Gaussian 09 GINC-KIMIK2132 CBGUSER 000041835 EM64L-G09RevD.01 8-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 348.2243999999997 0 1 AuxInfo=1/0/N:13,9,10,17,22,24,21,16,20,11,25,8,14,15,23,26,12,19,18,27,7,6,4,1,5,3,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,25.1/rA:51OOOOO1NNCCCCCCC3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s9;s6;s1s11;s8;s10;s12;s14;s14;s2s16;s3s18;s15;s17s19;s15;s20;s22;s2s3;s4s23s24;s5s7s23;s8;s9;s9;s10;s10;s6;s11;s11;s12;s13;s13;s13;s16;s17;s20;s21;s22;s1;s24;s25;s25;s4;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24887.inp" -scrdir="/scratch/" chk=000041835.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000041835 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 16 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 19 20 20 21 22 22 23 23 24 24 25 25 12 45 18 25 19 25 26 49 27 8 11 33 27 50 51 9 13 28 10 29 30 14 31 32 12 34 35 15 36 37 38 39 16 17 20 22 18 40 21 41 19 21 23 42 43 24 44 26 27 26 46 47 48 1.427 0.9723 1.3609 1.4423 1.3608 1.4422 1.3629 0.971 1.2427 1.463 1.4544 1.0197 1.3909 1.0145 1.0152 1.5401 1.529 1.0966 1.5362 1.0979 1.0983 1.508 1.0981 1.0975 1.5336 1.095 1.098 1.513 1.0974 1.0944 1.0965 1.096 1.3892 1.3984 1.3841 1.3841 1.3796 1.083 1.3969 1.0869 1.3761 1.3798 1.3948 1.0869 1.0841 1.3949 1.0862 1.3949 1.4562 1.3949 1.0866 1.0961 1.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 18 19 26 8 8 11 27 27 50 6 6 6 9 9 13 8 8 8 10 10 29 9 9 9 14 14 31 6 6 6 12 12 34 1 1 1 11 11 15 8 8 8 37 37 38 10 10 16 12 12 20 14 14 18 14 14 21 2 2 16 3 3 18 15 15 23 17 17 19 15 15 24 20 20 26 22 22 26 2 2 2 3 3 47 4 4 23 5 5 7 1 2 3 4 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 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 25 25 25 26 26 26 27 27 27 45 25 25 49 11 33 33 50 51 51 9 13 28 13 28 28 10 29 30 29 30 30 14 31 32 31 32 32 12 34 35 34 35 35 11 15 36 15 36 36 37 38 39 38 39 39 16 17 17 20 22 22 18 40 40 21 41 41 16 19 19 18 21 21 23 42 42 19 43 43 24 44 44 26 27 27 26 46 46 3 47 48 47 48 48 23 24 24 7 23 23 107.5289 101.0108 101.0088 110.4302 110.7097 109.9897 109.8778 120.9782 122.0748 116.9471 110.9211 109.5441 109.9067 110.4186 108.1726 107.8144 114.9624 108.9351 109.2841 109.0501 107.9286 106.3339 113.8821 108.548 110.6144 108.9101 109.6669 104.8024 110.8379 112.5912 110.728 106.1967 109.5811 106.7144 110.2587 108.2132 106.5248 111.4833 110.576 109.6341 112.5868 110.1917 112.0022 105.8657 108.7901 107.0788 119.2076 119.0783 121.7141 119.2647 119.1795 121.5558 117.0911 122.3176 120.5858 120.0435 120.7375 119.2189 125.9278 112.3153 121.7569 112.331 125.9277 121.7413 119.2292 121.4394 119.3254 117.6532 120.8303 121.5165 119.218 121.4393 119.3422 119.9985 119.1372 120.8643 120.0057 119.6146 120.3797 113.3342 108.6648 108.6501 108.6891 108.6874 108.7267 120.8776 119.1292 119.9929 120.9905 121.3344 117.6689 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 45 45 45 25 25 18 18 18 25 25 19 19 19 49 49 11 11 11 33 33 33 8 8 8 33 33 33 50 50 51 51 6 6 6 13 13 13 28 28 28 6 6 6 9 9 9 28 28 28 8 8 8 29 29 29 30 30 30 9 9 31 31 32 32 6 6 6 34 34 34 35 35 35 1 1 11 11 36 36 10 10 17 17 10 10 16 16 12 12 22 22 12 12 20 20 14 14 40 40 14 14 41 41 2 2 16 16 3 3 18 18 15 15 42 42 15 15 44 44 20 20 27 27 20 20 26 26 22 22 46 46 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 12 12 12 18 18 25 25 25 19 19 25 25 25 26 26 8 8 8 8 8 8 11 11 11 11 11 11 27 27 27 27 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 22 22 22 22 18 18 18 18 21 21 21 21 19 19 19 19 21 21 21 21 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 26 26 26 26 11 15 36 16 19 3 47 48 18 21 2 47 48 23 24 9 13 28 9 13 28 12 34 35 12 34 35 5 23 5 23 10 29 30 10 29 30 10 29 30 37 38 39 37 38 39 37 38 39 14 31 32 14 31 32 14 31 32 16 17 16 17 16 17 1 15 36 1 15 36 1 15 36 20 22 20 22 20 22 18 40 18 40 21 41 21 41 23 42 23 42 24 44 24 44 2 19 2 19 19 43 19 43 3 21 3 21 17 43 17 43 26 27 26 27 26 46 26 46 4 24 4 24 5 7 5 7 4 23 4 23 -58.5309 179.3004 61.4868 -179.958 -0.0307 0.0435 -120.8915 120.9659 0.0183 179.9488 -0.0389 120.8824 -120.9402 0.4347 -179.7567 -177.4316 60.4248 -57.8577 60.945 -61.1985 -179.481 179.9621 -61.246 58.1287 -58.3487 60.4432 179.8179 -0.4651 -179.5732 179.4802 0.3721 55.3703 178.0759 -66.1371 177.0028 -60.2917 55.4954 -65.2364 57.4691 173.2562 -73.8833 168.1817 49.0972 163.6732 45.7383 -73.3463 45.6924 -72.2425 168.6729 62.782 -175.7241 -61.2595 -59.8618 61.6321 176.0967 -174.9767 -53.4828 60.9818 -89.996 89.987 148.7113 -31.3057 34.555 -145.462 179.7713 -60.0099 62.2291 57.1839 177.4027 -60.3582 -57.726 62.4928 -175.2682 33.5928 -146.345 -87.8226 92.2396 149.3974 -30.5404 179.9999 -0.8553 0.0173 179.1622 -179.9963 -0.1362 -0.0137 179.8464 -179.9379 0.964 -0.0017 -179.0997 179.9479 0.2081 0.0115 -179.7283 179.9077 -0.0132 0.7472 -179.1737 0.0052 179.9757 -179.857 0.1135 0.0085 -179.9253 179.9393 0.0055 -179.9256 0.1041 -0.0012 -179.9715 -0.0118 179.9498 179.1055 -0.9329 -0.0079 -179.939 179.7374 -0.1937 179.8223 0.0153 -0.1386 -179.9456 -89.1091 89.9957 90.8521 -90.0431 -179.8157 -0.0054 0.1148 179.9252 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 285 306 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 51 51 51 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= 22155 NPrTT= 113214 LenC2= 19056 LenP2D= 58374. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 4.56D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 285 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00163 0.00241 0.00287 0.00307 0.00369 0.00402 0.00723 0.00946 0.01141 0.01304 0.01538 0.01664 0.01688 0.01919 0.01971 0.02032 0.02103 0.02116 0.02144 0.02159 0.02183 0.02197 0.02207 0.02218 0.02236 0.02252 0.02277 0.02295 0.02346 0.02361 0.02757 0.03253 0.03655 0.03893 0.04280 0.04679 0.04816 0.04969 0.05292 0.05454 0.05530 0.05563 0.05652 0.05862 0.06279 0.07831 0.08269 0.08538 0.09188 0.09222 0.09485 0.09613 0.09677 0.11595 0.11805 0.12209 0.12710 0.12874 0.14306 0.14520 0.15639 0.15807 0.15933 0.15979 0.15992 0.16002 0.16005 0.16055 0.16059 0.16323 0.16424 0.17439 0.18528 0.19676 0.20563 0.21096 0.21824 0.22210 0.22515 0.22732 0.23246 0.23565 0.23846 0.23971 0.24491 0.24649 0.24853 0.25103 0.27035 0.27600 0.28437 0.29192 0.29400 0.29971 0.30901 0.31086 0.32984 0.33459 0.33804 0.33850 0.33892 0.33961 0.33968 0.33989 0.34023 0.34071 0.34079 0.34110 0.34154 0.34268 0.34714 0.35153 0.35194 0.35239 0.35334 0.35373 0.35595 0.35817 0.37110 0.37460 0.37987 0.39866 0.40913 0.42234 0.42562 0.43088 0.43796 0.44106 0.44869 0.45033 0.45278 0.45612 0.46345 0.46456 0.47273 0.47781 0.48123 0.48607 0.49218 0.49468 0.51244 0.52894 0.58245 0.59586 0.82575 0.91740 1.89974 RFO step: Lambda=-3.58217207D-08. 1 2 0.00082449 0.00000040 0.00000013 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 R51 R52 R53 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 D128 D129 D130 D131 2.80171 1.87663 2.70634 2.82158 2.69357 2.79414 2.59783 1.96839 2.45627 2.81416 2.78255 1.94732 2.58957 1.92844 1.93528 2.92716 2.93403 2.09370 2.94195 2.09511 2.09802 2.87642 2.09233 2.08594 2.93127 2.12397 2.09289 2.86685 2.10564 2.08991 2.09023 2.09307 2.69722 2.68197 2.66265 2.68587 2.63209 2.06576 2.68999 2.07132 2.66111 2.63969 2.68499 2.07234 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-3.08258 0.05846 0.01258 -3.12956 -3.10660 -0.02487 0.00370 3.08543 3.09270 -0.01869 -0.01809 -3.12948 3.12497 0.02379 -0.03572 -3.13690 0.01076 -3.12774 -3.13029 0.01439 -0.01029 -3.10785 3.09723 -0.00033 -3.10605 0.03247 -0.01699 3.12153 0.03134 -3.12413 -3.04949 0.07823 -0.00364 -3.11474 3.10782 -0.00328 3.08059 -0.05254 -0.04801 3.10205 -2.95195 0.20714 0.17599 -2.94811 -3.09433 0.03912 0.01791 -3.13182 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000009 0.002802 0.000824 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.919649e-08 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 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 19 20 20 21 22 22 23 23 24 24 25 25 12 45 18 25 19 25 26 49 27 8 11 33 27 50 51 9 13 28 10 29 30 14 31 32 12 34 35 15 36 37 38 39 16 17 20 22 18 40 21 41 19 21 23 42 43 24 44 26 27 26 46 47 48 1.4826 0.9931 1.4321 1.4931 1.4254 1.4786 1.3747 1.0416 1.2998 1.4892 1.4725 1.0305 1.3703 1.0205 1.0241 1.549 1.5526 1.1079 1.5568 1.1087 1.1102 1.5221 1.1072 1.1038 1.5512 1.124 1.1075 1.5171 1.1143 1.1059 1.1061 1.1076 1.4273 1.4192 1.409 1.4213 1.3928 1.0932 1.4235 1.0961 1.4082 1.3969 1.4208 1.0966 1.093 1.4026 1.0974 1.442 1.4869 1.4183 1.0936 1.1073 1.1 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 18 19 26 8 8 11 27 27 50 6 6 6 9 9 13 8 8 8 10 10 29 9 9 9 14 14 31 6 6 6 12 12 34 1 1 1 11 11 15 8 8 8 37 37 38 10 10 16 12 12 20 14 14 18 14 14 21 2 2 16 3 3 18 15 15 23 17 17 19 15 15 24 20 20 26 22 22 26 2 2 2 3 3 47 4 4 23 5 5 7 1 2 3 4 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 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 25 25 25 26 26 26 27 27 27 45 25 25 49 11 33 33 50 51 51 9 13 28 13 28 28 10 29 30 29 30 30 14 31 32 31 32 32 12 34 35 34 35 35 11 15 36 15 36 36 37 38 39 38 39 39 16 17 17 20 22 22 18 40 40 21 41 41 16 19 19 18 21 21 23 42 42 19 43 43 24 44 44 26 27 27 26 46 46 3 47 48 47 48 48 23 24 24 7 23 23 108.6181 104.3728 104.6456 106.3037 115.501 111.7422 112.6507 115.9442 124.8327 117.8298 110.8309 113.3362 105.8418 110.6801 107.5958 108.2478 114.393 107.9849 109.3839 109.6865 108.505 106.608 113.0418 108.3069 108.0484 110.3132 109.2272 107.7435 112.6664 113.3875 108.7054 106.8062 108.4913 106.5105 108.3816 106.8224 109.5741 115.5222 108.1151 108.3333 111.3353 111.2601 110.6561 107.6611 108.0889 107.6843 118.7935 121.5559 119.5983 121.4728 119.9707 118.5324 117.4268 119.9709 122.5933 122.2747 119.0534 118.6719 127.5114 109.8301 122.6252 110.4428 128.2152 121.2853 121.4265 118.4767 120.0077 116.7653 121.8282 121.4063 121.528 119.3307 119.1192 119.0133 123.696 117.2863 120.0343 121.8668 118.0768 107.2007 108.4754 109.1473 109.5344 109.1474 113.1606 122.2387 118.357 119.4027 119.072 120.2669 120.6535 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 45 45 45 25 25 18 18 18 25 25 19 19 19 49 49 11 11 11 33 33 33 8 8 8 33 33 33 50 50 51 51 6 6 6 13 13 13 28 28 28 6 6 6 9 9 9 28 28 28 8 8 8 29 29 29 30 30 30 9 9 31 31 32 32 6 6 6 34 34 34 35 35 35 1 1 11 11 36 36 10 10 17 17 10 10 16 16 12 