Gaussian 09 GINC-KIMIK2032 CBGUSER 000041250 EM64L-G09RevD.01 9-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 256.2166999999999 0 1 AuxInfo=1/0/N:14,15,16,17,21,20,10,9,5,19,12,18,6,4,3,7,8,13,11,2,1/E:(1,2,3,4)(16,17)/CRV:5.3,6.3,10.3,12.3,18.3,19.3/rA:53NNCCCCCCCCC3CC3CCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3s4;s2;s1;s1;s6;s9;s2;s10;s11s12;s7;s7;s8;s8;s11;s13;s18;s19s20;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s10;s10;s12;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26768.inp" -scrdir="/scratch/" chk=000041250.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 000041250 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 3 7 8 4 6 11 5 22 23 5 24 25 26 27 9 28 29 14 15 30 16 17 31 10 32 33 12 34 35 13 18 13 36 37 19 38 39 40 41 42 43 44 45 46 47 48 49 20 50 21 51 21 52 53 1.4579 1.464 1.4641 1.4564 1.4635 1.398 1.5313 1.0878 1.0964 1.5276 1.0978 1.0966 1.0985 1.0897 1.5222 1.0982 1.0974 1.5261 1.5253 1.0933 1.526 1.5254 1.0946 1.5258 1.0968 1.0971 1.5252 1.0969 1.0973 1.4147 1.4108 1.513 1.0977 1.0963 1.4085 1.087 1.0922 1.1044 1.0947 1.0971 1.0961 1.1039 1.0885 1.0907 1.096 1.097 1.0951 1.396 1.0874 1.392 1.0878 1.3872 1.086 1.0857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 3 3 7 4 4 6 1 1 1 5 5 22 2 2 2 5 5 24 3 3 3 4 4 26 2 2 2 9 9 28 1 1 1 14 14 15 1 1 1 16 16 17 6 6 6 10 10 32 9 9 9 12 12 34 2 2 13 10 10 10 13 13 36 11 11 12 7 7 7 38 38 39 7 7 7 41 41 42 8 8 8 44 44 45 8 8 8 47 47 48 11 11 20 13 13 21 18 18 21 19 19 20 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 7 8 8 6 11 11 5 22 23 22 23 23 5 24 25 24 25 25 4 26 27 26 27 27 9 28 29 28 29 29 14 15 30 15 30 30 16 17 31 17 31 31 10 32 33 32 33 33 12 34 35 34 35 35 13 18 18 13 36 37 36 37 37 12 19 19 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 20 50 50 21 51 51 21 52 52 20 53 53 110.6317 110.6216 110.2769 117.5611 119.6145 116.4899 111.9416 117.0758 109.4126 108.3979 104.1627 104.8553 112.5431 109.4531 110.9192 107.3706 110.6272 105.6241 114.3955 108.6007 112.0323 107.7566 107.8268 105.8043 111.8928 110.8615 109.8001 110.9344 107.5885 105.5088 110.2819 109.4497 111.0471 111.0564 110.3629 104.5141 110.283 109.448 111.8416 111.0503 109.6975 104.3949 113.1624 108.4523 110.1827 108.1069 109.9281 106.7738 113.1322 110.1783 107.713 110.5796 108.2423 106.7304 121.2766 120.9999 117.7217 114.3418 107.5116 110.6464 109.2348 109.1861 105.5301 122.0454 119.8326 117.9806 119.687 115.5938 103.7788 113.9712 99.7559 99.4466 113.9687 109.3367 111.6402 105.9062 108.8315 106.7618 105.5305 120.3047 113.7619 100.0522 99.0993 114.0257 111.6118 109.7347 113.3437 106.7414 108.8317 106.2343 121.7879 121.0869 117.0926 121.0906 120.3613 118.5432 119.9246 119.9612 120.1132 119.6318 120.1435 120.2221 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 7 7 7 8 8 8 3 3 3 8 8 8 3 3 3 7 7 7 6 6 6 11 11 11 4 4 4 11 11 11 4 4 6 6 1 1 1 22 22 22 23 23 23 2 2 2 24 24 24 25 25 25 2 2 2 28 28 28 29 29 29 1 1 1 15 15 15 30 30 30 1 1 1 14 14 14 30 30 30 1 1 1 17 17 17 31 31 31 1 1 1 16 16 16 31 31 31 6 6 6 32 32 32 33 33 33 9 9 9 34 34 34 35 35 35 2 2 18 18 2 2 13 13 10 10 36 36 37 37 11 11 12 12 11 11 50 50 13 13 51 51 18 18 52 52 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 18 18 18 18 19 19 19 19 20 20 20 20 3 3 3 3 3 3 7 7 7 7 7 7 8 8 8 8 8 8 4 4 4 4 4 4 6 6 6 6 6 6 11 11 11 11 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 18 18 18 18 13 13 13 13 13 13 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 5 22 23 5 22 23 14 15 30 14 15 30 16 17 31 16 17 31 5 24 25 5 24 25 9 28 29 9 28 29 13 18 13 18 4 26 27 4 26 27 4 26 27 3 26 27 3 26 27 3 26 27 10 32 33 10 32 33 10 32 33 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 49 12 34 35 12 34 35 12 34 35 13 36 37 13 36 37 13 36 37 12 19 12 19 20 50 20 50 11 19 11 19 11 19 21 51 21 51 21 52 21 52 20 53 20 53 19 53 19 53 -59.994 66.0263 -174.9326 177.5032 -56.4765 62.5646 -59.9983 177.5413 62.6642 62.7054 -59.755 -174.6321 60.0035 -62.4489 -177.6351 -62.7061 174.8415 59.6553 152.4996 33.1965 -82.958 -56.4075 -175.7106 68.1349 -122.2169 113.365 -2.8235 85.7876 -38.6304 -154.819 147.863 -32.6496 -60.7442 118.7432 -179.4365 -59.0411 57.4588 49.936 170.3314 -73.1686 -61.3236 59.0718 175.5718 -61.4343 177.7022 63.9126 59.0742 -61.7893 -175.579 173.8629 52.9994 -60.7902 -70.9611 169.0977 52.5596 53.4163 -66.525 176.937 168.3514 48.4101 -68.128 40.8915 -101.4443 150.8072 162.4026 20.0667 -87.6817 -82.1713 135.4928 27.7443 75.7245 -165.99 -48.0835 -46.2724 72.013 -170.0805 -165.2732 -46.9878 70.9187 -155.0396 -43.185 97.4013 -33.534 78.3206 -141.0931 81.3462 -166.7992 -26.2129 -47.6789 -165.7968 75.6281 -169.6721 72.21 -46.3651 72.1868 -45.9311 -164.5062 66.232 -58.1168 -174.178 -173.6294 62.0218 -54.0394 -57.4287 178.2225 62.1613 -75.0318 163.5087 48.7426 49.098 -72.3616 172.8723 165.6826 44.223 -70.5431 -5.9287 178.4828 174.5676 -1.0209 -178.396 -0.5333 1.1091 178.9718 63.011 -121.3223 -176.4827 -0.816 -61.543 114.1237 0.2148 179.3988 -175.5512 3.6327 -0.364 179.2672 -178.3081 1.3231 0.5565 179.9678 -178.6419 0.7693 -0.4838 -179.8946 179.8856 0.4748 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 311 318 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18145 NPrTT= 89790 LenC2= 16716 LenP2D= 52626. