Gaussian 09 GINC-KIMIK2101 CBGUSER 000150207 EM64L-G09RevD.01 3-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 431.78969999999964 0 1 AuxInfo=1/0/N:26,29,30,31,25,23,17,27,22,21,19,24,18,16,28,20,11,10,13,15,14,12,9,1,5,6,8,7,3,4,2/E:(2,3)(29,30)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,26.2,29.1,30.1/rA:54ClSO1O1NN2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;;;s2;s5;s9;s9;s6s10;s5;s7s13;s6s11;s12;s10;s14;s13;s8s18;s11;s19s20;s16;s15;s17s23;s16;s21;s1s24s27;s7;s7;s2;s5;s17;s18;s19;s21;s22;s23;s24;s25;s26;s26;s26;s27;s8;s29;s29;s29;s30;s30;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27101.inp" -scrdir="/scratch/" chk=000150207.chk nprocshared=8 mem=21GB #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 000150207 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 35 32 16 16 14 14 14 14 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 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R57 1 2 2 2 2 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 13 14 15 16 16 17 17 18 18 19 19 20 21 21 22 23 23 24 24 25 26 26 26 27 27 29 29 29 30 30 30 31 31 31 28 3 4 8 31 9 13 32 12 15 14 29 30 20 45 10 11 12 17 15 21 16 14 19 18 24 23 26 25 33 20 34 22 35 22 27 36 37 25 38 28 39 40 41 42 43 28 44 46 47 48 49 50 51 52 53 54 1.7209 1.4512 1.4494 1.7221 1.779 1.4212 1.4011 1.0155 1.347 1.347 1.413 1.4481 1.4482 1.4279 1.0289 1.3985 1.3986 1.4052 1.4058 1.4051 1.4058 1.3923 1.4009 1.4007 1.3949 1.3924 1.3971 1.4974 1.3916 1.087 1.3948 1.0878 1.3949 1.087 1.3949 1.3917 1.0869 1.087 1.389 1.0867 1.3971 1.0895 1.0857 1.0952 1.0954 1.0952 1.389 1.0866 1.0951 1.0956 1.095 1.0955 1.095 1.0952 1.0916 1.0924 1.0911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A96 A97 3 3 3 4 4 8 9 9 13 12 14 14 29 2 2 20 5 5 10 9 9 12 9 9 15 6 6 10 5 5 14 7 7 13 6 6 11 12 12 23 10 10 25 14 14 20 13 13 22 8 8 18 11 11 27 19 19 20 16 16 25 15 15 28 17 17 23 16 16 16 41 41 42 21 21 28 1 1 24 7 7 7 46 46 47 7 7 7 49 49 50 2 2 2 52 52 53 2 2 2 2 2 2 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 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 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 4 8 31 8 31 31 13 32 32 15 29 30 30 20 45 45 10 11 11 12 17 17 15 21 21 10 16 16 14 19 19 13 18 18 11 24 24 23 26 26 25 33 33 20 34 34 22 35 35 18 22 22 27 36 36 20 37 37 25 38 38 28 39 39 23 40 40 41 42 43 42 43 43 28 44 44 24 27 27 46 47 48 47 48 48 49 50 51 50 51 51 52 53 54 53 54 54 120.5541 108.4158 106.8584 110.9542 107.8678 100.1778 132.3072 112.7481 114.9416 120.093 120.3381 120.3324 119.3264 118.1851 115.0978 113.8994 119.7167 119.7137 120.5695 117.7757 121.7776 120.4468 117.7754 121.7776 120.4469 121.8923 120.0644 118.0433 121.3455 119.4907 119.1638 120.5073 119.0802 120.4124 121.8941 120.0622 118.0437 121.6586 120.3311 118.0103 120.3837 122.0138 117.6017 120.0088 119.7946 120.1918 120.4208 121.3631 118.216 120.0005 120.0061 119.9934 120.3816 122.0062 117.6116 120.0007 119.3791 120.62 119.9649 120.9817 119.0534 121.6617 118.9319 119.4064 119.5027 120.2308 120.2664 110.3579 112.0448 110.3535 107.3525 109.2561 107.3619 119.5026 119.4286 121.0688 120.0051 120.0314 119.9635 111.8517 110.8374 110.5029 107.2257 107.9179 108.3582 111.0158 110.2566 111.8779 108.3509 107.2565 107.9394 109.0385 107.8703 109.348 109.7182 111.1997 109.5992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 31 31 3 3 3 4 4 4 8 8 8 13 13 32 32 9 9 32 32 15 15 12 12 29 29 30 30 14 14 14 30 30 30 14 14 14 29 29 29 2 2 45 45 5 5 11 11 5 5 10 10 9 9 17 17 9 9 12 12 9 9 21 21 9 9 15 15 6 6 10 10 5 5 19 19 5 5 14 14 7 7 13 13 6 6 11 11 12 12 26 26 12 12 12 23 23 23 10 10 33 33 14 14 34 34 13 13 35 35 8 8 18 18 11 11 36 36 16 16 38 38 15 15 39 39 21 21 44 44 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 27 27 27 27 8 8 8 8 8 8 31 31 31 31 31 31 31 31 31 9 9 9 9 13 13 13 13 12 12 15 15 14 14 14 14 29 29 29 29 29 29 30 30 30 30 30 30 20 20 20 20 10 10 10 10 11 11 11 11 12 12 12 12 17 17 17 17 15 15 15 15 21 21 21 21 16 16 16 16 14 14 14 14 19 19 19 19 18 18 18 18 24 24 24 24 23 23 23 23 26 26 26 26 26 26 25 25 25 25 20 20 20 20 22 22 22 22 22 22 22 22 27 27 27 27 25 25 25 25 28 28 28 28 28 28 28 28 20 45 20 45 20 45 52 53 54 52 53 54 52 53 54 10 11 10 11 14 19 14 19 10 16 11 24 13 18 13 18 46 47 48 46 47 48 49 50 51 49 50 51 18 22 18 22 12 17 12 17 15 21 15 21 6 16 6 16 25 33 25 33 6 24 6 24 27 36 27 36 23 26 23 26 7 18 7 18 22 35 22 35 20 34 20 34 28 39 28 39 25 38 25 38 41 42 43 41 42 43 23 40 23 40 8 22 8 22 20 37 20 37 19 37 19 37 28 44 28 44 17 40 17 40 1 27 1 27 1 24 1 24 -169.0413 51.6227 -34.5147 -173.8507 79.2231 -60.1129 -55.8247 63.271 -177.6016 173.1959 -67.7083 51.419 57.1159 176.2116 -64.6611 -89.9614 90.0485 90.7259 -89.2643 179.9274 -0.0432 -0.7715 179.2578 -0.009 179.9934 0.0119 179.996 -90.0272 90.0027 89.3278 -90.6422 -167.5045 -47.8993 72.2407 13.134 132.7392 -107.1207 -47.7048 72.3804 -167.488 131.6567 -108.2581 11.8736 70.558 -109.3594 -149.6407 30.4419 -179.9918 0.023 -0.0018 -179.9869 179.9944 -0.0177 0.0044 179.9922 0.004 -179.9984 179.9894 -0.013 179.9926 -0.3305 0.0078 179.6848 -0.0096 -179.994 -179.9975 0.0181 179.9974 0.3048 -0.0151 -179.7078 -179.994 -0.0005 0.0083 -179.9981 0.0484 -179.982 -179.9809 -0.0112 179.9638 -0.0471 -0.0075 179.9816 179.9935 -0.7971 0.0234 179.2328 -179.9972 0.0165 -0.0125 -179.9988 0.0018 -179.9877 -179.9919 0.0186 60.4103 179.9792 -60.443 -119.5959 -0.027 119.5507 0.0025 179.9211 -179.6884 0.2302 -179.9342 -0.0168 0.8595 -179.2231 0.014 179.9141 -179.9754 -0.0753 179.9156 0.0167 -0.0018 -179.9007 0.006 -179.9333 179.7118 -0.2275 -0.0072 -179.9258 179.9824 0.0639 -179.9889 0.0036 -0.0026 179.9899 179.9923 -0.0002 -0.0694 179.938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 297 324 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= 28920 NPrTT= 145709 LenC2= 22867 LenP2D= 68118. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 372 RedAO= T EigKep= 3.21D-04 NBF= 372 NBsUse= 372 1.00D-06 EigRej= -1.00D+00 NBFU= 372 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 297 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00360 0.00575 0.00651 0.00790 0.00851 0.00914 0.01188 0.01364 0.01611 0.01663 0.01718 0.01899 0.01922 0.01950 0.02019 0.02062 0.02066 0.02083 0.02099 0.02111 0.02117 0.02132 0.02135 0.02142 0.02147 0.02155 0.02161 0.02164 0.02173 0.02181 0.02184 0.02187 0.02208 0.02216 0.02216 0.02228 0.02296 0.02382 0.03150 0.03517 0.05168 0.06448 0.06686 0.07168 0.07306 0.07349 0.07444 0.07705 0.07729 0.07885 0.08809 0.10931 0.13203 0.14104 0.14864 0.15305 0.15845 0.15933 0.15969 0.15976 0.15998 0.15999 0.15999 0.16000 0.16000 0.16001 0.16003 0.16007 0.16034 0.16051 0.16096 0.16191 0.16230 0.16949 0.17034 0.18476 0.19506 0.19970 0.21332 0.21504 0.22100 0.22333 0.22557 0.22995 0.23511 0.23585 0.23769 0.24112 0.24449 0.24682 0.24756 0.24917 0.24978 0.24992 0.25015 0.25130 0.25188 0.25954 0.27265 0.29906 0.31448 0.32853 0.33181 0.34154 0.34175 0.34212 0.34223 0.34230 0.34233 0.34257 0.34331 0.34469 0.34584 0.34646 0.34712 0.34887 0.35108 0.35160 0.35171 0.35185 0.35191 0.35242 0.35332 0.35451 0.36377 0.38791 0.39012 0.40212 0.41294 0.41557 0.41847 0.42112 0.42390 0.42630 0.42879 0.43603 0.44456 0.44939 0.45084 0.45246 0.45569 0.45716 0.45911 0.46232 0.46444 0.46696 0.46948 0.46995 0.47126 0.47377 0.48785 0.53446 0.54021 0.54862 0.60564 0.95767 RFO step: Lambda=-1.46798983D-07. 1 2 0.00104711 0.00000070 0.00000048 0.00000023 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 R57 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 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2.72697 2.68699 2.65091 2.72052 2.63736 2.85732 2.62895 2.06582 2.69910 2.06486 2.65215 2.06624 2.70160 2.63264 2.07000 2.07384 2.70995 2.07141 2.61767 2.06461 2.07007 2.08734 2.08517 2.08741 2.70348 2.06640 2.08706 2.10176 2.08327 2.08212 2.10286 2.08703 2.07608 2.07671 2.07651 2.12033 1.88150 1.87453 1.83486 1.84116 1.90429 2.26723 2.06466 1.92902 2.06161 2.00519 2.02613 1.95659 1.95098 1.76690 1.97379 2.13769 2.06402 2.07963 2.05691 2.15175 2.07330 2.06048 2.15262 2.06987 2.15195 2.04215 2.08870 2.01836 2.17207 2.08860 2.04074 2.15534 2.08576 2.15400 2.04944 2.07964 2.07298 2.08213 2.12796 2.10051 2.09221 2.09045 2.11110 2.11447 2.05762 2.09746 2.08941 2.09505 2.04457 2.16233 2.07617 2.11722 2.09703 2.06854 2.10645 2.08716 2.08955 2.12118 2.08135 2.08051 2.08633 2.05567 2.14118 2.10740 2.09203 2.08374 1.93447 1.93774 1.93674 1.90301 1.84620 1.90310 2.07638 2.11391 2.09279 2.09099 2.05636 2.13572 1.90981 1.94773 1.92703 1.89340 1.89367 1.89109 1.91922 1.97198 1.89862 1.88807 1.90058 1.88402 1.86113 1.83306 1.86120 1.96097 1.97670 1.95890 3.07118 0.96523 -0.92692 -3.03288 1.04068 -1.06528 -0.80627 1.27803 -2.92321 -3.09104 -1.00675 1.07520 1.22868 -2.97021 -0.88826 -0.93095 2.27655 2.45933 -0.61636 3.08503 -0.15502 -0.29009 2.75305 -0.01278 -3.12424 -0.03743 3.11946 -1.33464 1.86295 2.61756 -0.46803 2.90412 -1.28336 0.82100 -1.01639 1.07932 -3.09950 -0.77099 1.34039 -2.85095 -3.12372 -1.01234 1.07950 1.27672 -1.88184 -3.02581 0.09881 -3.11964 -0.03193 -0.04451 3.04319 3.07741 -0.08682 -0.00052 3.11843 0.05383 -3.11866 -3.03636 0.07433 -3.13994 -0.00467 -0.05271 3.08256 0.04433 -3.11280 -3.07572 0.05034 3.11901 -0.05342 -0.04534 3.06541 3.07005 -0.05566 -0.04256 3.11492 -0.06080 3.02713 -3.10897 -0.02104 -2.99577 0.09188 0.04366 3.13131 3.08332 -0.06020 -0.00090 3.13876 3.10719 -0.02965 -0.01979 3.12655 -0.01149 -3.13416 3.11378 -0.00888 1.03250 -3.13288 -1.01341 -2.09268 0.02512 2.14459 -0.00065 3.13503 -3.13592 -0.00025 3.12611 0.00062 -0.01361 -3.13910 -0.04440 3.10460 -3.13187 0.01713 -3.10222 0.03196 0.02212 -3.12689 0.00901 3.13444 -3.10223 0.02319 0.03416 -3.10154 -3.12635 0.02113 3.14004 -0.01776 -0.00654 3.11885 -3.13381 0.02369 0.02376 -3.10193 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000097 0.000016 0.006134 0.001047 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.648112e-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 R57 1 2 2 2 2 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 13 14 15 16 16 17 17 18 18 19 19 20 21 21 22 23 23 24 24 25 26 26 26 27 27 29 29 29 30 30 30 31 31 31 28 3 4 8 31 9 13 32 12 15 14 29 30 20 45 10 11 12 17 15 21 16 14 19 18 24 23 26 25 33 20 34 22 35 22 27 36 37 25 38 28 39 40 41 42 43 28 44 46 47 48 49 50 51 52 53 54 1.8228 1.6275 1.632 2.1006 1.9368 1.4093 1.4016 1.0335 1.3711 1.3685 1.441 1.492 1.4821 1.4089 1.0417 1.435 1.4342 1.462 1.4371 1.4572 1.438 1.454 1.4431 1.4219 1.4027 1.4397 1.3956 1.512 1.3911 1.0932 1.4283 1.0927 1.4035 1.0934 1.4296 1.3931 1.0954 1.0974 1.4341 1.0961 1.3852 1.0925 1.0954 1.1046 1.1034 1.1046 1.4306 1.0935 1.1044 1.1122 1.1024 1.1018 1.1128 1.1044 1.0986 1.0989 1.0989 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 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 A96 A97 3 3 3 4 4 8 9 9 13 12 14 14 29 2 2 20 5 5 10 9 9 12 9 9 15 6 6 10 5 5 14 7 7 13 6 6 11 12 12 23 10 10 25 14 14 20 13 13 22 8 8 18 11 11 27 19 19 20 16 16 25 15 15 28 17 17 23 16 16 16 41 41 42 21 21 28 1 1 24 7 7 7 46 46 47 7 7 7 49 49 50 2 2 2 52 52 53 2 2 2 2 2 2 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 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 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 4 8 31 8 31 31 13 32 32 15 29 30 30 20 45 45 10 11 11 12 17 17 15 21 21 10 16 16 14 19 19 13 18 18 11 24 24 23 26 26 25 33 33 20 34 34 22 35 35 18 22 22 27 36 36 20 37 37 25 38 38 28 39 39 23 40 40 41 42 43 42 43 43 28 44 44 24 27 27 46 47 48 47 48 48 49 50 51 50 51 51 52 53 54 53 54 54 121.4886 107.801 107.4024 105.1215 105.5004 109.1049 129.8918 118.3258 110.511 118.1208 114.8603 116.0795 112.1012 111.799 101.2575 