Gaussian 09 GINC-KIMIK2022 CBGUSER 000063578 EM64L-G09RevD.01 2-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 396.3150999999997 0 1 AuxInfo=1/0/N:32,30,31,26,19,27,28,29,18,23,24,20,16,21,22,25,13,15,11,7,12,14,17,6,9,8,10,3,5,4,2,1/E:(2,3)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,29.2,30.2,32.1/rA:50O1NNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s2;s6;s2s4;s3s5s7;s1s2;s10;s4s11;s6;s3;s8;s7;s5s14;s13;s16s18;s11;s12;s14;s15;s15;s17;s20;s21s26;s22;s25s28;s23;s24;s30s31;s13;s3;s16;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13900.inp" -scrdir="/scratch/" chk=000063578.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 000063578 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 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 10 11 11 12 13 13 14 14 15 15 16 16 17 18 18 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 28 29 30 30 31 31 32 10 6 8 10 9 14 34 8 12 9 17 7 13 9 16 15 11 12 20 21 18 33 17 22 23 24 19 35 25 19 36 37 26 38 27 39 28 40 30 41 31 42 29 43 27 44 45 29 46 47 32 48 32 49 50 1.2289 1.4402 1.4119 1.4108 1.3656 1.3713 1.0115 1.2984 1.3982 1.3124 1.3759 1.3903 1.3908 1.446 1.3949 1.4828 1.4783 1.395 1.4003 1.3999 1.3948 1.0869 1.3922 1.3951 1.3907 1.3906 1.3949 1.0871 1.4051 1.3948 1.0861 1.0861 1.3942 1.0864 1.3954 1.0876 1.3988 1.0841 1.3947 1.0867 1.3948 1.0866 1.4005 1.0853 1.3925 1.0861 1.0861 1.3969 1.0872 1.087 1.3949 1.0861 1.3948 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 8 9 9 14 8 9 2 2 7 6 6 9 2 2 4 3 3 5 1 1 2 10 10 12 4 4 11 6 6 18 3 3 17 8 8 23 7 7 19 5 5 14 13 13 19 16 16 18 11 11 26 12 12 27 14 14 28 15 15 30 15 15 31 17 17 29 20 20 27 21 21 26 22 22 29 25 25 28 23 23 32 24 24 32 30 30 31 2 2 2 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 8 10 10 14 34 34 12 17 7 13 13 9 16 16 4 15 15 5 7 7 2 11 11 12 20 20 11 21 21 18 33 33 17 22 22 23 24 24 19 35 35 14 25 25 19 36 36 18 37 37 26 38 38 27 39 39 28 40 40 30 41 41 31 42 42 29 43 43 27 44 44 26 45 45 29 46 46 28 47 47 32 48 48 32 49 49 31 50 50 122.1965 116.9245 120.7592 107.6772 127.0008 125.311 118.98 104.9444 121.0824 118.317 120.6005 121.6097 119.7047 118.6856 123.618 120.3004 115.9849 112.1651 121.8763 125.9585 126.2635 118.1994 115.4547 118.8465 120.5091 120.6263 122.2099 118.8187 118.9559 119.6943 120.9437 119.3617 104.385 132.2858 123.3292 119.7539 119.6512 120.5948 120.0003 122.1327 117.8598 110.8282 130.014 119.1577 120.0068 120.0011 119.9921 119.9933 120.0329 119.9734 119.8278 121.3919 118.7799 120.6424 120.1877 119.1694 116.7469 121.8605 121.3926 119.7018 120.8094 119.4888 119.7008 120.8764 119.4224 118.509 121.0024 120.4885 119.9821 119.9995 120.0182 119.9653 119.9906 120.044 121.2529 119.324 119.4231 121.0042 119.4342 119.5616 120.006 119.9986 119.9953 120.0057 119.994 120.0003 119.9908 120.0054 120.0038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 10 10 6 6 10 10 6 6 8 8 14 14 34 34 9 9 34 34 12 12 8 8 17 17 9 9 2 2 13 13 2 2 7 7 6 6 16 16 6 6 9 9 2 2 4 4 1 1 2 2 10 10 20 20 10 10 12 12 4 4 11 11 6 6 33 33 3 3 22 22 3 3 17 17 8 8 24 24 8 8 23 23 7 7 35 35 5 5 14 14 13 13 36 36 11 11 38 38 12 12 39 39 14 14 40 40 15 15 41 41 15 15 42 42 17 17 43 43 20 20 44 44 22 22 46 46 23 23 48 48 24 24 49 49 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 28 30 30 30 30 31 31 31 31 6 6 6 6 8 8 8 8 10 10 10 10 9 9 9 9 14 14 14 14 8 8 12 12 9 9 17 17 7 7 7 7 13 13 13 13 9 9 9 9 16 16 16 16 15 15 15 15 11 11 11 11 12 12 12 12 20 20 20 20 21 21 21 21 18 18 18 18 17 17 17 17 22 22 22 22 23 23 23 23 24 24 24 24 19 19 19 19 25 25 25 25 19 19 19 19 26 26 26 26 27 27 27 27 28 28 28 28 30 30 30 30 31 31 31 31 29 29 29 29 27 27 27 27 29 29 29 29 32 32 32 32 32 32 32 32 7 13 7 13 4 15 4 15 1 11 1 11 5 7 5 7 17 22 17 22 2 15 11 21 3 7 14 25 9 16 9 16 18 33 18 33 3 5 3 5 19 35 19 35 23 24 23 24 12 20 12 20 4 21 4 21 26 38 26 38 27 39 27 39 19 36 19 36 5 25 5 25 28 40 28 40 30 41 30 41 31 42 31 42 18 37 18 37 29 43 29 43 16 37 16 37 27 44 27 44 26 45 26 45 29 46 29 46 32 48 32 48 32 49 32 49 28 47 28 47 21 45 21 45 25 47 25 47 31 50 31 50 30 50 30 50 -89.9589 89.9968 86.0878 -93.9566 171.9611 -11.7609 -3.9368 172.3412 2.7117 -173.9072 178.8187 2.1998 0.0069 -179.9137 178.8477 -1.073 -0.0053 179.9927 -178.8707 1.1273 2.0122 -174.4131 1.4856 -179.9634 -0.0054 179.9114 0.0019 -179.9931 -0.0376 179.9675 -179.9922 0.0129 -179.9721 0.2292 -0.0162 -179.8149 149.9111 -29.9981 -30.094 149.9968 -0.0034 178.9996 -179.9984 -0.9954 -86.5538 93.3736 89.9985 -90.0741 -175.8808 2.5816 1.0261 179.4885 -2.9591 178.4917 178.5803 0.0312 -178.4889 1.2784 -0.0541 179.7132 -178.661 1.0905 -0.0621 179.6894 0.01 -179.9069 179.8119 -0.105 0.0022 179.9978 -179.996 -0.0004 179.9979 -0.0041 -0.0044 179.9935 179.9158 -0.0748 -0.0108 179.9986 -179.9149 0.3011 0.0118 -179.7722 -0.0027 179.7703 -179.0477 0.7253 179.9903 0.0405 -0.0043 -179.9541 -0.0006 -179.7737 179.9163 0.1432 0.1072 179.9702 -179.6661 0.1969 0.116 179.9766 -179.638 0.2226 0.0144 179.9865 -179.9836 -0.0114 0.0063 -179.9708 179.9971 0.0199 -0.0084 -179.9782 179.7788 -0.191 0.0143 -179.9853 179.9643 -0.0352 -0.138 -179.9985 179.999 0.1385 -0.0198 179.9798 -179.9919 0.0076 -0.003 -179.9904 179.9742 -0.0132 0.004 179.9914 179.9738 -0.0388 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 290 300 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 50 50 50 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= 26106 NPrTT= 136186 LenC2= 22378 LenP2D= 68803. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 356 RedAO= T EigKep= 4.89D-04 NBF= 356 NBsUse= 356 1.00D-06 EigRej= -1.00D+00 NBFU= 356 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 290 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00379 0.00817 0.01388 0.01405 0.01592 0.01667 0.01782 0.01819 0.01889 0.01923 0.01984 0.02049 0.02060 0.02069 0.02076 0.02099 0.02104 0.02117 0.02117 0.02118 0.02122 0.02125 0.02131 0.02137 0.02142 0.02150 0.02157 0.02157 0.02158 0.02158 0.02160 0.02163 0.02165 0.02168 0.02170 0.02175 0.02179 0.02180 0.02196 0.02207 0.02214 0.02262 0.02376 0.02475 0.02793 0.04015 0.04704 0.14520 0.15671 0.15815 0.15927 0.15987 0.15995 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16005 0.16020 0.16021 0.16067 0.21846 0.21946 0.21973 0.22002 0.22030 0.22337 0.22555 0.22590 0.23099 0.23362 0.23939 0.24137 0.24253 0.24549 0.24769 0.24842 0.24940 0.24994 0.25092 0.25407 0.25701 0.26646 0.31913 0.33249 0.34674 0.35097 0.35100 0.35142 0.35164 0.35174 0.35214 0.35233 0.35260 0.35265 0.35267 0.35269 0.35272 0.35276 0.35328 0.35350 0.35430 0.35617 0.36936 0.39088 0.39385 0.39645 0.40031 0.41253 0.41736 0.42006 0.42323 0.42364 0.42790 0.44024 0.44220 0.44716 0.45292 0.45407 0.45748 0.45772 0.45802 0.45996 0.46160 0.46288 0.46307 0.46402 0.46511 0.46546 0.46761 0.46882 0.47079 0.47917 0.49197 0.50880 0.51691 0.55033 0.60990 0.65431 0.88836 RFO step: Lambda=-1.18647368D-07. 