC3C3CC3CCC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s7;s7;s2s4s6;s3s5s6;s1;s12;s2;s3;s13;s13;s14;s15;s16;s17;s20s21;s7;s8;s8;s8;s9;s9;s9;s12;s12;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000090367 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C17H24O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 284.1788999999998 0 1 AuxInfo=1/0/N:18,19,8,9,14,15,22,20,21,16,17,12,7,13,10,11,6,4,5,2,3,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)(15,16)(18,19)(20,21)/CRV:7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,18.1,19.1/rA:46OOOO1O1CCCCC3C3CC3CCC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s7;s7;s2s4s6;s3s5s6;s1;s12;s2;s3;s13;s13;s14;s15;s16;s17;s20s21;s7;s8;s8;s8;s9;s9;s9;s12;s12;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30561.inp" -scrdir="/scratch/" chk=000090367-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 000090367 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 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 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000522 0.000115 0.099547 0.025529 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.722012e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1910.9353605517 268 624 268 83 83 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 0 284.1788999999998 AuxInfo=1/0/N:18,19,8,9,14,15,22,20,21,16,17,12,7,13,10,11,6,4,5,2,3,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)(15,16)(18,19)(20,21)/CRV:7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,18.1,19.1/rA:46OOOO1O1CCCCC3C3CC3CCC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s7;s7;s2s4s6;s3s5s6;s1;s12;s2;s3;s13;s13;s14;s15;s16;s17;s20s21;s7;s8;s8;s8;s9;s9;s9;s12;s12;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.840549 0.000000 3.565095 2.949594 0.000000 3.451993 2.324732 3.537978 0.000000 2.734187 3.819319 2.328169 4.794329 0.000000 1.474306 2.417769 2.410087 2.504939 2.490332 0.000000 2.520871 3.799527 3.225977 2.895401 3.347291 1.572526 0.000000 2.898234 4.980165 4.083151 4.406193 3.344136 2.568719 1.546447 0.000000 3.901976 4.403109 3.091363 3.150190 3.966029 2.610201 1.547666 2.545380 0.000000 2.463546 1.384934 2.712098 1.252032 3.683717 1.556670 2.580882 3.939976 3.161731 0.000000 2.374569 2.874087 1.393089 3.607711 1.244845 1.545484 2.568391 3.121350 3.071490 2.549647 0.000000 1.470296 3.389431 4.804886 3.535778 4.199257 2.489416 3.085660 3.507819 4.549840 2.931848 3.754242 0.000000 2.422334 4.303684 5.914498 4.916532 4.905904 3.780408 4.496815 4.614506 5.998787 4.225214 4.760460 1.519853 0.000000 4.230159 1.497233 4.062912 2.757537 5.257396 3.815747 5.029053 6.338348 5.439838 2.448771 4.290242 4.467781 5.266212 0.000000 4.781840 4.150645 1.497359 4.980394 2.759538 3.805293 4.539543 5.125104 4.226302 4.167025 2.451643 6.131757 7.099287 5.115441 0.000000 