Gaussian 09 GINC-KIMIK2132 CBGUSER 000086669 EM64L-G09RevD.01 17-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 312.1955999999998 2 1 AuxInfo=1/0/N:23,24,13,14,15,16,17,18,19,20,9,10,11,12,21,22,7,8,5,6,1,2,3,4/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:15.3,16.3,19.4,20.4,23.1,24.1/rA:60OOO1O1N4N4NNCCCCCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s5;s6;s1s9;s2s10;s5;s5;s6;s6;;s17;s17;s18;s3s7s19;s4s8s20;s11;s12;s9;s9;s10;s10;s11;s12;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;s23;s23;s24;s24;s24;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29375.inp" -scrdir="/scratch/" chk=000086669.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 000086669 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 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R58 R59 1 1 2 2 3 4 5 5 5 5 6 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 18 18 18 19 19 19 20 20 20 23 23 23 24 24 24 11 59 12 60 21 22 7 9 13 14 8 10 15 16 21 31 22 32 11 25 26 12 27 28 23 29 24 30 33 34 35 36 37 38 39 40 41 42 43 44 18 19 45 46 20 47 48 21 49 50 22 51 52 53 54 55 56 57 58 1.4256 0.9724 1.4257 0.9723 1.2281 1.2269 1.4175 1.5189 1.5069 1.5077 1.4182 1.5188 1.5076 1.5074 1.3895 1.0157 1.3924 1.0158 1.5252 1.0986 1.0974 1.5251 1.0982 1.098 1.5232 1.0921 1.5231 1.0905 1.0929 1.0916 1.0948 1.0931 1.0915 1.0947 1.0948 1.0919 1.0913 1.0946 1.0926 1.0927 1.5335 1.5287 1.0974 1.0973 1.5284 1.0971 1.0971 1.5182 1.0965 1.0966 1.5226 1.0968 1.0968 1.0954 1.094 1.0953 1.0954 1.0941 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 11 12 7 7 7 9 9 13 8 8 8 10 10 15 5 5 21 6 6 22 5 5 5 11 11 25 6 6 6 12 12 27 1 1 1 9 9 23 2 2 2 10 10 24 5 5 5 33 33 34 5 5 5 36 36 37 6 6 6 39 39 40 6 6 6 42 42 43 18 18 18 19 19 45 17 17 17 20 20 47 17 17 17 21 21 49 18 18 18 22 22 51 3 3 7 4 4 8 11 11 11 53 53 54 12 12 12 56 56 57 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 59 60 9 13 14 13 14 14 10 15 16 15 16 16 21 31 31 22 32 32 11 25 26 25 26 26 12 27 28 27 28 28 9 23 29 23 29 29 10 24 30 24 30 30 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 19 45 46 45 46 46 20 47 48 47 48 48 21 49 50 49 50 50 22 51 52 51 52 52 7 19 19 8 20 20 53 54 55 54 55 55 56 57 58 57 58 58 107.7041 107.7172 104.6577 108.1196 108.0692 110.5225 110.4481 114.4956 104.6645 108.1135 108.1132 110.4789 110.4815 114.4657 122.9561 115.6347 121.3985 122.9436 115.5641 121.486 111.0731 107.8732 107.315 110.2788 111.009 109.1849 111.0805 107.9833 107.1698 111.0629 110.2851 109.1414 108.606 109.5729 106.4982 114.242 111.7749 105.8521 108.6065 109.5711 106.4971 114.2495 112.4006 105.2078 109.8438 109.8097 109.2246 107.4001 110.1042 110.44 109.0859 110.565 109.4895 106.0725 111.7914 109.796 109.2923 109.7444 110.7101 110.8432 109.9959 106.227 109.4463 110.1402 109.0704 109.8685 111.37 106.9133 112.4045 109.2518 109.316 109.5378 109.5366 106.6256 112.1594 109.4659 109.4584 109.4884 109.5087 106.6038 112.557 109.8993 109.8906 108.2483 108.1884 107.9272 113.5987 109.6431 109.6374 108.0269 108.0035 107.7527 127.6671 120.64 111.6925 127.257 122.3333 110.3984 110.6136 111.2356 110.7328 108.7208 106.7389 108.6616 110.6025 111.253 110.7579 108.7195 106.7128 108.6555 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 59 59 59 60 60 60 9 9 13 13 14 14 7 7 7 13 13 13 14 14 14 7 7 7 9 9 9 14 14 14 7 7 7 9 9 9 13 13 13 10 10 15 15 16 16 8 8 8 15 15 15 16 16 16 8 8 8 10 10 10 16 16 16 8 8 8 10 10 10 15 15 15 5 5 31 31 6 6 32 32 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 1 1 1 9 9 9 29 29 29 2 2 2 10 10 10 30 30 30 19 19 19 45 45 45 46 46 46 18 18 18 45 45 45 46 46 46 17 17 17 47 47 47 48 48 48 17 17 49 49 50 50 18 18 51 51 52 52 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 11 11 11 12 12 12 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 21 21 21 21 22 22 22 22 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 9 23 29 10 24 30 21 31 21 31 21 31 11 25 26 11 25 26 11 25 26 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 22 32 22 32 22 32 12 27 28 12 27 28 12 27 28 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 3 19 3 19 4 20 4 20 1 23 29 1 23 29 1 23 29 2 24 30 2 24 30 2 24 30 53 54 55 53 54 55 53 54 55 56 57 58 56 57 58 56 57 58 20 47 48 20 47 48 20 47 48 21 49 50 21 49 50 21 49 50 22 51 52 22 51 52 22 51 52 3 7 3 7 3 7 4 8 4 8 4 8 178.4989 -56.0856 57.9724 178.7202 -55.8558 57.4506 -177.7249 3.4463 64.4442 -114.3846 -60.0032 121.1681 173.8093 52.8438 -64.6856 -70.013 169.0215 51.4921 57.7258 -63.2397 179.2309 -61.2509 -179.1498 59.6034 -175.2537 66.8475 -54.3994 59.2614 -58.6374 -179.8843 173.7218 57.4448 -63.6522 -72.3423 171.3807 50.2837 53.1816 -63.0954 175.8075 177.7823 -3.1148 60.001 -120.8962 -64.4334 114.6694 -178.4202 59.5691 -57.89 -62.2666 175.7226 58.2635 65.4253 -56.5854 -174.0445 64.6437 -173.6094 -56.6662 -49.341 72.4059 -170.6509 -174.8116 -53.0647 63.8785 -65.1722 55.7171 172.7595 48.8137 169.703 -73.2546 174.2829 -64.8278 52.2146 0.0067 179.7886 178.7696 -1.4486 0.0011 178.7867 -179.0498 -0.2643 -78.132 159.2348 39.0714 41.407 -81.2262 158.6104 162.5503 39.917 -80.2463 -78.1326 159.2309 39.4385 42.0682 -80.5683 159.6392 163.1966 40.5601 -79.2323 -61.2076 177.8579 56.9174 60.8978 -60.0367 179.0228 -175.6814 63.3841 -57.5563 -61.3502 177.7128 56.7513 60.7597 -60.1772 178.8613 -175.4896 63.5734 -57.3881 179.9155 58.1793 -58.3278 58.1027 -63.6334 179.8595 -58.2283 -179.9645 63.5284 -179.4653 59.8065 -58.8194 -57.8154 -178.5436 62.8305 58.804 -61.9242 179.4499 -179.7967 59.2391 -58.8668 -58.0735 -179.0377 62.8565 58.4753 -62.4888 179.4053 -0.1978 -179.9971 121.473 -58.3263 -121.8163 58.3844 -1.1403 -179.9964 120.7265 -58.1295 -122.9832 58.1608 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 334 360 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 60 60 60 1.00e+00 60 T NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 116052 LenC2= 15462 LenP2D= 47065. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 2.31D-03 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Using GEDIIS/GDIIS optimizer. local minimum Step number 57 out of a maximum of 334 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00092 0.00155 0.00186 0.00243 0.00247 0.00276 0.00295 0.00321 0.00337 0.00376 0.00389 0.00429 0.00507 0.00554 0.00621 0.00673 0.00742 0.01053 0.01357 0.01392 0.01470 0.01896 0.01942 0.03395 0.03503 0.03608 0.03791 0.03820 0.03929 0.04039 0.04191 0.04461 0.04714 0.04775 0.04839 0.04850 0.04879 0.05019 0.05249 0.05341 0.05377 0.05436 0.05460 0.05596 0.05663 0.05715 0.05767 0.05895 0.05933 0.06029 0.06040 0.06089 0.06138 0.06164 0.06256 0.06293 0.06591 0.06799 0.06950 0.07310 0.07412 0.08163 0.08203 0.08651 0.08880 0.09212 0.09302 0.11710 0.12051 0.12102 0.12386 0.12814 0.12896 0.14312 0.14592 0.15024 0.15329 0.15605 0.15664 0.15755 0.15878 0.15888 0.15948 0.15985 0.15995 0.16001 0.16022 0.16031 0.16034 0.16073 0.16108 0.16147 0.16220 0.16270 0.16314 0.16457 0.16608 0.16769 0.17622 0.18411 0.18530 0.20903 0.21106 0.21645 0.21819 0.22440 0.23025 0.24159 0.24443 0.24771 0.25284 0.26816 0.27369 0.28565 0.28904 0.29109 0.29265 0.29637 0.29928 0.30108 0.30267 0.30484 0.30842 0.31189 0.31573 0.32145 0.32509 0.33686 0.33743 0.33907 0.33912 0.33955 0.33984 0.34018 0.34036 0.34045 0.34068 0.34083 0.34112 0.34150 0.34169 0.34207 0.34229 0.34252 0.34279 0.34297 0.34330 0.34349 0.34367 0.34415 0.34465 0.34527 0.34576 0.34600 0.34670 0.34710 0.34787 0.34930 0.35901 0.36343 0.39102 0.40892 0.42295 0.44253 0.44788 0.45079 0.45258 0.46774 0.48778 0.49395 0.52691 0.52965 0.88571 0.91224 RFO step: Lambda=-6.03071565D-09. 1 2 3 0.00152708 0.00000111 0.00000000 0.00000053 0.00000008 0.00000008 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 R58 R59 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 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 2.77499 1.87047 2.77501 1.87052 2.37781 2.37866 2.79955 2.94880 2.90323 2.91735 2.79828 2.95028 2.90284 2.91805 2.66715 1.93497 2.66470 1.93409 2.91320 2.08527 2.08729 2.91262 2.08507 2.08744 2.90903 2.09736 2.90902 2.09753 2.07493 2.07772 2.07827 2.07699 2.07540 2.07948 2.07833 2.07760 2.07517 2.07932 2.07538 2.07684 2.91983 2.92610 2.09275 2.08918 2.92804 2.08927 2.09339 2.89128 2.09762 2.09285 2.89064 2.09278 2.09655 2.08616 2.08818 2.08728 2.08613 2.08814 2.08728 1.93212 1.93189 1.84562 1.91173 1.91781 1.93985 1.92478 1.92263 1.84564 1.91563 1.91326 1.93932 1.92561 1.92290 2.14701 1.99983 2.11959 2.14908 2.00341 2.12553 2.02508 1.84663 1.85530 1.92644 1.88240 1.92630 2.02355 1.84681 1.85563 1.92782 1.88190 1.92646 1.86450 1.96526 1.91367 1.90258 1.91502 1.90224 1.86412 1.96529 1.91334 1.90301 1.91451 1.90298 1.87861 1.87191 1.89564 1.93253 1.93403 1.94832 1.86135 1.88396 1.88261 1.96524 1.93218 1.93449 1.89590 1.87174 1.88102 1.94761 1.93458 1.93032 1.88133 1.88141 1.86216 1.93376 1.93331 1.96765 1.94799 1.91768 1.93395 1.90838 1.89278 1.86077 1.94939 1.93321 1.91750 1.89032 1.90889 1.86223 1.94977 1.90734 1.93107 1.87058 1.93955 1.86218 1.94677 1.93259 1.90674 1.94526 1.86796 1.86098 2.12910 2.17341 1.98062 2.12863 2.16993 1.98418 1.94076 1.95062 1.91862 1.89959 1.88814 1.86348 1.94013 1.95051 1.91889 1.89985 1.88817 1.86369 -2.87806 -0.78999 1.33102 -2.88066 -0.79229 1.32944 -3.09464 -0.14647 1.09677 -2.23824 -1.01754 1.93062 -2.79790 1.34294 -0.70548 -0.72469 -2.86704 1.36773 1.41281 -0.72954 -2.77796 -1.00590 -3.08600 1.08903 -3.03894 1.16414 -0.94402 1.10550 -0.97460 -3.08276 -3.01280 1.15456 -0.93665 -0.98496 -3.10078 1.09119 1.16263 -0.95320 -3.04441 -3.13515 -0.10095 1.05482 -2.19416 -1.05943 1.97478 -2.80181 1.33810 -0.71073 -0.72420 -2.86748 1.36687 1.41386 -0.72942 -2.77825 1.08774 -3.08808 -1.00938 -0.94739 1.15997 -3.04451 -3.08701 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-0.00028 0.00071 0.00073 -0.00009 -0.00010 -0.00008 -0.00010 -0.00011 -0.00009 -0.00010 -0.00011 -0.00008 -0.00009 -0.00008 -0.00010 -0.00011 -0.00010 -0.00012 -0.00008 -0.00007 -0.00009 -0.00007 -0.00009 -0.00007 -0.00008 -0.00010 -0.00008 -0.00006 -0.00008 -0.00006 0.00004 0.00005 0.00005 0.00001 0.00002 0.00002 0.00003 0.00004 0.00003 -0.00018 -0.00021 -0.00019 -0.00019 -0.00022 -0.00020 -0.00023 -0.00027 -0.00024 -0.00084 -0.00073 -0.00074 -0.00083 -0.00072 -0.00073 -0.00080 -0.00069 -0.00070 -0.00040 -0.00041 -0.00039 -0.00037 -0.00037 -0.00035 -0.00037 -0.00038 -0.00036 -0.00119 -0.00114 -0.00125 -0.00120 -0.00128 -0.00123 0.00009 0.00006 0.00009 0.00006 0.00006 0.00004 2.77498 1.87047 2.77501 1.87052 2.37780 2.37865 2.79954 2.94884 2.90321 2.91735 2.79828 2.95026 2.90285 2.91806 2.66714 1.93496 2.66471 1.93409 2.91319 2.08527 2.08729 2.91262 2.08507 2.08743 2.90905 2.09736 2.90902 2.09753 2.07493 2.07771 2.07827 2.07699 2.07540 2.07947 2.07833 2.07759 2.07517 2.07932 2.07539 2.07684 2.91983 2.92610 2.09275 2.08918 2.92802 2.08927 2.09339 2.89129 2.09762 2.09284 2.89064 2.09279 2.09656 2.08615 2.08818 2.08729 2.08613 2.08814 2.08728 1.93213 1.93188 1.84561 1.91175 1.91781 1.93986 1.92475 1.92264 1.84561 1.91559 1.91332 1.93928 1.92566 1.92289 2.14703 1.99984 2.11957 2.14907 2.00337 2.12549 2.02511 1.84661 1.85529 1.92643 1.88240 1.92630 2.02355 1.84682 1.85560 1.92779 1.88192 1.92648 1.86448 1.96527 1.91368 1.90258 1.91505 1.90221 1.86410 1.96529 1.91333 1.90300 1.91452 1.90300 1.87861 1.87192 1.89564 1.93252 1.93402 1.94831 1.86136 1.88398 1.88260 1.96524 1.93217 1.93449 1.89588 1.87172 1.88102 1.94761 1.93459 1.93035 1.88134 1.88142 1.86220 1.93374 1.93329 1.96763 1.94799 1.91769 1.93393 1.90839 1.89274 1.86081 1.94940 1.93322 1.91747 1.89033 1.90889 1.86222 1.94981 1.90731 1.93110 1.87048 1.93959 1.86218 1.94678 1.93259 1.90676 1.94527 1.86796 1.86096 2.12911 2.17340 1.98061 2.12863 2.16993 1.98418 1.94078 1.95061 1.91862 1.89960 1.88813 1.86347 1.94014 1.95051 1.91889 1.89984 1.88817 1.86369 -2.87809 -0.79002 1.33096 -2.88065 -0.79230 1.32946 -3.09455 -0.14633 1.09685 -2.23811 -1.01749 1.93074 -2.79795 1.34288 -0.70552 -0.72473 -2.86708 1.36770 1.41277 -0.72958 -2.77798 -1.00585 -3.08595 1.08907 -3.03890 1.16419 -0.94397 1.10556 -0.97454 -3.08270 -3.01280 1.15454 -0.93667 -0.98499 -3.10083 1.09115 1.16260 -0.95324 -3.04445 -3.13522 -0.10197 1.05483 -2.19511 -1.05942 1.97383 -2.80174 1.33820 -0.71065 -0.72421 -2.86746 1.36688 1.41384 -0.72940 -2.77825 1.08769 -3.08815 -1.00943 -0.94737 1.15998 -3.04448 -3.08702 -0.97967 1.09905 -0.93527 1.15293 -3.01252 1.09043 -3.10456 -0.98682 -3.04511 -0.95691 1.16083 -0.10853 3.02137 -3.04385 0.08606 -0.02102 -3.13200 -3.04687 0.12533 -0.90457 -3.03264 1.16867 1.19527 -0.93280 -3.01468 -2.98226 1.17285 -0.90902 -0.91159 -3.03969 1.16072 1.18846 -0.93964 -3.02241 -2.98834 1.16675 -0.91603 -0.96556 -3.09230 1.12494 1.10029 -1.02645 -3.09240 -3.09305 1.06340 -1.00255 -0.96315 -3.08967 1.12716 1.10250 -1.02402 -3.09037 -3.09077 1.06590 -1.00046 -3.13655 1.03787 -1.01508 1.02660 -1.08216 -3.13511 -1.02519 -3.13395 1.09628 2.99074 0.92387 -1.12157 -1.16703 3.04929 