1 2 0.00085433 0.00000027 0.00000020 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 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 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 2.38858 2.74685 2.67980 2.73423 2.66326 2.64444 1.92407 2.50350 2.64792 2.55264 2.66173 2.69445 2.66441 2.78131 2.68924 2.82250 2.78027 2.70124 2.68110 2.68927 2.66362 2.06648 2.71904 2.66477 2.68216 2.68276 2.66110 2.07139 2.67272 2.67170 2.06872 2.06942 2.65440 2.06891 2.65393 2.06765 2.66718 2.06930 2.66759 2.06736 2.66451 2.06790 2.66297 2.06745 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2.07450 2.08116 2.10600 2.07144 2.10573 1.82730 2.31939 2.13648 2.14446 2.05686 2.08003 2.11995 2.08418 2.07762 1.92557 2.26274 2.09487 2.08671 2.09413 2.10232 2.09106 2.09237 2.09946 2.09313 2.06354 2.12647 2.09455 2.06056 2.12805 2.03568 2.13532 2.11218 2.09916 2.09820 2.08554 2.10219 2.06802 2.11296 2.05697 2.09758 2.12863 2.09376 2.09694 2.09248 2.10431 2.09056 2.08831 2.12303 2.08105 2.07910 2.11932 2.08666 2.07720 2.09952 2.08743 2.09621 2.09724 2.08929 2.09664 2.08802 2.09691 2.09821 -1.06954 2.10890 1.90603 -1.19872 2.89928 -0.25735 -0.06689 3.05967 0.20296 -2.92230 -3.10383 0.05409 0.00750 3.11666 3.03906 -0.13496 -0.00735 3.12839 -3.03780 0.09795 0.01084 -3.11609 0.05337 -3.11327 -0.00409 -3.11129 -0.00073 -3.13847 -0.02108 3.13508 3.08283 -0.04420 -3.14088 0.00724 0.03732 -3.09775 2.67374 -0.50543 -0.48265 2.62137 0.02012 3.10337 -3.10736 -0.02411 -0.77157 2.43588 2.35590 -0.71984 -3.11757 -0.00736 0.00692 3.11713 -0.06152 3.10521 3.11158 -0.00488 -3.10567 0.02667 0.00439 3.13674 -3.11643 0.01878 0.00079 3.13601 -0.00494 -3.13866 3.13000 -0.00372 0.00512 -3.13990 -3.13140 0.00677 -3.13993 0.00507 -0.00504 3.13996 -3.08358 0.03218 -0.00868 3.10708 3.09858 -0.03665 0.02034 -3.11490 0.01133 3.12667 -3.07213 0.04321 3.13312 -0.00672 -0.00429 3.13905 -0.01919 -3.13442 3.11449 -0.00074 0.00017 3.14060 -3.13183 0.00859 0.00376 3.14082 -3.13119 0.00587 0.00120 -3.13930 3.13944 -0.00106 -0.00846 3.12610 -3.12440 0.01016 -0.01488 3.13356 3.12019 -0.01456 0.00060 -3.14099 3.14041 -0.00118 -0.00428 -3.14135 3.13848 0.00141 0.00098 -3.14062 3.14148 -0.00012 0.01404 -3.13799 -3.12048 0.01067 -0.00240 -3.13354 3.13232 0.00117 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000116 0.000015 0.004035 0.000854 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.684899e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 10 11 11 12 13 13 14 14 15 15 16 16 17 18 18 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 28 29 30 30 31 31 32 10 6 8 10 9 14 34 8 12 9 17 7 13 9 16 15 11 12 20 21 18 33 17 22 23 24 19 35 25 19 36 37 26 38 27 39 28 40 30 41 31 42 29 43 27 44 45 29 46 47 32 48 32 49 50 1.264 1.4536 1.4181 1.4469 1.4093 1.3994 1.0182 1.3248 1.4012 1.3508 1.4085 1.4258 1.4099 1.4718 1.4231 1.4936 1.4713 1.4294 1.4188 1.4231 1.4095 1.0935 1.4389 1.4101 1.4193 1.4197 1.4082 1.0961 1.4143 1.4138 1.0947 1.0951 1.4046 1.0948 1.4044 1.0942 1.4114 1.095 1.4116 1.094 1.41 1.0943 1.4092 1.094 1.4244 1.0951 1.0958 1.4274 1.0956 1.0953 1.4143 1.0955 1.4153 1.0956 1.0959 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 6 6 8 9 9 14 8 9 2 2 7 6 6 9 2 2 4 3 3 5 1 1 2 10 10 12 4 4 11 6 6 18 3 3 17 8 8 23 7 7 19 5 5 14 13 13 19 16 16 18 11 11 26 12 12 27 14 14 28 15 15 30 15 15 31 17 17 29 20 20 27 21 21 26 22 22 29 25 25 28 23 23 32 24 24 32 30 30 31 2 2 2 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 8 10 10 14 34 34 12 17 7 13 13 9 16 16 4 15 15 5 7 7 2 11 11 12 20 20 11 21 21 18 33 33 17 22 22 23 24 24 19 35 35 14 25 25 19 36 36 18 37 37 26 38 38 27 39 39 28 40 40 30 41 41 31 42 42 29 43 43 27 44 44 26 45 45 29 46 46 28 47 47 32 48 48 32 49 49 31 50 50 121.963 115.8125 121.5147 107.8431 125.5199 126.3154 119.0209 105.5077 121.1614 118.2564 120.5484 122.5521 117.9029 119.5398 123.1848 119.7388 117.0713 111.6239 121.6944 126.6531 120.748 124.832 114.4129 119.8134 119.8747 120.2874 121.8811 118.8627 119.2408 120.6643 118.6818 120.6529 104.6953 132.8906 122.4131 122.8662 117.8499 119.1784 121.4659 119.4172 119.0335 110.3285 129.6449 120.0263 119.5592 119.986 120.4533 119.8099 119.8832 120.2897 119.9292 118.2281 121.8405 120.0102 118.0617 121.9271 116.6351 122.3455 121.0191 120.2729 120.218 119.4927 120.4449 118.4873 121.0668 117.8554 120.1818 121.9627 119.9636 120.1443 119.892 120.5679 119.7773 119.6543 121.6407 119.2364 119.1229 121.4285 119.5578 119.0137 120.2931 119.5968 120.1089 120.1648 119.7061 120.128 119.6339 120.1482 120.2152 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 8 8 10 10 6 6 10 10 6 6 8 8 14 14 34 34 9 9 34 34 12 12 8 8 17 17 9 9 2 2 13 13 2 2 7 7 6 6 16 16 6 6 9 9 2 2 4 4 1 1 2 2 10 10 20 20 10 10 12 12 4 4 11 11 6 6 33 33 3 3 22 22 3 3 17 17 8 8 24 24 8 8 23 23 7 7 35 35 5 5 14 14 13 13 36 36 11 11 38 38 12 12 39 39 14 14 40 40 15 15 41 41 15 15 42 42 17 17 43 43 20 20 44 44 22 22 46 46 23 23 48 48 24 24 49 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 28 30 30 30 30 31 31 31 6 6 6 6 8 8 8 8 10 10 10 10 9 9 9 9 14 14 14 14 8 8 12 12 9 9 17 17 7 7 7 7 13 13 13 13 9 9 9 9 16 16 16 16 15 15 15 15 11 11 11 11 12 12 12 12 20 20 20 20 21 21 21 21 18 18 18 18 17 17 17 17 22 22 22 22 23 23 23 23 24 24 24 24 19 19 19 19 25 25 25 25 19 19 19 19 26 26 26 26 27 27 27 27 28 28 28 28 30 30 30 30 31 31 31 31 29 29 29 29 27 27 27 27 29 29 29 29 32 32 32 32 32 32 32 7 13 7 13 4 15 4 15 1 11 1 11 5 7 5 7 17 22 17 22 2 15 11 21 3 7 14 25 9 16 9 16 18 33 18 33 3 5 3 5 19 35 19 35 23 24 23 24 12 20 12 20 4 21 4 21 26 38 26 38 27 39 27 39 19 36 19 36 5 25 5 25 28 40 28 40 30 41 30 41 31 42 31 42 18 37 18 37 29 43 29 43 16 37 16 37 27 44 27 44 26 45 26 45 29 46 29 46 32 48 32 48 32 49 32 49 28 47 28 47 21 45 21 45 25 47 25 47 31 50 31 50 30 50 30 -61.2545 120.8494 109.2244 -68.6717 166.0987 -14.7412 -3.8419 175.3182 11.6547 -167.4224 -177.8201 3.1029 0.3912 178.5658 174.2039 -7.6216 -0.389 179.2461 -174.1389 5.4963 0.6291 -178.5519 3.0568 -178.3824 -0.2081 -178.272 -0.0469 -179.8216 -1.2246 179.613 176.6235 -2.5388 -179.9474 0.4274 2.1431 -177.4821 153.145 -28.9704 -27.7058 150.1788 1.1587 177.8047 -178.0298 -1.3838 -44.2068 139.5624 135.0038 -41.227 -178.6346 -0.4322 0.399 178.6015 -3.5291 177.9153 178.2759 -0.2796 -177.9411 1.5275 0.2528 179.7213 -178.5547 1.0772 0.0448 179.6767 -0.285 -179.8327 179.3327 -0.215 0.2761 -179.9243 -179.4073 0.3924 -179.8778 0.3141 -0.2958 179.8961 -176.6767 1.8409 -0.4937 178.0239 177.5348 -2.1052 1.1607 -178.4794 0.6464 179.1395 -176.0122 