Gaussian 09 GINC-KIMIK2124 CBGUSER 000045978 EM64L-G09RevD.01 14-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 228.16199999999986 1 1 AuxInfo=1/0/N:10,11,12,9,13,8,14,7,15,6,16,5,17,18,4,3,2,1/E:(1,2,3)/CRV:14.3,16.4,17.1/rA:49OO1N4NCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s7;s8;s3;s3;s3;s9;s13;s14;s15;s1s16;s1s2s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5965.inp" -scrdir="/scratch/" chk=000045978.chk nprocshared=8 mem=31GB #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 000045978 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 16 16 14 14 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 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 5 10 11 12 18 48 49 6 19 20 7 21 22 8 23 24 9 25 26 13 27 28 29 30 31 32 33 34 35 36 37 14 38 39 15 40 41 16 42 43 17 44 45 46 47 1.4202 1.3694 1.2265 1.4818 1.5357 1.5358 1.5358 1.3729 1.0143 1.0145 1.5236 1.0967 1.0968 1.5315 1.0947 1.0941 1.5306 1.0966 1.0968 1.5303 1.0968 1.0969 1.53 1.0967 1.0967 1.0924 1.0938 1.0948 1.094 1.0939 1.0939 1.0938 1.0925 1.0948 1.5316 1.097 1.097 1.5321 1.0976 1.0974 1.5319 1.097 1.0968 1.5245 1.097 1.0972 1.0965 1.0965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 17 5 5 5 10 10 11 18 18 48 3 3 3 6 6 19 5 5 5 7 7 21 6 6 6 8 8 23 7 7 7 9 9 25 8 8 8 13 13 27 3 3 3 29 29 30 3 3 3 32 32 33 3 3 3 35 35 36 9 9 9 14 14 38 13 13 13 15 15 40 14 14 14 16 16 42 15 15 15 17 17 44 1 1 1 16 16 46 1 1 2 1 3 3 3 3 3 3 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 10 11 12 11 12 12 48 49 49 6 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 13 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 14 38 39 38 39 39 15 40 41 40 41 41 16 42 43 42 43 43 17 44 45 44 45 45 16 46 47 46 47 47 2 4 4 116.1652 110.8847 110.877 110.8837 108.0263 108.0197 108.0276 121.3976 121.3823 117.2201 110.718 108.1157 108.2407 110.8081 110.6712 108.1869 113.4274 111.0971 111.0786 106.8433 106.6857 107.386 111.2314 109.5836 109.3688 109.8604 109.5171 107.1898 111.2984 109.6228 109.5985 109.676 109.3905 107.1622 111.2468 109.4711 109.8785 109.5632 109.4255 107.1655 109.9894 108.4283 108.0478 111.4878 108.7096 110.1169 108.071 108.8323 108.0587 110.5782 110.6193 110.5922 108.3892 109.8955 108.0551 111.4549 110.1625 108.8224 113.4437 109.1908 109.4909 109.0775 108.6765 106.7428 115.8375 108.354 108.8163 108.4234 108.7068 106.2923 113.3987 109.0004 108.887 109.0681 109.472 106.803 112.0981 110.0659 110.0545 109.3516 109.2408 105.8322 109.924 109.2761 109.3209 109.7077 109.7195 108.8726 124.8592 110.844 124.2968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 18 18 18 17 17 10 10 10 11 11 11 12 12 12 5 5 5 11 11 11 12 12 12 5 5 5 10 10 10 12 12 12 5 5 5 10 10 10 11 11 11 48 48 49 49 3 3 3 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 9 9 9 38 38 38 39 39 39 13 13 13 40 40 40 41 41 41 14 14 14 42 42 42 43 43 43 15 15 15 44 44 44 45 45 45 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 13 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 16 16 16 16 16 17 17 17 18 18 5 5 5 5 5 5 5 5 5 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 18 18 18 18 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 13 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 16 16 16 16 16 17 17 17 17 17 17 17 17 17 16 46 47 2 4 6 19 20 6 19 20 6 19 20 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 1 2 1 2 7 21 22 7 21 22 7 21 22 8 23 24 8 23 24 8 23 24 9 25 26 9 25 26 9 25 26 13 27 28 13 27 28 13 27 28 14 38 39 14 38 39 14 38 39 15 40 41 15 40 41 15 40 41 16 42 43 16 42 43 16 42 43 17 44 45 17 44 45 17 44 45 1 46 47 1 46 47 1 46 47 179.9975 -59.5543 59.5068 0.0092 -179.9957 -60.5608 60.9962 177.9705 179.4382 -59.0048 57.9696 59.4363 -179.0067 -62.0324 71.9996 -50.1451 -169.4764 -166.3133 71.542 -47.7893 -49.6915 -171.8362 68.8325 -59.8318 -179.9588 59.9045 178.4764 58.3493 -61.7873 61.8597 -58.2673 -178.404 50.8755 -71.1456 170.2434 172.5672 50.5461 -68.0649 -70.8119 167.167 48.5561 -179.9957 -0.0006 0.0003 179.9954 177.9589 -61.6668 57.802 58.0008 178.3752 -62.1561 -62.016 58.3584 177.8271 -176.8648 61.4628 -55.7674 60.38 -61.2924 -178.5226 -54.2445 -175.9168 66.8529 178.3398 -60.1494 57.2043 -60.1491 61.3616 178.7153 57.3294 178.8402 -63.8061 -178.6683 60.0983 -57.3342 59.8519 -61.3815 -178.814 -57.4112 -178.6445 63.923 -176.3279 61.7915 -54.7446 -55.1484 -177.029 66.4349 62.0736 -59.807 -176.3431 -177.4388 -55.3923 59.7778 -55.495 66.5514 -178.2784 60.5236 -177.4299 -62.2598 176.2018 54.5015 -61.6625 54.1922 -67.5081 176.3279 -60.9571 177.3426 61.1786 178.6711 -59.3872 56.8789 -59.6665 62.2752 178.5413 56.8614 178.8031 -64.9308 179.5121 59.3252 -60.2383 57.1632 -63.0237 177.4128 -58.2313 -178.4182 62.0183 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 275 294 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14535 NPrTT= 71347 LenC2= 10235 LenP2D= 31702. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.13D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 275 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00215 0.00233 0.00263 0.00296 0.00328 0.00345 0.00347 0.00356 0.00359 0.00368 0.00417 0.00445 0.00611 0.01383 0.02049 0.02050 0.02096 0.03467 0.03482 0.03490 0.03506 0.03512 0.03559 0.03667 0.03707 0.03892 0.04703 0.04780 0.04810 0.04813 0.04820 0.04826 0.04841 0.04870 0.04895 0.04990 0.05132 0.05356 0.05390 0.05526 0.05733 0.05759 0.05784 0.05789 0.05808 0.05828 0.07048 0.07979 0.08158 0.08282 0.08356 0.08368 0.08370 0.08373 0.08425 0.08684 0.11062 0.11894 0.12060 0.12149 0.12222 0.12228 0.12231 0.12237 0.12272 0.12668 0.13612 0.14587 0.14681 0.15246 0.15772 0.15993 0.16000 0.16000 0.16000 0.16000 0.16019 0.16033 0.16181 0.16691 0.20282 0.21407 0.21874 0.21901 0.21903 0.21907 0.21917 0.21965 0.22055 0.23145 0.24891 0.24961 0.25485 0.27387 0.28912 0.29198 0.29248 0.29256 0.29336 0.29407 0.29418 0.29635 0.29827 0.30052 0.30501 0.33693 0.33938 0.33964 0.33987 0.34011 0.34016 0.34017 0.34021 0.34031 0.34038 0.34040 0.34047 0.34049 0.34052 0.34054 0.34071 0.34101 0.34120 0.34247 0.34264 0.34314 0.34346 0.34357 0.34371 0.34373 0.34375 0.34440 0.34611 0.35255 0.35963 0.40068 0.45255 0.45325 0.49569 0.50706 0.88748 RFO step: Lambda=-5.00885849D-08. 