Gaussian 09 GINC-KIMIK2026 CBGUSER 000086423 EM64L-G09RevD.01 17-Jun-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 315.1946031999998 0 1 AuxInfo=1/0/N:20,21,22,23,18,14,10,13,24,16,17,11,12,19,9,15,1,8,7,5,6,3,4,2/E:(1,2,3,4)(10,11)/CRV:5.3,6.3,9.3,14.3,16.3,18.2,19.2,23.1/rA:49FOOO1NNN2N2CCCCCC3C3CCC3C3CCCCC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2s5;s9;s1s10;s2s11;s3s12;s5;s4s5s7;s6;s6;s14;s7s8s18;s16;s16;s17;s17;s6s8;s9;s10;s10;s11;s12;s13;s13;s14;s16;s17;s18;s3;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30523.inp" -scrdir="/scratch/" chk=000086423.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 000086423 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 19 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R49 R50 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 16 16 16 17 17 17 18 18 20 20 20 21 21 21 22 22 22 23 23 23 24 11 9 12 13 36 15 9 14 15 16 17 24 15 19 19 24 10 25 11 26 27 12 28 13 29 30 31 18 32 20 21 33 22 23 34 19 35 37 38 39 40 41 42 43 44 45 46 47 48 49 1.3635 1.4348 1.4409 1.417 0.9724 1.2323 1.4332 1.3916 1.4236 1.4563 1.4561 1.3837 1.3863 1.2915 1.3672 1.2928 1.5178 1.0965 1.5059 1.0963 1.0939 1.5178 1.0926 1.5221 1.0952 1.0934 1.0947 1.3333 1.0811 1.5228 1.5233 1.0966 1.5229 1.5232 1.0965 1.4712 1.0808 1.0946 1.0957 1.0958 1.095 1.0957 1.0947 1.0959 1.0938 1.0951 1.0964 1.0956 1.093 1.1035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 13 9 9 14 16 16 17 15 19 2 2 2 5 5 10 9 9 9 11 11 26 1 1 1 10 10 12 2 2 2 11 11 13 3 3 3 12 12 30 5 5 18 4 4 5 6 6 6 20 20 21 6 6 6 22 22 23 14 14 19 7 7 8 16 16 16 37 37 38 16 16 16 40 40 41 17 17 17 43 43 44 17 17 17 46 46 47 6 6 8 2 3 5 5 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 12 36 14 15 15 17 24 24 19 24 5 10 25 10 25 25 11 26 27 26 27 27 10 12 28 12 28 28 11 13 29 13 29 29 12 30 31 30 31 31 18 32 32 5 7 7 20 21 33 21 33 33 22 23 34 23 34 34 19 35 35 8 18 18 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 8 49 49 108.9902 107.1463 120.3198 120.3197 119.3606 116.6719 121.1979 121.1005 118.9921 116.1305 109.419 106.9603 107.0696 112.8733 110.1392 110.1644 101.6349 111.5109 111.8068 110.0502 113.478 108.3019 108.1064 108.1711 107.8325 103.2526 114.4372 114.7199 106.1288 107.9196 107.2126 113.0517 111.7859 110.4054 108.6922 108.2213 108.4056 112.2592 110.4808 108.6843 123.1084 117.876 119.0148 120.9091 120.3031 118.7878 109.2451 109.508 111.0232 111.3675 107.4716 108.2152 109.2409 109.5013 110.8526 111.3721 108.3607 107.5044 114.118 123.8906 121.9913 119.6373 125.6331 114.7296 112.9802 110.2623 110.8767 107.1102 107.7011 107.6898 111.1374 110.2159 112.9156 107.5254 107.6579 107.1545 110.0366 113.38 111.149 106.954 107.4346 107.6227 109.6592 111.2339 113.7823 107.4547 106.2037 108.204 128.018 112.6556 119.3139 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D127 12 12 12 9 9 9 36 36 36 14 14 14 15 15 15 9 9 15 15 9 9 14 14 17 17 17 24 24 24 16 16 16 24 24 24 16 16 17 17 19 19 15 15 24 24 19 19 2 2 2 5 5 5 25 25 25 9 9 9 26 26 26 27 27 27 1 1 1 10 10 10 28 28 28 2 2 2 11 11 11 29 29 29 5 5 32 32 6 6 6 21 21 21 33 33 33 6 6 6 20 20 20 33 33 33 6 6 6 23 23 23 34 34 34 6 6 6 22 22 22 34 34 34 14 14 35 35 2 2 2 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 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 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 9 9 9 12 12 12 13 13 13 9 9 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 24 24 24 24 15 15 19 19 19 19 24 24 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 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 19 19 19 19 5 10 25 11 13 29 12 30 31 2 10 25 2 10 25 18 32 18 32 4 7 4 7 20 21 33 20 21 33 22 23 34 22 23 34 8 49 8 49 4 5 8 18 7 18 6 49 11 26 27 11 26 27 11 26 27 1 12 28 1 12 28 1 12 28 2 13 29 2 13 29 2 13 29 3 30 31 3 30 31 3 30 31 19 35 19 35 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48 7 8 7 8 -135.8646 -13.2903 104.7857 -9.7456 111.7141 -129.3524 179.5091 -58.3247 59.385 32.7229 -86.2518 150.1609 -147.2852 93.7401 -29.8472 179.8899 0.2208 -0.1021 -179.7711 0.1145 -179.8852 -179.8935 0.1068 -130.3982 107.3866 -12.0481 61.0869 -61.1284 179.437 -107.4373 130.3487 11.9015 61.0896 -61.1244 -179.5716 -179.9374 -1.2486 12.0556 -169.2556 179.9656 -0.0346 179.9925 -0.0473 -90.0308 90.0048 179.9734 1.3611 30.6777 -86.5415 152.0427 151.0698 33.8507 -87.5651 -85.3568 157.424 36.0082 79.0061 -35.4558 -160.8303 -162.721 82.8171 -42.5574 -41.1885 -155.6505 78.9751 -85.5664 156.3253 31.0053 28.8489 -89.2594 145.4206 154.0406 35.9323 -89.3877 62.476 -57.2042 -178.6961 179.5346 59.8545 -61.6375 -54.404 -174.0841 64.424 0.0246 -179.8877 179.69 -0.2223 -66.0689 174.1162 54.9422 55.0223 -64.7927 176.0334 173.3842 53.5692 -65.6048 -56.9889 -176.094 64.11 -177.9263 62.9685 -56.8274 64.1594 -54.9457 -174.7416 175.2249 -65.0512 56.3411 -63.6922 56.0317 177.424 54.3549 174.0788 -64.5289 -167.4504 -48.7305 73.7821 71.619 -169.6611 -47.1485 -46.9426 71.7773 -165.7101 0.054 -179.9841 179.9682 -0.0699 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 278 294 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= 18915 NPrTT= 95845 LenC2= 15328 LenP2D= 46888. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 1.48D-03 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 278 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00128 0.00247 0.00438 0.00458 0.00460 0.00478 0.00516 0.00686 0.01025 0.01136 0.01208 0.01304 0.01372 0.01445 0.01525 0.01874 0.01928 0.02120 0.02453 0.02528 0.02693 0.02918 0.03205 0.03522 0.04007 0.04352 0.04383 0.04623 0.04838 0.04914 0.05105 0.05240 0.05531 0.05565 0.05590 0.05651 0.05663 0.05667 0.05686 0.05712 0.05774 0.05811 0.05851 0.06115 0.06143 0.06182 0.06427 0.07035 0.07244 0.07724 0.07970 0.08476 0.09131 0.11060 0.12028 0.13371 0.14708 0.15387 0.15648 0.15941 0.15996 0.16000 0.16001 0.16002 0.16002 0.16006 0.16025 0.16031 0.16037 0.16072 0.16118 0.16211 0.16259 0.17060 0.17582 0.18444 0.18533 0.18803 0.19163 0.20662 0.21295 0.22044 0.22665 0.22949 0.24381 0.25074 0.25225 0.25723 0.27947 0.28671 0.29751 0.30070 0.30110 0.30151 0.30252 0.30759 0.30916 0.31166 0.32210 0.33446 0.33988 0.34075 0.34079 0.34113 0.34140 0.34152 0.34160 0.34169 0.34187 0.34196 0.34222 0.34248 0.34277 0.34282 0.34309 0.34326 0.34423 0.34462 0.34490 0.34592 0.34698 0.35202 0.35906 0.36027 0.37444 0.38105 0.38617 0.38806 0.39714 0.42185 0.42312 0.43770 0.45969 0.48343 0.50649 0.52371 0.52923 0.57322 0.64202 0.68687 0.89290 RFO step: Lambda=-3.07864019D-08. 