Gaussian 09 GINC-KIMIK2034 CBGUSER 000264986 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 342.28429999999975 0 1 AuxInfo=1/0/N:21,22,28,17,19,18,20,26,27,16,15,10,11,13,12,14,24,25,9,8,7,5,6,23,4,3,2,1/E:(1,2)(4,5,6,7)(8,9)(13,14,15,16)(17,18)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,22.3,23.3,24.3,25.3/rA:51ONCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s2s7;s4;s7;s5;s6;s5;s6;s9;s10s15;s11;s12;s13;s14;s17s19;s18s20;s2;s23;s23;s24;s25;s26s27;s8;s8;s9;s10;s11;s12;s13;s14;s1;s15;s16;s2;s17;s18;s19;s20;s21;s22;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-593.inp" -scrdir="/scratch/" chk=000264986.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000264986 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 22 23 23 24 24 25 25 26 26 27 27 28 3 37 8 23 40 4 5 6 7 9 11 13 12 14 8 10 29 30 15 31 16 32 17 33 18 34 19 35 20 36 16 38 39 21 41 22 42 21 43 22 44 45 46 24 25 26 47 27 48 28 49 28 50 51 1.4522 0.9808 1.4934 1.4182 1.0309 1.527 1.5285 1.5278 1.4079 1.4052 1.3989 1.4056 1.401 1.403 1.5123 1.4059 1.1162 1.1151 1.3949 1.0918 1.3941 1.0909 1.3997 1.0909 1.3981 1.0899 1.3952 1.0925 1.397 1.0908 1.3986 1.0884 1.0888 1.3969 1.089 1.3979 1.0891 1.4 1.0889 1.3988 1.089 1.0888 1.0886 1.4116 1.4173 1.395 1.0851 1.3916 1.0858 1.3975 1.0896 1.4004 1.0896 1.085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 8 8 23 1 1 1 4 4 5 3 3 7 3 3 11 3 3 12 4 4 8 2 2 2 7 7 29 4 4 15 7 7 16 5 5 17 6 6 18 5 5 19 6 6 20 9 9 16 10 10 15 11 11 21 12 12 22 13 13 21 14 14 22 17 17 19 18 18 20 2 2 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 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 37 23 40 40 4 5 6 5 6 6 7 9 9 11 13 13 12 14 14 8 10 10 7 29 30 29 30 30 15 31 31 16 32 32 17 33 33 18 34 34 19 35 35 20 36 36 16 38 38 15 39 39 21 41 41 22 42 42 21 43 43 22 44 44 19 45 45 20 46 46 24 25 25 26 47 47 27 48 48 28 49 49 28 50 50 27 51 51 110.7893 117.973 110.6277 114.0446 104.1662 106.5724 109.1225 113.3779 110.9087 112.2051 122.0601 118.8315 119.0961 122.591 117.9007 119.5058 120.4984 119.9712 119.5299 122.9715 119.4979 117.5305 108.5618 111.8487 108.6294 110.915 110.3692 106.4876 120.9526 120.1461 118.9007 120.8671 119.2932 119.8362 120.0637 120.6711 119.2649 120.1954 120.1456 119.6539 120.322 119.2883 120.3893 120.1486 120.0744 119.7759 119.8927 119.9774 120.129 119.667 120.1404 120.1925 120.2776 119.6849 120.0374 120.1516 119.7948 120.0534 120.0014 119.9717 120.0268 120.1789 119.8341 119.9867 119.8292 120.1481 120.0227 119.795 120.1108 120.0939 122.2963 118.0644 119.4335 119.6745 120.6192 119.7008 119.7766 120.1277 120.0895 120.9194 119.3697 119.7109 120.7741 119.5728 119.653 119.4163 120.3566 120.227 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 37 37 37 23 23 23 40 40 40 8 8 40 40 1 1 5 5 6 6 1 1 4 4 6 6 1 1 4 4 5 5 3 3 9 9 3 3 7 7 3 3 13 13 3 3 11 11 3 3 14 14 3 3 12 12 4 4 4 10 10 10 4 4 8 8 4 4 31 31 7 7 32 32 5 5 33 33 6 6 34 34 5 5 