Gaussian 09 GINC-KIMIK2030 CBGUSER 000202448 EM64L-G09RevD.01 7-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 334.26229999999975 0 1 AuxInfo=1/0/N:26,27,24,25,20,22,21,23,18,19,10,12,14,13,15,9,17,16,11,6,7,5,8,4,3,1,2/E:(1,2)(3,4)(5,6,7,8)(12,13,14,15)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,20.3,21.3,22.3,23.3/rA:54OONCC3C3C3C3C3CCC3C3C3C3CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s2s5;s5;;s2s10;s6;s7;s6;s7;s3s10;s8;s9;s17s18;s12;s13;s14;s15;s20s22;s21s23;s3;s3;s9;s10;s10;s11;s11;s12;s13;s14;s15;s1;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13701.inp" -scrdir="/scratch/" chk=000202448.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000202448 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R51 R52 R53 R54 R55 R56 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 9 9 10 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24 25 26 26 26 27 27 27 4 37 8 11 16 26 27 5 6 7 8 9 12 14 13 15 17 18 28 11 16 29 30 31 32 20 33 21 34 22 35 23 36 38 39 19 40 19 41 42 24 43 25 44 24 45 25 46 47 48 49 50 51 52 53 54 1.4449 1.0051 1.3766 1.4647 1.4989 1.4941 1.4938 1.5249 1.5269 1.5289 1.4187 1.3957 1.4018 1.4023 1.403 1.4001 1.3987 1.4021 1.0935 1.5239 1.5392 1.1078 1.1131 1.103 1.1021 1.3976 1.0901 1.3963 1.0921 1.3973 1.0929 1.3987 1.0899 1.1101 1.1213 1.3992 1.0841 1.3944 1.0874 1.0899 1.3986 1.0883 1.3993 1.0881 1.3984 1.0883 1.3979 1.0883 1.088 1.088 1.103 1.1011 1.1013 1.0999 1.1015 1.1021 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A93 A94 A95 4 8 16 16 26 1 1 1 5 5 6 4 4 8 4 4 12 4 4 13 2 2 5 5 5 18 11 11 11 16 16 29 2 2 2 10 10 31 6 6 20 7 7 21 6 6 22 7 7 23 3 3 3 10 10 38 8 8 19 9 9 19 17 17 18 12 12 24 13 13 25 14 14 24 15 15 25 20 20 22 21 21 23 3 3 3 49 49 50 3 3 3 52 52 53 1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 37 11 26 27 27 5 6 7 6 7 7 8 9 9 12 14 14 13 15 15 5 17 17 18 28 28 16 29 30 29 30 30 10 31 32 31 32 32 20 33 33 21 34 34 22 35 35 23 36 36 10 38 39 38 39 39 19 40 40 19 41 41 18 42 42 24 43 43 25 44 44 24 45 45 25 46 46 22 47 47 23 48 48 49 50 51 50 51 51 52 53 54 53 54 54 110.6764 119.3816 110.7051 110.607 110.1226 108.9511 103.344 108.2751 112.3549 112.1537 111.29 120.7278 122.0228 117.2481 121.0089 119.2227 119.7673 118.4601 121.8328 119.7016 113.6862 123.9461 122.3496 121.2634 119.8735 118.8622 111.5816 110.4356 109.4243 110.1372 109.8298 105.2381 102.5173 107.7148 109.0982 112.6657 113.5896 110.7346 119.9506 120.318 119.7298 120.1845 119.1779 120.6371 120.0834 119.2577 120.6553 119.9859 120.2973 119.7156 108.5661 109.7227 113.0755 109.6563 109.4744 106.3023 118.5814 121.4602 119.9561 120.1757 119.5961 120.2275 120.3809 119.4756 120.1435 120.2243 119.7843 119.9909 120.0359 119.9555 120.0081 120.1003 119.8395 120.0601 120.2242 119.774 120.0017 119.8735 120.0495 120.0768 119.8666 120.0435 120.0898 109.3988 114.8058 108.7993 107.9693 107.1686 108.433 114.9722 109.0485 108.8765 108.6047 108.1344 106.9079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D128 D129 D130 D131 D132 D133 D134 37 37 37 11 11 8 8 8 26 26 26 27 27 27 16 16 16 27 27 27 16 16 16 26 26 26 1 1 6 6 7 7 1 1 5 5 7 7 1 1 5 5 6 6 4 4 9 9 4 4 8 8 4 4 14 14 4 4 12 12 4 4 15 15 4 4 13 13 2 2 5 5 5 5 28 28 16 16 16 29 29 29 30 30 30 11 11 11 29 29 29 30 30 30 6 6 33 33 7 7 34 34 6 6 35 35 7 7 36 36 8 8 40 40 9 9 41 41 12 12 43 43 13 13 44 44 14 14 45 45 15 15 46 46 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 4 4 4 8 8 11 11 11 16 16 16 16 16 16 26 26 26 26 26 26 27 27 27 27 27 27 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 19 19 19 19 19 19 19 19 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25 5 6 7 5 17 10 31 32 10 38 39 10 38 39 49 50 51 49 50 51 52 53 54 52 53 54 8 9 8 9 8 9 12 14 12 14 12 14 13 15 13 15 13 15 2 17 2 17 18 28 18 28 20 33 20 33 22 35 22 35 21 34 21 34 23 36 23 36 19 40 19 40 19 41 19 41 2 31 32 2 31 32 2 31 32 3 38 39 3 38 39 3 38 39 24 43 24 43 25 44 25 44 24 45 24 45 25 46 25 46 18 42 18 42 17 42 17 42 22 47 22 47 23 48 23 48 20 47 20 47 21 48 21 48 60.883 -179.464 -61.3441 166.3268 -15.192 -169.2591 71.7087 -48.5504 82.3649 -157.8089 -39.3282 -155.2879 -35.4618 83.019 -56.6963 64.8422 -173.4693 -179.3258 -57.7873 63.9012 -59.9725 62.2445 178.5544 62.7147 -175.0683 -58.7584 -49.4629 130.1167 -163.3582 16.2214 70.3906 -110.0298 150.7993 -29.5965 -91.9139 87.6902 34.8026 -145.5933 -34.3881 146.466 -154.6352 26.2189 78.5382 -100.6077 -2.2177 179.2737 178.1832 -0.3254 -179.4709 0.1798 0.1226 179.7733 179.4028 -1.0597 -0.1992 179.3384 -179.5887 1.0977 0.0204 -179.2932 -179.5989 0.1599 -0.4343 179.3245 179.4793 -0.9302 0.3438 179.9342 -178.0992 1.3524 0.2545 179.7061 0.1433 179.8597 -179.5109 0.2055 70.1492 -174.3522 -47.4098 -166.9985 -51.5 75.4424 -51.6069 63.8916 -169.1659 -169.5676 70.5649 -45.6968 67.4099 -52.4576 -168.7193 -48.0462 -167.9137 75.8246 0.1661 179.9036 -179.3741 0.3633 0.2456 179.9737 -179.5096 0.2185 0.1923 -179.7546 179.4962 -0.4507 -0.0659 179.8256 -179.6587 0.2328 0.0243 179.9547 -179.4358 0.4946 -0.2198 179.8502 -179.9344 0.1356 0.0464 179.8793 -179.6905 0.1423 0.0342 179.9612 -179.6938 0.2332 -0.2257 179.9415 179.721 -0.1118 -0.1241 179.9488 179.9846 0.0576 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 295 324 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 54 54 54 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= 23436 NPrTT= 118989 LenC2= 20615 LenP2D= 63322. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 5.35D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 295 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00184 0.00333 0.00404 0.00418 0.00470 0.00492 0.00558 0.00600 0.00889 0.01208 0.01427 0.01463 0.01556 0.01997 0.02057 0.02077 0.02090 0.02092 0.02097 0.02099 0.02104 0.02106 0.02108 0.02108 0.02110 0.02112 0.02114 0.02115 0.02117 0.02119 0.02119 0.02125 0.02136 0.02140 0.02183 0.02209 0.02259 0.02465 0.03756 0.04245 0.04410 0.04701 0.05364 0.05644 0.05865 0.06671 0.06840 0.06906 0.07265 0.07327 0.08478 0.08725 0.09211 0.09426 0.11208 0.11854 0.12800 0.13992 0.15362 0.15694 0.15910 0.15981 0.15992 0.15997 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16008 0.16011 0.16016 0.16023 0.16054 0.16106 0.16129 0.16256 0.16364 0.17511 0.18133 0.19416 0.19479 0.21900 0.21987 0.21998 0.22003 0.22004 0.22137 0.22724 0.23299 0.23566 0.23693 0.24019 0.24508 0.25268 0.26333 0.27494 0.27980 0.28754 0.29559 0.30074 0.30706 0.31060 0.31828 0.32411 0.32608 0.32675 0.32965 0.33199 0.33300 0.33392 0.33478 0.33488 0.33561 0.33618 0.33735 0.33867 0.34463 0.34556 0.34610 0.34821 0.34848 0.34899 0.35013 0.35015 0.35024 0.35035 0.35047 0.35094 0.35156 0.35418 0.36004 0.36819 0.39368 0.40918 0.41700 0.41773 0.41799 0.41881 0.42025 0.44491 0.45275 0.45451 0.45558 0.45670 0.45822 0.45886 0.45907 0.46083 0.46220 0.46537 0.47103 0.48937 0.57126 0.64164 RFO step: Lambda=-1.10294468D-07. 1 2 3 0.00155234 0.00000139 0.00000000 0.00000079 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 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 A93 A94 A95 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 D128 D129 D130 D131 D132 D133 D134 2.80826 1.88862 2.66840 2.79446 2.80205 2.79539 2.79524 2.93053 2.91512 2.92767 2.70071 2.66720 2.67629 2.67784 2.67941 2.67503 2.66817 2.67488 2.06771 2.89030 2.91526 2.09313 2.08836 2.09376 2.09794 2.67170 2.06985 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0.00016 0.00015 0.00002 0.00001 0.00003 0.00007 -0.00003 0.00001 0.00001 -0.00005 0.00007 0.00001 -0.00035 -0.00016 -0.00034 -0.00015 0.00016 0.00025 0.00015 0.00024 0.00063 0.00058 0.00006 0.00000 0.00006 0.00005 0.00007 0.00006 0.00139 0.00129 0.00136 0.00148 0.00138 0.00145 0.00144 0.00134 0.00140 0.00148 0.00155 0.00157 0.00144 0.00151 0.00154 0.00148 0.00155 0.00157 -0.00002 -0.00002 -0.00007 -0.00007 0.00029 0.00011 0.00009 -0.00009 -0.00005 -0.00004 0.00001 0.00002 0.00009 -0.00004 0.00000 -0.00013 0.00003 0.00003 0.00008 0.00008 -0.00009 -0.00009 -0.00007 -0.00007 0.00004 0.00004 0.00004 0.00004 -0.00005 -0.00015 0.00013 0.00003 0.00000 -0.00001 -0.00001 -0.00002 -0.00014 -0.00004 -0.00001 0.00009 2.80809 1.88860 2.66831 2.79448 2.80205 2.79542 2.79526 2.93050 2.91507 2.92765 2.70071 2.66721 2.67624 2.67784 2.67941 2.67501 2.66818 2.67485 2.06770 2.89032 2.91533 2.09307 2.08839 2.09376 2.09792 2.67169 2.06985 2.66692 2.06872 2.66884 2.06584 2.67318 2.07137 2.09405 2.11915 2.67189 2.06664 2.66335 2.06900 2.07044 2.67116 2.07124 2.67509 2.07177 2.67326 2.07149 2.67005 2.07162 2.07131 2.07128 2.08397 2.11718 2.08699 2.11613 2.08767 2.08752 1.83931 2.08156 1.97272 1.94525 1.94422 1.89292 1.83139 1.90500 1.94900 1.94508 1.93607 2.08687 2.14725 2.04904 2.12244 2.08290 2.07718 2.07007 2.13722 2.07541 2.01707 2.14408 2.12198 2.12482 2.07199 2.08638 1.98065 1.88816 1.88853 1.88745 1.93776 1.87809 1.87843 1.89809 1.90401 1.93250 1.94689 1.90305 2.10383 2.09144 2.08781 2.10456 2.06915 2.10947 2.10259 2.06795 2.11244 2.10466 2.08995 2.08853 1.96487 1.87524 1.94313 1.89714 1.91326 1.86665 2.08615 2.10856 2.08844 2.08982 2.09197 2.10139 2.09452 2.08578 2.10287 2.09845 2.08854 2.09618 2.09910 2.09085 2.09323 2.10011 2.08889 2.09418 2.09835 2.08955 2.09528 2.08418 2.09894 2.10004 2.08425 2.09975 2.09918 1.93016 1.97167 1.90689 1.88481 1.87943 1.88821 1.97946 1.91496 1.91245 1.88535 1.88428 1.88480 0.97441 3.05945 -1.14780 -3.02343 0.12953 3.00690 0.91252 -1.16123 1.15601 -3.03902 -1.00055 -2.92165 -0.83349 1.20497 -1.08026 1.03456 3.13721 2.99686 -1.17151 0.93115 -1.11552 0.99439 3.06094 1.10555 -3.06773 -1.00118 -0.90097 2.23263 -2.91061 0.22299 1.19645 -1.95313 2.65724 -0.52368 -1.57882 1.52344 0.60231 -2.57861 -0.62130 2.55384 -2.71159 0.46355 1.38825 -1.71980 0.01089 3.14127 -3.12316 0.00722 3.14060 -0.00012 -0.00881 3.13364 3.10194 -0.05498 -0.00045 3.12582 -3.10702 0.05611 -0.00373 -3.12378 -3.11765 0.02783 -0.00839 3.13709 3.11704 -0.03403 0.00909 3.14120 3.12933 -0.00401 -0.00022 -3.13356 0.00341 -3.14027 -3.13905 0.00045 1.13476 -3.07598 -0.95323 -3.05395 -0.98151 1.14124 -1.02401 1.04843 -3.11201 2.95473 0.87932 -1.15537 0.85986 -1.21555 3.03294 -1.19679 3.01099 0.97629 0.00139 3.13641 -3.12491 0.01011 0.00253 3.13988 3.14014 -0.00570 0.00700 -3.13332 3.12650 -0.01382 -0.00393 3.13822 -3.13605 0.00610 -0.00546 -3.14055 3.12797 -0.00712 0.00394 3.13896 -3.13555 -0.00053 0.00182 3.13663 -3.13317 0.00163 0.00275 -3.14134 -3.13459 0.00450 -0.00600 -3.14080 3.13432 -0.00048 -0.00206 -3.14116 3.13898 -0.00012 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000104 0.000014 0.007775 0.001552 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.985865e-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 R51 R52 R53 R54 R55 R56 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 9 9 10 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24 25 26 26 26 27 27 27 4 37 8 11 16 26 27 5 6 7 8 9 12 14 13 15 17 18 28 11 16 29 30 31 32 20 33 21 34 22 35 23 36 38 39 19 40 19 41 42 24 43 25 44 24 45 25 46 47 48 49 50 51 52 53 54 1.4861 0.9994 1.4121 1.4788 1.4828 1.4793 1.4792 1.5508 1.5426 