1 2 0.00092611 0.00000054 0.00000029 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 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 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 2.80627 2.66869 2.37306 2.94751 2.88493 2.88982 2.88537 2.60272 1.91995 1.92167 2.90075 2.08837 2.08825 2.93622 2.09076 2.09060 2.92194 2.09576 2.09594 2.92098 2.09685 2.09673 2.92062 2.09700 2.09709 2.07589 2.08008 2.08048 2.07997 2.08033 2.07985 2.08004 2.07615 2.08052 2.92021 2.09737 2.09743 2.91995 2.09707 2.09698 2.92227 2.09718 2.09726 2.89059 2.09224 2.09218 2.09049 2.09048 1.99846 1.93189 1.88515 1.93092 1.90200 1.91218 1.90105 2.07041 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0.00058 0.00055 0.00048 0.00057 0.00054 -0.00052 -0.00059 -0.00055 -0.00061 -0.00068 -0.00064 -0.00061 -0.00067 -0.00063 -0.00057 -0.00056 -0.00057 -0.00049 -0.00047 -0.00049 -0.00055 -0.00053 -0.00055 0.00047 0.00044 0.00044 0.00047 0.00044 0.00044 0.00050 0.00048 0.00048 0.00003 0.00010 0.00008 0.00006 0.00012 0.00011 0.00010 0.00017 0.00015 -0.00027 -0.00034 -0.00034 -0.00035 -0.00042 -0.00041 -0.00034 -0.00040 -0.00040 0.00001 0.00004 0.00008 0.00009 0.00011 0.00015 0.00006 0.00008 0.00012 0.00045 0.00035 0.00060 0.00044 0.00034 0.00059 0.00041 0.00031 0.00056 2.80602 2.66861 2.37315 2.94733 2.88497 2.88997 2.88546 2.60271 1.91996 1.92166 2.90082 2.08838 2.08828 2.93620 2.09079 2.09064 2.92194 2.09576 2.09597 2.92102 2.09686 2.09675 2.92065 2.09703 2.09711 2.07591 2.08008 2.08048 2.07997 2.08031 2.07985 2.08005 2.07615 2.08051 2.92021 2.09739 2.09745 2.91995 2.09710 2.09702 2.92228 2.09720 2.09728 2.89064 2.09226 2.09221 2.09054 2.09052 1.99852 1.93175 1.88520 1.93093 1.90206 1.91218 1.90107 2.07036 2.10586 2.10696 2.02754 1.84137 1.84117 1.92796 1.92943 1.88921 1.91591 1.94319 1.94047 1.89013 1.89096 1.88156 1.95784 1.91358 1.91479 1.90647 1.90587 1.86281 1.96923 1.91094 1.91034 1.90548 1.90561 1.85897 1.96892 1.91032 1.91060 1.90669 1.90673 1.85723 1.91030 1.90333 1.90018 1.91763 1.91457 1.91766 1.90474 1.90739 1.90394 1.91628 1.91518 1.91617 1.90311 1.91212 1.90041 1.91708 1.91733 1.91364 1.97519 1.90861 1.90884 1.90581 1.90584 1.85575 1.97001 1.90990 1.90987 1.90721 1.90704 1.85634 1.96871 1.90673 1.90677 1.91097 1.91136 1.85589 1.94629 1.91942 1.91977 1.90480 1.90479 1.86697 1.86725 1.90080 1.90097 1.95464 1.95485 1.88425 2.16826 1.90940 2.20552 3.13747 -1.02979 1.02119 -0.00196 3.13971 -1.04581 1.09609 3.09373 -3.12677 -0.98487 1.01278 1.07714 -3.06414 -1.06650 1.12593 -0.97235 -3.06460 -3.08650 1.09840 -0.99385 -1.00802 -3.10631 1.08463 -1.04578 -3.14152 1.04654 3.13773 1.04199 -1.05313 1.05234 -1.04340 -3.13852 0.96341 -1.13517 3.05527 3.09785 0.99927 -1.09347 -1.10624 3.07836 0.98562 3.14117 -0.00034 -0.00013 3.14154 -3.12445 -1.03169 1.06668 1.06290 -3.12753 -1.02916 -1.02773 1.06503 -3.11978 -3.12642 1.03542 -1.00499 1.03196 -1.08939 -3.12980 -1.00442 -3.12577 1.11701 -3.13271 -1.00682 1.02486 -1.00729 1.11860 -3.13291 1.02395 -3.13335 -1.10168 -3.13664 1.01976 -1.00961 1.01757 -1.10921 -3.13858 -1.00836 -3.13514 1.11867 -3.13919 1.01532 -1.01031 -1.01036 -3.13904 1.11852 1.01478 -1.11390 -3.13952 -3.14139 -1.01351 1.01415 -1.01114 1.11674 -3.13879 1.01124 3.13912 -1.11641 3.13925 1.00971 -1.01386 1.00986 -1.11968 3.13993 -1.01469 3.13896 1.11538 3.13799 -1.02964 1.02222 -1.01804 1.09751 -3.13382 1.01051 3.12607 -1.10526 3.13691 1.05541 -1.06445 1.01286 -1.06863 3.09469 -1.02181 -3.10330 1.06002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000009 0.003677 0.000926 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.122153e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 5 10 11 12 18 48 49 6 19 20 7 21 22 8 23 24 9 25 26 13 27 28 29 30 31 32 33 34 35 36 37 14 38 39 15 40 41 16 42 43 17 44 45 46 47 1.485 1.4122 1.2558 1.5598 1.5266 1.5292 1.5269 1.3773 1.016 1.0169 1.535 1.1051 1.1051 1.5538 1.1064 1.1063 1.5462 1.109 1.1091 1.5457 1.1096 1.1095 1.5455 1.1097 1.1097 1.0985 1.1007 1.1009 1.1007 1.1009 1.1006 1.1007 1.0987 1.101 1.5453 1.1099 1.1099 1.5452 1.1097 1.1097 1.5464 1.1098 1.1098 1.5296 1.1072 1.1071 1.1062 1.1062 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 17 5 5 5 10 10 11 18 18 48 3 3 3 6 6 19 5 5 5 7 7 21 6 6 6 8 8 23 7 7 7 9 9 25 8 8 8 13 13 27 3 3 3 29 29 30 3 3 3 32 32 33 3 3 3 35 35 36 9 9 9 14 14 38 13 13 13 15 15 40 14 14 14 16 16 42 15 15 15 17 17 44 1 1 1 16 16 46 1 1 2 1 3 3 3 3 3 3 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 10 11 12 11 12 12 48 49 49 6 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 13 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 14 38 39 38 39 39 15 40 41 40 41 41 16 42 43 42 43 43 17 44 45 44 45 45 16 46 47 46 47 47 2 4 4 114.5035 110.6893 108.0112 110.6337 108.9763 109.5599 108.9219 118.6256 120.6569 120.7175 116.1709 105.5052 105.4838 110.4686 110.5436 108.2475 109.776 111.3358 111.184 108.2941 108.3386 107.8085 112.1778 109.6424 109.7054 109.2348 109.1971 106.7308 112.8286 109.4922 109.4536 109.1771 109.1827 106.508 112.8092 109.4532 109.4724 109.247 109.2467 106.4092 109.4553 109.0561 108.8759 109.8728 109.6891 109.8711 109.1312 109.2873 109.0854 109.7943 109.7363 109.7876 109.0421 109.5581 108.8883 109.839 109.852 109.6419 113.1751 109.353 109.3698 109.1922 109.1941 106.3268 112.8738 109.4267 109.4296 109.273 109.2665 106.3616 112.7994 109.2448 109.2502 109.4886 109.5149 106.3358 111.5155 109.9744 109.9944 109.1354 109.1385 106.9679 106.9821 108.9029 108.9113 111.9965 112.008 107.967 124.2328 109.3975 126.3697 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 18 18 18 17 17 10 10 10 11 11 11 12 12 12 5 5 5 11 11 11 12 12 12 5 5 5 10 10 10 12 12 12 5 5 5 10 10 10 11 11 11 48 48 49 49 3 3 3 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 9 9 9 38 38 38 39 39 39 13 13 13 40 40 40 41 41 41 14 14 14 42 42 42 43 43 43 15 15 15 44 44 44 45 45 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 13 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 16 16 16 16 17 17 17 18 18 5 5 5 5 5 5 5 5 5 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 18 18 18 18 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 13 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 16 16 16 16 16 17 17 17 17 17 17 17 17 16 46 47 2 4 6 19 20 6 19 20 6 19 20 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 1 2 1 2 7 21 22 7 21 22 7 21 22 8 23 24 8 23 24 8 23 24 9 25 26 9 25 26 9 25 26 13 27 28 13 27 28 13 27 28 14 38 39 14 38 39 14 38 39 15 40 41 15 40 41 15 40 41 16 42 43 16 42 43 16 42 43 17 44 45 17 44 45 17 44 45 1 46 47 1 46 47 1 46 179.8097 -58.9568 58.5578 -0.1112 179.8929 -59.99 62.7405 177.1992 -179.2185 -56.488 57.9708 61.6517 -175.6178 -61.1591 64.4928 -55.735 -175.6129 -176.8626 62.9097 -56.9682 -57.7787 -178.0065 62.1156 -59.9745 -180.0505 59.9095 179.7168 59.6409 -60.3992 60.2359 -59.8401 -179.8801 55.1772 -65.063 175.0311 177.4819 57.2416 -62.6642 -63.4007 176.3591 56.4532 179.9773 -0.0185 -0.0067 179.9975 -179.0248 -59.1205 61.1122 60.8849 -179.2109 -58.9781 -58.9038 61.0004 -178.7669 -179.1601 59.2903 -57.6145 59.0985 -62.451 -179.3558 -57.5768 -179.1264 63.9688 -179.4609 -57.6527 58.7514 -57.6781 64.1301 -179.4659 58.7027 -179.4891 -63.0851 -179.6837 58.4597 -57.8138 58.3304 -63.5261 -179.7997 -57.7432 -179.5997 64.1267 -179.889 58.1482 -57.9116 -57.9162 -179.8789 64.0613 58.1139 -63.8489 -179.9087 -179.99 -58.0754 58.1016 -57.9372 63.9774 -179.8456 57.9343 179.8489 -63.9741 179.8817 57.872 -58.0709 57.8806 -64.1292 179.9279 -58.1181 179.8722 63.9293 179.7929 -58.996 58.5643 -58.3348 62.8764 -179.5634 57.8948 179.1059 -63.3338 179.7055 60.4509 -61.023 58.0072 -61.2475 177.2787 -58.5689 -177.8236 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.16199999999986 AuxInfo=1/0/N:10,11,12,9,13,8,14,7,15,6,16,5,17,18,4,3,2,1/E:(1,2,3)/CRV:14.3,16.4,17.1/rA:49OO1N4NCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s7;s8;s3;s3;s3;s9;s13;s14;s15;s1s16;s1s2s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.302086 0.000000 13.819044 15.197031 0.000000 2.257930 2.299327 16.072077 0.000000 12.605622 14.103364 1.481771 14.847271 0.000000 11.353617 12.742458 2.472709 13.608304 1.523584 0.000000 10.055375 11.586454 3.853052 12.297169 2.553828 1.531455 0.000000 8.837347 10.225238 4.997506 11.094146 3.900950 2.527053 1.530644 0.000000 7.528440 9.098874 6.330755 9.771495 5.079263 3.887790 2.527115 1.530306 0.000000 13.904409 15.154588 1.535703 16.148024 2.485247 2.945392 4.342057 5.222748 6.612119 0.000000 15.086495 16.558175 1.535754 17.328194 2.485174 3.843725 5.038799 6.341283 7.562879 2.485275 0.000000 14.035963 15.298314 1.535787 16.290794 2.485302 2.933595 4.362261 5.268724 6.682278 2.485199 2.485364 0.000000 6.329920 7.713517 7.520553 8.587664 6.391844 5.052271 3.886708 2.525767 1.529954 7.642723 8.852291 7.733972 0.000000 4.972449 6.598716 8.863550 7.219617 7.637976 6.400966 5.086097 3.907193 2.559552 9.048749 10.120822 9.126848 1.531649 0.000000 3.777332 5.147997 10.115853 6.027636 8.972249 7.648180 6.442855 5.121578 3.952760 10.188842 11.440320 10.295631 2.595915 1.532117 0.000000 2.411805 4.213444 11.414749 4.660388 10.195052 8.950229 7.644086 6.440369 5.117012 11.538617 12.676825 11.651968 3.953379 2.560870 1.531853 0.000000 1.420184 2.709996 12.649598 3.565554 11.495579 10.182798 8.957608 7.656524 6.445404 12.690854 13.967265 12.817370 5.130827 3.912632 2.535334 1.524545 0.000000 1.369425 1.226496 15.008611 1.372929 13.835963 12.541846 11.291435 10.016518 8.768971 15.040972 16.311686 15.181223 7.492079 6.215938 4.899088 3.682128 2.368003 0.000000 12.649035 14.220419 2.099787 14.867593 1.096742 2.170563 2.803520 4.203868 5.208707 2.704247 2.687435 3.428488 6.576225 7.735050 9.103710 10.255873 11.591712 13.901142 0.000000 12.759955 14.339184 2.101414 14.985748 1.096772 2.168865 2.832483 4.254205 5.279552 3.429274 2.680795 2.714957 6.661038 7.807865 9.197861 10.354536 11.699226 14.017792 1.776691 0.000000 11.444001 12.737380 2.753692 13.698523 2.172626 1.094679 2.124899 2.725775 4.147574 3.359315 4.174148 2.592548 5.152264 6.542980 7.709662 9.061084 10.232376 12.594880 3.083930 2.511669 0.000000 11.353739 12.629781 2.723062 13.603249 2.171958 1.094101 2.122404 2.673205 4.094305 2.573319 4.159711 3.289209 5.071198 6.490726 7.626644 8.982337 10.139254 12.495885 2.537000 3.081957 1.763841 0.000000 10.139324 11.767488 4.181570 12.357362 2.813480 2.161875 1.096603 2.164691 2.771207 4.985926 5.202570 4.543708 4.195241 5.217412 6.640280 7.742745 9.108343 11.406601 3.164324 2.649589 2.456992 3.037099 0.000000 10.092072 11.715148 4.129048 12.304775 2.766267 2.159241 1.096757 2.160427 2.743535 4.477333 5.140577 4.959679 4.160747 5.207030 6.606286 7.705284 9.064118 11.355389 2.566102 3.139694 3.038142 2.489491 1.765305 0.000000 8.980923 10.240812 5.140407 11.230787 4.205308 2.767115 2.161783 1.096764 2.162163 5.457562 6.545002 5.083667 2.764576 4.175548 5.244557 6.625147 7.749238 10.107886 4.748201 4.452791 2.510128 3.012500 2.503882 3.066464 0.000000 8.958391 10.206290 5.072210 11.203808 4.156550 2.743291 2.161572 1.096898 2.158615 4.966332 6.473864 5.429650 2.740760 4.195417 5.230177 6.613047 7.725792 10.079035 4.359963 4.748812 3.056186 2.428114 3.069295 2.514668 1.765235 0.000000 7.605788 9.295406 6.556299 9.813962 5.234051 4.191392 2.764806 2.159477 1.096670 7.070329 7.695482 6.821429 2.160346 2.768677 4.229680 5.226473 6.618413 8.883193 5.430704 5.203845 4.340688 4.647740 2.555984 3.082380 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8.994632 10.143897 11.519819 12.701133 14.033414 16.407273 2.377662 2.994240 4.768512 4.409266 5.243426 4.904900 6.912488 6.663050 7.708305 7.479827 3.732895 2.499615 3.020842 1.800271 1.800994 0.000000 14.250123 15.638058 2.153965 16.500459 2.722330 3.393291 4.544415 5.625650 6.883087 3.448004 2.738751 1.100711 8.064107 9.351786 10.567308 11.863315 13.066101 15.462778 3.697544 2.448358 2.995115 4.088772 4.381861 5.182442 5.391160 6.065897 6.775515 7.320249 3.705770 4.280676 3.745324 2.502233 3.098428 3.737020 0.000000 13.732522 14.927428 2.159050 15.998339 2.811198 2.815074 4.255523 5.006986 6.466022 2.705031 3.445038 1.098651 7.444071 8.878312 9.948576 11.359164 12.447567 14.873188 3.800470 3.157349 2.240930 3.103810 4.486090 4.973265 4.693700 5.171852 6.617760 6.963510 2.452358 3.707060 3.061621 3.734373 3.702736 4.284508 1.799839 0.000000 15.408200 16.673633 2.152170 17.677653 3.487778 4.151848 5.591877 6.588492 8.001203 2.740683 2.678195 1.100963 9.099448 10.493139 11.637000 13.014211 14.154371 16.581230 4.269059 3.696922 3.854171 4.424972 5.723219 6.117293 6.391421 6.755838 8.091983 8.380158 3.074326 3.746980 2.519848 3.011732 2.435147 3.690908 1.801874 1.797867 0.000000 6.533629 7.747508 7.863853 8.783439 6.631327 5.264986 4.244103 2.804431 2.181142 7.923983 9.103303 8.220014 1.109881 2.178867 2.800931 4.241837 5.231695 7.643873 6.755755 6.991136 5.437820 5.121018 4.777096 4.431460 3.130870 2.569698 3.095596 2.534090 7.229551 7.879655 8.949632 9.287970 9.986326 9.099042 8.374997 7.554320 9.218861 0.000000 6.535926 7.743952 7.860086 8.786346 6.636492 5.261329 4.246462 2.802844 2.181383 8.184900 9.111206 7.932247 1.109913 2.178917 2.800952 4.243100 5.230939 7.644098 6.998664 6.771929 5.128038 5.413176 4.439792 4.780474 2.572910 3.120745 2.535780 3.095814 7.499661 8.341402 9.179157 9.128574 9.989386 9.286824 7.901996 7.234891 8.955947 1.776608 0.000000 5.110681 6.936806 9.212588 7.313131 7.762440 6.685805 5.277304 4.252111 2.811594 9.500976 10.203984 9.720132 2.181790 1.109724 2.179678 2.800932 4.220606 6.439386 7.700226 7.886225 7.016878 6.787519 5.451049 5.162415 4.783384 4.440719 3.134000 2.583955 9.015736 9.309592 10.587767 10.214290 11.210572 10.062544 9.681448 9.250608 10.788630 2.535048 3.095685 0.000000 5.113478 6.932703 9.209463 7.316490 7.766942 6.683006 5.279280 4.251124 2.811826 9.719748 10.211132 9.478097 2.181792 1.109676 2.179558 2.802685 4.219526 6.439518 7.914299 7.692649 6.779701 7.010654 5.158074 5.465038 4.438311 4.780829 2.582544 3.136832 9.233834 9.703636 10.782575 10.069657 11.213393 10.232764 9.275380 8.991712 10.564931 3.095623 2.535091 1.776698 0.000000 4.125275 