12 22 22 12 12 20 20 14 14 40 40 14 14 41 41 2 2 16 16 3 3 18 18 15 15 42 42 15 15 44 44 20 20 27 27 20 20 26 26 22 22 46 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 12 12 12 18 18 25 25 25 19 19 25 25 25 26 26 8 8 8 8 8 8 11 11 11 11 11 11 27 27 27 27 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 22 22 22 22 18 18 18 18 21 21 21 21 19 19 19 19 21 21 21 21 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 26 26 26 11 15 36 16 19 3 47 48 18 21 2 47 48 23 24 9 13 28 9 13 28 12 34 35 12 34 35 5 23 5 23 10 29 30 10 29 30 10 29 30 37 38 39 37 38 39 37 38 39 14 31 32 14 31 32 14 31 32 16 17 16 17 16 17 1 15 36 1 15 36 1 15 36 20 22 20 22 20 22 18 40 18 40 21 41 21 41 23 42 23 42 24 44 24 44 2 19 2 19 19 43 19 43 3 21 3 21 17 43 17 43 26 27 26 27 26 46 26 46 4 24 4 24 5 7 5 7 4 23 4 -52.4937 -177.5789 65.2746 171.2425 -10.8322 17.963 -100.2323 136.0587 11.8685 -170.8774 -18.3148 99.1902 -136.4105 -3.7674 175.7549 -156.0047 78.8496 -39.6339 73.4848 -51.6608 -170.1444 -176.0986 -54.6323 63.6182 -46.0253 75.4409 -166.3085 0.1807 179.1856 -166.0001 13.0048 55.3498 177.7686 -66.5873 -178.0206 -55.6018 60.0423 -59.9324 62.4865 178.1306 -53.8456 -173.9427 66.3856 -179.0723 60.8306 -58.8411 63.2378 -56.8593 -176.531 54.2113 176.7645 -66.7851 -67.2769 55.2763 171.7267 176.6278 -60.819 55.6314 -96.4407 80.9166 142.1316 -40.5111 23.885 -158.7577 -178.1134 -58.3381 63.1908 56.7518 176.5271 -61.944 -57.7072 62.0682 -176.4029 53.3416 -124.8469 -67.2837 114.5278 171.3047 -6.8837 175.734 -3.2021 -1.6762 179.3877 -176.6165 3.3522 0.72 -179.3113 -178.0021 -1.4347 0.2117 176.7791 177.2055 -1.0649 -1.0359 -179.3063 179.0467 1.364 -2.0472 -179.7298 0.618 -179.2059 -179.3508 0.8253 -0.5895 -178.0652 177.4565 -0.0191 -177.9631 1.8616 -0.974 178.8507 1.7944 -178.9948 -174.7212 4.4896 -0.2071 -178.4626 178.0668 -0.1887 176.5105 -3.0069 -2.7506 177.732 -169.1487 11.8584 10.0747 -168.9183 -177.2979 2.2383 1.023 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 348.2243999999997 AuxInfo=1/0/N:13,9,10,17,22,24,21,16,20,11,25,8,14,15,23,26,12,19,18,27,7,6,4,1,5,3,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,25.1/rA:51OOOOO1NNCCCCCCC3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s9;s6;s1s11;s8;s10;s12;s14;s14;s2s16;s3s18;s15;s17s19;s15;s20;s22;s2s3;s4s23s24;s5s7s23;s8;s9;s9;s10;s10;s6;s11;s11;s12;s13;s13;s13;s16;s17;s20;s21;s22;s1;s24;s25;s25;s4;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2031107 0.1571161 0.1077796 -14.01982 -13.98568 -10.02017 -10.00435 -9.96461 -9.96315 -9.96156 -9.95126 -9.92703 -9.92020 -9.90743 -9.90594 -9.90451 -9.90012 -9.89967 -9.89878 -9.89753 -9.89669 -9.89486 -9.89458 -9.88884 -9.88511 -1.07758 -0.98996 -0.98801 -0.96044 -0.95220 -0.85029 -0.82746 -0.80037 -0.78761 -0.73482 -0.71383 -0.69947 -0.69481 -0.68823 -0.66283 -0.64113 -0.62598 -0.59964 -0.59202 -0.58024 -0.57813 -0.55579 -0.54613 -0.53243 -0.52570 -0.50777 -0.48619 -0.48328 -0.47732 -0.47519 -0.47020 -0.45276 -0.44576 -0.43776 -0.42994 -0.41836 -0.41530 -0.40209 -0.39624 -0.39466 -0.39009 -0.37994 -0.37910 -0.36712 -0.36548 -0.36105 -0.35831 -0.35460 -0.35126 -0.35052 -0.34786 -0.34097 -0.33364 -0.33031 -0.32349 -0.31839 -0.31726 -0.31600 -0.29425 -0.29051 -0.28830 -0.28433 -0.27647 -0.27096 -0.23490 -0.23130 -0.22409 -0.22185 -0.20238 -0.18780 -0.18273 -0.17800 -0.03456 -0.03353 -0.03078 -0.02009 -0.01656 0.03662 0.03969 0.04872 0.05587 0.06084 0.07310 0.08241 0.08459 0.09320 0.10055 0.10227 0.10488 0.10865 0.11239 0.11854 0.12596 0.12919 0.13371 0.14275 0.14590 0.14768 0.15143 0.15526 0.15784 0.15930 0.16671 0.16937 0.17106 0.17282 0.17408 0.18214 0.19144 0.19651 0.19927 0.20405 0.20941 0.21259 0.22008 0.22275 0.22494 0.22850 0.23069 0.23745 0.24183 0.24383 0.25569 0.26384 0.26577 0.27101 0.28184 0.29162 0.29363 0.30280 0.30467 0.30937 0.31558 0.31923 0.32055 0.32386 0.33137 0.33802 0.34209 0.34971 0.35870 0.36385 0.36796 0.37431 0.37856 0.38005 0.38351 0.38871 0.39336 0.39672 0.39747 0.39972 0.40729 0.41045 0.41537 0.42059 0.42218 0.42608 0.43058 0.43222 0.44246 0.44743 0.46165 0.46369 0.47031 0.47066 0.47961 0.48875 0.49139 0.50032 0.50689 0.51577 0.52013 0.52148 0.53080 0.53737 0.54298 0.55838 0.56545 0.57293 0.59047 0.59827 0.60609 0.61958 0.62830 0.63838 0.64986 0.65910 0.66339 0.66831 0.68029 0.68739 0.72693 0.72801 0.74079 0.74269 0.75985 0.76704 0.76764 0.78393 0.78621 0.79603 0.80527 0.80606 0.80932 0.81969 0.83281 0.83710 0.85130 0.86262 0.86793 0.87921 0.90754 0.92391 0.92412 0.93832 0.94789 0.95004 0.95594 0.96929 0.97845 0.98366 0.99622 1.00732 1.01131 1.02358 1.03041 1.04103 1.04947 1.06209 1.06301 1.07518 1.07821 1.09508 1.09797 1.10525 1.12739 1.13475 1.13950 1.15400 1.15532 1.16849 1.18535 1.19395 1.20841 1.22149 1.23499 1.25465 1.29159 1.30733 1.33381 1.34175 1.35597 1.37581 1.40284 1.46297 1.49806 1.50218 1.61489 1.68985 1.73684 1.77791 1.78455 1.81295 22.30177 22.31580 22.46790 22.51183 22.53077 22.54781 22.55963 22.58118 22.59789 22.62304 22.62550 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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 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 1 5.7887 -2.7648 1.4463 6.5761 -191.7137 -127.7990 -157.1460 4.8753 0.7483 4.9320 -32.8275 31.0873 1.7402 4.8753 0.7483 4.9320 184.1419 36.1099 15.5238 -29.3758 -54.4071 -40.3771 4.9920 -5.7207 32.0130 13.2453 -7701.7511 -4625.7979 -1447.8296 229.6052 33.3516 103.9709 53.1596 -21.3595 64.9275 -2166.5539 -1473.4438 -1011.9629 -53.1401 -26.0246 79.7247 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348.2243999999997 AuxInfo=1/0/N:13,9,10,17,22,24,21,16,20,11,25,8,14,15,23,26,12,19,18,27,7,6,4,1,5,3,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,25.1/rA:51OOOOO1NNCCCCCCC3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s9;s6;s1s11;s8;s10;s12;s14;s14;s2s16;s3s18;s15;s17s19;s15;s20;s22;s2s3;s4s23s24;s5s7s23;s8;s9;s9;s10;s10;s6;s11;s11;s12;s13;s13;s13;s16;s17;s20;s21;s22;s1;s24;s25;s25;s4;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2049028 0.1539755 0.1128785 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= 312 313 313 313 313 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 22155 NPrTT= 113214 LenC2= 19127 LenP2D= 58603. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 4.73D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 314 314 314 314 314 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1259.95086459911 -1259.93440210658 0.016462492531 -1260.31193136440 -0.377529257819 -1259.89849350912 0.413437855273 -1260.43896574202 -0.540472232893 -1260.47977683267 -0.040811090652 -1260.48430110085 -0.004524268183 -1260.48459162795 -0.000290527099 -1260.48460728687 -0.000015658923 -1260.48468817273 -0.000080885862 -1260.48468719862 0.000000974111 -1260.48468925515 -0.000002056525 -1260.48468937988 -0.000000124736 -1260.48468942120 -0.000000041320 -1260.48468942650 -0.000000005292 -1260.48468942687 -0.000000000373 -1260.48468942696 -0.000000000095 -1260.48468942694 0.000000000028 -1260.48468943 18 1.256667724018e+03 -8.049401335261e+03 2.979578937380e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1302892477. IVT= 326476 IEndB= 326476 NGot= 4160749568 MDV= 2874087812 LenX= 2874087812 LenY= 2873986247 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= 50721 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.27746841e+00 -1.08776727e+00 5.69007527e-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 8 8 8 8 8 7 7 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 -0.016150242 0.012949223 0.017315119 -0.021446448 0.013688598 0.011039424 0.004296115 0.023341841 0.011817340 0.000508872 0.011281246 -0.028714778 -0.039089829 0.012859835 0.007500672 -0.000754345 0.015855855 0.002064854 0.006416232 -0.003674475 -0.006912274 0.012094178 -0.010218387 -0.007242927 -0.003046705 0.000878393 -0.000092241 -0.000859941 0.001355971 -0.008133818 -0.014203997 0.000613950 -0.003924270 0.004513299 0.010597809 -0.013300278 0.017051159 -0.005223390 0.009180445 0.002521086 -0.025813548 -0.016201534 -0.000789036 -0.030315949 0.020072951 -0.013613345 0.006935076 0.006045616 0.005335582 -0.000706418 -0.000435986 -0.002413471 -0.042866719 -0.022812019 0.029407536 -0.025396563 -0.020766694 0.000786441 0.009043862 0.006308618 0.015394124 0.002805087 -0.001251772 -0.000730404 0.004741635 -0.014331231 0.014957735 -0.012523520 0.003429349 0.002617448 -0.005380675 -0.015836219 -0.019464015 0.060480336 0.038902904 0.002109222 -0.011486442 0.002263440 0.015726441 0.022711125 0.013661732 -0.002444771 0.007880097 0.001611438 0.005364290 -0.000250842 0.003276372 -0.001634458 -0.007917192 -0.003177979 0.005748664 -0.002121395 -0.003805002 -0.006611078 -0.001807724 0.002238019 -0.001213468 -0.006909844 -0.009004732 0.001203493 -0.012020822 0.010706652 0.000994864 0.006010085 0.000347458 0.005065033 -0.007800041 -0.012058616 -0.003807987 -0.000539153 0.004953797 0.007034156 -0.002465534 0.001339926 -0.003379172 -0.004924703 -0.004208175 -0.006572265 -0.005528520 -0.001321012 0.002579949 -0.003689208 -0.003422108 -0.001910925 -0.003400042 0.004285003 0.005377225 0.004285895 0.000855515 0.000906919 -0.005273537 -0.001853550 -0.000571941 -0.012412966 0.013148899 -0.000584740 0.003534833 -0.005345464 0.000558980 -0.001049369 0.007337602 -0.002024983 0.005854940 -0.004504716 -0.005930653 0.016354769 0.006596866 -0.006544468 0.002875439 0.003045886 0.007223641 -0.005218925 -0.000688498 0.060480336 0.012430549 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1260.54900422999 -1260.54901274665 -0.000008516664 -1260.54901257007 0.000000176584 -1260.54901282541 -0.000000255345 -1260.54901283407 -0.000000008665 -1260.54901283765 -0.000000003580 -1260.54901283798 -0.000000000330 -1260.54901283803 -0.000000000048 -1260.54901283807 -0.000000000034 -1260.54901284 9 1.254507109495e+03 -8.035541540842e+03 2.973955521880e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1302892477. IVT= 326476 IEndB= 326476 NGot= 4160749568 MDV= 2874087812 LenX= 2874087812 LenY= 2873986247 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= 50721 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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-9.933544 -9.931684 -9.923334 -9.921592 -9.919712 -9.915247 -9.913952 -9.913387 -9.911952 -9.910288 -9.900515 -9.899551 -9.897490 -9.891773 -1.039096 -0.964599 -0.955332 -0.934834 -0.932290 -0.832792 -0.829873 -0.796270 -0.778558 -0.731603 -0.709494 -0.696000 -0.694183 -0.684943 -0.659829 -0.636139 -0.624159 -0.591856 -0.585858 -0.575088 -0.572444 -0.552197 -0.549195 -0.527815 -0.522005 -0.492810 -0.480019 -0.474178 -0.471350 -0.470628 -0.464682 -0.449477 -0.442831 -0.438834 -0.419662 -0.419025 -0.407055 -0.403094 -0.402313 -0.393345 -0.386602 -0.383978 -0.378163 -0.376237 -0.368441 -0.363647 -0.361890 -0.359296 -0.351013 -0.341514 -0.337173 -0.335124 -0.327152 -0.323987 -0.320259 -0.317932 -0.316396 -0.310582 -0.297610 -0.291589 -0.289166 -0.283204 -0.280192 -0.273778 -0.233785 -0.231229 -0.228396 -0.226428 -0.214420 -0.194665 -0.188834 -0.177061 -0.073411 -0.046652 -0.037585 -0.032073 0.007310 0.011650 0.034245 0.036897 0.052740 0.058662 0.073521 0.079489 0.085937 0.090709 0.093838 0.095703 0.102991 0.106848 0.113018 0.115808 0.119320 0.123558 0.126794 0.135029 0.140155 0.142841 0.145419 0.148361 0.151006 0.156092 0.157109 0.162936 0.165108 0.169589 0.171744 0.182293 0.185646 0.188319 0.191195 0.192481 0.199316 0.207568 0.210315 0.213683 0.215349 0.221889 0.226080 0.228369 0.232455 0.237898 0.243629 0.250324 0.257898 0.268821 0.271636 0.277610 0.278974 0.290627 0.294250 0.297885 0.299713 0.302192 0.313182 0.319598 0.323363 0.330638 0.333835 0.337758 0.343785 0.351445 0.353627 0.358920 0.362013 0.364469 0.373538 0.376261 0.379599 0.381178 0.387509 0.389064 0.394080 0.396943 0.403764 0.406505 0.409766 0.411504 0.421691 0.424203 0.430699 0.433976 0.437084 0.446568 0.450929 0.452055 0.465937 0.474418 0.483655 0.490180 0.502223 0.504436 0.508830 0.516780 0.519810 0.534896 0.541439 0.549949 0.558814 0.566440 0.581800 0.594508 0.599901 0.602714 0.624851 0.631499 0.634711 0.643082 0.658003 0.662095 0.668211 0.699738 0.704995 0.721969 0.729383 0.740312 0.749628 0.756540 0.765502 0.767730 0.777522 0.790757 0.801913 0.816474 0.821829 0.824151 0.831711 0.846258 0.856745 0.878430 0.899062 0.905213 0.913092 0.927771 0.934949 0.940579 0.949806 0.952103 0.957518 0.970852 0.980899 0.991119 0.995548 1.007869 1.015923 1.021793 1.026471 1.043031 1.054744 1.059100 1.066713 1.070063 1.076714 1.083590 1.102161 1.128297 1.132181 1.140185 1.142169 1.151383 1.164468 1.173151 1.178646 1.187688 1.199054 1.213816 1.234101 1.259327 1.291118 1.297931 1.330733 1.350085 1.382706 1.387428 1.411741 1.436547 1.486877 1.522172 1.570213 1.686210 1.726769 1.741999 1.772240 1.784593 22.289427 22.294284 22.446475 22.499206 22.509183 22.535887 22.557813 22.572912 22.587962 22.611675 22.621043 22.647554 22.652041 22.657117 22.678948 22.682450 22.707882 22.728366 22.788679 22.802351 31.482013 31.523250 41.509238 41.518785 41.538135 41.552638 41.567728 29.116800 29.116425 29.118350 29.115885 29.117705 22.044930 22.048664 15.959740 15.957654 15.953583 15.953902 15.955940 15.959034 15.959993 15.957807 15.955172 15.955807 15.953280 15.952629 15.955394 15.953223 15.954685 15.954119 15.954016 15.957456 15.956850 15.956540 2.305573 2.390692 2.813799 2.602449 2.501364 1.732203 2.150720 1.561952 1.578950 1.506281 1.650811 1.688219 1.636133 1.668562 1.547914 1.689949 1.763966 1.609606 1.619374 1.583578 1.606291 1.547735 1.546755 1.473656 1.546258 1.498286 1.379274 1.481821 1.459359 1.478169 1.432316 1.432767 1.449418 1.545894 1.341751 1.371368 1.414016 1.407370 1.330923 1.217097 1.378043 1.286286 1.346303 1.515630 1.709587 1.453386 1.457229 1.199455 1.356062 2.279084 1.461088 1.480027 1.560765 1.485718 1.519942 1.612811 2.046947 1.311077 1.477295 1.561862 1.698104 1.774554 1.722702 1.480867 2.037058 1.278857 1.415856 2.202271 2.475358 1.855281 1.738281 1.717562 1.742501 1.504573 1.664769 1.698490 1.924325 2.006169 2.198830 1.566968 1.572214 1.790837 1.599763 1.172581 1.487983 1.302934 1.397687 1.504949 1.458846 1.625625 1.208859 1.409521 1.427963 1.600180 1.336590 1.419270 1.397756 1.336614 1.350912 1.553181 1.424774 1.829779 1.342148 1.538681 1.635052 1.621702 1.441820 1.627876 1.538914 1.676095 1.744464 1.579191 1.529198 1.432520 1.268197 1.343982 1.490686 1.663881 1.362609 1.620577 1.674078 1.805743 1.483840 1.577093 1.457260 1.563549 1.431427 1.714722 1.382350 1.643030 1.544525 1.645914 1.481028 1.382179 1.571760 1.547515 1.473123 1.895145 1.874647 1.743043 1.455113 1.772326 1.995686 1.997688 1.917346 1.768487 1.858814 1.970603 2.130447 1.877625 2.003476 2.201494 1.886405 1.658043 2.091788 1.986022 2.187953 2.007623 2.046217 1.974434 2.101947 2.225128 2.176037 2.102682 2.554293 2.006865 2.247796 2.022757 2.069576 1.931683 1.796584 2.160325 2.068521 1.970447 2.104449 2.211153 2.005380 2.029966 2.340845 2.377373 2.237353 2.476955 2.396153 2.749167 3.035523 2.347110 2.398497 2.290005 2.308679 2.541013 2.294575 2.451251 2.292923 2.272128 2.447241 2.432182 2.410096 2.499091 2.447485 2.457267 2.538169 2.380982 2.494844 2.575251 2.677844 2.650235 2.623824 2.861856 2.713815 2.713396 3.052519 2.923621 2.714004 2.778868 2.938092 2.934324 2.772543 2.837579 2.902968 2.832221 2.830717 2.962000 2.938311 2.832871 2.914565 2.819849 2.702372 2.843085 2.825561 2.850859 2.690888 2.736596 2.798716 2.879100 2.929962 2.843718 2.764958 2.873218 2.847681 2.715224 2.806774 2.820401 