2.752881 4.429394 5.923278 5.627697 4.628625 4.184347 5.192064 5.217621 6.640696 4.701766 4.745746 2.559256 1.415868 5.425107 6.891018 0.000000 3.732064 5.494738 7.241362 5.808592 6.264786 4.997349 5.463935 5.498066 6.969239 5.335860 6.103463 2.535417 1.417557 6.275682 8.474925 2.446212 0.000000 4.964198 2.423271 4.795730 4.243747 5.718897 4.820618 6.219648 7.379974 6.712473 3.713379 4.989915 5.288740 5.739919 1.524338 5.545010 5.552449 6.766713 0.000000 5.958640 4.719206 2.426142 5.317238 4.246961 4.817979 5.448934 6.259135 4.804686 4.772109 3.720874 7.187897 8.250606 5.308168 1.524497 8.117503 9.597416 5.739610 0.000000 4.158425 5.680300 7.246591 6.968233 5.823165 5.594952 6.572712 6.480895 8.038922 6.069488 6.072994 3.853353 2.451297 6.529088 8.116147 1.413752 2.819737 6.436632 9.358410 0.000000 4.864156 6.543194 8.358244 7.113874 7.194059 6.227221 6.791339 6.712272 8.313524 6.572007 7.184802 3.839835 2.456744 7.248066 9.497565 2.828811 1.412484 7.505408 10.666413 2.444461 0.000000 5.038685 6.625634 8.364368 7.621713 7.009468 6.481062 7.271336 7.142487 8.788289 6.887513 7.175809 4.358995 2.839842 7.362452 9.342868 2.454553 2.449098 7.360992 10.563061 1.413993 1.414850 0.000000 2.800526 3.983283 4.091689 2.632165 4.309100 2.149719 1.108614 2.178520 2.150544 2.680346 3.484351 2.801023 4.272241 5.028159 5.494758 5.225214 5.021017 6.323459 6.293013 6.570700 6.411264 7.082796 0.000000 3.888249 5.893518 4.964558 4.968329 4.395606 3.522188 2.181409 1.105284 2.796560 4.734082 4.147153 4.239537 5.341676 7.173032 5.978935 6.090902 6.026077 8.310283 7.007427 7.303685 7.253680 7.824047 2.481187 0.000000 2.492202 5.045001 4.611396 4.760900 3.441199 2.765489 2.210757 1.102614 3.519094 4.169113 3.422070 2.933396 3.781389 6.431820 5.662888 4.372850 4.608035 7.355223 6.910213 5.552239 5.743798 6.152284 2.576961 1.795144 0.000000 3.322059 5.266860 3.789928 4.986070 2.808980 2.904144 2.201549 1.104916 2.788027 4.371038 2.869627 4.255378 5.251769 6.685492 4.554881 5.602513 6.259417 7.612858 5.772674 6.835071 7.386533 7.642110 3.105104 1.787951 1.776069 0.000000 4.691077 5.406981 4.170945 3.881181 4.886085 3.548890 2.175021 2.782365 1.105303 4.098501 4.104102 5.144476 6.588226 6.382163 5.213308 7.360367 7.408878 7.715689 5.722892 8.731766 8.774336 9.368487 2.452060 2.577019 3.807260 3.127289 0.000000 4.245617 4.028953 3.033286 2.506571 4.460004 2.841896 2.208116 3.516508 1.101591 2.810468 3.368070 4.799222 6.291939 4.820175 4.228967 6.947607 7.261429 6.170476 4.510176 8.359921 8.622653 9.111799 2.518018 3.810244 4.384686 3.807970 1.786869 0.000000 4.240564 4.719874 2.678031 3.906499 3.538959 2.945374 2.206919 2.794467 1.105107 3.677848 2.818758 5.162110 6.519679 5.830476 3.499710 6.966311 7.603050 6.960608 4.126781 8.348004 8.887505 9.220624 3.088471 3.147135 3.807761 2.581155 1.784456 1.791902 0.000000 