5.208529 10.409864 6.315341 9.134506 7.795844 6.670693 5.263638 4.244091 10.490639 11.621827 10.716783 2.801168 2.179352 1.109779 2.183586 2.774022 5.129546 9.229776 9.401243 7.905927 7.689260 7.022025 6.793503 5.441659 5.138031 4.779243 4.437492 9.780248 10.422025 11.512465 11.745568 12.528563 11.595865 10.800500 10.025278 11.724437 2.568377 3.122401 2.534394 3.094427 0.000000 4.126724 5.201952 10.408786 6.317187 9.139790 7.795180 6.673616 5.264566 4.245344 10.691053 11.629539 10.499664 2.802839 2.179455 1.109822 2.183959 2.770951 5.128003 9.410350 9.240728 7.698179 7.888839 6.798200 7.027257 5.143083 5.436641 4.437891 4.781201 9.983744 10.777153 11.693836 11.621293 12.532656 11.745149 10.439801 9.789032 11.520916 3.124981 2.570184 3.094617 2.533017 1.776560 0.000000 2.636046 4.651333 11.768678 4.756262 10.333205 9.205574 7.828149 6.693026 5.290711 12.025355 12.786166 12.201787 4.258793 2.819971 2.187897 1.107167 2.162383 3.972999 10.290325 10.429785 9.442631 9.269915 7.948056 7.752607 7.040638 6.809220 5.471499 5.174239 11.476199 11.843186 13.101763 12.775458 13.788370 12.652363 12.140047 11.665747 13.267627 4.445226 4.789993 2.590321 3.145321 2.539883 3.101998 0.000000 2.640777 4.648856 11.764940 4.761184 10.334689 9.202456 7.827449 6.691420 5.288504 12.198638 12.789839 12.008865 4.258101 2.816881 2.188131 1.107136 2.162400 3.974652 10.449338 10.281455 9.266985 9.434367 7.746906 7.954930 6.810421 7.036030 5.171392 5.468490 11.648687 12.154887 13.259593 12.657409 13.788991 12.785946 11.817039 11.461195 13.085625 4.788264 4.448393 3.137271 2.588854 3.101904 2.543633 1.779613 0.000000 2.119776 2.697144 12.994434 3.954070 11.696001 10.374914 9.204749 7.823318 6.697696 13.087345 14.188233 13.270118 5.288389 4.265165 2.823482 2.197985 1.106242 2.694461 11.774415 11.907679 10.451717 10.287005 9.463059 9.296015 7.941745 7.735848 7.049852 6.823478 12.367192 13.004098 14.106491 14.272202 15.109515 14.148412 13.308902 12.564114 14.281379 5.166224 5.462715 4.457179 4.797579 2.597850 3.145505 2.536895 3.100364 0.000000 2.119877 2.690453 12.996023 3.953475 11.701831 10.377202 9.208493 7.826949 6.699933 13.253063 14.196016 13.097391 5.292737 4.266277 2.828200 2.198122 1.106234 2.691615 11.918488 11.781336 10.297935 10.441729 9.297610 9.470089 7.742888 7.942835 6.821503 7.053595 12.534184 13.295226 14.259641 14.170143 15.114828 14.272772 13.018336 12.379249 14.117133 5.471380 5.170007 4.799414 4.452634 3.157867 2.599840 3.100312 2.533573 1.789556 0.000000 3.223157 2.611438 17.295381 1.015992 15.903369 14.685412 13.376739 12.116619 10.800986 17.544351 18.384038 17.546546 9.549305 8.220979 6.989080 5.645962 4.481474 2.066394 15.956507 15.948044 14.745139 14.738154 13.421070 13.424805 12.211162 12.206793 10.857406 10.857224 16.890524 17.441552 18.590876 18.327707 19.364630 18.324524 17.436077 16.900239 18.595763 9.669840 9.671805 8.290622 8.292783 7.160944 7.161529 5.732903 5.736556 4.691292 4.689673 0.000000 2.408640 3.244819 16.224097 1.016901 14.776628 13.652695 12.263949 11.116178 9.706110 16.551576 17.224264 16.545670 8.603724 7.158491 6.148186 4.652740 3.888886 2.087903 14.777568 14.764601 13.779788 13.775072 12.241621 12.245520 11.297551 11.291783 9.680713 9.677636 15.978634 16.405907 17.621980 17.120562 18.239013 17.122873 16.386629 15.980548 17.618525 8.835152 8.840667 7.115381 7.122099 6.475966 6.481016 4.575647 4.583857 4.342521 4.343947 1.766868 0.000000 2.3230174 0.0540102 0.0535711 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= 216 219 220 220 220 MxSgAt= 49 MxSgA2= 49. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F 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= 14535 NPrTT= 71347 LenC2= 10112 LenP2D= 31331. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.16D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 214 215 216 217 218 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -810.245249384760 -809.725105919203 0.520143465556 -810.317890569872 -0.592784650668 -810.588000806837 -0.270110236966 -810.509462802414 0.078538004423 -810.728029866511 -0.218567064097 -810.732681136109 -0.004651269597 -810.733527023759 -0.000845887650 -810.733828031844 -0.000301008085 -810.733845966836 -0.000017934993 -810.733925417529 -0.000079450692 -810.733923021568 0.000002395961 -810.733926073767 -0.000003052200 -810.733926098847 -0.000000025079 -810.733926119864 -0.000000021018 -810.733926121684 -0.000000001820 -810.733926121750 -0.000000000066 -810.733926121752 -0.000000000002 -810.733926122 18 8.075089173038e+02 -4.379924578394e+03 1.507531809009e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654966. IVT= 197728 IEndB= 197728 NGot= 4160749568 MDV= 3728268935 LenX= 3728268935 LenY= 3728209930 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.25642715e+01 -7.14044826e-01 1.45665653e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 8 8 7 7 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 1 1 1 1 1 0.002446505 -0.036088045 0.001857472 0.001328042 0.047001947 -0.002332309 -0.030260476 0.022348737 -0.000078441 0.005522929 -0.015452424 0.000983310 0.021176296 -0.006531223 -0.001095114 0.008293796 -0.003160392 -0.000969887 -0.004349048 -0.000044597 0.000631981 -0.001153007 -0.008368040 0.000893032 0.002694844 0.006496667 -0.001707527 -0.005417168 -0.002121436 -0.003441127 0.008595052 0.001823763 -0.000537375 -0.004654583 -0.001667282 0.004351342 0.006746732 0.000512730 -0.000779278 0.001067897 -0.005315609 0.001645691 -0.002211191 0.002403593 0.000116142 0.002758257 -0.005806601 -0.000551846 -0.025599065 0.014736887 -0.001374990 0.022016209 -0.021728100 0.001755687 -0.000116413 -0.002922256 0.004358132 -0.000943059 -0.003644493 -0.003760375 -0.000911765 0.003542434 -0.005883033 -0.000256444 0.004607796 0.005577822 0.001314904 -0.005549759 -0.005177183 0.001459384 -0.005016208 0.006018467 0.000507722 0.004631635 -0.006266602 0.000031604 0.005561707 0.005681781 0.000400155 -0.005635606 -0.005506395 -0.000186877 -0.004855436 0.006037125 0.003095474 0.000993251 0.001138092 0.001560985 -0.000686653 0.004175555 -0.003720477 0.001477459 0.001175586 -0.001602338 -0.003648025 -0.002614534 -0.003762258 0.001156303 0.000152440 -0.001286478 -0.003295329 0.003279037 0.001062199 -0.001150521 -0.004276858 0.002921688 0.000657819 -0.001481690 -0.003855009 0.001371540 -0.000913849 -0.000282881 0.005681001 0.006010026 -0.001189854 0.005741928 -0.006136013 0.000416146 -0.006086402 0.006030676 0.000149402 -0.005526796 -0.006102727 -0.000181552 0.006084695 0.005885893 0.000686691 0.005939134 -0.006081779 -0.000070567 -0.003164586 0.006577885 0.000328339 -0.003819861 -0.006213886 0.000056760 0.007409199 0.003584611 0.000294178 0.006935039 -0.004238017 -0.001226367 0.006775594 -0.000387648 -0.003695310 -0.002605177 -0.000009300 0.047001947 