2.4809 179.5102 -0.3878 -0.2458 179.8562 -1.0988 -179.5857 178.4468 -0.0401 0.009 179.9446 -179.4398 0.4957 0.2166 179.9573 -179.4006 0.34 0.074 -179.8683 179.8848 -0.0575 -0.487 179.111 -179.0153 0.5827 -0.8478 179.544 178.7828 -0.8254 0.0321 -179.9652 179.9281 -0.0692 -0.2455 -179.9865 179.8188 0.0778 0.0557 -179.947 179.998 -0.0047 0.8071 -179.7921 -178.7888 0.612 -0.1413 -179.5417 179.4653 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 396.3150999999997 AuxInfo=1/0/N:32,30,31,26,19,27,28,29,18,23,24,20,16,21,22,25,13,15,11,7,12,14,17,6,9,8,10,3,5,4,2,1/E:(2,3)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,29.2,30.2,32.1/rA:50O1NNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s2;s6;s2s4;s3s5s7;s1s2;s10;s4s11;s6;s3;s8;s7;s5s14;s13;s16s18;s11;s12;s14;s15;s15;s17;s20;s21s26;s22;s25s28;s23;s24;s30s31;s13;s3;s16;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.356124 0.000000 5.017233 4.165786 0.000000 4.083408 2.389385 5.378980 0.000000 3.219208 2.808143 2.222537 3.923918 0.000000 2.805668 1.440186 3.675439 3.696343 3.004513 0.000000 3.424014 2.464668 2.457914 4.497955 2.458097 1.390317 0.000000 3.610519 1.411914 4.587577 1.298369 3.410956 2.496909 3.363471 0.000000 3.688038 2.891741 1.365583 4.407042 1.312443 2.476159 1.446012 3.549944 0.000000 1.228863 1.410780 4.776259 2.856372 2.912512 2.429915 3.258471 2.453822 3.440214 0.000000 2.326406 2.442996 5.638353 2.445440 3.563595 3.757604 4.540213 2.771324 4.418385 1.478258 0.000000 3.573447 2.758227 5.846620 1.398170 3.969552 4.193386 4.985118 2.323731 4.772174 2.474092 1.395002 0.000000 3.478879 2.430817 4.836325 4.534449 4.374997 1.390838 2.415805 3.325925 3.749161 3.285526 4.614226 5.072516 0.000000 5.440675 4.791492 1.371328 5.575315 2.278968 4.649450 3.592201 5.073624 2.209669 5.167761 5.731515 5.868282 5.933836 0.000000 4.862069 2.510963 4.794362 2.360429 4.281055 2.939236 3.658734 1.482837 4.027920 3.806411 4.248888 3.662097 3.457396 5.460212 0.000000 4.456218 3.736205 2.904085 5.815323 3.634299 2.408498 1.394929 4.614564 2.444011 4.504604 5.865105 6.356642 2.789589 4.217971 4.637019 0.000000 4.472453 4.086517 2.183436 4.725827 1.375941 4.295081 3.547033 4.420068 2.132395 4.173762 4.541323 4.758756 5.666795 1.392206 5.153528 4.519304 0.000000 4.498389 3.713859 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4.375274 0.000000 5.492981 4.242920 2.247247 4.270459 1.408525 4.428485 3.637501 4.024946 2.196815 4.794647 4.996761 4.712622 5.809729 1.438852 4.299847 4.634985 0.000000 4.078503 3.761555 5.198251 6.056786 5.249040 2.449866 2.853927 4.802327 4.324742 4.411324 5.855761 6.513577 1.409529 6.476367 4.861772 2.441578 6.470865 0.000000 4.821147 4.279078 4.367707 6.468095 4.944165 2.826129 2.469877 5.184381 3.804315 5.068377 6.481146 7.032929 2.439631 5.716380 5.054604 1.408193 5.973432 1.413804 0.000000 2.906317 3.767782 7.138621 3.762204 4.954326 4.944485 5.827160 4.217828 5.831227 2.501397 1.418776 2.470194 5.537946 7.233026 5.709733 7.065985 5.950865 6.826324 7.504799 0.000000 4.882686 4.203605 6.946038 2.431818 4.896446 5.633298 6.323214 3.638597 5.914563 3.807470 2.460866 1.423098 6.568901 6.738995 4.835302 7.736696 5.472444 7.933040 8.444728 2.840190 0.000000 7.764213 6.330065 2.575424 6.335959 3.675622 6.173677 5.024325 5.977143 3.664467 7.125144 7.439918 7.031809 7.448084 1.410133 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6.464733 7.205745 4.797593 6.843726 4.294722 2.823938 2.448827 7.294029 7.696661 6.110859 8.589395 6.338612 8.656899 9.235509 2.449600 1.404398 8.676492 7.220718 6.476458 6.073909 1.424404 0.000000 8.298351 6.970283 3.768511 6.602443 4.205343 7.055671 6.042831 6.517122 4.594279 7.594562 7.655987 7.144915 8.401560 2.401056 6.410331 6.693058 2.814530 8.867479 8.100554 8.523796 7.591531 1.411412 7.465494 5.596139 2.474099 8.890651 8.451416 0.000000 7.652184 6.493826 4.158858 5.895762 3.776318 6.830635 6.029577 6.035469 4.564687 6.905470 6.749426 6.221656 8.221444 2.792774 6.220996 6.912219 2.418399 8.874765 8.292682 7.481444 6.506698 2.478604 7.439845 5.504165 1.409185 7.711561 7.249834 1.427444 0.000000 6.666488 4.480121 5.051808 4.766131 5.515719 4.263215 4.406263 3.842705 4.794963 5.887742 6.557257 6.064858 4.644110 5.909936 2.455055 4.851665 6.143438 5.083713 5.169354 7.959807 7.155270 6.804608 1.411626 2.823186 7.230048 8.800234 8.442637 7.775080 7.962752 0.000000 7.250736 4.902166 4.406023 4.251940 4.826355 5.076331 4.870708 3.801149 4.485800 6.230212 6.507806 5.637135 6.003991 4.700918 2.456032 5.633823 4.936719 6.640363 6.465659 7.893543 6.436757 5.288035 2.826294 1.410000 5.716448 8.466109 7.819070 5.995704 6.187271 2.446033 0.000000 7.534913 5.225949 4.957019 5.031852 5.627065 5.138396 5.015697 4.332240 5.009183 6.637234 7.127769 6.417694 5.774609 5.566690 2.840594 5.516789 5.936095 6.223109 6.093457 8.542003 7.350884 6.217885 2.450969 2.448832 6.888438 9.245426 8.712779 7.109438 7.408291 1.414346 1.415323 0.000000 2.793636 2.642509 5.905099 4.776304 5.154794 2.159568 3.443084 3.736395 4.696650 2.989128 4.296720 5.018844 1.093533 6.944407 4.230925 3.902583 6.526923 2.180430 3.436665 5.212368 6.376379 8.329524 3.839585 5.623729 7.643673 6.513565 7.010230 9.201429 8.904718 5.017830 6.481953 6.232493 0.000000 6.394101 4.885569 1.018171 5.822701 3.252316 4.145195 2.809568 4.892853 2.165703 5.960145 6.800636 6.692752 5.130475 2.163922 4.363530 2.815440 3.238263 5.132640 4.129030 7.989458 7.814479 2.971049 4.688258 4.259089 4.538336 8.932915 8.849877 4.321452 4.947048 4.893144 4.471410 4.785865 6.141197 0.000000 5.569155 4.682215 2.664290 6.448157 3.976801 3.437168 2.181515 5.283928 2.706905 5.568955 6.774331 7.103397 3.904303 3.981132 5.030458 1.096134 4.587367 3.428487 2.163970 7.845136 8.412521 4.995136 4.963169 5.529705 5.966982 9.029974 9.277787 6.260335 6.666455 5.395415 5.908867 5.847834 4.997285 2.279733 0.000000 4.671480 4.631437 6.270079 6.910323 6.321612 3.439388 3.948490 5.685698 5.419049 5.145208 6.580824 7.311789 2.174296 7.562879 5.741444 3.436669 7.560068 1.094718 2.183146 7.456188 8.715594 8.843490 5.004551 6.981515 8.864117 8.819935 9.377534 9.956263 9.966024 5.726308 7.508908 6.959926 2.514192 6.148997 4.334590 0.000000 5.798243 5.374146 5.015813 7.546982 5.868409 3.921196 3.457099 6.256534 4.672694 6.131361 7.555387 8.125804 3.435058 6.378929 6.031950 2.172299 6.792400 2.181708 1.095091 8.541367 9.535793 7.454625 5.450762 6.914695 8.179216 9.874239 10.316395 8.714781 9.029447 5.861631 7.232685 6.752660 4.348055 4.609093 2.486139 2.520981 0.000000 2.578704 4.113517 7.474964 4.634249 5.365237 5.061353 5.962352 4.859435 6.128941 2.687680 2.163544 3.449312 5.460283 7.673867 6.335895 7.066471 6.444002 6.646568 7.372627 1.094818 