35 35 6 6 36 36 9 9 38 38 11 11 41 41 12 12 42 42 13 13 43 43 14 14 44 44 2 2 25 25 2 2 24 24 23 23 47 47 23 23 48 48 24 24 49 49 25 25 50 50 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 3 3 3 8 8 8 8 8 8 23 23 23 23 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 8 8 8 8 8 8 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 16 16 16 16 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 4 5 6 7 29 30 7 29 30 24 25 24 25 7 9 7 9 7 9 11 13 11 13 11 13 12 14 12 14 12 14 8 10 8 10 15 31 15 31 17 33 17 33 19 35 19 35 18 34 18 34 20 36 20 36 2 29 30 2 29 30 16 32 16 32 16 38 16 38 15 39 15 39 21 41 21 41 22 42 22 42 21 43 21 43 22 44 22 44 10 39 10 39 19 45 19 45 20 46 20 46 17 45 17 45 18 46 18 46 26 47 26 47 27 48 27 48 28 49 28 49 28 50 28 50 27 51 27 51 26 51 26 51 -167.1974 -47.0591 74.3074 -178.2902 -55.5825 61.6656 -44.4322 78.2754 -164.4764 -26.8242 158.422 -159.182 26.0642 -45.766 135.5213 -161.2077 20.0795 71.4992 -107.2135 134.9602 -44.4648 -111.0345 69.5404 15.5777 -163.8474 -24.7938 155.4704 -138.9828 41.2815 93.0846 -86.6512 -0.7741 179.3587 177.9354 -1.9319 179.8738 -0.3979 1.1223 -179.1494 -179.3007 0.4838 0.1155 179.9 179.2439 -0.9598 -0.1996 179.5968 -179.5514 1.2761 0.1856 -178.987 179.4895 -0.8993 -0.2488 179.3623 92.3698 -30.9011 -148.675 -87.7605 148.9686 31.1947 1.4191 -177.9 -178.4553 2.2256 0.2421 179.8896 -179.4895 0.158 -0.0506 -179.9651 179.2648 -0.6497 0.023 179.9352 -179.7646 0.1477 0.0268 -179.8144 179.2034 -0.6378 0.1445 -179.9842 -179.6496 0.2217 0.1 179.8875 -179.5123 0.2752 -0.7829 179.1315 179.5701 -0.5154 -0.0789 179.9371 -179.9909 0.0251 -0.1767 -179.9888 179.6641 -0.1481 -0.0049 179.9792 -179.8761 0.1079 0.1134 179.9255 -179.6738 0.1384 -173.9449 5.2069 0.7395 179.8913 174.0331 -5.056 -0.8755 -179.9646 -0.3868 179.6653 -179.5465 0.5056 0.6585 -179.5143 179.7479 -0.4248 0.16 -179.9575 -179.8923 -0.0098 -0.2979 179.8194 179.875 -0.0077 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 285 306 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 118027 LenC2= 19823 LenP2D= 61186. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 4.16D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 285 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00033 0.00268 0.00396 0.00541 0.00683 0.00905 0.00927 0.01013 0.01402 0.01454 0.01797 0.01899 0.01939 0.01994 0.02022 0.02053 0.02061 0.02069 0.02073 0.02089 0.02092 0.02095 0.02096 0.02101 0.02104 0.02107 0.02109 0.02110 0.02113 0.02115 0.02116 0.02118 0.02124 0.02124 0.02126 0.02129 0.02137 0.02142 0.02148 0.02158 0.02172 0.02272 0.02428 0.02776 0.05331 0.06069 0.06643 0.08870 0.09826 0.10151 0.13182 0.15168 0.15532 0.15761 0.15909 0.15992 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16003 0.16005 0.16014 0.16019 0.16046 0.16058 0.16135 0.19067 0.20672 0.21818 0.21942 0.21996 0.22001 0.22002 0.22016 0.22027 0.22195 0.22409 0.22931 0.23499 0.23595 0.23878 0.24468 0.25055 0.25464 