1.5493 1.4292 1.4114 1.4162 1.4171 1.4179 1.4156 1.4119 1.4155 1.0942 1.5295 1.5427 1.1076 1.1051 1.108 1.1102 1.4138 1.0953 1.4113 1.0947 1.4123 1.0932 1.4146 1.0961 1.1082 1.1214 1.4139 1.0936 1.4094 1.0949 1.0956 1.4135 1.0961 1.4156 1.0963 1.4146 1.0962 1.4129 1.0963 1.0961 1.0961 1.1028 1.1204 1.1044 1.1198 1.1047 1.1047 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A93 A94 A95 4 8 16 16 26 1 1 1 5 5 6 4 4 8 4 4 12 4 4 13 2 2 5 5 5 18 11 11 11 16 16 29 2 2 2 10 10 31 6 6 20 7 7 21 6 6 22 7 7 23 3 3 3 10 10 38 8 8 19 9 9 19 17 17 18 12 12 24 13 13 25 14 14 24 15 15 25 20 20 22 21 21 23 3 3 3 49 49 50 3 3 3 52 52 53 1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 37 11 26 27 27 5 6 7 6 7 7 8 9 9 12 14 14 13 15 15 5 17 17 18 28 28 16 29 30 29 30 30 10 31 32 31 32 32 20 33 33 21 34 34 22 35 35 23 36 36 10 38 39 38 39 39 19 40 40 19 41 41 18 42 42 24 43 43 25 44 44 24 45 45 25 46 46 22 47 47 23 48 48 49 50 51 50 51 51 52 53 54 53 54 54 105.3812 119.2728 113.0253 111.4563 111.391 108.46 104.9388 109.1582 111.6637 111.4359 110.924 119.5635 123.0306 117.4045 121.6077 119.3424 119.0121 118.6101 122.4505 118.9121 115.5692 122.8482 121.5789 121.7419 118.7134 119.5446 113.4797 108.1857 108.2044 108.1396 111.0297 107.608 107.6256 108.7558 109.0923 110.7281 111.5447 109.0337 120.5417 119.8308 119.6217 120.5821 118.5545 120.8631 120.4704 118.4832 121.0345 120.5893 119.7426 119.6658 112.5808 107.4437 111.3282 108.7015 109.6213 106.9511 119.5279 120.8123 119.6582 119.7371 119.8607 120.4021 120.0074 119.5045 120.487 120.2326 119.6641 120.1023 120.2704 119.7962 119.9329 120.328 119.6841 119.9879 120.2265 119.7224 120.0511 119.4141 120.261 120.3237 119.4176 120.3071 120.2751 110.5874 112.9702 109.2525 107.9921 107.6868 108.1875 113.4094 109.721 109.5726 108.0252 107.9603 107.9956 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D127 D128 D129 D130 D131 D132 D133 37 37 37 11 11 8 8 8 26 26 26 27 27 27 16 16 16 27 27 27 16 16 16 26 26 26 1 1 6 6 7 7 1 1 5 5 7 7 1 1 5 5 6 6 4 4 9 9 4 4 8 8 4 4 14 14 4 4 12 12 4 4 15 15 4 4 13 13 2 2 5 5 5 5 28 28 16 16 16 29 29 29 30 30 30 11 11 11 29 29 29 30 30 30 6 6 33 33 7 7 34 34 6 6 35 35 7 7 36 36 8 8 40 40 9 9 41 41 12 12 43 43 13 13 44 44 14 14 45 45 15 15 46 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 4 4 4 8 8 11 11 11 16 16 16 16 16 16 26 26 26 26 26 26 27 27 27 27 27 27 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 19 19 19 19 19 19 19 19 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 5 6 7 5 17 10 31 32 10 38 39 10 38 39 49 50 51 49 50 51 52 53 54 52 53 54 8 9 8 9 8 9 12 14 12 14 12 14 13 15 13 15 13 15 2 17 2 17 18 28 18 28 20 33 20 33 22 35 22 35 21 34 21 34 23 36 23 36 19 40 19 40 19 41 19 41 2 31 32 2 31 32 2 31 32 3 38 39 3 38 39 3 38 39 24 43 24 43 25 44 25 44 24 45 24 45 25 46 25 46 18 42 18 42 17 42 17 42 22 47 22 47 23 48 23 48 20 47 20 47 21 48 21 55.8077 175.2707 -65.7832 -173.1717 7.5109 172.2581 52.253 -66.5628 66.1904 -174.1616 -57.3687 -167.4501 -47.8021 68.9908 -61.9016 59.269 179.7418 171.7042 -67.1253 53.3476 -63.9186 56.9713 175.3809 63.3326 -175.7775 -57.3678 -51.6209 127.9298 -166.7731 12.7776 68.5616 -111.8877 152.3081 -29.9488 -90.3948 87.3483 34.5559 -147.7011 -35.6226 146.3 -155.3928 26.5298 79.5282 -98.5492 0.6673 179.9941 -178.9085 0.4184 179.9341 -0.0159 -0.5061 179.5439 177.7264 -3.1541 -0.0239 179.0956 -178.0196 3.218 -0.2175 -178.9799 -178.608 1.6039 -0.4614 179.7505 178.584 -1.9645 0.5122 179.9636 179.261 -0.2627 -0.0162 -179.5399 0.1918 -179.9274 -179.8586 0.0223 64.9375 -176.3148 -54.6939 -175.0634 -56.3157 65.3052 -58.7538 59.9939 -178.3853 169.2091 50.293 -66.288 49.1838 -69.7323 173.6867 -68.6556 172.4283 55.8473 0.0808 179.7044 -179.0405 0.5831 0.1281 179.8954 179.9113 -0.3214 0.4039 -179.5235 179.1344 -0.793 -0.2303 179.8088 -179.6822 0.357 -0.3144 -179.9418 179.2148 -0.4125 0.2306 179.8542 -179.6496 -0.026 0.1023 179.7132 -179.5196 0.0913 0.1604 -179.9764 -179.6066 0.2566 -0.3433 -179.9541 179.5839 -0.0269 -0.1099 -179.973 179.8509 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 334.26229999999975 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-0.01599 0.00436 0.02425 -0.03708 0.02053 0.01168 -0.02743 -0.00684 0.00165 0.01253 -0.01210 -0.02109 0.01789 0.01516 0.03496 -0.02049 -0.01268 -0.02722 -0.01660 -0.01366 0.00091 0.03321 -0.02090 0.03914 0.00594 -0.03068 -0.05237 0.19037 0.02613 -0.02344 0.04374 -0.06581 0.01636 0.16230 0.08271 0.07706 -0.02931 0.01977 0.04578 0.08966 -0.06494 -0.03793 -0.19392 -0.00399 -0.01566 -0.07901 0.17968 0.18168 0.12274 0.40146 0.25604 0.16024 -0.20906 -0.22433 -0.00889 0.48907 0.31198 0.46664 -0.12213 0.30330 0.38393 -0.48736 -0.02390 -0.09039 -0.08803 0.05705 0.06084 0.53844 0.11624 0.09690 0.46468 0.20341 -0.17923 -0.07080 -0.07527 0.05754 -0.03479 -0.01620 0.04803 -0.00539 0.03260 0.12859 0.01326 -0.03031 -0.12934 0.09991 0.03955 -0.01023 0.03934 -0.00012 0.00100 -0.00027 0.01441 0.01163 -0.00293 0.00028 0.00019 0.00062 0.00032 0.00103 0.00607 -0.00150 0.00408 -0.00146 0.00064 -0.00025 -0.00034 0.00021 0.00074 0.00039 0.00089 0.00014 -0.00027 0.00684 -0.00042 -0.00177 -0.00001 -0.00019 -0.00068 -0.00018 0.00050 -0.00006 0.00054 0.00015 0.00313 0.00007 -0.00009 -0.00075 -0.00002 0.00081 -0.00010 0.00008 -0.00007 -0.00001 0.00006 0.00002 -0.00009 -0.00002 -0.00006 -0.00007 -0.00005 -0.00005 -0.00011 0.00042 0.00239 0.00192 0.00044 -0.00004 -0.00027 -0.00420 -0.00205 0.00048 -0.00280 0.00329 -0.00167 0.00108 0.00890 -0.00218 -0.00303 0.01262 -0.00468 0.00316 -0.01847 0.00268 0.00820 0.01510 -0.00366 0.00160 -0.00075 -0.00250 -0.00416 -0.00447 0.00885 -0.00412 -0.01715 0.01320 0.00499 -0.05483 -0.04367 0.04024 0.01262 0.01914 0.01307 0.00640 -0.01589 0.02356 -0.00983 0.02881 0.03868 -0.08582 -0.02955 0.00052 0.04380 0.03084 0.04697 0.03501 -0.03397 0.09364 0.06594 -0.00974 0.05697 -0.00828 -0.00385 0.03747 0.01787 -0.00020 0.00045 0.00086 -0.00088 0.00026 0.00132 0.00007 0.07251 -0.01272 -0.00754 -0.01246 0.00358 0.01280 0.00670 -0.04537 -0.34240 0.07129 0.09273 -0.01223 -0.42570 -0.03675 -0.09065 0.06257 -0.10057 0.34335 -0.48612 -0.18125 -0.28460 -0.22494 -0.32528 0.03039 0.02535 0.04431 0.37547 0.18856 0.16835 0.26004 0.29323 -0.29395 0.07793 0.01686 -0.13558 0.52998 -0.02866 -0.86104 0.74616 0.31726 -1.12143 -0.52334 -0.38006 0.62154 0.36357 0.24342 -0.16039 -0.08624 0.09347 -0.04179 -0.19103 0.03844 0.28022 0.01210 -0.03534 -0.12283 0.05353 0.24225 0.11452 -0.21788 0.09293 0.01635 -0.03354 -0.12785 -0.11797 0.22423 0.11829 -0.24215 0.24924 -0.39090 0.20014 -0.08570 -0.32789 -0.47255 -0.30874 -0.32595 0.08038 -0.90741 0.14321 0.33301 -0.18347 -0.26928 0.11246 -0.01387 0.27433 0.23187 0.24092 -0.24067 -0.07402 0.20921 -0.17340 0.01162 -0.08312 0.16762 -0.18478 -0.22535 0.12179 -0.17629 0.10141 -0.13238 -0.09300 -0.17299 -0.12337 -0.28308 0.12809 0.03222 0.15085 0.13538 0.18337 0.59333 0.59847 0.39930 -0.24646 0.52052 0.20355 0.23752 0.35712 -0.16100 -0.12613 -0.25119 -0.20453 -0.05906 -0.16730 0.02348 0.11954 -0.05513 -0.11618 -0.03931 -0.07464 0.23013 0.04252 0.04197 -0.02435 -0.13598 0.20718 -0.32538 -0.09663 -0.07631 0.27493 -0.10829 -0.07350 0.63297 -0.35456 0.66293 0.07249 -0.52853 -0.74314 -0.35668 0.26363 -0.15602 -0.33153 -0.28951 0.21495 0.15230 0.60384 0.28284 0.28849 0.15803 -0.36153 -0.09383 -0.04750 -0.35527 -0.50389 -0.29274 0.54486 0.45489 0.12687 -1.14119 -0.38197 -0.85145 0.27215 -0.48707 -0.94435 0.97945 0.32643 0.22090 0.53430 -0.14973 -0.16126 -0.65383 0.07731 -0.13090 -0.52126 -0.28992 0.28624 0.01631 0.22608 -0.10240 -0.05310 0.04583 0.26633 0.09492 -0.11731 -0.14481 0.19828 0.07890 -0.00899 -0.00433 0.00871 0.05864 -0.13703 0.00520 -0.00922 -0.00231 -0.07375 -0.05084 0.01009 0.00085 -0.00216 -0.00197 -0.00551 -0.02030 -0.11947 -0.00830 -0.01629 0.00890 -0.00280 0.00417 0.00230 0.00027 -0.00447 0.00031 -0.00343 -0.00164 0.00192 0.04812 0.00264 0.01371 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 -1.5628 -1.7959 0.5295 2.4389 -152.3108 -149.1737 -153.2162 3.7310 2.8830 -1.5347 -0.7439 2.3932 -1.6493 3.7310 2.8830 -1.5347 118.5556 -58.5337 -16.9667 -11.4266 -16.9880 -29.3499 14.9355 8.2886 14.8865 -3.0924 -6676.4784 -3519.0429 -2572.4473 156.0140 -53.9562 -108.0378 40.3920 -106.3553 121.1833 -1582.0179 -1458.1389 -1088.2209 -40.2666 -31.2563 3.3560 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.26229999999975 AuxInfo=1/0/N:26,27,24,25,20,22,21,23,18,19,10,12,14,13,15,9,17,16,11,6,7,5,8,4,3,1,2/E:(1,2)(3,4)(5,6,7,8)(12,13,14,15)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,20.3,21.3,22.3,23.3/rA:54OONCC3C3C3C3C3CCC3C3C3C3CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s2s5;s5;;s2s10;s6;s7;s6;s7;s3s10;s8;s9;s17s18;s12;s13;s14;s15;s20s22;s21s23;s3;s3;s9;s10;s10;s11;s11;s12;s13;s14;s15;s1;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2397803 0.1307392 0.1164084 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= 312 312 312 312 312 MxSgAt= 54 MxSgA2= 54. 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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= 23436 NPrTT= 118989 LenC2= 20212 LenP2D= 61595. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 5.88D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 310 311 311 311 311 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1133.95276761747 -1134.09582644508 -0.143058827614 -1134.34217970087 -0.246353255783 -1134.35395298801 -0.011773287140 -1134.38148608005 -0.027533092044 -1134.38383130223 -0.002345222178 -1134.38393326091 -0.000101958676 -1134.38396432254 -0.000031061635 -1134.38387221388 0.000092108661 -1134.38388649011 -0.000014276230 -1134.38388426653 0.000002223578 -1134.38388696587 -0.000002699340 -1134.38388704537 -0.000000079494 -1134.38388704779 -0.000000002422 -1134.38388704807 -0.000000000283 -1134.38388704807 0.000000000005 -1134.38388704813 -0.000000000059 -1134.38388705 17 1.129583571599e+03 -7.678665104580e+03 2.895527975446e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337474 IEndB= 337474 NGot= 939524096 MDV= 939308563 LenX= 939308563 LenY= 939203146 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -6.14858854e-01 -7.06569247e-01 2.08340256e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.021464906 0.003815378 -0.021970652 -0.009564929 0.004739448 -0.000975570 0.013670322 0.000163811 -0.015347125 -0.001412910 0.001270571 0.003051167 0.006628804 -0.003422919 0.001630328 -0.004124703 -0.001109080 0.006301115 0.003577832 -0.005756882 -0.002842872 0.009100237 0.005208861 0.000307134 0.010249235 0.001877711 -0.001293410 -0.008849926 -0.003370613 0.003695561 -0.000418161 0.009071872 0.008753081 -0.000287734 -0.000403763 0.006544122 -0.001154003 0.004665390 -0.007569610 -0.006609530 -0.005508363 -0.007281133 0.003321531 -0.005002127 0.002145272 -0.009352527 0.003318217 0.005925568 -0.003094417 -0.000718969 -0.000451831 0.009278107 -0.003741143 -0.000197079 0.000651386 -0.011452327 0.002323916 0.007594548 0.003753147 0.004942671 -0.003563695 0.007108177 -0.002184248 0.000227946 -0.000853263 -0.008130033 0.001870879 -0.002719437 0.008900493 0.009381541 0.003877390 -0.004169625 -0.002784437 0.005784581 0.009108116 -0.012911295 -0.003550611 0.008808841 -0.011199008 -0.000120634 0.009918411 -0.000519583 0.001111123 -0.000383919 0.000761431 -0.000177777 -0.003251443 0.001871829 -0.005558052 -0.002542778 -0.004025875 -0.003493019 0.000887576 -0.002567088 -0.003394272 -0.002387646 -0.000986146 0.000346416 0.003209555 0.000035740 -0.000314898 -0.001568992 -0.000365849 0.000487240 0.001127014 0.001627914 -0.003449682 -0.000076286 0.014859191 0.000198962 0.005064365 -0.000847168 0.002786391 0.001187526 -0.008820912 0.000917382 -0.004844674 -0.005807489 -0.002815568 0.001143077 0.004507372 -0.002670403 0.000172438 0.000170272 -0.003970612 0.000854115 0.003917461 0.002189975 0.002876088 -0.002447227 0.004887187 -0.000803919 0.000612414 -0.000261729 -0.005294345 0.000969796 -0.001498196 0.005139318 0.004714475 0.002134968 -0.002380520 -0.001501813 0.003056974 0.004511922 0.000953356 0.000743993 0.000130001 0.007158893 -0.000828860 -0.006613453 -0.001401924 0.001967809 -0.000556367 0.009174356 0.000724490 -0.004517654 -0.000396501 -0.002288011 -0.000992869 -0.000407110 0.002243742 -0.000030737 0.021970652 0.005479277 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1134.40128504209 -1134.40132563909 -0.000040596995 -1134.40132536549 0.000000273598 -1134.40132599537 -0.000000629885 -1134.40132604125 -0.000000045874 -1134.40132605675 -0.000000015506 -1134.40132605807 -0.000000001316 -1134.40132605808 -0.000000000006 -1134.40132605811 -0.000000000032 -1134.40132606 9 1.128486703939e+03 -7.542176525215e+03 2.827896273536e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337474 IEndB= 337474 NGot= 939524096 MDV= 939308563 LenX= 939308563 LenY= 939203146 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.802904 -18.740268 -13.989514 -9.969914 -9.968120 -9.965073 -9.921181 -9.916263 -9.911477 -9.910816 -9.908529 -9.907359 -9.907074 -9.905562 -9.904390 -9.903539 -9.902934 -9.901462 -9.901028 -9.900263 -9.898145 -9.897827 -9.897721 -9.896472 -9.894905 -9.894283 -9.890234 -0.976589 -0.913990 -0.834747 -0.783385 -0.771005 -0.764753 -0.723529 -0.711162 -0.676450 -0.671523 -0.666755 -0.665550 -0.662192 -0.633950 -0.632161 -0.600862 -0.574154 -0.549518 -0.541522 -0.538394 -0.533872 -0.527220 -0.514387 -0.504821 -0.486921 -0.463976 -0.451885 -0.442631 -0.440984 -0.428145 -0.422824 -0.416469 -0.414604 -0.403068 -0.397310 -0.393654 -0.390161 -0.386427 -0.382698 -0.372784 -0.370069 -0.366271 -0.365392 -0.361173 -0.354510 -0.345023 -0.339111 -0.333391 -0.324192 -0.322217 -0.319573 -0.315657 -0.313812 -0.309442 -0.305322 -0.300977 -0.298589 -0.292588 -0.290924 -0.286953 -0.279702 -0.260741 -0.230826 -0.224696 -0.219490 -0.215115 -0.210522 -0.204999 -0.198972 -0.160694 -0.043326 -0.039243 -0.034981 -0.033086 -0.025254 -0.022186 0.037660 0.068064 0.070962 0.079266 0.090039 0.095754 0.100230 0.101798 0.105945 0.107374 0.111484 0.112096 0.120345 0.129552 0.130193 0.135941 0.138043 0.139298 0.139992 0.142471 0.145776 0.149080 0.156505 0.157490 0.160975 0.164068 0.166330 0.171606 0.172928 0.177358 0.179664 0.184736 0.190541 0.192794 0.198215 0.204390 0.209098 0.212644 0.222012 0.227095 0.230960 0.235123 0.236085 0.241388 0.247344 0.249007 0.252558 0.256783 0.260155 0.267861 0.270282 0.273574 0.276711 0.282840 0.286201 0.289761 0.293287 0.299293 0.305428 0.309020 0.317922 0.319583 0.323377 0.326383 0.332164 0.343980 0.348839 0.352095 0.355542 0.358689 0.362264 0.364365 0.366341 0.370606 0.372143 0.374022 0.374881 0.382449 0.386559 0.389661 0.395274 0.399793 0.407007 0.409612 0.411801 0.414005 0.420737 0.421293 0.428783 0.430826 0.433838 0.439648 0.443465 0.450959 0.454150 0.462589 0.471926 0.476554 0.483855 0.487929 0.491023 0.502298 0.504554 0.511972 0.517217 0.526875 0.535286 0.547694 0.559503 0.575435 0.575777 0.587114 0.592066 0.603924 0.615660 0.617301 0.624661 0.631679 0.638420 0.651247 0.655872 0.664467 0.669225 0.679439 0.686337 0.690019 0.706056 0.719474 0.731636 0.736768 0.754319 0.770776 0.789286 0.801585 0.815150 0.847533 0.851915 0.875534 0.878746 0.892122 0.896786 0.916842 0.924883 0.929203 0.933909 0.938227 0.946845 0.961401 0.968912 0.973088 0.982879 0.990545 1.004490 1.008159 1.016721 1.027031 1.039285 1.047526 1.061903 1.066645 1.076098 1.081628 1.094510 1.104977 1.120227 1.124183 1.129220 1.136850 1.159461 1.168013 1.172806 1.187821 1.193016 1.204668 1.218245 1.250497 1.263978 1.277801 1.285906 1.295478 1.315759 1.338758 1.344900 1.377043 1.385902 1.394401 1.407745 1.471404 1.499863 1.515770 1.523969 1.539451 1.816925 1.856299 22.283321 22.392269 22.402812 22.488375 22.546268 22.560844 22.566599 22.569413 22.576975 22.588065 22.594059 22.598331 22.613589 22.660652 22.666754 22.675120 22.688050 22.694833 22.702697 22.716941 22.761609 22.788795 22.791952 22.798199 31.532822 41.567716 41.613565 29.116072 29.116778 22.050118 15.955010 15.958715 15.958923 15.958561 15.953059 15.955471 15.954179 15.957657 15.953891 15.957645 15.953630 15.953938 15.956200 15.955489 15.955660 15.956120 15.955904 15.955722 15.956022 15.954190 15.955807 15.954062 15.954234 15.954231 2.502390 2.462611 1.742662 1.565060 1.513671 1.492522 1.525981 1.612217 1.622548 1.674060 1.628619 1.622389 1.636853 1.423999 1.565277 1.668908 1.499336 1.520269 1.456425 1.500848 1.518661 1.520792 1.391433 1.449486 1.337884 1.074300 1.184998 1.299182 1.210555 1.322517 1.310677 1.273666 1.183719 1.336311 1.327269 1.247612 1.300560 1.325544 1.374815 1.215247 1.258195 1.329777 1.196109 1.232168 