0.008031449 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -810.748877209550 -810.748889176738 -0.000011967188 -810.748888812356 0.000000364382 -810.748889258006 -0.000000445650 -810.748889265279 -0.000000007272 -810.748889267949 -0.000000002670 -810.748889268175 -0.000000000226 -810.748889268229 -0.000000000055 -810.748889268 8 8.065220229307e+02 -4.343718237790e+03 1.490216454238e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654966. IVT= 197728 IEndB= 197728 NGot= 4160749568 MDV= 3728268935 LenX= 3728268935 LenY= 3728209930 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 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 -18.832754 -18.778426 -14.290840 -14.061819 -10.107957 -10.106697 -10.105121 -10.105034 -10.082142 -10.045533 -10.016322 -9.991453 -9.990855 -9.973987 -9.961945 -9.953990 -9.950681 -9.945200 -1.089507 -1.038724 -0.958207 -0.875783 -0.872971 -0.841091 -0.840660 -0.819354 -0.791830 -0.769565 -0.741554 -0.714863 -0.688137 -0.656874 -0.634827 -0.632628 -0.619955 -0.614696 -0.595963 -0.578414 -0.576811 -0.569558 -0.553031 -0.540657 -0.540566 -0.522845 -0.520342 -0.519656 -0.517938 -0.513551 -0.500145 -0.494467 -0.491534 -0.477115 -0.469361 -0.455926 -0.445241 -0.433823 -0.432485 -0.416588 -0.414128 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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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 47 H 1S 2S 48 H 1S 2S 49 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|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|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 1.13238 0.85934 0.94918 0.88882 0.96443 1.16230 1.29425 0.17095 0.39570 0.47898 1.13252 0.85920 0.97424 0.85001 1.28370 1.02714 1.07240 0.44717 0.22626 0.40724 1.15948 0.83083 0.83080 0.77547 0.99894 0.99153 0.99019 0.20381 0.17040 0.15914 1.15906 0.83139 0.82286 0.70942 0.97381 0.97721 1.20723 0.20016 0.18998 0.54458 1.17443 0.81402 0.73811 0.65222 0.74618 0.87545 0.97391 -0.00370 0.09795 0.28493 1.17427 0.81419 0.72219 0.64097 0.84610 0.88786 0.93630 0.05380 0.13486 0.20017 1.17431 0.81420 0.72257 0.64039 0.84280 0.88067 0.92803 0.04022 0.12975 0.20429 1.17430 0.81421 0.72318 0.62849 0.85198 0.87946 0.92192 0.05016 0.13780 0.20592 1.17430 0.81421 0.72322 0.62514 0.85472 0.87923 0.91986 0.04964 0.13826 0.21054 1.17429 0.81423 0.73841 0.71015 0.98343 0.87386 0.81557 0.20200 0.14116 0.10219 1.17431 0.81420 0.73899 0.70534 0.83572 0.84704 0.98546 0.11949 0.11897 0.20520 1.17429 0.81423 0.73834 0.70970 0.98253 0.91828 0.77185 0.20201 0.16862 0.07488 1.17430 0.81421 0.72306 0.62387 0.85617 0.87862 0.91834 0.04848 0.14007 0.20766 1.17430 0.81422 0.72345 0.62233 0.85556 0.87869 0.91888 0.04649 0.13812 0.21062 1.17430 0.81425 0.72235 0.62398 0.85435 0.88026 0.92013 0.05638 0.13917 0.19333 1.17427 0.81421 0.72428 0.61797 0.85298 0.88377 0.93221 0.05348 0.13135 0.21097 1.17443 0.81416 0.74650 0.61916 0.74966 0.85058 0.97678 0.02126 0.09388 0.22410 1.17457 0.81441 0.80349 0.13094 0.81491 0.86366 0.77623 0.10635 0.06787 0.15616 0.51145 0.22071 0.51148 0.22023 0.51303 0.25658 0.51309 0.25548 0.51221 0.27717 0.51213 0.27807 0.51301 0.28368 0.51301 0.28316 0.51329 0.28446 0.51328 0.28461 0.50804 0.21561 0.50717 0.22298 0.50679 0.23139 0.50695 0.22367 0.50668 0.22794 0.50701 0.22376 0.50719 0.22289 0.50791 0.21711 0.50677 0.23099 0.51345 0.28716 0.51344 0.28727 0.51349 0.28732 0.51351 0.28721 0.51325 0.28946 0.51322 0.28956 0.51209 0.27533 0.51215 0.27534 0.51309 0.26230 0.51301 0.26198 0.48731 0.16848 0.48746 0.17640 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O N N 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 H H H H H -0.296330 -0.279894 -0.110595 -0.615700 -0.353519 -0.410706 -0.377213 -0.387407 -0.389116 -0.555280 -0.544731 -0.554745 -0.384788 -0.382668 -0.378484 -0.395472 -0.270511 0.291411 0.267844 0.268298 0.230389 0.231421 0.210624 0.209800 0.203312 0.203829 0.202249 0.202110 0.276348 0.269850 0.261824 0.269381 0.265373 0.269224 0.269927 0.274983 0.262241 0.199383 0.199288 0.199188 0.199281 0.197297 0.197221 0.212572 0.212515 0.224615 0.225005 0.344212 0.336142 1.00000 -1.26951493e+01 -7.74241114e-01 6.65020299e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -32.2678 -1.9679 0.1690 32.3282 141.0691 -108.2368 -105.1142 -29.4639 0.6807 0.2691 165.1631 -84.1428 -81.0202 -29.4639 0.6807 0.2691 -1563.3507 -8.8380 2.4972 -40.2500 -200.3010 13.0326 -32.7257 3.8174 1.8943 1.4735 -5186.3366 -519.1189 -313.4272 -2304.3095 96.0189 -16.2904 6.2564 40.5690 2.1912 -3736.9520 -3677.7614 -128.7371 13.7627 18.8945 40.4992 0 -810.7488893 4.431E-9 1.829E-5 122.7947026,-62.5581333,-60.2365693,-21.9056864,0.5060533,0.2000663 C01 [X(C14H31N2O2)] -12.4292923 -0.765963 0.0816366 @ -0.000050952 0.000057514 0.000014648 0.000009996 0.000077364 0.000013466 0.000028249 -0.000000067 0.000008585 0.000001351 -0.000000327 0.000000070 -0.000040430 0.000014184 -0.000013269 0.000032805 0.000012481 0.000008766 -0.000014366 0.000000033 -0.000005221 -0.000006359 -0.000001030 0.000005912 0.000005540 -0.000002244 -0.000007265 0.000000116 0.000009892 0.000013111 -0.000014121 -0.000013004 -0.000003830 -0.000010493 0.000023617 -0.000015365 0.000010698 0.000006300 0.000002111 -0.000006120 -0.000004308 0.000004955 -0.000005411 -0.000004132 0.000006276 -0.000007182 -0.000010119 -0.000003016 0.000072763 -0.000069008 -0.000006336 -0.000007507 -0.000113449 -0.000016346 -0.000007755 -0.000011719 -0.000011520 0.000005114 -0.000003085 -0.000011542 -0.000002009 0.000013846 0.000003637 -0.000010302 0.000004740 0.000011705 -0.000000339 0.000010634 -0.000014029 0.000002093 -0.000014075 -0.000007830 -0.000000483 0.000004119 0.000002434 -0.000002454 -0.000005564 0.000010868 0.000002180 0.000001043 -0.000011998 -0.000003814 -0.000004006 -0.000000858 0.000016694 -0.000013528 0.000011730 0.000005490 -0.000016366 0.000001306 0.000000671 -0.000020111 0.000005394 0.000000257 -0.000001818 -0.000007261 0.000007003 0.000000060 -0.000008069 -0.000003363 -0.000011859 -0.000013851 0.000002587 0.000013137 -0.000000740 0.000003120 0.000003722 0.000012967 0.000006513 0.000006938 0.000014149 0.000000523 -0.000005006 0.000007977 -0.000004080 0.000009995 0.000005914 0.000000489 -0.000008888 -0.000009597 -0.000000995 0.000004872 -0.000013956 0.000000150 -0.000001070 0.000008261 0.000001638 0.000006089 0.000005434 -0.000002294 -0.000001896 -0.000002921 0.000003267 0.000009156 -0.000010651 -0.000004022 0.000002216 0.000014232 -0.000001685 0.000024061 0.000013206 -0.000002422 0.000014491 -0.000001202 -0.000010352 0.000006177 -0.000010444 228.16199999999986 AuxInfo=1/0/N:10,11,12,9,13,8,14,7,15,6,16,5,17,18,4,3,2,1/E:(1,2,3)/CRV:14.3,16.4,17.1/rA:49OO1N4NCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s7;s8;s3;s3;s3;s9;s13;s14;s15;s1s16;s1s2s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000045978 