Gaussian 09 GINC-KIMIK2133 CBGUSER 000005417 EM64L-G09RevD.01 14-Apr-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 330.22899999999976 0 1 AuxInfo=1/0/N:26,25,24,23,18,22,11,8,7,17,15,10,13,12,9,14,6,21,20,19,16,5,4,3,2,1/CRV:5.3,6.3,10.3,11.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3/rA:51OOOONCCCC3CCC3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s6;s5;s8;s9s11;s7;s10s13;s9;s1s14;s12;s13;s2s15;s3s17s19;s4s16;s18s21;s1;s2;s3;s4;s6;s7;s7;s8;s8;s10;s10;s11;s11;s15;s17;s18;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30098.inp" -scrdir="/scratch/" chk=000005417.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 000005417 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 13 13 14 15 15 16 17 17 18 18 19 21 22 23 23 23 24 24 24 25 25 25 26 26 26 16 23 19 24 20 25 21 26 6 8 10 7 9 27 13 28 29 11 30 31 12 15 14 32 33 12 34 35 17 14 18 16 19 36 21 20 37 22 38 20 22 39 40 41 42 43 44 45 46 47 48 49 50 51 1.3651 1.425 1.3626 1.4261 1.3617 1.4264 1.3624 1.4262 1.4836 1.4654 1.4729 1.5488 1.5274 1.1007 1.5092 1.0966 1.0987 1.5265 1.0983 1.097 1.408 1.4051 1.5086 1.097 1.0976 1.5046 1.0966 1.0974 1.4028 1.4035 1.4014 1.4014 1.396 1.0871 1.3946 1.3927 1.0878 1.3945 1.0871 1.3908 1.3929 1.0867 1.0934 1.0941 1.0946 1.0946 1.0947 1.0933 1.0946 1.0947 1.0934 1.0946 1.0946 1.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 19 20 21 6 6 8 5 5 5 7 7 9 6 6 6 13 13 28 5 5 5 11 11 30 6 6 12 5 5 5 14 14 32 8 8 8 12 12 34 9 9 11 7 7 14 10 10 13 9 9 19 1 1 14 12 12 20 13 13 22 2 2 15 3 3 17 4 4 16 18 18 21 1 1 1 40 40 41 2 2 2 43 43 44 3 3 3 46 46 47 4 4 4 49 49 50 1 2 3 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 23 24 25 26 8 10 10 7 9 27 9 27 27 13 28 29 28 29 29 11 30 31 30 31 31 12 15 15 14 32 33 32 33 33 12 34 35 34 35 35 11 17 17 14 18 18 13 16 16 19 36 36 14 21 21 20 37 37 22 38 38 15 20 20 17 19 19 16 22 22 21 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 116.9267 117.0172 117.0459 117.0227 111.5122 110.459 110.364 107.2752 113.5451 108.8716 111.702 109.2599 106.115 113.5697 109.6778 110.0681 107.885 107.9328 107.5037 109.2491 111.0238 110.5667 110.6121 108.0192 107.3138 120.5077 120.9216 118.4722 112.8405 107.9967 110.433 108.6466 108.5599 108.2516 111.9607 108.6412 110.0266 109.9405 108.4579 107.7248 120.4546 120.1276 119.3942 120.3678 119.9982 119.5941 120.2929 120.0611 119.5927 120.9643 120.3825 118.6521 120.422 119.1911 120.3864 120.4734 119.8749 119.6499 120.3827 120.304 119.3132 119.3814 120.5325 120.086 119.5238 120.6687 119.8059 120.6288 119.3664 120.0048 120.0164 119.5649 120.4186 108.2106 111.3214 110.3086 108.5613 108.5181 109.845 110.5056 110.6273 108.2609 110.0859 108.6577 108.6397 110.4924 110.6107 108.261 110.1006 108.6619 108.651 110.4958 110.6366 108.2584 110.0847 108.6573 108.6444 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 16 16 16 24 24 19 19 19 25 25 20 20 20 26 26 21 21 21 8 8 8 10 10 10 6 6 6 10 10 10 6 6 6 8 8 8 5 5 5 9 9 9 27 27 27 5 5 7 7 27 27 6 6 28 28 29 29 5 5 5 30 30 30 31 31 31 6 6 15 15 6 6 12 12 5 5 32 32 33 33 8 8 34 34 35 35 9 9 11 11 7 7 18 18 7 7 14 14 10 10 13 13 9 9 36 36 1 1 14 14 12 12 37 37 13 13 38 38 2 2 15 15 4 4 16 16 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 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 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 16 16 23 23 23 19 19 24 24 24 20 20 25 25 25 21 21 26 26 26 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 14 14 14 14 14 14 12 12 12 12 12 12 17 17 17 17 14 14 14 14 18 18 18 18 16 16 16 16 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 20 20 20 20 22 22 22 22 14 21 40 41 42 15 20 43 44 45 17 19 46 47 48 16 22 49 50 51 7 9 27 7 9 27 11 30 31 11 30 31 14 32 33 14 32 33 13 28 29 13 28 29 13 28 29 12 15 12 15 12 15 14 18 14 18 14 18 12 34 35 12 34 35 12 34 35 11 17 11 17 19 36 19 36 13 16 13 16 13 16 9 17 9 17 9 17 20 37 20 37 10 16 10 16 22 38 22 38 1 21 1 21 2 20 2 20 4 22 4 22 3 19 3 19 21 39 21 39 3 17 3 17 18 39 18 39 -90.009 89.728 174.5446 55.3267 -66.8832 -89.8628 89.9966 61.4963 -60.6821 -179.6175 -90.4637 89.9952 61.3832 -60.7935 -179.7331 90.0075 -90.047 61.6547 -60.5218 -179.4668 -169.3666 -45.4539 72.5105 67.522 -168.5652 -50.6008 66.0607 -56.1943 -175.1898 -170.7738 66.9712 -52.0244 -54.2875 -174.394 67.4133 -178.064 61.8295 -56.3632 -47.8828 -168.6702 73.2494 -172.9144 66.2982 -51.7823 69.9876 -50.7998 -168.8803 13.2919 -170.3733 134.7628 -48.9024 -106.2559 70.0789 17.1227 -165.1804 138.9134 -43.3897 -105.1988 72.4981 -52.8475 -174.4559 67.8379 69.6544 -51.954 -169.6602 -173.171 65.2206 -52.4856 -2.1387 179.6378 -178.5619 3.2146 -178.9954 0.6144 -2.5876 177.0222 21.0287 -161.6362 140.7612 -41.9037 -101.7242 75.6109 21.7144 -160.0491 142.5728 -39.1907 -99.8774 78.359 -1.9356 178.5594 179.8221 0.3171 -3.0786 179.5739 179.2152 1.8677 -179.0016 1.1199 -1.2868 178.8347 1.0021 -178.7317 178.3559 -1.378 -179.501 0.6389 0.8826 -178.9775 0.4927 -179.4524 -179.7702 0.2847 -179.6088 -0.0637 -0.1026 179.4425 0.1932 -179.6715 -179.9271 0.2082 0.3961 -179.1437 -179.7454 0.7147 -179.6334 0.2301 0.3124 -179.8241 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 289 306 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21321 NPrTT= 108501 LenC2= 17221 LenP2D= 52985. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 2.69D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 289 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00466 0.00530 0.00828 0.00928 0.01025 0.01172 0.01269 0.01338 0.01345 0.01348 0.01379 0.01459 0.01574 0.01615 0.01949 0.02081 0.02096 0.02115 0.02117 0.02137 0.02160 0.02172 0.02173 0.02176 0.02184 0.02187 0.02228 0.02486 0.02901 0.03510 0.03685 0.03752 0.04236 0.04545 0.04719 0.05122 0.05615 0.05736 0.06177 0.06429 0.06734 0.08460 0.08890 0.09043 0.09189 0.09942 0.09988 0.10190 0.10195 0.10221 0.10261 0.10625 0.10714 0.10736 0.10769 0.10804 0.11623 0.14193 0.15770 0.15967 0.15988 0.15999 0.16000 0.16000 0.16000 0.16000 0.16003 0.16004 0.16012 0.16023 0.16115 0.16196 0.16320 0.16513 0.16522 0.17839 0.20294 0.20337 0.21797 0.22592 0.23335 0.24070 0.24169 0.24520 0.24819 0.24945 0.24946 0.24982 0.25004 0.25041 0.25980 0.27155 0.28055 0.28324 0.29423 0.29518 0.30558 0.30988 0.32269 0.32895 0.33403 0.33715 0.33825 0.33924 0.33971 0.33997 0.34040 0.34052 0.34071 0.34152 0.34220 0.34285 0.34287 0.34294 0.34300 0.34330 0.34354 0.34419 0.34424 0.34427 0.34450 0.34456 0.34914 0.35062 0.35156 0.35165 0.35194 0.36448 0.40564 0.40776 0.41507 0.41586 0.41686 0.42069 0.43011 0.43428 0.44864 0.45698 0.45933 0.46226 0.46441 0.47971 0.48911 0.51341 0.52261 0.52614 0.53593 RFO step: Lambda=-8.44266144D-08. 