1.00384 0.85556 -1.21131 3.02643 -2.98006 1.12599 -0.91851 -0.84649 -3.02363 1.21506 1.17671 -1.00043 -3.04493 -0.49562 2.65800 1.59309 -1.53648 -2.66173 0.49189 0.57428 -2.59876 2.74431 -0.42873 -1.51041 1.59973 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.006091 0.001527 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.940144e-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 R54 R55 R56 R57 R58 R59 1 1 2 2 3 4 5 5 5 5 6 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 18 18 18 19 19 19 20 20 20 23 23 23 24 24 24 11 59 12 60 21 22 7 9 13 14 8 10 15 16 21 31 22 32 11 25 26 12 27 28 23 29 24 30 33 34 35 36 37 38 39 40 41 42 43 44 18 19 45 46 20 47 48 21 49 50 22 51 52 53 54 55 56 57 58 1.4685 0.9898 1.4685 0.9898 1.2583 1.2587 1.4815 1.5604 1.5363 1.5438 1.4808 1.5612 1.5361 1.5442 1.4114 1.0239 1.4101 1.0235 1.5416 1.1035 1.1045 1.5413 1.1034 1.1046 1.5394 1.1099 1.5394 1.11 1.098 1.0995 1.0998 1.0991 1.0983 1.1004 1.0998 1.0994 1.0981 1.1003 1.0982 1.099 1.5451 1.5484 1.1074 1.1055 1.5494 1.1056 1.1078 1.53 1.11 1.1075 1.5297 1.1075 1.1094 1.1039 1.105 1.1045 1.1039 1.105 1.1045 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 11 12 7 7 7 9 9 13 8 8 8 10 10 15 5 5 21 6 6 22 5 5 5 11 11 25 6 6 6 12 12 27 1 1 1 9 9 23 2 2 2 10 10 24 5 5 5 33 33 34 5 5 5 36 36 37 6 6 6 39 39 40 6 6 6 42 42 43 18 18 18 19 19 45 17 17 17 20 20 47 17 17 17 21 21 49 18 18 18 22 22 51 3 3 7 4 4 8 11 11 11 53 53 54 12 12 12 56 56 57 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 59 60 9 13 14 13 14 14 10 15 16 15 16 16 21 31 31 22 32 32 11 25 26 25 26 26 12 27 28 27 28 28 9 23 29 23 29 29 10 24 30 24 30 30 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 19 45 46 45 46 46 20 47 48 47 48 48 21 49 50 49 50 50 22 51 52 51 52 52 7 19 19 8 20 20 53 54 55 54 55 55 56 57 58 57 58 58 110.7022 110.689 105.7461 109.5341 109.8825 111.1454 110.2815 110.1586 105.7473 109.7575 109.6216 111.1146 110.3294 110.1742 123.0148 114.5817 121.4436 123.1333 114.7872 121.7838 116.0287 105.804 106.3011 110.3766 107.8533 110.3689 115.9408 105.8145 106.3196 110.4557 107.8247 110.3781 106.8277 112.6011 109.6454 109.0099 109.7228 108.9904 106.806 112.6028 109.6261 109.0346 109.6932 109.0325 107.6361 107.2523 108.6123 110.7259 110.8115 111.6302 106.6476 107.9429 107.8657 112.6001 110.7058 110.8384 108.6271 107.2429 107.7745 111.5898 110.8432 110.5993 107.7924 107.7969 106.6937 110.7963 110.7706 112.7379 111.6115 109.8751 110.8071 109.3421 108.4481 106.6144 111.6919 110.7646 109.8648 108.3072 109.3714 106.6977 111.7135 109.2823 110.6421 107.1762 111.1282 106.6948 111.5416 110.7294 109.2482 111.4553 107.0264 106.6265 121.9883 124.527 113.481 121.9614 124.3281 113.6853 111.1971 111.7622 109.929 108.8384 108.1824 106.7693 111.1615 111.7562 109.9442 108.8531 108.1841 106.7815 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 59 59 59 60 60 60 9 9 13 13 14 14 7 7 7 13 13 13 14 14 14 7 7 7 9 9 9 14 14 14 7 7 7 9 9 9 13 13 13 10 10 15 15 16 16 8 8 8 15 15 15 16 16 16 8 8 8 10 10 10 16 16 16 8 8 8 10 10 10 15 15 15 5 5 31 31 6 6 32 32 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 1 1 1 9 9 9 29 29 29 2 2 2 10 10 10 30 30 30 19 19 19 45 45 45 46 46 46 18 18 18 45 45 45 46 46 46 17 17 17 47 47 47 48 48 48 17 17 49 49 50 50 18 18 51 51 52 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 11 11 11 12 12 12 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 21 21 21 21 22 22 22 22 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 9 23 29 10 24 30 21 31 21 31 21 31 11 25 26 11 25 26 11 25 26 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 22 32 22 32 22 32 12 27 28 12 27 28 12 27 28 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 3 19 3 19 4 20 4 20 1 23 29 1 23 29 1 23 29 2 24 30 2 24 30 2 24 30 53 54 55 53 54 55 53 54 55 56 57 58 56 57 58 56 57 58 20 47 48 20 47 48 20 47 48 21 49 50 21 49 50 21 49 50 22 51 52 22 51 52 22 51 52 3 7 3 7 3 7 4 8 4 8 4 -164.9007 -45.2629 76.262 -165.0496 -45.3947 76.1712 -177.3098 -8.3923 62.8405 -128.2419 -58.3009 110.6166 -160.3077 76.9445 -40.4208 -41.5218 -164.2695 78.3652 80.9479 -41.7998 -159.1651 -57.6337 -176.8151 62.3965 -174.1186 66.7001 -54.0883 63.3407 -55.8407 -176.629 -172.6206 66.1516 -53.6659 -56.434 -177.6618 62.5207 66.6138 -54.6141 -174.4316 -179.6309 -5.784 60.4367 -125.7163 -60.7006 113.1463 -160.5317 76.6677 -40.7219 -41.4938 -164.2943 78.3161 81.0079 -41.7926 -159.1822 62.323 -176.9341 -57.8331 -54.2815 66.4614 -174.4376 -176.8729 -56.13 62.971 -53.5858 66.0601 -172.6029 62.4767 -177.8774 -56.5404 -174.4713 -54.8254 66.5116 -6.2153 173.1178 -174.3925 4.9407 -1.1868 -179.4343 -174.6134 7.1392 -51.8225 -173.7514 66.9645 68.4896 -53.4392 -172.7234 -170.8654 67.2057 -52.0784 -52.2251 -174.1571 66.5103 68.0999 -53.8321 -173.1647 -171.2146 66.8534 -52.4792 -55.3183 -177.1704 64.4581 63.0465 -58.8056 -177.1771 -177.2148 60.9331 -57.4384 -55.1869 -177.0284 64.5788 63.1681 -58.6734 -177.0662 -177.0895 61.069 -57.3238 -179.7011 59.4779 -58.149 58.8305 -61.9905 -179.6174 -58.7261 -179.5471 62.8259 171.4051 52.9759 -64.219 -66.8181 174.7527 57.5577 49.0656 -69.3637 173.4414 -170.7217 64.5379 -52.6044 -48.4795 -173.2199 69.6379 67.4414 -57.299 -174.4413 -28.3292 152.3573 91.3488 -87.9647 -152.4325 28.2541 32.8988 -148.9017 157.2324 -24.5681 -86.5436 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 312.1955999999998 AuxInfo=1/0/N:23,24,13,14,15,16,17,18,19,20,9,10,11,12,21,22,7,8,5,6,1,2,3,4/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:15.3,16.3,19.4,20.4,23.1,24.1/rA:60OOO1O1N4N4NNCCCCCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s5;s6;s1s9;s2s10;s5;s5;s6;s6;;s17;s17;s18;s3s7s19;s4s8s20;s11;s12;s9;s9;s10;s10;s11;s12;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;s23;s23;s24;s24;s24;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9843716 0.0419785 0.0415373 -14.37934 -14.28222 -14.28105 -10.21906 -10.21841 -10.17110 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-0.21105 -0.02202 0.04866 0.10404 0.24963 -0.19809 -0.43409 0.05571 -0.70631 -0.82844 -0.35818 -0.71487 -0.24799 -1.23907 -0.49668 -0.45542 0.57485 0.24912 0.37992 -0.28497 0.09635 0.25744 -0.11138 0.09951 0.07417 0.19799 -0.02238 0.00943 0.03692 0.02091 -0.08254 0.15714 -0.30891 -0.12070 -0.04522 -0.07631 0.07927 -0.14745 -0.24994 -0.04087 -0.16319 -0.01182 0.03688 -0.17929 0.00568 0.17283 0.03417 -0.01645 -0.08578 0.02394 0.02673 0.19900 0.10730 0.11453 -0.11718 0.26576 -0.09139 0.23110 0.00035 