113.097 122.4903 118.251 119.1529 117.8512 123.2894 118.7892 118.0594 123.3316 118.5966 123.2982 117.0046 119.6748 115.6402 124.4577 119.6654 116.9141 123.4949 119.5143 123.4147 117.4249 119.1547 118.7722 119.2943 121.9269 120.3509 119.8703 119.7778 120.9494 121.1557 117.8948 120.1711 119.7211 120.0369 117.1545 123.8835 118.955 121.3075 120.1456 118.5242 120.6968 119.5805 119.7213 121.5354 119.2547 119.2011 119.535 117.7789 122.6855 120.7452 119.8691 119.3847 110.8356 111.0264 110.9678 109.0317 105.779 109.0411 118.9651 121.1228 119.9057 119.8059 117.8159 122.372 109.4205 111.6053 110.4093 108.4804 108.4952 108.3549 109.9652 112.9849 108.789 108.1771 108.8922 107.943 106.6287 105.0358 106.6381 112.3572 113.2544 112.2357 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 3 3 4 4 31 31 3 3 3 4 4 4 8 8 8 13 13 32 32 9 9 32 32 15 15 12 12 29 29 30 30 14 14 14 30 30 30 14 14 14 29 29 29 2 2 45 45 5 5 11 11 5 5 10 10 9 9 17 17 9 9 12 12 9 9 21 21 9 9 15 15 6 6 10 10 5 5 19 19 5 5 14 14 7 7 13 13 6 6 11 11 12 12 26 26 12 12 12 23 23 23 10 10 33 33 14 14 34 34 13 13 35 35 8 8 18 18 11 11 36 36 16 16 38 38 15 15 39 39 21 21 44 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 27 27 27 8 8 8 8 8 8 31 31 31 31 31 31 31 31 31 9 9 9 9 13 13 13 13 12 12 15 15 14 14 14 14 29 29 29 29 29 29 30 30 30 30 30 30 20 20 20 20 10 10 10 10 11 11 11 11 12 12 12 12 17 17 17 17 15 15 15 15 21 21 21 21 16 16 16 16 14 14 14 14 19 19 19 19 18 18 18 18 24 24 24 24 23 23 23 23 26 26 26 26 26 26 25 25 25 25 20 20 20 20 22 22 22 22 22 22 22 22 27 27 27 27 25 25 25 25 28 28 28 28 28 28 28 20 45 20 45 20 45 52 53 54 52 53 54 52 53 54 10 11 10 11 14 19 14 19 10 16 11 24 13 18 13 18 46 47 48 46 47 48 49 50 51 49 50 51 18 22 18 22 12 17 12 17 15 21 15 21 6 16 6 16 25 33 25 33 6 24 6 24 27 36 27 36 23 26 23 26 7 18 7 18 22 35 22 35 20 34 20 34 28 39 28 39 25 38 25 38 41 42 43 41 42 43 23 40 23 40 8 22 8 22 20 37 20 37 19 37 19 37 28 44 28 44 17 40 17 40 1 27 1 27 1 24 1 176.0465 55.3561 -53.0312 -173.7217 59.7098 -60.9807 -46.1542 73.2706 -167.4397 -177.0714 -57.6467 61.6431 70.4366 -170.1387 -50.8489 -53.3501 130.4245 140.8706 -35.3548 176.7744 -8.8562 -16.5745 157.7949 -0.7314 -179.0007 -2.1435 178.7328 -76.5462 106.6628 149.9455 -26.8455 166.4659 -73.4595 47.1205 -58.2098 61.8647 -177.5553 -44.1744 76.7974 -163.3493 -178.9186 -57.9468 61.9065 73.1398 -107.837 -173.3354 5.6877 -178.7554 -1.8437 -2.5628 174.3489 176.3388 -4.9606 -0.0157 178.6849 3.0891 -178.6856 -173.9654 4.2599 -179.9058 -0.2657 -3.0215 176.6186 2.5313 -178.3594 -176.2322 2.8771 178.7123 -3.0481 -2.5936 175.6459 175.8973 -3.1882 -2.4378 178.4767 -3.4803 173.4447 -178.1382 -1.2132 -171.6481 5.2932 2.5094 179.4507 176.6595 -3.4371 -0.0522 179.8511 178.033 -1.6975 -1.1294 179.1401 -0.6603 -179.5762 178.4 -0.5159 59.1866 -179.4753 -58.0349 -119.8689 1.4692 122.9096 -0.037 179.6185 -179.6774 -0.0219 179.1178 0.0446 -0.7887 -179.8619 -2.5433 177.8915 -179.4748 0.96 -177.7483 1.8163 1.2584 -179.177 0.5179 179.5969 -177.7495 1.3295 1.9587 -177.6984 -179.1248 1.2181 179.9117 -1.0159 -0.3716 178.7008 -179.5572 1.3528 1.3523 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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-0.33627 -0.10150 0.41112 -0.06884 -0.54225 0.14128 0.28746 -0.10049 0.02827 -0.30701 0.16425 -0.13862 -0.10674 0.07712 0.02422 -0.14084 -0.12934 -0.00314 -0.02190 0.03046 0.02937 -0.00862 -0.01712 -0.00529 0.00767 -0.10497 0.10075 -0.02187 -0.03543 -0.04720 0.01012 -0.02841 0.15632 0.18301 -0.05569 -0.13060 0.04459 0.01865 0.10013 0.01989 -0.03307 0.02742 -0.06457 0.04086 0.01281 0.02828 0.06631 0.05177 -0.01066 0.05148 0.02497 0.01381 0.00629 0.01188 0.03923 0.10258 -0.07348 -0.06773 0.11670 0.17624 -0.24163 0.18913 -0.06812 0.03048 -0.02635 0.04682 0.00799 -0.00064 -0.02261 0.11637 0.00675 -0.00851 -0.28608 0.31420 -0.11611 -0.05818 -0.04482 0.04966 0.00038 0.03503 0.17021 -0.00216 -0.08015 0.25244 0.09457 -0.15967 -0.03686 0.11393 -0.13557 0.09911 -0.17355 -0.14117 -0.29196 0.16306 0.02780 -0.13586 0.29011 0.06560 0.59204 0.31986 -0.06533 0.37859 0.16618 -0.02952 -0.24158 0.14724 0.36998 -0.28177 0.06852 -0.41404 -0.16681 0.30940 0.06701 0.20015 0.15386 0.01172 -0.10890 0.10811 -1.18539 -0.12959 0.22580 -0.06956 -0.30036 -0.16230 0.15286 0.34167 -0.07243 -0.09648 -0.30957 -0.05256 -0.18003 0.26966 -0.06693 -1.06098 -0.90898 0.60874 -0.00255 1.05582 0.28947 -0.19124 0.13987 0.28060 0.02542 -0.69342 -0.10834 -0.80626 -0.44125 0.18822 0.08456 -0.28444 -0.27357 0.08859 0.33678 0.48212 -0.12661 0.04075 0.13462 -0.12168 0.00246 -0.17344 0.53605 0.04703 0.09505 -0.14329 0.06734 0.00861 -0.02238 0.04686 0.06719 0.13043 0.01359 0.16172 0.00030 -0.00008 -0.00078 -0.08579 -0.00021 -0.00997 -0.01534 0.00177 0.00037 -0.16748 -0.08695 -0.01276 -0.00027 0.00513 0.00604 0.00234 0.02186 0.00165 0.00217 0.00943 -0.01155 -0.00478 -0.00110 -0.00183 -0.00121 -0.00205 -0.00488 -0.00138 0.02319 -0.00318 0.00322 -0.00004 0.00297 -0.01579 -0.01604 -0.00004 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 -3.6941 1.4018 -0.6581 4.0055 -252.5536 -188.0965 -177.6334 -14.6342 -6.7518 4.1669 -46.4591 17.9980 28.4611 -14.6342 -6.7518 4.1669 -547.3753 166.0775 23.2841 -16.2043 58.0932 -25.5026 22.6107 41.6626 0.1018 42.9712 -20294.9720 -5726.4406 -2202.4521 -594.7740 394.9761 -557.1721 -80.7038 53.0196 2.5991 -3585.2075 -3033.7344 -1367.6889 112.1265 49.6386 -95.4454 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 431.78969999999964 AuxInfo=1/0/N:26,29,30,25,23,17,27,22,21,19,24,18,16,28,20,11,10,13,15,14,12,9,1,8,5,6,7;31,3,4,2/E:(2,3);(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,26.2;2.1,3.1,4.3/rA:54ClS3O1O1NN2NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;;;;s5;s9;s9;s6s10;s5;s7s13;s6s11;s12;s10;s14;s13;s8s18;s11;s19s20;s16;s15;s17s23;s16;s21;s1s24s27;s7;s7;s2;s5;s17;s18;s19;s21;s22;s23;s24;s25;s26;s26;s26;s27;s8;s29;s29;s29;s30;s30;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1721291 0.0627900 0.0539009 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= 345 346 346 346 347 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 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= 28920 NPrTT= 145709 LenC2= 22584 LenP2D= 67121. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 372 RedAO= T EigKep= 3.56D-04 NBF= 372 NBsUse= 372 1.00D-06 EigRej= -1.00D+00 NBFU= 372 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= 340 340 340 340 343 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -2114.92701687588 -2115.21072186737 -0.283704991488 -2115.46238118339 -0.251659316024 -2114.06996761484 1.392413568550 -2115.61365946614 -1.543691851293 -2115.72865133341 -0.114991867275 -2115.73799832933 -0.009346995922 -2115.74020965031 -0.002211320974 -2115.74043991300 -0.000230262687 -2115.74047544721 -0.000035534211 -2115.74048029328 -0.000004846075 -2115.74051863094 -0.000038337655 -2115.74051904147 -0.000000410537 -2115.74051875814 0.000000283333 -2115.74051957270 -0.000000814560 -2115.74051969152 -0.000000118818 -2115.74051969898 -0.000000007458 -2115.74051969950 -0.000000000524 -2115.74051969947 0.000000000028 -2115.74051969954 -0.000000000072 -2115.74051970 20 2.110505513492e+03 -1.157497684204e+04 4.044630812130e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2433074521. IVT= 439018 IEndB= 439018 NGot= 2818572288 MDV= 411445140 LenX= 411445140 LenY= 411306315 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= 69378 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.45335902e+00 5.51505443e-01 -2.58920951e-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 17 16 8 8 7 7 7 7 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 -0.015878414 -0.040649325 -0.003296733 -0.085651568 0.000768591 -0.084254844 0.157779310 0.054501750 -0.059029030 -0.023045833 -0.054342623 0.167979745 0.007311434 0.003096489 0.023479373 -0.029542067 -0.006891374 -0.013107832 -0.011787031 0.001920064 0.015724185 -0.029781945 0.036531660 -0.003690526 0.025062197 0.002190945 -0.006098561 0.026159237 0.002972874 0.010855057 0.026123999 0.009547208 0.010391408 -0.002486966 -0.015495749 0.001252795 -0.034300129 -0.006107702 -0.013682530 0.013829994 0.002549200 0.018147525 -0.010727056 0.009123655 -0.004464070 -0.036857035 0.037174733 -0.019667001 0.008237995 0.028255324 0.001531317 0.003512190 0.001503007 0.002291839 -0.001281762 -0.000842029 -0.016915965 0.016618972 0.004618749 -0.005460960 0.008503137 -0.024401424 0.006247043 -0.009661243 -0.003537337 -0.005388572 -0.017694690 -0.010233133 -0.007152973 -0.019363544 -0.037182167 -0.005177215 0.027181910 0.001696091 0.011935915 -0.004808412 -0.000108220 -0.002027329 0.030798121 0.005617688 0.013166984 -0.016895577 0.040079356 -0.011309396 0.001009510 0.004873781 -0.004768001 0.005278658 -0.005640397 -0.002596207 -0.012622272 -0.035639343 -0.024742972 0.007266940 0.002376446 0.009710642 0.005511724 -0.005120995 0.002110331 0.002081310 0.000497637 0.002702434 -0.006275444 -0.000387569 -0.000600418 0.003856838 0.005448497 0.000530128 0.001136559 -0.000940334 -0.006956828 -0.005966804 0.001512273 -0.002755825 -0.003107122 0.001712516 -0.001426383 0.003051715 0.005793747 0.000837287 -0.004089102 -0.007118908 0.000684660 -0.000429304 0.006011252 -0.000717012 -0.002703312 -0.007416676 -0.002356823 0.001836284 -0.005183368 0.001320127 0.008369443 -0.000305112 0.002516250 0.001345345 -0.002157448 0.004892885 0.004128707 0.007549728 -0.002649834 -0.010517244 0.010658393 0.000201506 -0.004278399 -0.009682239 -0.001655158 0.008636654 -0.008673577 0.003647217 -0.002108324 0.003531253 0.004187992 -0.000029698 0.001580057 -0.004786870 0.002915257 -0.005164767 -0.000438865 -0.005653140 -0.000471148 0.000830089 0.167979745 0.025330404 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2115.86038219460 -2115.86039847136 -0.000016276765 -2115.86039708060 0.000001390761 -2115.86039855692 -0.000001476321 -2115.86039874231 -0.000000185388 -2115.86039875149 -0.000000009182 -2115.86039875477 -0.000000003277 -2115.86039875589 -0.000000001120 -2115.86039875597 -0.000000000080 -2115.86039875591 0.000000000057 -2115.86039876 10 2.107313907512e+03 -1.140433597065e+04 3.961547236785e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2433074521. IVT= 439018 IEndB= 439018 NGot= 2818572288 MDV= 411445140 LenX= 411445140 LenY= 411306315 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= 69378 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V -100.710077 -88.275162 -18.765465 -18.764526 -14.054514 -14.035937 -14.035432 -14.000812 -9.981717 -9.979506 -9.976062 -9.960432 -9.960426 -9.958495 -9.953829 -9.950342 -9.941851 -9.938113 -9.937614 -9.935345 -9.934786 -9.931405 -9.930875 -9.928338 -9.926355 -9.925221 -9.920931 -9.920353 -9.918791 -9.916423 -9.889295 -9.189074 -7.867396 -7.014827 -7.001191 -7.000693 -5.887752 -5.885496 -5.883733 -0.961449 -0.909467 -0.879020 -0.875488 -0.866595 -0.847335 -0.816402 -0.784799 -0.781601 -0.762941 -0.735811 -0.712562 -0.707116 -0.701028 -0.693150 -0.679318 -0.667998 -0.660297 -0.625143 -0.615279 -0.612843 -0.592264 -0.583262 -0.576810 -0.553120 -0.548046 -0.530650 -0.514962 -0.513638 -0.491954 -0.482692 -0.475192 -0.452848 -0.443672 -0.441620 -0.436352 -0.433908 -0.428587 -0.426866 -0.423250 -0.422553 -0.416179 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15.954548 15.955641 21.398122 18.405247 20.479094 20.497472 20.497690 17.466955 17.473671 17.476784 2.613255 1.792579 1.771096 2.856127 1.877035 1.849570 1.939787 1.673094 1.784850 1.953863 1.771598 1.639112 1.779437 1.635939 1.706548 1.863562 1.731306 1.490301 1.514902 1.514414 1.693034 1.934214 2.128097 1.731973 1.474987 1.626470 1.508449 1.505751 1.441277 1.315718 1.442097 1.444250 1.500859 1.367104 