1 2 0.00104038 0.00000073 0.00000057 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 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 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 2.68206 2.80012 2.67919 2.79896 2.67672 2.79988 2.68031 2.79900 2.80791 2.79099 2.79108 2.93075 2.89313 2.12603 2.87417 2.08995 2.09240 2.90425 2.11816 2.08978 2.68636 2.67753 2.87395 2.08747 2.12435 2.87416 2.09146 2.09290 2.67577 2.68177 2.67807 2.67884 2.65856 2.07049 2.68530 2.65986 2.07102 2.66380 2.07192 2.69259 2.66551 2.06843 2.08039 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-0.00056 -0.00076 -0.00068 -0.00003 -0.00004 -0.00012 -0.00013 0.00006 0.00009 -0.00004 -0.00002 -0.00013 -0.00003 -0.00003 0.00007 -0.00015 0.00002 -0.00018 -0.00001 0.00021 -0.00009 0.00020 -0.00010 -0.00006 0.00025 -0.00023 0.00008 0.00009 0.00008 0.00010 0.00009 0.00010 0.00009 0.00000 -0.00001 -0.00036 -0.00034 -0.00004 -0.00003 0.00017 0.00018 -0.00012 -0.00011 2.68223 2.80005 2.67946 2.79896 2.67679 2.79981 2.68046 2.79895 2.80790 2.79110 2.79115 2.93070 2.89311 2.12602 2.87412 2.08994 2.09241 2.90417 2.11815 2.08976 2.68630 2.67756 2.87389 2.08748 2.12433 2.87420 2.09147 2.09289 2.67581 2.68179 2.67806 2.67884 2.65848 2.07048 2.68521 2.65982 2.07101 2.66377 2.07191 2.69257 2.66550 2.06841 2.08039 2.09146 2.08725 2.09168 2.08842 2.08033 2.09145 2.08812 2.08022 2.09142 2.08863 2.08046 2.00330 1.99396 1.99624 1.99343 1.99131 1.95028 1.95995 1.86804 1.96535 1.91967 1.95268 1.87937 1.87722 1.94914 1.92768 1.87652 1.91376 1.92446 1.87039 1.90689 1.95711 1.88517 1.91856 1.92317 1.87245 2.13100 2.07608 2.07576 1.96152 1.90012 1.94620 1.90981 1.89330 1.84935 1.92863 1.92561 1.89056 1.92219 1.92182 1.87403 2.09605 2.08182 2.10528 2.09400 2.10700 2.08212 2.11779 2.07859 2.08653 2.12271 2.11312 2.04724 2.05409 2.12191 2.10605 2.12218 2.10341 2.05759 2.11287 2.08256 2.08770 2.06748 2.13168 2.08339 2.06999 2.13319 2.07858 2.12649 2.07046 2.08541 2.09171 2.12516 2.06631 1.83973 1.92334 1.93429 1.91829 1.93182 1.91530 1.92143 1.93705 1.84133 1.91559 1.91783 1.92954 1.92048 1.93666 1.84085 1.91597 1.91803 1.93074 1.92222 1.93698 1.84140 1.91550 1.91771 1.92897 -2.08265 1.10981 -3.11865 1.09561 -1.02788 -2.03483 1.14533 1.10814 -1.01625 -3.10673 -2.07737 1.12225 1.12048 -1.00349 -3.09491 1.16521 -2.02019 1.10128 -1.02349 -3.11329 -2.82862 -0.67576 1.41767 1.20763 -2.92269 -0.82927 1.13340 -0.99813 -3.05768 -2.90774 1.24391 -0.81563 -0.85491 -2.97357 1.27539 -3.11831 1.04621 -0.98802 -0.92241 -3.05701 1.19089 -3.08307 1.06551 -0.96978 1.14094 -0.99366 -3.02895 0.08905 -3.08111 2.19400 -0.97616 -2.02873 1.08429 0.36111 -2.76792 2.50368 -0.62535 -1.72408 1.43008 -0.95218 -3.08209 1.15442 1.20237 -0.92754 -2.97422 -3.02073 1.13255 -0.91413 0.02864 -3.12283 -3.08439 0.04733 3.14007 -0.01857 -0.02917 3.09537 0.24398 -2.92254 2.35709 -0.80942 -1.91607 1.20060 0.40165 -2.72994 2.53357 -0.59802 -1.68620 1.46540 -0.01287 3.12476 3.11880 -0.02676 -0.01400 -3.13055 3.11521 -0.00135 -3.12106 0.00926 0.03302 -3.11985 0.02898 3.12019 -3.13708 -0.04587 -3.12821 -0.02409 0.02981 3.13393 -0.03489 -3.13232 -3.12412 0.06164 -3.12583 -0.04042 0.01963 3.10504 -0.01731 3.12092 3.13558 -0.00937 -0.03881 -3.12210 -3.14150 0.05840 -3.12869 0.01615 -0.02984 3.11499 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000011 0.004982 0.001040 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.062685e-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 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 13 13 14 15 15 16 17 17 18 18 19 21 22 23 23 23 24 24 24 25 25 25 26 26 26 16 23 19 24 20 25 21 26 6 8 10 7 9 27 13 28 29 11 30 31 12 15 14 32 33 12 34 35 17 14 18 16 19 36 21 20 37 22 38 20 22 39 40 41 42 43 44 45 46 47 48 49 50 51 1.4193 1.4818 1.4178 1.4811 1.4165 1.4816 1.4184 1.4812 1.4859 1.4769 1.477 1.5509 1.531 1.125 1.5209 1.106 1.1073 1.5369 1.1209 1.1059 1.4216 1.4169 1.5208 1.1046 1.1242 1.5209 1.1068 1.1075 1.416 1.4191 1.4172 1.4176 1.4068 1.0957 1.421 1.4075 1.0959 1.4096 1.0964 1.4249 1.4105 1.0946 1.1009 1.1068 1.1045 1.1069 1.1052 1.1009 1.1068 1.105 1.1008 1.1067 1.1053 1.1009 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 19 20 21 6 6 8 5 5 5 7 7 9 6 6 6 13 13 28 5 5 5 11 11 30 6 6 12 5 5 5 14 14 32 8 8 8 12 12 34 9 9 11 7 7 14 10 10 13 9 9 19 1 1 14 12 12 20 13 13 22 2 2 15 3 3 17 4 4 16 18 18 21 1 1 1 40 40 41 2 2 2 43 43 44 3 3 3 46 46 47 4 4 4 49 49 50 1 2 3 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 23 24 25 26 8 10 10 7 9 27 9 27 27 13 28 29 28 29 29 11 30 31 30 31 31 12 15 15 14 32 33 32 33 33 12 34 35 34 35 35 11 17 17 14 18 18 13 16 16 19 36 36 14 21 21 20 37 37 22 38 38 15 20 20 17 19 19 16 22 22 21 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 114.7832 114.2509 114.3774 114.2131 114.1037 111.7398 112.3065 107.0292 112.6101 109.986 111.8827 107.6782 107.5562 111.6781 110.4478 107.5175 109.6488 110.2618 107.1671 109.2541 112.1419 108.0106 109.9236 110.1868 107.2845 122.098 118.9497 118.9322 112.3804 108.8731 111.5112 109.4233 108.4774 105.9619 110.5012 110.3299 108.3138 110.1379 110.1118 107.3771 120.0899 119.2798 120.628 119.9793 120.7209 119.296 121.3397 119.0933 119.5518 121.6227 121.0717 117.2988 117.6955 121.5731 120.666 121.5911 120.517 117.8915 121.0588 119.3235 119.6146 118.464 122.1328 119.3674 118.6046 122.2181 119.0954 121.831 118.6374 119.4852 119.8464 121.759 118.3943 105.406 110.1987 110.8257 