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 5.38D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 311 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00077 0.00209 0.00299 0.00322 0.00362 0.00500 0.00552 0.00685 0.00815 0.01004 0.01081 0.01169 0.01243 0.01439 0.01573 0.01755 0.01949 0.01974 0.02055 0.02080 0.02133 0.02195 0.02213 0.02230 0.03160 0.03477 0.03671 0.03846 0.04362 0.04476 0.04566 0.04638 0.04804 0.04871 0.04984 0.05010 0.05122 0.05165 0.05254 0.05492 0.05559 0.05578 0.05585 0.05621 0.05638 0.05652 0.05682 0.05734 0.05856 0.06032 0.06275 0.06305 0.07322 0.08395 0.08432 0.08460 0.09295 0.09560 0.09587 0.09833 0.09990 0.11840 0.12426 0.12483 0.13010 0.13207 0.13699 0.15368 0.15718 0.15960 0.15968 0.15992 0.15997 0.15998 0.15999 0.16008 0.16034 0.16066 0.16101 0.16148 0.16263 0.16332 0.16425 0.16846 0.17871 0.18320 0.19462 0.20198 0.21660 0.21969 0.22162 0.22263 0.22687 0.23135 0.23210 0.24090 0.24667 0.25590 0.28081 0.29103 0.29341 0.29555 0.29654 0.29861 0.30225 0.30341 0.30695 0.30844 0.31658 0.33053 0.33283 0.33868 0.33892 0.33936 0.33948 0.33971 0.33981 0.33997 0.34014 0.34032 0.34034 0.34050 0.34094 0.34118 0.34158 0.34190 0.34256 0.34289 0.34406 0.34513 0.34521 0.34731 0.34946 0.35031 0.35074 0.35134 0.35192 0.35212 0.35291 0.35319 0.35614 0.36633 0.37303 0.37791 0.39469 0.40264 0.41258 0.42102 0.43749 0.45545 0.45644 0.47228 0.50339 RFO step: Lambda=-2.64554685D-08. 1 2 3 0.00180912 0.00000207 0.00000000 0.00000080 0.00000005 0.00000005 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 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0.00081 0.00071 0.00080 0.00079 0.00006 0.00006 0.00008 0.00006 0.00006 0.00008 0.00008 0.00007 0.00010 0.00016 0.00015 0.00019 0.00014 0.00013 0.00017 0.00012 0.00011 0.00015 -0.00002 0.00005 -0.00001 0.00005 -0.00004 -0.00008 -0.00005 -0.00009 -0.00020 -0.00027 -0.00018 -0.00024 -0.00024 -0.00031 -0.00002 0.00001 0.00004 0.00006 0.00001 0.00001 0.00004 0.00005 -0.00003 -0.00003 -0.00005 -0.00005 0.00003 0.00003 0.00003 0.00003 2.79408 2.81612 2.81218 2.80528 2.81671 2.70012 2.92713 2.10883 2.09111 2.92181 2.09158 2.10816 2.09278 2.08815 2.91812 2.10191 2.08968 2.94455 2.92278 2.09498 2.94788 2.92703 2.09278 2.91181 2.09638 2.09464 2.93327 2.09510 2.09411 2.71222 2.69251 2.87844 2.09076 2.10070 2.67680 2.09047 2.08997 2.09068 2.09069 2.08996 2.08588 2.09129 2.09067 2.08492 2.08529 2.09141 2.09165 2.66484 2.06860 2.67060 2.07406 2.66916 2.07167 2.06991 1.99577 2.04750 2.06400 2.02741 2.07071 2.03608 1.96516 1.95726 1.90146 1.88876 1.89238 1.85460 1.96970 1.86469 1.96061 1.89391 1.91760 1.85155 1.96516 1.90552 1.91122 1.90605 1.91650 1.85615 2.00781 1.91864 1.87430 1.89898 1.89530 1.86328 2.00741 1.94960 1.83443 1.93334 1.86418 1.86434 2.01751 1.92646 1.84944 1.92216 1.86992 1.87049 1.97814 1.88841 1.89656 1.91116 1.91433 1.87213 1.97342 1.91768 1.90051 1.91114 1.89356 1.86416 2.09029 2.11801 2.07488 2.03902 1.89597 1.87580 1.88865 1.89318 1.86399 2.12888 2.06987 2.08082 1.93880 1.94100 1.92672 1.89205 1.88291 1.88028 1.95227 1.92712 1.92144 1.87399 1.88803 1.89942 1.92243 1.94246 1.94798 1.87397 1.88811 1.88641 1.92165 1.93910 1.93681 1.90236 1.88363 1.87876 2.11678 2.08983 2.07632 2.13253 2.06561 2.08458 2.09517 2.08763 2.10030 2.07566 2.10146 2.10589 -1.41200 0.72322 2.77123 2.34144 -1.80652 0.24148 -1.47640 2.58376 0.56847 1.04721 -1.17582 3.09208 0.88665 -1.30907 2.95457 -1.61880 2.46865 0.44911 2.61716 0.53705 -1.48636 -1.10178 3.10129 1.07788 -2.21195 1.92070 -0.10007 1.49532 -0.65521 -2.67599 2.71158 -0.42946 -1.01017 2.13197 2.91735 -1.24578 0.77992 0.74398 2.86403 -1.39345 -1.26066 0.85939 2.88510 -1.17232 2.99111 0.96213 0.89077 -1.22898 3.02522 2.90797 0.78822 -1.24077 -1.19704 2.96314 0.93584 0.96393 -1.15907 3.09681 2.98577 0.86277 -1.16454 0.89504 -1.21402 2.98304 3.12629 1.01723 -1.06890 -1.13289 3.04124 0.95511 1.17895 -3.01841 -0.92075 -1.08342 1.00240 3.10006 -3.10734 -1.02152 1.07614 3.05757 -1.14925 0.95992 -1.02770 1.04867 -3.12535 1.00103 3.07740 -1.09662 -0.98190 -3.09115 1.10242 3.05278 0.94354 -1.14608 1.02441 -1.08483 3.10873 1.05228 -1.08867 -3.12478 -3.12069 1.02154 -1.01456 -1.07068 3.07156 1.03545 -1.28691 2.85492 0.84418 0.85767 -1.28368 2.98877 2.88620 0.74485 -1.26589 -0.14952 3.08413 2.99153 -0.05801 -3.10188 0.01543 0.04027 -3.12561 1.15414 -2.08007 -2.98391 0.06506 -0.96787 2.08111 0.03395 -3.14063 -3.01817 0.09043 0.00381 3.13174 -3.11368 0.01424 0.00988 3.13158 -3.09838 0.02332 -0.02899 3.13255 3.12637 0.00472 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000006 0.007816 0.001810 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.404171e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 3 7 8 4 6 11 5 22 23 5 24 25 26 27 9 28 29 14 15 30 16 17 31 10 32 33 12 34 35 13 18 13 36 37 19 38 39 40 41 42 43 44 45 46 47 48 49 20 50 21 51 21 52 53 1.4785 1.4901 1.488 1.4845 1.4906 1.4289 1.549 1.1159 1.1066 1.5462 1.1068 1.1156 1.1075 1.105 1.5442 1.1123 1.1058 1.5582 1.5467 1.1086 1.56 1.549 1.1074 1.5409 1.1094 1.1084 1.5522 1.1087 1.1082 1.4353 1.4248 1.5232 1.1064 1.1116 1.4165 1.1062 1.106 1.1063 1.1063 1.106 1.1038 