0.26348 0.28111 0.29774 0.30465 0.31301 0.31901 0.32004 0.32682 0.33231 0.34550 0.34666 0.34722 0.34745 0.34780 0.34857 0.34869 0.34907 0.34922 0.34930 0.34935 0.34952 0.34955 0.34977 0.34993 0.35072 0.35297 0.35367 0.35434 0.36031 0.39570 0.40905 0.41178 0.41572 0.41723 0.41747 0.41816 0.42126 0.42819 0.43360 0.44263 0.44628 0.44973 0.45227 0.45346 0.45664 0.45749 0.45790 0.45853 0.45878 0.45995 0.46027 0.46174 0.46403 0.46733 0.48783 0.51403 0.68140 RFO step: Lambda=-1.33174146D-08. 1 2 0.00057537 0.00000021 0.00000096 0.00000095 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 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 2.83797 1.87359 2.77760 2.63887 1.93283 2.92387 2.92576 2.92510 2.70370 2.67991 2.67542 2.68972 2.67586 2.67997 2.89272 2.67875 2.09371 2.08623 2.66676 2.06782 2.66532 2.07234 2.67370 2.06754 2.67041 2.06880 2.66436 2.06943 2.66946 2.07028 2.66651 2.07036 2.07030 2.66831 2.07060 2.67131 2.07075 2.67514 2.07071 2.67209 2.07083 2.07057 2.07045 2.69998 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2.09676 2.09049 2.09594 2.09853 2.08859 2.09605 2.08496 2.09920 2.09903 2.08367 2.09944 2.10005 2.15250 2.07304 2.05751 2.10217 2.10455 2.07636 2.11110 2.07773 2.09428 2.11734 2.07480 2.09100 2.10977 2.08005 2.09335 2.06837 2.10769 2.10711 -2.74658 -0.65154 1.45652 2.63988 -1.47832 0.57565 -0.91790 1.24708 -2.98213 -0.11532 3.04365 -2.82223 0.33674 -0.87427 2.30454 -2.88324 0.29557 1.19761 -1.90676 2.27165 -0.83451 -2.01492 1.16212 0.18025 -2.92590 -0.42410 2.76304 -2.43967 0.74747 1.62491 -1.47113 0.00171 3.14027 3.10636 -0.03828 3.12883 -0.01829 0.02353 -3.12359 -3.10470 0.03077 0.00123 3.13670 3.10661 -0.04389 -0.00121 3.13147 -3.09826 0.08013 -0.00159 -3.10639 3.09806 -0.05909 0.00095 3.12698 1.58202 -0.58855 -2.63001 -1.55657 2.55604 0.51458 0.02583 -3.11510 -3.11858 0.02367 0.00529 -3.13984 -3.13079 0.00727 0.00282 3.13672 -3.13944 -0.00555 0.00003 3.13769 -3.13547 0.00220 0.00337 -3.13045 3.10831 -0.02551 -0.00007 3.13997 -3.13265 0.00739 -0.00207 3.13439 -3.12809 0.00837 -0.01852 3.13080 3.12663 -0.00723 -0.00132 3.13923 -3.13897 0.00159 -0.00443 -3.13722 3.12936 -0.00342 0.00134 -3.13921 -3.13870 0.00393 0.00379 3.13657 -3.13265 0.00013 -3.10893 0.04851 0.01543 -3.11031 3.11626 -0.01184 -0.00891 -3.13701 -0.01096 3.14040 3.11504 -0.01679 -0.00238 -3.13919 3.12560 -0.01121 -0.00056 -3.13759 3.13118 -0.00586 0.00720 -3.13894 -3.13921 -0.00217 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000005 0.003135 0.000575 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.560968e-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 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 22 23 23 24 24 25 25 26 26 27 27 28 3 37 8 23 40 4 5 6 7 9 11 13 12 14 8 10 29 30 15 31 16 32 17 33 18 34 19 35 20 36 16 38 39 21 41 22 42 21 43 22 44 45 46 24 25 26 47 27 48 28 49 28 50 51 1.5018 0.9915 1.4698 1.3964 1.0228 1.5472 1.5482 1.5479 1.4307 1.4181 