1 2 3 0.00202146 0.00000169 0.00000000 0.00000088 0.00000006 0.00000006 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 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 2.77255 2.75902 2.80354 2.77120 1.87079 2.40097 2.84285 2.60649 2.75745 2.84611 2.84388 2.57185 2.61383 2.56997 2.65650 2.52314 2.94101 2.08161 2.90419 2.08343 2.07675 2.90516 2.08715 2.90595 2.08189 2.09982 2.10058 2.61801 2.06904 2.92304 2.92383 2.08961 2.92324 2.92350 2.09270 2.72280 2.05961 2.08708 2.08824 2.08661 2.08697 2.08836 2.08774 2.08890 2.08139 2.08845 2.08893 2.08828 2.08128 2.08390 1.90703 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2.08960 2.92322 2.92349 2.09270 2.72279 2.05962 2.08710 2.08825 2.08663 2.08698 2.08836 2.08774 2.08891 2.08141 2.08846 2.08895 2.08829 2.08127 2.08389 1.90702 1.91046 2.13404 2.01776 2.12704 2.07532 2.06570 2.14204 2.11747 2.03847 1.91176 1.86844 1.88619 1.96788 1.86968 1.95839 1.82994 1.93186 1.94228 1.94141 1.94357 1.87588 1.91309 1.89540 1.84481 1.82898 1.98970 1.99067 1.81864 1.97083 1.84767 1.94350 1.96114 1.91875 1.86840 1.93762 1.93968 1.93364 1.88733 1.89674 2.09343 2.02811 2.16164 2.05293 2.19158 2.03867 1.95293 1.94558 1.83483 1.95714 1.88152 1.88518 1.95106 1.94724 1.83043 1.95735 1.88515 1.88585 2.05994 2.12468 2.09843 2.11745 2.12869 2.03702 1.94850 1.91690 1.93638 1.87971 1.88837 1.89215 1.93754 1.92116 1.94073 1.89222 1.88849 1.88202 1.91074 1.91867 1.93895 1.90389 1.88961 1.90144 1.91185 1.93919 1.91957 1.88906 1.90307 1.90050 2.15940 2.02476 2.09902 -1.88293 0.25602 2.36893 -0.50379 1.60779 -2.57519 3.06514 -1.10559 1.00773 -0.00914 -2.08771 2.03260 -3.05245 1.15217 -1.01070 -3.08539 0.05352 -0.04819 3.09072 -0.04844 3.09682 -3.09217 0.05309 -2.09649 1.97927 -0.05894 1.06130 -1.14612 3.09886 -2.03253 2.04311 0.00582 1.09211 -1.11543 3.13047 3.13212 -0.01135 0.00738 -3.13609 3.11829 -0.02730 -3.13559 -0.00190 0.00242 -3.13168 3.13728 -0.00236 0.09587 -1.99926 2.19910 2.19944 0.10431 -1.98051 -1.97067 2.21738 0.13256 1.63801 -0.39315 -2.58158 -2.55642 1.69561 -0.49282 -0.46437 -2.49553 1.59923 -1.49649 2.65697 0.49569 0.54684 -1.58288 2.53902 2.73466 0.60493 -1.55635 1.00960 -1.10538 3.10091 3.04861 0.93363 -1.14326 -1.04944 3.11877 1.04187 0.01697 3.14066 -3.12173 0.00196 -1.15949 3.03992 0.94833 1.04164 -1.04214 -3.13373 3.11452 1.03074 -1.06084 -0.95822 -3.05340 1.14529 3.11985 1.02467 -1.05982 1.04913 -1.04605 -3.13055 3.05750 -1.13457 0.97144 -1.02366 1.06746 -3.10973 1.05251 -3.13956 -1.03356 -3.06646 -0.98020 1.12537 1.01263 3.09889 -1.07872 -1.06312 1.02313 3.12871 0.00831 -3.14084 -3.11567 0.01837 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000007 0.007704 0.002021 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.230363e-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 R49 R50 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 16 16 16 17 17 17 18 18 20 20 20 21 21 21 22 22 22 23 23 23 24 11 9 12 13 36 15 9 14 15 16 17 24 15 19 19 24 10 25 11 26 27 12 28 13 29 30 31 18 32 20 21 33 22 23 34 19 35 37 38 39 40 41 42 43 44 45 46 47 48 49 1.4672 1.46 1.4836 1.4665 0.99 1.2705 1.5044 1.3793 1.4592 1.5061 1.5049 1.361 1.3832 1.36 1.4058 1.3352 1.5563 1.1015 1.5368 1.1025 1.099 1.5373 1.1045 1.5378 1.1017 1.1112 1.1116 1.3854 1.0949 1.5468 1.5472 1.1058 1.5469 1.547 1.1074 1.4408 1.0899 1.1044 1.1051 1.1042 1.1044 1.1051 1.1048 1.1054 1.1014 1.1052 1.1054 1.1051 1.1014 1.1028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 13 9 9 14 16 16 17 15 19 2 2 2 5 5 10 9 9 9 11 11 26 1 1 1 10 10 12 2 2 2 11 11 13 3 3 3 12 12 30 5 5 18 4 4 5 6 6 6 20 20 21 6 6 6 22 22 23 14 14 19 7 7 8 16 16 16 37 37 38 16 16 16 40 40 41 17 17 17 43 43 44 17 17 17 46 46 47 6 6 8 2 3 5 5 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 12 36 14 15 15 17 24 24 19 24 5 10 25 10 25 25 11 26 27 26 27 27 10 12 28 12 28 28 11 13 29 13 29 29 12 30 31 30 31 31 18 32 32 5 7 7 20 21 33 21 33 33 22 23 34 23 34 34 19 35 35 8 18 18 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 8 49 49 109.2649 109.4616 122.2647 115.6152 121.8678 118.903 118.3585 122.7313 121.3205 116.7974 109.5289 107.054 108.0674 112.7495 107.1286 112.2152 104.8519 110.6876 111.2819 111.2353 111.3523 107.4833 109.6153 108.6002 105.7001 104.7977 113.9963 114.0517 104.2047 112.9127 105.865 111.3602 112.3615 109.9363 107.0482 111.0218 111.1322 110.7863 108.1436 108.6734 119.9456 116.1933 123.861 117.626 125.5668 116.8068 111.9023 111.463 105.127 112.1364 107.7993 108.0209 111.7957 111.5619 104.8757 112.1475 108.006 108.0555 118.0231 121.7341 120.235 121.3192 121.9686 116.7108 111.6497 109.8236 110.9449 107.6956 108.1974 108.4136 111.0146 110.0778 111.1859 108.4171 108.2026 107.8358 109.4751 109.932 111.0928 109.0861 108.2683 108.9443 109.5409 111.1085 109.9814 108.2366 109.0365 108.8916 123.7281 116.0129 120.259 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D126 12 12 12 9 9 9 36 36 36 14 14 14 15 15 15 9 9 15 15 9 9 14 14 17 17 17 24 24 24 16 16 16 24 24 24 16 16 17 17 19 19 15 15 24 24 19 19 2 2 2 5 5 5 25 25 25 9 9 9 26 26 26 27 27 27 1 1 1 10 10 10 28 28 28 2 2 2 11 11 11 29 29 29 5 5 32 32 6 6 6 21 21 21 33 33 33 6 6 6 20 20 20 33 33 33 6 6 6 23 23 23 34 34 34 6 6 6 22 22 22 34 34 34 14 14 35 2 2 2 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 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 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 9 9 9 12 12 12 13 13 13 9 9 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 24 24 24 24 15 15 19 19 19 19 24 24 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 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 19 19 19 5 10 25 11 13 29 12 30 31 2 10 25 2 10 25 18 32 18 32 4 7 4 7 20 21 33 20 21 33 22 23 34 22 23 34 8 49 8 49 4 5 8 18 7 18 6 49 11 26 27 11 26 27 11 26 27 1 12 28 1 12 28 1 12 28 2 13 29 2 13 29 2 13 29 3 30 31 3 30 31 3 30 31 19 35 19 35 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48 7 8 7 -107.8642 14.6821 135.7503 -28.8569 92.1333 -147.5376 175.71 -63.2587 57.8236 -0.577 -119.665 116.401 -174.9038 66.0083 -57.9258 -176.777 3.0784 -2.8019 177.0535 -2.7446 177.4689 -177.096 3.1175 -120.2601 113.2659 -3.5182 60.6889 -65.785 177.4309 -116.4841 117.0329 0.3033 62.5231 -63.96 179.3105 179.4888 -0.6114 0.4765 -179.6237 178.6084 -1.6241 -179.6495 -0.0971 0.2132 -179.3617 179.8054 -0.0903 5.4625 -114.5827 125.9631 125.9789 5.9338 -113.5204 -112.942 127.0129 7.5587 93.8921 -22.4912 -147.8726 -146.4282 97.1885 -28.1929 -26.5619 -142.9451 91.6735 -85.7774 152.202 28.3682 31.3041 -90.7165 145.4497 156.6507 34.6301 -89.2037 57.8606 -63.3198 177.6827 174.6917 53.5114 -65.4861 -60.1101 178.7095 59.7121 0.962 179.9518 -178.8818 0.108 -66.4937 174.1183 54.2831 59.6134 -59.7745 -179.6097 178.3886 59.0007 -60.8345 -54.9306 -174.9805 65.5859 178.7238 58.6739 -60.7597 60.0793 -59.9706 -179.4042 175.1576 -65.0297 55.6347 -58.6789 61.1339 -178.2018 60.2785 -179.9088 -59.2444 -175.6992 -56.1635 64.4778 58.0104 177.546 -61.8127 -60.9179 58.6178 179.2591 0.5018 -179.9263 -178.5037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 315.1946031999998 AuxInfo=1/0/N:20,21,22,23,18,14,10,13,24,16,17,11,12,19,9,15,1,8,7,5,6,3,4,2/E:(1,2,3,4)(10,11)/CRV:5.3,6.3,9.3,14.3,16.3,18.2,19.2,23.1/rA:49FOOO1NNN2N2CCCCCC3C3CCC3C3CCCCC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2s5;s9;s1s10;s2s11;s3s12;s5;s4s5s7;s6;s6;s14;s7s8s18;s16;s16;s17;s17;s6s8;s9;s10;s10;s11;s12;s13;s13;s14;s16;s17;s18;s3;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.967831 