0.14331 0.27032 0.20003 0.01237 -0.01006 0.25068 0.02188 -0.00425 -0.00914 -0.01466 -0.04597 0.00053 0.00421 -0.00052 -0.01071 0.00311 -0.02918 -0.01803 0.00614 -0.00008 0.01655 0.00145 0.00015 0.02014 -0.01926 0.00717 -0.00649 -0.02372 0.01048 0.00017 -0.00018 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 59 H 1S 2S 60 H 1S 2S 1 -0.3756 -0.4191 3.3659 3.4126 285.2635 -134.9867 -134.2695 -5.7999 -0.9567 0.0577 279.9277 -140.3224 -139.6053 -5.7999 -0.9567 0.0577 -28.1197 -1.1418 4.3318 0.7295 -23.9029 132.7092 -5.3940 -0.7758 -1.4598 -19.9435 -2360.9583 -971.9688 -616.8486 301.6306 206.9905 8.6544 -4.2144 2.2699 2.7809 -4456.7434 -4799.0208 -242.0663 27.8493 -10.0785 95.9587 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.1955999999998 AuxInfo=1/0/N:23,24,13,14,15,16,17,18,19,20,9,10,11,12,21,22,7,8,5,6,1,2,3,4/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:15.3,16.3,19.4,20.4,23.1,24.1/rA:60OOO1O1N4N4NNCCCCCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s5;s6;s1s9;s2s10;s5;s5;s6;s6;;s17;s17;s18;s3s7s19;s4s8s20;s11;s12;s9;s9;s10;s10;s11;s12;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;s23;s23;s24;s24;s24;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9623435 0.0409974 0.0402397 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= 277 278 280 280 280 MxSgAt= 60 MxSgA2= 60. 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 116052 LenC2= 15305 LenP2D= 46517. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 2.29D-03 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 280 281 281 281 281 MxSgAt= 60 MxSgA2= 60. 1 Closed 1 0 1 -1148.38938646456 -1147.19263610117 1.196750363389 -1148.47706868635 -1.284432585186 -1149.08614862356 -0.609079937210 -1149.09747051497 -0.011321891407 -1149.10409916759 -0.006628652618 -1149.10507520460 -0.000976037017 -1149.10534174639 -0.000266541783 -1149.10537697060 -0.000035224212 -1149.10539252280 -0.000015552197 -1149.10539107306 0.000001449739 -1149.10539350257 -0.000002429516 -1149.10539358343 -0.000000080857 -1149.10539368882 -0.000000105392 -1149.10539369412 -0.000000005298 -1149.10539369417 -0.000000000051 -1149.10539369418 -0.000000000010 -1149.10539369 17 1.145245533353e+03 -6.859882871256e+03 2.455718398175e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1207758268. IVT= 315070 IEndB= 315070 NGot= 4160749568 MDV= 2968323293 LenX= 2968323293 LenY= 2968225508 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= 48828 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.47783522e-01 -1.64873327e-01 1.32425143e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.013239039 0.001565337 -0.027597017 -0.011599236 0.004732542 -0.028921370 -0.014849979 -0.044584409 -0.001851488 0.012876371 0.042969533 0.003525794 -0.004457604 0.000731046 -0.001998862 0.004043704 -0.000281623 -0.001678328 0.019945565 0.007357760 0.001780534 -0.019064088 -0.005996571 0.002719653 -0.019451889 0.003032608 0.000700867 0.019300064 -0.003271014 0.004565983 -0.013671367 0.003597612 0.012928238 0.013450940 -0.006876615 0.011954352 -0.005064598 -0.015211278 0.008067593 -0.004072569 -0.021579289 -0.010668708 0.006916444 0.015275361 0.010141275 0.004746764 0.021120379 -0.008786609 0.004344638 -0.003622698 -0.000141293 -0.002929536 0.005046087 0.000228383 0.000670212 0.004297938 0.000335530 -0.000816033 -0.002146130 0.000900411 0.028788882 0.034525000 0.001783506 -0.028846667 -0.037672209 -0.005499260 0.006282785 0.010790318 0.003968112 -0.007112254 -0.012065491 0.000995735 -0.001144770 0.000363152 -0.004922765 -0.000165673 0.000527231 0.004177808 0.001941467 0.000003149 -0.004872131 -0.000506123 -0.000743868 0.004006450 0.004762071 -0.009451752 0.014037687 -0.006826936 0.007317112 0.014501309 0.002666796 0.005389505 0.000227947 -0.002960665 -0.005082004 -0.000647235 0.005411790 -0.000925439 -0.002419259 -0.005212980 -0.000670740 0.000109638 0.000183983 0.002876032 0.001575705 -0.005229928 0.004370356 -0.002892443 0.008541375 -0.000117830 0.004637498 -0.004231772 0.001929291 0.000325035 0.000432746 -0.003054198 0.001252287 0.005059549 -0.000211786 0.000204085 -0.007128978 0.000726046 -0.003412412 0.003199039 -0.002212860 -0.000363303 -0.007201667 0.000444860 0.003851322 0.005639736 -0.003672296 -0.003112480 -0.001454128 -0.004818371 0.003551628 -0.001471459 -0.004213861 -0.004190990 0.001192177 0.004345943 0.004515763 0.001263669 0.004883624 -0.003760239 0.001063234 0.007567455 -0.004492755 0.001387989 0.007018245 0.005500549 -0.000926338 -0.006363093 -0.005594933 -0.001148655 -0.007456494 0.004521332 0.000397024 0.005940420 -0.002227238 -0.002325277 0.001972989 0.007249689 -0.004530387 -0.003637189 0.000909705 -0.000197582 -0.005752322 -0.002999128 0.001400839 -0.003041321 0.007036599 0.004436259 0.003347392 0.001924265 -0.015002747 -0.003252929 -0.008893899 0.016016733 0.003921361 -0.006768120 0.044584409 0.009958749 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1149.14983648846 -1149.14984563151 -0.000009143051 -1149.14984550394 0.000000127571 -1149.14984567398 -0.000000170036 -1149.14984568678 -0.000000012807 -1149.14984568899 -0.000000002209 -1149.14984568909 -0.000000000102 -1149.14984568903 0.000000000064 -1149.14984569 8 1.143545095145e+03 -6.798252880123e+03 2.426602211828e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1207758268. IVT= 315070 IEndB= 315070 NGot= 4160749568 MDV= 2968323293 LenX= 2968323293 LenY= 2968225508 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= 48828 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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15.955020 15.955847 15.955854 15.958116 15.957812 15.955630 15.955631 2.007674 2.004562 2.460834 2.462530 2.525321 2.525441 2.028989 2.031387 1.464644 1.543442 1.481809 1.520197 1.435048 1.433177 1.524051 1.493005 1.524443 1.563067 1.596381 1.575343 1.521421 1.649998 1.649451 1.429353 1.478886 1.304083 1.232900 1.240536 1.395586 1.390225 1.397455 1.391264 1.361857 1.429973 1.180114 1.176498 1.318583 1.325434 1.349782 1.369853 1.203093 1.448055 1.326651 1.229926 1.451935 1.667456 1.297602 1.338014 1.263013 1.201135 1.242293 1.470736 1.420356 1.454976 1.470059 1.229651 1.230820 1.188635 1.202235 1.308714 1.601428 1.252728 2.074714 2.062632 1.107813 2.046030 2.051275 2.205544 2.203554 2.374349 2.380114 2.154243 2.160260 2.719245 2.695696 1.821104 1.830867 1.695232 1.711670 1.550561 1.520760 1.758277 1.815514 1.758111 1.758214 1.290191 1.318967 1.224981 1.180773 1.270149 1.292728 