Gaussian 09 GINC-KIMIK2023 CBGUSER 000149301 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 256.21339999999987 0 1 AuxInfo=1/0/N:19,20,21,16,17,18,8,6,7,3,4,14,15,2,11,5,9,12,13,10,1/E:(1,2,3)(4,5,6)(8,9)(10,11)/CRV:12.3,13.3,15.3,16.3,17.3,18.3/rA:53OCCCC3CCCC3CC3C3CC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s6s7;;s9;;s1s5s9;s11;s5s11;s9s11;s10;s10;s10;s13;s13;s13;s2;s3;s3;s4;s4;s6;s6;s7;s7;s8;s8;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17507.inp" -scrdir="/scratch/" chk=000149301.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000149301 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 12 53 3 4 5 22 6 23 24 7 25 26 12 14 8 27 28 8 29 30 31 32 10 12 15 16 17 18 13 14 15 19 20 21 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 1.3639 0.9693 1.5388 1.5388 1.5178 1.0984 1.5279 1.097 1.0951 1.5278 1.0981 1.0963 1.394 1.3939 1.5258 1.097 1.0959 1.5259 1.0958 1.0971 1.097 1.0958 1.4934 1.3949 1.395 1.5595 1.5595 1.564 1.4915 1.3948 1.395 1.5602 1.5602 1.5648 1.0823 1.0776 1.0966 1.0967 1.098 1.0966 1.0967 1.0934 1.0938 1.0963 1.0963 1.0962 1.0953 1.0964 1.0955 1.0963 1.0965 1.097 1.0964 1.0964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 3 3 3 4 4 5 2 2 2 6 6 23 2 2 2 7 7 25 2 2 12 3 3 3 8 8 27 4 4 4 8 8 29 6 6 6 7 7 31 10 10 12 9 9 9 16 16 17 13 13 14 1 1 5 11 11 11 19 19 20 5 5 11 9 9 11 10 10 10 35 35 36 10 10 10 38 38 39 10 10 10 41 41 42 13 13 13 44 44 45 13 13 13 47 47 48 13 13 13 50 50 51 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 53 4 5 22 5 22 22 6 23 24 23 24 24 7 25 26 25 26 26 12 14 14 8 27 28 27 28 28 8 29 30 29 30 30 7 31 32 31 32 32 12 15 15 16 17 18 17 18 18 14 15 15 5 9 9 19 20 21 20 21 21 11 33 33 11 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 110.8925 110.9784 111.8265 104.6605 111.8738 108.5586 108.612 111.4314 110.6382 111.9957 109.4401 105.8201 107.3156 111.4371 109.8917 110.6964 109.2161 109.1212 106.3364 120.7124 119.1473 120.1403 111.6633 109.4284 109.6716 109.4708 109.6234 106.8632 111.6621 109.6074 109.4122 109.6178 109.482 106.9426 111.6848 109.4332 109.6298 109.407 109.6346 106.9332 120.7939 119.2104 119.9957 111.186 111.2026 115.3363 107.6175 105.503 105.4983 120.0006 119.9924 120.0069 120.0701 119.9977 119.9322 111.2523 111.2623 115.4117 107.5457 105.4284 105.4215 119.9282 121.7056 118.3371 119.9966 121.4695 118.5337 112.4053 112.3443 110.2167 109.9625 105.9252 105.5706 110.6969 110.8479 113.4355 107.3608 107.6344 106.5817 112.6365 110.3455 111.3619 107.2994 107.0975 107.8772 111.3055 112.0589 110.775 107.0781 107.8634 107.5523 111.9988 111.327 110.7787 107.1207 107.5371 107.873 110.9725 111.6214 111.6269 106.7865 106.7903 108.8041 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 53 53 4 4 4 5 5 5 22 22 22 3 3 3 5 5 5 22 22 22 3 3 4 4 22 22 2 2 2 23 23 23 24 24 24 2 2 2 25 25 25 26 26 26 2 2 14 14 2 2 12 12 3 3 3 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 12 12 12 15 15 15 10 10 15 15 10 10 12 12 9 9 9 17 17 17 18 18 18 9 9 9 16 16 16 18 18 18 9 9 9 16 16 16 17 17 17 14 14 14 15 15 15 13 13 15 15 13 13 14 14 11 11 11 20 20 20 21 21 21 11 11 11 19 19 19 21 21 21 11 11 11 19 19 19 20 20 20 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 12 12 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 14 14 14 14 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 13 13 13 13 13 13 14 14 14 14 15 15 15 15 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 5 9 6 23 24 6 23 24 6 23 24 7 25 26 7 25 26 7 25 26 12 14 12 14 12 14 8 27 28 8 27 28 8 27 28 8 29 30 8 29 30 8 29 30 1 9 1 9 11 33 11 33 7 31 32 7 31 32 7 31 32 6 31 32 6 31 32 6 31 32 16 17 18 16 17 18 1 5 1 5 11 34 11 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 19 20 21 19 20 21 5 33 5 33 9 34 9 34 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 49 50 51 52 50 51 52 50 51 52 -24.2935 155.7302 -54.7135 -176.7124 63.6079 179.5971 57.5982 -62.0816 62.2003 -59.7986 -179.4784 54.7155 -66.4893 176.352 -179.6215 59.1737 -57.985 -59.7822 179.013 61.8543 -147.3793 32.6089 87.4249 -92.5869 -32.383 147.6052 54.8025 -66.5576 176.5215 177.4915 56.1314 -60.7895 -67.1639 171.4761 54.5551 -54.7986 -176.4658 66.5637 66.7993 -54.8679 -171.8383 -177.3449 60.9879 -55.9826 0.0285 -179.9952 -179.9595 0.0167 179.9995 1.9939 -0.0123 -178.0179 -54.6455 66.6515 -176.3643 66.6899 -172.0131 -55.0288 -176.3924 -55.0954 61.8889 54.6437 -66.6685 176.3597 176.3049 54.9927 -61.9792 -66.6782 172.0096 55.0378 179.9761 60.0736 -59.9785 0.0078 -119.8947 120.0532 -0.005 -179.9813 179.963 -0.0133 179.9739 -0.1442 0.0054 179.8872 62.7806 -61.8805 -179.3087 -175.2104 60.1285 -57.2996 -62.9369 172.402 54.9738 52.5212 171.5466 -68.5917 -69.4775 49.5479 169.4096 178.2459 -62.7287 57.1329 63.854 -56.0306 -175.8054 -173.0333 67.0821 -52.6927 -59.2765 -179.1611 61.0641 59.9971 -59.8992 -179.9503 -119.936 120.1677 0.1166 -179.9288 -1.8565 0.0044 178.0766 179.9322 0.0469 -0.0009 -179.8862 178.074 -62.0484 58.0675 -59.8494 60.0282 -179.8558 52.2725 172.1501 -67.734 61.7491 -178.345 -58.3096 -60.3214 59.5846 179.62 -172.4479 -52.542 67.4934 179.9375 -61.0739 60.9404 -56.8725 62.1161 -175.8696 56.7398 175.7284 -62.2572 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 318 318 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 53 53 53 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18145 NPrTT= 89790 LenC2= 16256 LenP2D= 50554. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 2.18D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00229 0.00230 0.00230 0.00231 0.00253 0.00278 0.00485 0.00525 0.00570 0.00630 0.00759 0.00881 0.01322 0.01535 0.01627 0.01718 0.01840 0.01910 0.02152 0.02156 0.02160 0.02174 0.02398 0.03630 0.03687 0.03719 0.03986 0.04164 0.04810 0.04832 0.04959 0.04984 0.05038 0.05131 0.05209 0.05248 0.05279 0.05387 0.05398 0.05425 0.05443 0.05448 0.05496 0.05506 0.05537 0.05571 0.05580 0.05623 0.05664 0.05684 0.05736 0.06274 0.06471 0.06592 0.08002 0.08133 0.08142 0.08162 0.08213 0.08374 0.08714 0.11984 0.12076 0.14150 0.14498 0.15025 0.15208 0.15478 0.15778 0.15968 0.15982 0.15996 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16008 0.16049 0.16124 0.16217 0.16300 0.16464 0.17365 0.17615 0.21145 0.22374 0.23483 0.24429 0.25060 0.25150 0.26395 0.26565 0.26736 0.26806 0.26874 0.26892 0.27508 0.27786 0.28248 0.29234 0.29337 0.29676 0.30031 0.31365 0.32765 0.33622 0.33869 0.33918 0.33956 0.34000 0.34010 0.34014 0.34017 0.34023 0.34042 0.34057 0.34060 0.34066 0.34077 0.34078 0.34083 0.34086 0.34090 0.34097 0.34101 0.34121 0.34141 0.34146 0.34152 0.34187 0.34203 0.34256 0.34670 0.34700 0.35128 0.35809 0.37685 0.40008 0.43352 0.43615 0.46277 0.46628 0.47962 0.48929 0.53137 0.56625 RFO step: Lambda=-9.04039177D-08. 1 2 0.00076121 0.00000079 0.00000074 0.00000009 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 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 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 2.68260 1.86993 2.93083 2.95286 2.89612 2.11581 2.92296 2.09190 2.09575 2.92295 2.09522 2.09271 2.69637 2.66727 2.92483 2.09804 2.09232 2.92444 2.09222 2.09892 2.09723 2.09237 2.92952 2.68979 2.68098 2.93389 2.94799 2.94763 2.92686 2.67610 2.67367 2.94629 2.94558 2.93031 2.06889 2.06088 2.09013 2.09011 2.08914 2.09027 2.09167 2.08110 2.08089 2.09042 2.09198 2.09145 2.08816 2.08916 2.08796 2.09166 2.08917 2.08958 2.08965 2.08973 1.91655 1.91106 2.00293 1.82719 1.94047 1.86964 1.90475 1.93981 1.91964 1.90980 1.93115 1.89367 1.86809 1.95023 1.88295 1.92935 1.91470 1.92866 1.85492 2.09193 2.12915 2.06141 1.94453 1.90853 1.91747 1.90718 1.92231 1.86190 1.94425 1.91803 1.90901 1.92439 1.90443 1.86179 1.94214 1.90449 1.92358 1.90459 1.92359 1.86359 2.13088 2.11847 2.03383 1.95745 1.91712 1.91837 1.87693 1.87659 1.91643 2.09162 2.14165 2.04991 2.09399 2.05521 2.13395 1.90959 1.91321 1.96443 1.90421 1.88640 1.88498 2.13142 2.06796 2.08380 2.15582 2.05637 2.07099 1.95523 1.95571 1.90056 1.89472 1.87705 1.87737 1.93034 1.91664 1.93883 1.88673 1.89523 1.89489 1.94016 1.93030 1.91711 1.89455 1.89419 1.88629 1.92662 1.94753 1.93299 1.88264 1.89096 1.88113 1.94925 1.92525 1.93310 1.88230 1.88147 1.89048 1.91186 1.95109 1.94968 1.87892 1.87845 1.89107 0.10425 -3.04595 -0.99605 -3.14078 1.09499 3.09100 0.94627 -1.10114 1.00344 -1.14129 3.09448 0.98517 -1.12091 3.14090 -3.06654 1.11056 -0.91081 -0.98686 -3.09294 1.16887 -2.74151 0.44081 1.36089 -1.73998 -0.69766 2.48466 0.99649 -1.11357 3.13170 3.13458 1.02452 -1.01339 -1.10412 3.06900 1.03109 -0.96551 -3.10355 1.14126 1.12196 -1.01608 -3.05446 -3.12163 1.02352 -1.01486 0.03528 -3.09730 3.13772 0.00514 3.09575 -0.04745 -0.00580 3.13419 -0.95909 1.14353 -3.09855 1.15177 -3.02880 -0.98769 -3.09151 -0.98888 1.05222 0.94224 -1.16033 3.08169 3.07662 0.97405 -1.06712 -1.16721 3.01340 0.97224 -3.13756 1.05945 -1.05098 0.00348 -2.08269 2.09006 0.00806 3.14083 -3.13301 -0.00024 3.13774 -0.00110 -0.00437 3.13997 1.06468 -1.06986 3.13866 -3.10896 1.03969 -1.03498 -1.04618 3.10247 1.02780 1.05812 3.13901 -1.04778 -1.07660 1.00430 3.10068 -3.11347 -1.03258 1.06381 1.04163 -1.06426 3.13831 -3.10630 1.07099 -1.00962 -1.06921 3.10808 1.02747 1.05213 -1.03534 -3.13355 -2.08748 2.10823 0.01003 -3.13818 0.00503 0.00153 -3.13844 -3.13975 -0.00093 0.00378 -3.14058 -3.13297 -1.03968 1.05598 -1.03997 1.05331 -3.13420 1.00559 3.09888 -1.08864 1.02935 3.12241 -1.06796 -1.06141 1.03164 3.12446 -3.10788 -1.01482 1.07800 3.13536 -1.06671 1.05572 -1.03699 1.04413 -3.11662 1.02095 3.10206 -1.05869 0.00000 0.00001 -0.00001 -0.00001 -0.00006 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00011 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00004 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 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0.00001 -0.00002 0.00002 0.00000 -0.00006 0.00003 0.00002 0.00008 -0.00012 0.00001 0.00002 -0.00001 0.00002 0.00007 -0.00004 -0.00004 -0.00006 0.00009 -0.00003 0.00008 0.00001 -0.00011 0.00006 -0.00002 -0.00001 0.00000 -0.00009 0.00009 0.00000 0.00003 -0.00002 0.00006 -0.00001 -0.00001 0.00003 -0.00009 0.00001 -0.00007 0.00000 0.00008 0.00000 0.00004 -0.00006 0.00002 -0.00004 0.00004 0.00005 -0.00005 -0.00003 0.00003 0.00001 -0.00001 -0.00002 -0.00003 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00003 0.00005 -0.00001 -0.00002 0.00000 -0.00003 0.00002 -0.00351 -0.00303 -0.00014 -0.00017 -0.00017 -0.00008 -0.00011 -0.00011 -0.00009 -0.00011 -0.00012 0.00020 0.00017 0.00023 0.00004 0.00001 0.00007 -0.00003 -0.00006 0.00000 -0.00018 -0.00050 -0.00003 -0.00036 0.00001 -0.00032 0.00004 0.00006 -0.00002 0.00005 0.00007 -0.00001 0.00004 0.00006 -0.00002 -0.00020 -0.00017 -0.00027 -0.00014 -0.00011 -0.00021 -0.00031 -0.00028 -0.00038 0.00006 -0.00045 0.00037 -0.00013 0.00046 0.00027 0.00014 -0.00005 -0.00004 -0.00007 -0.00008 -0.00003 -0.00006 -0.00007 -0.00005 -0.00008 -0.00009 0.00014 0.00018 0.00018 0.00017 0.00020 0.00021 0.00022 0.00026 0.00026 -0.00033 -0.00033 -0.00028 -0.00003 -0.00002 0.00002 -0.00027 0.00022 -0.00056 -0.00007 -0.00001 -0.00006 0.00027 0.00023 0.00236 0.00228 0.00227 0.00227 0.00219 0.00219 0.00230 0.00222 0.00222 0.00016 0.00012 0.00010 0.00012 0.00008 0.00006 0.00011 0.00007 0.00005 -0.00035 -0.00040 -0.00037 -0.00026 -0.00031 -0.00027 -0.00023 -0.00027 -0.00024 -0.00020 -0.00032 -0.00024 -0.00037 -0.00049 -0.00041 -0.00012 0.00008 0.00005 0.00024 -0.00009 -0.00005 -0.00026 -0.00022 0.00001 0.00001 0.00002 0.00009 0.00009 0.00011 0.00010 0.00010 0.00011 0.00037 0.00040 0.00036 0.00024 0.00027 0.00023 0.00024 0.00026 0.00023 -0.00013 -0.00011 -0.00011 -0.00011 -0.00010 -0.00009 -0.00007 -0.00005 -0.00004 2.68259 1.86991 2.93084 2.95289 2.89601 2.11575 2.92295 2.09187 2.09575 