3.934634 8.926422 7.074577 7.240501 6.696007 2.189576 3.455271 9.076714 8.078530 8.479422 8.617116 9.170740 5.096613 8.288558 7.859865 7.183539 8.353072 0.000000 5.824353 4.806274 7.157171 2.627335 5.281077 6.210078 6.805236 3.947557 6.278084 4.672228 3.441707 2.165029 7.206728 6.843910 4.883892 8.223149 5.656517 8.552060 8.998924 3.934046 1.094152 7.694272 6.092629 4.899914 5.413307 3.460403 2.189694 7.483650 6.427723 7.098979 6.112177 7.115859 7.060437 7.997768 8.845859 9.363996 10.084517 5.028256 0.000000 8.527007 7.035429 2.950122 7.168992 4.536620 6.710430 5.464787 6.697435 4.254256 7.933389 8.358113 7.961468 7.894437 2.199967 6.226807 5.703316 3.498063 8.051965 7.056330 9.411863 8.706436 1.095026 6.928207 5.494725 3.997637 10.035544 9.705906 2.187251 3.472960 6.968707 5.535494 6.311263 8.835657 2.971936 5.041747 9.091096 7.472740 9.864802 8.655151 0.000000 4.790277 2.906803 5.145315 3.922097 4.937654 2.720024 3.497563 2.797844 4.331549 4.164681 5.031181 4.914874 2.793489 6.123476 2.185027 4.123374 5.987634 3.569575 4.159211 6.351975 6.181081 7.322500 1.094002 3.443658 7.116432 7.357141 7.279952 8.243044 8.154834 2.170277 3.920081 3.437821 2.924441 5.220480 5.018457 4.163675 5.046279 6.716595 6.428045 7.698987 0.000000 6.090818 3.910525 3.960315 2.633185 3.411024 4.555901 4.453454 2.663937 3.692924 4.944280 4.883139 3.870017 5.776622 3.843271 2.166751 5.618896 3.474788 6.712639 6.638463 6.171166 4.530210 4.601332 3.432100 1.094285 3.973231 6.590555 5.879873 4.952661 4.679089 3.917174 2.185861 3.447216 6.184077 4.510943 5.962924 7.689291 7.574763 6.990970 4.225208 5.257188 4.338404 0.000000 5.970657 5.132505 4.426122 4.435874 2.866420 5.795596 5.388894 4.800530 4.116569 5.198760 4.799953 4.377074 7.161318 3.465316 5.476415 6.548697 2.180172 8.056878 7.790023 5.370756 4.590902 3.996669 6.806444 5.133386 1.094046 5.540017 5.171376 3.474710 2.194312 7.667146 6.226042 7.419428 7.649706 5.417292 6.625565 9.105520 8.683213 5.998357 4.729181 5.091667 7.332444 4.252533 0.000000 4.985751 5.881332 8.966411 5.336280 6.698311 7.103467 7.918950 6.109136 7.750429 4.670886 3.438955 3.935676 7.699343 8.828874 7.566993 9.175880 7.438925 8.980831 9.656188 2.171951 3.444695 9.890607 8.533744 8.166856 7.231986 1.095145 2.187031 9.703431 8.472371 9.872385 9.558479 10.338149 7.312667 9.883065 9.896882 9.571844 10.681462 2.532254 4.364357 10.929446 8.369291 7.661971 6.280899 0.000000 6.198751 6.132242 8.825966 4.597676 6.654724 7.538793 8.243599 5.765300 7.800532 5.390428 3.919692 3.441622 8.381628 8.470220 7.002565 9.637599 7.100601 9.748015 10.315474 3.438612 2.168313 9.347770 8.141606 7.238756 6.661988 2.184979 1.095773 8.986870 7.722079 9.307438 8.533310 9.489369 8.083866 9.753015 10.295714 10.466958 11.397023 4.360869 2.527329 10.393679 8.251329 6.565287 5.701580 2.512341 0.000000 9.391138 8.050225 4.710198 7.594873 5.300375 8.119460 7.071762 7.549663 5.641548 8.685180 8.710782 8.150426 9.453539 3.400383 7.366016 7.640917 3.909803 9.872529 9.046054 9.552440 8.513341 2.168624 8.392129 6.449379 3.453846 9.853647 9.359035 1.095598 2.181785 8.590481 6.698590 7.809868 10.269325 5.132977 7.126868 10.955656 9.600633 10.119398 8.331350 2.510873 9.213824 5.802740 4.366656 10.640891 9.824113 0.000000 8.379055 7.322110 5.252652 6.501297 4.703030 7.776727 7.052404 6.815236 5.599780 7.615494 7.285924 6.699951 9.173433 3.887752 7.077267 7.974705 3.415872 9.884474 9.345512 7.882272 6.766067 3.456666 8.352646 6.309889 2.169879 7.932512 7.393133 2.180367 1.095325 8.885858 6.996257 8.280832 9.802585 6.039259 7.743586 10.971689 10.096009 8.515551 6.615800 4.359720 9.076193 5.391937 2.528781 8.612260 7.721495 2.491907 0.000000 7.205828 5.182367 5.825601 5.702764 6.422363 4.791647 4.987865 4.727044 5.586630 6.552798 7.329584 6.945563 4.873985 6.799802 3.444495 5.189045 7.108580 5.100265 5.242760 8.704111 8.068047 7.684724 2.172677 3.918608 8.251024 9.604524 9.318066 8.729911 8.981513 1.095548 3.440693 2.180638 5.191979 5.535824 5.744504 5.563570 5.794778 9.147842 8.050290 7.757929 2.491318 5.012459 8.701902 10.656845 10.200521 9.527299 9.927547 0.000000 8.145791 5.820860 4.795112 4.929292 5.339889 6.035110 5.698645 4.667188 5.103034 7.092657 7.251400 6.274200 7.032983 4.831554 3.445821 6.435824 5.166539 7.641971 7.363180 8.596900 6.911779 5.133342 3.921852 2.172412 5.760037 9.056571 8.297244 5.705614 5.993857 3.440746 1.095567 2.181739 7.541466 4.850673 6.573497 8.534690 8.086696 9.373866 6.456213 5.311447 5.015620 2.517677 6.330762 10.137006 8.919464 6.264249 6.717780 4.349220 0.000000 8.592085 6.301848 5.672404 6.096752 6.588117 6.127965 5.918515 5.427964 5.906286 7.721197 8.222592 7.489557 6.682786 6.257860 3.936521 6.253552 6.783962 6.989916 6.775754 9.636021 8.377266 6.737055 3.443735 3.442302 7.710625 10.322721 9.752389 7.649819 8.090385 2.181373 2.182972 1.095927 7.157674 5.358737 6.476504 7.662840 7.312013 10.265254 8.079933 6.675923 4.341200 4.356051 8.309030 11.416448 10.497033 8.241611 8.946164 2.514358 2.516749 0.000000 0.1626259 0.1398117 0.1105757 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= 338 339 339 339 340 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 26106 NPrTT= 136186 LenC2= 22435 LenP2D= 69065. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 356 RedAO= T EigKep= 5.04D-04 NBF= 356 NBsUse= 356 1.00D-06 EigRej= -1.00D+00 NBFU= 356 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 340 340 340 341 342 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1331.63665504274 -1331.38933441984 0.247320622903 -1331.97356957953 -0.584235159691 -1332.09077465827 -0.117205078734 -1332.14155507188 -0.050780413615 -1332.15405089254 -0.012495820658 -1332.15533689939 -0.001286006847 -1332.15545296654 -0.000116067152 -1332.15548573991 -0.000032773374 -1332.15534346196 0.000142277955 -1332.15538418507 -0.000040723115 -1332.15536568423 0.000018500838 -1332.15538625884 -0.000020574610 -1332.15538713904 -0.000000880194 -1332.15538714457 -0.000000005530 -1332.15538714500 -0.000000000437 -1332.15538714520 -0.000000000192 -1332.15538714538 -0.000000000186 -1332.15538715 18 1.327666679654e+03 -9.199797264803e+03 3.490243532638e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 403130 IEndB= 403130 NGot= 939524096 MDV= 939264699 LenX= 939264699 LenY= 939137522 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.14831375e+00 -1.71448633e+00 5.42255350e-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 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008219670 -0.021655724 -0.049933448 -0.006797403 0.000350312 0.001038539 -0.012887497 -0.033314541 0.003748291 0.006892659 0.012828060 0.012050557 0.013532010 0.034335055 -0.002899141 -0.006532275 0.018992571 