0.000000 4.695387 2.799042 0.000000 4.895286 4.069628 6.678091 0.000000 4.262840 2.340970 4.538414 2.312459 0.000000 10.231616 8.261342 9.278853 6.493730 6.160558 0.000000 6.436327 4.699613 6.713112 2.272533 2.418464 4.334791 0.000000 8.303634 6.127369 7.416858 4.570506 4.066224 2.406178 2.298642 0.000000 2.855437 1.434812 4.041717 2.785909 1.433202 7.560658 3.732984 5.499423 0.000000 2.324509 2.373367 4.327933 3.511586 2.459423 8.008940 4.541312 6.246344 1.517779 0.000000 1.363507 2.365354 3.756200 4.776727 3.603657 9.348948 5.893046 7.522117 2.343815 1.505949 0.000000 2.335322 1.440857 2.388958 5.115686 3.462928 9.242873 5.881240 7.266817 2.340986 2.370579 1.517817 0.000000 3.661974 2.396334 1.417001 6.039717 4.020639 9.063914 6.321057 7.282218 3.322318 3.178692 2.535699 1.522098 0.000000 5.132850 2.713977 4.026467 3.557462 1.391650 5.593626 2.773475 3.569686 2.450413 3.257070 4.208017 3.731392 3.763649 0.000000 5.091585 3.612533 5.951818 1.232338 1.423557 5.618736 1.386276 3.568128 2.478006 3.347736 4.662451 4.755413 5.424172 2.430201 0.000000 10.899890 9.160215 10.080713 7.347964 7.057697 1.456335 5.354319 3.706374 8.390131 8.607973 9.966033 10.003994 9.742644 6.514037 6.540889 0.000000 11.189769 8.981191 9.882968 7.358997 6.986963 1.456145 5.123400 2.950529 8.416295 9.044723 10.327444 10.055522 9.855201 6.329746 6.462077 2.478930 0.000000 6.432927 4.014152 5.037819 4.052830 2.396098 4.374347 2.458959 2.390929 3.691380 4.447886 5.502324 5.045779 4.923204 1.333272 2.820615 5.384775 5.027056 0.000000 6.941876 4.816378 6.336491 3.427906 2.700390 3.594214 1.291549 1.367204 4.133456 4.925773 6.190893 5.964979 6.104709 2.354785 2.307699 4.709857 4.305115 1.471189 0.000000 10.683721 9.298600 10.528661 6.966066 7.079966 2.429398 5.272900 4.202943 8.332955 8.419729 9.854651 10.109760 10.011491 6.814510 6.371642 1.522846 3.606556 5.860397 4.976914 0.000000 10.648146 8.930257 9.491978 7.714175 7.033794 2.433729 5.790372 4.209899 8.277993 8.330201 9.585017 9.602693 9.138161 6.314519 6.801212 1.523311 3.424734 5.262741 4.984004 2.515939 0.000000 11.092617 8.641496 9.162333 7.724883 6.918767 2.429207 5.455787 3.160021 8.312450 9.004281 10.147343 9.678535 9.314813 6.014507 6.679223 3.421013 1.522877 4.683540 4.382143 4.759973 3.790450 0.000000 11.198897 8.994993 10.201614 6.992790 6.962760 2.433404 4.863933 2.991242 8.384615 9.187796 10.487866 10.203642 10.206239 6.510685 6.236541 3.609788 1.523224 5.283811 4.298130 4.316087 4.766800 2.515961 0.000000 8.861605 6.903305 8.066017 5.210484 4.778101 1.383726 3.039861 1.292820 6.177731 6.660326 7.999984 7.899701 7.801338 4.264912 4.273954 2.474532 2.473180 3.105793 2.257774 2.996398 3.002239 2.994587 3.000254 0.000000 2.771426 2.045639 4.829732 2.452510 2.082918 8.099405 3.960149 5.967919 1.096507 2.157167 2.797673 2.938861 4.182066 3.311337 2.602519 8.979571 8.915038 4.439625 4.618541 8.819361 9.016477 8.912135 8.710719 6.722662 0.000000 3.256448 2.867486 4.257371 3.954617 2.584885 7.435215 4.481759 5.878562 2.173856 1.096257 2.145150 2.799020 3.065318 2.982020 3.528246 7.924612 8.528261 4.040161 4.645044 7.796387 7.503868 8.449714 8.841160 6.134359 3.052527 0.000000 2.514905 3.296262 5.410898 3.251707 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11.476141 11.587871 11.486239 8.479944 7.048195 2.184740 4.538444 7.539012 6.160703 1.105052 2.812037 5.790715 5.204451 4.079386 9.444334 9.499095 10.097498 11.915589 12.587995 10.559917 12.359547 9.535717 2.483438 4.302811 7.945318 11.887941 1.784057 0.000000 11.897078 9.813999 10.806788 6.937190 7.525381 2.756865 5.269348 4.382911 8.822531 9.582374 10.960072 10.855714 10.755106 7.523396 6.471893 2.198393 3.616850 6.504820 5.261557 1.104187 3.527960 5.070072 3.815818 3.314665 8.726007 9.156920 9.760384 11.504863 11.792764 9.913058 11.707190 8.513425 2.511967 3.594710 6.788114 10.969241 1.789047 1.791986 0.000000 11.627984 10.002008 10.288763 7.142123 7.648499 2.754754 5.411234 4.429330 8.995477 9.183605 10.407434 10.510916 9.963299 7.628256 6.635072 2.199788 3.513151 6.584761 5.353726 3.528516 1.104377 3.691327 4.990186 3.383517 9.357879 8.334864 9.508995 10.536858 11.580283 8.899493 10.621205 8.620920 2.511946 3.438494 6.848332 10.179686 3.857476 3.817921 4.374190 0.000000 12.233871 10.746981 11.437929 7.387386 8.334233 3.475547 5.961863 5.378605 9.596539 9.787482 11.145115 11.378420 11.036571 8.520188 7.117888 2.188412 4.495895 7.567675 6.194312 2.807356 1.105110 5.138611 5.769822 4.104008 9.776781 9.016476 9.930816 11.349946 12.451420 9.991888 11.744803 9.578196 2.497518 4.238421 7.966531 11.449539 3.170427 2.599556 3.819363 1.792228 0.000000 10.460216 9.009209 9.756309 5.695642 6.609242 2.840781 4.287219 4.061704 7.850795 8.010906 9.359776 9.607856 9.295605 6.864143 5.397911 2.202262 4.159756 6.017985 4.636985 2.840721 1.104785 4.628104 5.364138 2.880295 8.080564 7.235131 8.187297 9.572348 10.685424 8.254968 10.007543 7.929266 3.093653 4.358837 6.539907 9.814518 2.665831 3.190576 3.852700 1.789543 1.785980 0.000000 12.246048 9.822587 9.155668 8.693764 7.916411 3.473110 6.365002 4.043840 9.398745 10.052205 10.905576 10.362582 9.482010 7.110427 7.623142 4.515682 2.180605 5.755702 5.320891 5.803455 5.122034 1.105400 2.798237 4.159622 9.922073 9.377270 10.766991 11.132421 11.238491 8.638052 10.191977 7.735179 4.294052 2.490876 5.238336 8.779117 6.321894 6.579351 5.786005 4.564787 5.989508 5.659968 0.000000 10.454580 8.085102 7.553847 7.003363 6.152928 2.821223 4.704285 2.483650 7.628134 8.255758 9.116919 8.613740 7.781627 5.386073 5.901769 4.168006 2.183518 4.057773 3.626158 5.350185 4.638890 1.101425 2.823284 2.918134 8.188184 7.588771 8.982717 9.360183 9.519749 6.910438 8.523945 6.063666 4.402781 3.080787 3.666950 7.255840 5.562400 6.278265 5.449397 4.204481 5.681443 4.833461 1.797574 0.000000 11.578646 9.467951 9.032089 7.795398 7.377761 2.766989 5.596588 3.631964 8.841632 9.270865 10.224349 9.920881 9.078150 6.828279 6.864789 3.570505 2.201095 5.560508 4.828302 5.042447 3.704073 1.105161 3.529874 3.403491 9.387317 8.475605 9.898378 10.362645 10.892430 8.109326 9.735056 7.600582 3.558944 2.508365 5.349837 8.712129 5.456005 5.740808 5.360873 2.972065 4.601951 4.179687 1.791419 1.795794 0.000000 12.494321 9.793057 9.556122 8.692041 7.929215 3.471619 6.371909 4.048075 9.391953 10.363079 11.310201 10.650591 10.046382 7.111307 7.627739 4.520953 2.181583 5.754572 5.325951 5.230349 5.751862 2.794001 1.105415 4.162981 9.672502 9.908404 10.999468 11.771066 11.447725 9.332555 10.936772 7.727150 4.265617 2.497036 5.222526 9.366914 5.803518 6.074803 4.728837 5.671305 6.544722 6.278959 2.569466 3.155869 3.802312 0.000000 12.046416 9.441666 9.738624 7.812037 7.425322 2.766814 5.630105 3.659914 8.853854 9.859672 10.971650 10.452954 10.083906 6.855298 6.895004 3.575953 2.201341 5.583439 4.860116 3.823076 5.034521 3.529711 1.105069 3.423442 8.956916 9.470737 10.346738 11.525450 11.283554 