1.455053 1.461142 1.297001 1.282100 1.539512 1.687249 1.433440 1.342393 1.390718 1.208264 1.286424 1.316227 1.332760 1.429339 1.289090 2.111708 1.461802 1.452567 1.036474 1.411428 1.180298 1.316525 1.168752 1.339204 1.248611 1.419496 1.423308 1.382582 1.451389 1.486257 1.344485 1.401769 2.364136 1.575224 1.470513 1.860798 1.394903 2.247242 1.636480 1.978273 2.323084 1.532842 1.918559 1.683919 1.450764 1.772891 2.501490 1.677190 1.521552 1.528945 1.753625 2.620966 1.882034 2.647989 2.599682 1.740962 1.678635 2.740902 1.428401 1.261920 1.571877 1.522845 1.310087 1.547397 1.391602 1.202697 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2.357767 2.824392 3.001670 2.008661 2.515976 2.585302 2.936602 2.445093 2.474467 2.428217 2.551813 2.427468 2.551508 2.456843 2.365608 2.501578 2.459038 2.523152 2.469485 2.488000 2.370827 2.400405 2.423946 2.549177 2.525493 2.829703 2.475513 2.686222 2.831965 2.893070 2.869081 2.691851 2.728891 2.902653 2.870627 2.873813 2.778954 2.920534 2.954406 2.848981 2.973210 2.980778 2.912419 2.899681 2.792742 2.681646 2.688912 2.759972 2.685559 2.660014 2.771905 2.532257 2.815256 2.701867 2.754234 2.905841 3.313934 2.754187 2.939232 2.936684 2.942637 2.773693 2.829482 2.934215 2.801636 3.088863 2.713997 3.082575 2.729789 2.802366 2.924788 2.918827 4.030258 2.817552 3.476912 2.991941 3.859572 3.238787 3.351861 4.111780 4.229456 4.298120 4.309555 13.870272 13.860412 13.838736 16.518876 16.516129 16.578111 29.665456 34.864567 57.410674 57.409268 57.406916 57.410663 57.395437 57.393162 57.401266 57.403859 57.407006 57.402193 57.405275 57.414197 57.401600 57.400666 57.398763 57.398543 57.403431 57.400156 57.400363 57.394522 57.386401 57.385623 57.381810 80.067592 80.070499 80.068194 80.067654 105.857268 105.855002 495.223776 561.929436 2.107313907512D+03 PT34731S Sun Sep 3 02:12:38 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74381 1.22404 0.97442 1.00975 1.08933 0.92072 1.80062 1.78601 1.80227 0.22710 0.22805 0.22745 0.90084 0.71759 0.91641 0.88835 0.57731 0.95264 0.74092 1.22757 0.97475 1.00715 1.15798 0.37794 1.79971 1.79885 1.80045 0.20820 0.20867 0.20788 0.74246 0.73696 0.75291 0.34080 0.43829 0.29393 1.13256 0.85904 0.95900 1.01788 0.99116 1.21601 1.19726 0.28660 0.45388 0.44799 1.13255 0.85903 0.96043 1.01732 1.22875 1.18027 0.99582 0.45641 0.44487 0.27702 1.15894 0.83125 0.79703 0.77233 0.94015 1.23763 0.98580 0.07435 0.50339 0.20290 1.15961 0.83034 0.87737 0.75026 1.12547 0.94157 0.89851 0.27768 -0.16027 0.26611 1.15891 0.83142 0.78267 0.73842 1.31228 0.91664 0.91534 0.49333 0.07713 0.05803 1.15926 0.83093 0.81375 0.86703 0.98848 1.07274 1.02950 0.21457 0.39588 0.34715 1.17430 0.81367 0.75714 0.35964 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0.27018 0.51031 0.24719 0.51568 0.22349 0.48579 0.19255 0.51625 0.26402 0.51776 0.24386 0.52215 0.27183 0.52006 0.26659 0.51862 0.23903 0.51671 0.26872 0.50483 0.24413 0.50397 0.20297 0.50323 0.22000 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 Cl S O O N N N N 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 0.013284 1.184567 -0.561378 -0.552470 -0.503774 0.033344 -0.284175 -0.719294 0.136124 0.262408 0.239561 -0.263921 0.327172 0.350039 -0.016365 0.439038 -0.399054 -0.484139 -0.366937 0.497200 -0.365557 -0.439736 -0.452150 -0.286845 -0.255002 -0.804403 -0.246181 -0.202458 -0.646262 -0.649138 -0.807252 0.312455 0.263740 0.285932 0.254008 0.266698 0.230773 0.249342 0.285679 0.238497 0.242841 0.213508 0.242501 0.260838 0.321665 0.219732 0.238379 0.206020 0.213343 0.242359 0.214576 0.251041 0.293064 0.276763 0.00000 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0.22935 1.17434 0.81380 0.75598 0.36448 0.82554 0.93353 0.81648 0.01582 -0.08820 0.14997 1.17430 0.81377 0.74873 0.44813 0.88939 0.90420 0.82778 -0.10173 -0.09444 0.14948 1.17429 0.81377 0.74709 0.48654 0.90443 0.89874 0.82347 -0.16304 -0.10434 0.17765 1.17437 0.81369 0.76030 0.46099 0.88626 0.87804 0.81273 0.21736 0.09854 0.17204 1.17437 0.81391 0.76207 0.36060 0.84091 0.80964 0.92346 -0.05097 0.18051 -0.08604 1.17434 0.81387 0.75276 0.38644 0.93207 0.82499 0.82579 -0.02054 0.21368 -0.12354 1.17437 0.81377 0.76456 0.39831 0.89148 0.89099 0.80048 0.10125 0.02368 0.19792 1.17443 0.81384 0.75983 0.39381 0.88514 0.90412 0.77822 -0.07927 -0.17967 0.11481 1.17434 0.81397 0.74992 0.55544 0.92234 0.89639 0.80733 0.18240 0.03671 0.22991 1.17435 0.81389 0.75270 0.56688 0.94416 0.76690 0.91312 0.15213 0.21735 0.07426 1.17432 0.81403 0.74925 0.52227 0.94035 0.79816 0.89674 0.09836 0.24494 0.05240 1.17436 0.81402 0.75899 0.37151 0.84423 0.82245 0.91617 -0.08797 0.20306 -0.06892 1.17436 0.81401 0.74967 0.55839 0.93100 0.89674 0.79073 0.17907 0.04420 0.23186 1.17438 0.81402 0.74877 0.56869 0.90908 0.77640 0.92601 0.05418 0.25800 0.16450 1.17439 0.81402 0.75181 0.58025 0.89022 0.92197 0.79906 0.14455 0.13129 0.23477 1.17436 0.81395 0.75234 0.55093 0.93961 0.88386 0.79974 0.19998 0.01037 0.17312 1.17441 0.81408 0.75350 0.54490 0.88848 0.93167 0.78529 0.04236 0.14157 0.18637 1.17418 0.81428 0.72491 0.71979 0.87269 0.93910 0.92292 0.16597 0.23006 0.23189 1.17438 0.81405 0.75166 0.54767 0.88297 0.93268 0.79933 -0.01221 0.15166 0.21649 1.17451 0.81394 0.74928 0.67665 0.88278 0.80334 0.84527 -0.01515 -0.01609 0.20174 1.17429 0.81429 0.73171 0.71291 0.92223 0.85570 0.89544 0.20313 0.15347 0.17904 1.17428 0.81433 0.73358 0.70948 0.84407 0.91629 0.91841 0.13125 0.19250 0.20580 1.17433 0.81427 0.73474 0.79806 0.93620 0.85908 0.88187 0.20155 0.19260 0.17661 0.48031 0.17596 0.51626 0.21587 0.50806 0.20260 0.51308 0.21509 0.51502 0.24914 0.51356 0.25549 0.51596 0.24367 0.50758 0.20186 0.51573 0.25270 0.50539 0.24753 0.51205 0.27872 0.50594 0.25014 0.51133 0.23023 0.49765 0.23989 0.51270 0.25705 0.50956 0.26602 0.51242 0.23498 0.50979 0.22955 0.50998 0.27834 0.51219 0.25967 0.50252 0.23391 0.50060 0.20258 