0.003738098 0.012811581 -0.010489712 0.003501711 -0.004892625 -0.002869248 -0.003882169 -0.027490022 0.007034478 -0.012100503 0.024713146 0.023366726 0.027595488 -0.010976956 -0.009771649 -0.008662346 -0.001650494 0.003138693 0.015562823 -0.007490680 0.005624873 -0.003813628 0.003801424 -0.027066135 0.009989804 0.012405419 -0.002791583 -0.016096418 -0.010610047 -0.010351136 -0.006248968 0.032632766 0.022029374 0.006469030 -0.010662692 0.002670858 -0.005391549 -0.004164858 -0.009475494 -0.003960227 0.006157938 0.003447374 -0.008799035 0.005855611 0.010009457 0.015716424 -0.000056113 -0.006798924 0.002716750 -0.009573878 0.008904813 -0.004773995 0.006326045 -0.011431400 0.005288310 0.006087795 0.006783210 0.000223516 0.007020598 0.002068109 -0.013346017 -0.000816817 0.003773324 0.014110454 -0.001422819 -0.017804815 0.005542592 0.006342505 0.016407695 -0.002806284 -0.010064622 0.005345973 -0.000117915 0.001930159 -0.009102705 0.006383982 -0.009944157 -0.005714741 0.006313327 0.000731712 0.005593921 0.001602830 -0.005129558 -0.002891951 -0.000239553 0.005586594 -0.003870235 0.000379514 -0.005166826 0.001411181 -0.002831512 -0.002803132 -0.004707155 -0.003103175 -0.003311811 -0.005165175 -0.005020330 -0.003895514 -0.002292557 0.004467349 -0.001739825 -0.007278333 0.001638460 0.000895005 0.005314133 -0.003201422 0.006510154 -0.000632842 -0.000642101 0.000378443 0.006084202 -0.002022408 0.004421498 0.003234727 -0.003438702 0.002990820 0.004244207 0.003966934 0.003133781 -0.004029060 0.002707176 0.004977902 0.001644638 0.001699628 -0.005742987 0.002963770 -0.000165943 0.001095680 -0.005320548 0.003766159 -0.005187968 -0.002776071 0.003279047 0.049933448 0.010674255 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1332.18774742277 -1332.18796648522 -0.000219062455 -1332.18797778229 -0.000011297071 -1332.18797520846 0.000002573836 -1332.18795820089 0.000017007567 -1332.18798301326 -0.000024812367 -1332.18797954358 0.000003469679 -1332.18798335528 -0.000003811698 -1332.18798348368 -0.000000128402 -1332.18798348544 -0.000000001764 -1332.18798348612 -0.000000000678 -1332.18798348625 -0.000000000125 -1332.18798348611 0.000000000140 -1332.18798349 13 1.325575908011e+03 -9.181059516702e+03 3.482128840741e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 403130 IEndB= 403130 NGot= 939524096 MDV= 939264699 LenX= 939264699 LenY= 939137522 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.734566 -14.060197 -14.059811 -13.993915 -13.992896 -10.004247 -9.988867 -9.980926 -9.964651 -9.952070 -9.944480 -9.943805 -9.931783 -9.927404 -9.924913 -9.923995 -9.922235 -9.920741 -9.918114 -9.917715 -9.913965 -9.913926 -9.913578 -9.912575 -9.911717 -9.910789 -9.909501 -9.908894 -9.908385 -9.907440 -9.906517 -9.906029 -0.955800 -0.942863 -0.902353 -0.842706 -0.812888 -0.792550 -0.785843 -0.772465 -0.771095 -0.717753 -0.709043 -0.701770 -0.682902 -0.680530 -0.678887 -0.668763 -0.664956 -0.606966 -0.605330 -0.588682 -0.576882 -0.566114 -0.556315 -0.544614 -0.543758 -0.540544 -0.533243 -0.506511 -0.498298 -0.490016 -0.479642 -0.466295 -0.453649 -0.445860 -0.432077 -0.425027 -0.420492 -0.415337 -0.407866 -0.404404 -0.401635 -0.400415 -0.395218 -0.392386 -0.387532 -0.384846 -0.380951 -0.378979 -0.377078 -0.356600 -0.348125 -0.340130 -0.336536 -0.331406 -0.326923 -0.325839 -0.322929 -0.318567 -0.314910 -0.313405 -0.311723 -0.306782 -0.303688 -0.278595 -0.261332 -0.254221 -0.245909 -0.233607 -0.229842 -0.228674 -0.221169 -0.213809 -0.209416 -0.207092 -0.201574 -0.195358 -0.084708 -0.080698 -0.070826 -0.054471 -0.040155 -0.035495 -0.032286 -0.020571 -0.003817 0.013235 0.026584 0.043041 0.079319 0.082238 0.090278 0.095259 0.097094 0.107892 0.108831 0.114929 0.122536 0.123654 0.126345 0.127628 0.130082 0.132429 0.135754 0.136620 0.139093 0.142217 0.151152 0.154430 0.155501 0.159187 0.165811 0.169269 0.175555 0.184913 0.185554 0.191103 0.200023 0.204394 0.207551 0.210462 0.215062 0.221092 0.224416 0.232808 0.236702 0.243309 0.249068 0.250991 0.253414 0.258337 0.262012 0.264442 0.269522 0.272920 0.276490 0.278871 0.285380 0.290401 0.298261 0.299973 0.302865 0.308981 0.315303 0.318230 0.321659 0.323072 0.330616 0.333699 0.339652 0.341529 0.345693 0.347175 0.347843 0.352586 0.355114 0.358901 0.361939 0.364293 0.367678 0.369028 0.372570 0.374048 0.377275 0.378636 0.381510 0.386087 0.388501 0.391686 0.392503 0.397438 0.401779 0.404444 0.411032 0.413234 0.415714 0.420489 0.424310 0.426962 0.429232 0.432255 0.437989 0.441874 0.445529 0.451645 0.459378 0.462225 0.466112 0.473674 0.478022 0.483690 0.485420 0.496594 0.506649 0.515847 0.523931 0.532435 0.534657 0.543055 0.549193 0.554653 0.559145 0.578395 0.582227 0.591422 0.595272 0.602722 0.607106 0.609052 0.614934 0.618540 0.621029 0.624109 0.626092 0.629650 0.638272 0.640502 0.655204 0.662385 0.664296 0.674583 0.682396 0.688737 0.695578 0.701085 0.708992 0.721581 0.727651 0.737475 0.744829 0.759986 0.775288 0.781895 0.799023 0.818246 0.824904 0.846499 0.867004 0.874340 0.882538 0.899412 0.903020 0.913031 0.917963 0.926071 0.929906 0.934131 0.942022 0.951084 0.965785 0.975781 0.980574 0.988892 0.994838 1.005340 1.011722 1.026312 1.031029 1.037875 1.054268 1.060504 1.086378 1.092911 1.110695 1.121341 1.134571 1.136731 1.149211 1.158423 1.164193 1.182447 1.194974 1.205040 1.208510 1.215430 1.229197 1.235988 1.252001 1.278069 1.293195 1.294619 1.323622 1.359193 1.383998 1.454625 1.465609 1.488082 1.496882 1.513458 1.548442 1.558341 1.613283 1.742495 22.267494 22.324032 22.376873 22.402116 22.512073 22.519183 22.524281 22.540229 22.555053 22.571583 22.572242 22.577579 22.609223 22.615083 22.629417 22.641971 22.665631 22.671077 22.677554 22.681575 22.685379 22.703120 22.710968 22.768798 22.776493 22.779842 22.783092 31.500587 31.562156 31.592395 31.606876 41.581522 29.117009 22.044048 22.044045 22.045680 22.044192 15.955196 15.955209 15.953517 15.954684 15.953625 15.953509 15.952801 15.952707 15.954126 15.953257 15.955506 15.955462 15.953721 15.951516 15.955349 15.954488 15.955437 15.955885 15.955788 15.956558 15.955550 15.955362 15.954653 15.954139 15.954604 15.956520 15.954027 2.288396 1.801965 2.123919 1.924781 2.072531 1.592752 1.536083 1.544721 1.596553 1.603350 1.627736 1.673632 1.685766 1.612333 1.668354 1.718031 1.751627 1.670724 1.649027 1.607562 1.535393 1.533415 1.490719 1.603121 1.603423 1.583201 1.622226 1.364791 1.342140 1.401326 1.175402 1.473236 1.415898 1.444789 1.380961 1.365568 1.348917 1.433055 1.379436 1.212359 1.399528 1.288395 1.393840 1.300867 1.321357 1.356702 1.449243 1.281274 1.218688 1.969522 1.303962 1.432573 1.152397 1.311709 1.457420 1.360199 1.472555 1.373258 1.438790 1.410561 1.290043 1.220731 1.333375 1.405988 1.422469 1.183809 