Gaussian 09 GINC-KIMIK2027 CBGUSER 000165499 EM64L-G09RevD.01 11-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 264.21239999999983 0 1 AuxInfo=1/0/N:19,18,17,16,14,12,10,8,6,7,9,11,13,15,3,4,5,2,1/E:(16,17)/CRV:16.1,17.1/rA:49SOOO1O1CCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s6;s6;s7;s8;s9;s10;s11;s12;s2s13;s14;s16;s15;s17;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4622.inp" -scrdir="/scratch/" chk=000165499.chk nprocshared=4 mem=7GB #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 000165499 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 32 16 16 16 16 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 31.9720718 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 3 6 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 16 16 16 17 17 17 18 18 18 19 19 19 2 3 4 5 15 49 7 8 20 21 9 22 23 10 24 25 11 26 27 12 28 29 13 30 31 14 32 33 15 34 35 16 36 37 18 38 17 39 40 19 41 42 43 44 45 46 47 48 1.6311 1.6313 1.451 1.4511 1.4288 0.9859 1.5319 1.53 1.097 1.0969 1.5326 1.0975 1.0975 1.5302 1.0967 1.0967 1.5303 1.0967 1.097 1.5296 1.0967 1.0968 1.5313 1.0966 1.0969 1.5304 1.0967 1.0969 1.533 1.0982 1.0972 1.5303 1.0965 1.0967 1.5217 1.096 1.53 1.0972 1.0972 1.5209 1.0965 1.0966 1.0955 1.0944 1.0945 1.0946 1.0945 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A92 2 2 2 3 3 4 1 1 7 7 7 8 8 20 6 6 6 9 9 22 6 6 6 10 10 24 7 7 7 11 11 26 8 8 8 12 12 28 9 9 9 13 13 30 10 10 10 14 14 32 11 11 11 15 15 34 12 12 12 16 16 36 2 2 2 13 13 18 14 14 14 17 17 39 16 16 16 19 19 41 15 15 15 43 43 44 17 17 17 46 46 47 1 1 1 1 1 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 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 18 18 19 19 19 19 19 19 3 4 5 4 5 5 15 49 8 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 12 28 29 28 29 29 13 30 31 30 31 31 14 32 33 32 33 33 15 34 35 34 35 35 16 36 37 36 37 37 13 18 38 18 38 38 17 39 40 39 40 40 19 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 103.6286 107.3088 109.0944 107.5271 107.9104 120.1525 119.5392 115.3136 113.4781 108.8343 108.8858 109.2272 109.4376 106.7578 115.7658 108.378 108.7878 108.7359 108.4619 106.3097 111.2148 109.5503 109.4266 109.681 109.6952 107.1845 113.3163 109.177 108.7925 109.4856 109.0744 106.7852 111.3137 109.6667 109.4812 109.46 109.6596 107.1671 113.2472 108.731 109.4436 109.6941 108.7874 106.7321 111.3231 109.652 109.4743 109.6279 109.5152 107.1547 115.7869 107.5587 109.0721 108.3431 109.0302 106.6681 111.2308 109.7267 109.643 109.5815 109.3825 107.1871 108.494 107.4487 110.3358 113.3907 107.6893 109.4804 113.3235 109.4336 109.0884 108.9408 109.0978 106.7461 113.5232 109.3397 109.3142 108.9569 108.653 106.8363 111.015 110.9827 111.2366 108.6175 106.9427 107.8903 110.8937 110.3505 110.8555 108.1651 108.2915 108.1874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 5 2 4 5 1 1 1 8 8 8 20 20 20 21 21 21 7 7 7 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 9 9 9 30 30 30 31 31 31 10 10 10 32 32 32 33 33 33 11 11 11 34 34 34 35 35 35 12 12 12 36 36 36 37 37 37 2 2 2 13 13 13 38 38 38 14 14 14 39 39 39 40 40 40 16 16 16 41 41 41 42 42 42 1 1 1 1 1 1 2 2 2 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 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 2 2 2 3 3 3 15 15 15 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 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 18 18 18 18 18 18 18 18 18 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 15 15 15 49 49 49 13 18 38 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 10 24 25 11 26 27 11 26 27 11 26 27 12 28 29 12 28 29 12 28 29 13 30 31 13 30 31 13 30 31 14 32 33 14 32 33 14 32 33 15 34 35 15 34 35 15 34 35 16 36 37 16 36 37 16 36 37 2 18 38 2 18 38 2 18 38 17 39 40 17 39 40 17 39 40 43 44 45 43 44 45 43 44 45 19 41 42 19 41 42 19 41 42 46 47 48 46 47 48 46 47 48 -153.592 -40.0051 91.6496 179.991 66.5616 -64.4077 157.0507 -79.9969 39.2975 -177.6653 59.9096 -55.2789 -55.8281 -178.2531 66.5584 60.1903 -62.2347 -177.4232 -179.6647 -58.2512 58.987 58.7172 -179.8693 -62.6311 -57.8273 63.5862 -179.1757 -176.3394 61.3524 -54.8354 -54.1042 -176.4124 67.3998 61.1016 -61.2066 -177.3944 -178.4759 -57.1972 60.1194 60.1869 -178.5343 -61.2178 -57.2848 63.994 -178.6895 176.8296 -60.9653 55.2717 -61.034 61.1711 177.4081 55.4838 177.6889 -66.0742 -178.6106 59.9032 -57.3858 59.99 -61.4962 -178.7852 -57.31 -178.7962 63.9148 176.9421 55.6455 -59.6773 55.2755 -66.0212 178.6561 -61.1324 177.571 62.2483 178.6763 -59.906 57.5651 -59.8234 61.5943 179.0654 57.4755 178.8931 -63.6358 -57.8037 -177.0897 61.623 63.0714 -56.2146 -177.5019 178.7938 59.5078 -61.7795 -178.7044 -56.9049 59.5445 59.7932 -178.4074 -61.9579 -57.4406 64.3589 -179.1916 -54.2729 -175.1781 64.688 65.6103 -55.2949 -175.4288 -174.1134 64.9814 -55.1525 -177.0721 61.0397 -55.5932 60.8533 -61.0349 -177.6678 -55.3262 -177.2145 66.1526 60.2373 -179.9276 -60.0892 -177.6617 -57.8266 62.0118 -61.6104 58.2247 178.0631 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 276 294 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= 15931 NPrTT= 77516 LenC2= 11010 LenP2D= 33419. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.08D-03 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 65 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 1 2 0.00019390 0.00000003 0.00000001 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 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 A92 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 3.44570 3.48555 3.02532 3.02577 2.86231 1.89362 2.92038 2.92015 2.09804 2.09801 2.91993 2.09794 2.09787 2.92025 2.09805 2.09826 2.92031 2.09768 2.09823 2.92022 2.09815 2.09826 2.91575 2.09168 2.09741 2.92035 2.09839 2.09809 2.91378 2.09324 2.09702 2.92028 2.09825 2.09846 2.89475 2.09580 2.92112 2.09821 2.09841 2.91785 2.09658 2.09633 2.08636 2.08950 2.08396 2.09105 2.08944 2.09101 1.74035 1.96189 1.83633 1.80384 1.91675 2.16014 2.01980 1.87033 1.97868 1.90555 1.90800 1.90668 1.90670 1.85410 1.97614 1.90799 1.90539 1.90826 1.90710 1.85505 1.97789 1.90761 1.90693 1.90797 1.90550 1.85383 1.97521 1.90615 1.90600 1.90707 1.91053 1.85503 1.97907 1.90542 1.90827 1.90672 1.90662 1.85355 1.96257 1.91006 1.90856 1.90539 1.91126 1.86335 1.97853 1.90666 1.90736 1.90608 1.90764 1.85340 1.99901 1.92406 1.91726 1.89522 1.86164 1.86075 1.97950 1.90592 1.90782 1.90670 1.90633 1.85334 1.79774 1.91725 1.88308 1.99648 1.91899 1.94212 1.97838 1.90840 1.90794 1.90594 1.90565 1.85337 1.97301 1.90515 1.90472 1.91135 1.91207 1.85372 1.92857 1.91523 1.94025 1.89159 1.90197 1.88505 1.93732 1.94694 1.93676 1.88113 1.87760 1.88128 -1.30600 0.59478 2.99151 -1.33958 2.91929 0.58315 2.66512 -1.48400 0.63591 3.12325 0.99124 -1.03128 -1.02998 3.12119 1.09867 0.99149 -1.14053 3.12014 3.10066 -1.04995 0.97175 0.97134 3.10391 -1.15757 -1.05004 1.08253 3.10424 3.11927 0.99074 -1.03107 -1.03205 3.12261 1.10080 0.99157 -1.13696 3.12442 3.12105 -1.03196 0.98893 0.98867 3.11884 -1.14345 -1.03243 1.09774 3.11863 3.13730 -1.02521 1.01022 -1.01787 1.10281 3.13823 1.00698 3.12766 -1.12010 3.10700 0.97713 -1.04377 0.97755 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0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00004 0.00004 0.00005 0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 0.00003 0.00003 0.00002 0.00002 0.00002 0.00002 3.44574 3.48558 3.02532 3.02583 2.86225 1.89365 2.92038 2.92015 2.09804 2.09801 2.91993 2.09794 2.09786 2.92025 2.09805 2.09826 2.92031 2.09768 2.09823 2.92022 2.09815 2.09825 2.91575 2.09167 2.09742 2.92035 2.09839 2.09809 2.91380 2.09324 2.09702 2.92028 2.09825 