109.913 110.6885 109.7367 110.0921 110.9839 105.4952 109.7507 109.8873 110.5591 110.0372 110.9643 105.4665 109.7709 109.8981 110.6293 110.1371 110.9767 105.5017 109.7484 109.8799 110.5248 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 16 16 16 24 24 19 19 19 25 25 20 20 20 26 26 21 21 21 8 8 8 10 10 10 6 6 6 10 10 10 6 6 6 8 8 8 5 5 5 9 9 9 27 27 27 5 5 7 7 27 27 6 6 28 28 29 29 5 5 5 30 30 30 31 31 31 6 6 15 15 6 6 12 12 5 5 32 32 33 33 8 8 34 34 35 35 9 9 11 11 7 7 18 18 7 7 14 14 10 10 13 13 9 9 36 36 1 1 14 14 12 12 37 37 13 13 38 38 2 2 15 15 4 4 16 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 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 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 16 16 23 23 23 19 19 24 24 24 20 20 25 25 25 21 21 26 26 26 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 14 14 14 14 14 14 12 12 12 12 12 12 17 17 17 17 14 14 14 14 18 18 18 18 16 16 16 16 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 20 20 20 20 22 22 22 14 21 40 41 42 15 20 43 44 45 17 19 46 47 48 16 22 49 50 51 7 9 27 7 9 27 11 30 31 11 30 31 14 32 33 14 32 33 13 28 29 13 28 29 13 28 29 12 15 12 15 12 15 14 18 14 18 14 18 12 34 35 12 34 35 12 34 35 11 17 11 17 19 36 19 36 13 16 13 16 13 16 9 17 9 17 9 17 20 37 20 37 10 16 10 16 22 38 22 38 1 21 1 21 2 20 2 20 4 22 4 22 3 19 3 19 21 39 21 39 3 17 3 17 18 39 18 -119.2983 63.6256 -178.7498 62.7073 -58.9557 -116.5706 65.6215 63.4063 -58.3079 -178.0855 -118.9503 64.3735 64.069 -57.6205 -177.4544 66.7649 -115.7275 63.0081 -58.7289 -178.4654 -162.0367 -38.6827 81.2618 69.2034 -167.4427 -47.4982 64.9214 -57.2077 -175.2157 -166.6057 71.2653 -46.7428 -49.0102 -170.3983 73.0427 -178.7139 59.898 -56.6609 -52.8375 -175.1399 68.244 -176.6397 61.058 -55.5582 65.3788 -56.9236 -173.5397 5.0786 -176.5716 125.6855 -55.9646 -116.2601 62.0898 20.6756 -158.6104 143.4351 -35.8509 -98.7973 81.9167 -54.5745 -176.6146 66.1192 68.8786 -53.1615 -170.4276 -173.0884 64.8715 -52.3946 1.627 -178.9336 -176.7231 2.7162 179.9178 -1.0596 -1.6794 177.3432 14.0029 -167.4235 135.0759 -46.3504 -109.7563 68.8174 23.0468 -156.3849 145.1998 -34.2319 -96.5683 84.0 -0.7356 179.0376 178.7007 -1.5262 -0.8053 -179.3725 178.4908 -0.0764 -178.8159 0.5327 1.8933 -178.7581 1.6688 178.7726 -179.7317 -2.6278 -179.2456 -1.3755 1.6965 179.5666 -1.9958 -179.4828 -178.9859 3.5271 -179.1025 -2.3205 1.1187 177.9007 -0.9975 178.8108 179.6557 -0.5359 -2.2035 -178.8639 -179.9922 3.3473 -179.2703 0.915 -1.7029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 330.22899999999976 AuxInfo=1/0/N:26,25,24,23,18,22,11,8,7,17,15,10,13,12,9,14,6,21,20,19,16,5,4,3,2,1/CRV:5.3,6.3,10.3,11.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3/rA:51OOOONCCCC3CCC3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s6;s5;s8;s9s11;s7;s10s13;s9;s1s14;s12;s13;s2s15;s3s17s19;s4s16;s18s21;s1;s2;s3;s4;s6;s7;s7;s8;s8;s10;s10;s11;s11;s15;s17;s18;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5152103 0.0848167 0.0778116 -9.94744 -9.94705 -9.94634 -9.94488 -9.93582 -9.93400 -9.93352 -9.93221 -9.93042 -9.91804 -9.91482 -9.90675 -9.90480 -9.90423 -9.90346 -9.89635 -9.89400 -9.89398 -9.89345 -9.89302 -9.89177 -0.98298 -0.98210 -0.96211 -0.96211 -0.86053 -0.78606 -0.77951 -0.72545 -0.71637 -0.69667 -0.69137 -0.67193 -0.66046 -0.64305 -0.63119 -0.62361 -0.60634 -0.58851 -0.56773 -0.55568 -0.54653 -0.53248 -0.50914 -0.49071 -0.47630 -0.47311 -0.45816 -0.45147 -0.44868 -0.44170 -0.42026 -0.41774 -0.41615 -0.41513 -0.40885 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0.00075 -0.02932 -0.01383 0.01477 -0.02491 0.00482 -0.02722 -0.00839 -0.02498 -0.01348 0.00513 0.02176 0.00152 -0.01022 -0.01097 0.00873 0.00367 -0.04244 0.03406 0.00716 -0.05193 -0.02406 -0.01987 0.06467 -0.04034 -0.05542 -0.04199 0.01401 0.04484 0.00073 0.00463 -0.07546 0.01827 0.01393 0.01714 -0.01781 -0.05404 0.01118 0.02723 0.00487 -0.00324 -0.01388 0.01464 -0.03688 -0.01239 0.00004 -0.02807 -0.03865 0.01252 0.00066 -0.00098 0.03052 0.03784 0.02355 -0.12912 0.02716 0.05804 0.00060 -0.04886 0.15537 -0.02547 -0.01563 -0.03056 -0.17397 -0.04854 -0.13683 -0.08537 0.11809 -0.11944 0.01757 0.26918 -0.15279 0.03978 -0.05480 -0.00189 0.03988 0.14447 -0.00793 -0.09638 0.10890 0.00064 0.12503 -0.01327 0.04693 -0.48426 0.07570 0.24931 -0.13681 -0.24576 -0.06644 -0.62105 0.04494 -0.12814 -0.29316 -0.39548 -0.31619 -0.06198 -0.06039 -0.13490 0.11746 0.50980 0.00967 -0.38773 0.16374 0.05983 0.36996 -0.02786 0.40656 0.23391 -0.10133 0.05161 0.01414 0.03565 0.00735 0.03060 0.00357 0.00620 -0.00570 0.01042 0.00000 0.00417 -0.01292 -0.00106 0.00761 -0.00480 0.00137 0.01498 -0.00031 0.01405 0.00097 -0.00028 -0.00002 -0.00112 -0.00024 -0.00019 0.00101 -0.00150 -0.00072 0.00192 0.00013 -0.00113 0.00073 -0.00001 0.00066 0.00055 -0.00010 0.00007 0.00008 0.00010 -0.00015 0.00000 0.00000 -0.00055 0.00006 0.00011 0.00001 -0.00008 0.00062 -0.00021 0.00001 0.00002 0.00290 0.00001 0.00006 0.00005 0.00020 0.00011 0.00065 0.00050 0.00009 0.00019 0.00011 0.00026 0.00007 0.00008 -0.00408 -0.00024 0.00010 -0.00355 -0.00210 0.00039 -0.00115 0.00131 -0.00010 0.00142 0.00185 -0.00019 -0.00112 0.00916 0.00230 -0.00805 -0.01194 0.01561 -0.01217 -0.00917 0.01129 0.00639 0.01841 -0.00889 -0.00841 -0.02193 -0.00794 -0.00656 -0.00075 0.00612 0.03630 0.01065 -0.00924 -0.00410 -0.02624 0.07151 -0.02306 0.00332 -0.06341 0.00365 0.00475 -0.01325 0.02470 -0.01249 -0.00176 0.00030 -0.03157 0.00279 0.02520 0.01708 0.06380 0.05729 0.00486 -0.09372 0.05721 0.04229 -0.04618 0.03420 0.09190 -0.02530 -0.00320 -0.00116 -0.00142 0.00739 -0.00427 0.00873 0.00598 0.00401 -0.00427 -0.00128 0.02034 -0.01083 -0.01746 -0.19695 -0.02612 0.04865 0.11090 -0.09030 0.04179 0.02946 0.09843 0.10307 -0.18338 0.12089 -0.53936 0.02714 -0.12885 -0.24859 0.25183 0.00499 -0.18413 0.63223 -0.34523 0.21726 0.32959 -0.36033 -0.00908 -0.73847 -0.88352 1.13471 0.38285 0.20835 -0.64892 0.02295 -0.16102 0.35067 -0.44330 0.54279 -0.06182 0.04775 0.23313 0.31164 -0.37595 0.05648 -0.30044 0.01081 -0.19850 0.02712 0.09556 