2.92296 2.09522 2.09273 2.69617 2.66729 2.92479 2.09801 2.09228 2.92440 2.09219 2.09888 2.09721 2.09236 2.92958 2.68978 2.68097 2.93389 2.94797 2.94764 2.92691 2.67606 2.67366 2.94629 2.94558 2.93023 2.06888 2.06088 2.09011 2.09010 2.08912 2.09026 2.09165 2.08108 2.08087 2.09041 2.09197 2.09144 2.08812 2.08914 2.08793 2.09165 2.08916 2.08958 2.08963 2.08972 1.91676 1.91097 2.00282 1.82743 1.94055 1.86961 1.90467 1.93981 1.91963 1.90982 1.93117 1.89363 1.86809 1.95014 1.88303 1.92949 1.91472 1.92865 1.85477 2.09191 2.12914 2.06146 1.94447 1.90857 1.91754 1.90718 1.92226 1.86191 1.94419 1.91811 1.90898 1.92435 1.90443 1.86185 1.94216 1.90446 1.92359 1.90457 1.92361 1.86359 2.13082 2.11851 2.03385 1.95753 1.91700 1.91838 1.87695 1.87658 1.91645 2.09169 2.14161 2.04988 2.09393 2.05530 2.13392 1.90967 1.91322 1.96432 1.90427 1.88638 1.88496 2.13142 2.06787 2.08390 2.15581 2.05640 2.07096 1.95529 1.95571 1.90055 1.89475 1.87696 1.87738 1.93027 1.91664 1.93891 1.88674 1.89527 1.89483 1.94019 1.93026 1.91716 1.89459 1.89414 1.88626 1.92665 1.94754 1.93298 1.88262 1.89093 1.88114 1.94925 1.92527 1.93309 1.88231 1.88148 1.89044 1.91191 1.95108 1.94967 1.87892 1.87841 1.89109 0.10075 -3.04898 -0.99619 -3.14095 1.09482 3.09092 0.94616 -1.10125 1.00336 -1.14141 3.09436 0.98537 -1.12074 3.14113 -3.06650 1.11057 -0.91074 -0.98689 -3.09300 1.16887 -2.74169 0.44030 1.36087 -1.74033 -0.69765 2.48434 0.99653 -1.11351 3.13169 3.13463 1.02459 -1.01340 -1.10408 3.06907 1.03108 -0.96572 -3.10372 1.14099 1.12182 -1.01619 -3.05467 -3.12194 1.02324 -1.01524 0.03534 -3.09775 3.13809 0.00501 3.09622 -0.04717 -0.00566 3.13414 -0.95913 1.14347 -3.09862 1.15174 -3.02886 -0.98776 -3.09156 -0.98896 1.05213 0.94238 -1.16016 3.08187 3.07679 0.97425 -1.06691 -1.16699 3.01366 0.97250 -3.13789 1.05912 -1.05126 0.00346 -2.08272 2.09008 0.00779 3.14105 -3.13357 -0.00031 3.13773 -0.00115 -0.00410 3.14020 1.06704 -1.06758 3.14093 -3.10669 1.04188 -1.03280 -1.04388 3.10469 1.03002 1.05828 3.13913 -1.04768 -1.07647 1.00438 3.10075 -3.11336 -1.03251 1.06386 1.04128 -1.06466 3.13794 -3.10656 1.07069 -1.00990 -1.06944 3.10781 1.02722 1.05192 -1.03567 -3.13378 -2.08786 2.10774 0.00962 -3.13830 0.00511 0.00158 -3.13820 -3.13984 -0.00098 0.00352 -3.14080 -3.13296 -1.03968 1.05600 -1.03988 1.05341 -3.13409 1.00569 3.09898 -1.08853 1.02973 3.12281 -1.06760 -1.06117 1.03191 3.12469 -3.10764 -1.01455 1.07823 3.13522 -1.06683 1.05561 -1.03710 1.04403 -3.11672 1.02088 3.10202 -1.05873 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000107 0.000011 0.005933 0.000761 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.343334e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 12 53 3 4 5 22 6 23 24 7 25 26 12 14 8 27 28 8 29 30 31 32 10 12 15 16 17 18 13 14 15 19 20 21 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 1.4196 0.9895 1.5509 1.5626 1.5326 1.1196 1.5468 1.107 1.109 1.5468 1.1087 1.1074 1.4269 1.4115 1.5478 1.1102 1.1072 1.5475 1.1072 1.1107 1.1098 1.1072 1.5502 1.4234 1.4187 1.5525 1.56 1.5598 1.5488 1.4161 1.4148 1.5591 1.5587 1.5507 1.0948 1.0906 1.1061 1.106 1.1055 1.1061 1.1069 1.1013 1.1012 1.1062 1.107 1.1067 1.105 1.1055 1.1049 1.1069 1.1055 1.1058 1.1058 1.1058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 12 3 3 3 4 4 5 2 2 2 6 6 23 2 2 2 7 7 25 2 2 12 3 3 3 8 8 27 4 4 4 8 8 29 6 6 6 7 7 31 10 10 12 9 9 9 16 16 17 13 13 14 1 1 5 11 11 11 19 19 20 5 5 11 9 9 11 10 10 10 35 35 36 10 10 10 38 38 39 10 10 10 41 41 42 13 13 13 44 44 45 13 13 13 47 47 48 13 13 13 50 50 51 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 53 4 5 22 5 22 22 6 23 24 23 24 24 7 25 26 25 26 26 12 14 14 8 27 28 27 28 28 8 29 30 29 30 30 7 31 32 31 32 32 12 15 15 16 17 18 17 18 18 14 15 15 5 9 9 19 20 21 20 21 21 11 33 33 11 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 109.8104 109.4955 114.7595 104.6901 111.1808 107.1223 109.134 111.1428 109.9871 109.4236 110.6469 108.4993 107.0338 111.7397 107.8849 110.5438 109.7041 110.5041 106.279 119.8588 121.9914 118.1102 111.4135 109.351 109.8628 109.2735 110.1403 106.6792 111.3975 109.8949 109.3784 110.2591 109.1161 106.6727 111.2766 109.1192 110.213 109.1247 110.2135 106.7759 122.0905 121.3795 116.5299 112.1538 109.843 109.9144 107.5402 107.5205 109.8032 119.841 122.7075 117.4514 119.9767 117.7548 122.2665 109.4115 109.6188 112.5535 109.1033 108.0827 108.0014 122.1215 118.4853 119.3931 123.5193 117.8216 118.6589 112.0265 112.054 108.8941 108.5594 107.547 107.5653 110.6003 109.8153 111.0869 108.1018 108.5889 108.5691 111.1631 110.5979 109.8424 108.5495 108.5289 108.0764 110.387 111.5854 110.7519 107.8675 108.3439 107.7809 111.6836 110.3085 110.7583 107.8479 107.8002 108.3164 109.5415 111.7894 111.7087 107.6542 107.6271 108.3501 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 53 53 4 4 4 5 5 5 22 22 22 3 3 3 5 5 5 22 22 22 3 3 4 4 22 22 2 2 2 23 23 23 24 24 24 2 2 2 25 25 25 26 26 26 2 2 14 14 2 2 12 12 3 3 3 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 12 12 12 15 15 15 10 10 15 15 10 10 12 12 9 9 9 17 17 17 18 18 18 9 9 9 16 16 16 18 18 18 9 9 9 16 16 16 17 17 17 14 14 14 15 15 15 13 13 15 15 13 13 14 14 11 11 11 20 20 20 21 21 21 11 11 11 19 19 19 21 21 21 11 11 11 19 19 19 20 20 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 12 12 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 14 14 14 14 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 13 13 13 13 13 13 14 14 14 14 15 15 15 15 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 5 9 6 23 24 6 23 24 6 23 24 7 25 26 7 25 26 7 25 26 12 14 12 14 12 14 8 27 28 8 27 28 8 27 28 8 29 30 8 29 30 8 29 30 1 9 1 9 11 33 11 33 7 31 32 7 31 32 7 31 32 6 31 32 6 31 32 6 31 32 16 17 18 16 17 18 1 5 1 5 11 34 11 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 19 20 21 19 20 21 5 33 5 33 9 34 9 34 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 