2.09845 2.89476 2.09580 2.92112 2.09821 2.09841 2.91785 2.09658 2.09633 2.08636 2.08949 2.08396 2.09105 2.08944 2.09101 1.74035 1.96193 1.83632 1.80386 1.91671 2.16013 2.01993 1.87034 1.97866 1.90555 1.90801 1.90668 1.90671 1.85410 1.97615 1.90799 1.90538 1.90825 1.90709 1.85506 1.97791 1.90761 1.90692 1.90797 1.90549 1.85384 1.97521 1.90615 1.90600 1.90706 1.91053 1.85503 1.97904 1.90542 1.90828 1.90672 1.90663 1.85355 1.96256 1.91006 1.90856 1.90539 1.91127 1.86336 1.97855 1.90665 1.90736 1.90606 1.90765 1.85341 1.99901 1.92405 1.91726 1.89523 1.86163 1.86075 1.97948 1.90591 1.90784 1.90670 1.90633 1.85334 1.79770 1.91729 1.88310 1.99647 1.91898 1.94213 1.97839 1.90840 1.90793 1.90594 1.90564 1.85337 1.97301 1.90515 1.90471 1.91135 1.91207 1.85372 1.92856 1.91524 1.94025 1.89159 1.90198 1.88504 1.93732 1.94694 1.93676 1.88113 1.87760 1.88128 -1.30603 0.59479 2.99153 -1.33953 2.91930 0.58317 2.66516 -1.48399 0.63597 3.12327 0.99125 -1.03127 -1.02997 3.12120 1.09868 0.99150 -1.14052 3.12015 3.10065 -1.04994 0.97176 0.97134 3.10393 -1.15755 -1.05004 1.08255 3.10425 3.11924 0.99072 -1.03108 -1.03207 3.12260 1.10080 0.99155 -1.13697 3.12442 3.12108 -1.03195 0.98895 0.98869 3.11885 -1.14344 -1.03241 1.09774 3.11864 3.13732 -1.02521 1.01023 -1.01786 1.10279 3.13823 1.00698 3.12764 -1.12011 3.10696 0.97710 -1.04380 0.97753 -1.15234 3.10996 -1.04318 3.11014 1.08925 -3.10448 1.03536 -1.01017 1.05539 -1.08796 -3.13349 -0.97892 -3.12228 1.11538 3.12814 -1.02426 0.99642 -1.02486 1.10594 3.12661 0.99587 3.12666 -1.13585 -1.18051 3.02281 0.82292 0.97834 -1.10153 2.98177 2.97767 0.89781 -1.30208 3.12470 -1.02760 0.99454 0.99435 3.12523 -1.13581 -1.02593 1.10496 3.12710 -1.00290 -3.08780 1.11127 1.00831 -1.07659 3.12249 -3.08711 1.11118 -0.97293 3.13661 1.00481 -1.01416 1.00436 -1.12745 3.13677 -1.01514 3.13624 1.11727 1.04568 -3.13930 -1.04128 -3.10917 -1.01096 1.08705 -1.08261 1.01560 3.11362 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000008 0.000866 0.000194 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.278259e-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 1 1 2 3 6 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 16 16 16 17 17 17 18 18 18 19 19 19 2 3 4 5 15 49 7 8 20 21 9 22 23 10 24 25 11 26 27 12 28 29 13 30 31 14 32 33 15 34 35 16 36 37 18 38 17 39 40 19 41 42 43 44 45 46 47 48 1.8234 1.8445 1.6009 1.6012 1.5147 1.0021 1.5454 1.5453 1.1102 1.1102 1.5452 1.1102 1.1101 1.5453 1.1102 1.1104 1.5454 1.11 1.1103 1.5453 1.1103 1.1103 1.543 1.1069 1.1099 1.5454 1.1104 1.1103 1.5419 1.1077 1.1097 1.5453 1.1103 1.1105 1.5318 1.1091 1.5458 1.1103 1.1104 1.5441 1.1095 1.1093 1.1041 1.1057 1.1028 1.1065 1.1057 1.1065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A92 2 2 2 3 3 4 1 1 7 7 7 8 8 20 6 6 6 9 9 22 6 6 6 10 10 24 7 7 7 11 11 26 8 8 8 12 12 28 9 9 9 13 13 30 10 10 10 14 14 32 11 11 11 15 15 34 12 12 12 16 16 36 2 2 2 13 13 18 14 14 14 17 17 39 16 16 16 19 19 41 15 15 15 43 43 44 17 17 17 46 46 47 1 1 1 1 1 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 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 18 18 19 19 19 19 19 19 3 4 5 4 5 5 15 49 8 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 12 28 29 28 29 29 13 30 31 30 31 31 14 32 33 32 33 33 15 34 35 34 35 35 16 36 37 36 37 37 13 18 38 18 38 38 17 39 40 39 40 40 19 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 99.7149 112.4082 105.2137 103.3522 109.8219 123.7667 115.7258 107.1623 113.3698 109.1798 109.3205 109.2448 109.2458 106.2322 113.2242 109.3197 109.171 109.335 109.2688 106.2867 113.325 109.2982 109.2589 109.3184 109.1773 106.2167 113.1712 109.2143 109.2056 109.2669 109.4651 106.2856 113.3921 109.1727 109.3359 109.2469 109.241 106.2006 112.4473 109.4384 109.3522 109.171 109.507 106.7621 113.3612 109.2434 109.2838 109.2101 109.2999 106.1922 114.5348 110.2403 109.851 108.5882 106.6642 106.6132 113.4168 109.201 109.31 109.2459 109.2245 106.1887 103.0029 109.8506 107.8923 114.3901 109.9499 111.2753 113.3529 109.3433 109.3167 109.2024 109.1855 106.1901 113.0452 109.1568 109.1322 109.5125 109.5534 106.2103 110.4989 109.7349 111.1683 108.3799 108.9748 108.0053 111.0003 111.5514 110.9682 107.7809 107.5783 107.7894 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 5 2 4 5 1 1 1 8 8 8 20 20 20 21 21 21 7 7 7 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 9 9 9 30 30 30 31 31 31 10 10 10 32 32 32 33 33 33 11 11 11 34 34 34 35 35 35 12 12 12 36 36 36 37 37 37 2 2 2 13 13 13 38 38 38 14 14 14 39 39 39 40 40 40 16 16 16 41 41 41 42 42 1 1 1 1 1 1 2 2 2 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 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 2 2 2 3 3 3 15 15 15 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 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 18 18 18 18 18 18 18 18 18 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 15 15 15 49 49 49 13 18 38 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 10 24 25 11 26 27 11 26 27 11 26 27 12 28 29 12 28 29 12 28 29 13 30 31 13 30 31 13 30 31 14 32 33 14 32 33 14 32 33 15 34 35 15 34 35 15 34 35 16 36 37 16 36 37 16 36 37 2 18 38 2 18 38 2 18 38 17 39 40 17 39 40 17 39 40 43 44 45 43 44 45 43 44 45 19 41 42 19 41 42 19 41 42 46 47 48 46 47 48 46 47 -74.8282 34.0782 171.4007 -76.7523 167.2632 33.4121 152.7001 -85.0269 36.435 178.9493 56.7937 -59.088 -59.0135 178.831 62.9492 56.8083 -65.3473 178.771 177.6545 -60.1579 55.677 55.6535 177.8411 -66.324 -60.1629 62.0246 177.8596 178.7208 56.7652 -59.0757 -59.1321 178.9122 63.0713 56.8128 -65.1429 179.0162 178.8229 -59.1272 56.6614 56.6466 178.6965 -65.5149 -59.1542 62.8958 178.6844 179.7541 -58.74 57.8814 -58.3197 63.1862 179.8076 57.6956 179.2016 -64.1771 178.0183 55.9852 -59.8037 56.0096 -66.0235 178.1876 -59.7675 178.1994 62.4105 -177.8717 59.3238 -57.8762 60.47 -62.3344 -179.5345 -56.087 -178.8915 63.9085 179.228 -58.6859 57.0898 -58.7203 63.3658 179.1415 57.0589 179.145 -65.0793 -67.6382 173.1948 47.1499 56.0544 -63.1126 170.8425 170.6075 51.4405 -74.6043 179.0337 -58.876 56.9847 56.9726 179.0629 -65.0765 -58.7805 63.3098 179.1704 -57.4645 -176.9205 63.6683 57.7714 -61.6847 178.9042 -176.8776 63.6663 -55.7448 179.7143 57.5709 -58.1077 57.5455 -64.5979 179.7236 -58.1636 179.693 64.0145 59.9119 -179.8696 -59.6621 -178.1441 -57.9256 62.2819 -62.0302 58.1884 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 264.21239999999983 AuxInfo=1/0/N:19,18,17,16,14,12,10,8,6,7,9,11,13,15,3,4,5,2,1/E:(16,17)/CRV:16.1,17.1/rA:49SOOO1O1CCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s6;s6;s7;s8;s9;s10;s11;s12;s2s13;s14;s16;s15;s17;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.631068 0.000000 1.631323 2.564277 0.000000 1.451046 2.484803 2.488474 0.000000 1.451135 2.512912 2.494598 2.515291 0.000000 8.069434 6.777787 8.057018 8.144105 9.261269 0.000000 6.580851 5.358899 6.591201 6.622094 7.816037 1.531863 0.000000 8.992446 7.853409 8.777397 8.986752 10.264916 1.529960 2.560240 0.000000 5.774301 4.354673 6.077339 5.941099 6.866985 2.595474 1.532584 3.953142 0.000000 10.433816 9.220598 10.240844 10.462933 11.667420 2.525241 3.908378 1.530246 5.120498 0.000000 4.302265 2.963319 4.741321 4.414560 5.447708 3.951059 2.558725 5.117883 1.530267 6.438799 0.000000 11.443157 10.347912 11.102238 11.416853 12.728656 3.885525 5.086346 2.526462 6.441374 1.529633 7.644325 0.000000 3.914229 2.404411 4.787008 4.184617 4.755130 5.149085 3.927985 6.463518 2.556601 7.674086 1.531258 8.975010 0.000000 12.861061 11.699871 12.554748 12.861707 14.116628 5.051979 6.401526 3.887192 7.647142 2.526739 8.949235 1.530412 10.200734 