1.267694 1.320830 1.297411 1.708516 1.506441 1.183938 1.271060 1.254631 1.417976 1.335904 1.412415 1.299852 1.204986 1.380783 1.357605 1.298596 1.311121 1.306871 1.639117 1.344619 1.283007 1.127301 1.219931 1.359712 1.327407 1.211628 1.299696 1.496055 1.370755 1.382713 1.456962 1.572831 1.778398 1.536144 1.687514 1.727784 1.488421 1.584527 1.560478 1.778990 1.451883 1.547771 1.524582 1.399726 1.559337 1.425912 1.472947 1.614944 1.635978 1.689983 1.405013 1.584452 1.352168 1.629823 1.602553 1.647963 1.721725 1.679862 1.565317 1.571401 1.592155 2.129815 1.638451 1.792625 1.873983 1.983811 1.994601 2.209151 2.148203 1.895677 1.824744 2.008012 1.701647 1.836954 2.329511 1.796910 1.676961 2.100357 2.271941 2.124596 2.367515 2.576420 2.199184 2.266928 2.272115 1.858793 1.965190 1.520540 2.083447 2.139849 1.889033 2.147446 2.352413 2.345734 2.283154 2.200770 2.418727 2.539995 2.495781 2.526410 2.621408 2.491741 2.477904 2.489994 2.736200 2.685736 2.660097 2.889134 2.670095 2.608630 2.682856 2.686984 2.861349 2.984593 3.102760 2.928538 2.986167 2.899062 2.857857 2.948885 3.034738 3.048456 2.960768 3.018716 3.000545 2.832758 2.871487 2.908389 2.912936 2.721142 2.707990 2.834756 2.860930 2.618396 2.707515 2.664389 2.589985 2.683145 2.743502 2.803391 2.714318 2.668054 2.605777 2.737942 2.664970 2.631452 2.753878 2.755838 2.690768 2.677852 2.691082 2.694199 2.659555 2.736198 2.692838 2.677750 2.694864 2.670357 2.674884 2.704702 2.804474 3.302664 3.368815 3.180798 3.657969 3.370319 2.927599 4.309835 4.447859 4.662344 4.564327 5.077320 5.151438 57.407504 57.405611 57.409087 57.408406 57.389458 57.389586 57.411826 57.396668 57.397266 57.397717 57.397708 57.401289 57.382106 57.382199 57.385890 57.372086 80.082294 80.082258 80.056583 80.056120 105.851450 105.851451 105.844766 105.844674 1.143545095145D+03 PT30580.700S 2017-06-17T18:56:47.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S|60 H 1S|2S 1.13226 0.85954 0.94013 0.90771 1.10996 1.32049 1.04412 0.31587 0.50228 0.29678 1.13226 0.85955 0.93996 0.90807 1.08500 1.30809 1.08126 0.29037 0.49220 0.33341 1.13249 0.85916 0.97533 0.85334 1.32059 1.06358 1.01270 0.42049 0.19022 0.36038 1.13249 0.85916 0.97566 0.85262 1.32369 1.05987 1.01341 0.42120 0.18708 0.35906 1.15944 0.83073 0.83753 0.78225 0.92689 1.02605 1.04524 0.14750 0.11553 0.16030 1.15944 0.83073 0.83716 0.78430 0.92319 1.03080 1.04425 0.13927 0.11700 0.15913 1.15915 0.83104 0.82386 0.72204 0.86668 0.98290 1.26087 0.02873 0.17315 0.50044 1.15915 0.83104 0.82418 0.72256 0.86001 0.98791 1.26060 0.02392 0.17671 0.50135 1.17434 0.81398 0.74059 0.65588 0.85336 0.79068 0.99522 0.08418 0.05493 0.27232 1.17434 0.81398 0.74070 0.65746 0.86489 0.77788 0.99597 0.09127 0.04744 0.27995 1.17434 0.81410 0.74348 0.52031 0.87726 0.95065 0.75764 0.09508 0.16866 -0.01486 1.17433 0.81410 0.74358 0.52297 0.86457 0.93986 0.78318 0.09366 0.15339 0.00112 1.17424 0.81418 0.73891 0.71315 1.00512 0.91346 0.77820 0.19837 0.16348 0.07531 1.17424 0.81417 0.74053 0.71207 1.01345 0.92864 0.75278 0.17647 0.18370 0.06687 1.17423 0.81419 0.73820 0.71684 1.00621 0.93258 0.76119 0.20296 0.17837 0.06694 1.17424 0.81417 0.74080 0.70996 1.01306 0.91101 0.76982 0.17984 0.16709 0.07553 1.17423 0.81424 0.72344 0.61995 0.84134 0.89489 0.94670 0.02084 0.09741 0.21157 1.17423 0.81424 0.72310 0.62098 0.84169 0.89545 0.94665 0.02247 0.09794 0.21537 1.17419 0.81411 0.72265 0.67213 0.86553 0.90494 0.94016 0.09753 0.16787 0.24095 1.17419 0.81411 0.72232 0.67424 0.86524 0.90382 0.93966 0.09641 0.17109 0.23472 1.17451 0.81401 0.79442 0.20019 0.88525 0.88961 0.72669 0.06695 0.04650 0.13535 1.17452 0.81401 0.79439 0.20492 0.88809 0.88441 0.72555 0.07229 0.04304 0.13820 1.17418 0.81429 0.72548 0.69662 0.89492 0.91060 0.93763 0.16200 0.15718 0.21456 1.17418 0.81429 0.72562 0.69298 0.90282 0.90025 0.94009 0.17532 0.14436 0.21403 0.50689 0.19020 0.51110 0.20146 0.50724 0.18478 0.51098 0.20385 0.52611 0.25408 0.52696 0.24478 0.48830 0.12634 0.48866 0.12609 0.50340 0.17629 0.51045 0.21995 0.50842 0.22184 0.50718 0.20778 0.50588 0.18205 0.50629 0.20689 0.50858 0.21915 0.51056 0.21883 0.50288 0.16917 0.50752 0.21413 0.50644 0.18805 0.50566 0.20370 0.51482 0.25773 0.51469 0.25541 0.51499 0.25757 0.51478 0.25485 0.51115 0.22652 0.51154 0.23066 0.51119 0.22775 0.51158 0.23142 0.50807 0.23964 0.51047 0.26247 0.50970 0.24281 0.50828 0.23957 0.51050 0.26295 0.50980 0.24265 0.48903 0.12828 0.48927 0.12786 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 55 56 57 58 59 60 O O O O N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.429151 -0.430163 -0.188288 -0.184245 -0.031455 -0.025267 -0.348872 -0.347426 -0.435463 -0.443883 -0.086664 -0.090758 -0.574423 -0.562905 -0.591692 -0.555523 -0.344593 -0.352120 -0.600056 -0.595814 0.266525 0.260570 -0.687462 -0.683949 0.302908 0.287439 0.307976 0.285168 0.219808 0.228260 0.385354 0.385250 0.320316 0.269601 0.269741 0.285036 0.312065 0.286827 0.272263 0.270605 0.327958 0.278341 0.305502 0.290642 0.227455 0.229894 0.227449 0.230373 0.262331 0.257798 0.261061 0.257002 0.252292 0.227058 0.247488 0.252153 0.226549 0.247551 0.382690 0.382869 2.00000 -14.36825 -14.27770 -14.27756 -10.21937 -10.21914 -10.16804 -10.16785 -10.16374 -10.16372 -10.13572 -10.13542 -10.12722 -10.12702 -10.10509 -10.10472 -10.08100 -10.08053 -10.07244 -10.07242 -1.19231 -1.19228 -1.14756 -1.14712 -1.12455 -1.12453 -1.01622 -1.01604 -0.92562 -0.92320 -0.92003 -0.88832 -0.87559 -0.87512 -0.85865 -0.85404 -0.82956 -0.80978 -0.78187 -0.75889 -0.75685 -0.74269 -0.73352 -0.72108 -0.71263 -0.70519 -0.67520 -0.67497 -0.65989 -0.65948 -0.65004 -0.64991 -0.63427 -0.63196 -0.61625 -0.60659 -0.59637 -0.59356 -0.59084 -0.58998 -0.58281 -0.57588 -0.57266 -0.56917 -0.56309 -0.56134 -0.55656 -0.55596 -0.55453 -0.55286 -0.55196 -0.55070 -0.54929 -0.53153 -0.52869 -0.52157 -0.52095 -0.51265 -0.51212 -0.49892 -0.49708 -0.48569 -0.47314 -0.47302 -0.46889 -0.44953 -0.44911 -0.41923 -0.41921 -0.41556 -0.41309 -0.24025 -0.23898 -0.20980 -0.20611 -0.17989 -0.17958 -0.15389 -0.15269 -0.13708 -0.13635 -0.13212 -0.13091 -0.12362 -0.12349 -0.10448 -0.10365 -0.09973 -0.09341 -0.08685 -0.08393 -0.07571 -0.07475 -0.06812 -0.06390 -0.06254 -0.05690 -0.05470 -0.05231 -0.04354 -0.04278 -0.03840 -0.03512 -0.03389 -0.02864 -0.02517 -0.02430 -0.02277 -0.02161 -0.01904 -0.01555 -0.01421 -0.00139 0.00334 0.00610 0.00834 0.01108 0.01160 0.01662 0.01861 0.02069 0.02368 0.02508 0.02833 0.03018 0.03607 0.03883 0.04709 0.05047 