49 50 51 52 50 51 52 50 51 5.9732 -174.5202 -57.0694 -179.9537 62.7383 177.1015 54.2172 -63.0908 57.4931 -65.3912 177.3008 56.4463 -64.2235 179.9602 -175.6996 63.6306 -52.1857 -56.5428 -177.2125 66.9712 -157.0769 25.2563 77.9734 -99.6934 -39.9729 142.3603 57.0947 -63.803 179.4333 179.5984 58.7006 -58.0631 -63.2612 175.841 59.0773 -55.3197 -177.8205 65.3891 64.2835 -58.2173 -175.0077 -178.8561 58.6431 -58.1473 2.0215 -177.4622 179.778 0.2943 177.3736 -2.7184 -0.3323 179.5756 -54.9518 65.5197 -177.5337 65.9913 -173.5372 -56.5906 -177.1303 -56.6588 60.2879 53.9861 -66.4821 176.5677 176.2772 55.8089 -61.1413 -66.8764 172.6554 55.7052 -179.769 60.7019 -60.2166 0.1995 -119.3296 119.7518 0.4615 179.9562 -179.5084 -0.0137 179.7794 -0.0629 -0.2504 179.9072 61.0018 -61.2983 179.8319 -178.1303 59.5697 -59.3001 -59.9416 177.7584 58.8885 60.6259 179.8522 -60.0335 -61.6844 57.5419 177.6562 -178.3886 -59.1623 60.952 59.6812 -60.9776 179.8119 -177.9778 61.3633 -57.8471 -61.2613 178.0799 58.8694 60.2824 -59.3209 -179.539 -119.604 120.7927 0.5746 -179.8046 0.2882 0.0877 -179.8195 -179.8942 -0.0531 0.2168 -179.9421 -179.506 -59.5695 60.5033 -59.5859 60.3505 -179.5766 57.6162 177.5526 -62.3745 58.9776 178.9009 -61.1897 -60.8145 59.1089 179.0183 -178.0681 -58.1448 61.7646 179.6427 -61.1182 60.4881 -59.4149 59.8242 -178.5694 58.496 177.7351 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 256.21339999999987 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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 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 1 1.9729 0.6086 -0.5588 2.1389 -123.4442 -129.4405 -133.5195 -3.7852 -0.1726 1.1467 5.3572 -0.6390 -4.7181 -3.7852 -0.1726 1.1467 18.4243 0.5060 2.5150 9.8436 -8.5396 0.4536 6.5097 -3.1681 -3.4615 0.6681 -5978.0151 -3586.1801 -738.1518 4.9839 -1.4179 -55.4966 0.7659 -3.2422 -0.8990 -1551.7813 -1121.0970 -753.8282 -2.2960 1.7800 -11.8625 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.21339999999987 AuxInfo=1/0/N:19,20,21,16,17,18,8,6,7,3,4,14,15,2,11,5,9,12,13,10,1/E:(1,2,3)(4,5,6)(8,9)(10,11)/CRV:12.3,13.3,15.3,16.3,17.3,18.3/rA:53OCCCC3CCCC3CC3C3CC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s6s7;;s9;;s1s5s9;s11;s5s11;s9s11;s10;s10;s10;s13;s13;s13;s2;s3;s3;s4;s4;s6;s6;s7;s7;s8;s8;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3430384 0.2190555 0.1484460 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= 268 268 268 268 268 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18145 NPrTT= 89790 LenC2= 16178 LenP2D= 50165. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 2.54D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 268 268 268 268 268 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -854.788237156959 -854.961768463289 -0.173531306330 -855.344440203298 -0.382671740009 -855.345455763212 -0.001015559914 -855.360468353019 -0.015012589807 -855.361470522815 -0.001002169796 -855.361500225719 -0.000029702905 -855.361506144260 -0.000005918540 -855.361421635478 0.000084508782 -855.361421505143 0.000000130336 -855.361422223791 -0.000000718648 -855.361422417228 -0.000000193438 -855.361422440852 -0.000000023623 -855.361422441255 -0.000000000403 -855.361422441416 -0.000000000161 -855.361422441351 0.000000000064 -855.361422441 16 8.519457069737e+02 -5.585731979195e+03 2.079105300917e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367122. IVT= 247172 IEndB= 247172 NGot= 939524096 MDV= 229555275 LenX= 229555275 LenY= 229479758 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.76205519e-01 2.39440917e-01 -2.19866403e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006278882 -0.036547487 0.004245153 -0.005201498 0.008323672 0.004324461 0.008045922 0.000049920 0.000928291 0.002183065 -0.001583095 -0.000624476 0.025158176 0.010517004 0.002899827 0.002048963 -0.000879906 0.003737454 0.001819987 -0.000940640 -0.003751104 0.004551709 -0.000801125 0.000207458 -0.013772325 -0.011037808 -0.003429724 -0.030378554 -0.031974854 0.001300720 -0.008345306 0.005694467 -0.000688092 -0.003725593 0.025448013 -0.004132932 -0.014428892 0.044536193 -0.002833189 -0.006836041 -0.000228632 -0.004248000 0.012386734 0.003268850 0.001616320 -0.000745884 -0.008314382 0.003203171 -0.001916391 0.003691193 0.005247367 0.007496720 0.008026539 -0.004301990 0.001492699 -0.004056890 0.000760423 0.001802223 -0.004169058 -0.000187825 0.006286488 -0.006504156 0.000483907 0.002774759 -0.009469202 0.004004256 -0.005097773 0.000746656 0.004205575 -0.004839984 0.005750379 -0.004980189 -0.002792576 0.005800421 -0.002199362 -0.005471788 -0.005420896 -0.005019543 0.002046452 -0.006852049 0.004641514 0.003494386 0.004980547 0.004583844 0.003083024 -0.002119191 -0.006815914 0.001557067 -0.007164058 0.003866876 -0.000174853 0.006809151 -0.004393216 0.007675212 -0.000810480 -0.000096887 0.006596106 0.002990666 0.001684497 -0.005588728 -0.001512801 -0.000366926 0.000761591 0.004843638 -0.003938953 0.000000847 0.005614427 0.003393147 -0.001033925 -0.006482089 0.000068221 -0.000673242 0.004143565 0.005766480 -0.006538958 -0.002800998 -0.001811585 0.007007500 0.000316144 -0.002854932 0.006346942 -0.000835015 0.002659725 -0.001209187 0.003105934 -0.006896444 -0.006134629 -0.001735528 0.002706122 -0.003058916 0.005701577 0.001132169 0.007071569 -0.000942626 0.000586063 -0.001767521 -0.003457868 -0.005033810 0.006932451 -0.001005871 0.000366583 -0.002814969 0.005536021 -0.002001305 -0.002372112 -0.002981136 0.005032350 0.002378278 0.005557141 -0.000113572 -0.002790400 -0.003940909 -0.004752051 -0.003261762 -0.003547356 0.004760492 0.016251819 -0.003336012 -0.002940442 0.044536193 0.008019418 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -855.383262178078 -855.383288367520 -0.000026189442 -855.383288352943 0.000000014577 -855.383288478662 -0.000000125719 -855.383288488233 -0.000000009571 -855.383288493860 -0.000000005627 -855.383288493962 -0.000000000102 -855.383288493971 -0.000000000009 -855.383288494 8 8.506612431300e+02 -5.534496684268e+03 2.054247419753e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367122. IVT= 247172 IEndB= 247172 NGot= 939524096 MDV= 229555275 LenX= 229555275 LenY= 229479758 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.781354 -9.949975 -9.914622 -9.912245 -9.907013 -9.903476 -9.898553 -9.894580 -9.894402 -9.893799 -9.893555 -9.893361 -9.891880 -9.888378 -9.884368 -9.876511 -9.876199 -9.876030 -9.871635 -9.862234 -9.861895 -0.958249 -0.776460 -0.757153 -0.735649 -0.718808 -0.685239 -0.670290 -0.648316 -0.641270 -0.609510 -0.607677 -0.601640 -0.595796 -0.564854 -0.552054 -0.540828 -0.527915 -0.502636 -0.484964 -0.478214 -0.457001 -0.430087 -0.420574 -0.409641 -0.395806 -0.391300 -0.390625 -0.385941 -0.382395 -0.373454 -0.372206 -0.360428 -0.357787 -0.353408 -0.345259 -0.337566 -0.334524 -0.332575 -0.323665 -0.319040 -0.313615 -0.312326 -0.311637 -0.309463 -0.302844 -0.298712 -0.297793 -0.288279 -0.286675 -0.277422 -0.275669 -0.274136 -0.267882 -0.266010 -0.259636 -0.257943 -0.251950 -0.204260 -0.178310 -0.022659 -0.013995 0.031594 0.073895 0.086013 0.093747 0.096360 0.098634 0.102475 0.105589 0.112150 0.115450 0.123963 0.126057 0.128406 0.131845 0.134374 0.137076 0.141945 0.147287 0.150408 0.155535 0.161558 0.162426 0.166182 0.168565 0.170733 0.177967 0.179797 0.181292 0.184996 0.187726 0.188280 0.189522 0.192112 0.195675 0.199296 0.200801 0.206828 0.212854 0.216300 0.219376 0.220373 0.227270 0.230521 0.234041 0.235550 0.236189 0.245199 0.255059 0.260026 0.267827 0.271459 0.280495 0.283665 0.290312 0.291822 0.296160 0.299161 0.306897 0.309354 0.317642 0.319047 0.327092 0.329197 0.332736 0.342230 0.343632 0.352678 0.359077 0.366997 0.372733 0.379588 0.385410 0.388458 0.391236 0.395234 0.396282 0.403395 0.406161 0.411357 0.418883 0.427407 0.436994 0.440018 0.445655 0.448611 0.458482 0.462093 0.466470 0.478612 0.487327 0.500608 0.502603 0.504896 0.519312 0.528237 0.548164 0.548655 0.564867 0.582028 0.592955 0.598472 0.609082 0.620168 0.633191 0.650267 0.656372 0.670407 0.673955 0.698664 0.699973 0.713319 0.742163 0.755646 0.774496 0.805795 0.826931 0.849105 0.882224 0.902884 0.915452 0.926940 0.952393 0.957649 0.966849 0.970945 0.977943 0.981137 0.984206 0.996148 1.007655 1.037108 1.047694 1.066383 1.080270 1.081913 1.086978 1.098108 1.103933 1.108783 1.110903 1.112703 1.124455 1.144110 1.149470 1.160007 1.161491 1.165423 1.171507 1.176655 1.185581 1.187516 1.199321 1.215661 1.221228 1.234079 1.246869 1.254226 1.263583 1.267318 1.284799 1.296680 1.323019 1.344083 1.380779 1.383045 1.436531 1.450011 1.489743 1.500843 1.570361 1.777175 22.364991 22.519775 22.572810 22.597654 22.602942 22.617234 22.638636 22.639504 22.652372 22.658045 22.664536 22.670494 22.674124 22.687670 22.708743 22.723055 22.741654 22.774694 22.786397 22.858319 41.550990 29.116438 15.954486 15.957831 15.960318 15.960609 15.953163 15.954001 15.957575 15.957398 15.953975 15.958268 15.958057 15.958483 15.952204 15.952174 15.956138 15.956558 15.956611 15.956049 15.956365 15.956361 2.558557 1.466359 1.321746 1.377932 1.400796 1.435356 1.398613 1.656548 1.573733 1.348639 1.335443 1.338501 1.331723 1.464406 1.428736 1.536075 1.416543 1.234370 1.401866 1.417580 1.441726 1.115584 1.117857 1.197778 0.989772 1.071684 1.055473 1.092792 0.966870 0.966588 1.029692 1.341923 1.102193 1.160805 1.220211 1.004207 1.183042 1.200676 1.122175 1.194781 1.218024 1.370204 1.066715 1.678049 1.146604 1.156069 1.136751 1.306506 1.270215 1.136435 1.293763 1.323473 1.352624 1.426814 1.367366 1.401162 1.562863 1.226122 1.628444 1.464589 1.633384 1.499171 1.082618 1.121864 1.116568 1.066707 1.422582 1.056350 1.226809 1.030960 1.104324 1.238232 1.122386 1.081054 1.387733 1.111222 0.934423 1.201568 1.231654 1.427516 1.190610 1.344405 1.007190 0.927318 1.108380 1.378877 1.324074 1.000217 1.109263 1.188878 1.159290 1.014143 1.074512 1.435235 1.371483 1.457175 1.219123 1.225495 1.192940 1.243291 1.130221 1.321116 1.257754 1.392730 1.369097 1.507984 1.460834 1.471533 1.688989 1.525106 1.544496 1.376777 1.480232 1.416960 1.384450 1.466753 1.359663 1.584249 1.262691 1.253105 1.412488 1.454649 1.392443 1.554748 1.654694 1.712381 1.696732 1.599388 1.672816 1.746813 1.871773 1.667993 2.070419 1.782678 1.567798 1.164178 1.751289 1.180742 1.489993 1.949324 2.215252 2.533083 2.676261 2.547693 2.270450 2.475243 2.426214 2.478075 2.116245 2.304364 2.564486 1.896585 2.131676 2.196688 2.167836 2.079854 1.910622 1.954374 1.955292 2.110849 1.824954 1.883586 2.788448 2.147887 2.797621 1.823447 2.348680 1.913643 2.200555 1.619443 2.281049 1.869877 1.856049 2.044987 2.411445 2.491524 2.610290 2.854451 2.980868 2.691539 2.880597 2.950954 3.023100 3.108566 3.108455 3.092732 2.943486 2.943400 3.010834 2.984892 2.848602 2.928230 2.769617 2.708760 2.736710 2.741130 2.685266 2.796098 2.698857 2.654814 2.687507 2.748240 2.835276 2.586332 2.806453 2.652500 2.715320 2.702026 2.707479 2.665465 2.674159 2.693377 2.666387 2.785089 2.798621 2.974820 2.735564 2.940291 2.754941 2.781994 3.019516 2.615835 2.954324 2.954135 2.804428 3.058623 2.984119 3.318659 3.080603 3.046631 3.032536 5.098274 57.411115 57.419712 57.407668 57.402396 57.410669 57.409772 57.398367 57.402844 57.402662 57.398188 57.401056 57.369370 57.395986 57.388842 57.394337 57.393791 57.396931 57.398664 57.400776 57.388848 105.844566 8.506612431300D+02 PT6421S 2017-07-30T19:52:07.000+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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|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 1.13218 0.85953 0.94083 0.88150 1.10545 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5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|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 