0.04018 -0.01595 0.07251 -0.13780 0.07513 -0.02718 -0.11306 0.02121 0.17075 -0.24380 0.08342 0.11647 0.17202 -0.17536 -0.11590 0.01892 0.06712 -0.19311 -0.25430 0.32125 -0.58719 0.10740 -0.17261 0.12294 -0.40233 -0.22096 0.17680 0.11819 0.05964 -0.22838 0.02367 0.10073 0.00893 -0.12746 0.04421 -0.06294 -0.32938 -0.09058 -0.00018 0.39538 -0.32178 -0.19089 -0.37250 -0.06921 0.01329 0.26630 0.09235 -0.80970 0.28336 -0.09344 0.24332 0.02820 -0.57470 0.05818 -0.29151 -0.11296 -0.17140 -0.12982 -0.11578 -0.05863 -0.11592 0.21335 -0.11777 0.08689 0.09405 -0.03026 -0.03132 0.05474 0.01814 0.04042 -0.02927 0.05002 0.08355 -0.29646 0.19089 -0.02949 -0.11579 -0.15106 0.71285 0.74350 0.32405 0.28014 0.46043 -0.06749 0.34475 0.09436 -1.02805 0.53560 -0.18365 0.28184 -0.01198 -0.13109 -0.37739 0.02151 0.29983 -0.25901 0.05564 -0.19078 -0.00026 -0.10432 0.89620 -0.16285 -0.48101 0.24701 0.41569 0.16958 1.18082 -0.13731 0.26500 0.55779 0.83080 0.70577 0.15477 0.08622 0.12598 -0.07380 -0.55700 -0.11853 0.04471 -0.20237 -0.05494 -0.27967 0.02081 -0.56403 -0.34239 0.06518 -0.06348 -0.03370 -0.08689 -0.05950 -0.11060 0.01556 0.01006 0.03762 -0.02855 -0.03250 0.20121 0.30033 0.07183 -0.03815 0.02119 -0.00923 -0.10524 0.00392 -0.08603 -0.00875 -0.01288 -0.00070 -0.00316 -0.00059 0.00649 -0.00293 0.01206 0.00926 -0.01913 -0.00305 0.01263 -0.00595 0.00116 -0.01233 -0.00255 -0.02315 -0.00076 -0.00478 0.03866 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 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 1 -0.1139 -0.7394 0.6980 1.0232 -149.5894 -144.5373 -144.7943 -2.1774 0.3179 -1.2268 -3.2824 1.7697 1.5127 -2.1774 0.3179 -1.2268 13.9523 -2.9529 2.1326 1.8184 5.7662 -65.5053 -11.3634 4.6500 5.1043 -51.1017 -13823.8892 -2085.7121 -794.8692 -176.2161 -60.4477 87.3054 12.8925 11.1103 11.3764 -2743.1093 -2239.4852 -476.3100 -23.0881 -41.2610 -52.5683 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.22899999999976 AuxInfo=1/0/N:26,25,24,23,18,22,11,8,7,17,15,10,13,12,9,14,6,21,20,19,16,5,4,3,2,1/CRV:5.3,6.3,10.3,11.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3/rA:51OOOONCCCC3CCC3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s6;s5;s8;s9s11;s7;s10s13;s9;s1s14;s12;s13;s2s15;s3s17s19;s4s16;s18s21;s1;s2;s3;s4;s6;s7;s7;s8;s8;s10;s10;s11;s11;s15;s17;s18;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5323979 0.0817928 0.0752692 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= 292 293 295 295 295 MxSgAt= 51 MxSgA2= 51. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F 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= 21321 NPrTT= 108501 LenC2= 17071 LenP2D= 52503. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 3.06D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 291 291 291 291 291 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1168.90783755520 -1169.02889074776 -0.121053192559 -1169.22679253641 -0.197901788649 -1169.24529258413 -0.018500047719 -1169.26280496733 -0.017512383206 -1169.26418987325 -0.001384905921 -1169.26422395562 -0.000034082368 -1169.26423415639 -0.000010200767 -1169.26421768263 0.000016473756 -1169.26421786653 -0.000000183895 -1169.26421822591 -0.000000359383 -1169.26421843803 -0.000000212118 -1169.26421845989 -0.000000021858 -1169.26421846037 -0.000000000485 -1169.26421846053 -0.000000000159 -1169.26421846058 -0.000000000047 -1169.26421846 16 1.165298962234e+03 -7.376723417834e+03 2.718016546339e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1177236367. IVT= 311292 IEndB= 311292 NGot= 4160749568 MDV= 2998553162 LenX= 2998553162 LenY= 2998456621 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= 48205 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.48275502e-02 -2.90903748e-01 2.74609074e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010900966 -0.031996513 -0.021884372 -0.013124625 0.033133360 -0.020834607 -0.034541915 -0.007155949 0.022158492 0.030200353 0.003772296 0.028309003 0.000554618 0.001644129 -0.002734858 -0.000098779 0.006875949 -0.014959119 -0.000444713 -0.000559388 0.004594476 -0.004549920 -0.002040965 -0.012317146 0.006619870 -0.003719385 0.001196085 0.000568437 0.002236002 -0.014650499 -0.000043157 -0.002164600 0.003738422 0.000903000 -0.005597626 -0.003554221 -0.007472973 -0.002638325 -0.002493110 -0.008774831 -0.001750674 0.004575531 0.009841611 -0.001291402 0.001394739 -0.012663816 0.010981751 0.002668616 0.006620608 -0.004171450 -0.000208589 -0.001430254 0.004721567 0.000631971 0.019523685 -0.002909408 0.007407024 0.010557131 -0.012859861 -0.008390764 -0.011368068 0.009320476 -0.007974943 -0.003756282 0.012278405 -0.004694994 0.007356384 -0.002879285 0.015617963 -0.007734970 0.001448685 0.013337621 -0.006078257 0.005948024 -0.012778487 0.007847842 -0.005053422 -0.012194335 0.004810463 0.003147054 0.014489054 -0.004146506 0.005523476 0.001663010 -0.005917081 -0.001858572 -0.003674620 -0.003256298 -0.002073579 0.013866445 0.007027768 -0.002189002 -0.001368027 0.002936967 -0.004983934 0.000354606 0.000971159 -0.004976576 0.015458893 -0.004734392 -0.005641915 0.000304492 0.003786347 -0.002740105 -0.005492208 0.001087460 0.005890314 0.000988817 -0.003997148 -0.003946915 -0.001136041 -0.004278371 0.004998841 -0.000470905 0.006025080 0.003165967 -0.000275975 0.001962912 -0.005293413 -0.002216918 -0.007448520 0.000930313 0.006813204 0.004668530 0.006084611 0.004749142 0.006178044 -0.000760216 0.008237550 -0.004846472 -0.006612723 0.004007116 -0.001985736 0.005082163 -0.002310982 0.003679216 -0.004485078 -0.008461015 0.002709525 0.007725611 -0.003959570 -0.005144545 -0.001165375 0.002574836 -0.002096075 0.005206310 -0.008556303 -0.002248628 -0.007385177 -0.004975480 0.004844356 0.000785528 0.003430984 0.034541915 0.009074003 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1169.29358979520 -1169.29359749919 -0.000007703992 -1169.29359746192 0.000000037267 -1169.29359753394 -0.000000072023 -1169.29359753924 -0.000000005294 -1169.29359754025 -0.000000001010 -1169.29359754043 -0.000000000180 -1169.29359754042 0.000000000011 -1169.29359754 8 1.163581304551e+03 -7.322685781470e+03 2.692199549190e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1177236367. IVT= 311292 IEndB= 311292 NGot= 4160749568 MDV= 2998553162 LenX= 2998553162 LenY= 2998456621 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= 48205 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.779000 -18.776778 -18.776712 -18.775664 -13.987509 -9.954288 -9.953883 -9.953381 -9.952319 -9.938709 -9.937123 -9.936503 -9.936485 -9.932321 -9.920730 -9.918480 -9.910425 -9.910405 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0.158346 0.163073 0.163601 0.167444 0.167726 0.170747 0.172682 0.174957 0.178630 0.179709 0.181647 0.182566 0.185086 0.191007 0.194207 0.194773 0.200555 0.211469 0.214880 0.217783 0.224620 0.229364 0.230119 0.235765 0.238272 0.248991 0.250263 0.254824 0.257037 0.260056 0.272252 0.277480 0.279036 0.285760 0.297769 0.299748 0.305668 0.306594 0.312287 0.314588 0.320863 0.323466 0.327824 0.330628 0.334204 0.338100 0.342468 0.351579 0.360433 0.365284 0.368121 0.374162 0.378384 0.382886 0.384959 0.396228 0.402686 0.408177 0.412530 0.413698 0.424824 0.425540 0.428525 0.434880 0.438423 0.451199 0.457142 0.464059 0.468740 0.471679 0.482576 0.489810 0.495943 0.499441 0.510883 0.519664 0.522234 0.529225 0.548007 0.564135 0.567312 0.578227 0.589730 0.596422 0.610399 0.614096 0.618432 0.623296 0.630062 0.656984 0.667363 0.686870 0.698949 0.712960 0.724886 0.738116 0.749387 0.758156 0.791525 0.805219 0.814893 0.826763 0.835567 0.847496 0.854108 0.857443 0.866706 0.869956 0.877992 0.886748 0.891058 0.904748 0.922753 0.926939 0.940526 0.944321 0.951572 0.968945 0.970639 0.972666 0.984214 0.985311 0.994859 1.013598 1.019520 1.044080 1.052342 1.058080 1.075389 1.080648 1.089181 1.094976 1.102627 1.117545 1.120098 1.129796 1.133847 1.140319 1.140757 1.147137 1.151460 1.167030 1.175736 1.183729 1.186398 1.195644 1.202004 1.220696 1.224252 1.240050 1.266225 1.280271 1.337438 1.354832 1.419440 1.426871 1.445722 1.488290 1.510737 1.659134 1.729354 1.731754 1.764238 1.769554 22.303014 22.387762 22.516863 22.517496 22.533055 22.538689 22.540711 22.580897 22.584103 22.599434 22.609978 22.641450 22.654212 22.682912 22.696778 22.716170 22.729517 22.736044 22.744492 22.815361 22.823044 31.575201 41.554633 41.556999 41.569713 41.572330 29.117587 29.117577 29.117605 29.117640 22.048242 15.955413 15.955215 15.954502 15.955459 15.958511 15.958542 15.958572 15.958531 15.957952 15.956735 15.957997 15.952690 15.954109 15.953579 15.954071 15.952776 15.954114 15.953033 15.954503 15.955934 15.955164 2.431588 2.435224 2.617831 2.615199 1.663403 1.535746 1.592216 1.477261 1.584345 1.656808 1.687897 1.643678 1.616831 1.606444 1.645905 1.614713 1.664015 1.593691 1.601769 1.576991 1.446440 1.562752 1.646543 1.520053 1.437770 1.497578 1.483900 1.393178 1.342355 1.584697 1.326084 1.173564 1.265768 1.202698 1.386643 1.188436 1.244695 1.350810 1.181901 1.270454 1.233558 1.201623 1.213334 1.295120 1.290904 1.349868 1.197249 1.234349 1.394094 1.264793 1.341997 1.407169 1.293021 1.512897 1.791697 1.750678 1.577248 1.618741 1.801111 1.830825 1.967827 1.949967 1.688938 1.866662 1.936112 1.777723 1.694147 1.695261 1.659813 1.446464 1.528625 1.652123 1.600249 1.964493 1.956028 1.905322 1.928002 1.387096 1.532412 1.381371 1.371498 1.334680 1.423687 1.476027 1.402515 1.211460 1.326337 1.447767 1.326367 1.196964 1.513532 1.355161 1.309634 1.228035 1.196924 1.365699 1.244053 1.193294 1.556080 1.351655 1.309042 1.558059 1.309596 1.371087 1.305779 1.270284 1.374018 1.580182 1.506800 1.555833 1.455429 1.570606 1.844780 1.777499 1.676781 1.820284 1.277570 1.274640 1.216770 1.462539 1.728701 1.755099 1.518489 1.648545 1.342911 1.675952 1.503578 1.721547 1.714985 1.734490 1.967768 1.960828 1.974913 1.764041 1.793852 1.656922 1.731469 1.896089 1.925429 1.713633 1.552149 1.638688 1.767223 1.986172 1.816208 1.910287 1.836766 1.986572 1.578705 2.183431 2.176955 1.659370 2.277443 1.881250 1.726461 2.104160 2.184150 2.224620 2.089435 1.960298 2.018528 2.158923 1.965091 2.339530 1.913961 1.835216 1.808960 1.966147 1.932845 1.777579 2.006745 1.758152 1.831057 2.001203 2.001962 2.183841 2.398013 2.540374 2.490137 2.731295 2.147386 2.504791 2.945329 2.706122 2.164617 2.142636 2.291817 2.566189 2.282726 2.378816 2.280162 2.494117 2.452163 2.280338 2.438645 2.448557 2.585220 2.697958 2.577443 2.705940 2.563119 2.581896 2.868944 2.988511 2.914875 2.798055 2.906581 2.875478 2.866305 2.831500 2.790717 2.688468 2.870499 2.782735 2.750878 2.815178 2.806789 2.898809 2.849859 2.923037 2.773383 2.835332 2.644004 2.686887 2.796866 2.713398 2.815683 2.721608 2.783787 2.676728 2.707041 2.712460 2.746552 2.703153 2.685662 2.822778 2.775683 2.699068 2.769473 2.718876 2.685704 2.838272 2.874919 2.833180 3.087376 3.046952 2.819492 3.064996 2.918264 2.965104 2.977816 3.145567 3.030645 3.840299 5.418839 5.409636 5.406418 5.378716 57.406979 57.406498 57.391436 57.391797 57.405916 57.392759 57.399068 57.406927 57.414134 57.407468 57.406393 57.400755 57.411147 57.400783 57.396389 57.386025 57.397113 57.397269 57.397336 57.386937 57.388962 80.071913 105.842541 105.842629 105.840133 105.839928 1.163581304551D+03 PT6851.500S 2017-04-14T04:24:04.000+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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 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 1.13213 0.85962 0.92822 0.88622 1.29869 1.14062 1.05427 0.40651 0.31674 0.24671 1.13214 0.85962 0.92895 0.88715 1.26974 1.14763 1.07549 0.37698 0.32698 0.26594 1.13214 0.85962 0.92868 0.88649 1.04545 1.35964 1.08844 0.22918 0.46004 0.28330 1.13214 0.85962 0.92883 0.88574 1.01554 1.36856 1.10897 0.19013 0.46427 0.31876 1.15940 0.83077 0.83006 0.79172 0.90005 0.90446 1.21101 0.05293 0.05301 0.36850 1.17431 0.81394 0.72554 0.61169 0.87465 0.82907 0.91081 0.03849 0.03657 0.14930 1.17422 0.81401 0.72405 0.66070 0.87582 0.89479 0.92577 0.11844 0.17704 0.22285 1.17427 0.81415 0.73137 0.61993 0.88520 0.84952 0.92347 0.08197 0.11336 0.21165 1.17432 