0.000000 2.645712 1.428801 3.871267 2.912677 3.379506 6.507233 5.154000 7.713438 3.951004 9.016549 2.595626 10.239890 1.533013 11.534457 0.000000 13.924561 12.859418 13.508334 13.878384 15.218725 6.373140 7.611846 5.051934 8.951119 3.886274 10.169721 2.525923 11.492292 1.530328 12.765169 0.000000 15.342900 14.223131 14.960343 15.316440 16.615118 7.607903 8.937878 6.397600 10.203218 5.082846 11.491657 3.905696 12.755906 2.556761 14.080928 1.530046 0.000000 3.261526 2.379295 4.703759 3.683244 3.344544 7.700834 6.456774 9.006090 5.106585 10.226030 3.944170 11.522863 2.553048 12.752753 1.521730 14.042540 15.308317 0.000000 16.438151 15.396853 15.964732 16.380047 17.737476 8.911434 10.163625 7.603596 11.496131 6.404157 12.721354 5.077493 14.040680 3.918900 15.316801 2.551837 1.520936 16.591839 0.000000 8.279438 6.898029 8.232704 8.535695 9.372879 1.096990 2.152904 2.156287 2.808373 2.747942 4.251043 4.160089 5.288155 5.163313 6.701127 6.546112 7.691543 7.788923 9.035870 0.000000 8.502313 7.166209 8.673583 8.482669 9.669721 1.096903 2.153502 2.158918 2.841885 2.744054 4.235459 4.174916 5.267447 5.160335 6.680260 6.546010 7.674365 7.781594 9.036673 1.760813 0.000000 6.591048 5.530295 6.652179 6.392956 7.909818 2.147379 1.097500 2.788499 2.152641 4.195538 2.747079 5.217885 4.168553 6.586137 5.236965 7.700805 9.065050 6.609755 10.232248 3.050645 2.478063 0.000000 6.309467 5.198462 6.062758 6.464444 7.559082 2.152672 1.097489 2.759014 2.149089 4.183232 2.797126 5.177279 4.232225 6.567845 5.291698 7.671870 9.056070 6.653936 10.202235 2.512856 3.054580 1.756560 0.000000 8.999599 7.974714 8.816000 8.820151 10.337356 2.160192 2.792901 1.096678 4.245916 2.162112 5.223782 2.768324 6.625618 4.178364 7.779099 5.172577 6.566089 9.129106 7.682928 3.062886 2.510661 2.572060 3.074827 0.000000 8.795727 7.739017 8.390236 8.879079 10.065461 2.158630 2.796693 1.096705 4.224339 2.162313 5.240179 2.745446 6.643796 4.177961 7.800448 5.171181 6.582680 9.137239 7.680126 2.499408 3.063588 3.135474 2.544553 1.765265 0.000000 6.000532 4.481659 6.231171 6.411552 6.955617 2.855340 2.157704 4.254494 1.096666 5.268673 2.159625 6.634284 2.809234 7.754555 4.228851 9.100832 10.298288 5.215180 11.619366 2.627880 3.219641 3.056735 2.477325 4.785137 4.406675 0.000000 6.373005 4.930477 6.883164 6.422482 7.407313 2.800617 2.153001 4.240703 1.096998 5.225946 2.154601 6.624934 2.759902 7.717322 4.222930 9.080716 10.253825 5.208713 11.599595 3.083077 2.604635 2.517939 3.051360 4.459097 4.753695 1.760943 0.000000 10.590407 9.300283 10.377953 10.763289 11.748486 2.742630 4.182954 2.161970 5.217698 1.096733 6.615494 2.158791 7.752906 2.763511 9.144075 4.187499 5.226673 10.276736 6.597985 2.508234 3.051190 4.714589 4.378776 3.067901 2.519082 5.135324 5.363426 0.000000 10.769089 9.510402 10.728952 10.721363 11.993326 2.763135 4.192399 2.159676 5.255578 1.096835 6.617882 2.161417 7.757807 2.745257 9.142949 4.162884 5.185185 10.290301 6.576297 3.094818 2.526450 4.366679 4.711826 2.497851 3.066493 5.486935 5.130355 1.765216 0.000000 3.835561 2.618133 3.942266 4.137329 5.035193 4.250702 2.799246 5.243275 2.149874 6.633865 1.096585 7.730919 2.163099 9.095484 2.817946 10.241792 11.611361 4.223283 12.780068 4.464696 4.774953 3.082011 2.589714 5.401094 5.133927 2.483229 3.053957 6.766004 6.981772 0.000000 4.396791 3.345876 4.891138 4.144570 5.656356 4.195650 2.766248 5.197358 2.159269 6.573766 1.096909 7.687099 2.151708 9.034191 2.847711 10.187570 11.540182 4.265410 12.725276 4.739804 4.375253 2.499492 3.103346 5.070174 5.393939 3.064050 2.520914 6.922457 6.685060 1.760200 0.000000 11.298159 10.266474 10.808747 11.345741 12.574732 4.174320 5.216156 2.765444 6.612676 2.161210 7.732428 1.096687 9.107843 2.161587 10.310515 2.763610 4.199595 11.627623 5.194127 4.338851 4.707482 5.425735 5.073830 3.118653 2.529509 6.728008 6.965072 2.498320 3.067258 7.663367 7.832422 0.000000 11.439154 10.433791 11.117269 11.277647 12.778526 4.174247 5.202852 2.742730 6.625968 2.159109 7.713352 1.096915 9.093968 2.160316 10.288515 2.743231 4.171590 11.621111 5.185518 4.694432 4.377580 5.101360 5.339425 2.529635 3.049362 6.986654 6.774406 3.063971 2.514798 7.830810 7.599727 1.765102 0.000000 4.284124 2.661001 5.034112 4.863999 4.925222 5.251996 4.187383 6.630019 2.737827 7.745211 2.136723 9.093170 1.098250 10.255242 2.148483 11.588327 12.807284 2.753587 14.121281 5.160025 5.435817 4.678898 4.401277 6.963276 6.749897 2.539206 3.020967 7.667947 7.879496 2.503205 3.042620 9.178357 9.340253 0.000000 4.750964 3.349080 5.770730 4.823290 5.515490 5.253144 4.200829 6.631854 2.792637 7.738245 2.155564 9.095236 1.097165 10.244698 2.156564 11.580299 12.785935 2.789411 14.111794 5.449778 5.140227 4.344412 4.747257 6.742470 6.982098 3.160457 2.545027 7.854319 7.666074 3.063697 2.486367 9.355532 9.182604 1.761010 0.000000 13.009995 11.784413 12.687991 13.128247 14.205669 5.182295 6.592092 4.192440 7.732725 2.767023 9.097847 2.162725 10.281178 1.096523 11.655787 2.160798 2.801574 12.815007 4.201518 5.058538 5.346854 6.946661 6.713638 4.725382 4.389494 7.685029 7.830443 2.550369 3.083816 9.213195 9.311002 2.503191 3.067141 10.218213 10.353082 0.000000 13.118687 11.913965 12.940880 13.056666 14.371227 5.162250 6.564751 4.164196 7.723677 2.747156 9.063652 2.161758 10.248352 1.096657 11.617573 2.158353 2.780304 12.788333 4.215948 5.344496 5.035020 6.682003 6.903156 4.349971 4.700023 7.890688 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3.096125 6.778799 7.040171 0.000000 4.460635 3.407997 3.776478 5.207217 5.573898 4.257553 2.808710 5.282105 2.181002 6.700357 1.109901 7.830089 2.180889 9.221615 2.818979 10.398046 11.770357 4.217214 12.966465 4.788778 4.461343 2.591002 3.117125 5.186261 5.427868 3.095984 2.539742 7.040852 6.847945 1.779223 0.000000 11.366301 10.353749 10.382347 12.625535 11.660263 4.249618 5.263721 2.796751 6.681226 2.179935 7.802529 1.110421 9.181282 2.179564 10.385171 2.818054 4.253246 11.740525 5.281846 4.457503 4.787894 5.419177 5.150520 3.095706 2.577030 6.818430 7.034483 2.547700 3.095271 7.729459 7.912769 0.000000 11.660323 10.631475 10.573838 12.762567 12.180659 4.257785 5.305769 2.827164 6.699882 2.180338 7.849610 1.110260 9.209182 2.180609 10.423558 2.806424 4.256133 11.740227 5.275103 4.785171 4.434701 5.186539 5.508123 2.591275 3.173755 7.043517 6.807088 3.095498 2.523559 7.993242 7.777412 1.775753 0.000000 4.373742 2.559047 4.949290 5.148576 5.131222 5.282145 4.259777 6.695727 2.817253 7.819430 2.188666 9.209077 1.107697 10.377505 2.166413 11.750605 12.945068 2.848238 14.300448 5.166141 5.448965 4.799728 4.451931 7.059738 6.821396 2.589319 3.139792 7.737752 7.928133 2.531139 3.102273 9.301799 9.482608 0.000000 4.910631 3.353824 5.134384 5.299825 6.069813 5.272515 4.243780 6.678053 2.800586 7.819717 2.185169 9.196405 1.109694 10.386248 2.142480 11.745365 12.959611 2.727835 14.301977 5.460148 5.148092 4.440433 4.776700 6.805044 7.021650 3.123962 2.568220 7.950836 7.739775 3.094853 2.543493 9.443290 9.289504 1.778003 0.000000 13.058917 11.807862 12.299418 14.303931 13.350558 5.284736 6.676922 4.246161 7.820914 2.816542 9.186874 2.179391 10.362186 1.110347 11.739078 2.179940 2.803963 12.939450 4.247258 5.145008 5.503983 7.039459 6.770713 4.785032 4.418468 7.721812 7.978245 2.572743 3.166703 9.251066 9.462279 2.528450 3.095464 10.310036 10.483189 0.000000 13.309974 12.043703 12.458773 14.418994 13.802283 5.279969 6.701997 4.260281 7.825500 2.805820 9.217837 2.180884 10.375531 1.110455 11.763355 2.179743 2.817814 12.927739 4.253274 5.417154 5.185385 6.856592 7.040777 4.473293 4.788835 7.907795 7.765316 3.100948 2.592908 