9.352154 11.050407 7.612881 3.486605 2.505387 5.348543 9.723734 4.367309 4.689895 3.124584 5.299347 5.739842 5.483603 3.801942 3.842903 4.377550 1.790998 0.000000 10.757166 8.056452 8.059856 7.000309 6.175434 2.813320 4.714578 2.496694 7.624817 8.645196 9.615568 8.975708 8.487684 5.396948 5.909395 4.163373 2.184224 4.067429 3.639473 4.692269 5.333243 2.829506 1.101365 2.920149 7.879579 8.255875 9.269352 10.136373 9.781746 7.791618 9.434104 6.064827 4.363723 3.081709 3.659988 7.988745 4.937092 5.719107 4.264155 5.405411 6.267196 5.553928 3.172281 2.639221 3.845196 1.796983 1.795081 0.000000 9.025983 7.141259 8.030026 4.237754 4.729867 2.093968 2.320740 2.117232 6.081862 6.612241 7.954014 7.958547 7.758119 4.862565 3.626215 2.581740 3.487201 3.976787 2.542672 2.798563 2.885068 4.125844 4.132888 1.102751 6.246675 6.033556 6.903973 8.375898 8.978367 6.827453 8.630753 5.936090 3.636558 4.178271 4.558234 8.189799 2.257923 3.741549 3.294935 3.431813 3.799357 2.353221 5.189405 3.930455 4.222282 5.193800 4.243086 3.930774 0.000000 0.5016517 0.0914521 0.0825424 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= 278 278 278 278 278 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 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= 18915 NPrTT= 95845 LenC2= 15148 LenP2D= 46291. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 1.62D-03 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 274 274 274 274 274 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1167.14364346249 -1167.30930484685 -0.165661384356 -1167.45108538230 -0.141780535448 -1164.47832642682 2.972758955475 -1167.31304109104 -2.834714664214 -1167.52036056745 -0.207319476419 -1167.64545735772 -0.125096790270 -1167.67869307651 -0.033235718784 -1167.68339408272 -0.004701006208 -1167.68402251522 -0.000628432507 -1167.68405241840 -0.000029903174 -1167.68420203036 -0.000149611962 -1167.68420149988 0.000000530481 -1167.68420281986 -0.000001319983 -1167.68420296823 -0.000000148367 -1167.68420301406 -0.000000045827 -1167.68420301602 -0.000000001965 -1167.68420301633 -0.000000000309 -1167.68420301632 0.000000000013 -1167.68420301638 -0.000000000067 -1167.68420302 20 1.164259046974e+03 -7.034315439672e+03 2.550069653368e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825478. IVT= 274428 IEndB= 274428 NGot= 939524096 MDV= 49019559 LenX= 49019559 LenY= 48935018 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.22521148e+00 3.02221050e+00 2.97236847e+00 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 9 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.048029396 -0.051273889 -0.022103744 0.003499324 0.008085472 -0.020432659 -0.002302259 0.008612212 -0.029931045 -0.029227049 -0.040886594 0.002319055 0.027704096 0.022477847 -0.006539318 -0.008292661 0.000537740 -0.011064304 -0.011498358 -0.027952706 -0.000454443 0.021147956 0.007729794 -0.014183469 -0.005706198 -0.020281253 -0.005791922 0.006693366 -0.003014275 0.014415919 0.023015397 0.032305664 0.023189486 -0.002870348 0.022772352 0.003782813 -0.008951266 -0.004177875 0.013476198 -0.041805287 0.004326158 0.009600856 0.010610030 0.003920593 -0.005859032 -0.017035114 -0.006730082 0.017772900 -0.011754143 -0.000348470 -0.022494948 0.033413860 -0.021683022 -0.007519716 0.004893084 0.054401033 -0.003515998 0.006821231 -0.009861996 0.008762300 0.005468353 0.009821734 0.012620598 0.005006780 0.015637220 -0.006542649 0.009618435 -0.004816886 -0.016550816 0.028703000 -0.005449469 0.028179898 0.007158849 -0.008328140 -0.001345667 0.004937295 0.002848945 0.002169246 -0.001563827 -0.003825290 0.001581836 -0.001727698 0.005940903 0.007371336 -0.006756881 0.001955089 -0.000026967 0.008961254 -0.009453208 0.010249905 -0.008916286 -0.003118991 0.012201101 -0.011549088 0.001445473 -0.001370795 0.003183203 0.001850704 -0.008292731 0.003081107 -0.001846662 0.008363369 0.002499500 0.004601330 -0.001063529 0.003184973 0.017067887 -0.000154411 -0.006287253 0.000087428 0.000349993 0.003148268 -0.001160043 0.006481542 0.001517143 -0.003679387 -0.003721943 0.000847678 0.005851350 -0.002771783 0.002588910 0.000842167 0.007002484 -0.006043589 -0.002764053 -0.000051790 0.004117503 0.003188716 -0.004976094 -0.005016930 -0.004818505 -0.001173448 0.001288138 0.004773734 0.005677834 0.006413822 0.001473701 -0.004577922 0.000759844 -0.005362573 0.002187990 -0.006680707 0.000683980 0.002855043 0.001731937 -0.002405858 0.001899443 0.054401033 0.014067863 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1167.74759233075 -1167.74760842901 -0.000016098264 -1167.74760841534 0.000000013672 -1167.74760850818 -0.000000092839 -1167.74760854175 -0.000000033574 -1167.74760854728 -0.000000005527 -1167.74760854733 -0.000000000052 -1167.74760854741 -0.000000000080 -1167.74760854744 -0.000000000028 -1167.74760855 9 1.162262082087e+03 -6.973602889658e+03 2.521464637471e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825478. IVT= 274428 IEndB= 274428 NGot= 939524096 MDV= 49019559 LenX= 49019559 LenY= 48935018 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13100 0.86135 1.02226 0.92896 1.22018 1.27508 1.41375 0.41980 0.44447 0.50400 1.13242 0.85929 0.94951 0.91760 1.13005 1.13895 1.13550 0.31805 0.31949 0.36127 1.13237 0.85948 0.94555 0.92296 1.31843 1.08987 1.02444 0.50021 0.31981 0.32683 1.13250 0.85921 0.96963 0.86294 1.27343 1.04506 1.06553 0.40552 0.33840 0.31897 1.15929 0.83090 0.83447 0.70933 0.96763 1.06082 1.03371 0.14470 0.27806 0.20093 1.15924 0.83100 0.82262 0.72485 0.96875 1.07086 1.01915 0.03364 0.27910 0.18827 1.15963 0.83043 0.87326 0.73105 1.01360 0.94627 1.00639 0.14663 0.19194 0.18357 1.15963 0.83037 0.86959 0.76265 0.91135 1.00366 1.04704 -0.03505 0.32870 0.29053 1.17452 0.81399 0.75618 0.54190 0.73966 0.95461 0.81170 0.00959 0.17806 0.05116 1.17426 0.81418 0.73129 0.62354 0.87196 0.92332 0.89071 0.09959 0.26722 0.12520 1.17455 0.81396 0.75811 0.55990 0.75956 0.81342 0.92461 0.05146 0.09003 0.09155 1.17446 0.81395 0.75114 0.54546 0.87546 0.80400 0.87269 0.15733 0.00799 0.07497 1.17440 0.81426 0.74284 0.62751 0.94870 0.90839 0.73361 0.20588 0.15133 0.06746 1.17443 0.81409 0.77137 0.46863 0.98700 0.77283 0.82066 0.04248 0.12919 0.10857 1.17449 0.81429 0.78943 0.22763 0.85708 0.81689 0.82452 0.21514 0.13765 0.12557 1.17442 0.81413 0.73698 0.54648 0.86221 0.87367 0.83036 0.14449 0.04429 0.04085 1.17443 0.81413 0.73903 0.54586 0.89956 0.83824 0.82544 0.11704 0.04235 0.04089 1.17427 0.81413 0.74403 0.53513 0.89743 0.86209 0.89359 0.00354 0.25004 0.20585 1.17448 0.81410 0.78401 0.34221 0.89286 0.79615 0.84422 0.03207 0.14456 0.09243 1.17425 0.81431 0.72611 0.69334 0.92979 0.85068 0.92866 0.21310 0.10998 0.22525 1.17425 0.81431 0.72644 0.69030 0.92688 0.91827 0.86253 0.21077 0.21261 0.12610 1.17424 0.81431 0.72473 0.69928 0.94309 0.85106 0.91813 0.22934 0.12614 0.20983 1.17424 0.81431 0.72464 0.69980 0.95003 0.90855 0.85383 0.24342 0.19225 0.12767 1.17441 0.81424 0.78122 0.41952 0.85627 0.82612 0.88754 -0.04123 0.19843 0.21227 