1.485961 1.185146 1.203668 1.444523 1.319386 1.290342 1.257481 1.171035 1.201687 1.184601 1.399896 1.484380 1.289822 1.463622 1.479072 1.487554 1.524369 2.083493 1.366692 1.309251 1.209067 1.182609 1.355811 1.764355 1.765450 1.658672 1.460289 1.409827 1.471654 1.445311 1.480839 1.482015 2.063438 1.157233 1.420457 1.680295 1.333900 1.517445 1.580095 1.467650 1.312637 1.313421 1.353362 1.281132 1.208102 1.186758 1.187597 1.288867 1.140097 1.234038 1.132229 1.272903 1.196235 1.188629 1.246662 1.243588 1.564892 1.283171 1.577927 1.377630 1.681444 1.382844 1.424200 1.444222 1.377119 1.295534 1.479105 1.463479 1.726262 1.362350 1.052787 1.660435 1.090929 1.301736 1.218386 1.272546 1.376151 1.338989 1.389340 1.385324 1.389603 1.215487 1.365262 1.487903 1.641447 1.536895 1.463331 1.423574 1.620011 1.667168 1.767887 1.434213 1.323738 1.373759 1.537979 1.492094 1.762472 1.428621 1.680550 1.636266 1.916411 1.934757 1.851784 1.708721 1.855696 1.765524 1.714908 1.871560 1.557130 2.019372 1.648896 1.784936 1.721796 1.766426 1.862439 1.877876 1.828658 1.814584 2.166893 1.893132 1.951293 2.004634 1.920033 1.949623 2.021631 1.865232 1.858576 2.048116 2.163603 2.063536 1.905309 1.998286 2.188876 1.950885 2.034216 2.293890 1.920273 2.068132 1.632772 1.865479 2.079321 1.964373 1.772853 2.107231 2.158581 2.265133 2.946279 2.358418 2.644767 2.310864 3.108110 2.303937 2.210161 2.080175 2.037496 2.126789 2.303007 2.243247 2.384147 2.528091 2.794798 2.473035 2.488989 2.368051 2.375110 2.414558 2.499865 2.402056 2.820427 2.939192 2.833646 2.729095 2.832012 2.914810 2.852888 2.952817 2.976815 2.944361 2.953574 2.836241 2.849604 2.924495 2.955881 2.805306 2.870494 2.887262 2.988135 2.914749 2.797839 2.822077 2.703992 3.005658 3.095611 2.638726 2.801097 2.767964 2.633699 2.786638 2.755954 2.613508 2.766669 2.665392 2.732545 2.645668 2.670221 2.705108 2.716500 2.764840 2.685886 2.960330 2.798028 2.780937 2.926509 3.032423 2.941406 2.931570 2.872224 3.120331 2.947039 3.623907 3.072099 3.479645 3.050321 3.040295 5.370422 5.293747 57.408958 57.406181 57.405603 57.400327 57.392484 57.409941 57.406456 57.406460 57.406641 57.406843 57.403460 57.398423 57.402803 57.393569 57.383114 57.397250 57.398514 57.399073 57.398219 57.401020 57.395776 57.384747 57.385498 57.385453 80.071822 105.841146 105.842497 1.128486703939D+03 PT28478S Tue Nov 7 20:21:58 2017 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13227 0.85943 0.93296 0.94597 1.00410 1.31061 1.14633 0.23503 0.51460 0.41302 1.13225 0.85941 0.93490 0.90973 0.97736 1.17289 1.31091 0.14424 0.38713 0.48668 1.15954 0.83076 0.84328 0.76398 1.10262 0.88568 0.97938 0.29880 0.06372 0.15675 1.17436 0.81354 0.73247 0.66637 0.82709 0.89761 0.83080 0.04411 0.02070 0.04097 1.17430 0.81372 0.74941 0.40963 0.92005 0.89615 0.80432 -0.10887 -0.10191 0.23670 1.17435 0.81373 0.75287 0.42497 0.87943 0.80155 0.92270 -0.08321 0.13589 -0.16214 1.17437 0.81375 0.75407 0.41693 0.80062 0.88580 0.91441 0.16749 -0.09559 -0.20364 1.17438 0.81371 0.77174 0.31378 0.81080 0.92195 0.82916 -0.03922 -0.03696 0.17844 1.17436 0.81392 0.75346 0.55580 0.94264 0.92688 0.76103 0.18068 0.02939 0.21858 1.17427 0.81412 0.72488 0.62945 0.90533 0.88040 0.88478 0.16384 0.15436 0.09370 1.17441 0.81410 0.74796 0.62948 0.72049 0.89950 0.96997 0.02691 0.11743 0.19358 1.17434 0.81394 0.75114 0.54377 0.89665 0.79115 0.94904 0.05380 0.18676 0.23632 1.17434 0.81395 0.75165 0.54294 0.79266 0.88448 0.95597 0.19347 0.09924 0.17288 1.17436 0.81396 0.75327 0.53945 0.91537 0.78571 0.92588 0.12526 0.21332 0.12439 1.17433 0.81396 0.75042 0.55036 0.80317 0.91069 0.92474 0.24763 0.20587 0.03043 1.17437 0.81414 0.73117 0.64730 0.89008 0.83137 0.89553 0.17152 0.08293 0.10879 1.17426 0.81405 0.74546 0.53161 0.94397 0.90748 0.81179 0.09914 0.09053 0.27413 1.17434 0.81411 0.75045 0.52680 0.93488 0.91697 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0.25235 0.51448 0.26290 0.51366 0.28089 0.51574 0.22746 0.51217 0.21125 0.51139 0.20867 0.51534 0.22901 0.47098 0.14847 0.51603 0.27991 0.51159 0.29959 0.51690 0.23240 0.51568 0.25520 0.51592 0.25788 0.51641 0.26000 0.51639 0.26116 0.51641 0.26096 0.51648 0.26017 0.51625 0.25941 0.51624 0.25821 0.51575 0.24965 0.50755 0.29964 0.51325 0.26837 0.50850 0.29911 0.51385 0.26256 0.51329 0.26434 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 50 51 52 53 54 O O N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.478515 -0.344151 -0.081737 -0.085694 0.201021 0.336720 0.387212 0.277330 -0.348694 -0.418779 -0.298044 -0.383082 -0.395913 -0.370419 -0.405304 -0.324640 -0.380644 -0.269165 -0.238860 -0.248985 -0.233146 -0.235675 -0.243919 -0.241681 -0.248760 -0.623163 -0.615052 0.263235 0.210257 0.235761 0.222615 0.205452 0.256796 0.276571 0.279934 0.255643 0.380548 0.204057 0.188826 0.250702 0.229114 0.226203 0.223585 0.222452 0.222634 0.223349 0.224337 0.225547 0.234594 0.192804 0.218382 0.192385 0.223589 0.222367 0.00000 -7.00893003e-01 -6.34208726e-01 5.39395501e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7815 -1.6120 1.3710 2.7662 -151.1923 -149.5602 -154.8285 -0.5344 1.4095 -1.2157 0.6681 2.3001 -2.9682 -0.5344 1.4095 -1.2157 100.1875 -60.0036 5.1861 -24.9002 8.5525 -20.6913 3.4675 5.0932 22.1662 -1.7044 -8429.6233 -3445.3053 -2250.2648 93.1372 -101.9156 -24.6090 -35.5457 -138.0811 53.3645 -1885.4931 -1680.9792 -1032.1427 -67.4032 -19.5429 27.9131 0 -1134.4013261 5.911E-9 1.712E-5 0.4966861,1.7100801,-2.2067663,-0.3972887,1.0479244,-0.9038288 C01 [X(C24H27N1O2)] -0.700893 -0.6342087 0.5393955 @ 