2.133272 4.217905 5.253303 3.797365 4.648651 2.844274 2.831821 3.047774 4.311017 3.448184 4.204158 1.109750 2.170676 5.281519 6.610676 3.382779 2.728961 6.254906 7.660025 4.565205 4.107832 4.860798 2.320796 3.539521 2.465181 3.981561 4.683015 4.689685 5.030109 0.000000 2.126714 2.894242 4.854374 2.869519 4.746140 2.692895 3.382333 4.195077 4.651104 2.492145 4.061798 1.112925 2.167976 3.688034 6.256441 3.163700 2.957480 4.623509 7.121858 4.390363 4.244424 4.830013 2.918424 4.875165 3.830772 4.971104 5.277319 4.644055 5.369224 1.793683 0.000000 4.396548 2.121192 4.859844 2.678860 5.916750 4.128376 5.176426 6.506102 5.697838 2.700269 4.928421 4.262900 5.029210 1.105109 6.048249 5.402428 5.836180 2.200397 6.278402 6.456657 6.820279 7.097936 4.936041 7.252375 6.530960 7.018044 6.527988 5.067920 6.267407 5.004467 3.299788 0.000000 4.874008 2.117373 3.939057 2.722333 5.569622 4.143594 5.175755 6.588590 5.264953 2.705146 4.497533 5.213782 6.181371 1.105116 4.906934 6.402225 7.199788 2.203328 4.802164 7.563487 8.246288 8.411032 5.219304 7.356334 6.856610 6.882923 6.182296 4.481535 5.611918 5.904560 4.441055 1.791242 0.000000 5.070807 4.979777 2.120450 5.581901 2.727680 4.124024 4.567608 4.863252 4.172595 4.794483 2.720280 6.462932 7.431736 6.069134 1.105185 7.244764 8.785669 6.566971 2.201106 8.460753 9.812968 9.672574 5.617482 5.631750 5.468637 4.106940 5.032898 4.410634 3.249735 6.808177 6.737461 6.939240 5.886597 0.000000 4.808528 4.167677 2.117615 5.468720 2.674298 4.121810 5.115295 5.604045 5.074064 4.492978 2.684322 6.198036 6.961184 5.124983 1.104789 6.539760 8.371367 5.262142 2.201620 7.655526 9.268738 8.956635 6.050326 6.556807 5.957099 5.021800 6.099433 5.107477 4.416559 6.814700 6.362334 6.115185 5.079417 1.790647 0.000000 2.357257 3.864177 5.081215 5.342193 3.724173 3.667573 4.861514 4.937070 6.202964 4.262070 3.929972 2.753737 2.165916 4.982885 5.929091 1.093231 3.430582 5.037032 7.181560 2.189014 3.921815 3.450944 5.104312 5.923829 4.222674 5.144728 7.025025 6.501101 6.387288 3.673154 3.337816 5.178264 5.903783 6.299608 5.506195 0.000000 4.117025 5.812969 7.535829 5.689701 6.756824 5.182623 5.384195 5.471413 6.831361 5.440796 6.461280 2.734872 2.183369 6.524061 8.861514 3.442474 1.098075 7.206999 9.914298 3.917755 2.175830 3.441538 4.748786 5.827576 4.666710 6.366524 7.135309 7.100936 7.584462 2.558284 3.000597 5.960951 7.362396 9.150467 8.884304 4.337069 0.000000 5.156347 2.676664 4.394133 4.677617 5.356979 4.911530 6.359241 7.448744 6.739633 3.993661 4.732671 5.756658 6.228783 2.177939 4.875238 5.876894 7.382568 1.103287 5.018145 6.772349 8.109989 7.841148 6.645650 8.427144 7.483564 7.521006 7.798382 6.238941 6.811492 6.728758 5.246343 3.114259 2.550450 5.930047 4.477160 5.182917 7.894365 0.000000 4.700481 2.674167 5.228521 4.647430 5.709315 4.891303 6.352335 7.367977 7.075675 