1.1067 1.1063 1.1033 1.1035 1.1067 1.1068 1.4102 1.0947 1.4132 1.0975 1.4125 1.0963 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 3 3 7 4 4 6 1 1 1 5 5 22 2 2 2 5 5 24 3 3 3 4 4 26 2 2 2 9 9 28 1 1 1 14 14 15 1 1 1 16 16 17 6 6 6 10 10 32 9 9 9 12 12 34 2 2 13 10 10 10 13 13 36 11 11 12 7 7 7 38 38 39 7 7 7 41 41 42 8 8 8 44 44 45 8 8 8 47 47 48 11 11 20 13 13 21 18 18 21 19 19 20 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 7 8 8 6 11 11 5 22 23 22 23 23 5 24 25 24 25 25 4 26 27 26 27 27 9 28 29 28 29 29 14 15 30 15 30 30 16 17 31 17 31 31 10 32 33 32 33 33 12 34 35 34 35 35 13 18 18 13 36 37 36 37 37 12 19 19 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 20 50 50 21 51 51 21 52 52 20 53 53 114.3562 117.326 118.2825 116.1613 118.6435 116.656 112.605 112.1385 108.9553 108.2099 108.4253 106.2523 112.8567 106.8381 112.3328 108.5158 109.8694 106.0859 112.5962 109.1763 109.5032 109.2076 109.8099 106.3511 115.0379 109.9305 107.3898 108.8052 108.5917 106.758 115.01 111.7182 105.103 110.7692 106.8102 106.8142 115.5917 110.3785 105.9679 110.1287 107.1366 107.1769 113.3399 108.1974 108.6654 109.5015 109.6826 107.2648 113.0666 109.877 108.8901 109.5001 108.4937 106.8091 119.7608 121.3564 118.8827 116.8239 108.6306 107.475 108.2138 108.4719 106.8006 121.9719 118.5958 119.2254 111.0853 111.2082 110.3991 108.4058 107.8826 107.7295 111.8604 110.4115 110.0891 107.3687 108.1819 108.8283 110.148 111.2967 111.6064 107.3686 108.1832 108.0837 110.1078 111.1051 110.9599 108.9974 107.9233 107.6483 121.2813 119.74 118.9644 122.1832 118.3526 119.4375 120.045 119.6123 120.338 118.9277 120.4044 120.658 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 7 7 7 8 8 8 3 3 3 8 8 8 3 3 3 7 7 7 6 6 6 11 11 11 4 4 4 11 11 11 4 4 6 6 1 1 1 22 22 22 23 23 23 2 2 2 24 24 24 25 25 25 2 2 2 28 28 28 29 29 29 1 1 1 15 15 15 30 30 30 1 1 1 14 14 14 30 30 30 1 1 1 17 17 17 31 31 31 1 1 1 16 16 16 31 31 31 6 6 6 32 32 32 33 33 33 9 9 9 34 34 34 35 35 35 2 2 18 18 2 2 13 13 10 10 36 36 37 37 11 11 12 12 11 11 50 50 13 13 51 51 18 18 52 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 18 18 18 18 19 19 19 19 20 20 20 3 3 3 3 3 3 7 7 7 7 7 7 8 8 8 8 8 8 4 4 4 4 4 4 6 6 6 6 6 6 11 11 11 11 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 18 18 18 18 13 13 13 13 13 13 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 5 22 23 5 22 23 14 15 30 14 15 30 16 17 31 16 17 31 5 24 25 5 24 25 9 28 29 9 28 29 13 18 13 18 4 26 27 4 26 27 4 26 27 3 26 27 3 26 27 3 26 27 10 32 33 10 32 33 10 32 33 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 49 12 34 35 12 34 35 12 34 35 13 36 37 13 36 37 13 36 37 12 19 12 19 20 50 20 50 11 19 11 19 11 19 21 51 21 51 21 52 21 52 20 53 20 53 19 53 19 -80.972 41.361 158.6964 134.0078 -103.6592 13.6762 -84.5976 148.0284 32.5604 60.0674 -67.3066 177.2253 50.8764 -74.9232 169.3567 -92.7489 141.4515 25.7314 149.9611 30.7758 -85.1553 -63.1256 177.6891 61.758 -126.7354 110.0467 -5.7354 85.6815 -37.5365 -153.3185 155.3574 -24.6104 -57.8899 122.1423 167.2403 -71.292 44.7724 42.7197 164.1875 -79.7481 -72.1236 49.3441 165.4085 -67.1368 171.4133 55.1584 51.0718 -70.3782 173.3669 166.6492 45.1993 -71.0556 -68.579 169.7815 53.6262 55.2362 -66.4032 177.4415 171.0791 49.4397 -66.7156 51.2756 -69.5618 170.913 179.1285 58.291 -61.2342 -64.9105 174.252 54.7268 67.6178 -172.8778 -52.695 -62.0079 57.4965 177.6793 -177.9664 -58.462 61.7208 175.196 -65.8371 55.0084 -58.8769 60.09 -179.0645 57.3647 176.3316 -62.8229 -56.3066 -177.1627 63.1115 174.8701 54.014 -65.7117 58.6538 -62.2023 178.0719 60.2877 -62.3796 -179.0413 -178.8059 58.5268 -58.1349 -61.3497 175.983 59.3213 -73.7437 163.5663 48.3573 49.1331 -73.5569 171.2341 165.3602 42.6702 -72.5388 -8.5659 176.7048 171.4027 -3.3266 -177.7219 0.8889 2.31 -179.0792 66.1392 -119.1637 -170.9552 3.7419 -55.441 119.2561 1.946 -179.9452 -172.931 5.1777 0.218 179.4347 -178.4033 0.8133 0.5678 179.4278 -177.521 1.339 -1.6632 179.4798 179.1258 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.2166999999999 AuxInfo=1/0/N:14,15,16,17,21,20,10,9,5,19,12,18,6,4,3,7,8,13,11,2,1/E:(1,2,3,4)(16,17)/CRV:5.3,6.3,10.3,12.3,18.3,19.3/rA:53NNCCCCCCCCC3CC3CCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3s4;s2;s1;s1;s6;s9;s2;s10;s11s12;s7;s7;s8;s8;s11;s13;s18;s19s20;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s10;s10;s12;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4238315 0.2254652 0.1964248 -9.90893 -9.90580 -9.89456 -9.89104 -9.88878 -9.88763 -9.88646 -9.88563 -9.88387 -9.88338 -9.88203 -9.87547 -9.86731 -9.86632 -9.86074 -9.85507 -0.86062 -0.84461 -0.76707 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6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 0.5140 -1.0060 0.1574 1.1406 -135.0142 -125.7857 -126.4507 -2.1959 -2.8140 0.7881 -5.9307 3.2978 2.6329 -2.1959 -2.8140 0.7881 29.1290 19.5509 -17.0986 29.3202 1.0022 15.6333 26.8688 6.6492 -12.1952 0.6510 -5257.9382 -2260.3387 -1365.6021 -3.3073 -21.1887 60.2290 3.9600 37.2929 11.0390 -1215.2463 -1086.2197 -597.2640 17.0885 9.6220 19.6801 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.2166999999999 AuxInfo=1/0/N:14,15,16,17,21,20,10,9,5,19,12,18,6,4,3,7,8,13,11,2,1/E:(1,2,3,4)(16,17)/CRV:5.3,6.3,10.3,12.3,18.3,19.3/rA:53NNCCCCCCCCC3CC3CCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3s4;s2;s1;s1;s6;s9;s2;s10;s11s12;s7;s7;s8;s8;s11;s13;s18;s19s20;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s10;s10;s12;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4198073 0.1885961 0.1722486 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= 267 267 267 267 268 MxSgAt= 53 MxSgA2= 53. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18145 NPrTT= 89790 LenC2= 16402 LenP2D= 50961. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 6.10D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 267 267 267 267 267 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -850.940827121963 -851.098902934990 -0.158075813027 -851.440054425427 -0.341151490436 -851.441923960541 -0.001869535114 -851.447261822679 -0.005337862139 -851.447509506563 -0.000247683884 -851.447558554283 -0.000049047720 -851.447562910691 -0.000004356407 -851.447565029556 -0.000002118865 -851.447565891715 -0.000000862160 -851.447565626468 0.000000265247 -851.447566314088 -0.000000687620 -851.447566318783 -0.000000004695 -851.447566320063 -0.000000001279 -851.447566320200 -0.000000000137 -851.447566320172 0.000000000028 -851.447566320 16 8.484194076282e+02 -5.700883918432e+03 2.139197048686e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367122. IVT= 247172 IEndB= 247172 NGot= 939524096 MDV= 229555275 LenX= 229555275 LenY= 229479758 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.02223777e-01 -3.95771268e-01 6.19295909e-02 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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002876398 0.001395935 -0.019623871 -0.003159447 -0.012680908 0.000024204 0.007943695 -0.012048768 -0.033264451 -0.005725848 -0.002402535 -0.000768378 0.000649336 0.004363250 -0.008825016 -0.006519088 -0.007870803 -0.000048626 -0.015971987 -0.001367743 0.010745496 0.006646805 -0.016317944 -0.004339581 0.011028766 -0.007165453 0.003466352 -0.006373665 -0.009197871 0.003617523 0.003301100 0.013463431 -0.001169348 0.006694712 0.008076081 0.001681231 -0.000537992 -0.002473258 0.017267646 0.034545705 0.066350915 -0.000073867 -0.002184241 0.015006715 0.000270082 -0.037388964 -0.037081045 0.047921326 -0.008280165 -0.010808102 0.001825294 -0.000401918 0.004067322 -0.009983569 0.000640742 -0.005096577 0.001378971 -0.002343959 0.003884537 -0.011627115 0.006531351 0.013839601 0.009955799 0.007339336 0.001886656 0.013474781 -0.005434985 -0.006305322 0.000190749 0.002068106 -0.007712953 0.001673358 0.001714013 0.005797413 -0.012162751 -0.004536211 0.000433501 -0.004700650 0.001800984 0.008284755 0.003368793 0.008469022 0.002577948 0.001767083 -0.003966703 -0.000870294 -0.006635601 0.005419065 -0.004234398 -0.005915078 -0.000554916 0.009008192 -0.001481466 0.003899604 -0.008384005 -0.000882265 -0.006607572 -0.000032189 -0.000888535 0.006253141 0.002693060 -0.000958989 0.000775739 -0.004161923 0.006593543 0.001123772 0.004847328 0.004602491 -0.008363975 -0.005970769 -0.002265128 -0.003170417 -0.009213659 0.000465997 -0.003632315 -0.008234917 0.003182680 0.007170746 0.009197640 -0.001671445 -0.002935917 -0.002892449 0.005033661 0.001423856 0.006940368 0.000676168 -0.002559759 -0.003469019 -0.004631567 -0.006344340 -0.010172425 0.003329932 0.005419810 0.006955256 -0.006743211 0.007816531 0.006258328 -0.001008872 -0.000067554 0.001875485 -0.006024489 -0.004223672 -0.001987878 0.004838923 0.004821637 -0.003648082 -0.000576436 -0.002665885 -0.003670757 -0.005434980 0.000134095 -0.002786945 0.006266791 0.000727371 0.005067045 -0.004812603 0.002468857 0.005988230 0.002899012 0.066350915 0.010646212 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -851.511755582074 -851.511775893536 -0.000020311461 -851.511775808775 0.000000084761 -851.511775951890 -0.000000143116 -851.511775955499 -0.000000003608 -851.511775957420 -0.000000001921 -851.511775957549 -0.000000000129 -851.511775957541 0.000000000008 -851.511775958 8 8.468182830845e+02 -5.555692009264e+03 2.067603390893e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367122. IVT= 247172 IEndB= 247172 NGot= 939524096 MDV= 229555275 LenX= 229555275 LenY= 229479758 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -13.997560 -13.964590 -9.927563 -9.921682 -9.921479 -9.917889 -9.915512 -9.903623 -9.898363 -9.893680 -9.891383 -9.890123 -9.889816 -9.889201 -9.889061 -9.888903 -9.880561 -9.872796 -9.872164 -9.870470 -9.869953 -0.847361 -0.818086 -0.758114 -0.723430 -0.697844 -0.695717 -0.680998 -0.661204 -0.654995 -0.616530 -0.607772 -0.600095 -0.586505 -0.581450 -0.540161 -0.530197 -0.522446 -0.507290 -0.494345 -0.469679 -0.451133 -0.435889 -0.426173 -0.414749 -0.408552 -0.403663 -0.394118 -0.385339 -0.379445 -0.373772 -0.371712 -0.367944 -0.363767 -0.355506 -0.350780 -0.344524 -0.339146 -0.338402 -0.334924 -0.327783 -0.325522 -0.321669 -0.306630 -0.305275 -0.300951 -0.296137 -0.294224 -0.289979 -0.284752 -0.282937 -0.281027 -0.277373 -0.273359 -0.267296 -0.265069 -0.224922 -0.206539 -0.159378 -0.135974 -0.024583 -0.020733 0.065304 0.081259 0.084743 0.093440 0.097831 0.099927 0.104511 0.105811 0.109706 0.110916 0.119052 0.120813 0.123872 0.127608 