1.13229 0.85944 0.94434 0.90733 1.07014 1.08430 1.30291 0.25875 0.34565 0.52639 1.17431 0.81400 0.71379 0.65909 0.86609 0.88189 0.87130 0.00949 0.15294 0.05745 1.17429 0.81417 0.72091 0.65311 0.86560 0.87778 0.91470 0.07473 0.14610 0.20473 1.17431 0.81417 0.72175 0.63712 0.87075 0.91656 0.86209 0.08546 0.23792 0.11872 1.17431 0.81378 0.74017 0.43955 0.88928 0.91484 0.80218 -0.13461 -0.27045 0.23669 1.17430 0.81421 0.72118 0.63539 0.86566 0.91011 0.87731 0.09803 0.19335 0.12502 1.17430 0.81424 0.72257 0.62833 0.85849 0.88249 0.91184 0.06825 0.15098 0.18848 1.17431 0.81428 0.72332 0.62077 0.89706 0.88588 0.86882 0.15529 0.14276 0.10604 1.17437 0.81377 0.74744 0.45681 0.88899 0.91794 0.77953 -0.20807 -0.15328 0.22531 1.17439 0.81394 0.72318 0.53276 0.84776 0.85140 0.85882 0.01267 0.03672 0.00396 1.17438 0.81380 0.74806 0.43550 0.91283 0.90087 0.77228 -0.33192 -0.22012 0.20020 1.17442 0.81365 0.75847 0.46100 0.94265 0.75966 0.83166 0.11531 0.05998 0.21401 1.17439 0.81392 0.72280 0.53594 0.85897 0.85129 0.85089 0.02680 0.06959 0.00728 1.17431 0.81378 0.74285 0.61149 0.93077 0.92261 0.78046 0.17449 0.24153 0.25578 1.17433 0.81375 0.74178 0.65330 0.94727 0.91189 0.77073 0.23700 0.13858 0.28018 1.17427 0.81420 0.72468 0.71421 0.87001 0.91483 0.91428 0.17115 0.22862 0.22785 1.17427 0.81425 0.72398 0.71097 0.93687 0.89538 0.86745 0.24086 0.20894 0.15927 1.17427 0.81425 0.72383 0.71199 0.93625 0.89089 0.87311 0.23673 0.20278 0.16959 1.17429 0.81425 0.72608 0.70025 0.90894 0.90379 0.88099 0.21059 0.21527 0.17205 1.17429 0.81425 0.72599 0.70025 0.91481 0.90007 0.87911 0.22167 0.20928 0.16659 1.17426 0.81422 0.72400 0.71432 0.86704 0.91767 0.91702 0.14701 0.24423 0.23067 0.51562 0.32533 0.51392 0.26854 0.51432 0.30063 0.51215 0.27576 0.51555 0.26125 0.51351 0.29454 0.51484 0.28207 0.51455 0.27940 0.51354 0.29904 0.51320 0.29321 0.51515 0.28306 0.51961 0.24476 0.52196 0.20073 0.51217 0.27286 0.51216 0.27302 0.51166 0.26933 0.51126 0.27940 0.51172 0.28834 0.50920 0.22907 0.50920 0.22590 0.51126 0.28002 0.51166 0.28864 0.51131 0.28303 0.51365 0.27129 0.51075 0.26685 0.51357 0.27122 0.51127 0.28306 0.51073 0.26682 0.51163 0.27104 0.51177 0.27145 0.51170 0.27100 0.48369 0.16825 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 O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.431533 -0.200355 -0.446126 -0.438847 0.394271 -0.414562 -0.399977 -0.388522 0.357173 0.144399 0.594125 -0.130814 0.088131 -0.648071 -0.668813 -0.754093 -0.732229 -0.733687 -0.706499 -0.706301 -0.750443 0.159053 0.217548 0.185051 0.212089 0.223193 0.191954 0.203088 0.206046 0.187421 0.193589 0.201788 0.235625 0.277307 0.214969 0.214821 0.219004 0.209338 0.199941 0.261728 0.264900 0.208716 0.199701 0.205665 0.215059 0.222405 0.215203 0.205667 0.222443 0.217325 0.216782 0.217300 0.348053 0.00000 7.96383703e-01 3.41367026e-01 3.25297321e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0242 0.8677 0.0827 2.2039 -122.6970 -130.6304 -133.8391 -3.6524 1.0350 -0.7938 6.3585 -1.5749 -4.7836 -3.6524 1.0350 -0.7938 24.5153 2.5517 0.6205 8.8974 -10.9964 1.3146 7.8209 -4.8212 1.9976 -2.3726 -6132.8455 -3783.4513 -730.6323 54.5877 2.7330 1.8256 -40.2320 0.7872 -28.7102 -1608.6250 -1144.6718 -783.4712 -11.3449 12.9974 2.6106 0 -855.3832885 6.861E-9 1.406E-5 4.7273616,-1.1708814,-3.5564802,-2.7154604,0.7695319,-0.5901475 C01 [X(C20H32O1)] 0.7963837 0.341367 0.0325297 @ 0.000031933 0.000041684 0.000038210 -0.000021079 -0.000014456 0.000033405 -0.000019634 0.000007592 -0.000003576 -0.000006292 0.000005525 0.000011400 -0.000027102 -0.000083725 -0.000010677 0.000003381 0.000002504 0.000015861 0.000015497 -0.000014764 0.000000002 -0.000013515 -0.000000723 0.000005199 0.000021626 0.000049241 -0.000009816 -0.000022780 -0.000007373 -0.000003462 0.000016661 -0.000023991 -0.000001338 0.000026929 0.000018772 -0.000007815 -0.000007467 0.000009593 -0.000003573 -0.000027475 0.000026099 0.000010580 -0.000000845 -0.000005476 0.000011782 0.000005199 0.000007255 -0.000010273 0.000013555 -0.000000610 -0.000003994 0.000011724 0.000003002 -0.000009574 0.000005350 0.000006717 -0.000001737 0.000002297 -0.000001661 0.000006919 0.000026553 -0.000008781 -0.000003319 -0.000011354 -0.000009919 -0.000014403 -0.000000299 -0.000006478 -0.000009268 0.000002278 0.000001679 0.000002674 0.000001108 -0.000001739 -0.000009447 0.000000007 0.000009250 0.000002425 0.000000650 0.000003159 -0.000004769 -0.000000567 -0.000014158 -0.000003287 0.000003768 0.000007265 0.000016006 -0.000008052 0.000013939 -0.000000981 -0.000002472 -0.000005017 0.000012211 -0.000001529 0.000001831 0.000003665 0.000009246 -0.000014101 0.000005078 0.000001512 0.000007652 0.000008224 -0.000014352 -0.000023633 -0.000003844 0.000007866 0.000009694 -0.000011389 0.000003484 0.000008765 -0.000005853 -0.000005637 0.000000805 -0.000014051 0.000007041 0.000001979 -0.000006529 -0.000013359 -0.000008076 -0.000005718 -0.000012194 0.000001614 -0.000008127 -0.000004665 0.000000248 0.000001401 0.000008396 0.000000780 -0.000011101 0.000006428 -0.000001479 -0.000001973 -0.000016836 0.000004129 0.000003276 0.000002884 0.000008413 0.000008511 -0.000016873 0.000000049 -0.000000276 -0.000002417 -0.000002288 0.000008947 -0.000000115 0.000002266 -0.000003285 -0.000004847 -0.000000180 0.000002387 0.000007246 0.000007393 0.000004453 0.000005464 0.000003604 -0.000003449 0.000013671 -0.000023867 -0.000025708 256.21339999999987 AuxInfo=1/0/N:19,20,21,16,17,18,8,6,7,3,4,14,15,2,11,5,9,12,13,10,1/E:(1,2,3)(4,5,6)(8,9)(10,11)/CRV:12.3,13.3,15.3,16.3,17.3,18.3/rA:53OCCCC3CCCC3CC3C3CC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s6s7;;s9;;s1s5s9;s11;s5s11;s9s11;s10;s10;s10;s13;s13;s13;s2;s3;s3;s4;s4;s6;s6;s7;s7;s8;s8;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000149301 