1.205068 1.339227 1.366612 1.283246 1.860698 1.838362 1.425937 2.319780 1.405322 1.667058 1.588937 1.540512 1.694583 1.474435 1.414120 1.488368 1.523886 1.585494 1.818654 1.835084 1.873352 1.402739 1.613356 1.612508 1.690452 1.344457 1.350319 1.461199 1.772264 1.264989 1.359434 1.359454 1.302316 1.262659 1.382834 1.203750 1.284918 1.220423 1.601860 1.310556 1.230429 1.915923 1.505877 1.571511 1.544861 1.500565 1.838804 1.509363 1.682693 1.606168 1.489518 1.475795 1.747565 1.317356 1.307063 1.304178 1.221840 1.562255 1.506609 1.485578 1.463213 1.471537 1.693000 1.323176 1.459034 1.405517 1.488688 1.266122 1.360613 1.453495 1.566655 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13251 0.85917 0.97304 0.86278 1.16385 1.18221 1.03252 0.40071 0.41362 0.21635 1.15922 0.83086 0.81697 0.79832 1.08573 1.01936 0.96943 0.34146 0.23685 0.08058 1.15914 0.83105 0.82607 0.75067 1.01692 1.01074 1.09243 0.21322 0.20543 0.35686 1.15969 0.83027 0.88014 0.76484 0.89659 0.90576 1.14543 0.06849 0.09261 0.28883 1.15980 0.83017 0.88335 0.80888 0.89920 1.10162 0.90800 -0.02088 0.27668 0.21393 1.17434 0.81383 0.75661 0.39309 0.86622 0.85576 0.85312 0.04505 -0.11648 0.06873 1.17430 0.81374 0.75235 0.45581 0.85886 0.91878 0.84234 0.01512 -0.25869 0.09065 1.17443 0.81391 0.77781 0.32678 0.85501 0.86132 0.82130 0.09970 0.09282 0.12970 1.17437 0.81382 0.76724 0.39298 0.90577 0.80003 0.85295 -0.01600 0.13902 0.12175 1.17451 0.81377 0.78895 0.23865 0.80790 0.81900 0.86537 0.16089 0.15467 0.06203 1.17428 0.81378 0.75060 0.46813 0.85694 0.86170 0.91288 0.10768 0.09208 -0.19661 1.17437 0.81382 0.76537 0.39004 0.83545 0.83719 0.91111 0.08122 0.08283 0.03018 1.17438 0.81397 0.75623 0.54238 0.84380 0.95217 0.82082 0.13491 0.17587 0.12094 1.17432 0.81395 0.76142 0.30446 0.81286 0.94086 0.84391 0.01565 -0.03473 0.09587 1.17433 0.81383 0.75394 0.44723 0.90658 0.82541 0.87838 -0.17714 0.09055 -0.01985 1.17436 0.81399 0.74904 0.57137 0.86433 0.92657 0.82779 0.14707 0.17067 0.15317 1.17434 0.81391 0.76246 0.39692 0.91091 0.85746 0.83345 -0.03095 0.10016 0.15856 1.17441 0.81412 0.75539 0.54266 0.86599 0.91056 0.83010 0.18073 -0.02972 0.19651 1.17441 0.81412 0.75455 0.54574 0.85468 0.92783 0.82424 0.12548 0.05463 0.17449 1.17439 0.81399 0.75528 0.56227 0.82353 0.82367 0.96102 0.12178 0.12131 0.16870 1.17438 0.81400 0.75446 0.55023 0.83362 0.83249 0.94766 0.12894 0.13137 0.19726 1.17433 0.81414 0.74513 0.54216 0.89212 0.91016 0.82908 0.10520 0.17322 0.18600 1.17438 0.81393 0.75283 0.55694 0.90593 0.81548 0.89103 0.05344 0.20766 0.17876 1.17440 0.81395 0.75615 0.56381 0.94836 0.80125 0.85566 0.19005 0.14641 0.09637 1.17438 0.81405 0.75191 0.56304 0.88164 0.92668 0.80676 0.11440 0.15715 0.16117 1.17440 0.81414 0.75364 0.54237 0.84546 0.84878 0.91283 0.17556 0.18474 -0.00387 1.17444 0.81412 0.75828 0.52708 0.83966 0.83905 0.91867 0.18174 0.16989 -0.01425 1.17442 0.81416 0.75517 0.52788 0.87845 0.90409 0.81595 0.05284 0.07987 0.21097 1.17440 0.81417 0.75337 0.52639 0.90241 0.88542 0.81794 0.17240 -0.00831 0.19522 1.17441 0.81413 0.75388 0.52694 0.93144 0.80964 0.86642 0.16309 0.15837 0.04757 1.17441 0.81412 0.75395 0.53152 0.90727 0.81636 0.88368 -0.02268 0.20423 0.18496 1.17443 0.81415 0.75612 0.53719 0.91351 0.81350 0.87149 0.03715 0.20050 0.11837 0.51292 0.21812 0.48999 0.19375 0.51726 0.25534 0.51483 0.24849 0.51536 0.25240 0.51020 0.21887 0.51242 0.22728 0.51430 0.25123 0.51693 0.23137 0.51125 0.22081 0.51213 0.23223 0.51547 0.25291 0.51559 0.25351 0.51565 0.25947 0.51552 0.25731 0.51601 0.25530 0.51566 0.25340 0.51581 0.25472 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 O N N N N C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.236767 -0.338798 -0.462523 -0.032642 -0.060754 0.289729 0.336743 0.047210 0.048072 0.114249 0.158531 0.078427 -0.335462 0.271431 0.306750 -0.398350 0.022790 -0.240755 -0.250164 -0.325949 -0.364414 -0.371529 -0.350379 -0.346418 -0.351181 -0.248049 -0.208676 -0.213783 -0.233425 -0.245886 -0.247808 -0.236410 0.268967 0.316253 0.227403 0.236685 0.232240 0.270930 0.260301 0.234468 0.251692 0.267939 0.255642 0.231620 0.230901 0.224883 0.227169 0.228691 0.230931 0.229475 0.00000 -8.85990321e-01 -1.65724793e+00 7.31193782e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2520 -4.2123 1.8585 5.1253 -161.9454 -158.2190 -186.0321 13.5616 11.9972 -1.8244 6.7867 10.5132 -17.3000 13.5616 11.9972 -1.8244 -7.6057 -57.4771 36.6448 42.8224 13.9312 -2.0442 -14.7044 -45.1147 6.5286 -11.0691 -5006.2811 -5981.9851 -3804.3292 -214.6003 -197.0827 -18.6803 419.9885 -308.2477 516.4161 -1772.0689 -1308.7360 -1614.3513 66.1324 -41.9239 -0.8356 0 -1332.1879835 6.591E-9 3.277E-5 5.0457778,7.8163207,-12.8620985,10.0827431,8.9196219,-1.3563848 C01 [X(C27H18N4O1)] -0.8859903 -1.6572479 0.7311938 @ 0.000010984 -0.000001204 0.000117523 -0.000033765 -0.000049430 0.000107143 0.000019735 -0.000087683 -0.000140619 0.000014066 0.000036764 0.000056560 -0.000031644 -0.000009806 -0.000032703 0.000034289 0.000001436 0.000016990 -0.000038981 0.000018359 -0.000047179 -0.000003239 -0.000058907 -0.000114865 0.000018848 0.000063591 0.000050157 0.000020933 0.000042456 -0.000202056 0.000018702 0.000015069 0.000062235 0.000003784 0.000008474 -0.000042213 -0.000006579 0.000011914 -0.000007954 -0.000013056 0.000012462 0.000071233 -0.000005077 0.000017056 0.000013114 0.000031693 -0.000007376 0.000005783 0.000018616 0.000015495 0.000012122 -0.000007263 0.000012976 -0.000005071 -0.000013990 -0.000001893 -0.000005928 -0.000020798 -0.000024151 -0.000018262 0.000001594 -0.000006988 0.000021100 0.000016344 -0.000016911 -0.000015524 -0.000008580 0.000008859 0.000008147 0.000002598 -0.000010514 0.000010499 -0.000004643 -0.000003198 -0.000006171 0.000010299 0.000006347 -0.000008234 0.000007943 -0.000001699 0.000016068 -0.000006397 -0.000008182 -0.000001827 0.000001092 -0.000002564 -0.000003556 -0.000000326 0.000003473 -0.000010882 0.000013710 -0.000003537 0.000008502 -0.000002004 0.000000854 0.000006044 -0.000007399 0.000004082 0.000000443 -0.000038426 0.000015308 0.000054317 0.000004274 -0.000001094 0.000011370 -0.000003710 0.000010117 -0.000003239 -0.000004380 0.000003113 -0.000001080 0.000009453 0.000008263 0.000001564 0.000005660 -0.000003938 0.000001481 -0.000007389 -0.000006459 -0.000002431 -0.000001759 0.000003565 0.000004846 -0.000007549 0.000003206 0.000008700 0.000003034 -0.000002165 0.000000130 0.000008617 0.000002365 0.000001012 0.000008071 0.000000803 0.000000366 -0.000002547 -0.000009846 -0.000002220 0.000002422 -0.000002224 -0.000001720 -0.000006455 -0.000002369 0.000006203 0.000000117 -0.000004442 0.000000395 -0.000010922 0.000000176 -0.000000313 396.3150999999997 