0.000051367 -0.000009480 0.000088019 0.000041824 -0.000004530 0.000058986 -0.000003197 0.000013443 0.000024130 0.000009212 -0.000008716 -0.000015659 -0.000034417 0.000032669 -0.000022860 0.000012368 0.000011152 -0.000009047 -0.000018698 -0.000007457 -0.000003737 -0.000044098 -0.000013520 -0.000055333 -0.000005780 -0.000014515 0.000008662 -0.000029634 -0.000015513 0.000014542 0.000018822 -0.000040606 -0.000012567 -0.000020690 0.000002846 -0.000017854 0.000010759 0.000023442 0.000016601 0.000016563 0.000010665 -0.000000361 -0.000007820 0.000004710 -0.000005739 -0.000002610 -0.000004570 -0.000067657 -0.000013811 -0.000008653 0.000022296 -0.000020530 0.000010204 0.000002567 0.000005731 0.000023944 0.000011034 -0.000002027 -0.000003775 -0.000011423 -0.000017966 -0.000019146 -0.000010144 -0.000008935 -0.000007345 0.000011575 0.000004493 0.000016404 -0.000009654 -0.000010329 -0.000005047 0.000017331 0.000000566 -0.000013603 -0.000017403 0.000003245 -0.000007647 -0.000017865 0.000021082 0.000015882 -0.000009347 -0.000001024 -0.000015450 0.000010123 0.000021445 -0.000001959 -0.000004539 0.000007434 0.000018724 0.000001429 -0.000006501 0.000011398 0.000001108 0.000014769 0.000004088 -0.000000764 -0.000002779 -0.000001130 0.000004370 0.000005452 0.000000197 -0.000000898 0.000006623 -0.000004300 0.000003325 0.000000071 0.000019108 0.000007981 0.000011534 -0.000000682 -0.000003430 -0.000002758 0.000012247 0.000017067 0.000005576 -0.000000674 0.000002218 0.000009346 0.000007153 -0.000009605 -0.000007260 0.000002108 0.000010010 0.000004867 0.000005662 0.000001225 -0.000007192 -0.000000988 -0.000002034 0.000002896 -0.000005204 -0.000002917 0.000001986 -0.000002774 0.000013730 -0.000008623 0.000005184 -0.000009611 -0.000005638 -0.000005654 0.000008823 0.000003319 -0.000001084 -0.000009751 -0.000007112 0.000006125 0.000012244 -0.000008435 -0.000005226 -0.000005436 0.000007868 0.000004931 0.000001850 -0.000008021 -0.000018865 -0.000009811 0.000000707 -0.000003401 -0.000011653 0.000005957 -0.000010772 -0.000014148 334.26229999999975 AuxInfo=1/0/N:26,27,24,25,20,22,21,23,18,19,10,12,14,13,15,9,17,16,11,6,7,5,8,4,3,1,2/E:(1,2)(3,4)(5,6,7,8)(12,13,14,15)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,20.3,21.3,22.3,23.3/rA:54OONCC3C3C3C3C3CCC3C3C3C3CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s2s5;s5;;s2s10;s6;s7;s6;s7;s3s10;s8;s9;s17s18;s12;s13;s14;s15;s20s22;s21s23;s3;s3;s9;s10;s10;s11;s11;s12;s13;s14;s15;s1;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000202448 EM64L-G09RevD.01 7-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C24H27NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 334.26229999999975 0 1 AuxInfo=1/0/N:26,27,24,25,20,22,21,23,18,19,10,12,14,13,15,9,17,16,11,6,7,5,8,4,3,1,2/E:(1,2)(3,4)(5,6,7,8)(12,13,14,15)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,20.3,21.3,22.3,23.3/rA:54OONCC3C3C3C3C3CCC3C3C3C3CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s2s5;s5;;s2s10;s6;s7;s6;s7;s3s10;s8;s9;s17s18;s12;s13;s14;s15;s20s22;s21s23;s3;s3;s9;s10;s10;s11;s11;s12;s13;s14;s15;s1;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24315.inp" -scrdir="/scratch/" chk=000202448-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 000202448 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000126 0.000035 0.057471 0.019605 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.802269e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2451.3922229724 324 756 324 97 97 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 54 54 54 1.00e+00 60 F C24H27NO2 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 0 0 0 0 0 334.26229999999975 AuxInfo=1/0/N:26,27,24,25,20,22,21,23,18,19,10,12,14,13,15,9,17,16,11,6,7,5,8,4,3,1,2/E:(1,2)(3,4)(5,6,7,8)(12,13,14,15)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,20.3,21.3,22.3,23.3/rA:54OONCC3C3C3C3C3CCC3C3C3C3CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s2s5;s5;;s2s10;s6;s7;s6;s7;s3s10;s8;s9;s17s18;s12;s13;s14;s15;s20s22;s21s23;s3;s3;s9;s10;s10;s11;s11;s12;s13;s14;s15;s1;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2397803 0.1307392 0.1164084 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= 23436 NPrTT= 118989 LenC2= 20212 LenP2D= 61595. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 5.88D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 309 309 309 310 311 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1133.98551190039 -1134.10947825433 -0.123966353940 -1134.34567720181 -0.236198947484 -1134.36040074327 -0.014723541457 -1134.39778285490 -0.037382111631 -1134.40109543900 -0.003312584097 -1134.40122369642 -0.000128257421 -1134.40126328915 -0.000039592732 -1134.40126904057 -0.000005751420 -1134.40125774544 0.000011295129 -1134.40126968691 -0.000011941470 -1134.40126885581 0.000000831107 -1134.40126986475 -0.000001008946 -1134.40126988099 -0.000000016244 -1134.40126988174 -0.000000000747 -1134.40126988190 -0.000000000158 -1134.40126988191 -0.000000000010 -1134.40126988 17 1.128486940619e+03 -7.542176781452e+03 2.827896347978e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 338014 IEndB= 338014 NGot= 939524096 MDV= 939308023 LenX= 939308023 LenY= 939202606 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 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= 939523228 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 165 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 2.20D-14 1.00D-09 XBig12= 4.49D+02 6.93D+00. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 2.20D-14 1.00D-09 XBig12= 1.16D+02 1.29D+00. 