3.984237 5.136255 4.906076 5.082503 2.176690 6.016025 4.763599 6.056398 1.103207 6.439665 5.505630 6.652031 6.409938 6.418736 8.328698 7.178664 7.636684 8.067917 6.666052 7.353359 5.948431 4.318195 2.547565 3.115311 6.969058 5.618794 4.333097 6.602877 1.788973 0.000000 5.994460 3.396838 5.729393 4.891294 6.802502 5.814318 7.141356 8.372026 7.549189 4.578115 6.034774 6.190988 6.612174 2.164476 6.428079 6.471707 7.522873 1.105324 6.428621 7.264472 8.210303 8.095061 7.163047 9.262854 8.369774 8.642369 8.516990 6.903643 7.838422 7.127149 5.419394 2.549970 2.555985 7.484307 6.172540 6.037760 7.909744 1.791548 1.791622 0.000000 5.995541 4.258906 2.680897 5.033828 4.652891 4.905560 5.726466 6.715177 5.195112 4.534942 3.989089 7.120246 8.146556 4.580593 2.177659 8.002730 9.474780 4.904603 1.103438 9.216508 10.518229 10.406054 6.445543 7.510762 7.290259 6.368313 6.166872 4.718734 4.714131 7.693807 6.906574 5.590947 4.003483 3.114570 2.547355 7.090202 9.802679 4.163306 5.702092 5.490708 0.000000 6.204766 5.051180 2.680304 5.149379 4.684072 4.903486 5.238926 6.108342 4.314333 4.827939 4.011538 7.347891 8.548729 5.610851 2.179472 8.586085 9.838971 6.279263 1.103462 9.893500 10.997484 11.025753 6.036050 6.715930 6.894790 5.673990 5.109987 3.947538 3.640798 7.683825 7.248508 6.475358 4.980940 2.551991 3.116022 7.720715 10.040176 5.692948 7.032110 6.927469 1.789446 0.000000 6.874825 5.706181 3.398585 6.420533 4.891575 5.808607 6.429195 7.108080 5.762005 5.843455 4.582273 8.163394 9.156904 6.259040 2.163937 8.916933 10.529400 6.524345 1.105264 10.100687 11.547933 11.357908 7.322400 7.845908 7.751501 6.505949 6.629342 5.534222 4.978403 8.650875 8.147168 7.269573 5.757061 2.549470 2.553057 7.930361 10.896543 5.691064 7.212295 7.170185 1.791024 1.791016 0.000000 4.780792 6.113055 7.535299 7.655271 6.004315 6.165480 7.253690 7.125937 8.664959 6.661124 6.400815 4.732307 3.441852 6.943931 8.232947 2.175340 3.915929 6.639261 9.489547 1.096234 3.438822 2.178921 7.375530 8.009462 6.226083 7.337118 9.420609 8.988575 8.860571 5.505220 5.259438 6.999533 7.976078 8.579329 7.640581 2.520687 5.013918 6.843816 5.672998 7.460130 9.344785 10.125460 10.139441 0.000000 5.844694 7.489575 9.359211 7.887235 8.232076 7.160850 7.601384 7.495642 9.111938 7.458712 8.194911 4.710752 3.447368 8.111373 10.536456 3.924784 2.176417 8.399024 11.687012 3.439750 1.095996 2.181534 7.119367 7.926689 6.526537 8.231560 9.488502 9.417212 9.747160 4.820149 5.039489 7.585476 9.097743 10.840431 10.339328 5.017723 2.500582 9.066692 7.545887 9.035642 11.530937 11.978727 12.588904 4.347471 0.000000 6.101750 7.616496 9.368583 8.689095 7.943978 7.550437 8.353499 8.172339 9.872196 7.948087 8.180720 5.454894 3.935792 8.291366 10.287339 3.447823 3.442818 8.167356 11.518459 2.182484 2.181911 1.095952 8.172744 8.839078 7.158329 8.636804 10.449691 