AuxInfo=1/0/N:32,30,31,26,19,27,28,29,18,23,24,20,16,21,22,25,13,15,11,7,12,14,17,6,9,8,10,3,5,4,2,1/E:(2,3)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,29.2,30.2,32.1/rA:50O1NNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s2;s6;s2s4;s3s5s7;s1s2;s10;s4s11;s6;s3;s8;s7;s5s14;s13;s16s18;s11;s12;s14;s15;s15;s17;s20;s21s26;s22;s25s28;s23;s24;s30s31;s13;s3;s16;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000063578 EM64L-G09RevD.01 2-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C27H18N4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 396.3150999999997 0 1 AuxInfo=1/0/N:32,30,31,26,19,27,28,29,18,23,24,20,16,21,22,25,13,15,11,7,12,14,17,6,9,8,10,3,5,4,2,1/E:(2,3)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,29.2,30.2,32.1/rA:50O1NNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s2;s6;s2s4;s3s5s7;s1s2;s10;s4s11;s6;s3;s8;s7;s5s14;s13;s16s18;s11;s12;s14;s15;s15;s17;s20;s21s26;s22;s25s28;s23;s24;s30s31;s13;s3;s16;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28485.inp" -scrdir="/scratch/" chk=000063578-Freq.chk nprocshared=4 mem=3GB #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 000063578 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 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000269 0.000054 0.076843 0.024485 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.655012e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3041.1668110140 356 840 356 108 108 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 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 396.3150999999997 AuxInfo=1/0/N:32,30,31,26,19,27,28,29,18,23,24,20,16,21,22,25,13,15,11,7,12,14,17,6,9,8,10,3,5,4,2,1/E:(2,3)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,29.2,30.2,32.1/rA:50O1NNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s2;s6;s2s4;s3s5s7;s1s2;s10;s4s11;s6;s3;s8;s7;s5s14;s13;s16s18;s11;s12;s14;s15;s15;s17;s20;s21s26;s22;s25s28;s23;s24;s30s31;s13;s3;s16;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.358220 0.000000 5.769479 4.301290 0.000000 4.165799 2.413009 5.102664 0.000000 4.136922 2.914968 2.283413 3.479283 0.000000 2.745785 1.453572 3.785638 3.726696 3.100690 0.000000 3.747093 2.508144 2.516353 4.364923 2.522804 1.425841 0.000000 3.646902 1.418090 4.290723 1.324793 2.992699 2.511221 3.190609 0.000000 4.370854 2.970042 1.409336 4.094510 1.350797 2.541174 1.471806 3.203307 0.000000 1.263984 1.446893 5.267020 2.903263 3.469398 2.457219 3.491713 2.499906 3.868850 0.000000 2.426233 2.453112 5.991087 2.474357 3.906127 3.762169 4.663245 2.800142 4.678980 1.471256 0.000000 3.690539 2.781042 5.872066 1.401217 3.867218 4.215444 4.972427 2.349382 4.727242 2.509796 1.429437 0.000000 2.962664 2.457908 4.956173 4.765347 4.480433 1.409944 2.462632 3.573402 3.825135 3.103339 4.512916 5.155842 0.000000 6.379494 4.958942 1.399378 5.217468 2.337171 4.785267 3.673866 4.732808 2.270043 5.760153 6.182672 5.892678 6.079143 0.000000 4.874616 2.518562 4.007835 2.405609 3.526090 2.947077 3.279763 1.493604 3.302305 3.858902 4.292626 3.705906 3.897933 4.583874 0.000000 4.673494 3.787537 2.971973 5.748398 3.730238 2.440761 1.423085 4.521440 2.501335 4.689183 5.973805 6.372589 2.809303 4.312718 4.375274 0.000000 5.492981 4.242920 2.247247 4.270459 1.408525 4.428485 3.637501 4.024946 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6.799802 3.444494 5.189045 7.108580 5.100265 5.242760 8.704111 8.068047 7.684723 2.172678 3.918608 8.251025 9.604524 9.318066 8.729910 8.981513 1.095548 3.440692 2.180637 5.191979 5.535824 5.744504 5.563570 5.794778 9.147842 8.050290 7.757929 2.491318 5.012459 8.701902 10.656845 10.200521 9.527298 9.927547 0.000000 8.145791 5.820860 4.795112 4.929291 5.339889 6.035109 5.698644 4.667188 5.103034 7.092656 7.251399 6.274199 7.032983 4.831554 3.445820 6.435824 5.166540 7.641970 7.363179 8.596899 6.911778 5.133342 3.921851 2.172411 5.760038 9.056571 8.297244 5.705614 5.993857 3.440745 1.095567 2.181739 7.541465 4.850672 6.573497 8.534690 8.086696 9.373865 6.456213 5.311448 5.015620 2.517676 6.330762 10.137005 8.919464 6.264249 6.717781 4.349219 0.000000 8.592085 6.301848 5.672404 6.096752 6.588117 6.127965 5.918515 5.427964 5.906286 7.721197 8.222592 7.489557 6.682787 6.257860 3.936520 6.253552 6.783962 6.989916 6.775754 9.636021 8.377266 6.737055 3.443736 3.442302 7.710625 10.322721 9.752388 7.649819 8.090385 2.181373 2.182971 1.095927 7.157674 5.358737 6.476504 7.662840 7.312013 10.265254 8.079933 6.675923 4.341200 4.356051 8.309030 11.416448 10.497033 8.241610 8.946164 2.514358 2.516748 0.000000 C27H18N4O 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 0 396.3150999999997 AuxInfo=1/0/N:32,30,31,26,19,27,28,29,18,23,24,20,16,21,22,25,13,15,11,7,12,14,17,6,9,8,10,3,5,4,2,1/E:(2,3)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,29.2,30.2,32.1/rA:50O1NNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s2;s6;s2s4;s3s5s7;s1s2;s10;s4s11;s6;s3;s8;s7;s5s14;s13;s16s18;s11;s12;s14;s15;s15;s17;s20;s21s26;s22;s25s28;s23;s24;s30s31;s13;s3;s16;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1626259 0.1398117 0.1105757 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= 26106 NPrTT= 136186 LenC2= 22435 LenP2D= 69065. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 356 RedAO= T EigKep= 5.04D-04 NBF= 356 NBsUse= 356 1.00D-06 EigRej= -1.00D+00 NBFU= 356 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 340 342 342 342 342 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1331.70161010878 -1331.36998677742 0.331623331358 -1332.02258599887 -0.652599221452 -1332.12521207157 -0.102626072702 -1332.16885294749 -0.043640875917 -1332.18584845394 -0.016995506452 -1332.18762091446 -0.001772460522 -1332.18773699999 -0.000116085523 -1332.18778276420 -0.000045764215 -1332.18793662981 -0.000153865612 -1332.18796245397 -0.000025824158 -1332.18793792539 0.000024528581 -1332.18796740456 -0.000029479173 -1332.18796853140 -0.000001126838 -1332.18796854440 -0.000000013002 -1332.18796854521 -0.000000000802 -1332.18796854537 -0.000000000160 -1332.18796854530 0.000000000065 -1332.18796854544 -0.000000000137 -1332.18796855 19 1.325575898081e+03 -9.181059194118e+03 3.482128516477e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 403714 IEndB= 403714 NGot= 402653184 MDV= 402393203 LenX= 402393203 LenY= 402266026 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 402652324 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 153 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.68D-14 1.00D-09 XBig12= 1.13D+03 1.74D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.68D-14 1.00D-09 XBig12= 2.39D+02 2.37D+00. 150 vectors produced by pass 2 Test12= 2.68D-14 1.00D-09 XBig12= 1.18D+00 6.86D-02. 