0.50186 0.22421 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 Cl S O O N N N N 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 -0.048102 0.970762 -0.540150 -0.549011 -0.490591 -0.022896 -0.252184 -0.475767 0.238248 0.240388 0.241399 -0.274321 0.271559 0.220145 -0.056791 0.434745 -0.368752 -0.375747 -0.290809 0.252092 -0.370011 -0.394030 -0.442335 -0.298253 -0.262629 -0.795791 -0.258674 -0.116276 -0.642210 -0.639986 -0.769308 0.343736 0.267866 0.289341 0.271838 0.235837 0.230947 0.240370 0.290556 0.231574 0.247078 0.209235 0.243914 0.258445 0.262457 0.230252 0.224426 0.252602 0.260657 0.211690 0.228141 0.263568 0.296826 0.273931 0.00000 -1.27306949e+00 4.87118773e-01 -1.20121568e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2358 1.2381 -0.3053 3.4780 -269.5320 -194.3287 -175.8582 -20.1676 2.3330 0.7707 -56.2923 18.9109 37.3814 -20.1676 2.3330 0.7707 -585.9307 133.8068 -9.6920 13.7592 29.4019 -20.3194 44.7616 35.4045 -28.4735 32.9786 -22603.5469 -5512.6265 -2699.6987 -1519.8644 1008.6418 -1248.5215 572.1291 423.4800 656.1687 -3978.0132 -3356.3837 -1357.5713 375.1644 197.6076 -348.9915 0 -2115.8603988 7.816E-9 2.519E-5 -41.8519787,14.0598108,27.7921679,-14.9940941,1.7345341,0.5730121 C01 [X(C23H23Cl1N4O2S1)] -1.2730695 0.4871188 -0.1201216 @ 0.000018888 0.000041954 -0.000002888 -0.000031736 -0.000034799 -0.000049162 0.000085962 0.000018914 -0.000040034 -0.000004411 -0.000043476 0.000086457 0.000035208 0.000100617 -0.000092829 0.000011691 -0.000007131 -0.000003936 0.000016299 0.000075719 0.000026139 -0.000040917 0.000087260 0.000045346 0.000010499 0.000018606 0.000024223 0.000034979 0.000006206 0.000020263 -0.000007568 -0.000028674 -0.000007026 -0.000030757 0.000021042 -0.000002792 -0.000059195 -0.000018983 0.000028958 -0.000023383 -0.000023959 -0.000007342 -0.000021056 -0.000014420 0.000003922 0.000011330 -0.000043987 0.000013266 0.000007838 -0.000047498 0.000002867 0.000011831 -0.000012482 -0.000033278 0.000016440 0.000037979 0.000001469 0.000005635 -0.000005843 -0.000024516 0.000014019 -0.000006593 0.000013398 -0.000024894 -0.000005592 -0.000003856 0.000021074 0.000022222 -0.000006650 0.000013491 0.000042771 -0.000004970 -0.000028592 0.000012820 -0.000017393 -0.000008316 0.000002309 0.000003701 -0.000021224 0.000015895 -0.000003645 -0.000012409 -0.000070791 0.000023568 -0.000016216 -0.000037576 0.000016505 0.000028734 0.000000908 0.000006776 -0.000015629 -0.000002969 0.000006727 -0.000015921 -0.000031440 0.000012085 0.000006278 0.000002001 0.000007697 0.000001067 0.000003483 0.000001793 0.000002682 -0.000028258 0.000000676 -0.000011540 -0.000007952 -0.000000623 0.000005340 -0.000004990 -0.000004229 -0.000002647 -0.000005950 -0.000003559 -0.000001770 -0.000008571 0.000003589 0.000008307 -0.000003551 -0.000002006 0.000003196 -0.000004221 -0.000004314 0.000001033 0.000000780 -0.000003961 0.000001664 -0.000000624 -0.000006579 0.000007208 0.000000766 0.000003755 0.000010301 -0.000010356 -0.000005201 -0.000001402 0.000002946 -0.000001020 0.000003318 -0.000002821 -0.000013128 0.000002611 0.000010187 -0.000003832 -0.000009416 -0.000002495 0.000002115 -0.000007179 -0.000000684 -0.000007719 -0.000006977 0.000008089 0.000001951 -0.000005975 -0.000009048 -0.000002786 0.000007765 -0.000001737 -0.000000233 0.000004442 -0.000006004 0.000002260 431.78969999999964 AuxInfo=1/0/N:26,29,30,25,23,17,27,22,21,19,24,18,16,28,20,11,10,13,15,14,12,9,1,8,5,6,7;31,3,4,2/E:(2,3);(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,26.2;2.1,3.1,4.3/rA:54ClS3O1O1NN2NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;;;;s5;s9;s9;s6s10;s5;s7s13;s6s11;s12;s10;s14;s13;s8s18;s11;s19s20;s16;s15;s17s23;s16;s21;s1s24s27;s7;s7;s2;s5;s17;s18;s19;s21;s22;s23;s24;s25;s26;s26;s26;s27;s8;s29;s29;s29;s30;s30;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2154 CBGUSER 000150207 EM64L-G09RevD.01 3-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C23H23ClN4O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 431.78969999999964 0 1 AuxInfo=1/0/N:26,29,30,25,23,17,27,22,21,19,24,18,16,28,20,11,10,13,15,14,12,9,1,8,5,6,7;31,3,4,2/E:(2,3);(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,26.2;2.1,3.1,4.3/rA:54ClS3O1O1NN2NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;;;;s5;s9;s9;s6s10;s5;s7s13;s6s11;s12;s10;s14;s13;s8s18;s11;s19s20;s16;s15;s17s23;s16;s21;s1s24s27;s7;s7;s2;s5;s17;s18;s19;s21;s22;s23;s24;s25;s26;s26;s26;s27;s8;s29;s29;s29;s30;s30;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-721.inp" -scrdir="/scratch/" chk=000150207-Freq.chk nprocshared=12 mem=21GB #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 000150207 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 35 32 16 16 14 14 14 14 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 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000201 0.000055 0.101689 0.023225 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.081222e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3219.6144369209 372 860 372 119 119 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 C23H23ClN4O2S 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 0 431.78969999999964 AuxInfo=1/0/N:26,29,30,25,23,17,27,22,21,19,24,18,16,28,20,11,10,13,15,14,12,9,1,8,5,6,7;31,3,4,2/E:(2,3);(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,26.2;2.1,3.1,4.3/rA:54ClS3O1O1NN2NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;;;;s5;s9;s9;s6s10;s5;s7s13;s6s11;s12;s10;s14;s13;s8s18;s11;s19s20;s16;s15;s17s23;s16;s21;s1s24s27;s7;s7;s2;s5;s17;s18;s19;s21;s22;s23;s24;s25;s26;s26;s26;s27;s8;s29;s29;s29;s30;s30;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1721291 0.0627900 0.0539009 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= 28920 NPrTT= 145709 LenC2= 22584 LenP2D= 67121. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 372 RedAO= T EigKep= 3.56D-04 NBF= 372 NBsUse= 372 1.00D-06 EigRej= -1.00D+00 NBFU= 372 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= 340 340 340 340 340 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -2115.03803607947 -2115.20653942226 -0.168503342788 -2113.11174535295 2.094794069306 -2115.31902210520 -2.207276752244 -2115.07914608450 0.239876020692 -2115.68443714819 -0.605291063689 -2115.81915433593 -0.134717187740 -2115.84002656659 -0.020872230659 -2115.85400060128 -0.013974034693 -2115.85912281378 -0.005122212497 -2115.85963206909 -0.000509255311 -2115.86000300065 -0.000370931560 -2115.86005626161 -0.000053260955 -2115.86006076860 -0.000004506996 -2115.86034194333 -0.000281174728 -2115.86034072592 0.000001217410 -2115.86034235328 -0.000001627359 -2115.86034270758 -0.000000354303 -2115.86034299992 -0.000000292340 -2115.86034302943 -0.000000029509 -2115.86034303184 -0.000000002406 -2115.86034303244 -0.000000000602 -2115.86034303272 -0.000000000285 -2115.86034303270 0.000000000024 -2115.86034303274 -0.000000000044 -2115.86034303 25 2.107314065351e+03 -1.140433606515e+04 3.961547219850e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=2433076621. IVT= 441118 IEndB= 441118 NGot= 2818572288 MDV= 411443040 LenX= 411443040 LenY= 411304215 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= 69378 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= 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= 2818571372 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=2432651634. 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= 69378 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 3.01D-14 1.00D-09 XBig12= 5.01D+03 6.26D+01. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 3.01D-14 1.00D-09 XBig12= 1.46D+03 7.35D+00. 162 vectors produced by pass 2 Test12= 3.01D-14 1.00D-09 XBig12= 7.72D+00 3.97D-01. 162 vectors produced by pass 3 Test12= 3.01D-14 1.00D-09 XBig12= 7.43D-03 8.88D-03. 126 vectors produced by pass 4 Test12= 3.01D-14 1.00D-09 XBig12= 1.97D-06 2.04D-04. 18 vectors produced by pass 5 Test12= 3.01D-14 1.00D-09 XBig12= 1.66D-10 9.69D-07. 3 vectors produced by pass 6 Test12= 3.01D-14 1.00D-09 XBig12= 1.63D-14 1.96D-08. InvSVY: IOpt=1 It= 1 EMax= 8.53D-14 Solved reduced A of dimension 795 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 443.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 665.830 -11.481 415.314 -14.830 -2.016 250.262 1572.289 -67.724 942.354 -67.599 -20.883 505.179 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10221.900S Sun Sep 3 02:27:07 2017 -100.71008 -88.27516 -18.76546 -18.76452 -14.05451 -14.03593 -14.03543 -14.00081 -9.98172 -9.97951 -9.97605 -9.96043 -9.96043 -9.95849 -9.95383 -9.95034 -9.94186 -9.93812 -9.93761 -9.93535 -9.93479 -9.93141 -9.93087 -9.92834 -9.92635 -9.92522 -9.92093 -9.92036 -9.91879 -9.91642 -9.88930 -9.18908 -7.86739 -7.01483 -7.00120 -7.00070 -5.88775 -5.88549 -5.88373 -0.96144 -0.90947 -0.87902 -0.87548 -0.86659 -0.84733 -0.81641 -0.78480 -0.78160 -0.76294 -0.73581 -0.71257 -0.70711 -0.70103 -0.69315 -0.67932 -0.66800 -0.66030 -0.62515 -0.61528 -0.61284 -0.59226 -0.58326 -0.57681 -0.55312 -0.54805 -0.53065 -0.51496 -0.51364 -0.49196 -0.48269 -0.47519 -0.45284 -0.44367 -0.44162 -0.43635 -0.43391 -0.42859 -0.42687 -0.42325 -0.42255 -0.41618 -0.41136 -0.40682 -0.40589 -0.39546 -0.39232 -0.39017 -0.38318 -0.38018 -0.37349 -0.37014 -0.36865 -0.36415 -0.36088 -0.35690 -0.34571 -0.34442 -0.34360 -0.34237 -0.33399 -0.32260 -0.31991 -0.31399 -0.31240 -0.29528 -0.27569 -0.27408 -0.26018 -0.25520 -0.24622 -0.24077 -0.24008 -0.23912 -0.23623 -0.23400 -0.21481 -0.20598 -0.20264 -0.18123 -0.12968 -0.11268 -0.06518 -0.05702 -0.04920 -0.04419 -0.02987 -0.02154 -0.01841 -0.01671 -0.00010 0.02129 0.04017 0.05149 0.07160 0.07475 0.07729 0.07980 0.08381 0.09046 0.09209 0.09881 0.10651 0.10871 0.11555 0.12331 0.12515 0.13180 0.13262 0.13588 0.13862 0.14034 0.14359 0.14684 0.15171 0.15195 0.15520 0.15924 0.16279 0.16713 0.17224 0.17513 0.17804 0.18402 0.18656 0.19771 0.20520 0.20608 0.21131 0.21671 0.22166 0.22591 0.23027 0.23429 0.23718 0.23846 0.24199 0.24346 0.24541 0.25602 0.25750 0.26115 0.26635 0.26811 0.27175 0.27760 0.27962 0.28486 0.29533 0.29678 0.30174 0.30978 0.31537 0.31989 0.32413 0.32682 0.33223 0.33237 0.34201 0.34403 0.34604 0.34853 0.35082 0.35608 0.36078 0.36334 0.36763 0.37124 0.37396 0.38261 0.38501 0.38857 0.39227 0.39631 0.39811 0.40164 0.40606 0.41292 0.41592 0.42162 0.42379 0.42932 0.43438 0.43873 0.44294 0.45815 0.46910 0.47046 0.47602 0.48343 0.48815 0.49295 0.49518 0.50503 0.51299 0.51692 0.52199 0.52319 0.53019 0.55216 0.55997 0.57149 0.57722 0.58316 0.58911 0.59782 0.60784 0.60906 0.61384 0.62218 0.62442 0.62625 0.63611 0.64489 0.65081 0.66876 0.67497 0.67828 0.68531 0.68944 0.69789 0.70315 0.71080 0.71876 0.72343 0.72871 0.73347 0.75291 0.76619 0.77436 0.77533 0.78726 0.80062 0.80475 0.82250 0.82482 0.83234 0.84162 0.85090 0.87608 0.88415 0.89868 0.90075 0.91353 0.92928 0.93609 0.93798 0.94275 0.95208 0.96207 0.97085 0.97836 0.98626 0.99850 1.01411 1.01725 1.02497 1.03693 1.04604 1.06024 1.06488 1.07036 1.08035 1.08414 1.09444 1.10284 1.10548 1.11549 1.12483 1.12954 1.13632 1.15110 1.17612 1.18628 1.19280 1.20018 1.21073 1.23187 1.24693 1.27148 1.30116 1.32038 1.32638 1.34053 1.35428 1.38272 1.43419 1.45286 1.46758 1.49234 1.50969 1.53634 1.56690 1.60143 5.07430 5.08234 5.11043 5.86822 5.90232 5.90461 7.27660 8.80779 22.25896 22.31907 22.42922 22.49645 22.50164 22.53176 22.54551 22.55679 22.56744 22.57537 22.58671 22.59776 22.61703 22.65244 22.66554 22.68516 22.69004 22.69729 22.70783 22.74632 22.77152 22.77647 22.79219 31.49444 31.54440 31.56936 31.57831 41.41014 41.43429 191.49469 217.71054 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 Cl S O O N N N N 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 -0.048122 0.970755 -0.540156 -0.549042 -0.490779 -0.022765 -0.252188 -0.475803 0.238216 0.240341 0.241758 -0.274527 0.271573 0.220370 -0.056865 0.434865 -0.368591 -0.375695 -0.290793 0.252031 -0.370223 -0.394069 -0.442427 -0.298320 -0.262650 -0.795835 -0.258590 -0.116255 -0.642082 -0.639945 -0.769350 0.343718 0.267831 0.289281 0.271850 0.235923 0.230985 0.240377 0.290589 0.231578 0.247075 0.209237 0.243900 0.258413 0.262462 0.230212 0.224382 0.252577 0.260607 0.211683 0.228133 0.263576 0.296832 0.273943 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 28 29 30 31 Cl S O O N N N N C C C C C C C C C C C C C C C C C C C C C C C -0.048122 0.970755 -0.540156 -0.549042 -0.147061 -0.022765 -0.252188 -0.213341 0.238216 0.240341 0.241758 -0.274527 0.271573 0.220370 -0.056865 0.434865 -0.100760 -0.086414 -0.018943 0.252031 -0.134300 -0.163084 -0.202050 -0.007731 -0.031072 -0.095624 -0.000177 -0.116255 0.065089 0.060478 0.065001 0.00000 -1.17451261e+00 7.00021748e-01 5.93847243e-02 6.65829857e+02 -1.14813278e+01 4.15314188e+02 -1.48301032e+01 -2.01611138e+00 2.50261981e+02 -4.0997 -3.2085 -0.0023 -0.0019 -0.0015 3.4061 13.3328 18.2108 22.1695 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 13.2600 18.1492 22.1152 32.9545 39.2310 47.9463 64.4853 78.3177 84.8905 96.6064 103.9011 109.7965 126.7433 135.9784 146.9505 148.8773 160.0811 162.8200 189.8554 203.3717 211.4382 226.8483 232.7015 241.9165 244.6645 264.9448 272.5351 295.3269 311.4928 321.6105 331.2615 336.7478 348.8799 366.1862 374.2824 393.1541 398.7781 424.5770 452.2479 466.4810 481.0591 488.8871 510.4412 516.2141 528.7526 536.2837 544.3163 559.0514 573.5681 605.0901 620.5963 634.1720 640.5131 686.8788 693.0038 694.4673 728.1539 744.1852 768.6430 773.6483 794.2485 799.7230 804.5360 812.7597 822.1996 835.2339 851.9008 874.6213 880.0983 883.4813 893.9649 895.9362 908.3797 909.9084 941.8439 946.7406 954.2052 962.2070 976.8150 981.4880 1001.3450 1016.1113 1040.2558 1049.6907 1058.6221 1083.8150 1087.5755 1088.8692 1119.1540 1141.5626 1150.5343 1174.5154 1178.5442 1179.4372 1185.0242 1217.7214 1227.6927 1242.8778 1259.0147 1260.8551 1281.0562 1288.6150 1303.6655 1318.5003 1324.7626 1351.9888 1378.5523 1392.4968 1400.2416 1410.0720 1416.5543 1419.6296 1424.5712 1426.4917 1437.2831 1440.2758 1447.3011 1450.0137 1458.2380 1461.6253 1466.6251 1476.1485 1478.5573 1481.0328 1498.2701 1509.0785 1524.2569 1544.3997 1560.9902 1563.4089 1600.5315 1602.0862 1621.7694 2928.2728 2933.8238 2989.4043 3027.7175 3041.9857 3043.0688 3071.8772 3093.8828 3097.2605 3107.0097 3123.6114 3127.9786 3135.6152 3146.8191 3167.0568 3170.2308 3173.8266 3177.7148 3181.4066 3181.8584 3183.3931 3330.5778 3348.9647 9.2600 6.4530 4.5743 5.0510 4.7855 4.9310 5.4746 3.0874 4.5479 5.5966 4.6574 4.6007 6.8541 1.1309 2.1516 2.5353 3.1201 2.1450 4.4996 4.3142 1.2430 3.4949 1.5818 4.0131 2.5013 3.5929 3.9368 8.7775 6.9236 4.4062 5.3526 5.4857 3.1615 6.1983 4.7934 3.8756 4.8732 3.3926 5.5412 4.3771 3.9381 3.9739 3.7312 3.9601 6.2265 8.4948 3.8710 5.9326 5.3894 4.6686 5.3620 5.1734 4.7513 5.9783 5.5309 6.8089 2.9492 3.4550 1.4834 1.5299 4.3698 1.7052 7.5255 1.4293 3.5863 3.7871 1.5480 5.4271 3.6475 2.0849 1.5270 1.6434 1.4155 4.6579 1.3182 1.3217 1.3350 2.7479 2.5443 1.3389 2.2019 2.3289 1.6522 1.5653 2.0767 1.9610 1.7931 1.4469 2.2310 1.4600 1.4524 1.2519 2.4960 1.5940 1.3216 2.2954 1.9099 3.0487 1.9426 1.8015 1.1374 4.7997 1.6766 2.4902 2.9358 2.8735 3.9329 3.9227 1.3053 1.0592 1.0623 2.5994 3.3967 1.2380 2.3324 2.3711 2.4513 1.0470 1.5999 1.2345 1.5341 1.1558 1.1825 1.3561 1.1659 3.4025 8.7424 6.4531 7.0764 4.2091 6.4597 6.3289 6.0069 1.0484 1.0471 1.0360 1.0239 1.0842 1.0864 1.0962 1.1011 1.1009 1.1010 1.0895 1.0877 1.0886 1.0912 1.0949 1.0967 1.0958 1.1071 1.0934 1.1080 1.0922 1.0752 1.0736 0.0010 0.0013 0.0013 0.0032 0.0043 0.0067 0.0134 0.0112 0.0193 0.0308 0.0296 0.0327 0.0649 0.0123 0.0274 0.0331 0.0471 0.0335 0.0956 0.1051 0.0327 0.1060 0.0505 0.1384 0.0882 0.1486 0.1723 0.4511 0.3958 0.2685 0.3461 0.3665 0.2267 0.4897 0.3956 0.3530 0.4566 0.3603 0.6677 0.5612 0.5369 0.5596 0.5728 0.6218 1.0256 1.4394 0.6757 1.0924 1.0446 1.0071 1.2167 1.2259 1.1485 1.6618 1.5650 1.9348 0.9213 1.1273 0.5164 0.5395 1.6241 0.6425 2.8700 0.5563 1.4284 1.5566 0.6619 2.4460 1.6646 0.9588 0.7190 0.7772 0.6882 2.2722 0.6889 0.6980 0.7162 1.4990 1.4304 0.7599 1.3008 1.4167 1.0534 1.0162 1.3712 1.3572 1.2496 1.0108 1.6464 1.1210 1.1328 1.0175 2.0427 1.3064 1.0934 2.0054 1.6960 2.7747 1.8143 1.6874 1.0997 4.6958 1.6789 2.5506 3.0356 3.0946 4.4036 4.4815 1.5078 1.2408 1.2559 3.0865 4.0614 1.4842 2.8388 2.8980 3.0252 1.2970 2.0045 1.5539 1.9442 1.4838 1.5231 1.7525 1.5421 4.5653 11.9674 9.0685 10.1593 6.0616 9.7497 9.5708 9.3085 5.2966 5.3101 5.4549 5.5300 5.9112 5.9273 6.0944 6.2099 6.2221 6.2623 6.2633 6.2702 6.3059 6.3662 6.4707 6.4942 6.5038 6.5869 6.5205 6.6091 6.5215 7.0268 7.0945 1.9840 3.4045 0.4766 0.0773 1.2821 1.3295 0.4863 0.8389 3.9672 5.3125 11.0857 2.4783 89.5495 0.7570 1.7123 1.9210 3.6965 0.0214 37.6276 4.5568 4.9554 4.9130 2.5922 0.7708 0.4359 6.4862 0.2647 6.4568 11.6858 5.1262 19.7327 3.4664 2.0084 19.1500 7.3448 0.7281 18.7993 6.8720 11.4067 13.9848 43.1463 22.3671 10.0874 3.5683 2.6202 43.1679 0.1683 5.3854 9.0565 3.9008 7.5714 24.4435 9.6420 26.7555 0.9194 9.7726 95.2722 1.1820 39.3830 194.5416 45.0111 18.3882 87.0096 12.6561 6.3326 25.6583 102.0281 14.7978 9.9307 24.5509 16.8633 9.7957 8.5032 76.0186 20.6956 125.7203 0.6429 10.7268 42.9018 1.3533 51.4712 1.2301 14.8011 7.9213 31.5923 32.8787 9.8173 11.7951 27.2048 11.0524 1.0927 3.6206 38.5209 4.5470 2.5353 27.4221 15.4358 54.7623 9.9934 14.3715 13.2986 8.2836 6.1220 9.9556 70.5346 127.2874 14.0467 105.8066 20.1661 5.2654 9.1642 13.5914 53.3765 24.4860 19.9480 30.2652 116.9196 13.2031 92.1628 34.8591 83.8809 32.4476 20.1992 66.7416 93.5837 514.5058 151.4024 7.3536 54.4634 59.4899 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