10.202926 10.282545 5.936294 5.902258 8.024358 9.360933 10.613648 9.837829 4.359350 4.346570 8.634863 7.162366 8.847415 11.347909 12.024408 12.277288 2.513487 2.515288 0.000000 C17H24O5 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 0 284.1788999999998 AuxInfo=1/0/N:18,19,8,9,14,15,22,20,21,16,17,12,7,13,10,11,6,4,5,2,3,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)(15,16)(18,19)(20,21)/CRV:7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,18.1,19.1/rA:46OOOO1O1CCCCC3C3CC3CCC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s7;s7;s2s4s6;s3s5s6;s1;s12;s2;s3;s13;s13;s14;s15;s16;s17;s20s21;s7;s8;s8;s8;s9;s9;s9;s12;s12;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3941919 0.1684828 0.1517288 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= 16290 NPrTT= 82344 LenC2= 14286 LenP2D= 44018. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 1.07D-03 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 259 259 259 259 259 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1036.48732399332 -1036.34173321220 0.145590781120 -1036.75461034095 -0.412877128746 -1036.84191042076 -0.087300079815 -1036.98640181720 -0.144491396434 -1036.99538682805 -0.008985010855 -1036.99600278517 -0.000615957115 -1036.99608189788 -0.000079112716 -1036.99609864918 -0.000016751300 -1036.99638766257 -0.000289013385 -1036.99639013121 -0.000002468640 -1036.99638849684 0.000001634365 -1036.99639097668 -0.000002479839 -1036.99639111375 -0.000000137074 -1036.99639111803 -0.000000004272 -1036.99639111813 -0.000000000104 -1036.99639111816 -0.000000000031 -1036.99639111822 -0.000000000062 -1036.99639112 18 1.031924746574e+03 -6.243454163349e+03 2.263597665105e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 237778 IEndB= 237778 NGot= 402653184 MDV= 402504139 LenX= 402504139 LenY= 402431874 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= 402652452 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= 770000000 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= 1.54D-14 1.00D-09 XBig12= 2.92D+02 6.72D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.54D-14 1.00D-09 XBig12= 1.53D+02 3.08D+00. 138 vectors produced by pass 2 Test12= 1.54D-14 1.00D-09 XBig12= 4.32D-01 6.17D-02. 138 vectors produced by pass 3 Test12= 1.54D-14 1.00D-09 XBig12= 1.22D-04 9.18D-04. 78 vectors produced by pass 4 Test12= 1.54D-14 1.00D-09 XBig12= 1.64D-08 1.41D-05. 3 vectors produced by pass 5 Test12= 1.54D-14 1.00D-09 XBig12= 1.79D-12 1.16D-07. 2 vectors produced by pass 6 Test12= 1.54D-14 1.00D-09 XBig12= 6.56D-16 1.92D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 635 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 198.