9.465130 9.342347 3.095876 2.543062 10.460463 10.332141 1.775810 0.000000 2.833466 2.134578 2.906848 2.984000 4.322190 6.646989 5.228217 7.772584 4.214318 9.165404 2.761429 10.338652 2.185041 11.713264 1.109052 12.913495 14.274324 2.193034 15.485278 6.996681 6.790756 5.121369 5.382076 7.716709 7.856778 4.751737 4.428548 9.411963 9.284684 3.061023 2.530580 10.388114 10.307790 3.085234 2.576728 11.896948 11.818995 0.000000 14.180825 13.165105 13.071466 15.319532 14.619087 6.697671 7.849275 5.299821 9.218075 4.256908 10.412703 2.821319 11.754816 2.181188 12.995400 1.110327 2.179752 14.301519 2.801179 7.036788 6.814194 7.773847 7.987609 5.178869 5.497880 9.463836 9.298263 4.784898 4.440719 10.521160 10.364677 3.158497 2.587805 11.969575 11.819656 3.096293 2.530395 12.894838 0.000000 13.927214 12.933865 12.899218 15.193081 14.175149 6.689713 7.812894 5.273644 9.201449 4.254713 10.370284 2.806170 11.729795 2.180921 12.958504 1.110432 2.179610 14.298579 2.805807 6.820563 7.050360 7.918589 7.733860 5.432948 5.160661 9.298345 9.465707 4.455577 4.793118 10.312754 10.456272 2.583853 3.114722 11.826698 11.939917 2.542338 3.096052 12.949887 1.775792 0.000000 15.767931 14.551257 14.855549 16.915791 16.186978 7.824786 9.217677 6.697275 10.388721 5.279431 11.762037 4.255356 12.946125 2.806984 14.323521 2.178519 1.109464 15.505352 2.181606 7.906046 7.770701 9.338643 9.461141 6.841430 7.041794 10.440993 10.350621 5.429463 5.178256 11.951943 11.868489 4.788123 4.457937 13.010799 12.917339 3.117111 2.585388 14.364284 2.535926 3.093721 0.000000 15.543150 14.346078 14.706231 16.804241 15.790108 7.822220 9.190228 6.679738 10.378244 5.281856 11.728206 4.247683 12.927709 2.810743 14.293908 2.178102 1.109332 15.506939 2.182036 7.719423 7.983178 9.462137 9.251063 7.037750 6.784379 10.296221 10.505807 5.147197 5.488170 11.772348 11.951604 4.431550 4.783803 12.884343 13.031968 2.574510 3.145964 14.416987 3.093444 2.531311 1.774457 0.000000 3.955266 2.726331 5.208492 3.969959 4.849058 7.861708 6.743516 9.260382 5.314710 10.424421 4.306490 11.804185 2.832232 12.994210 2.179439 14.360899 15.568119 1.104053 16.919353 7.806572 7.931198 7.075973 6.913950 9.513009 9.383342 5.230842 5.428917 10.378771 10.475902 4.563192 4.799481 11.899878 12.008380 2.651093 3.042333 12.951461 13.038337 3.107786 14.532281 14.442264 15.604726 15.525727 0.000000 4.471595 3.453732 5.260261 4.120421 5.766407 7.791469 6.654196 9.160183 5.263499 10.350168 4.244870 11.702484 2.851342 12.920315 2.170942 14.262067 15.495093 1.105713 16.824178 7.957450 7.680820 6.740073 7.033510 9.225608 9.430042 5.498294 5.101752 10.476183 10.273221 4.819079 4.370852 11.908138 11.755408 3.249420 2.542505 13.017957 12.866128 2.553839 14.307162 14.431129 15.451455 15.570705 1.792035 0.000000 3.203982 2.786139 4.396349 2.579045 4.420249 8.652025 7.349828 9.930024 6.079732 11.230038 4.775605 12.511928 3.536347 13.810169 2.186934 15.094759 16.391393 1.102784 17.671578 8.787814 8.741896 7.441078 7.479018 10.009729 10.014619 6.273916 6.207883 11.326977 11.307139 4.976710 4.899837 12.571338 12.583521 3.839644 3.753330 13.880360 13.881054 2.523810 15.158825 15.143582 16.452795 16.442757 1.796338 1.786773 0.000000 16.533102 15.550821 15.479950 17.805400 16.745275 9.244252 10.417669 7.858904 11.785486 6.728215 12.982590 5.318339 14.327309 4.287358 15.573297 2.845670 2.198439 16.901338 1.106535 9.331289 9.515189 10.502412 10.354286 7.969911 7.781591 11.854189 11.998271 6.849907 7.086166 12.932985 13.057779 5.205227 5.488641 14.404952 14.504453 4.477243 4.819913 15.560246 3.163924 2.621600 3.108340 2.547902 17.030756 17.010479 17.757076 0.000000 17.612234 16.509656 16.620457 18.836542 17.904095 9.943552 11.249993 8.673388 12.523365 7.362362 13.825591 6.100426 15.089764 4.781473 16.415103 3.540648 2.204750 17.668432 1.105686 9.997649 10.041713 11.354374 11.329242 8.796737 8.787226 12.561916 12.602573 7.450733 7.479319 13.889377 13.920251 6.268429 6.267433 15.143879 15.157199 4.933358 4.943511 16.433567 3.817873 3.822206 2.528849 2.531071 17.769403 17.690572 18.578734 1.787234 0.000000 16.742298 15.738109 15.618918 17.907720 17.118771 9.243456 10.438755 7.870665 11.791689 6.723514 13.010038 5.321369 14.340891 4.282565 15.597333 2.843221 2.198017 16.896691 1.106515 9.484548 9.333723 10.387068 10.540175 7.792458 8.005010 11.978093 11.858824 7.063430 6.844941 13.094296 12.977771 5.510488 5.201673 14.515926 14.397871 4.810136 4.470162 15.507630 2.613953 3.168079 2.548510 3.108348 17.100240 16.897594 17.763132 1.785595 1.787315 0.000000 2.344565 3.057786 1.002059 3.542848 2.824368 7.086413 5.579354 7.709599 5.355826 9.221274 4.021884 10.051723 4.531923 11.538589 3.892821 12.486401 13.949800 5.150035 14.961978 7.412345 7.710321 5.469624 5.051560 7.669199 7.309254 5.805296 6.145003 9.444519 9.726984 3.279889 3.837838 9.729694 10.048861 5.047141 5.443102 11.695523 11.960498 3.541266 12.497891 12.223665 14.304263 14.067174 5.692118 5.915207 5.130738 14.788968 15.984312 15.012222 0.000000 0.9008104 0.0509861 0.0491928 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= 235 235 235 235 235 MxSgAt= 49 MxSgA2= 49. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 77516 LenC2= 10965 LenP2D= 33061. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.12D-03 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 233 233 234 234 234 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1248.11112775474 -1248.34469744906 -0.233569694318 -1248.65273994066 -0.308042491599 -1247.06398659857 1.588753342087 -1248.83411242057 -1.770125821994 -1248.94961114078 -0.115498720210 -1248.98246200091 -0.032850860131 -1248.99377363257 -0.011311631664 -1248.99454198866 -0.000768356088 -1248.99457980504 -0.000037816381 -1248.99458462430 -0.000004819258 -1248.99453445068 0.000050173619 -1248.99453469600 -0.000000245323 -1248.99453459013 0.000000105874 -1248.99453478558 -0.000000195453 -1248.99453479045 -0.000000004869 -1248.99453479089 -0.000000000443 -1248.99453479091 -0.000000000014 -1248.99453479092 -0.000000000015 -1248.99453479 19 1.245869141452e+03 -6.017451218733e+03 1.978747340558e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072462. IVT= 221436 IEndB= 221436 NGot= 939524096 MDV= 381138495 LenX= 381138495 LenY= 381071490 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.12671877e-01 -2.35494181e-01 -8.65625161e-02 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 8 8 8 8 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 0.040266343 0.001729713 0.026695901 0.057974218 -0.002284008 0.056926004 0.046392850 0.053600205 0.041384933 0.009364139 0.013163037 -0.171587701 -0.147851136 -0.030847018 0.070766329 -0.007777978 0.000871591 0.000317582 -0.001593134 0.003011970 -0.001119988 -0.002848520 -0.008930924 0.003238677 0.002624897 -0.002353375 -0.001783485 -0.002039512 0.010647024 -0.003566921 -0.002195368 0.004303962 -0.002064583 0.001840969 -0.010914396 0.003159165 0.003448868 0.005327521 0.012832221 0.002005692 0.009247285 -0.003845539 0.005384089 -0.036390464 -0.021837908 0.003931217 -0.004025199 0.002045779 -0.001866372 -0.000837650 0.000847264 -0.003821706 -0.005592637 0.000016233 0.002959661 0.000821786 -0.000507652 0.001264929 -0.003138825 0.007850127 0.001854981 -0.007421610 -0.003701571 -0.000786180 0.002954726 -0.007959595 -0.000746601 0.007785980 0.003349876 -0.000040624 0.003080032 -0.007437427 -0.000699110 0.007037475 0.003679301 -0.000313342 -0.002652850 0.008063709 0.001353559 -0.008677599 -0.003068758 0.000007421 -0.003062830 0.007279198 0.001148802 -0.006660579 -0.003817635 -0.002622515 0.005882211 0.002689373 0.001403273 0.003164940 -0.008204834 -0.000902845 0.006686882 0.003960688 -0.000209469 0.003103788 -0.007162176 -0.001854327 -0.003677481 0.006722091 -0.003259010 -0.005315923 -0.004731124 0.000322266 -0.003175395 0.007415351 0.000457998 -0.007123667 -0.003926434 -0.000855526 0.005607274 -0.008292135 -0.001019614 0.003303292 -0.007417242 -0.000842364 0.007125606 0.004088576 -0.000023926 -0.007324796 -0.003926638 -0.000678801 -0.004360655 0.007191726 0.001848038 -0.001093680 0.005434139 0.001173828 -0.005556830 -0.003166414 -0.006138281 0.001990208 -0.002842307 0.000225610 0.006442786 0.003899987 0.007668615 -0.001233804 0.000615743 0.000908320 0.003741552 -0.006694512 -0.004844319 0.002021350 -0.001807393 0.171587701 0.023010568 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1249.08032567241 -1249.08026920357 0.000056468840 -1249.08026937657 -0.000000173004 -1249.08026895791 0.000000418659 -1249.08026947419 -0.000000516276 -1249.08026948120 -0.000000007009 -1249.08026948329 -0.000000002087 -1249.08026948358 -0.000000000294 -1249.08026948364 -0.000000000058 -1249.08026948365 -0.000000000015 -1249.08026948 10 1.243619243790e+03 -5.928985676716e+03 1.936252956268e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072462. IVT= 221436 IEndB= 221436 NGot= 939524096 MDV= 381138495 LenX= 381138495 LenY= 381071490 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 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 -88.354562 -18.830954 -18.827885 -18.814739 -18.814500 -9.980601 -9.914447 -9.900454 -9.899573 -9.895975 -9.892055 -9.889250 -9.887421 -9.886266 -9.886045 -9.885111 -9.884364 -9.883808 -9.877958 -7.943330 -5.963097 -5.961736 -5.961163 -1.044173 -0.947487 -0.943414 -0.935708 -0.747049 -0.731032 -0.719267 -0.701912 -0.679669 -0.653053 -0.645467 -0.622494 -0.590000 -0.559493 -0.541900 -0.526089 -0.516487 -0.510531 -0.508680 -0.506686 -0.487073 -0.449428 -0.434192 -0.423703 -0.410671 -0.410419 -0.406581 -0.395528 -0.389647 -0.381826 -0.378669 -0.370898 -0.363600 -0.359956 -0.350213 -0.343461 -0.341700 -0.330338 -0.324450 -0.323684 -0.315273 -0.306224 -0.303723 -0.301319 -0.298016 -0.293388 -0.288933 -0.286601 -0.284990 -0.282725 -0.281600 -0.280273 -0.278207 -0.275740 -0.272891 -0.270259 -0.265861 -0.251883 -0.159920 -0.095640 -0.050830 0.007199 0.025770 0.060970 0.076844 0.082961 0.083918 0.086767 0.091059 0.095533 0.103301 0.107370 0.118424 0.120449 0.128032 0.134720 0.141171 0.143829 0.146184 0.147803 0.149808 0.160925 0.162239 0.168590 0.169489 0.172590 0.175505 0.179947 0.181330 0.184999 0.190486 0.192509 0.195545 0.198105 0.199551 0.207347 0.208064 0.214201 0.220127 0.229698 0.231801 0.237926 0.240939 0.245590 0.251634 0.259522 0.266194 0.271740 0.277727 0.280363 0.296898 0.302199 0.305609 0.308543 0.309348 0.311846 0.315518 0.325321 0.337723 0.344044 0.349082 0.355567 0.364665 0.372263 0.382849 0.384983 0.386125 0.389127 0.412815 0.416883 0.428476 0.430932 0.433391 0.454670 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-0.08516 0.00076 -0.17696 0.01159 0.00870 -0.00643 0.00289 0.00055 0.00204 -0.01330 0.00162 0.00042 -0.00246 0.00795 0.00541 -0.00200 -0.00055 -0.05603 -0.03124 -0.02225 -0.01274 -0.03515 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 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 0.74114 1.22724 0.97868 1.00473 1.19969 0.45302 1.79581 1.79613 1.79570 0.20934 0.20953 0.20821 0.67911 0.68094 0.69292 0.40909 0.43787 0.28281 1.13275 0.85897 0.96955 0.97410 1.15688 1.01299 1.12496 0.45565 0.32299 0.40456 1.13266 0.85915 0.96835 0.95943 1.10187 1.18014 1.05396 0.38891 0.45782 0.44180 1.13290 0.85880 0.98903 1.01545 0.98001 1.18476 1.08731 0.35179 0.46224 0.41594 1.13291 0.85878 0.99089 1.00917 1.22877 1.10314 0.91784 0.48098 0.43061 0.32870 1.17431 0.81421 0.72342 0.61970 0.85866 0.88192 0.91081 0.05091 0.14945 0.20244 1.17431 0.81421 0.72333 0.62056 0.85992 0.88007 0.91163 0.05276 0.14787 0.20402 1.17431 0.81421 0.72342 0.61944 0.86006 0.88148 0.90959 0.05191 0.14961 0.20219 1.17431 0.81421 0.72324 0.62185 0.85726 0.88196 0.91326 0.04697 0.14643 0.19930 1.17431 0.81421 0.72353 0.61898 0.85939 0.88277 0.90886 0.05185 0.15104 0.19991 1.17429 0.81421 0.72338 0.61961 0.85661 0.88385 0.91778 0.04500 0.15229 0.19019 1.17431 0.81421 0.72356 0.61871 0.86004 0.88276 0.90807 0.05087 0.15191 0.19775 1.17430 0.81415 0.72619 0.63279 0.84370 0.88844 0.92814 0.03262 0.14479 0.22147 1.17431 0.81422 0.72387 0.61780 0.85993 0.88357 0.90747 0.05019 0.15007 0.19128 1.17455 0.81396 0.75092 0.56910 0.91010 0.78286 0.82014 0.04765 0.02165 0.09774 1.17432 0.81423 0.72488 0.61182 0.85935 0.88303 0.90677 0.04110 0.14936 0.18857 1.17431 0.81428 0.72448 0.60700 0.85400 0.88530 0.90927 0.05490 0.14495 0.18807 1.17422 0.81430 0.72528 0.69748 0.90006 0.89268 0.93116 0.18162 0.16499 0.21558 1.17427 0.81436 0.72497 0.68416 0.88946 0.89584 0.91320 0.17910 0.19327 0.22788 0.51381 0.29157 0.51390 0.29143 0.51382 0.29052 0.51384 0.29161 0.51391 0.29139 0.51385 0.29271 0.51355 0.28827 0.51374 0.29459 0.51385 0.29301 0.51388 0.29247 0.51311 0.26990 0.51312 0.29305 0.51374 0.29463 0.51382 0.29356 0.51010 0.26362 0.50921 0.28474 0.51365 0.29704 0.51365 0.29676 0.51281 0.24850 0.51356 0.29856 0.51351 0.29896 0.51414 0.29131 0.51418 0.29091 0.50758 0.26435 0.50701 0.27855 0.50644 0.23426 0.51094 0.27928 0.51140 0.27339 0.51096 0.27939 0.47349 0.14203 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 S O O O O 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 1.198022 -0.413401 -0.544093 -0.478228 -0.481792 -0.385821 -0.388679 -0.386231 -0.378790 -0.384824 -0.377224 -0.382191 -0.406606 -0.372714 0.011334 -0.353422 -0.356559 -0.697373 -0.696504 0.194625 0.194671 0.195661 0.194552 0.194698 0.193437 0.198183 0.191669 0.193141 0.193650 0.216991 0.193828 0.191636 0.192627 0.226282 0.206046 0.189311 0.189588 0.238691 0.187886 0.187536 0.194553 0.194912 0.228074 0.214439 0.259301 0.209772 0.215207 0.209650 0.384481 0.00000 1.53417543e+00 -9.01838584e-01 -3.38659783e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8995 -2.2922 -0.8608 4.6045 -170.4765 -124.4919 -133.2714 16.8338 4.5004 0.8852 -27.7299 18.2547 9.4752 16.8338 4.5004 0.8852 386.7345 -22.1320 -35.2635 8.3500 -141.9260 -28.1487 60.7221 -24.5677 -12.4144 6.7479 -29273.0315 -1302.7463 -418.9094 799.8516 188.5427 47.2688 -43.7358 145.7793 -70.4688 -4653.5752 -4624.9595 -317.0440 -30.2004 65.0081 106.9559 0 -1249.0802695 4.543E-9 1.654E-5 -20.6165015,13.5719149,7.0445866,12.5155278,3.3459125,0.6580973 C01 [X(C14H30O4S1)] 1.5341754 -0.9018386 -0.3386598 @ -0.000056326 -0.000010729 -0.000149086 0.000038198 -0.000016031 0.000034468 -0.000015385 -0.000018381 0.000012246 0.000053928 0.000021286 0.000051847 -0.000007585 0.000017565 0.000037115 -0.000002099 0.000003537 0.000001707 0.000007168 -0.000004170 -0.000002126 -0.000004572 0.000009319 0.000000743 -0.000004066 0.000001002 0.000003240 0.000004837 -0.000009386 -0.000002303 0.000002376 -0.000016789 0.000001550 -0.000004463 0.000011347 0.000002856 0.000010038 -0.000002478 0.000005710 0.000003685 -0.000005065 -0.000004126 -0.000026890 -0.000003843 -0.000010198 -0.000003988 0.000009206 0.000001369 0.000002801 0.000000423 -0.000000726 0.000004044 -0.000005092 -0.000001156 -0.000000660 0.000007350 0.000001341 -0.000000326 0.000001581 -0.000000289 0.000001776 -0.000003092 0.000005638 -0.000000229 -0.000003528 -0.000003953 -0.000001280 0.000003564 -0.000001140 -0.000003135 -0.000001282 -0.000001980 0.000004837 -0.000001932 0.000000563 -0.000000300 -0.000000167 -0.000000992 -0.000002135 -0.000001326 0.000005676 0.000000031 0.000001296 0.000002464 -0.000002428 