2.872837 2.775476 2.740123 2.803617 2.909689 2.783889 2.868661 2.953507 3.098957 2.844474 2.843493 3.551478 2.962464 2.966486 3.041062 3.102594 3.771743 5.197915 4.809366 5.240994 5.540584 5.118887 57.407581 57.408653 57.392085 57.411059 57.410304 57.409203 57.410818 57.407123 57.404624 57.398936 57.406922 57.389766 57.396581 57.387228 57.384114 57.385577 57.398444 57.399982 57.386658 57.387496 80.072314 80.071695 105.849233 105.844634 105.837767 105.842873 105.846347 1.254507109495D+03 PT26132.100S Tue May 9 00:39:53 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 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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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 1.13240 0.85940 0.94731 0.93249 1.26229 1.20112 0.95995 0.49056 0.43649 0.22322 1.13238 0.85932 0.94411 0.92758 1.12252 1.16413 1.12387 0.39255 0.35666 0.32277 1.13242 0.85925 0.95440 0.91100 1.08018 1.16999 1.15423 0.28620 0.37246 0.33788 1.13230 0.85943 0.94691 0.89909 1.21958 1.07345 1.16360 0.47077 0.23768 0.40147 1.13246 0.85930 0.95788 0.88986 1.10947 1.20235 1.08251 0.38602 0.40392 0.34757 1.15933 0.83102 0.82818 0.77433 0.90684 1.12529 1.01760 0.11263 0.31957 0.24356 1.15911 0.83124 0.82460 0.75162 1.07250 0.99419 1.07975 0.35136 0.23149 0.35138 1.17439 0.81412 0.73181 0.54982 0.77596 0.90055 0.90088 0.00145 0.10578 0.07485 1.17434 0.81413 0.72619 0.62913 0.90336 0.86884 0.87237 0.20495 0.11583 0.10730 1.17425 0.81417 0.72010 0.70273 0.94454 0.84618 0.88702 0.22236 0.08022 0.15044 1.17435 0.81417 0.73198 0.63989 0.85990 0.93405 0.83213 0.07212 0.21867 0.12998 1.17444 0.81393 0.73545 0.66600 0.86464 0.92128 0.75962 0.09204 0.21085 0.06992 1.17426 0.81428 0.72441 0.69635 0.91525 0.87632 0.91101 0.23624 0.15349 0.21601 1.17442 0.81395 0.75479 0.41463 0.90125 0.84896 0.82167 -0.28365 0.00060 0.04233 1.17432 0.81398 0.75294 0.37491 0.82153 0.90269 0.88494 0.08549 -0.28940 -0.14726 1.17431 0.81388 0.74816 0.56908 0.95694 0.84755 0.83647 0.21529 0.16033 0.16726 1.17437 0.81408 0.74762 0.56644 0.92288 0.85037 0.84017 0.11542 0.17777 0.20465 1.17439 0.81386 0.76898 0.32218 0.82847 0.87813 0.85396 -0.01536 0.06138 0.10563 1.17438 0.81394 0.76993 0.33252 0.95590 0.78408 0.82442 0.00546 0.08410 0.09849 1.17435 0.81385 0.74719 0.59631 0.79126 0.92493 0.90216 0.25323 0.14374 0.18337 1.17433 0.81414 0.74747 0.54226 0.92909 0.85971 0.84168 0.13885 0.14437 0.14361 1.17442 0.81400 0.75492 0.55770 0.78243 0.93830 0.88341 0.21732 0.20762 0.11802 1.17424 0.81398 0.74290 0.44557 0.86099 0.88391 0.89614 0.15686 -0.02572 -0.11434 1.17433 0.81409 0.74957 0.54211 0.82260 0.90068 0.90990 0.23423 0.03259 0.16749 1.17462 0.81398 0.77588 0.61495 0.67536 0.94664 0.86813 0.06169 0.16398 0.09925 1.17447 0.81387 0.77410 0.36145 0.79108 0.90571 0.82459 0.14646 0.01479 0.08329 1.17456 0.81396 0.79100 0.23805 0.77598 0.91129 0.78980 0.09950 0.12720 0.08291 0.51768 0.25965 0.51351 0.28737 0.51327 0.28682 0.51277 0.28253 0.51129 0.25638 0.50467 0.25559 0.51330 0.31648 0.51474 0.24746 0.51763 0.28970 0.51129 0.27169 0.50942 0.27102 0.50977 0.28547 0.50859 0.17961 0.51536 0.24383 0.51418 0.22553 0.51100 0.23922 0.51639 0.25767 0.49002 0.17689 0.51121 0.23546 0.51381 0.25244 0.51487 0.24586 0.43606 0.18046 0.48847 0.18330 0.47721 0.12594 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 O O O O O N N 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 -0.445217 -0.345894 -0.258004 -0.404278 -0.371335 -0.318344 -0.647245 -0.029599 -0.416449 -0.542012 -0.407250 -0.308173 -0.717620 0.511049 0.625876 -0.489271 -0.413772 0.208389 0.156779 -0.530383 -0.335513 -0.448133 0.165488 -0.347598 -0.194472 0.110178 0.195747 0.222664 0.199121 0.199915 0.204702 0.232329 0.239747 0.170215 0.237795 0.192669 0.217020 0.219561 0.204752 0.311798 0.240809 0.260288 0.249778 0.225936 0.333084 0.253328 0.233742 0.239264 0.383473 0.328225 0.396843 0.00000 2.16777457e+00 -1.61132361e+00 1.69038153e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.5099 -4.0956 4.2965 8.0990 -178.3821 -142.9301 -158.2272 7.8949 -8.3250 12.1897 -18.5356 16.9164 1.6192 7.8949 -8.3250 12.1897 115.2115 1.2071 66.8159 -7.7583 -47.7173 1.6245 30.6623 -5.3277 50.8962 -21.4287 -6766.4742 -4626.8608 -1983.0128 213.6574 -749.6499 251.8843 104.8841 -657.4854 2.8133 -2054.0873 -1592.6726 -1049.0310 73.9610 -265.1297 137.1175 0 -1260.5490128 4.0E-9 9.252E-6 -13.7807612,12.5769026,1.2038586,5.869655,-6.1893993,9.0627604 C01 [X(C20H24N2O5)] 2.1677746 -1.6113236 1.6903815 @ -0.000004298 0.000008839 -0.000012531 -0.000006267 0.000005536 0.000010133 0.000008659 0.000015877 0.000022457 -0.000002737 -0.000027341 -0.000017653 -0.000013760 0.000029238 -0.000018761 0.000008480 -0.000018487 0.000006992 -0.000001584 0.000031391 -0.000001963 -0.000002183 0.000003165 0.000001818 -0.000001461 0.000001160 0.000010745 -0.000000236 -0.000005828 0.000010983 0.000000257 -0.000000808 -0.000009182 -0.000005306 -0.000005730 0.000005284 -0.000007107 -0.000004271 -0.000005045 0.000007281 -0.000001220 -0.000003457 -0.000008569 0.000000540 0.000002777 0.000000192 -0.000000169 0.000001618 -0.000006265 -0.000005210 -0.000003144 -0.000012201 -0.000005833 -0.000008651 0.000012047 -0.000009292 -0.000009772 -0.000011898 -0.000003461 0.000007859 -0.000004982 0.000000873 0.000009010 -0.000001708 -0.000000710 -0.000000093 -0.000006323 0.000004827 -0.000027226 0.000004209 0.000012379 0.000000796 0.000002389 -0.000009055 -0.000009516 0.000001480 0.000002232 -0.000003154 0.000026327 -0.000022534 0.000027122 0.000004319 -0.000001044 -0.000002226 0.000003178 0.000000671 0.000000291 -0.000004805 0.000004283 0.000003019 0.000002448 -0.000002594 -0.000001001 -0.000001068 0.000004697 -0.000007610 -0.000002097 0.000005356 -0.000007519 0.000006271 -0.000002657 -0.000000884 -0.000004925 0.000003647 0.000005458 -0.000005135 0.000006334 0.000005823 -0.000006523 -0.000000753 0.000001256 -0.000001294 -0.000001666 0.000001607 -0.000001715 -0.000001780 -0.000000257 0.000003389 -0.000001839 0.000000991 0.000002465 -0.000000854 0.000003076 0.000002599 -0.000001430 -0.000006069 0.000001073 -0.000004081 0.000000511 -0.000001573 0.000002643 -0.000002462 0.000001025 -0.000003197 -0.000007405 0.000000163 -0.000001849 -0.000000508 0.000003326 -0.000002571 -0.000000399 0.000003119 -0.000003037 -0.000003665 0.000020384 0.000019614 0.000036354 0.000001668 -0.000001738 0.000001909 -0.000000724 -0.000012265 -0.000007733 348.2243999999997 AuxInfo=1/0/N:13,9,10,17,22,24,21,16,20,11,25,8,14,15,23,26,12,19,18,27,7,6,4,1,5,3,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,25.1/rA:51OOOOO1NNCCCCCCC3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s9;s6;s1s11;s8;s10;s12;s14;s14;s2s16;s3s18;s15;s17s19;s15;s20;s22;s2s3;s4s23s24;s5s7s23;s8;s9;s9;s10;s10;s6;s11;s11;s12;s13;s13;s13;s16;s17;s20;s21;s22;s1;s24;s25;s25;s4;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000041835 EM64L-G09RevD.01 9-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C20H24N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 348.2243999999997 0 1 AuxInfo=1/0/N:13,9,10,17,22,24,21,16,20,11,25,8,14,15,23,26,12,19,18,27,7,6,4,1,5,3,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,25.1/rA:51OOOOO1NNCCCCCCC3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s9;s6;s1s11;s8;s10;s12;s14;s14;s2s16;s3s18;s15;s17s19;s15;s20;s22;s2s3;s4s23s24;s5s7s23;s8;s9;s9;s10;s10;s6;s11;s11;s12;s13;s13;s13;s16;s17;s20;s21;s22;s1;s24;s25;s25;s4;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28222.inp" -scrdir="/scratch/" chk=000041835-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000041835 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 16 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000205 0.000063 0.064069 0.024172 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.700878e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2546.5298754636 318 744 318 99 99 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 51 51 51 1.00e+00 60 F C20H24N2O5 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 0 348.2243999999997 AuxInfo=1/0/N:13,9,10,17,22,24,21,16,20,11,25,8,14,15,23,26,12,19,18,27,7,6,4,1,5,3,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,25.1/rA:51OOOOO1NNCCCCCCC3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s9;s6;s1s11;s8;s10;s12;s14;s14;s2s16;s3s18;s15;s17s19;s15;s20;s22;s2s3;s4s23s24;s5s7s23;s8;s9;s9;s10;s10;s6;s11;s11;s12;s13;s13;s13;s16;s17;s20;s21;s22;s1;s24;s25;s25;s4;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2049028 0.1539755 0.1128785 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= 22155 NPrTT= 113214 LenC2= 19127 LenP2D= 58603. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 4.73D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 314 314 314 314 314 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1260.07404498062 -1260.07374698799 0.000297992630 -1260.40634881488 -0.332601826893 -1260.41138014810 -0.005031333216 -1260.54103665415 -0.129656506050 -1260.54726482171 -0.006228167563 -1260.54870947953 -0.001444657822 -1260.54894468036 -0.000235200826 -1260.54896367363 -0.000018993271 -1260.54900865827 -0.000044984640 -1260.54900829422 0.000000364052 -1260.54900912356 -0.000000829346 -1260.54900921712 -0.000000093554 -1260.54900927654 -0.000000059422 -1260.54900928103 -0.000000004492 -1260.54900928115 -0.000000000117 -1260.54900928121 -0.000000000058 -1260.54900928 17 1.254506988294e+03 -8.035541072023e+03 2.973955198984e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1302893005. IVT= 327004 IEndB= 327004 NGot= 4160749568 MDV= 2874087284 LenX= 2874087284 LenY= 2873985719 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= 50721 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 4160748736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1302580990. 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= 50721 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 2.17D-14 1.00D-09 XBig12= 5.31D+02 8.43D+00. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 2.17D-14 1.00D-09 XBig12= 1.46D+02 2.04D+00. 153 vectors produced by pass 2 Test12= 2.17D-14 1.00D-09 XBig12= 7.59D-01 6.64D-02. 153 vectors produced by pass 3 Test12= 2.17D-14 1.00D-09 XBig12= 5.43D-04 1.76D-03. 102 vectors produced by pass 4 Test12= 2.17D-14 1.00D-09 XBig12= 6.89D-08 1.56D-05. 