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 239.851 1.031 172.214 3.437 16.170 182.385 366.944 -1.706 259.642 17.633 39.549 377.050 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6816.700S 2017-06-16T22:40:04.000+02:00 -18.81103 -18.80988 -18.77609 -18.76969 -18.76519 -10.03527 -10.03195 -9.98893 -9.96191 -9.96175 -9.95267 -9.91474 -9.91261 -9.90258 -9.90227 -9.90059 -9.90036 -9.89953 -9.89873 -9.89406 -9.87885 -9.87686 -1.02017 -1.01045 -0.94887 -0.93810 -0.93341 -0.77361 -0.74707 -0.71194 -0.70724 -0.69555 -0.66817 -0.65889 -0.61371 -0.60623 -0.59375 -0.57606 -0.54097 -0.53635 -0.52626 -0.51902 -0.49502 -0.47858 -0.46233 -0.45307 -0.44525 -0.43415 -0.42348 -0.41390 -0.40698 -0.40254 -0.40097 -0.38924 -0.37809 -0.37447 -0.36837 -0.36573 -0.36514 -0.36208 -0.35651 -0.35520 -0.35099 -0.34534 -0.33328 -0.32530 -0.32267 -0.31815 -0.31347 -0.31061 -0.30364 -0.29861 -0.29554 -0.29298 -0.28962 -0.27546 -0.26572 -0.25593 -0.24699 -0.22529 -0.22148 -0.21767 -0.20777 -0.06553 -0.05193 -0.03282 -0.02994 0.04112 0.04513 0.06976 0.07423 0.07861 0.08959 0.09511 0.10153 0.10470 0.10781 0.11435 0.11906 0.12930 0.13471 0.13718 0.13898 0.14080 0.14921 0.15112 0.15526 0.15746 0.15938 0.16366 0.16555 0.16920 0.17128 0.17853 0.18126 0.18349 0.18630 0.18834 0.19268 0.19794 0.19956 0.20396 0.21217 0.21747 0.22501 0.22993 0.23665 0.24285 0.24653 0.25410 0.25634 0.26642 0.26760 0.27665 0.27788 0.27993 0.28443 0.28570 0.29329 0.29700 0.31018 0.31646 0.32809 0.32947 0.33232 0.34141 0.34441 0.35049 0.35936 0.36376 0.36488 0.36992 0.37667 0.38266 0.39363 0.39760 0.40813 0.41082 0.41454 0.41968 0.42745 0.42940 0.44149 0.44524 0.45066 0.45800 0.46169 0.47411 0.48475 0.49040 0.50424 0.50987 0.52293 0.52798 0.53761 0.54821 0.57549 0.59984 0.60135 0.60955 0.61897 0.62238 0.63574 0.66619 0.67738 0.71159 0.72766 0.73298 0.74994 0.77005 0.78615 0.79384 0.82201 0.84458 0.85545 0.86086 0.86769 0.87784 0.90160 0.91276 0.92134 0.92818 0.93595 0.94840 0.95571 0.96802 0.97390 0.98462 1.00004 1.01304 1.02301 1.03669 1.04963 1.05162 1.05977 1.06388 1.06784 1.07086 1.07608 1.08308 1.09748 1.10956 1.11407 1.13965 1.14770 1.15946 1.17480 1.18820 1.19567 1.22909 1.24357 1.26343 1.26961 1.28194 1.30949 1.31987 1.34528 1.35426 1.39624 1.43021 1.49605 1.70459 1.72894 1.80060 1.82100 1.88200 22.32092 22.40495 22.48427 22.49106 22.50645 22.53382 22.56091 22.56657 22.60984 22.61529 22.61607 22.65189 22.66993 22.67126 22.68277 22.69475 22.78224 41.51499 41.52803 41.57228 41.57686 41.60269 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 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 -0.287532 -0.249853 -0.275309 -0.223149 -0.198300 0.186433 -0.107076 -0.711802 -0.716262 0.188845 0.177737 -0.400629 0.396884 -0.228164 -0.221374 -0.391614 -0.397825 -0.671893 -0.673429 -0.218572 -0.226203 -0.241877 0.230036 0.207582 0.247289 0.229724 0.207745 0.258665 0.210529 0.216033 0.225195 0.227795 0.229982 0.227202 0.235145 0.283206 0.226521 0.229333 0.237560 0.211505 0.228662 0.232154 