0.000006499 0.000003129 0.000002417 0.000005281 0.000004715 0.000000937 -0.000003550 -0.000006749 0.000001922 -0.000001096 -0.000000293 -0.000001047 0.000000504 -0.000001682 -0.000001850 -0.000000794 -0.000002486 0.000000950 -0.000004261 0.000002167 -0.000000411 0.000004498 0.000003662 -0.000000642 0.000007191 0.000003991 0.000010522 -0.000004197 -0.000003926 -0.000000799 0.000001407 -0.000001547 0.000000184 0.000002799 -0.000001284 0.000002419 0.000007283 0.000003528 -0.000002233 0.000006075 0.000002161 0.000002841 -0.000006899 0.000002647 0.000000636 -0.000001694 -0.000000040 -0.000000199 -0.000008388 0.000003473 -0.000002973 0.000004886 -0.000000764 0.000000580 0.000006162 -0.000000572 -0.000000114 0.000004622 -0.000001394 -0.000010992 -0.000010514 0.000000805 264.21239999999983 AuxInfo=1/0/N:19,18,17,16,14,12,10,8,6,7,9,11,13,15,3,4,5,2,1/E:(16,17)/CRV:16.1,17.1/rA:49SOOO1O1CCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s6;s6;s7;s8;s9;s10;s11;s12;s2s13;s14;s16;s15;s17;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000165499 EM64L-G09RevD.01 11-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C14H30O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 264.21239999999983 0 1 AuxInfo=1/0/N:19,18,17,16,14,12,10,8,6,7,9,11,13,15,3,4,5,2,1/E:(16,17)/CRV:16.1,17.1/rA:49SOOO1O1CCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s6;s6;s7;s8;s9;s10;s11;s12;s2s13;s14;s16;s15;s17;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7297.inp" -scrdir="/scratch/" chk=000165499-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000165499 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 32 16 16 16 16 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 31.9720718 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000248 0.000058 0.072933 0.024585 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.266655e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1500.0331657307 258 588 258 81 81 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 0 264.21239999999983 AuxInfo=1/0/N:19,18,17,16,14,12,10,8,6,7,9,11,13,15,3,4,5,2,1/E:(16,17)/CRV:16.1,17.1/rA:49SOOO1O1CCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s6;s6;s7;s8;s9;s10;s11;s12;s2s13;s14;s16;s15;s17;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.823384 0.000000 1.844475 2.803900 0.000000 1.600929 2.848377 2.707196 0.000000 1.601171 2.724108 2.822899 2.824220 0.000000 8.124349 6.777921 7.481515 9.211496 8.719633 0.000000 6.644972 5.397538 5.942434 7.723923 7.310564 1.545400 0.000000 9.080222 7.916611 8.210169 10.223862 9.595520 1.545279 2.582764 0.000000 5.873424 4.378119 5.533826 6.835632 6.653795 2.580505 1.545158 3.964357 0.000000 10.525210 9.272304 9.728699 11.675166 10.998182 2.582041 3.965180 1.545329 5.162446 0.000000 4.383950 2.989923 4.072382 5.307339 5.306335 3.962534 2.579687 5.162448 1.545363 6.507973 0.000000 11.576650 10.463438 10.622100 12.756420 11.995343 3.965619 5.165745 2.583063 6.510418 1.545311 7.745378 0.000000 4.047244 2.392211 4.325088 4.698382 5.083100 5.147474 3.952743 6.497126 2.567050 7.729246 1.542951 9.063255 0.000000 12.993854 11.802538 12.109537 14.180673 13.383234 5.164653 6.511330 3.965873 7.744929 2.582650 9.074488 1.545382 10.311532 0.000000 2.831356 1.514672 3.415329 3.203442 4.102962 6.511860 5.173946 7.756483 3.962666 9.080354 2.594992 10.339429 1.541907 11.655236 0.000000 14.101393 13.021606 13.098255 15.305078 14.452361 6.512420 7.748989 5.166477 9.077630 3.966367 10.328495 2.583501 11.637035 1.545344 12.922629 0.000000 15.499806 14.351372 14.559903 16.710092 15.830072 7.747518 9.078535 6.512712 10.327700 5.165542 11.648474 3.966715 12.894142 2.582895 14.233232 1.545790 0.000000 3.514526 2.493292 4.539826 3.327613 4.711581 7.725293 6.500023 9.062726 5.145848 10.307161 3.966197 11.634874 2.583548 12.889757 1.531836 14.211561 15.472599 0.000000 16.635560 15.580058 15.600984 17.856107 16.936944 9.074186 10.325934 7.743600 11.646090 6.507876 12.905284 5.160726 14.208266 3.961843 15.499500 2.577254 1.544059 16.784406 0.000000 8.286509 6.835009 7.849472 9.448865 8.738405 1.110234 2.179047 2.179786 2.816083 2.792836 4.247878 4.247124 5.267146 5.260345 6.689835 6.679665 7.802203 7.825797 9.188096 0.000000 8.590493 7.171603 7.986783 9.537673 9.329936 1.110220 2.180860 2.179788 2.801013 2.828125 4.252114 4.258323 5.259520 5.304606 6.678512 6.701885 7.850422 7.771092 9.218333 1.776037 0.000000 6.713750 5.654695 5.763490 7.671472 7.526503 2.180823 1.110182 2.803730 2.180809 4.260271 2.818345 5.280861 4.249305 6.702202 5.300332 7.830388 9.222175 6.664216 10.391274 3.095260 2.545195 0.000000 6.317017 5.210185 5.578175 7.555737 6.777949 2.178865 1.110142 2.819316 2.179922 4.245321 2.799100 5.287677 4.238851 6.678536 5.299839 7.827167 9.193710 6.709173 10.380208 2.524536 3.095130 1.776568 0.000000 9.159838 8.116701 8.115530 10.209018 9.795077 2.180482 2.829792 1.110239 4.259527 2.180787 5.301501 2.802976 6.690611 4.258365 7.855360 5.280523 6.698553 9.190035 7.821985 3.095444 2.521150 2.595369 3.176853 0.000000 8.825487 7.779824 7.922531 10.077375 9.183400 2.180056 2.794190 1.110354 4.246667 2.179042 5.261704 2.820401 6.667911 4.248477 7.828627 5.288944 6.685233 9.205421 7.823376 2.549870 3.095185 3.093345 2.573579 1.775968 0.000000 6.115262 4.481087 6.043220 7.166686 6.702947 2.798865 2.179145 4.249781 1.110047 5.263864 2.180006 6.682763 2.795719 7.803155 4.252979 9.195314 10.363533 5.294320 11.731972 2.577110 3.103342 3.095382 2.541138 4.790337 4.454632 0.000000 6.497967 4.968281 6.185994 7.261737 7.434573 2.816959 2.179247 4.250874 1.110336 5.293861 2.182787 6.691854 2.794007 7.841676 4.231264 9.213823 10.407189 5.218914 11.758206 3.158444 2.580293 2.528071 3.094932 4.433529 4.779974 1.776600 0.000000 10.627794 9.297049 9.988721 11.843990 10.984581 2.818807 4.245149 2.178937 5.283260 1.110293 6.676646 2.179884 7.805305 2.796387 9.199753 4.247853 5.266639 10.377754 6.677627 2.572285 3.175906 4.786215 4.412207 3.095215 2.524236 5.149200 5.493182 0.000000 10.900726 9.569297 10.141837 11.948832 11.495643 2.802108 4.259428 2.181095 5.276172 1.110349 6.695569 2.179850 7.807217 2.825703 9.208366 4.259243 5.299477 10.346498 6.696497 3.090377 2.592507 4.477503 4.785595 2.546587 3.095566 5.420451 5.172574 1.775821 0.000000 3.884735 2.644794 3.548416 5.074756 4.555143 4.249050 2.815587 5.288110 2.179861 6.681374 1.106867 7.829108 2.174288 9.194101 2.846168 10.388366 11.737279 4.301748 12.949357 4.427510 4.784175 3.157177 2.578958 5.503203 5.152493 2.529656 3.096124 6.778798 7.040170 0.000000 4.460635 3.407996 3.776478 5.207217 5.573897 4.257554 2.808710 5.282105 2.181002 6.700357 1.109900 7.830089 2.180889 9.221615 2.818979 10.398046 11.770357 4.217214 12.966465 4.788778 4.461343 2.591002 3.117126 5.186262 5.427869 3.095984 2.539743 7.040852 6.847945 1.779223 0.000000 11.366301 10.353748 10.382347 12.625535 11.660262 4.249617 5.263721 2.796751 6.681225 2.179935 7.802529 1.110421 9.181282 2.179563 10.385171 2.818054 4.253245 11.740525 5.281846 4.457503 4.787894 5.419177 5.150520 3.095705 2.577031 6.818430 7.034483 2.547700 3.095271 7.729459 7.912769 0.000000 11.660323 10.631474 10.573837 12.762567 12.180658 4.257785 5.305769 2.827163 6.699881 2.180338 7.849610 1.110260 9.209182 2.180609 10.423558 2.806424 4.256133 11.740227 5.275104 4.785171 4.434701 5.186538 5.508122 2.591274 3.173755 7.043516 6.807088 3.095498 2.523559 7.993241 7.777412 1.775753 0.000000 4.373743 2.559047 4.949290 5.148577 5.131222 5.282145 4.259776 6.695727 2.817254 7.819429 2.188666 9.209076 1.107697 10.377505 2.166414 11.750605 12.945067 2.848238 14.300448 5.166140 