0.130561 0.135431 0.138223 0.139281 0.143600 0.148016 0.149826 0.152250 0.155123 0.157903 0.162878 0.164148 0.173907 0.179115 0.182204 0.183628 0.188041 0.189245 0.189977 0.193741 0.196194 0.201965 0.204993 0.211206 0.216430 0.219926 0.227212 0.229803 0.233698 0.235224 0.238700 0.244592 0.248276 0.254162 0.258977 0.263299 0.273779 0.277932 0.282620 0.284313 0.292848 0.297788 0.302316 0.307285 0.316305 0.319983 0.326457 0.336460 0.338931 0.344338 0.346728 0.351566 0.360578 0.364116 0.369523 0.370310 0.376672 0.378823 0.379900 0.390826 0.392242 0.396056 0.406998 0.409230 0.415341 0.417949 0.425095 0.428093 0.437002 0.440015 0.443998 0.451708 0.455434 0.461780 0.472035 0.473792 0.484902 0.492041 0.498569 0.510329 0.516483 0.522324 0.527390 0.546005 0.556783 0.574338 0.579324 0.589413 0.612778 0.622997 0.636420 0.641858 0.650936 0.667060 0.681667 0.689149 0.720780 0.742334 0.791676 0.803688 0.814054 0.830871 0.852000 0.858099 0.873426 0.886481 0.907506 0.927928 0.935172 0.946771 0.954140 0.960452 0.966204 0.970671 0.979694 0.995923 1.017291 1.019644 1.025021 1.034108 1.037956 1.058992 1.066642 1.074134 1.089880 1.095598 1.107601 1.108972 1.112742 1.122391 1.127612 1.142403 1.143653 1.158946 1.164158 1.179660 1.183748 1.193502 1.211630 1.231051 1.237370 1.253371 1.261422 1.266173 1.286537 1.315488 1.326650 1.331096 1.361581 1.392593 1.424761 1.441004 1.461853 1.481283 1.507045 1.553935 1.636437 22.334497 22.487974 22.508734 22.549704 22.555238 22.580539 22.596936 22.608774 22.628559 22.645811 22.660110 22.661218 22.677151 22.683859 22.690439 22.700259 22.715348 22.717528 22.804707 31.575095 31.607091 22.047488 22.049147 15.955349 15.958592 15.958636 15.961064 15.960725 15.958463 15.954958 15.955704 15.954766 15.954226 15.956931 15.958157 15.957638 15.955915 15.956528 15.956550 15.956784 15.956572 15.956572 1.741642 1.685276 1.509492 1.364968 1.388484 1.425185 1.538296 1.566907 1.520746 1.548160 1.323533 1.371142 1.497581 1.507401 1.415397 1.363424 1.402785 1.272122 1.484294 1.291090 1.119708 1.125915 1.043637 1.150389 1.183141 1.098231 1.211381 1.063184 1.173228 1.033101 1.129283 1.084182 1.148917 1.129825 1.167884 1.046056 1.255536 1.125615 1.146998 1.069246 1.085572 1.144762 1.252700 1.196564 1.138118 1.279681 1.315622 1.210644 1.177758 1.236475 1.268451 1.253104 1.341263 1.306630 1.283843 1.289985 1.197088 1.618740 1.807997 1.390111 1.483354 1.042790 1.173663 1.164697 1.157008 1.192109 1.199687 1.420770 1.036221 1.111330 1.241140 1.129927 1.214315 1.146552 1.610519 1.102273 1.181685 1.188101 1.117158 1.181449 1.127492 1.130849 1.142658 1.048915 1.066528 1.206941 1.235251 1.188995 1.279008 1.128137 1.225924 1.156613 1.260598 1.183839 1.141576 1.325772 1.340681 1.215523 1.214436 1.215252 1.294880 1.365442 1.191540 1.384664 1.284464 1.225632 1.237950 1.327481 1.473338 1.406926 1.190852 1.578540 1.396415 1.366625 1.553846 1.432410 1.463831 1.318607 1.544727 1.487485 1.539294 1.595928 1.512838 1.134592 1.571878 1.942932 1.869369 1.856212 1.825304 1.588148 1.827137 2.055603 1.985110 1.606962 2.226638 1.991529 2.199536 2.075068 2.153972 2.126835 1.962965 2.092181 2.150413 2.083938 2.088734 2.007068 2.033319 2.011783 2.084077 2.484545 2.303545 2.257731 2.115030 1.865274 2.113218 1.973363 1.664591 2.034015 1.904368 1.789697 1.830835 2.134905 2.045731 2.033162 1.969895 2.916383 1.826931 2.342736 2.044804 1.940847 2.095386 2.195184 2.451112 2.345947 2.416917 2.296384 2.638051 2.573526 2.808187 2.653266 2.976940 2.802996 2.881643 2.850336 2.762626 2.955493 2.923977 3.057024 3.009861 3.023246 3.034094 2.864298 2.894937 2.913411 2.785223 2.857965 2.842968 2.913279 2.794411 2.694150 2.662591 2.678345 2.717747 2.655252 2.687934 2.668048 2.680402 2.711529 2.611339 2.648007 2.654403 2.650242 2.815617 2.678756 2.723203 2.699189 2.912140 2.692574 2.699486 2.749318 2.689152 2.785476 2.828525 2.808759 2.941861 2.839137 2.969700 2.930815 3.059738 3.669583 3.270315 4.218556 57.410276 57.411851 57.414719 57.412072 57.412241 57.409564 57.405019 57.399937 57.398009 57.381311 57.396859 57.382833 57.393487 57.383258 57.381576 57.384747 57.388801 57.401830 57.384258 80.071179 80.070416 8.468182830845D+02 PT13726.200S Tue May 9 11:25:19 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.15937 0.83079 0.83185 0.76599 0.99089 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6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.15926 0.83108 0.81266 0.74958 0.90740 0.95606 1.18017 0.05180 0.10385 0.38087 1.15918 0.83104 0.80639 0.78641 1.01854 0.91763 1.12857 0.20446 0.04500 0.30828 1.17432 0.81420 0.73015 0.63396 0.86610 0.86533 0.89838 0.07997 0.14519 0.13415 1.17434 0.81419 0.73124 0.64747 0.83856 0.92462 0.86081 0.08610 0.18813 0.13420 1.17430 0.81410 0.72553 0.62609 0.86332 0.90846 0.88591 0.08951 0.18974 0.13807 1.17436 0.81419 0.73396 0.63256 0.88383 0.83499 0.90280 0.19454 0.12541 0.09646 1.17441 0.81414 0.73438 0.54390 0.90882 0.81141 0.84958 0.13640 0.01378 0.05916 1.17441 0.81418 0.73445 0.53757 0.80583 0.89379 0.87055 0.06030 0.09098 0.04891 1.17432 0.81420 0.72721 0.61539 0.91027 0.88644 0.85677 0.16730 0.14879 0.06153 1.17431 0.81424 0.72557 0.62224 0.89134 0.85580 0.90366 0.17619 0.05350 0.17138 1.17439 0.81386 