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C20H32O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 256.21339999999987 0 1 AuxInfo=1/0/N:19,20,21,16,17,18,8,6,7,3,4,14,15,2,11,5,9,12,13,10,1/E:(1,2,3)(4,5,6)(8,9)(10,11)/CRV:12.3,13.3,15.3,16.3,17.3,18.3/rA:53OCCCC3CCCC3CC3C3CC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s6s7;;s9;;s1s5s9;s11;s5s11;s9s11;s10;s10;s10;s13;s13;s13;s2;s3;s3;s4;s4;s6;s6;s7;s7;s8;s8;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23550.inp" -scrdir="/scratch/" chk=000149301-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 000149301 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000169 0.000042 0.022895 0.006408 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.810206e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1774.2047267691 274 632 274 80 80 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 53 53 53 1.00e+00 60 F C20H32O 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 0 256.21339999999987 AuxInfo=1/0/N:19,20,21,16,17,18,8,6,7,3,4,14,15,2,11,5,9,12,13,10,1/E:(1,2,3)(4,5,6)(8,9)(10,11)/CRV:12.3,13.3,15.3,16.3,17.3,18.3/rA:53OCCCC3CCCC3CC3C3CC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s6s7;;s9;;s1s5s9;s11;s5s11;s9s11;s10;s10;s10;s13;s13;s13;s2;s3;s3;s4;s4;s6;s6;s7;s7;s8;s8;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3430384 0.2190555 0.1484460 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= 18145 NPrTT= 89790 LenC2= 16178 LenP2D= 50165. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 2.54D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 268 268 268 268 268 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -854.843680149005 -855.001879363493 -0.158199214487 -855.361100463016 -0.359221099523 -855.363246193029 -0.002145730013 -855.381987080461 -0.018740887432 -855.383154150979 -0.001167070518 -855.383201964947 -0.000047813968 -855.383213134652 -0.000011169706 -855.383290756449 -0.000077621797 -855.383290341463 0.000000414986 -855.383291463616 -0.000001122152 -855.383291719020 -0.000000255404 -855.383291754941 -0.000000035920 -855.383291755389 -0.000000000449 -855.383291755557 -0.000000000168 -855.383291755534 0.000000000024 -855.383291756 16 8.506612059605e+02 -5.534496765552e+03 2.054247541067e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=720367586. IVT= 247636 IEndB= 247636 NGot= 939524096 MDV= 229554811 LenX= 229554811 LenY= 229479294 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 939523288 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=720135216. 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 1.55D-14 1.00D-09 XBig12= 3.39D+02 9.90D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 1.55D-14 1.00D-09 XBig12= 9.68D+01 2.21D+00. 159 vectors produced by pass 2 Test12= 1.55D-14 1.00D-09 XBig12= 1.38D-01 2.91D-02. 159 vectors produced by pass 3 Test12= 1.55D-14 1.00D-09 XBig12= 3.33D-05 6.12D-04. 68 vectors produced by pass 4 Test12= 1.55D-14 1.00D-09 XBig12= 3.06D-09 6.47D-06. 3 vectors produced by pass 5 Test12= 1.55D-14 1.00D-09 XBig12= 3.35D-13 5.18D-08. 2 vectors produced by pass 6 Test12= 1.55D-14 1.00D-09 XBig12= 5.50D-16 1.79D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 709 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 220.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 257.181 -0.754 239.886 2.609 -0.921 164.126 400.860 3.599 421.355 10.057 7.169 273.794 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6377.900S 2017-07-30T20:18:48.000+02:00 -18.78136 -9.94998 -9.91462 -9.91225 -9.90701 -9.90348 -9.89855 -9.89458 -9.89440 -9.89380 -9.89356 -9.89336 -9.89188 -9.88838 -9.88437 -9.87652 -9.87620 -9.87603 -9.87163 -9.86223 -9.86189 -0.95825 -0.77646 -0.75715 -0.73565 -0.71881 -0.68524 -0.67029 -0.64831 -0.64127 -0.60951 -0.60768 -0.60164 -0.59580 -0.56485 -0.55205 -0.54083 -0.52791 -0.50263 -0.48496 -0.47821 -0.45700 -0.43009 -0.42058 -0.40964 -0.39580 -0.39130 -0.39062 -0.38594 -0.38239 -0.37345 -0.37221 -0.36043 -0.35779 -0.35341 -0.34526 -0.33756 -0.33452 -0.33257 -0.32367 -0.31904 -0.31362 -0.31233 -0.31164 -0.30946 -0.30284 -0.29871 -0.29779 -0.28828 -0.28667 -0.27742 -0.27567 -0.27414 -0.26788 -0.26601 -0.25964 -0.25794 -0.25195 -0.20426 -0.17831 -0.02265 -0.01399 0.03159 0.07389 0.08601 0.09375 0.09636 0.09864 0.10247 0.10559 0.11215 0.11545 0.12396 0.12606 0.12840 0.13185 0.13438 0.13708 0.14195 0.14729 0.15041 0.15553 0.16156 0.16243 0.16618 0.16857 0.17073 0.17797 0.17980 0.18129 0.18500 0.18773 0.18828 0.18953 0.19211 0.19568 0.19930 0.20080 0.20683 0.21286 0.21630 0.21938 0.22037 0.22727 0.23052 0.23404 0.23555 0.23619 0.24520 0.25506 0.26003 0.26782 0.27145 0.28049 0.28366 0.29031 0.29182 0.29619 0.29916 0.30690 0.30936 0.31764 0.31906 0.32709 0.32919 0.33275 0.34223 0.34363 0.35269 0.35909 0.36700 0.37273 0.37958 0.38541 0.38846 0.39124 0.39523 0.39629 0.40339 0.40615 0.41136 0.41888 0.42741 0.43699 0.44001 0.44566 0.44861 0.45849 0.46209 0.46647 0.47861 0.48732 0.50061 0.50259 0.50488 0.51931 0.52823 0.54817 0.54866 0.56486 0.58203 0.59294 0.59849 0.60908 0.62016 0.63319 0.65025 0.65637 0.67040 0.67395 0.69867 0.69998 0.71332 0.74216 0.75565 0.77449 0.80581 0.82693 0.84910 0.88223 0.90289 0.91545 0.92694 0.95239 0.95765 0.96685 0.97095 0.97794 0.98114 0.98420 0.99615 1.00766 1.03711 1.04770 1.06638 1.08028 1.08191 1.08698 1.09811 1.10393 1.10879 1.11091 1.11270 1.12445 1.14411 1.14948 1.16001 1.16149 1.16543 1.17151 1.17666 1.18558 1.18752 1.19932 1.21567 1.22123 1.23409 1.24687 1.25423 1.26359 1.26732 1.28479 1.29667 1.32303 1.34408 1.38078 1.38305 1.43654 1.45001 1.48974 1.50085 1.57036 1.77717 22.36499 22.51978 22.57281 22.59765 22.60294 22.61723 22.63864 22.63950 22.65237 22.65805 22.66454 22.67049 22.67413 22.68767 22.70874 22.72306 22.74166 22.77470 22.78640 22.85832 41.55098 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 