5.448964 4.799728 4.451931 7.059738 6.821396 2.589319 3.139791 7.737751 7.928133 2.531139 3.102273 9.301798 9.482608 0.000000 4.910631 3.353824 5.134385 5.299826 6.069814 5.272515 4.243780 6.678053 2.800587 7.819717 2.185169 9.196405 1.109694 10.386248 2.142480 11.745364 12.959610 2.727836 14.301977 5.460147 5.148092 4.440433 4.776700 6.805044 7.021649 3.123961 2.568219 7.950836 7.739774 3.094853 2.543493 9.443289 9.289503 1.778003 0.000000 13.058917 11.807861 12.299417 14.303931 13.350558 5.284735 6.676922 4.246161 7.820913 2.816541 9.186874 2.179391 10.362185 1.110347 11.739078 2.179940 2.803963 12.939450 4.247258 5.145008 5.503983 7.039459 6.770713 4.785032 4.418468 7.721812 7.978245 2.572743 3.166703 9.251065 9.462279 2.528450 3.095463 10.310036 10.483188 0.000000 13.309974 12.043702 12.458773 14.418994 13.802283 5.279969 6.701997 4.260281 7.825500 2.805820 9.217838 2.180884 10.375531 1.110455 11.763355 2.179742 2.817813 12.927739 4.253274 5.417154 5.185386 6.856592 7.040777 4.473293 4.788835 7.907794 7.765317 3.100948 2.592909 9.465129 9.342348 3.095875 2.543062 10.460463 10.332140 1.775809 0.000000 2.833466 2.134578 2.906849 2.984001 4.322190 6.646990 5.228216 7.772584 4.214318 9.165404 2.761429 10.338652 2.185042 11.713264 1.109052 12.913495 14.274324 2.193035 15.485278 6.996681 6.790756 5.121369 5.382076 7.716710 7.856778 4.751737 4.428547 9.411963 9.284684 3.061024 2.530579 10.388114 10.307790 3.085234 2.576729 11.896948 11.818995 0.000000 14.180825 13.165105 13.071465 15.319533 14.619087 6.697671 7.849275 5.299821 9.218074 4.256908 10.412703 2.821320 11.754816 2.181188 12.995400 1.110327 2.179752 14.301519 2.801179 7.036789 6.814195 7.773847 7.987609 5.178869 5.497881 9.463836 9.298264 4.784899 4.440719 10.521160 10.364678 3.158498 2.587806 11.969575 11.819656 3.096293 2.530395 12.894838 0.000000 13.927214 12.933864 12.899218 15.193082 14.175148 6.689713 7.812895 5.273644 9.201449 4.254713 10.370284 2.806171 11.729795 2.180920 12.958505 1.110432 2.179609 14.298579 2.805807 6.820564 7.050360 7.918589 7.733860 5.432948 5.160661 9.298345 9.465707 4.455577 4.793118 10.312754 10.456272 2.583853 3.114722 11.826697 11.939917 2.542338 3.096052 12.949887 1.775792 0.000000 15.767932 14.551256 14.855549 16.915791 16.186977 7.824785 9.217677 6.697275 10.388721 5.279431 11.762037 4.255357 12.946125 2.806984 14.323522 2.178519 1.109464 15.505352 2.181606 7.906047 7.770701 9.338643 9.461140 6.841430 7.041794 10.440993 10.350621 5.429464 5.178256 11.951943 11.868490 4.788123 4.457938 13.010798 12.917339 3.117110 2.585388 14.364284 2.535926 3.093721 0.000000 15.543150 14.346078 14.706231 16.804241 15.790107 7.822219 9.190229 6.679738 10.378243 5.281855 11.728206 4.247683 12.927709 2.810743 14.293908 2.178102 1.109332 15.506939 2.182036 7.719423 7.983177 9.462137 9.251062 7.037750 6.784379 10.296221 10.505807 5.147197 5.488170 11.772347 11.951604 4.431550 4.783804 12.884343 13.031968 2.574510 3.145963 14.416986 3.093445 2.531311 1.774457 0.000000 3.955266 2.726332 5.208493 3.969959 4.849058 7.861709 6.743515 9.260382 5.314711 10.424421 4.306490 11.804184 2.832232 12.994210 2.179439 14.360899 15.568119 1.104053 16.919354 7.806571 7.931198 7.075974 6.913951 9.513010 9.383342 5.230842 5.428917 10.378771 10.475902 4.563192 4.799481 11.899878 12.008380 2.651093 3.042334 12.951461 13.038337 3.107786 14.532281 14.442264 15.604726 15.525727 0.000000 4.471595 3.453733 5.260262 4.120422 5.766408 7.791469 6.654195 9.160183 5.263500 10.350168 4.244870 11.702484 2.851342 12.920315 2.170942 14.262067 15.495093 1.105713 16.824178 7.957450 7.680820 6.740073 7.033510 9.225608 9.430042 5.498294 5.101752 10.476182 10.273221 4.819079 4.370852 11.908138 11.755407 3.249420 2.542505 13.017957 12.866128 2.553839 14.307162 14.431129 15.451455 15.570705 1.792035 0.000000 3.203982 2.786140 4.396350 2.579046 4.420249 8.652025 7.349827 9.930024 6.079732 11.230037 4.775605 12.511927 3.536347 13.810169 2.186933 15.094759 16.391392 1.102783 17.671577 8.787813 8.741895 7.441078 7.479018 10.009730 10.014618 6.273916 6.207882 11.326976 11.307139 4.976710 4.899836 12.571338 12.583520 3.839644 3.753330 13.880359 13.881054 2.523810 15.158824 15.143581 16.452795 16.442756 1.796337 1.786772 0.000000 16.533102 15.550820 15.479949 17.805400 16.745274 9.244251 10.417669 7.858904 11.785485 6.728215 12.982590 5.318340 14.327308 4.287357 15.573298 2.845670 2.198439 16.901338 1.106535 9.331289 9.515189 10.502412 10.354285 7.969911 7.781591 11.854188 11.998271 6.849907 7.086166 12.932984 13.057779 5.205227 5.488642 14.404952 14.504453 4.477243 4.819913 15.560246 3.163924 2.621600 3.108341 2.547902 17.030756 17.010479 17.757076 0.000000 17.612235 16.509656 16.620457 18.836542 17.904095 9.943552 11.249993 8.673389 12.523365 7.362362 13.825591 6.100427 15.089764 4.781473 16.415104 3.540648 2.204750 17.668433 1.105686 9.997649 10.041713 11.354374 11.329242 8.796737 8.787226 12.561917 12.602574 7.450733 7.479319 13.889377 13.920251 6.268429 6.267434 15.143879 15.157199 4.933358 4.943511 16.433567 3.817873 3.822206 2.528850 2.531072 17.769404 17.690572 18.578734 1.787235 0.000000 16.742298 15.738108 15.618918 17.907720 17.118771 9.243455 10.438755 7.870665 11.791688 6.723513 13.010038 5.321369 14.340891 4.282564 15.597333 2.843221 2.198017 16.896691 1.106515 9.484548 9.333722 10.387068 10.540175 7.792457 8.005010 11.978092 11.858824 7.063430 6.844941 13.094296 12.977771 5.510488 5.201673 14.515925 14.397870 4.810136 4.470161 15.507630 2.613953 3.168079 2.548510 3.108349 17.100240 16.897593 17.763132 1.785596 1.787315 0.000000 2.344565 3.057786 1.002058 3.542848 2.824368 7.086413 5.579353 7.709599 5.355826 9.221274 4.021884 10.051723 4.531923 11.538590 3.892821 12.486401 13.949799 5.150035 14.961978 7.412345 7.710321 5.469625 5.051561 7.669199 7.309254 5.805296 6.145003 9.444519 9.726984 3.279889 3.837837 9.729694 10.048861 5.047141 5.443102 11.695523 11.960498 3.541265 12.497891 12.223665 14.304264 14.067174 5.692117 5.915207 5.130737 14.788968 15.984312 15.012222 0.000000 C14H30O4S 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 0 264.21239999999983 AuxInfo=1/0/N:19,18,17,16,14,12,10,8,6,7,9,11,13,15,3,4,5,2,1/E:(16,17)/CRV:16.1,17.1/rA:49SOOO1O1CCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s6;s6;s7;s8;s9;s10;s11;s12;s2s13;s14;s16;s15;s17;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9008104 0.0509861 0.0491928 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= 15931 NPrTT= 77516 LenC2= 10965 LenP2D= 33061. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.12D-03 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 233 233 234 234 234 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1248.17811472792 -1248.44169669499 -0.263581967067 -1248.22874433815 0.212952356832 -1246.92338732535 1.305357012803 -1246.92329028878 0.000097036575 -1247.57198400212 -0.648693713349 -1248.05938600406 -0.487402001937 -1242.93623370835 5.123152295709 -1248.69389878297 -5.757665074622 -1248.86986464827 -0.175965865293 -1248.77460575814 0.095258890130 -1249.05892270858 -0.284316950439 -1249.06355053726 -0.004627828685 -1249.07812161608 -0.014571078820 -1249.08025736191 -0.002135745829 -1249.08036634859 -0.000108986681 -1249.08036835951 -0.000002010913 -1249.08036863106 -0.000000271552 -1249.08036865217 -0.000000021115 -1249.08036865349 -0.000000001313 -1249.08036865360 -0.000000000118 -1249.08036865364 -0.000000000034 -1249.08036865 22 1.243618846004e+03 -5.928984875797e+03 1.936252495409e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=567072898. IVT= 221872 IEndB= 221872 NGot= 939524096 MDV= 381138059 LenX= 381138059 LenY= 381071054 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= 33411 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= 939523344 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=566865411. 