1.4158 1.4233 1.416 1.4182 1.5308 1.4175 1.1079 1.104 1.4112 1.0942 1.4104 1.0966 1.4149 1.0941 1.4131 1.0948 1.4099 1.0951 1.4126 1.0955 1.4111 1.0956 1.0956 1.412 1.0957 1.4136 1.0958 1.4156 1.0958 1.414 1.0958 1.0957 1.0956 1.4288 1.4316 1.4119 1.0947 1.4067 1.0977 1.4134 1.0969 1.4174 1.0968 1.0949 -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 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 3 8 8 23 1 1 1 4 4 5 3 3 7 3 3 11 3 3 12 4 4 8 2 2 2 7 7 29 4 4 15 7 7 16 5 5 17 6 6 18 5 5 19 6 6 20 9 9 16 10 10 15 11 11 21 12 12 22 13 13 21 14 14 22 17 17 19 18 18 20 2 2 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 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 37 23 40 40 4 5 6 5 6 6 7 9 9 11 13 13 12 14 14 8 10 10 7 29 30 29 30 30 15 31 31 16 32 32 17 33 33 18 34 34 19 35 35 20 36 36 16 38 38 15 39 39 21 41 41 22 42 42 21 43 43 22 44 44 19 45 45 20 46 46 24 25 25 26 47 47 27 48 48 28 49 49 28 50 50 27 51 51 107.9833 124.9956 112.9131 117.8369 104.8358 106.0196 110.0817 113.23 110.776 111.5471 121.3972 119.6542 118.9149 123.2704 118.0203 118.679 121.0916 120.1345 118.7237 124.3233 118.5664 117.1101 111.2618 111.3125 108.3906 110.7477 107.7278 107.218 121.6534 119.3251 119.0208 122.1047 118.3147 119.5805 120.5386 119.909 119.5515 120.693 119.8375 119.4362 120.7783 119.0437 120.1761 120.6891 119.596 119.709 119.5844 119.8777 120.5376 119.14 120.2624 120.5961 120.4096 119.5511 120.0389 120.2717 119.6801 120.0467 120.1352 119.7754 120.0893 120.2374 119.665 120.0969 119.4593 120.2742 120.2665 119.3847 120.2885 120.3249 123.3296 118.7785 117.8846 120.4458 120.5826 118.9656 120.9587 119.0452 119.9916 121.3163 118.8764 119.8049 120.8812 119.1764 119.9419 118.5077 120.7616 120.7301 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 37 37 37 23 23 23 40 40 40 8 8 40 40 1 1 5 5 6 6 1 1 4 4 6 6 1 1 4 4 5 5 3 3 9 9 3 3 7 7 3 3 13 13 3 3 11 11 3 3 14 14 3 3 12 12 4 4 4 10 10 10 4 4 8 8 4 4 31 31 7 7 32 32 5 5 33 33 6 6 34 34 5 5 35 35 6 6 36 36 9 9 38 38 11 11 41 41 12 12 42 42 13 13 43 43 14 14 44 44 2 2 25 25 2 2 24 24 23 23 47 47 23 23 48 48 24 24 49 49 25 25 50 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 3 3 3 8 8 8 8 8 8 23 23 23 23 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 8 8 8 8 8 8 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 16 16 16 16 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 4 5 6 7 29 30 7 29 30 24 25 24 25 7 9 7 9 7 9 11 13 11 13 11 13 12 14 12 14 12 14 8 10 8 10 15 31 15 31 17 33 17 33 19 35 19 35 18 34 18 34 20 36 20 36 2 29 30 2 29 30 16 32 16 32 16 38 16 38 15 39 15 39 21 41 21 41 22 42 22 42 21 43 21 43 22 44 22 44 10 39 10 39 19 45 19 45 20 46 20 46 17 45 17 45 18 46 18 46 26 47 26 47 27 48 27 48 28 49 28 49 28 50 28 50 27 51 27 51 26 51 26 -157.3462 -37.3091 83.475 151.2323 -84.7229 32.9581 -52.595 71.4498 -170.8692 -6.6522 174.3548 -161.7671 19.2399 -50.0877 132.0464 -165.198 16.9361 68.6235 -109.2424 