150 vectors produced by pass 3 Test12= 2.68D-14 1.00D-09 XBig12= 7.32D-04 1.78D-03. 130 vectors produced by pass 4 Test12= 2.68D-14 1.00D-09 XBig12= 2.33D-07 3.76D-05. 26 vectors produced by pass 5 Test12= 2.68D-14 1.00D-09 XBig12= 2.93D-11 3.77D-07. 3 vectors produced by pass 6 Test12= 2.68D-14 1.00D-09 XBig12= 6.55D-15 5.82D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 759 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 336.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 385.228 -34.021 399.285 30.298 40.250 224.713 763.545 -88.715 855.320 73.070 141.330 432.477 (Enter /mnt/data/applications/G09/g09/l716.exe) PT18073.300S Fri Jun 2 08:05:39 2017 -18.73457 -14.06021 -14.05981 -13.99392 -13.99290 -10.00426 -9.98887 -9.98092 -9.96466 -9.95207 -9.94448 -9.94382 -9.93179 -9.92742 -9.92490 -9.92400 -9.92224 -9.92075 -9.91812 -9.91772 -9.91396 -9.91391 -9.91358 -9.91257 -9.91172 -9.91078 -9.90950 -9.90889 -9.90838 -9.90744 -9.90652 -9.90603 -0.95580 -0.94286 -0.90236 -0.84271 -0.81289 -0.79255 -0.78584 -0.77246 -0.77109 -0.71776 -0.70904 -0.70177 -0.68291 -0.68053 -0.67889 -0.66877 -0.66496 -0.60697 -0.60533 -0.58868 -0.57688 -0.56612 -0.55631 -0.54461 -0.54376 -0.54054 -0.53325 -0.50651 -0.49829 -0.49002 -0.47964 -0.46630 -0.45365 -0.44586 -0.43208 -0.42503 -0.42049 -0.41534 -0.40787 -0.40440 -0.40164 -0.40042 -0.39522 -0.39239 -0.38754 -0.38485 -0.38095 -0.37898 -0.37708 -0.35661 -0.34813 -0.34014 -0.33653 -0.33141 -0.32692 -0.32584 -0.32293 -0.31857 -0.31491 -0.31341 -0.31172 -0.30679 -0.30369 -0.27859 -0.26134 -0.25422 -0.24591 -0.23360 -0.22984 -0.22868 -0.22117 -0.21381 -0.20942 -0.20710 -0.20157 -0.19536 -0.08471 -0.08071 -0.07083 -0.05448 -0.04015 -0.03550 -0.03229 -0.02057 -0.00383 0.01323 0.02659 0.04304 0.07931 0.08222 0.09027 0.09527 0.09709 0.10790 0.10883 0.11493 0.12252 0.12365 0.12633 0.12762 0.13007 0.13242 0.13576 0.13662 0.13907 0.14221 0.15114 0.15442 0.15550 0.15918 0.16582 0.16926 0.17555 0.18488 0.18552 0.19107 0.19998 0.20438 0.20755 0.21046 0.21505 0.22108 0.22439 0.23280 0.23667 0.24330 0.24905 0.25096 0.25339 0.25829 0.26200 0.26439 0.26952 0.27291 0.27645 0.27885 0.28537 0.29042 0.29825 0.29997 0.30283 0.30896 0.31530 0.31823 0.32167 0.32304 0.33063 0.33365 0.33965 0.34155 0.34569 0.34714 0.34785 0.35258 0.35511 0.35890 0.36191 0.36428 0.36768 0.36900 0.37254 0.37405 0.37726 0.37864 0.38149 0.38608 0.38851 0.39167 0.39247 0.39744 0.40177 0.40444 0.41102 0.41326 0.41572 0.42050 0.42434 0.42696 0.42922 0.43226 0.43800 0.44187 0.44556 0.45164 0.45939 0.46223 0.46611 0.47368 0.47802 0.48370 0.48539 0.49659 0.50666 0.51587 0.52394 0.53241 0.53465 0.54305 0.54921 0.55465 0.55913 0.57835 0.58225 0.59142 0.59524 0.60273 0.60713 0.60906 0.61492 0.61854 0.62104 0.62412 0.62611 0.62965 0.63827 0.64051 0.65522 0.66240 0.66433 0.67462 0.68240 0.68873 0.69558 0.70109 0.70896 0.72159 0.72765 0.73745 0.74474 0.75997 0.77528 0.78184 0.79901 0.81823 0.82489 0.84649 0.86699 0.87432 0.88250 0.89941 0.90301 0.91303 0.91797 0.92606 0.92990 0.93411 0.94203 0.95107 0.96579 0.97575 0.98054 0.98892 0.99485 1.00533 1.01172 1.02629 1.03099 1.03787 1.05424 1.06051 1.08637 1.09289 1.11067 1.12133 1.13454 1.13672 1.14918 1.15838 1.16417 1.18240 1.19496 1.20500 1.20850 1.21535 1.22918 1.23598 1.25198 1.27800 1.29317 1.29460 1.32358 1.35917 1.38396 1.45463 1.46560 1.48809 1.49687 1.51347 1.54841 1.55831 1.61321 1.74252 22.26749 22.32403 22.37688 22.40211 22.51207 22.51919 22.52428 22.54023 22.55506 22.57157 22.57224 22.57758 22.60923 22.61508 22.62941 22.64197 22.66563 22.67107 22.67756 22.68157 22.68538 22.70312 22.71096 22.76880 22.77648 22.77985 22.78309 31.50059 31.56215 31.59239 31.60687 41.58151 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 O N N N N C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.236675 -0.338356 -0.462685 -0.032521 -0.060732 0.289719 0.336604 0.046850 0.048152 0.113830 0.158665 0.078290 -0.335489 0.271592 0.307066 -0.398209 0.022895 -0.240689 -0.250131 -0.325985 -0.364500 -0.371582 -0.350547 -0.346646 -0.351268 -0.247991 -0.208658 -0.213822 -0.233434 -0.245760 -0.247789 -0.236528 0.269001 0.316243 0.227390 0.236679 0.232241 0.270951 0.260335 0.234458 0.251764 0.267994 0.255668 0.231579 0.230870 0.224907 0.227172 0.228641 0.230919 0.229525 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O N N N N C C C C C C C C C C C C C C C C C C C C C C C C C C C -0.236675 -0.338356 -0.146442 -0.032521 -0.060732 0.289719 0.336604 0.046850 0.048152 0.113830 0.158665 0.078290 -0.066488 0.271592 0.307066 -0.170819 0.022895 -0.004010 -0.017891 -0.055034 -0.104165 -0.137124 -0.098783 -0.078652 -0.095600 -0.016412 0.022212 0.011085 -0.006262 -0.017119 -0.016871 -0.007003 0.00000 1.95558306e+00 -2.43644683e-01 4.26921291e-01 3.85228084e+02 -3.40208993e+01 3.99284516e+02 3.02983373e+01 4.02504084e+01 2.24713020e+02 -4.9674 -0.0004 0.0005 0.0006 1.7895 4.0883 16.2921 27.6835 35.8208 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.2778 27.6506 35.8103 41.9024 43.3431 62.7642 72.7638 84.1498 98.3650 121.4842 145.9953 175.0628 188.0593 204.5456 241.3001 255.6492 261.8681 276.0743 296.2831 320.2636 333.4159 338.6646 363.9515 403.6877 416.6603 428.5161 445.3375 476.7141 495.7243 509.0291 512.1353 540.2192 546.8066 563.3344 565.5526 576.2869 577.4914 587.9453 614.0796 615.1265 642.3594 654.5671 665.4145 677.5605 690.8134 696.9565 700.4877 701.7602 748.8636 755.2805 767.5476 768.0217 775.9950 782.3367 794.1818 795.7122 819.3024 851.8108 858.3017 863.0954 876.4851 884.8871 895.0505 917.2491 928.5270 932.4365 939.1205 951.4735 977.9286 979.0088 979.5099 988.8309 989.8656 998.5890 1000.9416 1004.9042 1013.2537 1026.0582 1038.5806 1042.1145 1066.0254 1084.7061 1101.5582 1109.9928 1113.0130 1133.7908 1160.4262 1165.7014 1172.6710 1177.6544 1191.1859 1212.2219 1217.2686 1225.3786 1241.6544 1254.6733 1257.8118 1275.8597 1289.6440 1303.2889 1319.7784 1322.6184 1333.3343 1377.2478 1379.8297 1393.0110 1413.1235 1420.4191 1432.6735 1441.9808 1449.8892 1459.4302 1472.1891 1478.4872 1484.4323 1531.3072 1537.3699 1564.6501 1580.0796 1586.2379 1592.1571 1609.3935 1609.8347 1615.6825 1623.0573 1632.4643 3125.5474 3126.2360 3131.4717 3132.6966 3138.4732 3143.7662 3144.0030 3148.3922 3152.4680 3159.0197 3159.6615 3163.5537 3163.9330 3171.7607 3172.4122 3172.8242 3175.4564 3598.1946 6.0088 6.0671 4.6563 5.0128 4.8734 5.7265 4.8926 5.1185 5.4872 5.5738 5.4827 4.9916 5.3378 5.7616 6.0241 4.4821 5.9052 5.6667 7.3291 5.7178 5.2026 5.8801 6.0722 2.8334 4.3128 3.0681 4.0910 4.0305 4.5125 7.7780 4.5912 3.9212 6.7553 4.4213 5.3523 3.4449 4.1701 1.5461 6.4339 5.9204 5.8108 6.3487 6.4409 4.7606 5.4762 4.7202 1.7207 6.4812 3.1059 1.4311 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