0.81374 0.74918 0.43416 0.89949 0.91397 0.79597 -0.09533 -0.16171 0.14277 1.17424 0.81405 0.73089 0.65163 0.81822 0.92868 0.92873 0.07080 0.17743 0.20300 1.17419 0.81411 0.72397 0.64182 0.88742 0.89573 0.92332 0.12282 0.17423 0.20472 1.17433 0.81378 0.75043 0.42461 0.92000 0.90150 0.78593 -0.15203 -0.08750 0.16605 1.17432 0.81376 0.75122 0.41512 0.90936 0.91640 0.78390 -0.09379 -0.20881 0.17242 1.17429 0.81369 0.75078 0.41027 0.91745 0.90866 0.79688 -0.04691 -0.04186 0.20527 1.17429 0.81392 0.74624 0.56018 0.92104 0.93117 0.80190 0.12080 0.21173 0.26313 1.17429 0.81375 0.76278 0.31646 0.92550 0.81088 0.85568 0.05400 0.04891 0.21053 1.17430 0.81391 0.74723 0.55522 0.92900 0.92260 0.79940 0.13890 0.21790 0.25965 1.17432 0.81399 0.74811 0.54924 0.92667 0.93012 0.78506 0.09127 0.15230 0.24618 1.17431 0.81381 0.76366 0.31488 0.91859 0.81311 0.85721 0.00317 -0.01651 0.19445 1.17432 0.81382 0.76608 0.31080 0.77823 0.95474 0.85455 -0.02499 -0.00801 0.18155 1.17431 0.81385 0.76678 0.30059 0.77931 0.95820 0.85049 -0.02514 -0.00505 0.19744 1.17433 0.81399 0.74976 0.53442 0.93413 0.92607 0.78434 0.07428 0.13703 0.24879 1.17430 0.81431 0.74778 0.66979 0.96525 0.97421 0.72245 0.18263 0.21055 0.06852 1.17431 0.81432 0.74860 0.67001 0.94293 0.98014 0.73594 0.17601 0.21200 0.07688 1.17431 0.81432 0.74856 0.67051 0.94971 0.96319 0.74581 0.19440 0.18735 0.08242 1.17431 0.81432 0.74848 0.66981 0.91828 0.96844 0.77208 0.17679 0.18976 0.09856 0.51952 0.26677 0.51840 0.27407 0.51235 0.22770 0.52032 0.28000 0.52005 0.25468 0.51554 0.21512 0.51994 0.28825 0.51692 0.27096 0.51421 0.24320 0.51773 0.23143 0.51680 0.22306 0.52078 0.23704 0.51674 0.23443 0.51788 0.25147 0.52039 0.27245 0.51680 0.24308 0.51959 0.26903 0.51719 0.24822 0.51768 0.25204 0.51938 0.26787 0.51719 0.24796 0.51768 0.25264 0.51932 0.26734 0.51730 0.24888 0.51782 0.25341 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 O O O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.269729 -0.270609 -0.272977 -0.272550 -0.101921 -0.164368 -0.587690 -0.404902 0.333431 -0.497658 -0.562322 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0.26648 0.50973 0.23777 0.51425 0.25782 0.51276 0.26552 0.50951 0.23637 0.51427 0.25827 0.51277 0.26479 0.51003 0.23914 0.51427 0.25877 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 O O O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.308284 -0.300599 -0.300819 -0.303434 -0.125818 -0.161382 -0.590915 -0.388180 0.340060 -0.480415 -0.555560 0.309433 0.379765 0.121599 -0.536699 0.044343 -0.565706 -0.435299 0.165587 0.197790 0.186943 -0.368922 -0.528708 -0.530114 -0.530241 -0.528858 0.205159 0.215133 0.251148 0.194868 0.217401 0.262271 0.193651 0.211886 0.234855 0.254059 0.258177 0.237662 0.248609 0.227308 0.218594 0.258966 0.220724 0.252495 0.227934 0.221715 0.254117 0.227460 0.222448 0.250822 0.226967 0.00000 -1.50339402e-03 -3.00247119e-01 2.79134941e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0038 -0.7632 0.7095 1.0420 -136.6208 -149.0263 -146.9511 -10.6663 0.6376 -1.6885 7.5786 -4.8269 -2.7517 -10.6663 0.6376 -1.6885 10.8271 -7.5395 9.1134 -4.6283 9.3979 -28.7441 -6.9714 4.1800 -1.6194 -33.6573 -13684.8519 -2059.4098 -732.6347 -645.0581 -54.0293 164.7446 9.7937 8.3042 14.9286 -2928.5631 -2396.1729 -474.4605 -31.2053 -27.4932 -36.4764 0 -1169.2935975 4.429E-9 1.761E-5 5.6344727,-3.5886701,-2.0458026,-7.9301702,0.474045,-1.2553653 C01 [X(C21H25N1O4)] -0.0015034 -0.3002471 0.2791349 @ 0.000005982 -0.000034683 0.000010192 -0.000004213 0.000057120 -0.000023669 -0.000002325 -0.000027111 -0.000003329 0.000021768 0.000036673 0.000005433 0.000008208 0.000015239 -0.000020049 -0.000003375 0.000002970 0.000016630 -0.000010552 -0.000008896 0.000001842 -0.000020365 -0.000024685 0.000020055 -0.000004254 -0.000013948 -0.000001137 0.000013060 0.000007500 0.000021769 0.000018875 -0.000008158 0.000000074 0.000025977 0.000020946 0.000011614 0.000001027 0.000012935 -0.000002314 0.000007212 -0.000023995 0.000012712 -0.000021104 0.000024871 0.000001003 -0.000006812 0.000078449 -0.000031281 -0.000026364 -0.000003604 -0.000006614 -0.000007858 -0.000002573 -0.000005993 0.000013158 -0.000088982 -0.000010003 0.000028184 0.000027909 0.000018222 -0.000048877 -0.000052007 -0.000002330 0.000016444 0.000000860 0.000005990 -0.000001611 0.000026894 0.000015751 -0.000020148 -0.000033802 0.000019435 0.000023661 0.000017060 -0.000004750 -0.000006771 -0.000026247 -0.000019451 -0.000004362 -0.000000574 -0.000010848 -0.000000716 -0.000002151 -0.000002767 0.000000514 0.000000395 -0.000000178 0.000006443 0.000006580 -0.000010429 -0.000003289 0.000002701 0.000004212 -0.000002115 0.000002309 -0.000004821 -0.000002474 0.000005184 -0.000016207 0.000001155 0.000000891 0.000006993 -0.000005536 -0.000004739 0.000007905 0.000001181 -0.000005381 -0.000001106 0.000008040 -0.000002682 0.000002017 -0.000000224 -0.000003813 -0.000002952 -0.000005833 -0.000001918 -0.000004514 0.000007551 0.000007172 0.000002004 0.000001614 -0.000008001 -0.000007039 0.000001580 0.000002093 -0.000016369 0.000006231 0.000016961 -0.000006351 0.000002377 0.000009765 -0.000009660 -0.000007780 -0.000005002 -0.000000713 -0.000013765 -0.000020838 0.000007941 -0.000001232 -0.000008661 0.000020941 -0.000001454 0.000006905 0.000005064 0.000007852 0.000013111 0.000007149 0.000004792 0.000012757 0.000003473 0.000000522 -0.000003796 -0.000003547 330.22899999999976 AuxInfo=1/0/N:26,25,24,23,18,22,11,8,7,17,15,10,13,12,9,14,6,21,20,19,16,5,4,3,2,1/CRV:5.3,6.3,10.3,11.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3/rA:51OOOONCCCC3CCC3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s6;s5;s8;s9s11;s7;s10s13;s9;s1s14;s12;s13;s2s15;s3s17s19;s4s16;s18s21;s1;s2;s3;s4;s6;s7;s7;s8;s8;s10;s10;s11;s11;s15;s17;s18;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000005417 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C21H25NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 330.22899999999976 0 1 AuxInfo=1/0/N:26,25,24,23,18,22,11,8,7,17,15,10,13,12,9,14,6,21,20,19,16,5,4,3,2,1/CRV:5.3,6.3,10.3,11.