0.213524 0.224967 0.224355 0.226252 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 O O O O O C C C C C C C C C C C C C C C C C -0.287532 -0.249853 -0.275309 -0.223149 -0.198300 0.186433 0.122960 -0.027207 -0.039322 0.188845 0.177737 0.040600 0.396884 0.229613 0.240973 -0.108408 -0.171304 0.006505 0.000911 0.006395 -0.001847 -0.015625 0.00000 -6.94516805e-01 8.23893772e-01 -3.55616825e-01 2.39851000e+02 1.03050640e+00 1.72214134e+02 3.43698630e+00 1.61700076e+01 1.82385439e+02 -17.2163 -3.2024 -0.0011 -0.0003 -0.0001 5.9873 10.1733 17.6648 21.6776 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 -13.9780 17.4629 21.2596 26.2157 46.5320 48.9296 63.7062 76.1842 89.1296 93.8346 108.7589 110.9412 129.9136 160.4559 179.6597 198.7120 200.2908 204.7031 229.7481 236.6173 241.8631 260.8278 262.6840 286.3918 310.1740 330.4271 355.2357 369.5661 385.6593 401.4403 418.9277 441.7731 466.7798 481.3184 516.6145 604.8407 617.3032 685.7582 701.7415 715.5624 739.7627 757.2990 788.4241 796.6562 798.2927 804.3309 811.4616 815.8927 856.9215 891.6378 909.8541 927.0334 939.1310 956.6172 979.1965 982.3631 989.1055 990.9240 995.7451 1015.1908 1020.2076 1026.3531 1028.3474 1038.4747 1084.2473 1106.0288 1113.2219 1114.7191 1133.4392 1133.5950 1136.1164 1167.9963 1171.4080 1181.9800 1185.6138 1190.0182 1210.3364 1221.4115 1248.9293 1250.1499 1295.9265 1312.7149 1341.7713 1354.1283 1356.2730 1358.1567 1385.2273 1391.1490 1398.7141 1400.4226 1402.9835 1440.5183 1461.6821 1462.3046 1463.9283 1465.5960 1471.2167 1472.6810 1473.3531 1483.1128 1485.3207 1485.4199 1486.0184 1491.8154 1594.8509 1615.7524 1617.5191 1657.4211 2924.8003 2981.5919 2987.2089 2989.8680 2993.7187 2995.5908 2996.5728 3008.8987 3010.4231 3068.3042 3069.4369 3073.6440 3081.6800 3092.7347 3093.4623 3098.9212 3106.9068 3108.4538 3108.8998 3108.9237 3124.3764 3138.7085 3157.4671 3177.5008 3.0301 4.0454 2.8857 3.7650 4.4720 3.1465 3.3141 3.1675 3.2443 2.7201 3.5928 3.5954 3.7695 3.7981 2.1040 2.5874 1.3607 2.5447 2.2183 1.2545 1.4462 1.9603 2.6912 5.4148 3.5293 4.5451 5.3477 3.1148 4.7467 2.8463 3.3036 4.1317 3.0372 3.7055 5.3694 6.3904 6.4025 7.3975 2.3065 6.0635 1.4241 7.0739 7.6063 1.1175 1.1125 3.5830 3.9172 4.0497 1.2507 2.7486 1.3301 1.2601 3.1518 1.6720 1.3969 2.7958 5.4349 2.7318 1.4918 1.7318 2.6835 2.3230 2.7803 5.6729 1.6076 3.3843 2.2533 2.2865 1.4656 1.4774 2.4539 4.0050 1.0592 2.0470 1.2153 3.5363 1.4404 1.6549 1.1359 1.1363 1.4614 1.3811 1.3256 1.3696 1.3999 1.6770 1.1929 3.8161 1.2645 1.2620 1.2014 2.1402 1.0409 1.0406 1.0454 1.0613 1.0761 1.0644 1.0813 1.0908 1.1657 1.7163 1.0720 1.0622 6.2000 10.5855 6.2575 11.5914 1.0592 1.0976 1.0372 1.0410 1.0796 1.0357 1.0359 1.0579 1.0581 1.1068 1.1065 1.0998 1.0992 1.0986 1.0986 1.0988 1.1027 1.0877 1.1024 1.0990 1.0867 1.0931 1.0990 1.0957 0.0003 0.0007 0.0008 0.0015 0.0057 0.0044 