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= 33411 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= 1.43D-14 1.00D-09 XBig12= 2.78D+02 5.51D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.43D-14 1.00D-09 XBig12= 3.46D+02 4.92D+00. 147 vectors produced by pass 2 Test12= 1.43D-14 1.00D-09 XBig12= 9.68D-01 1.73D-01. 145 vectors produced by pass 3 Test12= 1.43D-14 1.00D-09 XBig12= 8.90D-04 5.43D-03. 61 vectors produced by pass 4 Test12= 1.43D-14 1.00D-09 XBig12= 7.66D-08 2.49D-05. 7 vectors produced by pass 5 Test12= 1.43D-14 1.00D-09 XBig12= 4.39D-12 1.94D-07. 3 vectors produced by pass 6 Test12= 1.43D-14 1.00D-09 XBig12= 1.16D-15 5.28D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 657 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 198.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 249.908 -1.220 187.302 0.111 -2.617 158.575 348.170 -12.023 344.248 -8.870 -20.876 344.418 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3221.300S 2017-09-11T03:11:45.000+02:00 -88.35457 -18.83096 -18.82790 -18.81475 -18.81451 -9.98060 -9.91445 -9.90046 -9.89957 -9.89598 -9.89206 -9.88925 -9.88743 -9.88627 -9.88605 -9.88511 -9.88436 -9.88381 -9.87796 -7.94334 -5.96310 -5.96174 -5.96117 -1.04418 -0.94749 -0.94342 -0.93571 -0.74705 -0.73104 -0.71927 -0.70191 -0.67967 -0.65306 -0.64547 -0.62250 -0.59000 -0.55949 -0.54190 -0.52609 -0.51649 -0.51053 -0.50868 -0.50669 -0.48708 -0.44943 -0.43420 -0.42371 -0.41067 -0.41042 -0.40658 -0.39553 -0.38965 -0.38183 -0.37867 -0.37090 -0.36360 -0.35996 -0.35021 -0.34346 -0.34170 -0.33034 -0.32445 -0.32369 -0.31527 -0.30623 -0.30373 -0.30133 -0.29802 -0.29339 -0.28894 -0.28660 -0.28499 -0.28273 -0.28160 -0.28028 -0.27821 -0.27574 -0.27289 -0.27026 -0.26586 -0.25189 -0.15992 -0.09564 -0.05083 0.00719 0.02577 0.06097 0.07684 0.08296 0.08392 0.08677 0.09106 0.09554 0.10330 0.10737 0.11843 0.12045 0.12803 0.13472 0.14118 0.14383 0.14619 0.14781 0.14982 0.16093 0.16224 0.16859 0.16949 0.17259 0.17551 0.17995 0.18133 0.18500 0.19048 0.19251 0.19554 0.19810 0.19955 0.20735 0.20806 0.21420 0.22013 0.22970 0.23180 0.23793 0.24094 0.24559 0.25164 0.25952 0.26619 0.27174 0.27773 0.28036 0.29689 0.30219 0.30560 0.30854 0.30935 0.31185 0.31552 0.32532 0.33772 0.34404 0.34908 0.35556 0.36466 0.37226 0.38284 0.38498 0.38612 0.38912 0.41281 0.41688 0.42848 0.43092 0.43338 0.45467 0.46012 0.47130 0.47637 0.48052 0.48910 0.49985 0.50274 0.50929 0.51891 0.52311 0.53015 0.54144 0.54919 0.55553 0.57499 0.58676 0.60225 0.61706 0.62324 0.63469 0.67160 0.70166 0.72079 0.73631 0.75754 0.77633 0.78694 0.81407 0.83282 0.84395 0.86095 0.87201 0.87769 0.90155 0.92307 0.94155 0.94810 0.95622 0.96500 0.96710 0.97902 0.99108 0.99244 0.99945 1.00780 1.02117 1.02306 1.03722 1.05429 1.07381 1.08454 1.09478 1.10722 1.11263 1.12084 1.12442 1.14691 1.14948 1.16331 1.17114 1.17427 1.17651 1.17833 1.18507 1.20032 1.20798 1.22613 1.23841 1.28792 1.30546 1.34481 1.37143 1.40161 1.44189 1.47826 1.50962 1.57016 1.69984 4.96446 4.99355 5.03609 7.13224 22.45822 22.50429 22.54341 22.56913 22.59127 22.61291 22.62552 22.63444 22.65292 22.66844 22.67961 22.68581 22.69135 22.69364 41.32764 41.37430 41.39149 41.48888 191.33208 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 S O O O O 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 1.197926 -0.413331 -0.544102 -0.478207 -0.481769 -0.385805 -0.388701 -0.386252 -0.378758 -0.384832 -0.377225 -0.382169 -0.406707 -0.372720 0.011339 -0.353393 -0.356594 -0.697400 -0.696457 0.194619 0.194670 0.195659 0.194559 0.194707 0.193439 0.198167 0.191665 0.193145 0.193644 0.217004 0.193838 0.191624 0.192633 0.226310 0.206082 0.189318 0.189577 0.238681 0.187890 0.187521 0.194551 0.194921 0.228081 0.214449 0.259320 0.209759 0.215197 0.209641 0.384486 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 S O O O O C C C C C C C C C C C C C C 1.197926 -0.413331 -0.159615 -0.478207 -0.481769 0.003484 0.001517 0.001894 0.011074 0.001957 0.033616 0.002088 0.025685 0.006174 0.250020 0.022018 0.032878 0.004451 -0.061860 0.00000 -1.54411988e+00 9.18862302e-01 -2.30998555e-01 2.49908322e+02 -1.22004860e+00 1.87302499e+02 1.10508572e-01 -2.61696242e+00 1.58574533e+02 -3.0488 -0.0017 -0.0008 0.0008 2.2224 9.0740 15.5711 18.9699 23.8388 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 15.2115 18.9258 23.5338 26.9584 34.5686 45.3972 50.0784 72.3909 73.3966 87.6102 100.8058 118.6194 123.0816 134.0474 137.5176 147.2337 150.8488 156.0509 168.8108 189.7713 214.1545 224.6136 237.4503 248.9548 263.0715 286.4318 304.2355 319.9431 337.7411 361.3437 401.9660 411.6671 455.8412 467.4473 501.3250 507.3894 537.5992 595.7754 717.5469 719.1013 721.6367 727.7124 740.7337 761.0463 789.8802 829.2069 862.6315 877.6512 888.0488 895.6946 928.1747 969.1421 971.2606 977.2005 987.7267 1001.4315 1011.5700 1025.8542 1033.3763 1053.4718 1059.1684 1073.8586 1079.5560 1081.7914 1082.1550 1094.7487 1101.6177 1119.5141 1127.9077 1159.4720 1181.6938 1202.5843 1203.3236 1228.4176 1229.9856 1252.6420 1254.0392 1272.8369 1276.3109 1278.3210 1283.2878 1287.5904 1290.5306 1295.2839 1296.4961 1298.9630 1317.2621 1322.5186 1334.9663 1348.7816 1354.0941 1355.4301 1357.5968 1358.4456 1388.4864 1392.8183 1441.3837 1458.9914 1459.1481 1461.6885 1462.7317 1464.9130 1465.0706 1468.3100 1473.0343 1476.2280 1478.0971 1481.7503 1482.7920 1486.6460 1489.0111 2948.1435 2948.4053 2949.6676 2950.5650 2951.5204 2954.3642 2958.7587 2963.3518 2967.5854 2968.3002 2971.5871 2974.9576 2981.1342 2983.7633 2987.8475 2991.6178 2993.8517 2995.7903 3001.6561 3011.2427 3020.5962 3027.3586 3034.4728 3041.4987 3052.7897 3067.9366 3070.3036 3087.7383 3106.0052 3475.0294 4.6729 6.0184 4.6378 1.9139 4.4146 3.2177 1.6632 3.3985 3.6907 1.6480 3.2667 1.7859 2.8720 5.7730 2.4620 1.9376 2.7860 2.3762 2.2872 2.6230 1.2452 1.1349 4.3011 3.0260 2.4865 3.0101 4.1347 6.4701 6.9414 3.6194 3.7179 4.0014 3.0991 3.7329 3.0562 3.1976 9.4254 6.4401 1.2625 1.0946 1.1304 1.2086 1.3454 1.3977 1.3244 1.2794 10.4972 1.2631 1.9087 2.1888 1.2540 2.6784 1.4819 4.5515 3.4402 1.5139 2.8697 2.1141 1.3975 2.9149 2.4726 2.6191 2.0445 2.2635 2.1580 1.5506 1.9476 2.0327 2.9888 2.0026 1.8721 1.3405 1.5390 1.4107 1.3333 1.3180 1.3092 1.2244 1.2510 1.0520 1.0671 1.1377 1.0855 1.1136 1.1235 1.2851 1.3597 1.1707 1.4218 1.5068 1.7260 1.6231 1.6425 1.6349 1.2182 1.2195 1.0773 1.0740 1.0740 1.0692 1.0711 1.0674 1.0555 1.0816 1.0834 1.0429 1.0861 1.0460 1.0909 1.0931 1.0953 1.0587 1.0587 1.0589 1.0591 1.0594 1.0595 1.0593 1.0589 1.0593 1.0608 1.0364 1.0613 1.0961 1.0968 1.0980 1.0372 1.0994 1.0862 1.1016 1.1027 1.1021 1.1022 1.1043 1.1044 1.1033 1.1006 1.0993 1.0981 1.1009 1.0662 0.0006 0.0013 0.0015 0.0008 0.0031 0.0039 0.0025 0.0105 0.0117 0.0075 0.0196 0.0148 0.0256 0.0611 0.0274 0.0247 0.0374 0.0341 0.0384 0.0557 0.0336 0.0337 0.1429 0.1105 0.1014 0.1455 0.2255 0.3902 0.4665 0.2784 0.3539 0.3995 0.3794 0.4806 0.4526 0.4850 1.6050 1.3468 0.3830 0.3335 0.3468 0.3771 0.4349 0.4770 0.4868 0.5183 4.6023 0.5732 0.8869 1.0346 0.6365 1.4822 0.8237 2.5608 1.9775 0.8945 1.7301 1.3109 0.8793 1.9060 1.6343 1.7795 1.4038 1.5607 1.4890 1.0949 1.3925 1.5010 2.2403 1.5863 1.5402 1.1422 1.3130 1.2542 1.1885 1.2185 1.2131 1.1687 1.2007 1.0129 1.0354 1.1113 1.0652 1.1008 1.1127 1.2776 1.3901 1.2065 1.4929 1.6151 1.8646 1.7569 1.7836 1.7775 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