0.51376 0.19407 0.50815 0.24003 0.50486 0.19289 0.51538 0.27558 0.51037 0.20346 0.51481 0.26546 0.51314 0.27495 0.50152 0.17137 0.51922 0.28234 0.52013 0.29532 0.51027 0.23257 0.48783 0.15925 0.50942 0.25782 0.50899 0.27438 0.50957 0.26287 0.50999 0.26544 0.50898 0.27462 0.50935 0.25789 0.50984 0.28312 0.50468 0.22185 0.51096 0.28109 0.50979 0.28373 0.51080 0.27935 0.50475 0.22140 0.50781 0.20088 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 F O O O N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.220860 -0.262122 -0.439955 -0.271196 -0.219858 -0.097505 -0.082777 -0.168465 -0.031378 -0.521265 -0.037152 -0.077440 -0.374376 -0.089237 0.017306 -0.067887 -0.036970 -0.380106 0.082910 -0.665460 -0.662472 -0.690136 -0.688725 -0.128780 0.292173 0.251827 0.302251 0.209036 0.286167 0.219736 0.211903 0.327112 0.198441 0.184548 0.257155 0.352918 0.232759 0.216630 0.227566 0.224570 0.216405 0.232755 0.207046 0.273471 0.207959 0.206482 0.209849 0.273844 0.291305 0.00000 1.89986967e+00 2.40872025e+00 1.33057868e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.8290 6.1224 0.0338 7.7977 -117.8765 -137.5839 -148.5804 -20.2626 1.3233 4.9832 16.8038 -2.9036 -13.9002 -20.2626 1.3233 4.9832 235.8466 -3.2118 -106.2536 -44.0660 69.6759 16.3697 16.6054 6.2993 -60.7890 -21.4573 -13193.0910 -1302.2833 -1611.7721 -521.4338 153.1272 -180.0038 324.8245 -44.4718 369.9185 -2293.5554 -2486.2505 -499.2027 139.6872 24.6482 -48.1279 0 -1167.7476085 4.104E-9 1.268E-5 12.4931843,-2.1587502,-10.3344341,-15.0647155,0.9838111,3.7048959 C01 [X(C16H25F1N4O3)] 1.8998697 2.4087202 0.0133058 @ -0.000005280 -0.000013684 -0.000002790 -0.000034234 0.000005330 0.000019910 0.000011980 -0.000006631 -0.000000058 -0.000004233 0.000013391 -0.000005791 -0.000025375 -0.000025873 0.000010552 0.000023730 0.000029716 0.000003297 -0.000018639 -0.000013949 -0.000002057 -0.000000382 0.000027065 -0.000020501 0.000055883 0.000030980 -0.000040849 -0.000007169 0.000002831 0.000001225 0.000008160 0.000012041 0.000016944 0.000016072 -0.000008810 -0.000028998 -0.000003102 0.000005651 0.000006684 -0.000005948 -0.000004870 0.000009008 -0.000014444 -0.000003321 0.000011435 -0.000018581 0.000000267 -0.000028720 -0.000007144 -0.000029294 -0.000001951 -0.000014451 -0.000003777 0.000008012 0.000039319 0.000011633 -0.000015622 0.000006417 -0.000007724 0.000007198 -0.000001480 -0.000014916 0.000004999 -0.000005557 -0.000006673 -0.000012953 0.000005787 0.000000828 -0.000003224 -0.000016195 -0.000017594 0.000035399 -0.000007195 -0.000008882 0.000004989 0.000005061 -0.000005842 0.000003824 0.000001815 -0.000001850 0.000009083 -0.000007518 -0.000000588 0.000000899 -0.000002328 0.000009395 -0.000003017 0.000005987 -0.000001625 0.000000318 -0.000003692 0.000002546 0.000007865 0.000013812 0.000009163 -0.000002931 0.000000655 0.000007922 0.000009462 0.000001130 0.000002783 0.000004840 0.000004385 0.000002482 -0.000003214 -0.000006685 0.000010830 -0.000002509 -0.000008390 0.000002837 -0.000005727 0.000003169 -0.000003757 -0.000003168 0.000001675 -0.000006737 -0.000007152 0.000000857 0.000001637 0.000000242 0.000001427 -0.000005167 0.000000352 -0.000000531 -0.000003545 0.000005508 0.000007507 -0.000000897 0.000003334 -0.000002055 0.000000093 0.000005903 -0.000000251 0.000002621 0.000007914 0.000000149 0.000001970 -0.000005773 0.000003641 -0.000000824 -0.000002641 -0.000004587 0.000004137 0.000004065 0.000006827 -0.000001316 -0.000003619 315.1946031999998 AuxInfo=1/0/N:20,21,22,23,18,14,10,13,24,16,17,11,12,19,9,15,1,8,7,5,6,3,4,2/E:(1,2,3,4)(10,11)/CRV:5.3,6.3,9.3,14.3,16.3,18.2,19.2,23.1/rA:49FOOO1NNN2N2CCCCCC3C3CCC3C3CCCCC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2s5;s9;s1s10;s2s11;s3s12;s5;s4s5s7;s6;s6;s14;s7s8s18;s16;s16;s17;s17;s6s8;s9;s10;s10;s11;s12;s13;s13;s14;s16;s17;s18;s3;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000086423 EM64L-G09RevD.01 17-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C16H25FN4O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 315.1946031999998 0 1 AuxInfo=1/0/N:20,21,22,23,18,14,10,13,24,16,17,11,12,19,9,15,1,8,7,5,6,3,4,2/E:(1,2,3,4)(10,11)/CRV:5.3,6.3,9.3,14.3,16.3,18.2,19.2,23.1/rA:49FOOO1NNN2N2CCCCCC3C3CCC3C3CCCCC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2s5;s9;s1s10;s2s11;s3s12;s5;s4s5s7;s6;s6;s14;s7s8s18;s16;s16;s17;s17;s6s8;s9;s10;s10;s11;s12;s13;s13;s14;s16;s17;s18;s3;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27387.inp" -scrdir="/scratch/" chk=000086423-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 000086423 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 19 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000303 0.000073 0.068520 0.024679 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.947261e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2122.1285714325 290 676 290 91 91 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 0 315.1946031999998 AuxInfo=1/0/N:20,21,22,23,18,14,10,13,24,16,17,11,12,19,9,15,1,8,7,5,6,3,4,2/E:(1,2,3,4)(10,11)/CRV:5.3,6.3,9.3,14.3,16.3,18.2,19.2,23.1/rA:49FOOO1NNN2N2CCCCCC3C3CCC3C3CCCCC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2s5;s9;s1s10;s2s11;s3s12;s5;s4s5s7;s6;s6;s14;s7s8s18;s16;s16;s17;s17;s6s8;s9;s10;s10;s11;s12;s13;s13;s14;s16;s17;s18;s3;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.053103 0.000000 4.827695 2.876298 0.000000 5.164021 4.150082 6.194585 0.000000 4.625010 2.421403 4.026787 2.337267 0.000000 10.769604 8.601404 8.984872 6.244344 6.287727 0.000000 6.769460 4.839396 6.016898 2.360472 2.421328 4.070285 0.000000 8.715902 6.343449 6.648269 4.769942 4.156523 2.377579 2.411054 0.000000 3.217420 1.460010 3.923793 2.709202 1.504370 7.749775 3.765826 5.657905 0.000000 2.455267 2.426213 4.383804 2.924670 2.548725 8.385567 4.405670 6.441537 1.556315 0.000000 1.467172 2.384063 3.794991 4.449304 3.600528 9.601257 5.719490 7.523486 2.451554 1.536834 0.000000 2.440266 1.483571 2.416086 4.930230 3.347245 9.394371 5.688638 7.142576 2.400400 2.435604 1.537346 0.000000 3.753559 2.518355 1.466457 5.436389 3.601710 8.959240 5.656410 6.703974 3.259629 3.242210 2.539740 1.537764 0.000000 5.437714 2.736814 3.379850 3.603108 1.379296 6.018439 2.812656 3.682670 2.526056 3.627267 4.315971 3.599788 3.430928 0.000000 5.451073 3.756719 5.411122 1.270540 1.459180 5.452258 1.383178 3.683856 2.508060 3.121994 4.503859 4.616865 4.863472 2.481302 0.000000 11.590031 9.650478 10.257156 6.761455 7.260804 1.506094 4.884083 3.724575 8.649589 9.161645 10.479847 10.445345 10.097799 7.205773 6.207765 0.000000 11.614435 9.235331 9.228294 7.422150 7.075699 1.504915 5.117841 2.920195 8.575814 9.302439 10.387292 9.995512 9.404340 6.530421 6.481481 2.593079 0.000000 6.768711 4.120703 4.323896 4.109046 2.393635 4.799653 2.449590 2.423437 3.790518 4.785239 5.586841 4.922858 4.516700 1.385392 2.842133 6.093028 5.184040 0.000000 7.325775 4.987390 5.588712 3.580866 2.752004 3.622128 1.359969 1.405756 4.252571 5.074104 6.167528 5.819396 5.524999 2.423022 