0.0079 0.0108 0.0152 0.0141 0.0250 0.0261 0.0375 0.0576 0.0400 0.0602 0.0322 0.0628 0.0690 0.0414 0.0498 0.0786 0.1094 0.2617 0.2001 0.2924 0.3976 0.2507 0.4160 0.2703 0.3416 0.4751 0.3899 0.5058 0.8443 1.3774 1.4375 2.0496 0.6692 1.8292 0.4592 2.3903 2.7858 0.4179 0.4177 1.3657 1.5197 1.5883 0.5411 1.2875 0.6488 0.6380 1.6378 0.9015 0.7891 1.5896 3.1328 1.5805 0.8715 1.0516 1.6456 1.4418 1.7323 3.6045 1.1135 2.4392 1.6453 1.6740 1.1094 1.1186 1.8662 3.2191 0.8563 1.6850 1.0065 2.9506 1.2432 1.4546 1.0439 1.0463 1.4460 1.4022 1.4061 1.4796 1.5172 1.8225 1.3487 4.3513 1.4576 1.4582 1.3933 2.6166 1.3103 1.3110 1.3201 1.3432 1.3723 1.3601 1.3830 1.4137 1.5152 2.2312 1.3947 1.3928 9.2914 16.2821 9.6460 18.7609 5.3383 5.7489 5.4532 5.4827 5.7010 5.4760 5.4804 5.6429 5.6498 6.1390 6.1420 6.1219 6.1502 6.1914 6.1942 6.2172 6.2716 6.1923 6.2778 6.2585 6.2502 6.3447 6.4555 6.5177 0.4778 0.0770 0.2157 0.1042 0.1932 0.8822 0.3099 0.7390 1.9439 1.6181 1.1128 2.8651 0.6908 2.1057 0.6079 3.5018 1.2910 2.1169 2.9418 0.6373 0.1703 1.5282 6.2567 16.0778 7.4196 6.8256 7.7446 6.1596 0.5554 0.5106 1.2716 3.1943 6.2748 8.1380 4.4720 1.4814 0.2890 7.0616 22.9045 4.2355 80.9220 15.0747 0.2112 3.4036 3.0885 1.3817 5.7417 1.0664 0.0547 5.4425 1.7755 1.1090 14.7068 1.5488 0.1758 10.0985 0.2731 47.9011 9.4041 5.9091 36.9317 82.8288 122.0434 178.6429 12.2089 204.4140 5.8889 56.0286 6.9298 10.2664 7.1820 136.2145 1.5137 66.9235 18.9725 140.4418 4.3806 3.2864 0.1260 0.0625 1.5059 9.3721 5.0381 2.4492 1.0439 9.9231 22.0092 7.7308 23.2140 26.4972 20.6638 10.0611 16.1702 6.6869 4.5251 5.2431 2.8235 4.4093 14.3368 17.9920 18.8875 12.5357 0.2625 15.5146 4.0378 191.1068 33.5365 114.1925 25.0506 39.4793 16.3511 35.8725 21.2075 19.3371 17.4571 19.4227 17.6269 8.9999 5.7091 9.6729 59.8071 29.2464 28.1876 24.0537 44.1892 10.3105 36.1296 17.2924 1.2719 33.3668 34.6858 5.1327 8 8 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 0.01 0.01 0.00 -0.03 0.03 0.01 -0.01 -0.02 0.00 0.09 0.02 -0.01 0.05 0.16 0.04 0.00 0.03 0.01 -0.01 0.02 0.03 -0.07 0.03 0.06 0.00 0.05 -0.02 0.02 0.02 0.00 0.02 0.06 0.02 0.01 -0.03 0.00 0.01 -0.03 -0.01 0.01 0.03 0.01 0.00 0.03 0.00 0.03 -0.05 0.00 0.01 -0.01 -0.03 -0.07 0.03 0.03 -0.12 -0.26 -0.08 0.03 -0.06 -0.01 0.01 -0.02 -0.04 0.03 -0.05 -0.03 0.02 -0.01 0.04 -0.06 0.02 0.08 -0.08 0.01 0.10 -0.10 0.05 0.04 0.00 0.04 -0.01 0.03 0.05 -0.05 -0.04 0.08 -0.04 -0.01 -0.04 0.03 0.02 -0.05 -0.02 0.06 0.04 0.05 0.03 0.02 -0.06 0.17 0.07 0.19 -0.06 0.25 -0.12 0.03 -0.07 0.01 0.00 0.00 -0.04 -0.12 0.01 -0.02 -0.09 0.03 0.09 -0.04 0.03 0.02 -0.29 -0.29 -0.27 -0.05 -0.47 0.05 -0.11 -0.23 -0.07 0.04 -0.08 0.00 0.01 -0.01 -0.05 0.03 -0.05 -0.03 -0.01 -0.08 0.01 0.06 -0.03 0.06 -0.01 -0.01 0.00 0.06 0.02 0.02 -0.02 -0.02 0.01 -0.01 -0.03 0.01 -0.05 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