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3/rA:51OOOONCCCC3CCC3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s6;s5;s8;s9s11;s7;s10s13;s9;s1s14;s12;s13;s2s15;s3s17s19;s4s16;s18s21;s1;s2;s3;s4;s6;s7;s7;s8;s8;s10;s10;s11;s11;s15;s17;s18;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31403.inp" -scrdir="/scratch/" chk=000005417-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000005417 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000111 0.000023 0.023990 0.008003 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.222342e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2297.6113701936 310 724 310 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 51 51 51 1.00e+00 60 F C21H25NO4 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 0 330.22899999999976 AuxInfo=1/0/N:26,25,24,23,18,22,11,8,7,17,15,10,13,12,9,14,6,21,20,19,16,5,4,3,2,1/CRV:5.3,6.3,10.3,11.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3/rA:51OOOONCCCC3CCC3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s6;s5;s8;s9s11;s7;s10s13;s9;s1s14;s12;s13;s2s15;s3s17s19;s4s16;s18s21;s1;s2;s3;s4;s6;s7;s7;s8;s8;s10;s10;s11;s11;s15;s17;s18;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5323979 0.0817928 0.0752692 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= 21321 NPrTT= 108501 LenC2= 17071 LenP2D= 52503. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 3.06D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 291 291 291 291 291 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1168.96815892323 -1169.06307111460 -0.094912191375 -1169.23348933213 -0.170418217524 -1169.26937679748 -0.035887465352 -1169.29193050592 -0.022553708443 -1169.29340387576 -0.001473369835 -1169.29345215166 -0.000048275906 -1169.29346951514 -0.000017363473 -1169.29362063679 -0.000151121656 -1169.29362041491 0.000000221886 -1169.29362134682 -0.000000931915 -1169.29362150428 -0.000000157458 -1169.29362153816 -0.000000033881 -1169.29362153935 -0.000000001191 -1169.29362153946 -0.000000000111 -1169.29362153944 0.000000000018 -1169.29362153945 -0.000000000008 -1169.29362154 17 1.163581161021e+03 -7.322685646919e+03 2.692199494165e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1177236883. IVT= 311808 IEndB= 311808 NGot= 4160749568 MDV= 2998552646 LenX= 2998552646 LenY= 2998456105 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= 48205 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160748744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1176940195. 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= 48205 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 2.04D-14 1.00D-09 XBig12= 5.19D+02 8.75D+00. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 2.04D-14 1.00D-09 XBig12= 1.61D+02 1.91D+00. 153 vectors produced by pass 2 Test12= 2.04D-14 1.00D-09 XBig12= 4.18D-01 4.58D-02. 153 vectors produced by pass 3 Test12= 2.04D-14 1.00D-09 XBig12= 2.36D-04 1.06D-03. 92 vectors produced by pass 4 Test12= 2.04D-14 1.00D-09 XBig12= 2.20D-08 8.80D-06. 8 vectors produced by pass 5 Test12= 2.04D-14 1.00D-09 XBig12= 2.65D-12 1.13D-07. 2 vectors produced by pass 6 Test12= 2.04D-14 1.00D-09 XBig12= 1.75D-15 2.28D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 714 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 252.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 359.531 -12.131 239.398 -7.139 0.459 160.028 539.684 -21.242 474.014 -20.642 -5.568 271.914 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4909.200S 2017-04-14T04:34:33.000+02:00 -18.77900 -18.77678 -18.77671 -18.77567 -13.98752 -9.95429 -9.95388 -9.95338 -9.95232 -9.93871 -9.93712 -9.93650 -9.93649 -9.93232 -9.92073 -9.91848 -9.91043 -9.91041 -9.90999 -9.90840 -9.90051 -9.90023 -9.89929 -9.89851 -9.89584 -9.89470 -0.95917 -0.95846 -0.93881 -0.93877 -0.85176 -0.77888 -0.77201 -0.72038 -0.70944 -0.69068 -0.68295 -0.66547 -0.64896 -0.63442 -0.62355 -0.61593 -0.60546 -0.58535 -0.56643 -0.55200 -0.54166 -0.52921 -0.50644 -0.48321 -0.46620 -0.46374 -0.44865 -0.44504 -0.43907 -0.43200 -0.41361 -0.41077 -0.41004 -0.40746 -0.40140 -0.39667 -0.39553 -0.38962 -0.38623 -0.38442 -0.37657 -0.37463 -0.37299 -0.37076 -0.36892 -0.35781 -0.34649 -0.34195 -0.33738 -0.33087 -0.32598 -0.32051 -0.31313 -0.30558 -0.29789 -0.29216 -0.28585 -0.27691 -0.27563 -0.27312 -0.24545 -0.24185 -0.22281 -0.21938 -0.20378 -0.20098 -0.19302 -0.19180 -0.16231 -0.03570 -0.03206 -0.02716 -0.02646 0.03337 0.03590 0.05824 0.05986 0.08029 0.08386 0.08991 0.09713 0.10120 0.10752 0.11436 0.11589 0.11777 0.12352 0.12465 0.13038 0.13288 0.13628 0.14707 0.15085 0.15686 0.15835 0.16307 0.16360 0.16744 0.16773 0.17075 0.17268 0.17496 0.17863 0.17971 0.18165 0.18257 0.18509 0.19101 0.19421 0.19477 0.20055 0.21147 0.21488 0.21778 0.22462 0.22936 0.23012 0.23577 0.23827 0.24899 0.25026 0.25482 0.25704 0.26006 0.27225 0.27748 0.27904 0.28576 0.29776 0.29975 0.30567 0.30659 0.31229 0.31458 0.32086 0.32346 0.32782 0.33062 0.33420 0.33810 0.34246 0.35158 0.36043 0.36528 0.36812 0.37415 0.37838 0.38288 0.38495 0.39623 0.40268 0.40817 0.41253 0.41369 0.42482 0.42553 0.42852 0.43488 0.43842 0.45119 0.45714 0.46406 0.46874 0.47168 0.48257 0.48980 0.49594 0.49944 0.51088 0.51966 0.52223 0.52922 0.54801 0.56413 0.56731 0.57822 0.58973 0.59642 0.61040 0.61409 0.61843 0.62330 0.63006 0.65699 0.66736 0.68687 0.69895 0.71296 0.72489 0.73811 0.74939 0.75815 0.79153 0.80522 0.81489 0.82676 0.83556 0.84750 0.85411 0.85744 0.86671 0.86996 0.87799 0.88675 0.89106 0.90475 0.92275 0.92694 0.94053 0.94432 0.95157 0.96895 0.97064 0.97266 0.98421 0.98531 0.99486 1.01360 1.01952 1.04408 1.05234 1.05808 1.07539 1.08065 1.08918 1.09497 1.10263 1.11754 1.12010 1.12979 1.13385 1.14032 1.14076 1.14714 1.15146 1.16703 1.17573 1.18373 1.18640 1.19564 1.20201 1.22070 1.22425 1.24005 1.26622 1.28028 1.33744 1.35483 1.41944 1.42687 1.44572 1.48829 1.51074 1.65913 1.72935 1.73175 1.76424 1.76955 22.30301 22.38776 22.51686 22.51750 22.53305 22.53869 22.54071 22.58090 22.58410 22.59943 22.60998 22.64145 