0.75958 0.38789 0.80526 0.83687 0.92690 0.15609 -0.03637 -0.07776 1.17426 0.81414 0.72069 0.68999 0.91052 0.88418 0.87876 0.19246 0.12457 0.15406 1.17438 0.81392 0.75357 0.39614 0.81399 0.89060 0.88074 0.12507 -0.05563 -0.17293 1.17428 0.81430 0.72618 0.68423 0.91284 0.91526 0.87075 0.22400 0.23224 0.14339 1.17427 0.81428 0.72661 0.68663 0.89818 0.88089 0.92237 0.19027 0.16348 0.23673 1.17427 0.81428 0.72539 0.69640 0.91509 0.88942 0.89600 0.21195 0.18256 0.19863 1.17429 0.81426 0.72724 0.68756 0.89972 0.91532 0.88187 0.19302 0.23303 0.16435 1.17434 0.81404 0.74858 0.52824 0.81984 0.90340 0.90613 0.23376 0.04126 0.17614 1.17440 0.81402 0.75230 0.55676 0.79620 0.89254 0.92057 0.23904 0.09141 0.20051 1.17441 0.81411 0.75240 0.54611 0.79286 0.89820 0.91524 0.18898 0.09752 0.08185 1.17439 0.81417 0.75123 0.52762 0.80588 0.90834 0.89938 0.22461 0.16022 -0.00625 0.51298 0.28085 0.51863 0.29021 0.51649 0.29063 0.51496 0.28717 0.51283 0.27586 0.51421 0.24982 0.51354 0.27580 0.51724 0.28423 0.51928 0.26690 0.52046 0.28524 0.51300 0.29354 0.51190 0.29314 0.51277 0.28383 0.51496 0.27923 0.51603 0.27989 0.50886 0.28770 0.51153 0.27689 0.51198 0.28213 0.50976 0.27883 0.51217 0.28967 0.51021 0.28248 0.50978 0.26057 0.51005 0.28021 0.51181 0.28528 0.51391 0.24846 0.51035 0.25986 0.51042 0.29166 0.51184 0.28422 0.51848 0.24163 0.51754 0.25431 0.51680 0.26196 0.51647 0.26063 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.132727 -0.205503 -0.341749 -0.399653 -0.415029 -0.393096 -0.045982 -0.030974 -0.362207 -0.388231 0.253293 -0.543618 0.380152 -0.697471 -0.693704 -0.703987 -0.690649 -0.345741 -0.437763 -0.261689 -0.259584 0.206174 0.191158 0.192884 0.197866 0.211302 0.235974 0.210664 0.198528 0.213816 0.194298 0.193467 0.194967 0.203400 0.205807 0.204078 0.203435 0.211576 0.205889 0.211411 0.198163 0.207305 0.229651 0.209740 0.202907 0.237630 0.229792 0.197914 0.203944 0.239880 0.228150 0.221241 0.222903 0.00000 1.84199877e-02 -6.08858024e-01 1.09676166e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0468 -1.5476 0.2788 1.5732 -133.4568 -126.3025 -127.5326 -0.8452 0.6193 1.7517 -4.3595 2.7948 1.5647 -0.8452 0.6193 1.7517 -0.3234 6.9027 -13.8727 26.9524 -2.7836 22.1256 18.2347 7.1763 -8.6588 -0.8929 -6297.2282 -2187.3924 -1536.8195 -202.5567 104.0075 -143.7479 59.8160 116.1072 42.4767 -1373.5430 -1314.8730 -614.5240 34.5648 31.4382 -52.6821 0 -851.511776 6.009E-9 8.615E-6 -3.2411769,2.0778813,1.1632956,-0.6283886,0.4604514,1.3023709 C01 [X(C19H32N2)] 0.01842 -0.608858 0.1096762 @ -0.000020867 0.000026061 -0.000039313 0.000000125 0.000009553 -0.000000371 0.000044123 -0.000040967 -0.000000821 -0.000000493 0.000006034 -0.000001468 -0.000004185 0.000003157 -0.000001814 -0.000005539 -0.000002636 0.000002816 0.000003395 0.000008208 0.000030285 0.000016018 -0.000013429 0.000005451 0.000003580 -0.000006166 -0.000002046 -0.000005258 -0.000003734 0.000005943 -0.000001429 -0.000011495 0.000009294 0.000004796 0.000000765 0.000003309 -0.000000178 -0.000005930 -0.000001819 0.000006395 0.000007845 -0.000002300 0.000000685 -0.000006578 -0.000000726 0.000004121 0.000013011 -0.000008554 -0.000005232 0.000014875 -0.000009747 -0.000001523 0.000011780 -0.000002613 -0.000001139 0.000000154 -0.000000909 -0.000000578 -0.000002997 0.000001780 0.000005040 0.000006055 0.000008646 -0.000001537 0.000003177 0.000010508 -0.000005651 0.000011053 -0.000012509 -0.000000243 0.000000504 0.000000427 0.000000987 0.000005696 -0.000007352 -0.000004262 0.000002548 0.000003484 0.000007169 0.000003950 0.000003287 0.000003381 0.000003072 0.000000158 -0.000001075 0.000001354 -0.000003151 0.000000266 -0.000009134 -0.000001101 -0.000014377 0.000007300 0.000006877 -0.000000515 -0.000002077 -0.000002697 -0.000002866 -0.000000221 -0.000002534 0.000002492 -0.000002212 -0.000000691 -0.000000994 -0.000002115 0.000001135 0.000000169 -0.000000661 0.000000402 -0.000003442 -0.000005561 0.000000025 -0.000004359 -0.000011621 -0.000004856 -0.000007536 -0.000005917 0.000003868 -0.000003738 -0.000001261 -0.000002184 -0.000001117 -0.000006729 -0.000005476 -0.000001909 0.000002953 0.000002903 0.000000718 0.000003517 0.000000278 -0.000008069 -0.000000937 -0.000001684 0.000004033 -0.000000238 -0.000001266 0.000000571 -0.000006431 0.000001635 0.000013178 0.000004780 0.000007584 -0.000002672 -0.000002554 0.000005461 -0.000013067 -0.000006999 -0.000008664 0.000001453 0.000001803 -0.000000342 0.000000411 -0.000003683 0.000005517 -0.000000069 0.000002128 0.000001489 0.000000814 0.000000948 0.000004450 256.2166999999999 AuxInfo=1/0/N:14,15,16,17,21,20,10,9,5,19,12,18,6,4,3,7,8,13,11,2,1/E:(1,2,3,4)(16,17)/CRV:5.3,6.3,10.3,12.3,18.3,19.3/rA:53NNCCCCCCCCC3CC3CCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3s4;s2;s1;s1;s6;s9;s2;s10;s11s12;s7;s7;s8;s8;s11;s13;s18;s19s20;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s10;s10;s12;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000041250 EM64L-G09RevD.01 9-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C19H32N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 256.2166999999999 0 1 