130.1542 -47.8168 -115.444 66.585 10.3233 -167.6478 -24.2973 158.313 -139.7828 42.8275 93.1067 -84.283 0.0948 179.9244 177.976 -2.1943 179.2677 -1.0493 1.3488 -178.9682 -177.888 1.7602 0.0704 179.7186 177.9973 -2.5152 -0.0691 179.4184 -177.5166 4.5931 -0.0909 -177.9811 177.5054 -3.3864 0.0543 179.1625 90.6579 -33.7064 -150.6695 -89.174 146.4617 29.4986 1.481 -178.4801 -178.677 1.3618 0.3033 -179.8972 -179.3806 0.4188 0.1617 179.7216 -179.8777 -0.3177 0.0014 179.7771 -179.648 0.1277 0.1928 -179.362 178.0914 -1.4633 -0.0041 179.9078 -179.4859 0.4261 -0.1193 179.5865 -179.2264 0.4793 -1.0617 179.3798 179.1402 -0.4183 -0.0754 179.8665 -179.8501 0.0918 -0.2541 -179.7508 179.299 -0.1976 0.0766 -179.8653 -179.835 0.223 0.2177 179.7141 -179.4868 0.0096 -178.124 2.7745 0.8774 -178.224 178.5407 -0.6874 -0.5074 -179.7355 -0.6246 179.9338 178.4912 -0.9503 -0.1317 -179.8618 179.0891 -0.641 -0.0279 -179.7689 179.4085 -0.3325 0.4049 -179.854 -179.867 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 342.28429999999975 AuxInfo=1/0/N:21,22,28,17,19,18,20,26,27,16,15,10,11,13,12,14,24,25,9,8,7,5,6,23,4,3,2,1/E:(1,2)(4,5,6,7)(8,9)(13,14,15,16)(17,18)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,22.3,23.3,24.3,25.3/rA:51ONCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s2s7;s4;s7;s5;s6;s5;s6;s9;s10s15;s11;s12;s13;s14;s17s19;s18s20;s2;s23;s23;s24;s25;s26s27;s8;s8;s9;s10;s11;s12;s13;s14;s1;s15;s16;s2;s17;s18;s19;s20;s21;s22;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2388061 0.1216945 0.1158239 -9.91712 -9.91642 -9.91476 -9.91130 -9.91109 -9.91087 -9.91056 -9.90926 -9.90888 -9.90873 -9.90868 -9.90850 -9.90798 -9.90580 -9.90237 -9.90201 -9.90071 -9.89957 -9.88399 -9.88375 -9.87950 -9.87776 -9.87417 -0.95897 -0.83167 -0.80073 -0.78889 -0.78532 -0.75058 -0.72943 -0.69816 -0.68960 -0.68563 -0.68330 -0.67903 -0.66085 -0.64665 -0.62155 -0.59744 -0.56142 -0.56114 -0.55545 -0.54358 -0.53967 -0.52775 -0.51969 -0.51004 -0.49033 -0.48209 -0.46663 -0.45654 -0.44432 -0.42884 -0.42209 -0.41713 -0.40990 -0.40657 -0.40378 -0.39889 -0.39615 -0.38711 -0.38388 -0.38290 -0.38086 -0.37556 -0.36404 -0.36001 -0.35650 -0.34118 -0.33711 -0.33297 -0.32742 -0.32390 -0.32098 -0.31495 -0.30920 -0.30762 -0.30400 -0.29919 -0.29399 -0.28285 -0.28115 -0.25070 -0.24192 -0.23788 -0.23528 -0.22926 -0.22734 -0.22361 -0.21956 -0.20881 -0.15118 -0.05354 -0.04862 -0.04544 -0.04028 -0.03526 -0.03114 -0.01556 0.00017 0.03949 0.08308 0.08815 0.09044 0.09245 0.09341 0.10274 0.10684 0.11450 0.11820 0.12492 0.12891 0.12928 0.13021 0.13396 0.13560 0.13811 0.14723 0.15040 0.15159 0.15395 0.15730 0.15819 0.16188 0.16472 0.16906 0.17727 0.18266 0.18842 0.19861 0.20557 0.20815 0.21409 0.21666 0.22359 0.23162 0.23419 0.24032 0.24303 0.25035 0.25368 0.25839 0.26582 0.26621 0.27064 0.27806 0.27817 0.28492 0.28768 0.29156 0.29278 0.29837 0.30127 0.30881 0.30940 0.31546 0.32140 0.32563 0.33332 0.33888 0.34222 0.34408 0.35019 0.35513 