2.391309 4.783980 4.323777 1.440847 0.000000 11.594429 9.706786 10.705324 6.549326 7.338329 2.529617 4.967194 4.295276 8.624532 9.219452 10.627824 10.649951 10.520354 7.450649 6.172260 1.546808 3.687778 6.473149 5.118876 0.000000 11.423872 9.809473 10.392283 6.668650 7.403392 2.523394 5.046830 4.315136 8.719514 8.968872 10.287285 10.435567 10.043003 7.503837 6.264012 1.547226 3.625672 6.511630 5.165793 2.567127 0.000000 11.415651 9.089024 8.650678 7.678316 7.059537 2.527143 5.367869 3.125017 8.550914 9.155167 10.089163 9.649704 8.846081 6.378836 6.652816 3.656641 1.546913 5.036412 4.420055 4.967990 4.190492 0.000000 11.689429 9.066444 9.083585 7.681544 7.082017 2.523760 5.381789 3.137855 8.551581 9.502479 10.532999 9.967360 9.457528 6.389400 6.664384 3.657977 1.547048 5.045001 4.433903 4.280140 4.935474 2.567235 0.000000 9.417975 7.277661 7.827049 4.939702 4.939095 1.360963 2.714797 1.335186 6.392848 7.041465 8.270009 8.086218 7.732584 4.756857 4.097898 2.463277 2.516314 3.632569 2.334795 3.043268 3.079644 3.127526 3.134795 0.000000 3.510115 2.083884 4.834116 2.633202 2.110123 7.996672 4.009465 6.022882 1.101539 2.220775 3.166850 3.226209 4.281485 3.184345 2.723630 8.805988 8.898835 4.341133 4.645664 8.585668 8.958782 9.053507 8.787208 6.648398 0.000000 3.351311 3.137788 4.526193 2.780943 2.555483 7.769189 3.969601 5.927204 2.202262 1.102506 2.191979 3.011801 3.316142 3.560434 2.867972 8.513927 8.695811 4.503691 4.641030 8.704126 8.195805 8.458874 9.050410 6.462434 2.991735 0.000000 2.515874 3.218106 5.439707 2.843279 3.247045 8.812150 4.799714 7.030917 2.207128 1.098972 2.190773 3.333506 4.296976 4.486859 3.461552 9.443602 9.850246 5.585937 5.681214 9.361858 9.199822 9.819943 10.080633 7.474952 2.375497 1.775181 0.000000 2.061420 3.358411 4.095431 5.063711 4.328310 9.979705 6.248862 7.968724 3.397030 2.227623 1.104474 2.228752 2.679809 4.966232 5.126073 10.832818 10.749247 6.132814 6.676118 11.094030 10.505271 10.324663 11.017565 8.685857 4.185857 2.436422 2.796374 0.000000 2.521191 2.075650 2.661264 5.888942 4.305923 10.378019 6.696105 8.086435 3.259465 3.355200 2.205872 1.101690 2.175720 4.455097 5.613028 11.462335 10.925393 5.783838 6.776366 11.637377 11.502062 10.574631 10.806216 9.076539 3.881735 4.044373 4.095308 2.796168 0.000000 4.164804 2.823175 2.134077 4.784453 3.057998 8.032203 4.819198 5.854612 3.079989 2.972098 2.751443 2.193679 1.111177 2.933123 4.144056 9.131000 8.525688 3.860116 4.709808 9.614175 9.004080 7.948204 8.706293 6.818878 4.177207 2.703544 4.057542 2.808426 3.103030 0.000000 3.898370 3.453509 2.135757 6.258025 4.613731 9.816219 6.585668 7.620102 4.169465 3.820615 2.807688 2.159838 1.111578 4.505652 5.786260 10.928642 10.245029 5.523959 6.485437 11.417742 10.767249 9.580709 10.378165 8.617363 5.174620 3.831343 4.792741 2.541360 2.488072 1.805894 0.000000 5.168747 2.275363 2.459795 4.441350 2.105807 6.979098 3.905033 4.609307 2.682022 3.804522 4.106293 3.047512 2.832466 1.094888 3.444594 8.224649 7.357121 2.192807 3.449413 8.492634 8.546954 7.106010 7.107589 5.763624 3.399090 3.918330 4.752572 4.775764 3.732185 2.666311 3.927426 0.000000 12.625814 10.599963 11.053923 7.848299 8.237912 2.088122 5.901482 4.463899 9.657032 10.202486 11.488490 11.391950 10.974488 8.075146 7.248855 1.105772 2.535432 6.883032 5.659250 2.158944 2.162222 3.649092 3.608202 3.329719 9.829230 9.544373 10.518504 11.828422 12.396630 10.011504 11.797456 9.055272 0.000000 12.638122 10.311808 10.322474 8.296558 8.112704 2.084900 6.052218 3.974358 9.606760 10.293674 11.414871 11.070351 10.476491 7.619238 7.431541 2.529366 1.107409 6.282224 5.365592 3.666721 3.577762 2.162954 2.163721 3.358987 9.899799 9.658190 10.797558 11.755552 12.012685 9.576008 11.298474 8.460210 2.001803 0.000000 7.537759 4.765310 4.402906 5.198477 3.392767 4.928502 3.425236 2.640361 4.688859 5.704388 6.337371 5.487624 4.890232 2.166927 3.931065 6.347083 4.987034 1.089898 2.201235 6.855626 6.882434 4.694241 4.687766 3.969277 5.262990 5.428270 6.569020 6.839497 6.249064 4.324337 5.851609 2.568764 7.000619 6.092289 0.000000 5.660682 3.807152 0.989977 6.780738 4.612896 8.960464 6.345042 6.680396 4.723672 5.098043 4.541820 3.289258 2.024334 3.807294 5.911508 10.273985 9.078479 4.494427 5.769594 10.855013 10.384824 8.354169 8.979887 7.887632 5.682416 5.065631 6.182437 4.668221 3.554728 2.427631 2.396352 2.982321 11.009436 10.154486 4.393312 0.000000 10.664451 8.908431 10.119795 5.558935 6.548857 2.862314 4.204887 4.060080 7.754720 8.312260 9.759139 9.864076 9.844724 6.821917 5.300167 2.207469 4.231931 5.994468 4.601674 1.104435 2.838522 5.383778 4.761970 2.858713 7.660879 7.838220 8.384733 10.250575 10.851784 8.956586 10.745665 7.887027 3.094751 4.446883 6.531473 10.347913 0.000000 12.408457 10.662214 11.732896 7.293096 8.285898 3.477151 5.903865 5.364698 9.520859 10.033364 11.476141 11.587872 11.486239 8.479944 7.048195 2.184740 4.538444 7.539012 6.160703 1.105051 2.812038 5.790715 5.204451 4.079386 9.444333 9.499096 10.097498 11.915589 12.587995 10.559917 12.359547 9.535717 2.483438 4.302811 7.945319 11.887941 1.784057 0.000000 11.897077 9.813999 10.806788 6.937191 7.525381 2.756865 5.269348 4.382911 8.822531 9.582374 10.960072 10.855714 10.755106 7.523397 6.471893 2.198392 3.616850 6.504821 5.261557 1.104187 3.527960 5.070071 3.815819 3.314665 8.726007 9.156921 9.760384 11.504863 11.792764 9.913058 11.707190 8.513425 2.511967 3.594710 6.788115 10.969241 1.789046 1.791986 0.000000 11.627984 10.002008 10.288763 7.142123 7.648499 2.754754 5.411234 4.429330 8.995476 9.183605 10.407435 10.510916 9.963299 7.628257 6.635072 2.199788 3.513151 6.584762 5.353726 3.528517 1.104377 3.691327 4.990186 3.383517 9.357879 8.334865 9.508995 10.536858 11.580283 8.899493 10.621205 8.620920 2.511947 3.438494 6.848333 10.179685 3.857477 3.817921 4.374190 0.000000 12.233871 10.746981 11.437929 7.387386 8.334232 3.475546 5.961863 5.378605 9.596539 9.787481 11.145115 11.378421 11.036571 8.520188 7.117888 2.188412 4.495895 7.567676 6.194311 2.807355 1.105110 5.138610 5.769822 4.104008 9.776781 9.016477 9.930816 11.349946 12.451419 9.991888 11.744804 9.578196 2.497518 4.238421 7.966531 11.449539 3.170427 2.599556 3.819363 1.792229 0.000000 10.460217 9.009209 9.756309 5.695642 6.609242 2.840781 4.287219 4.061704 7.850795 8.010906 9.359776 9.607857 9.295606 6.864143 5.397911 2.202262 4.159756 6.017986 4.636985 2.840721 1.104786 4.628104 5.364139 2.880295 8.080564 7.235132 8.187297 9.572349 10.685424 8.254968 10.007544 7.929266 3.093653 4.358837 6.539908 9.814518 2.665831 3.190576 3.852700 1.789543 1.785980 0.000000 12.246048 9.822587 9.155668 8.693765 7.916411 3.473111 6.365002 4.043840 9.398745 10.052204 10.905576 10.362582 9.482010 7.110427 7.623142 4.515683 2.180605 5.755703 5.320890 5.803456 5.122035 1.105401 2.798236 4.159622 9.922073 9.377271 10.766991 11.132421 11.238491 8.638052 10.191978 7.735179 4.294053 2.490877 5.238336 8.779117 6.321895 6.579352 5.786006 4.564788 5.989509 5.659968 