AuxInfo=1/0/N:14,15,16,17,21,20,10,9,5,19,12,18,6,4,3,7,8,13,11,2,1/E:(1,2,3,4)(16,17)/CRV:5.3,6.3,10.3,12.3,18.3,19.3/rA:53NNCCCCCCCCC3CC3CCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3s4;s2;s1;s1;s6;s9;s2;s10;s11s12;s7;s7;s8;s8;s11;s13;s18;s19s20;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s10;s10;s12;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12980.inp" -scrdir="/scratch/" chk=000041250-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000041250 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000385 0.000083 0.064966 0.023774 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.613102e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1789.7585631733 274 632 274 80 80 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F C19H32N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.2166999999999 AuxInfo=1/0/N:14,15,16,17,21,20,10,9,5,19,12,18,6,4,3,7,8,13,11,2,1/E:(1,2,3,4)(16,17)/CRV:5.3,6.3,10.3,12.3,18.3,19.3/rA:53NNCCCCCCCCC3CC3CCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3s4;s2;s1;s1;s6;s9;s2;s10;s11s12;s7;s7;s8;s8;s11;s13;s18;s19s20;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s10;s10;s12;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4198073 0.1885961 0.1722486 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18145 NPrTT= 89790 LenC2= 16402 LenP2D= 50961. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 6.10D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 265 266 266 267 267 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -851.040032319318 -851.195109210031 -0.155076890713 -851.504862103245 -0.309752893214 -851.500787069660 0.004075033584 -851.511086284589 -0.010299214929 -851.511565882960 -0.000479598371 -851.511604287331 -0.000038404371 -851.511607818235 -0.000003530904 -851.511770115513 -0.000162297278 -851.511770340590 -0.000000225077 -851.511770628957 -0.000000288367 -851.511770901920 -0.000000272963 -851.511770914633 -0.000000012713 -851.511770915065 -0.000000000432 -851.511770915198 -0.000000000132 -851.511770915167 0.000000000030 -851.511770915 16 8.468184265906e+02 -5.555692467777e+03 2.067603707098e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=720367586. IVT= 247636 IEndB= 247636 NGot= 939524096 MDV= 229554811 LenX= 229554811 LenY= 229479294 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523288 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=720135216. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 1.55D-14 1.00D-09 XBig12= 3.05D+02 7.40D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 1.55D-14 1.00D-09 XBig12= 4.79D+01 1.30D+00. 159 vectors produced by pass 2 Test12= 1.55D-14 1.00D-09 XBig12= 1.30D-01 2.70D-02. 159 vectors produced by pass 3 Test12= 1.55D-14 1.00D-09 XBig12= 2.76D-05 3.27D-04. 67 vectors produced by pass 4 Test12= 1.55D-14 1.00D-09 XBig12= 2.19D-09 2.27D-06. 3 vectors produced by pass 5 Test12= 1.55D-14 1.00D-09 XBig12= 8.21D-14 2.18D-08. 1 vectors produced by pass 6 Test12= 1.55D-14 1.00D-09 XBig12= 1.30D-16 1.01D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 707 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 216.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 214.528 23.663 229.312 14.617 -3.082 206.083 321.256 58.127 406.070 33.636 -5.340 372.930 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6767.900S Tue May 9 11:53:45 2017 -13.99758 -13.96454 -9.92757 -9.92168 -9.92147 -9.91789 -9.91551 -9.90362 -9.89837 -9.89368 -9.89138 -9.89012 -9.88981 -9.88920 -9.88906 -9.88891 -9.88055 -9.87279 -9.87216 -9.87048 -9.86996 -0.84736 -0.81807 -0.75811 -0.72343 -0.69784 -0.69571 -0.68100 -0.66121 -0.65499 -0.61653 -0.60777 -0.60009 -0.58650 -0.58145 -0.54016 -0.53019 -0.52245 -0.50729 -0.49435 -0.46968 -0.45113 -0.43589 -0.42617 -0.41475 -0.40855 -0.40366 -0.39412 -0.38533 -0.37944 -0.37377 -0.37171 -0.36794 -0.36376 -0.35550 -0.35078 -0.34452 -0.33915 -0.33840 -0.33492 -0.32778 -0.32552 -0.32167 -0.30663 -0.30527 -0.30095 -0.29613 -0.29422 -0.28998 -0.28475 -0.28294 -0.28102 -0.27737 -0.27336 -0.26729 -0.26506 -0.22493 -0.20654 -0.15938 -0.13594 -0.02459 -0.02073 0.06531 0.08126 0.08475 0.09344 0.09784 0.09993 0.10451 0.10582 0.10971 0.11092 0.11906 0.12081 0.12387 0.12761 0.13056 0.13544 0.13822 0.13929 0.14361 0.14802 0.14983 0.15226 0.15512 0.15791 0.16288 0.16415 0.17391 0.17912 0.18221 0.18363 0.18804 0.18925 0.18998 0.19375 0.19620 0.20197 0.20500 0.21121 0.21645 0.21993 0.22722 0.22981 0.23370 0.23523 0.23870 0.24459 0.24829 0.25416 0.25899 0.26332 0.27378 0.27794 0.28262 0.28433 0.29286 0.29779 0.30234 0.30729 0.31631 0.31999 0.32646 0.33647 0.33893 0.34433 0.34673 0.35157 0.36059 0.36413 0.36952 0.37032 0.37669 0.37884 0.37990 0.39084 0.39225 0.39607 0.40699 0.40923 0.41534 0.41803 0.42509 0.42809 0.43704 0.44002 0.44400 0.45170 0.45546 0.46177 0.47206 0.47380 0.48491 0.49203 0.49858 0.51033 0.51648 0.52233 0.52738 0.54602 0.55681 0.57433 0.57933 0.58941 0.61282 0.62301 0.63642 0.64187 0.65093 0.66709 0.68165 0.68914 0.72075 0.74233 0.79165 0.80372 0.81404 0.83086 0.85198 0.85810 0.87342 0.88650 0.90751 0.92793 0.93517 0.94679 0.95415 0.96046 0.96620 0.97068 0.97969 0.99593 1.01729 1.01964 1.02501 1.03412 1.03795 1.05901 1.06664 1.07413 1.08988 1.09561 1.10761 1.10897 1.11274 1.12239 1.12762 1.14240 1.14365 1.15895 1.16416 1.17966 1.18375 1.19351 1.21163 