22.65421 22.68291 22.69678 22.71617 22.72952 22.73604 22.74449 22.81536 22.82304 31.57519 41.55463 41.55700 41.56971 41.57233 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 O O O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.308272 -0.300593 -0.300825 -0.303433 -0.125855 -0.161339 -0.590950 -0.388136 0.340273 -0.480427 -0.555622 0.309358 0.379878 0.121536 -0.536737 0.044302 -0.565740 -0.435322 0.165536 0.197798 0.186978 -0.368965 -0.528699 -0.530119 -0.530233 -0.528877 0.205139 0.215127 0.251148 0.194867 0.217402 0.262279 0.193660 0.211892 0.234873 0.254058 0.258182 0.237660 0.248621 0.227306 0.218596 0.258972 0.220728 0.252495 0.227937 0.221709 0.254115 0.227460 0.222452 0.250834 0.226975 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O N C C C C C C C C C C C C C C C C C C C C C -0.308272 -0.300593 -0.300825 -0.303433 -0.125855 0.043800 -0.124676 0.024132 0.340273 -0.024488 -0.108857 0.309358 0.379878 0.121536 -0.282679 0.044302 -0.307558 -0.197662 0.165536 0.197798 0.186978 -0.120344 0.176175 0.171041 0.173051 0.171384 0.00000 -5.76737718e-03 3.02596452e-01 2.76501665e-01 3.59530700e+02 -1.21314167e+01 2.39397946e+02 -7.13857108e+00 4.59415507e-01 1.60028387e+02 -5.0130 -0.0005 0.0004 0.0007 4.4506 6.0587 24.9847 33.1261 52.3492 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.7930 32.8534 52.3461 66.6573 76.5397 81.7741 101.0487 103.5650 107.4227 134.3796 141.3249 151.3955 153.7789 158.6603 160.8107 170.3200 179.8075 202.7367 214.1318 228.2693 239.9318 270.2892 278.3250 293.1081 303.2241 338.6605 349.3993 357.6594 388.7707 398.7854 415.5421 429.0574 459.6619 493.3974 497.6785 506.4605 517.5558 546.4647 559.8258 587.7199 612.8068 630.2208 671.1233 688.9644 709.2211 717.9843 734.9278 743.1095 749.2449 757.4191 819.8869 826.0949 868.5142 881.8499 890.3631 906.3591 911.5486 925.6154 944.2208 956.1267 968.0382 975.6670 988.0363 1007.3591 1037.1507 1043.6065 1071.8464 1082.5704 1113.1102 1113.7828 1115.3721 1117.0432 1129.3437 1141.1064 1148.2889 1153.4018 1153.8474 1156.5837 1160.0513 1172.9151 1180.0260 1192.9516 1199.7672 1212.4526 1220.2701 1225.8615 1240.3789 1248.8354 1270.2426 1274.7634 1290.7274 1317.1854 1321.8150 1328.9632 1349.2825 1368.7711 1370.3693 1386.1312 1395.6064 1414.6450 1422.9460 1426.4325 1440.0031 1443.2830 1444.5163 1445.9955 1454.3110 1456.3110 1456.8232 1458.2126 1458.9473 1476.5137 1477.7597 1478.6221 1481.8794 1487.2501 1488.9251 1489.7498 1569.9503 1584.8477 1605.7332 1618.1539 2794.4490 2804.2117 2847.8648 2967.9604 2968.9125 2970.3298 2971.4892 2981.1598 2984.6862 3029.4482 3032.2310 3038.3307 3044.0449 3063.4919 3064.2853 3066.4585 3068.8362 3116.9889 3117.9962 3118.7597 3119.0171 3125.7023 3136.4374 3139.8139 3162.3245 4.3893 4.1168 4.4180 3.3326 3.5198 3.3535 2.7482 3.3824 2.7187 2.3084 2.8669 1.3792 1.4156 1.1925 1.1508 2.0254 2.7041 3.0843 3.2121 2.8879 4.0865 5.2756 4.7310 2.8781 3.9866 3.8488 4.7360 4.5297 4.1596 4.6089 5.0276 3.6283 4.9540 3.5583 3.8735 3.7356 4.8394 3.8043 4.4185 4.4554 4.1547 4.3696 5.2271 5.1660 4.4764 5.1166 3.8548 3.1012 3.9237 4.3123 1.7215 3.3108 2.9283 1.7087 1.8988 1.8226 5.3751 3.7326 1.5789 5.5801 2.7431 2.4176 3.2917 2.4818 2.6226 3.2116 2.4818 4.0584 1.2437 1.2417 1.2446 1.2389 2.5739 1.4764 1.3976 1.3917 1.4553 1.8638 1.6181 1.8116 2.0430 1.4585 2.3066 1.5427 1.4396 1.3026 1.7922 1.7612 1.8938 3.5888 1.6076 1.4462 1.6707 1.7939 2.0083 4.0595 4.7618 1.8897 2.4227 1.9080 1.1752 1.2920 1.1573 1.3959 1.3652 1.1404 1.1856 1.0525 1.0626 1.0649 1.0811 1.4140 1.0564 1.1117 1.5331 1.0875 2.8093 1.0589 8.5595 7.7542 7.4234 7.2775 1.0788 1.0719 1.0711 1.0309 1.0308 1.0311 1.0313 1.0605 1.0602 1.0876 1.0849 1.1011 1.1001 1.1039 1.1038 1.1037 1.1031 1.1025 1.1025 1.1027 1.1030 1.0889 1.0909 1.0918 1.0955 0.0016 0.0026 0.0071 0.0087 0.0121 0.0132 0.0165 0.0214 0.0185 0.0246 0.0337 0.0186 0.0197 0.0177 0.0175 0.0346 0.0515 0.0747 0.0868 0.0887 0.1386 0.2271 0.2159 0.1457 0.2160 0.2601 0.3406 0.3414 0.3704 0.4318 0.5115 0.3935 0.6167 0.5104 0.5653 0.5646 0.7638 0.6693 0.8159 0.9067 0.9192 1.0225 1.3871 1.4448 1.3266 1.5540 1.2267 1.0090 1.2977 1.4576 0.6818 1.3312 1.3014 0.7829 0.8869 0.8822 2.6315 1.8842 0.8294 3.0056 1.5145 1.3559 1.8933 1.4838 1.6621 2.0609 1.6799 2.8023 0.9079 0.9075 0.9123 0.9108 1.9342 1.1327 1.0858 1.0908 1.1416 1.4689 1.2829 1.4684 1.6761 1.2229 1.9562 1.3362 1.2630 1.1533 1.6246 1.6183 1.8004 3.4361 1.5780 1.4783 1.7199 1.8667 2.1542 4.4811 5.2686 2.1392 2.7802 2.2497 1.4019 1.5489 1.4139 1.7132 1.6784 1.4049 1.4774 1.3151 1.3287 1.3341 1.3558 1.8162 1.3592 1.4320 1.9836 1.4172 3.6694 1.3847 12.4300 11.4753 11.2771 11.2271 4.9636 4.9660 5.1183 5.3501 5.3533 5.3602 5.3653 5.5531 5.5646 5.8808 5.8772 5.9887 6.0059 6.1040 6.1064 6.1149 6.1211 6.3109 6.3150 6.3193 6.3224 6.2681 6.3227 6.3416 6.4546 0.2169 0.1560 0.1390 1.8140 5.6905 3.2085 4.8761 0.5512 10.3451 2.0936 0.0596 0.2215 0.0114 0.0050 0.0367 0.9034 7.8135 3.2914 9.6329 2.7310 14.1881 9.3277 7.4216 6.5350 0.9662 1.7434 2.1970 0.8916 0.2686 5.5521 2.3829 5.8288 7.3214 4.6941 1.6663 2.6750 3.7283 1.2797 0.9442 12.1863 6.6149 8.9668 4.7114 5.6953 8.1660 4.8449 6.1919 12.8182 7.4446 8.2359 22.2801 12.7747 5.1551 1.1387 2.1451 23.6507 10.8774 51.3449 17.5353 129.8084 65.1574 6.1693 60.0250 12.3524 5.2457 51.5190 1.6061 43.4403 13.6636 6.0287 4.8768 4.8857 41.3811 10.5066 6.0733 0.9443 5.7514 9.6274 12.0129 67.3839 15.8916 2.3303 6.6372 12.8660 34.7992 2.7773 32.7441 23.5582 32.9636 130.5661 33.7985 13.1112 29.8716 16.7814 17.3220 1.2897 3.7120 39.1784 26.5407 18.6775 0.0041 4.8555 0.5121 9.4561 51.4609 16.1319 24.4004 15.0430 21.5280 9.6303 1.4156 47.2903 3.8806 4.4972 21.4696 2.7912 208.7550 10.9914 0.2391 4.7220 1.3198 4.0085 30.4303 94.6011 128.8412 88.8871 91.3793 77.2722 55.8530 27.3848 20.8834 24.2110 38.2845 31.1721 18.9200 31.4862 28.9307 24.3100 28.0718 30.3380 25.6042 29.2792 20.9309 10.9125 12.6226 0.6023 10.7572 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.02 -0.02 0.06 -0.03 -0.01 0.01 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