0.000000 10.454580 8.085102 7.553847 7.003364 6.152928 2.821223 4.704285 2.483651 7.628134 8.255758 9.116919 8.613740 7.781627 5.386073 5.901769 4.168006 2.183518 4.057773 3.626157 5.350186 4.638891 1.101425 2.823284 2.918134 8.188184 7.588772 8.982717 9.360183 9.519749 6.910438 8.523945 6.063666 4.402782 3.080788 3.666950 7.255840 5.562401 6.278266 5.449397 4.204482 5.681444 4.833462 1.797574 0.000000 11.578646 9.467951 9.032090 7.795398 7.377761 2.766988 5.596588 3.631964 8.841632 9.270865 10.224349 9.920882 9.078150 6.828279 6.864789 3.570505 2.201094 5.560509 4.828301 5.042447 3.704072 1.105162 3.529874 3.403491 9.387317 8.475606 9.898378 10.362645 10.892430 8.109326 9.735057 7.600582 3.558944 2.508365 5.349838 8.712129 5.456005 5.740808 5.360872 2.972064 4.601950 4.179687 1.791420 1.795795 0.000000 12.494321 9.793057 9.556122 8.692041 7.929215 3.471620 6.371909 4.048076 9.391953 10.363079 11.310201 10.650591 10.046382 7.111307 7.627739 4.520953 2.181583 5.754572 5.325951 5.230349 5.751862 2.794001 1.105415 4.162980 9.672502 9.908404 10.999468 11.771066 11.447725 9.332555 10.936773 7.727150 4.265617 2.497037 5.222526 9.366914 5.803518 6.074802 4.728837 5.671305 6.544723 6.278959 2.569466 3.155869 3.802312 0.000000 12.046416 9.441666 9.738624 7.812037 7.425322 2.766814 5.630105 3.659914 8.853853 9.859672 10.971650 10.452954 10.083907 6.855298 6.895004 3.575952 2.201341 5.583439 4.860116 3.823076 5.034520 3.529711 1.105070 3.423441 8.956916 9.470737 10.346738 11.525450 11.283553 9.352154 11.050407 7.612881 3.486605 2.505387 5.348544 9.723734 4.367309 4.689895 3.124584 5.299347 5.739841 5.483603 3.801942 3.842903 4.377550 1.790998 0.000000 10.757166 8.056452 8.059856 7.000310 6.175434 2.813321 4.714579 2.496694 7.624817 8.645195 9.615568 8.975709 8.487684 5.396949 5.909395 4.163373 2.184224 4.067429 3.639473 4.692269 5.333243 2.829506 1.101365 2.920149 7.879580 8.255876 9.269352 10.136373 9.781746 7.791618 9.434104 6.064827 4.363723 3.081709 3.659988 7.988744 4.937093 5.719107 4.264155 5.405411 6.267196 5.553929 3.172281 2.639220 3.845196 1.796983 1.795082 0.000000 9.025983 7.141259 8.030026 4.237754 4.729866 2.093968 2.320740 2.117231 6.081862 6.612240 7.954014 7.958548 7.758119 4.862565 3.626215 2.581740 3.487200 3.976787 2.542672 2.798563 2.885069 4.125844 4.132888 1.102751 6.246675 6.033556 6.903973 8.375899 8.978366 6.827453 8.630753 5.936090 3.636558 4.178270 4.558235 8.189798 2.257924 3.741549 3.294935 3.431813 3.799357 2.353222 5.189405 3.930455 4.222282 5.193800 4.243086 3.930774 0.000000 C16H25FN4O3 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 0 315.1946031999998 AuxInfo=1/0/N:20,21,22,23,18,14,10,13,24,16,17,11,12,19,9,15,1,8,7,5,6,3,4,2/E:(1,2,3,4)(10,11)/CRV:5.3,6.3,9.3,14.3,16.3,18.2,19.2,23.1/rA:49FOOO1NNN2N2CCCCCC3C3CCC3C3CCCCC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2s5;s9;s1s10;s2s11;s3s12;s5;s4s5s7;s6;s6;s14;s7s8s18;s16;s16;s17;s17;s6s8;s9;s10;s10;s11;s12;s13;s13;s14;s16;s17;s18;s3;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5016517 0.0914521 0.0825424 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= 18915 NPrTT= 95845 LenC2= 15148 LenP2D= 46291. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 1.62D-03 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 274 274 274 274 274 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1167.24486947719 -1167.30836238449 -0.063492907309 -1167.15884017345 0.149522211046 -1165.40397330245 1.754866870999 -1165.40404047292 -0.000067170471 -1165.40044264450 0.003597828419 -1165.69424092973 -0.293798285226 -1153.06206551175 12.632175417980 -1166.86555556920 -13.803490057456 -1167.56173601413 -0.696180444929 -1167.60481777629 -0.043081762162 -1167.72769545937 -0.122877683072 -1167.74411190950 -0.016416450137 -1167.74718883113 -0.003076921631 -1167.74747851877 -0.000289687635 -1167.74752799003 -0.000049471256 -1167.74754019622 -0.000012206196 -1167.74754105903 -0.000000862811 -1167.74754157301 -0.000000513981 -1167.74754160052 -0.000000027503 -1167.74754160851 -0.000000007996 -1167.74754160906 -0.000000000550 -1167.74754160913 -0.000000000069 -1167.74754160918 -0.000000000050 -1167.74754161 24 1.162262354175e+03 -6.973603240323e+03 2.521464773106e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=902825962. IVT= 274912 IEndB= 274912 NGot= 939524096 MDV= 49019075 LenX= 49019075 LenY= 48934534 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= 42195 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= 939523312 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=902565450. 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= 42195 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= 1.81D-14 1.00D-09 XBig12= 7.56D+02 2.00D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.81D-14 1.00D-09 XBig12= 2.00D+02 3.02D+00. 147 vectors produced by pass 2 Test12= 1.81D-14 1.00D-09 XBig12= 6.52D-01 8.84D-02. 147 vectors produced by pass 3 Test12= 1.81D-14 1.00D-09 XBig12= 2.89D-04 1.47D-03. 96 vectors produced by pass 4 Test12= 1.81D-14 1.00D-09 XBig12= 3.56D-08 1.65D-05. 10 vectors produced by pass 5 Test12= 1.81D-14 1.00D-09 XBig12= 3.24D-12 1.48D-07. 2 vectors produced by pass 6 Test12= 1.81D-14 1.00D-09 XBig12= 8.91D-16 2.41D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 696 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 236.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 346.054 8.441 214.190 8.046 -1.695 148.394 565.019 25.058 407.433 32.936 -10.970 240.447 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5541.800S 2017-06-17T23:29:26.000+02:00 -24.24836 -18.78409 -18.78207 -18.71348 -14.05134 -14.04343 -13.97690 -13.97568 -10.00558 -9.99828 -9.99388 -9.97231 -9.97090 -9.96996 -9.96553 -9.95983 -9.95101 -9.95091 -9.91596 -9.90087 -9.89986 -9.89904 -9.88479 -9.88395 -1.06884 -0.97478 -0.94845 -0.94087 -0.89741 -0.87239 -0.84815 -0.79188 -0.73960 -0.73241 -0.72047 -0.70350 -0.68786 -0.63604 -0.63393 -0.61937 -0.61186 -0.58759 -0.57313 -0.55363 -0.54739 -0.53938 -0.49962 -0.49020 -0.48528 -0.47979 -0.46638 -0.46424 -0.44636 -0.43215 -0.42573 -0.41647 -0.41072 -0.40588 -0.40471 -0.39681 -0.39362 -0.38994 -0.38130 -0.37431 -0.36745 -0.36451 -0.35675 -0.35528 -0.35122 -0.34352 -0.34071 -0.33584 -0.32866 -0.32631 -0.32057 -0.31656 -0.31268 -0.30818 -0.29926 -0.29397 -0.29238 -0.28936 -0.28193 -0.26778 -0.24249 -0.23721 -0.21242 -0.20162 -0.19251 -0.19156 -0.18988 -0.08007 -0.02398 -0.00138 0.00823 0.02448 0.05085 0.06076 0.06401 0.07845 0.08530 0.09096 0.09227 0.09435 0.09944 0.10267 0.10740 0.10958 0.11192 0.11713 0.11866 0.12237 0.12469 0.12873 0.13166 0.14010 0.14340 0.15180 0.15401 0.15487 0.15906 0.16336 0.17317 0.17365 0.17949 0.18340 0.19244 0.19316 0.19782 0.20009 0.20304 0.20901 0.21465 0.21978 0.22227 0.22610 0.23392 0.23774 0.24291 0.24891 0.25498 0.26089 0.27143 0.27172 0.27878 0.28678 0.28968 0.29491 0.29910 0.30575 0.30695 0.31146 0.31779 0.32070 0.32710 0.32945 0.33270 0.34009 0.34409 0.34694 