162 vectors produced by pass 2 Test12= 2.20D-14 1.00D-09 XBig12= 4.31D-01 6.52D-02. 162 vectors produced by pass 3 Test12= 2.20D-14 1.00D-09 XBig12= 1.68D-04 5.12D-04. 101 vectors produced by pass 4 Test12= 2.20D-14 1.00D-09 XBig12= 3.59D-08 1.53D-05. 8 vectors produced by pass 5 Test12= 2.20D-14 1.00D-09 XBig12= 4.19D-12 2.42D-07. 3 vectors produced by pass 6 Test12= 2.20D-14 1.00D-09 XBig12= 3.11D-15 3.85D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 760 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 265.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 295.022 -10.084 261.553 16.078 2.598 240.078 498.675 -18.830 461.208 16.210 13.988 464.627 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12344.400S Tue Nov 7 21:13:38 2017 -18.80290 -18.74028 -13.98951 -9.96990 -9.96812 -9.96507 -9.92118 -9.91626 -9.91147 -9.91081 -9.90853 -9.90736 -9.90708 -9.90557 -9.90438 -9.90354 -9.90293 -9.90146 -9.90103 -9.90026 -9.89814 -9.89783 -9.89772 -9.89647 -9.89491 -9.89428 -9.89024 -0.97659 -0.91399 -0.83475 -0.78338 -0.77100 -0.76475 -0.72353 -0.71116 -0.67645 -0.67152 -0.66676 -0.66555 -0.66219 -0.63395 -0.63216 -0.60086 -0.57415 -0.54952 -0.54152 -0.53839 -0.53387 -0.52722 -0.51439 -0.50482 -0.48692 -0.46397 -0.45188 -0.44263 -0.44098 -0.42814 -0.42282 -0.41647 -0.41460 -0.40307 -0.39731 -0.39365 -0.39016 -0.38643 -0.38270 -0.37278 -0.37007 -0.36627 -0.36539 -0.36117 -0.35451 -0.34502 -0.33911 -0.33339 -0.32419 -0.32222 -0.31957 -0.31566 -0.31381 -0.30944 -0.30532 -0.30098 -0.29859 -0.29259 -0.29092 -0.28695 -0.27970 -0.26074 -0.23082 -0.22469 -0.21949 -0.21512 -0.21052 -0.20500 -0.19897 -0.16070 -0.04332 -0.03924 -0.03498 -0.03308 -0.02525 -0.02219 0.03767 0.06807 0.07096 0.07927 0.09004 0.09576 0.10023 0.10180 0.10594 0.10737 0.11148 0.11210 0.12034 0.12955 0.13020 0.13594 0.13805 0.13930 0.14000 0.14247 0.14578 0.14908 0.15651 0.15749 0.16097 0.16407 0.16633 0.17161 0.17293 0.17736 0.17966 0.18474 0.19054 0.19280 0.19822 0.20439 0.20910 0.21265 0.22201 0.22710 0.23097 0.23513 0.23608 0.24139 0.24735 0.24901 0.25256 0.25678 0.26015 0.26786 0.27029 0.27358 0.27671 0.28284 0.28620 0.28977 0.29329 0.29930 0.30543 0.30901 0.31793 0.31958 0.32338 0.32638 0.33218 0.34400 0.34883 0.35210 0.35554 0.35869 0.36227 0.36436 0.36635 0.37060 0.37215 0.37403 0.37488 0.38245 0.38656 0.38967 0.39527 0.39980 0.40702 0.40963 0.41181 0.41401 0.42074 0.42129 0.42879 0.43082 0.43385 0.43965 0.44347 0.45096 0.45415 0.46259 0.47193 0.47656 0.48386 0.48793 0.49103 0.50229 0.50456 0.51198 0.51721 0.52689 0.53528 0.54769 0.55951 0.57544 0.57577 0.58712 0.59207 0.60392 0.61566 0.61731 0.62466 0.63168 0.63842 0.65125 0.65586 0.66448 0.66925 0.67945 0.68633 0.69001 0.70605 0.71948 0.73164 0.73677 0.75432 0.77079 0.78929 0.80159 0.81516 0.84754 0.85192 0.87554 0.87875 0.89213 0.89678 0.91685 0.92488 0.92920 0.93391 0.93822 0.94684 0.96141 0.96891 0.97309 0.98289 0.99054 1.00449 1.00816 1.01672 1.02703 1.03929 1.04754 1.06189 1.06663 1.07609 1.08163 1.09451 1.10497 1.12023 1.12418 1.12922 1.13685 1.15946 1.16801 1.17281 1.18782 1.19301 1.20467 1.21824 1.25050 1.26398 1.27781 1.28591 1.29548 1.31575 1.33875 1.34489 1.37704 1.38590 1.39440 1.40775 1.47139 1.49986 1.51577 1.52397 1.53945 1.81694 1.85629 22.28332 22.39227 22.40281 22.48837 22.54627 22.56085 22.56660 22.56941 22.57698 22.58807 22.59406 22.59833 22.61359 22.66065 22.66675 22.67513 22.68805 22.69483 22.70270 22.71695 22.76161 22.78880 22.79196 22.79820 31.53282 41.56772 41.61356 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 50 51 52 53 54 O O N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.478473 -0.344232 -0.081722 -0.085859 0.201061 0.336901 0.387361 0.277530 -0.348692 -0.418721 -0.298017 -0.383202 -0.395928 -0.370438 -0.405298 -0.324600 -0.380700 -0.269208 -0.238872 -0.248988 -0.233205 -0.235682 -0.243921 -0.241673 -0.248727 -0.623197 -0.615059 0.263229 0.210235 0.235746 0.222590 0.205430 0.256805 0.276522 0.279959 0.255613 0.380548 0.204039 0.188807 0.250672 0.229132 0.226198 0.223585 0.222470 0.222628 0.223349 0.224332 0.225529 0.234600 0.192816 0.218389 0.192381 0.223590 0.222370 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 25 26 27 O O N C C C C C C C C C C C C C C C C C C C C C C C C -0.097925 -0.344232 -0.081722 -0.085859 0.201061 0.336901 0.387361 0.277530 -0.085463 0.027259 0.130003 -0.126398 -0.119406 -0.090478 -0.149685 0.068246 -0.130028 -0.040076 -0.012675 -0.025403 -0.010735 -0.013053 -0.020572 -0.017341 -0.023198 0.022608 0.023281 0.00000 6.58501148e-01 6.57380475e-01 5.64388521e-01 2.95021528e+02 -1.00844184e+01 2.61552905e+02 1.60782922e+01 2.59758410e+00 2.40078188e+02 -7.8392 -7.2464 0.0003 0.0004 0.0007 6.5243 15.8619 25.2970 31.4341 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.7628 25.1071 31.3856 32.9205 43.7925 50.2311 57.7647 62.8420 86.4818 94.4702 106.8957 133.4448 171.8903 190.5298 217.6598 228.6770 233.4583 237.3642 242.6984 253.7325 262.8317 279.5342 304.0669 330.4968 342.8481 352.4855 403.8057 405.6606 406.6968 409.4118 434.0688 462.8148 478.2881 492.2403 518.6075 530.0986 579.7134 593.9877 612.2474 615.7677 616.3555 630.1536 637.0031 687.6974 705.8107 707.6486 737.0445 746.5985 757.4603 765.3767 769.6329 794.7331 829.9524 850.3417 858.2994 861.9268 884.3775 897.6423 912.7296 925.7096 932.6248 940.9163 945.2755 967.1750 979.8229 982.0431 986.5693 989.9204 990.4377 995.1786 997.7277 1026.7577 1028.3655 1031.4099 1032.7489 1042.1838 1048.9255 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