0.05660 0.06886 0.07080 0.07487 0.08777 0.08892 0.09272 0.09606 0.10151 0.10326 0.10741 0.10787 0.11812 0.11878 0.12451 0.12769 0.13374 0.13390 0.13672 0.14787 0.15019 0.15238 0.15714 0.16409 0.16616 0.17884 0.18329 0.19142 0.19653 0.19982 0.20888 0.21350 0.22149 0.22731 0.23416 0.23878 0.24921 0.25762 0.26199 0.28147 0.28456 0.28803 0.29214 0.30228 0.31383 0.32138 0.32310 0.34235 0.34955 0.35708 0.38253 0.39065 0.39757 0.41571 0.42606 0.44319 0.45041 0.48302 0.51181 0.51873 0.52226 0.54758 0.55208 0.56627 0.57644 0.59266 0.60526 0.60967 0.62321 0.63048 0.63428 0.64356 0.64772 0.67442 0.68989 0.69740 0.70005 0.70611 0.71192 0.71469 0.71956 0.74863 0.75864 0.76306 0.77496 0.78170 0.78898 0.79566 0.80394 0.80907 0.81145 0.81534 0.81984 0.82427 0.83604 0.86863 0.87416 0.87792 0.88141 0.88260 0.92440 0.92766 0.93061 0.94128 0.94420 0.95877 0.96272 0.97004 0.97837 0.98565 0.98656 0.98828 0.99835 1.01314 1.02111 1.03717 1.04775 1.05411 1.06841 1.08361 1.08995 1.09905 1.10104 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57 H 1S 2S 58 H 1S 2S 59 H 1S 2S 60 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S|60 H 1S|2S 1.13230 0.85957 0.93732 0.91982 1.05797 1.16611 1.22853 0.30896 0.41963 0.46208 1.13230 0.85957 0.93738 0.91984 1.06808 1.11939 1.26499 0.32314 0.38839 0.47879 1.13253 0.85914 0.97560 0.86761 1.32096 1.03692 1.01877 0.44672 0.19854 0.37298 1.13253 0.85914 0.97553 0.86689 1.31759 1.03601 1.02325 0.44681 0.20014 0.37336 1.15959 0.83069 0.83979 0.80330 0.89048 1.00669 1.03728 0.16505 0.14586 0.17215 1.15959 0.83069 0.83976 0.80356 0.89298 1.00558 1.03580 0.16521 0.14508 0.17201 1.15928 0.83098 0.82981 0.74489 0.84388 0.96841 1.24458 0.07261 0.17741 0.50672 1.15928 0.83100 0.82938 0.74178 0.85125 0.97219 1.23558 0.08099 0.18255 0.49457 1.17441 0.81401 0.74206 0.64861 0.85047 0.77641 0.98197 0.07688 0.07401 0.23575 1.17441 0.81400 0.74215 0.64843 0.84822 0.78351 0.97675 0.07300 0.07820 0.23535 1.17445 0.81414 0.74421 0.54618 0.83805 0.81871 0.88335 0.05779 0.04856 0.11848 1.17445 0.81414 0.74418 0.54633 0.84495 0.78778 0.90754 0.06592 0.02801 0.13129 1.17430 0.81418 0.74054 0.73592 1.00784 0.87376 0.79038 0.20404 0.14738 0.09163 1.17431 0.81414 0.74155 0.73863 1.02056 0.91635 0.72975 0.21003 0.16581 0.06085 1.17429 0.81419 0.74035 0.73654 0.99617 0.92011 0.75639 0.19957 0.17378 0.07167 1.17432 0.81413 0.74178 0.73795 1.02551 0.86705 0.77327 0.21205 0.14027 0.08227 1.17427 0.81427 0.72286 0.63422 0.83403 0.90693 0.92273 0.02939 0.13211 0.18398 1.17427 0.81427 0.72276 0.63466 0.83412 0.90703 0.92177 0.03011 0.13471 0.18030 1.17424 0.81416 0.72216 0.68704 0.85329 0.89862 0.93299 0.08887 0.15370 0.23548 1.17424 0.81415 0.72231 0.68677 0.85295 0.89614 0.93525 0.08822 0.14607 0.23887 1.17462 0.81400 0.79778 0.24746 0.87167 0.87047 0.71512 0.03779 0.02330 0.13871 1.17462 0.81400 0.79760 0.24767 0.86951 0.87034 0.71780 0.03885 0.02370 0.13723 1.17420 0.81433 0.72295 0.71677 0.90547 0.87510 0.94667 0.18548 0.13503 0.21113 1.17420 0.81433 0.72293 0.71688 0.90850 0.88056 0.93822 0.18728 0.14268 0.20161 0.50814 0.20301 0.50969 0.22908 0.50810 0.20235 0.50974 0.23005 0.51522 0.24681 0.51524 0.24628 0.48604 0.15090 0.48573 0.15343 0.50098 0.18454 0.50402 0.19605 0.50801 0.22892 0.49585 0.17027 0.50320 0.19704 0.50815 0.24129 0.50797 0.22855 0.50411 0.19492 0.50106 0.18394 0.50823 0.24163 0.50300 0.19722 0.49603 0.17154 0.51143 0.26983 0.50944 0.24167 0.50927 0.24024 0.51177 0.27362 0.50358 0.22993 0.50912 0.24936 0.50997 0.25631 0.50331 0.22653 0.50490 0.24990 0.50455 0.26051 0.50469 0.24207 0.50491 0.25008 0.50455 0.26053 0.50468 0.24193 0.47410 0.13082 0.47415 0.13092 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 55 56 57 58 59 60 O O O O N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.492286 -0.491864 -0.229770 -0.231252 -0.050857 -0.050248 -0.378562 -0.378555 -0.374598 -0.374024 -0.043915 -0.044585 -0.579980 -0.572002 -0.583068 -0.568593 -0.354783 -0.354005 -0.560541 -0.554975 0.309081 0.308682 -0.687127 -0.687189 0.288844 0.261234 0.289551 0.260213 0.237969 0.238475 0.363064 0.360845 0.314480 0.299925 0.263071 0.333883 0.299752 0.250560 0.263476 0.300966 0.314996 0.250140 0.299786 0.332428 0.218746 0.248892 0.250489 0.214619 0.266495 0.241525 0.233721 0.270166 0.245204 0.234940 0.253237 0.245009 0.234917 0.253395 0.395072 0.394933 2.00000 -2.17838803e-03 -6.49235209e-02 5.58254163e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0055 -0.1650 1.4189 1.4285 307.0164 -134.3238 -132.1285 -26.5380 -2.0862 -1.2987 293.4950 -147.8452 -145.6498 -26.5380 -2.0862 -1.2987 8.6590 6.2941 -29.0001 1.8019 -5.5507 92.8233 -1.5367 1.4155 -10.3572 -2.2982 54.2776 -1094.2417 -534.9997 -1045.1191 -416.8071 -108.2799 -47.9496 -23.5178 -41.1760 -4506.1327 -4772.0007 -262.0961 22.5634 -36.3287 28.8389 0 -1149.1498457 3.288E-9 4.609E-6 218.2063661,-109.9192687,-108.2870974,-19.7303584,-1.5510558,-0.9655826 C01 [X(C16H36N4O4)] 0.0279748 -0.0147379 0.3122939 @ 0.000001567 0.000008667 0.000003615 0.000001939 0.000000506 -0.000006334 0.000000228 0.000009459 0.000003073 -0.000000131 -0.000014188 -0.000003169 0.000015902 0.000004491 0.000005640 -0.000004595 -0.000008657 -0.000004142 -0.000006894 0.000001257 -0.000012718 0.000012550 -0.000011720 0.000015988 -0.000005109 -0.000000383 0.000001208 -0.000009087 -0.000000561 0.000001100 0.000003835 -0.000007596 -0.000005074 0.000001823 -0.000001596 0.000004794 -0.000003018 0.000000836 0.000002822 -0.000003070 0.000001777 -0.000002013 0.000002265 0.000003672 0.000001525 0.000006457 0.000002133 -0.000001619 -0.000005920 0.000002669 0.000000844 0.000007685 -0.000008282 0.000002965 0.000007849 0.000003631 -0.000000224 -0.000009941 0.000008962 -0.000009613 -0.000003018 -0.000014485 -0.000002861 -0.000003750 0.000016375 0.000006470 -0.000000189 0.000008656 0.000001043 0.000000803 -0.000001978 -0.000002357 0.000001937 0.000001174 0.000001747 0.000000225 0.000001005 0.000001331 0.000000273 -0.000001032 -0.000003349 -0.000000767 0.000001602 -0.000002462 -0.000004014 0.000005537 0.000001702 0.000001276 -0.000001517 -0.000002639 0.000001208 -0.000000254 0.000012727 -0.000001815 0.000000959 -0.000011698 -0.000001777 0.000001090 -0.000001268 0.000002302 -0.000001879 -0.000000556 0.000001006 0.000000072 0.000000885 -0.000001801 0.000001134 0.000000737 -0.000003274 0.000003004 -0.000004054 0.000000561 0.000002338 0.000002267 -0.000001237 -0.000003441 0.000000037 0.000000050 -0.000005215 -0.000001765 -0.000000795 -0.000004057 0.000000341 -0.000001658 0.000000929 0.000000251 0.000000375 -0.000001182 -0.000002290 0.000000214 0.000001362 -0.000001773 0.000001067 -0.000000234 -0.000001276 0.000000408 0.000000427 -0.000000179 -0.000000299 0.000001849 0.000000104 -0.000000594 0.000000694 0.000000839 -0.000000850 0.000000914 0.000000292 -0.000000998 0.000000188 0.000000487 0.000000676 -0.000001838 -0.000000579 0.000004174 -0.000002271 0.000002170 -0.000000427 0.000001805 0.000004452 -0.000000087 0.000000429 0.000004234 -0.000000462 0.000001706 0.000002074 -0.000000212 -0.000002242 -0.000002408 -0.000000725 -0.000002491 -0.000002899 -0.000001488 -0.000002490 -0.000003086 0.000000466 -0.000000702 0.000002788 -0.000001123 -0.000001020 0.000001852 312.1955999999998 AuxInfo=1/0/N:23,24,13,14,15,16,17,18,19,20,9,10,11,12,21,22,7,8,5,6,1,2,3,4/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:15.3,16.3,19.4,20.4,23.1,24.1/rA:60OOO1O1N4N4NNCCCCCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s5;s6;s1s9;s2s10;s5;s5;s6;s6;;s17;s17;s18;s3s7s19;s4s8s20;s11;s12;s9;s9;s10;s10;s11;s12;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;s23;s23;s24;s24;s24;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000086669 EM64L-G09RevD.01 17-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 174 C1[X(C16H36N4O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 312.1955999999998 2 1 AuxInfo=1/0/N:23,24,13,14,15,16,17,18,19,20,9,10,11,12,21,22,7,8,5,6,1,2,3,4/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:15.3,16.3,19.4,20.4,23.1,24.1/rA:60OOO1O1N4N4NNCCCCCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s5;s6;s1s9;s2s10;s5;s5;s6;s6;;s17;s17;s18;s3s7s19;s4s8s20;s11;s12;s9;s9;s10;s10;s11;s12;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;s23;s23;s24;s24;s24;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9582.inp" -scrdir="/scratch/" chk=000086669-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000086669 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 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000414 0.000066 0.066593 0.022327 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.451150e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2078.9557289412 312 720 312 95 95 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 60 60 60 1.00e+00 60 T C16H36N4O4(2+) 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 0 0 0 0 0 0 312.1955999999998 AuxInfo=1/0/N:23,24,13,14,15,16,17,18,19,20,9,10,11,12,21,22,7,8,5,6,1,2,3,4/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:15.3,16.3,19.4,20.4,23.1,24.1/rA:60OOO1O1N4N4NNCCCCCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s5;s6;s1s9;s2s10;s5;s5;s6;s6;;s17;s17;s18;s3s7s19;s4s8s20;s11;s12;s9;s9;s10;s10;s11;s12;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;s23;s23;s24;s24;s24;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9623435 0.0409974 0.0402397 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 116052 LenC2= 15305 LenP2D= 46517. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 2.29D-03 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 279 280 281 281 282 MxSgAt= 60 MxSgA2= 60. 1 Closed 1 0 1 -1148.43765429184 -1146.80003120186 1.637623089977 -1148.40828816408 -1.608256962219 -1149.13208476697 -0.723796602890 -1149.14335667963 -0.011271912666 -1149.14901707403 -0.005660394400 -1149.14956508668 -0.000548012643 -1149.14978568304 -0.000220596365 -1149.14985300739 -0.000067324347 -1149.14985809421 -0.000005086826 -1149.14980004582 0.000058048398 -1149.14980312054 -0.000003074719 -1149.14980151889 0.000001601648 -1149.14980375085 -0.000002231958 -1149.14980385807 -0.000000107225 -1149.14980386020 -0.000000002133 -1149.14980386022 -0.000000000012 -1149.14980386025 -0.000000000039 -1149.14980386 18 1.143545361790e+03 -6.798253089557e+03 2.426602194965e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 314974 IEndB= 314974 NGot= 939524096 MDV= 939323419 LenX= 939323419 LenY= 939225634 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 60. Will process 61 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111111 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= 939523180 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 72. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 72 NMatS0= 72 NMatT0= 0 NMatD0= 72 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 There are 183 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 183 vectors produced by pass 0 Test12= 2.06D-14 1.00D-09 XBig12= 2.27D+02 3.68D+00. AX will form 72 AO Fock derivatives at one time. 180 vectors produced by pass 1 Test12= 2.06D-14 1.00D-09 XBig12= 7.75D+01 9.77D-01. 180 vectors produced by pass 2 Test12= 2.06D-14 1.00D-09 XBig12= 1.35D-01 2.53D-02. 180 vectors produced by pass 3 Test12= 2.06D-14 1.00D-09 XBig12= 2.47D-05 2.98D-04. 82 vectors produced by pass 4 Test12= 2.06D-14 1.00D-09 XBig12= 1.53D-09 3.19D-06. 4 vectors produced by pass 5 Test12= 2.06D-14 1.00D-09 XBig12= 8.57D-14 2.30D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 809 with 183 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 219.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 302.339 10.828 192.541 -3.250 2.875 163.365 366.697 14.899 368.072 -5.514 8.332 274.412 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5944.900S 2017-06-17T19:21:59.000+02:00 -18.95536 -18.95534 -18.94869 -18.94798 -14.36839 -14.36824 -14.27770 -14.27756 -10.21937 -10.21914 -10.16803 -10.16784 -10.16373 -10.16371 -10.13573 -10.13542 -10.12721 -10.12702 -10.10509 -10.10472 -10.08100 -10.08053 -10.07243 -10.07242 -1.19231 -1.19229 -1.14757 -1.14712 -1.12455 -1.12453 -1.01622 -1.01604 -0.92562 -0.92320 -0.92003 -0.88832 -0.87559 -0.87512 -0.85864 -0.85404 -0.82956 -0.80977 -0.78187 -0.75889 -0.75684 -0.74269 -0.73351 -0.72107 -0.71263 -0.70519 -0.67520 -0.67497 -0.65989 -0.65948 -0.65004 -0.64991 -0.63427 -0.63196 -0.61625 -0.60659 -0.59637 -0.59356 -0.59084 -0.58997 -0.58281 -0.57588 -0.57267 -0.56917 -0.56309 -0.56134 -0.55656 -0.55596 -0.55453 -0.55286 -0.55195 -0.55070 -0.54929 -0.53153 -0.52869 -0.52157 -0.52095 -0.51265 -0.51211 -0.49892 -0.49708 -0.48569 -0.47314 -0.47302 -0.46889 -0.44954 -0.44911 -0.41923 -0.41920 -0.41556 -0.41309 -0.24026 -0.23899 -0.20980 -0.20611 -0.17988 -0.17957 -0.15389 -0.15269 -0.13708 -0.13635 -0.13212 -0.13091 -0.12362 -0.12348 -0.10448 -0.10365 -0.09973 -0.09341 -0.08685 -0.08393 -0.07571 -0.07474 -0.06811 -0.06389 -0.06254 -0.05689 -0.05470 -0.05230 -0.04354 -0.04278 -0.03840 -0.03511 -0.03389 -0.02863 -0.02517 -0.02430 -0.02277 -0.02161 -0.01904 -0.01555 -0.01420 -0.00138 0.00334 0.00611 0.00835 0.01109 0.01161 0.01662 0.01861 0.02069 0.02368 0.02509 0.02832 0.03018 0.03607 0.03884 0.04709 0.05047 0.05659 0.06887 0.07081 0.07488 0.08778 0.08892 0.09273 0.09605 0.10151 0.10326 0.10741 0.10788 0.11813 0.11878 0.12452 0.12769 0.13375 0.13391 0.13672 0.14788 0.15019 0.15238 0.15716 0.16410 0.16616 0.17885 0.18330 0.19143 0.19653 0.19982 0.20888 0.21351 0.22150 0.22732 0.23416 0.23878 0.24921 0.25762 0.26198 0.28146 0.28456 0.28805 0.29216 0.30229 0.31380 0.32137 0.32312 0.34236 0.34959 0.35706 0.38251 0.39065 0.39758 0.41573 0.42608 0.44318 0.45041 0.48302 0.51180 0.51873 0.52226 0.54757 0.55208 0.56629 0.57646 0.59265 0.60527 0.60967 0.62322 0.63048 0.63429 0.64357 0.64773 0.67442 0.68988 0.69740 0.70005 0.70611 0.71191 0.71468 0.71957 0.74863 0.75862 0.76306 0.77496 0.78171 0.78899 0.79567 0.80395 0.80907 0.81146 0.81533 0.81983 0.82428 0.83604 0.86863 0.87416 0.87792 0.88141 0.88260 0.92441 0.92766 0.93060 0.94128 0.94420 0.95878 0.96272 0.97004 0.97837 0.98565 0.98655 0.98828 0.99836 1.01313 1.02112 1.03717 1.04774 1.05411 1.06841 1.08361 1.08995 1.09905 1.10103 1.14222 1.15573 1.17145 1.17923 1.21319 1.28725 1.39050 1.39983 1.49545 1.49748 1.51008 1.51570 22.19036 22.25612 22.26944 22.27102 22.34779 22.34792 22.36472 22.37655 22.37836 22.40967 22.41042 22.42696 22.44526 22.44540 22.47693 22.48817 31.21332 31.21399 31.26133 31.27176 41.29999 41.30003 41.36017 41.36165 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 55 56 57 58 59 60 O O O O N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.492313 -0.491853 -0.229760 -0.231292 -0.050774 -0.050160 -0.378679 -0.378578 -0.374752 -0.373812 -0.043692 -0.044677 -0.580004 -0.571812 -0.583317 -0.568532 -0.354775 -0.353985 -0.560540 -0.555006 0.309166 0.308739 -0.687202 -0.687153 0.288871 0.261259 0.289543 0.260145 0.237898 0.238506 0.363069 0.360840 0.314471 0.299902 0.263060 0.333844 0.299702 0.250508 0.263515 0.301044 0.315006 0.250136 0.299742 0.332412 0.218737 0.248891 0.250486 0.214607 0.266480 0.241528 0.233724 0.270174 0.245224 0.234944 0.253230 0.244993 0.234893 0.253382 0.395064 0.394932 2.00000 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 O O O O N N N N C C C C C C C C C C C C C C C C -0.097248 -0.096921 -0.229760 -0.231292 -0.050774 -0.050160 -0.015610 -0.017738 0.175378 0.175875 0.194205 0.193829 0.297429 0.312242 0.296248 0.313759 0.112853 0.111108 -0.052532 -0.051107 0.309166 0.308739 0.046196 0.046115 2.00000 -2.88793025e-02 3.33836138e-02 -3.10865233e-01 3.02339370e+02 1.08282254e+01 1.92541047e+02 -3.25000822e+00 2.87489244e+00 1.63364951e+02 -13.7467 -9.3011 -4.4016 -0.0013 0.0007 0.0020 2.0953 14.3683 22.2861 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -9.3509 14.1884 22.2501 29.0038 52.9865 61.8232 73.1633 80.6235 89.7963 90.4630 98.4295 114.4757 115.5248 127.8948 137.2323 164.3839 171.6717 193.5907 219.3450 221.6468 228.0113 239.5742 249.6884 255.3804 263.7734 277.9669 294.5081 296.0379 309.0245 322.3390 327.5373 335.8559 339.2841 346.2401 353.9171 358.7613 361.5429 364.1261 387.2886 417.0053 418.5023 431.9973 447.0732 455.2151 459.7040 463.2824 468.6314 537.3546 551.3821 597.0779 611.3865 692.8271 708.5873 728.7784 738.2414 746.0630 790.5372 815.7559 817.0989 846.1470 847.1912 869.9071 871.6406 903.4294 929.1602 933.4946 934.6243 944.0670 947.8572 952.9559 975.3517 977.9905 1037.4323 1042.4353 1051.5848 1052.5563 1069.6959 1075.7956 1076.4036 1081.4207 1103.2974 1103.8178 1113.3580 1122.3627 1122.7085 1155.5262 1159.1179 1162.3974 1170.7941 1207.9393 1208.9220 1228.9395 1229.7906 1244.4358 1245.2306 1246.8395 1251.3765 1292.0457 1300.7832 1301.2252 1302.7261 1316.9000 1323.0324 1323.4469 1349.8698 1350.2942 1352.9724 1365.7393 1379.9994 1380.6581 1402.2732 1402.5255 1403.4929 1403.7058 1426.3030 1426.6038 1437.6291 1440.8573 1443.2456 1445.0096 1453.4619 1453.9153 1457.3502 1457.9681 1469.5605 1469.5966 1471.5530 1473.7701 1473.9114 1477.6667 1478.4362 1483.8155 1484.5827 1485.2146 1501.3178 1502.0772 1633.0078 1636.1732 2972.4806 2976.2014 2978.9108 2980.8056 2989.8260 2993.0083 2993.4116 3001.0275 3021.6342 3022.6638 3026.8919 3028.0261 3028.8715 3029.8268 3033.1470 3033.7063 3052.3450 3076.0713 3088.5138 3088.8424 3100.1499 3100.6228 3107.3968 3107.5264 3150.8159 3152.5234 3157.8944 3159.2692 3162.5990 3164.2574 3167.5559 3167.6810 3528.6353 3534.2005 3585.5466 3585.9510 3.8798 4.4973 4.0240 3.8442 4.0958 2.9622 3.1892 2.7895 4.1275 4.1195 3.9406 4.4003 3.3982 2.8854 2.4423 2.5505 2.3960 3.3601 1.1517 1.1714 2.6579 4.2901 1.5876 1.5020 1.5668 4.4741 1.4333 1.2500 2.0070 2.2786 2.1375 1.1777 1.3198 2.2092 1.7453 2.2747 1.8056 1.6353 2.6388 2.8010 2.8493 2.7858 2.6947 2.4633 2.2361 2.6165 2.8697 2.8944 2.8859 2.9410 2.9676 4.6121 3.5507 1.6318 4.2265 2.2717 1.5526 3.7045 3.5060 3.6287 3.6308 2.4074 2.3582 1.5952 3.7499 1.7143 1.8107 2.0692 2.0525 3.9644 2.8851 3.0279 3.5582 3.8336 2.0963 2.1744 2.1819 1.4016 1.4022 2.2229 1.9056 1.8761 1.5027 1.6478 1.6462 2.1176 1.7215 1.9865 1.7457 1.6150 1.6163 1.6661 1.7112 1.2990 1.3167 1.3397 1.4256 1.1302 1.1986 1.1944 1.1608 1.3410 1.2445 1.2558 1.2605 1.2713 1.4691 1.5472 1.3771 1.3778 1.1396 1.1414 1.1901 1.1927 1.1603 1.1601 1.0910 1.0931 1.0868 1.0839 1.0839 1.1104 1.2135 1.2330 1.0739 1.0763 1.0716 1.0512 1.0553 1.0646 1.0714 1.1100 1.0935 1.0949 1.0660 1.0670 6.7416 6.7582 1.0601 1.0598 1.0846 1.0845 1.0623 1.0371 1.0370 1.0604 1.0578 1.0575 1.0979 1.0304 1.0299 1.0994 1.0311 1.0310 1.1025 1.1037 1.0989 1.0989 1.1035 1.1038 1.1061 1.1064 1.1062 1.1061 1.1071 1.1070 1.1063 1.1064 1.1074 1.1070 1.0807 1.0809 1.0668 1.0668 0.0002 0.0005 0.0012 0.0019 0.0068 0.0067 0.0101 0.0107 0.0196 0.0199 0.0225 0.0340 0.0267 0.0278 0.0271 0.0406 0.0416 0.0742 0.0326 0.0339 0.0814 0.1451 0.0583 0.0577 0.0642 0.2037 0.0732 0.0645 0.1129 0.1395 0.1351 0.0783 0.0895 0.1560 0.1288 0.1725 0.1391 0.1277 0.2332 0.2870 0.2940 0.3063 0.3173 0.3007 0.2784 0.3309 0.3713 0.4924 0.5169 0.6177 0.6536 1.3044 1.0504 0.5106 1.3571 0.7450 0.5717 1.4524 1.3791 1.5307 1.5354 1.0734 1.0556 0.7671 1.9074 0.8802 0.9319 1.0866 1.0865 2.1211 1.6171 1.7063 2.2563 2.4545 1.3658 1.4193 1.4709 0.9557 0.9572 1.5316 1.3667 1.3468 1.0975 1.2229 1.2225 1.6660 1.3627 1.5814 1.4099 1.3884 1.3917 1.4825 1.5248 1.1852 1.2029 1.2271 1.3153 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