1.23105 1.23738 1.25339 1.26143 1.26618 1.28654 1.31549 1.32666 1.33111 1.36159 1.39260 1.42477 1.44101 1.46186 1.48129 1.50707 1.55398 1.63643 22.33450 22.48798 22.50874 22.54971 22.55524 22.58054 22.59694 22.60878 22.62856 22.64581 22.66011 22.66121 22.67715 22.68386 22.69044 22.70026 22.71535 22.71753 22.80471 31.57514 31.60708 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.132692 -0.205489 -0.341996 -0.399523 -0.414633 -0.393227 -0.046081 -0.031085 -0.362138 -0.388403 0.253184 -0.543451 0.380380 -0.697416 -0.693584 -0.703821 -0.690735 -0.345874 -0.437798 -0.261707 -0.259596 0.206194 0.191174 0.192885 0.197793 0.211201 0.235865 0.210715 0.198563 0.213803 0.194322 0.193467 0.194978 0.203452 0.205836 0.204042 0.203418 0.211561 0.205895 0.211410 0.198160 0.207294 0.229612 0.209699 0.202875 0.237597 0.229802 0.197957 0.203971 0.239879 0.228137 0.221243 0.222887 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 N N C C C C C C C C C C C C C C C C C C C -0.132692 -0.205489 0.055372 -0.008845 0.032434 0.016051 0.167722 0.163236 0.026307 0.020885 0.253184 -0.135991 0.380380 -0.068551 -0.058519 -0.053650 -0.059004 -0.105995 -0.209661 -0.040464 -0.036709 0.00000 -3.79962487e-02 -6.16801229e-01 2.59286154e-02 2.14528157e+02 2.36629524e+01 2.29311996e+02 1.46165334e+01 -3.08247852e+00 2.06083248e+02 -0.0007 -0.0006 -0.0002 6.3247 6.8195 9.8431 18.8275 21.2056 34.2134 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.0938 20.9579 34.1899 55.5301 63.9171 78.6453 88.1918 109.8713 127.7975 143.2794 184.7689 198.0201 204.5158 213.9063 227.3599 234.0858 262.7223 270.7236 276.1455 282.7414 306.1643 313.9336 331.8949 340.4587 363.9788 371.0748 385.5895 438.1841 452.1459 467.1690 487.2989 506.6847 522.4194 536.0181 560.1915 570.3356 588.4470 673.7946 701.3247 739.9257 752.5717 761.0052 784.2739 813.4252 831.1510 833.7439 853.7846 862.3974 878.8139 884.7272 899.7458 901.7393 921.4403 927.1563 927.4925 937.0274 953.7024 971.6381 975.0527 1002.5099 1031.5076 1043.5600 1050.7163 1066.3232 1082.7785 1085.4604 1099.9912 1112.0158 1115.4066 1126.1500 1135.8626 1146.0603 1160.9529 1169.3851 1171.6410 1174.4563 1188.3178 1208.8251 1222.1609 1237.6102 1241.5714 1251.0015 1274.0608 1291.8868 1294.4665 1297.8384 1308.3531 1316.0232 1320.3753 1329.9736 1342.9475 1350.9650 1353.7232 1360.8679 1363.3243 1363.7971 1371.0005 1378.6829 1380.7876 1384.9044 1387.5932 1392.5394 1436.7187 1447.9300 1455.6082 1458.3580 1459.7296 1462.3393 1462.4696 1465.2523 1465.3850 1470.2722 1474.6120 1478.0623 1481.9175 1486.1103 1487.2204 1489.0153 1497.1656 1578.4989 1605.7671 2892.0422 2894.2020 2934.9382 2951.5609 2965.4957 2967.5265 2970.9366 2974.7778 2976.9858 2977.3801 2983.0652 2998.5857 3002.1290 3015.1527 3019.0865 3022.3078 3029.2935 3034.5941 3040.4748 3058.0309 3061.4667 3061.8630 3066.1557 3068.7463 3072.8830 3087.6055 3089.8872 3093.1865 3111.7340 3124.4017 3145.5177 3160.4557 3.5601 4.1691 3.6311 3.3236 2.5587 2.9660 3.1154 2.6180 3.5957 2.8235 1.2826 1.8701 1.2379 1.7177 1.6448 1.5073 2.7237 1.8269 1.3527 2.6856 2.3183 2.9387 2.8950 2.7663 2.5025 2.4695 2.1547 2.2188 3.3558 2.4434 3.0012 3.2265 2.4427 2.4376 3.1286 2.7333 3.7487 3.8405 2.8380 2.2559 1.7250 1.6326 2.2449 1.7808 2.7856 2.3799 1.4075 1.9753 2.1817 1.6126 1.3230 1.2867 1.3302 1.5168 1.9729 1.4318 2.6560 1.3291 2.0673 1.8558 2.7761 2.1874 2.2017 1.8113 2.3097 2.4569 1.7921 2.3657 2.2301 2.2953 1.6605 2.1840 2.0082 1.8244 1.2893 1.2681 1.5788 2.6268 1.6150 1.7151 1.3422 1.2930 1.5649 1.4038 1.2399 1.2650 1.3620 1.5386 1.3457 1.4681 1.2509 1.3728 1.5430 1.3311 1.2509 1.2990 1.2662 4.4443 1.2220 1.2327 1.4008 1.2794 2.0466 1.1258 1.0636 1.1445 1.0740 1.1016 1.0691 1.1349 1.0829 1.0535 1.0563 1.0524 1.0697 1.0535 1.0577 1.3636 1.5621 6.7312 6.1097 1.0692 1.0704 1.0678 1.0644 1.0591 1.0345 1.0355 1.0622 1.0372 1.0359 1.0836 1.0623 1.0837 1.0895 1.0891 1.1014 1.0944 1.0944 1.1020 1.0991 1.0995 1.0998 1.0997 1.0982 1.0987 1.0996 1.0999 1.0983 1.0870 1.0876 1.0925 1.1000 0.0005 0.0011 0.0025 0.0060 0.0062 0.0108 0.0143 0.0186 0.0346 0.0342 0.0258 0.0432 0.0305 0.0463 0.0501 0.0487 0.1108 0.0789 0.0608 0.1265 0.1280 0.1706 0.1879 0.1889 0.1953 0.2003 0.1888 0.2510 0.4042 0.3142 0.4199 0.4880 0.3928 0.4126 0.5785 0.5238 0.7648 1.0273 0.8224 0.7277 0.5756 0.5571 0.8136 0.6942 1.1338 0.9747 0.6045 0.8656 0.9927 0.7437 0.6310 0.6165 0.6654 0.7682 0.9999 0.7407 1.4233 0.7393 1.1580 1.0989 1.7403 1.4035 1.4321 1.2135 1.5954 1.7056 1.2776 1.7236 1.6347 1.7151 1.2622 1.6901 1.5947 1.4699 1.0428 1.0306 1.3136 2.2615 1.4213 1.5478 1.2191 1.1922 1.4966 1.3804 1.2241 1.2554 1.3736 1.5700 1.3822 1.5300 1.3292 1.4762 1.6660 1.4525 1.3699 1.4235 1.4023 4.9772 1.3728 1.3930 1.5891 1.4617 2.4890 1.3906 1.3278 1.4341 1.3483 1.3879 1.3472 1.4356 1.3701 1.3418 1.3533 1.3546 1.3840 1.3709 1.3783 1.7813 2.0630 9.8817 9.2818 5.2686 5.2827 5.4194 5.4633 5.4875 5.3676 5.3851 5.5381 5.4159 5.4106 5.6813 5.6279 5.7546 5.8356 5.8488 5.9275 5.9174 5.9380 6.0021 6.0556 6.0715 6.0751 6.0913 6.0931 6.1125 6.1760 6.1870 6.1915 6.2015 6.2551 6.3689 6.4736 0.0301 0.1377 0.0374 0.2315 0.0585 0.5863 1.1988 0.3171 2.3003 1.2718 0.4595 0.2693 0.0655 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