EM64L-G09RevD.01 14-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C14H31N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.16199999999986 1 1 AuxInfo=1/0/N:10,11,12,9,13,8,14,7,15,6,16,5,17,18,4,3,2,1/E:(1,2,3)/CRV:14.3,16.4,17.1/rA:49OO1N4NCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s7;s8;s3;s3;s3;s9;s13;s14;s15;s1s16;s1s2s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7024.inp" -scrdir="/scratch/" chk=000045978-Freq.chk nprocshared=8 mem=31GB #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 000045978 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 16 16 14 14 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 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000117 0.000026 0.076969 0.024726 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.890766e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1236.2309066215 242 556 242 72 72 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.16199999999986 AuxInfo=1/0/N:10,11,12,9,13,8,14,7,15,6,16,5,17,18,4,3,2,1/E:(1,2,3)/CRV:14.3,16.4,17.1/rA:49OO1N4NCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s7;s8;s3;s3;s3;s9;s13;s14;s15;s1s16;s1s2s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.359361 0.000000 14.077324 15.500022 0.000000 2.276677 2.350566 16.348624 0.000000 12.680357 14.205501 1.559756 14.941727 0.000000 11.472216 12.873235 2.626985 13.746753 1.535010 0.000000 10.153783 11.702707 3.968060 12.416251 2.526743 1.553778 0.000000 8.907535 10.312629 5.196181 11.183532 3.915530 2.572711 1.546226 0.000000 7.578023 9.170419 6.519209 9.841383 5.102432 3.957969 2.575770 1.545714 0.000000 14.351320 15.651360 1.526640 16.620892 2.538900 3.110693 4.527138 5.528034 6.930470 0.000000 15.161064 16.704743 1.529227 17.416112 2.499282 3.919372 5.016368 6.408270 7.587655 2.487461 0.000000 14.352496 15.665010 1.526870 16.621007 2.538237 3.125692 4.521942 5.541355 6.926418 2.494544 2.486806 0.000000 6.349673 7.755197 7.770316 8.626229 6.450320 5.147571 3.956624 2.574898 1.545527 8.043583 8.949568 8.054612 0.000000 4.998053 6.665037 9.087836 7.263263 7.682427 6.498131 5.155771 3.959168 2.580010 9.427356 10.165728 9.425363 1.545310 0.000000 3.817955 5.211718 10.345349 6.086359 9.009665 7.722718 6.496827 5.150105 3.959345 10.587178 11.507712 10.596575 2.575229 1.545171 0.000000 2.423210 4.252523 11.656250 4.692489 10.257441 9.055458 7.730783 6.496311 5.155034 11.953754 12.739704 11.953671 3.956555 2.575027 1.546399 0.000000 1.485013 2.752420 12.888199 3.633522 11.545020 10.265416 9.026184 7.692892 6.468463 13.109995 14.041250 13.118140 5.118069 3.928293 2.542871 1.529634 0.000000 1.412210 1.255770 15.310348 1.377299 13.947471 12.691044 11.422936 10.118520 8.852517 15.535924 16.438799 15.541666 7.544351 6.281394 4.971303 3.726796 2.437044 0.000000 12.742183 14.344686 2.139089 14.984181 1.105115 2.182648 2.779443 4.214602 5.239075 2.741236 2.637912 3.455118 6.640476 7.778568 9.151182 10.333156 11.660311 14.033832 0.000000 12.733018 14.342459 2.138757 14.974549 1.105055 2.183555 2.764229 4.213529 5.225357 3.456002 2.650299 2.726436 6.637459 7.766777 9.146925 10.322944 11.655128 14.027264 1.790867 0.000000 11.555884 12.851359 2.904128 13.826739 2.194570 1.106381 2.171985 2.789740 4.226073 3.496724 4.286910 2.819880 5.250374 6.656513 7.784021 9.163768 10.304680 12.731982 3.109455 2.550687 0.000000 11.549423 12.841400 2.916696 13.820356 2.192593 1.106295 2.172506 2.778197 4.224330 2.815970 4.284647 3.545554 5.239948 6.652696 7.774582 9.158387 10.296072 12.724143 2.534430 3.108618 1.787916 0.000000 10.210454 11.858393 4.231730 12.447137 2.760271 2.191497 1.109027 2.179589 2.799532 5.101753 5.099056 4.627671 4.242815 5.270491 6.675178 7.808064 9.156604 11.510851 3.123903 2.534727 2.519913 3.092110 0.000000 10.214437 11.861954 4.232898 12.450933 2.747635 2.192385 1.109125 2.179173 2.807067 4.660483 5.084267 5.097170 4.244253 5.276722 6.677757 7.813031 9.160076 11.514611 2.537918 3.078994 3.092441 2.531805 1.779973 0.000000 9.038913 10.303141 5.331733 11.305053 4.216198 2.796221 2.183353 1.109607 2.178822 5.736003 6.633190 5.364111 2.803050 4.244139 5.265174 6.672294 7.766844 10.191238 4.759954 4.421263 2.555162 3.097989 2.538022 3.096172 0.000000 9.034640 10.301100 5.339870 11.300334 4.212143 2.804351 2.182805 1.109541 2.178846 5.357551 6.626662 5.782480 2.798477 4.242282 5.261139 6.669068 7.763533 10.187667 4.400097 4.755665 3.130197 2.551371 3.096020 2.529832 1.778194 0.000000 7.655937 9.368421 6.683994 9.882281 5.224567 4.250444 2.809246 2.182459 1.109687 7.319802 7.644603 6.994667 2.179624 2.807561 4.247620 5.273166 6.650551 8.966947 5.434208 5.110168 4.413807 4.764448 2.575542 3.141346 2.532364 3.095750 0.000000 7.655568 9.372310 6.686729 9.881362 5.216630 4.253130 2.804478 2.182739 1.109730 7.024699 7.633871 7.317611 2.179653 2.809125 4.248547 5.273743 6.652318 8.968120 5.116393 5.396431 4.768312 4.427387 3.120991 2.578519 3.095976 2.536793 1.777263 0.000000 13.723710 14.906528 2.157430 15.990610 2.805610 2.791521 4.252839 4.984900 6.462210 1.098514 3.444777 2.707677 7.424861 8.872515 9.931372 11.351541 12.431857 14.859974 3.170474 3.789479 3.032024 2.244676 4.958051 4.523977 5.101216 4.693262 6.946769 6.651831 0.000000 14.257302 15.624029 2.153957 16.509470 2.727913 3.377101 4.561199 5.611950 6.898818 1.100731 2.735590 3.448341 8.054351 9.364252 10.560404 11.872609 13.061392 15.462195 2.470498 3.709047 4.044846 2.967662 5.214026 4.428942 6.020784 5.364065 7.349330 6.818736 1.800116 0.000000 15.404426 16.657048 2.151794 17.674923 3.488464 4.137938 5.594724 6.574332 8.002712 1.100945 2.683079 2.735786 9.086600 10.492581 11.625284 13.011722 14.143612 16.572759 3.710564 4.270220 4.375140 3.855038 6.116260 5.754325 6.706098 6.388467 8.376069 8.121694 1.798263 1.802086 0.000000 15.112666 16.727512 2.157145 17.350082 2.713931 4.169376 5.077356 6.523145 7.592925 3.444243 1.100671 2.713838 9.003254 10.144253 11.527588 12.702757 14.040459 16.412795 2.976124 2.392066 4.434079 4.774846 4.917775 5.210872 6.694735 6.915845 7.489147 7.681674 4.284021 3.735854 3.694043 0.000000 16.142039 17.624661 2.159294 18.405305 3.464639 4.761988 5.989075 7.312041 8.564428 2.712224 1.100862 2.712978 9.877511 11.144101 12.448051 13.718859 14.988602 17.399982 3.651810 3.661247 5.006986 5.010289 6.110189 6.101928 7.464125 7.463591 8.650841 8.645815 3.704206 3.090871 2.438749 1.801121 0.000000 15.110182 16.716841 2.156508 17.348299 2.712653 4.160050 5.078973 6.513551 7.593886 2.715389 1.100608 3.443421 8.994633 10.143898 11.519819 12.701133 14.033415 16.407274 2.377662 2.994240 4.768512 4.409267 5.243426 4.904900 6.912489 6.663051 7.708305 7.479828 3.732896 2.499616 3.020842 1.800271 1.800994 