0.35121 0.35759 0.36872 0.37283 0.37332 0.38737 0.38901 0.39535 0.39803 0.40147 0.40665 0.41241 0.41762 0.42193 0.43107 0.43497 0.43970 0.44821 0.45252 0.45920 0.46810 0.49305 0.50152 0.51245 0.52913 0.53750 0.54630 0.55014 0.55585 0.56634 0.57081 0.58248 0.58836 0.60762 0.63290 0.65844 0.66643 0.67859 0.71955 0.72203 0.74493 0.75200 0.77196 0.78021 0.78865 0.80999 0.81833 0.82873 0.83673 0.84737 0.85182 0.85919 0.87253 0.87752 0.90152 0.91173 0.92595 0.93328 0.93744 0.95329 0.97665 0.98068 0.98708 0.98971 1.00227 1.00999 1.01890 1.02818 1.03232 1.03437 1.04282 1.05836 1.06512 1.07800 1.08081 1.09208 1.10797 1.10966 1.11496 1.11641 1.12910 1.13036 1.14218 1.15964 1.16720 1.17994 1.18253 1.21260 1.22075 1.22430 1.25279 1.28198 1.29594 1.31581 1.33356 1.34169 1.40935 1.42629 1.45819 1.53560 1.55171 1.57032 1.65774 1.72607 1.77577 1.97101 22.35484 22.41430 22.44620 22.46860 22.50461 22.50856 22.52437 22.54001 22.54911 22.59825 22.61181 22.61345 22.64110 22.64837 22.65585 22.71231 31.49280 31.51861 31.55658 31.60949 41.46208 41.54149 41.59037 52.99970 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 F O O O N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.220922 -0.262125 -0.439918 -0.271197 -0.220036 -0.097442 -0.083012 -0.168604 -0.031385 -0.521384 -0.036912 -0.077333 -0.374623 -0.089220 0.017380 -0.067730 -0.036844 -0.380039 0.083355 -0.665431 -0.662422 -0.690168 -0.688722 -0.128998 0.292224 0.251820 0.302229 0.208997 0.286141 0.219781 0.211943 0.327134 0.198414 0.184554 0.257083 0.352928 0.232732 0.216620 0.227529 0.224565 0.216370 0.232725 0.207053 0.273434 0.207979 0.206469 0.209846 0.273836 0.291328 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 F O O O N N N N C C C C C C C C C C C C C C C C -0.220922 -0.262125 -0.086989 -0.271197 -0.220036 -0.097442 -0.083012 -0.168604 0.260839 0.032666 0.172084 0.208808 0.057101 0.237913 0.017380 0.130684 0.147711 -0.122956 0.083355 0.011449 0.011238 -0.001703 0.001429 0.162329 0.00000 1.91686886e+00 1.62005936e+00 1.76456039e+00 3.46054063e+02 8.44059793e+00 2.14189684e+02 8.04567316e+00 -1.69478410e+00 1.48394100e+02 -11.3295 -4.4200 -0.0010 -0.0009 -0.0008 4.8004 9.5495 13.2006 22.5142 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 -7.0588 13.0067 22.3917 44.0378 50.7185 55.2124 61.7049 83.6136 93.8055 123.3018 131.6432 158.4111 166.9556 173.2174 191.5301 201.2888 211.4201 218.5764 234.5617 241.1084 251.3125 270.2199 273.6507 277.5294 287.0635 313.5578 323.5282 349.7958 358.0081 379.9538 402.9927 438.7121 445.5964 459.1078 486.2865 502.9169 533.5306 540.4225 560.3473 603.8036 619.6108 693.7323 703.1969 725.4340 737.6441 753.0581 765.9438 786.1333 810.5290 816.4081 838.7926 855.5283 906.3784 916.9914 921.8275 925.6607 933.6726 934.7956 941.4349 945.5201 963.9486 984.7552 989.3629 1016.2852 1028.1676 1037.7304 1045.1466 1056.1919 1072.3746 1075.1064 1109.2284 1123.7448 1130.7420 1144.4099 1147.6824 1156.4045 1174.8763 1182.5780 1196.0016 1198.6622 1223.7092 1230.8332 1234.8733 1242.1981 1264.4092 1277.9123 1299.5529 1305.6292 1310.1640 1314.3258 1323.9181 1340.4703 1344.6308 1347.9764 1363.7210 1367.7421 1383.3246 1384.0756 1399.7048 1404.0685 1418.0608 1432.6815 1440.2694 1453.3097 1461.7191 1469.1420 1469.4297 1471.4808 1477.3651 1482.4648 1485.1167 1486.6868 1500.0809 1569.3817 1583.5467 1627.2275 2940.1724 2984.6301 2985.0896 2986.7983 2988.6817 2992.2262 2998.3768 3016.9153 3044.8240 3045.2272 3059.9454 3069.7461 3076.4738 3081.6866 3082.4020 3088.0804 3090.4838 3091.3986 3094.4012 3109.5853 3115.1053 3131.9174 3151.9618 3205.2783 3572.7914 4.0239 2.7593 5.1441 5.0941 5.6856 4.2680 2.9136 4.6293 3.8158 5.9653 4.2881 5.2947 4.8150 4.2930 3.9732 1.1091 1.1023 2.9983 1.3560 1.0693 3.0714 1.2562 2.9810 2.5493 3.2501 5.0539 4.7612 2.6169 2.8523 5.9510 3.5756 3.3245 4.1854 3.3225 2.8401 3.1713 3.8662 4.1950 8.4349 3.7345 4.9334 4.5335 3.8393 5.7507 3.9040 6.5444 4.0629 3.6749 3.4242 1.5550 3.4981 3.1373 2.3141 1.2052 1.1757 3.6877 2.7222 1.4172 1.4633 5.2124 4.6807 2.0273 1.3294 1.4768 3.3239 2.9019 3.7317 2.9959 1.8541 2.1108 1.7381 1.9282 2.2979 2.4115 3.1149 2.3846 1.3807 2.4982 2.4181 1.1619 1.2313 2.3080 1.6655 1.3614 1.6633 1.3422 1.4993 1.3921 1.4032 1.3678 1.4039 1.3580 1.2593 1.3305 1.5835 1.2063 1.2188 1.2669 1.6997 1.6170 1.4149 2.4246 1.0897 1.0418 1.0449 1.0507 1.0525 1.0773 1.0619 1.0507 1.2911 2.6525 1.0688 5.0290 6.7987 7.4149 1.0547 1.0354 1.0357 1.0413 1.0360 1.1063 1.0795 1.0852 1.0758 1.0884 1.0776 1.0881 1.1000 1.0993 1.1001 1.1009 1.0990 1.0885 1.1002 1.1002 1.0996 1.1000 1.0939 1.0964 1.0667 0.0001 0.0003 0.0015 0.0058 0.0086 0.0077 0.0065 0.0191 0.0198 0.0534 0.0438 0.0783 0.0791 0.0759 0.0859 0.0265 0.0290 0.0844 0.0440 0.0366 0.1143 0.0540 0.1315 0.1157 0.1578 0.2928 0.2936 0.1887 0.2154 0.5062 0.3421 0.3770 0.4896 0.4126 0.3957 0.4726 0.6484 0.7219 1.5604 0.8022 1.1159 1.2855 1.1186 1.7830 1.2516 2.1867 1.4043 1.3381 1.3254 0.6107 1.4501 1.3529 1.1201 0.5971 0.5886 1.8617 1.3982 0.7297 0.7641 2.7456 2.5626 1.1583 0.7667 0.8987 2.0702 1.8412 2.4017 1.9691 1.2563 1.4375 1.2600 1.4347 1.7310 1.8608 2.4174 1.8789 1.1229 2.0584 2.0379 0.9836 1.0864 2.0601 1.4964 1.2377 1.5667 1.2915 1.4918 1.3982 1.4191 1.3921 1.4498 1.4376 1.3414 1.4244 1.7351 1.3296 1.3741 1.4299 1.9619 1.8782 1.6763 2.9321 1.3319 1.2965 1.3154 1.3361 1.3390 1.3744 1.3656 1.3605 1.6777 3.4541 1.4171 7.2978 10.0446 11.5678 5.3719 5.4345 5.4374 5.4730 5.4521 5.8359 5.7180 5.8194 5.8764 5.9466 5.9446 6.0411 6.1342 6.1510 6.1581 6.1852 6.1847 6.1289 6.2069 6.2681 6.2870 6.3570 6.4032 6.6365 8.0221 2.2230 0.2880 1.2475 1.7060 3.3269 3.0352 0.2519 15.0804 1.4182 2.9201 1.7756 2.3367 7.7589 6.7184 7.5320 1.2887 0.6102 13.6520 1.8252 0.1661 11.2948 140.9868 19.5157 2.9971 20.1297 18.6179 1.7661 1.2652 4.6971 1.5558 7.0339 13.9156 1.0515 1.2713 4.5853 25.1584 6.3966 20.7585 7.6304 3.5229 1.0319 11.7097 11.4330 9.1741 2.5832 6.1404 3.3889 1.4349 11.9637 58.5724 30.8236 0.6181 4.5759 0.5534 6.3028 65.4510 41.9338 0.0558 0.1300 48.1417 50.3495 28.4157 7.4546 3.9676 1.7602 105.1333 82.7279 118.1600 20.3392 8.8839 66.7848 26.0258 1.0279 19.1583 8.0050 24.6472 4.0986 142.3573 28.1379 53.1602 19.5943 227.4085 88.2455 10.5626 157.1198 8.4884 143.1582 2.9397 116.3565 8.2625 27.6165 11.6123 14.2665 76.3109 25.4759 25.5867 35.9369 54.9627 114.3973 232.2565 0.7037 158.6643 17.5401 0.7188 2.5097 8.1161 18.3541 7.7413 56.2484 2.3518 67.4226 354.5627 7.2738 985.9004 556.8376 204.9378 43.1186 11.4465 47.4446 27.6064 15.0799 65.7519 31.8508 38.7386 15.2264 26.9757 31.8500 6.6814 16.2643 62.5900 1.5162 23.9383 83.1694 16.7457 33.2828 1.5664 24.5200 3.1710 25.5916 1.0977 7.2266 9 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 -0.02 -0.08 0.00 0.05 0.02 -0.01 -0.02 0.16 0.00 0.02 -0.12 0.00 0.03 -0.01 0.00 0.00 0.03 0.00 0.01 -0.06 0.00 0.01 0.01 0.00 0.04 -0.03 0.00 -0.03 -0.07 0.00 -0.05 -0.03 0.00 -0.01 0.04 -0.01 -0.06 0.09 0.00 0.03 0.06 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