9 vectors produced by pass 5 Test12= 2.17D-14 1.00D-09 XBig12= 5.30D-12 2.34D-07. 3 vectors produced by pass 6 Test12= 2.17D-14 1.00D-09 XBig12= 1.97D-15 4.27D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 726 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 246.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 247.276 -3.016 280.054 -16.530 -20.056 211.888 439.135 5.839 517.927 -59.697 -63.578 416.475 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6019.400S Tue May 9 00:52:43 2017 -18.82903 -18.82034 -18.76536 -18.75918 -18.74492 -14.02024 -13.98826 -10.03218 -10.01399 -9.97789 -9.97644 -9.96677 -9.96332 -9.93353 -9.93168 -9.92334 -9.92160 -9.91971 -9.91526 -9.91396 -9.91340 -9.91196 -9.91029 -9.90052 -9.89955 -9.89749 -9.89177 -1.03909 -0.96460 -0.95534 -0.93484 -0.93229 -0.83279 -0.82988 -0.79629 -0.77856 -0.73160 -0.70949 -0.69600 -0.69418 -0.68494 -0.65983 -0.63614 -0.62416 -0.59186 -0.58586 -0.57509 -0.57245 -0.55220 -0.54920 -0.52782 -0.52201 -0.49281 -0.48002 -0.47418 -0.47135 -0.47063 -0.46469 -0.44948 -0.44283 -0.43883 -0.41966 -0.41902 -0.40706 -0.40309 -0.40231 -0.39334 -0.38660 -0.38398 -0.37816 -0.37624 -0.36844 -0.36365 -0.36189 -0.35930 -0.35101 -0.34152 -0.33717 -0.33513 -0.32715 -0.32399 -0.32026 -0.31793 -0.31640 -0.31059 -0.29761 -0.29159 -0.28917 -0.28321 -0.28019 -0.27378 -0.23379 -0.23123 -0.22840 -0.22642 -0.21442 -0.19467 -0.18883 -0.17706 -0.07341 -0.04665 -0.03759 -0.03208 0.00730 0.01164 0.03424 0.03690 0.05273 0.05866 0.07351 0.07949 0.08594 0.09071 0.09383 0.09570 0.10298 0.10684 0.11303 0.11581 0.11932 0.12356 0.12679 0.13503 0.14016 0.14285 0.14542 0.14836 0.15101 0.15609 0.15710 0.16293 0.16510 0.16957 0.17174 0.18229 0.18565 0.18829 0.19119 0.19248 0.19930 0.20756 0.21032 0.21367 0.21535 0.22187 0.22607 0.22836 0.23245 0.23790 0.24363 0.25034 0.25791 0.26874 0.27163 0.27760 0.27897 0.29062 0.29426 0.29789 0.29970 0.30215 0.31318 0.31960 0.32337 0.33064 0.33386 0.33774 0.34377 0.35144 0.35364 0.35892 0.36200 0.36447 0.37354 0.37626 0.37958 0.38119 0.38751 0.38904 0.39405 0.39691 0.40372 0.40650 0.40973 0.41150 0.42168 0.42416 0.43070 0.43398 0.43705 0.44656 0.45092 0.45206 0.46592 0.47443 0.48365 0.49019 0.50221 0.50445 0.50883 0.51680 0.51980 0.53489 0.54143 0.54995 0.55880 0.56643 0.58181 0.59451 0.59990 0.60272 0.62487 0.63151 0.63472 0.64307 0.65802 0.66212 0.66820 0.69974 0.70500 0.72196 0.72935 0.74031 0.74963 0.75656 0.76550 0.76771 0.77750 0.79077 0.80192 0.81646 0.82182 0.82415 0.83171 0.84626 0.85674 0.87845 0.89907 0.90522 0.91310 0.92778 0.93494 0.94059 0.94980 0.95211 0.95751 0.97085 0.98090 0.99112 0.99555 1.00789 1.01593 1.02180 1.02647 1.04304 1.05474 1.05912 1.06672 1.07007 1.07671 1.08359 1.10217 1.12832 1.13219 1.14020 1.14217 1.15139 1.16448 1.17316 1.17867 1.18768 1.19904 1.21382 1.23409 1.25932 1.29111 1.29792 1.33072 1.35005 1.38272 1.38741 1.41174 1.43655 1.48688 1.52215 1.57022 1.68618 1.72677 1.74200 1.77223 1.78461 22.28942 22.29428 22.44647 22.49921 22.50918 22.53588 22.55781 22.57291 22.58796 22.61167 22.62104 22.64756 22.65204 22.65712 22.67895 22.68245 22.70787 22.72836 22.78867 22.80235 31.48200 31.52325 41.50924 41.51878 41.53813 41.55263 41.56772 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 O O O O O N N 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 -0.445237 -0.345856 -0.258011 -0.404306 -0.371319 -0.318518 -0.647147 -0.029255 -0.416483 -0.541925 -0.407231 -0.308078 -0.717466 0.510967 0.625763 -0.488974 -0.413975 0.208235 0.156722 -0.530454 -0.335478 -0.448131 0.165481 -0.347663 -0.194438 0.110378 0.195636 0.222600 0.199088 0.199859 0.204692 0.232314 0.239750 0.170167 0.237782 0.192661 0.216986 0.219512 0.204703 0.311778 0.240871 0.260361 0.249788 0.225924 0.333080 0.253346 0.233731 0.239230 0.383478 0.328225 0.396837 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 O O O N N C C C C C C C C C C C C C C C C C C C C -0.112157 -0.345856 -0.258011 -0.020828 -0.371319 -0.078768 0.077915 0.193345 -0.017536 -0.104920 0.000718 -0.115417 -0.076265 0.510967 0.625763 -0.177196 -0.173104 0.208235 0.156722 -0.270094 -0.085690 -0.222207 0.165481 -0.094318 0.278523 0.110378 0.195636 0.00000 -2.70629636e+00 1.19470245e+00 1.18374585e+00 2.47275836e+02 -3.01607830e+00 2.80053961e+02 -1.65298220e+01 -2.00561928e+01 2.11888230e+02 -2.5200 -0.0009 -0.0003 -0.0002 4.5140 5.9865 19.0088 24.5975 29.5898 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.9774 24.4946 29.5851 39.5336 54.1646 74.5297 79.0514 108.4805 115.0327 124.9784 138.2529 146.5136 149.8961 157.4309 171.9139 200.9080 211.6204 228.9722 254.3565 264.1289 286.3446 294.5229 307.5376 322.0229 352.0776 376.4451 390.3165 407.5831 412.9301 418.8567 428.3372 433.4237 456.5362 465.8704 485.8081 501.3573 522.0056 561.3342 562.4805 582.5326 602.5813 631.5924 636.6565 646.4391 674.8559 687.4474 698.0473 713.0888 714.3693 722.7858 767.0718 769.9978 773.1843 789.8590 819.6615 832.4075 835.2396 858.4545 888.8550 894.4890 907.6759 909.4428 922.5340 937.2805 956.7650 960.2644 963.6906 973.4485 974.6121 997.4422 1006.3029 1043.3029 1049.9866 1054.6194 1063.3508 1074.4773 1095.5501 1098.6984 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