O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.431518 -0.200423 -0.446021 -0.438871 0.394329 -0.414640 -0.399954 -0.388479 0.357531 0.144293 0.594094 -0.131046 0.088029 -0.648085 -0.668804 -0.754067 -0.732224 -0.733676 -0.706539 -0.706171 -0.750497 0.159051 0.217520 0.185024 0.212098 0.223205 0.191968 0.203099 0.206038 0.187415 0.193584 0.201781 0.235603 0.277328 0.214958 0.214816 0.218996 0.209335 0.199938 0.261717 0.264903 0.208710 0.199700 0.205685 0.215072 0.222413 0.215185 0.205646 0.222436 0.217336 0.216801 0.217314 0.348060 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O C C C C C C C C C C C C C C C C C C C C -0.083458 -0.041372 -0.043477 -0.003568 0.394329 -0.019573 -0.006501 0.006887 0.357531 0.144293 0.594094 -0.131046 0.088029 -0.412481 -0.391476 -0.105297 -0.061234 -0.060362 -0.063369 -0.062903 -0.099046 0.00000 -7.81568360e-01 3.74448089e-01 -2.71804062e-02 2.57180980e+02 -7.54308984e-01 2.39886241e+02 2.60889665e+00 -9.21155718e-01 1.64126295e+02 -9.2536 -7.0066 -0.0004 -0.0004 0.0001 9.5296 34.5549 44.1898 53.3619 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.5345 43.4943 53.1635 60.3548 77.3645 108.3203 130.0678 132.8080 175.5422 198.9547 210.2780 222.8228 225.4901 241.8137 249.8488 254.0132 263.5635 265.2984 293.6835 309.1149 318.7402 321.4823 322.5772 330.1560 338.7140 353.9250 359.2637 365.4587 398.0217 404.4069 430.5154 433.0268 445.6150 457.5423 485.0195 505.3640 531.5153 589.8524 607.7847 645.2657 654.8179 716.9243 769.9159 780.0724 787.2914 795.0014 814.4804 844.3070 873.7923 889.9513 900.4386 905.7443 909.6849 917.9683 920.7738 923.0638 928.2849 931.2238 940.0714 944.0845 947.4022 1004.8341 1019.2484 1023.9921 1026.2415 1030.0599 1046.7772 1055.0225 1068.9724 1103.9602 1113.5089 1137.4087 1148.3961 1172.9438 1184.0301 1202.1314 1205.2404 1215.0112 1217.4748 1227.8588 1232.4885 1250.5108 1258.0642 1268.2534 1280.5347 1291.9197 1302.4828 1313.6906 1321.6682 1333.9509 1343.4024 1345.2441 1358.5968 1365.8035 1371.2359 1373.8918 1375.5681 1387.9340 1395.6229 1403.4990 1417.3370 1445.1035 1455.5409 1459.2596 1462.8670 1464.5288 1465.0286 1465.9620 1470.4488 1473.2845 1474.3034 1475.5105 1478.9046 1480.5539 1482.6975 1486.1421 1488.2173 1498.3471 1505.2161 1597.4960 1608.8316 2854.2095 2960.3833 2964.7577 2967.8864 2968.9212 2969.0396 2970.3382 2970.4732 2972.2566 2975.3509 2975.6508 2977.0329 3024.9119 3027.8096 3031.7860 3035.7094 3044.0830 3057.9375 3060.9351 3063.0668 3064.5183 3067.4643 3068.2916 3070.6615 3073.0528 3075.6795 3078.4249 3106.7406 3109.9696 3138.7667 3190.7193 3560.7787 2.7746 3.3788 3.2522 2.9056 3.2980 4.2248 3.4411 3.0440 2.7487 1.5164 1.0739 1.6207 3.1019 2.0665 2.0037 1.3323 1.2180 2.0900 2.1384 2.2973 1.1051 3.0686 1.1701 2.3271 1.6125 1.6708 2.4623 2.5041 2.6066 2.7874 2.9376 3.0440 3.4311 2.5819 2.1576 2.1780 2.8519 3.6322 4.2480 3.8065 3.9082 5.1950 3.4917 2.9269 1.5003 3.5804 2.8960 2.2163 1.6824 1.7529 1.5312 2.3768 1.5688 1.7187 1.9103 1.5571 1.9499 1.6676 2.3054 1.2099 1.2134 2.1727 1.4366 1.4248 1.3851 1.3912 1.8145 1.2667 1.4005 2.1493 2.7533 2.2438 1.8279 1.7905 1.7528 2.9589 2.9612 2.8072 2.7547 1.4293 1.9309 2.3607 1.3267 1.4546 1.2652 1.4392 2.3980 1.5768 1.4205 1.3725 1.4788 1.5101 1.7667 1.1898 1.2222 1.1910 1.2235 2.8599 1.2411 1.2103 3.3265 2.1997 1.0510 1.0513 1.0862 1.0903 1.0584 1.0813 1.0614 1.0832 1.0835 1.0665 1.0636 1.0917 1.1520 1.0513 1.0518 1.0652 1.0617 6.2879 5.9200 1.0801 1.0638 1.0631 1.0628 1.0349 1.0351 1.0540 1.0411 1.0366 1.0612 1.0364 1.0372 1.0967 1.0950 1.1011 1.1024 1.1035 1.0999 1.0993 1.0999 1.0997 1.0997 1.1007 1.0984 1.0983 1.0994 1.0992 1.0980 1.0972 1.0894 1.0883 1.0649 0.0019 0.0038 0.0054 0.0062 0.0116 0.0292 0.0343 0.0316 0.0499 0.0354 0.0280 0.0474 0.0929 0.0712 0.0737 0.0506 0.0498 0.0867 0.1087 0.1293 0.0662 0.1869 0.0717 0.1494 0.1090 0.1233 0.1872 0.1971 0.2433 0.2686 0.3208 0.3363 0.4014 0.3185 0.2990 0.3277 0.4747 0.7446 0.9246 0.9338 0.9873 1.5732 1.2195 1.0494 0.5479 1.3333 1.1319 0.9309 0.7568 0.8180 0.7315 1.1488 0.7649 0.8533 0.9542 0.7817 0.9900 0.8520 1.2004 0.6354 0.6417 1.2925 0.8793 0.8802 0.8595 0.8697 1.1714 0.8307 0.9429 1.5433 2.0114 1.7103 1.4203 1.4514 1.4478 2.5193 2.5343 2.4416 2.4057 1.2696 1.7281 2.1750 1.2371 1.3785 1.2224 1.4153 2.3969 1.6033 1.4620 1.4389 1.5724 1.6101 1.9212 1.3077 1.3540 1.3245 1.3640 3.2459 1.4242 1.4046 3.9372 2.7065 1.3118 1.3190 1.3696 1.3779 1.3384 1.3691 1.3521 1.3853 1.3875 1.3680 1.3706 1.4100 1.4921 1.3680 1.3725 1.4090 1.4173 9.4545 9.0281 5.1844 5.4932 5.5058 5.5155 5.3746 5.3760 5.4790 5.4127 5.3958 5.5349 5.4068 5.4159 5.9121 5.9144 5.9634 5.9857 6.0247 6.0598 6.0683 6.0800 6.0848 6.0965 6.1053 6.1020 6.1108 6.1273 6.1372 6.2438 6.2527 6.3237 6.5279 7.9549 0.0080 0.0251 0.2974 0.1368 0.0236 0.4624 0.3932 1.2490 0.0320 0.0549 0.1070 0.0357 0.5116 0.9796 0.0598 0.1167 0.1043 0.4619 2.5704 5.5637 0.2076 6.4248 4.8675 4.6097 27.6010 36.8833 2.3894 0.7710 1.2764 1.7066 2.1811 0.9752 0.7769 1.9337 0.4434 1.5776 0.3482 1.2791 6.9119 4.6332 5.0371 4.7269 3.2119 4.4310 0.3919 12.7462 6.3515 4.0400 9.6007 18.8451 1.5963 6.0286 1.0010 1.0464 2.8560 6.3930 1.5684 0.7332 19.7168 0.8866 0.2828 12.3059 6.9254 0.2283 0.0948 0.7250 0.9795 0.5480 1.3256 19.0167 4.8879 8.0189 52.6927 67.7370 42.5744 6.4142 7.4600 9.3564 10.3191 4.7501 3.5863 30.5129 1.5445 13.3266 10.7285 37.7362 17.6927 3.7740 4.4729 0.3349 0.7529 1.1698 5.0394 23.7722 18.6815 19.9309 23.5891 2.4282 26.4764 10.5391 25.9198 67.7249 0.3101 0.0746 6.2166 6.9912 1.0692 2.9031 4.6409 20.6348 0.9174 0.9459 10.8257 6.1594 4.8155 3.2346 18.2860 28.0410 19.9952 1.1146 3.1730 37.8830 37.0491 41.5682 31.3072 32.8604 23.0407 23.0982 33.2976 44.4643 29.6789 33.4242 56.5790 76.1257 80.1677 3.3569 6.6622 108.4708 8.9523 11.0058 6.2809 6.2870 39.5714 14.8409 146.3122 110.2403 42.5597 43.8855 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