0.000000 14.250123 15.638058 2.153965 16.500458 2.722330 3.393290 4.544415 5.625649 6.883086 3.448004 2.738751 1.100711 8.064108 9.351785 10.567307 11.863315 13.066101 15.462778 3.697544 2.448358 2.995114 4.088771 4.381861 5.182441 5.391160 6.065898 6.775515 7.320249 3.705770 4.280676 3.745323 2.502233 3.098428 3.737020 0.000000 13.732522 14.927428 2.159049 15.998338 2.811198 2.815073 4.255523 5.006986 6.466022 2.705031 3.445037 1.098651 7.444072 8.878312 9.948576 11.359164 12.447567 14.873188 3.800469 3.157349 2.240930 3.103810 4.486090 4.973265 4.693700 5.171852 6.617760 6.963510 2.452358 3.707059 3.061620 3.734373 3.702736 4.284507 1.799838 0.000000 15.408200 16.673633 2.152170 17.677653 3.487779 4.151848 5.591877 6.588492 8.001203 2.740684 2.678195 1.100964 9.099449 10.493139 11.637001 13.014211 14.154372 16.581231 4.269059 3.696923 3.854171 4.424972 5.723220 6.117294 6.391422 6.755838 8.091983 8.380159 3.074327 3.746981 2.519848 3.011732 2.435148 3.690909 1.801874 1.797868 0.000000 6.533628 7.747508 7.863853 8.783438 6.631328 5.264986 4.244103 2.804432 2.181142 7.923983 9.103304 8.220014 1.109880 2.178867 2.800931 4.241837 5.231695 7.643873 6.755755 6.991136 5.437820 5.121019 4.777096 4.431460 3.130869 2.569698 3.095596 2.534090 7.229551 7.879655 8.949632 9.287970 9.986327 9.099042 8.374998 7.554320 9.218862 0.000000 6.535926 7.743952 7.860085 8.786345 6.636492 5.261329 4.246462 2.802844 2.181383 8.184900 9.111206 7.932246 1.109913 2.178917 2.800952 4.243100 5.230939 7.644098 6.998663 6.771928 5.128038 5.413176 4.439792 4.780474 2.572910 3.120745 2.535780 3.095814 7.499661 8.341401 9.179157 9.128573 9.989386 9.286824 7.901995 7.234891 8.955948 1.776608 0.000000 5.110682 6.936806 9.212588 7.313130 7.762440 6.685805 5.277305 4.252111 2.811594 9.500976 10.203985 9.720132 2.181790 1.109724 2.179678 2.800932 4.220607 6.439387 7.700226 7.886225 7.016878 6.787519 5.451048 5.162415 4.783383 4.440718 3.134000 2.583955 9.015735 9.309592 10.587767 10.214290 11.210572 10.062544 9.681448 9.250607 10.788630 2.535048 3.095685 0.000000 5.113479 6.932703 9.209462 7.316490 7.766942 6.683006 5.279280 4.251124 2.811826 9.719748 10.211131 9.478096 2.181791 1.109677 2.179558 2.802685 4.219527 6.439519 7.914298 7.692648 6.779701 7.010654 5.158073 5.465037 4.438311 4.780829 2.582544 3.136831 9.233833 9.703636 10.782574 10.069657 11.213393 10.232763 9.275379 8.991712 10.564931 3.095622 2.535091 1.776698 0.000000 4.125275 5.208529 10.409863 6.315341 9.134506 7.795844 6.670693 5.263638 4.244090 10.490639 11.621827 10.716782 2.801168 2.179352 1.109779 2.183585 2.774023 5.129547 9.229776 9.401242 7.905927 7.689260 7.022024 6.793503 5.441658 5.138031 4.779243 4.437492 9.780247 10.422024 11.512465 11.745567 12.528563 11.595865 10.800500 10.025277 11.724437 2.568376 3.122401 2.534393 3.094427 0.000000 4.126724 5.201952 10.408786 6.317186 9.139791 7.795181 6.673617 5.264567 4.245345 10.691053 11.629539 10.499664 2.802838 2.179455 1.109823 2.183959 2.770951 5.128003 9.410350 9.240728 7.698180 7.888839 6.798201 7.027257 5.143083 5.436641 4.437892 4.781202 9.983745 10.777153 11.693836 11.621293 12.532657 11.745150 10.439801 9.789033 11.520917 3.124982 2.570185 3.094618 2.533017 1.776560 0.000000 2.636045 4.651333 11.768678 4.756261 10.333205 9.205575 7.828149 6.693026 5.290711 12.025355 12.786167 12.201787 4.258792 2.819971 2.187897 1.107167 2.162383 3.972999 10.290326 10.429785 9.442631 9.269915 7.948057 7.752607 7.040637 6.809220 5.471500 5.174240 11.476199 11.843187 13.101763 12.775459 13.788370 12.652363 12.140047 11.665747 13.267627 4.445225 4.789993 2.590321 3.145322 2.539882 3.101998 0.000000 2.640777 4.648856 11.764939 4.761183 10.334689 9.202457 7.827450 6.691421 5.288505 12.198639 12.789839 12.008865 4.258100 2.816881 2.188131 1.107136 2.162400 3.974652 10.449338 10.281455 9.266985 9.434367 7.746906 7.954930 6.810421 7.036030 5.171393 5.468490 11.648687 12.154887 13.259593 12.657409 13.788992 12.785947 11.817039 11.461195 13.085626 4.788264 4.448394 3.137272 2.588854 3.101904 2.543633 1.779613 0.000000 2.119775 2.697145 12.994433 3.954069 11.696001 10.374915 9.204749 7.823318 6.697697 13.087345 14.188233 13.270118 5.288389 4.265166 2.823483 2.197985 1.106243 2.694462 11.774415 11.907679 10.451717 10.287004 9.463059 9.296015 7.941744 7.735848 7.049852 6.823478 12.367192 13.004098 14.106491 14.272203 15.109515 14.148413 13.308902 12.564114 14.281380 5.166223 5.462716 4.457179 4.797579 2.597850 3.145505 2.536895 3.100365 0.000000 2.119877 2.690452 12.996023 3.953474 11.701832 10.377203 9.208493 7.826950 6.699934 13.253064 14.196016 13.097391 5.292737 4.266278 2.828201 2.198122 1.106234 2.691615 11.918489 11.781336 10.297936 10.441729 9.297610 9.470090 7.742888 7.942836 6.821504 7.053595 12.534184 13.295226 14.259641 14.170143 15.114829 14.272773 13.018336 12.379249 14.117134 5.471380 5.170007 4.799415 4.452635 3.157867 2.599840 3.100312 2.533573 1.789557 0.000000 3.223157 2.611438 17.295381 1.015993 15.903370 14.685413 13.376739 12.116620 10.800987 17.544351 18.384038 17.546546 9.549305 8.220979 6.989081 5.645963 4.481474 2.066395 15.956507 15.948045 14.745140 14.738154 13.421070 13.424805 12.211162 12.206793 10.857407 10.857224 16.890524 17.441553 18.590876 18.327707 19.364631 18.324524 17.436077 16.900240 18.595764 9.669840 9.671805 8.290622 8.292784 7.160945 7.161529 5.732903 5.736556 4.691293 4.689673 0.000000 2.408640 3.244819 16.224096 1.016902 14.776628 13.652695 12.263949 11.116179 9.706110 16.551576 17.224264 16.545670 8.603723 7.158491 6.148186 4.652740 3.888885 2.087904 14.777568 14.764600 13.779788 13.775071 12.241620 12.245520 11.297550 11.291782 9.680713 9.677636 15.978634 16.405907 17.621979 17.120562 18.239013 17.122873 16.386629 15.980547 17.618525 8.835151 8.840667 7.115381 7.122100 6.475966 6.481015 4.575646 4.583857 4.342521 4.343947 1.766868 0.000000 C14H31N2O2(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.16199999999986 AuxInfo=1/0/N:10,11,12,9,13,8,14,7,15,6,16,5,17,18,4,3,2,1/E:(1,2,3)/CRV:14.3,16.4,17.1/rA:49OO1N4NCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s7;s8;s3;s3;s3;s9;s13;s14;s15;s1s16;s1s2s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.3230178 0.0540102 0.0535711 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= 14535 NPrTT= 71347 LenC2= 10112 LenP2D= 31331. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.16D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 213 214 216 217 219 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -810.275837205868 -809.714126770835 0.561710435033 -810.316853871930 -0.602727101095 -810.595153132710 -0.278299260780 -810.507925879471 0.087227253239 -810.742384056403 -0.234458176932 -810.746659907489 -0.004275851086 -810.748146721038 -0.001486813549 -810.748496631568 -0.000349910531 -810.748517953767 -0.000021322199 -810.748916421010 -0.000398467243 -810.748913553852 0.000002867159 -810.748916999892 -0.000003446040 -810.748917043333 -0.000000043441 -810.748917068539 -0.000000025207 -810.748917070775 -0.000000002236 -810.748917070839 -0.000000000064 -810.748917070853 -0.000000000014 -810.748917071 18 8.065219184839e+02 -4.343718088772e+03 1.490216346596e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439655378. IVT= 198140 IEndB= 198140 NGot= 4160749568 MDV= 3728268523 LenX= 3728268523 LenY= 3728209518 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160748832 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439471542. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 1.63D+02 4.83D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 6.35D+01 2.94D+00. 147 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 4.24D-01 1.38D-01. 146 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 1.69D-04 2.23D-03. 53 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 1.35D-08 1.68D-05. 3 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 1.79D-12 3.25D-07. 1 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 5.39D-16 3.99D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 644 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 236.840 2.636 152.039 -0.030 -0.002 131.871 277.200 3.224 273.146 -0.012 0.095 225.422 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2089.100S 2017-05-14T14:29:44.000+02:00 -18.83276 -18.77843 -14.29084 -14.06182 -10.10796 -10.10670 -10.10512 -10.10504 -10.08214 -10.04554 -10.01633 -9.99146 -9.99086 -9.97399 -9.96195 -9.95399 -9.95068 -9.94520 -1.08951 -1.03873 -0.95821 -0.87579 -0.87297 -0.84109 -0.84066 -0.81936 -0.79183 -0.76957 -0.74156 -0.71486 -0.68814 -0.65687 -0.63483 -0.63263 -0.61995 -0.61470 -0.59596 -0.57841 -0.57682 -0.56956 -0.55303 -0.54066 -0.54057 -0.52284 -0.52034 -0.51965 -0.51794 -0.51355 -0.50015 -0.49447 -0.49154 -0.47712 -0.46936 -0.45593 -0.44524 -0.43382 -0.43249 -0.41659 -0.41413 -0.40181 -0.39795 -0.39370 -0.37397 -0.37136 -0.35186 -0.35092 -0.34417 -0.33707 -0.33442 -0.28260 -0.27067 -0.26081 -0.14232 -0.09183 -0.08803 -0.08742 -0.08437 -0.05477 -0.05124 -0.03946 -0.03823 -0.02672 -0.01588 -0.01322 -0.01294 -0.00265 0.00137 0.00730 0.01687 0.02088 0.02434 0.02732 0.03869 0.04131 0.04482 0.05355 0.05925 0.06429 0.06674 0.06697 0.07532 0.07887 0.08307 0.08562 0.09812 0.10030 0.10110 0.10671 0.10982 0.11141 0.11954 0.12359 0.12570 0.13257 0.13800 0.13842 0.14487 0.14692 0.15327 0.15520 0.16181 0.16548 0.16844 0.17650 0.18162 0.18418 0.19175 0.19788 0.20527 0.20699 0.20787 0.22070 0.22415 0.22802 0.23121 0.24515 0.25218 0.26143 0.26338 0.27787 0.28076 0.29964 0.30076 0.30562 0.30664 0.31862 0.32717 0.33382 0.34945 0.35930 0.37628 0.38986 0.39713 0.40794 0.41570 0.42372 0.44085 0.44216 0.44244 0.46691 0.47062 0.47076 0.48399 0.50067 0.50658 0.55281 0.57684 0.60765 0.60814 0.66677 0.67725 0.69669 0.73233 0.74895 0.75927 0.76404 0.76696 0.78012 0.79593 0.79717 0.82340 0.83997 0.84864 0.85739 0.86683 0.87125 0.88557 0.89025 0.89158 0.89944 0.91299 0.91623 0.92218 0.93840 0.94996 0.95758 0.96655 0.97152 0.97627 1.00454 1.01175 1.03154 1.05095 1.05401 1.06325 1.07783 1.08563 1.09081 1.09241 1.10035 1.10247 1.10639 1.11825 1.15672 1.16440 1.21683 1.25100 1.28361 1.32004 1.36161 1.41720 1.47598 1.60516 1.67788 22.31210 22.31734 22.38849 22.40691 22.40992 22.43508 22.46456 22.49469 22.52241 22.54651 22.56863 22.59413 22.61516 22.62363 31.28488 31.40474 41.47384 41.49356 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O N N 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 H H H H H -0.296331 -0.279895 -0.110544 -0.615700 -0.353518 -0.410759 -0.377215 -0.387417 -0.389125 -0.555328 -0.544761 -0.554771 -0.384794 -0.382674 -0.378487 -0.395490 -0.270497 0.291409 0.267840 0.268301 0.230403 0.231438 0.210631 0.209810 0.203321 0.203832 0.202251 0.202118 0.276345 0.269861 0.261841 0.269380 0.265395 0.269230 0.269936 0.274978 0.262241 0.199384 0.199295 0.199195 0.199281 0.197298 0.197226 0.212578 0.212517 0.224616 0.224999 0.344213 0.336145 1.00000 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 O O N N C C C C C C C C C C C C C C -0.296331 -0.279895 -0.110544 0.064657 0.182623 0.051082 0.043225 0.019736 0.015244 0.252719 0.259244 0.252384 0.013885 0.015801 0.016037 0.029605 0.179118 0.291409 1.00000 1.24205207e+01 -8.99495104e-01 1.23070312e-03 2.36840207e+02 2.63593127e+00 1.52038577e+02 -3.01914279e-02 -2.45253881e-03 1.31871475e+02 -3.7666 -0.0016 0.0014 0.0016 5.4917 13.1132 18.7326 21.9346 22.7338 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.4301 19.1778 21.9308 35.1204 57.4362 58.6521 65.2209 87.6914 93.9855 111.3343 119.2188 125.9666 129.1269 149.8734 155.4925 172.0940 182.7088 200.4445 249.9922 256.1680 266.7768 268.1345 323.3505 339.3207 374.6545 380.3172 429.2549 431.4558 458.0081 487.6999 500.0152 505.3212 517.5845 522.0433 622.3684 705.2051 726.9195 727.5706 732.7513 744.7284 763.0981 793.4069 828.3748 841.8887 856.7993 900.9970 933.5066 937.6880 974.5046 985.1122 989.5017 1010.0835 1025.4253 1030.7923 1041.5280 1043.4353 1057.0720 1063.5020 1073.2952 1079.1365 1079.3686 1081.7238 1103.3775 1123.0695 1151.8054 1156.1518 1196.5762 1206.5245 1222.4100 1222.5957 1245.0762 1247.1377 1249.0618 1268.7819 1276.1140 1280.5923 1288.4190 1296.1159 1296.3980 1302.0515 1306.5367 1310.2063 1320.5584 1333.1821 1349.3496 1357.0654 1361.3450 1367.1343 1389.3521 1419.6455 1419.7471 1445.1366 1452.5261 1457.3805 1462.6254 1463.4158 1466.5362 1467.8552 1468.8320 1469.5595 1472.0939 1477.9153 1483.3243 1485.4390 1486.3204 1489.3444 1493.0344 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1.0749 1.0712 1.0735 1.0417 1.0711 1.0503 1.0900 1.0932 1.0863 1.0547 1.0741 1.0943 1.0946 1.0593 1.2134 7.4400 1.0588 1.0587 1.0592 1.0593 1.0590 1.0585 1.0597 1.0970 1.0584 1.0989 1.0567 1.1012 1.0578 1.1032 1.0322 1.0336 1.0337 1.1031 1.1046 1.1052 1.1051 1.1076 1.1079 1.1055 1.1057 1.1051 1.1052 1.1050 1.1046 1.0446 1.1058 0.0006 0.0010 0.0013 0.0024 0.0050 0.0084 0.0052 0.0083 0.0112 0.0341 0.0168 0.0180 0.0454 0.0302 0.0271 0.0510 0.0804 0.0290 0.0680 0.1416 0.0541 0.0512 0.1935 0.1498 0.2991 0.2398 0.2472 0.3151 0.3706 0.4246 0.4250 0.1760 0.1673 0.4737 1.3371 3.1647 0.3305 1.3089 0.3403 0.3568 0.3874 0.4406 2.0970 0.5269 1.4711 0.6777 1.0357 1.4530 0.6987 3.2952 2.7647 4.0973 0.7007 2.3936 0.7644 2.5095 1.3722 1.8381 1.7084 0.8447 1.5448 1.4975 1.6999 1.6027 1.1397 1.0859 1.3569 1.1218 1.3842 1.3384 1.5919 1.3152 1.3097 1.1815 1.2817 1.0927 1.0400 1.8188 1.0904 1.1245 1.1073 1.5990 1.2546 1.4659 1.5781 1.6909 1.7656 1.4632 1.9193 1.3586 1.3607 1.3577 1.3012 1.3954 1.3548 1.3517 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