0.35720 0.35993 0.36109 0.36592 0.37170 0.37340 0.37494 0.37579 0.38244 0.38484 0.38858 0.39603 0.39839 0.40240 0.40534 0.40631 0.41146 0.41308 0.42106 0.42231 0.42626 0.42724 0.43446 0.43811 0.44195 0.44911 0.45102 0.45811 0.45973 0.46857 0.47029 0.48102 0.49293 0.49683 0.49762 0.50267 0.50731 0.51140 0.52070 0.52483 0.52690 0.53645 0.55156 0.56143 0.56365 0.57679 0.58447 0.58882 0.60037 0.61464 0.62229 0.62877 0.63338 0.63570 0.64109 0.64864 0.65023 0.65845 0.66257 0.66628 0.67554 0.67730 0.68472 0.69065 0.69934 0.71579 0.72157 0.73949 0.74542 0.75280 0.76944 0.77795 0.78366 0.82886 0.84484 0.85462 0.87414 0.88996 0.90229 0.91046 0.91515 0.91952 0.92487 0.93277 0.93597 0.93661 0.94484 0.96929 0.97966 0.98917 0.99505 1.00022 1.01702 1.02724 1.03321 1.04870 1.05806 1.07085 1.08338 1.09009 1.10908 1.11438 1.13564 1.14418 1.15923 1.16073 1.17033 1.19434 1.20008 1.20478 1.22947 1.23579 1.24418 1.27336 1.30454 1.31371 1.32267 1.35596 1.37034 1.38951 1.40239 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AuxInfo=1/0/N:21,22,28,17,19,18,20,26,27,16,15,10,11,13,12,14,24,25,9,8,7,5,6,23,4,3,2,1/E:(1,2)(4,5,6,7)(8,9)(13,14,15,16)(17,18)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,22.3,23.3,24.3,25.3/rA:51ONCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s2s7;s4;s7;s5;s6;s5;s6;s9;s10s15;s11;s12;s13;s14;s17s19;s18s20;s2;s23;s23;s24;s25;s26s27;s8;s8;s9;s10;s11;s12;s13;s14;s1;s15;s16;s2;s17;s18;s19;s20;s21;s22;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2490358 0.1106273 0.1029777 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= 306 307 308 309 309 MxSgAt= 51 MxSgA2= 51. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 118027 LenC2= 19508 LenP2D= 59976. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 4.82D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 309 309 309 310 310 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1132.57502016056 -1132.72836344348 -0.153343282917 -1132.95795777632 -0.229594332840 -1132.96803590127 -0.010078124956 -1132.98924686966 -0.021210968383 -1132.99152475125 -0.002277881597 -1132.99156063779 -0.000035886535 -1132.99157502974 -0.000014391951 -1132.99125337827 0.000321651470 -1132.99127428441 -0.000020906138 -1132.99127175037 0.000002534039 -1132.99127465370 -0.000002903332 -1132.99127473841 -0.000000084707 -1132.99127474020 -0.000000001792 -1132.99127474059 -0.000000000386 -1132.99127474066 -0.000000000070 -1132.99127474068 -0.000000000025 -1132.99127474 17 1.128203956675e+03 -7.576099468877e+03 2.843937519539e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 341392 IEndB= 341392 NGot= 939524096 MDV= 939305947 LenX= 939305947 LenY= 939199230 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. -1.59874147e+00 3.16770791e-01 3.29595580e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.020200991 -0.010753550 0.008250196 0.001278533 0.014568232 0.001097598 -0.002898168 0.003715045 -0.000842348 -0.009448709 -0.001931430 0.003662706 0.003031712 0.004249642 -0.007052471 -0.001054546 -0.005833118 -0.002871212 0.010489976 0.008407453 -0.004242087 0.007784017 0.000507539 0.001836731 -0.007545091 -0.000199089 0.003637753 0.004847555 0.000590629 -0.000922754 -0.003826474 0.008238751 -0.002752965 0.001738841 -0.001448611 0.006055536 0.007650609 -0.006611590 -0.000322703 -0.004608506 -0.003811998 -0.003819909 -0.007086760 -0.005291038 -0.004622740 -0.000396534 -0.007386815 -0.009275978 -0.007988020 0.005416292 0.001448663 0.004827337 0.005795985 0.006923666 0.001460650 -0.008488194 0.004046687 -0.005565936 0.003497954 -0.007668468 -0.008392251 -0.003857573 0.006573837 -0.000844502 0.010839598 -0.002323629 -0.014658921 -0.017173204 -0.006337512 -0.004385650 0.000927714 -0.003359015 -0.001616125 0.000436596 -0.001259520 0.004741995 0.008145247 -0.003573865 0.004099170 -0.003976220 0.009537491 0.009832124 0.003556465 0.003045685 0.003231715 -0.004585485 -0.001205151 -0.003964788 -0.004675727 0.003042884 -0.000778521 0.000331945 0.001557836 0.003082015 0.001254302 -0.001024325 0.000824743 0.001663415 -0.001208665 0.002686748 0.000480590 0.002015935 0.001165744 -0.000723722 -0.000551365 -0.000687043 -0.002279775 -0.001746007 -0.002279244 0.001847712 0.007535820 -0.004023105 -0.002461315 -0.001626678 0.000241931 -0.002588134 -0.004087439 0.002386266 0.002724841 -0.003064608 -0.003810667 0.002488145 0.000825800 0.002222593 0.002966096 0.002532178 0.000438303 -0.004177285 0.002036463 -0.002434264 0.001528375 -0.003674822 -0.003609117 -0.001550058 0.002869096 -0.000055856 0.004824692 -0.000995243 -0.002360554 0.003042362 -0.004408656 -0.004172625 -0.005995725 0.002220574 0.002038833 0.003679684 -0.002240306 0.001821677 -0.002167882 0.003992381 0.006367900 0.002242235 0.002334928 0.020200991 0.005173817 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1133.00309069574 -1133.00311329831 -0.000022602574 -1133.00311289000 0.000000408307 -1133.00311345052 -0.000000560521 -1133.00311346846 -0.000000017942 -1133.00311347214 -0.000000003675 -1133.00311347234 -0.000000000198 -1133.00311347236 -0.000000000025 -1133.00311347237 -0.000000000003 -1133.00311347 9 1.127009853398e+03 -7.477942384164e+03 2.795532703752e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 341392 IEndB= 341392 NGot= 939524096 MDV= 939305947 LenX= 939305947 LenY= 939199230 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. (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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-9.917330 -9.916995 -9.916853 -9.915392 -9.914996 -9.913754 -9.913675 -9.913121 -9.912136 -9.910823 -9.907762 -9.907447 -9.905822 -9.904269 -9.885032 -9.884852 -9.879828 -9.878912 -9.874515 -0.944272 -0.835253 -0.795194 -0.783006 -0.779087 -0.742071 -0.725574 -0.696224 -0.687222 -0.681848 -0.681200 -0.676096 -0.652998 -0.645883 -0.618807 -0.598001 -0.560436 -0.558192 -0.553036 -0.542496 -0.537010 -0.526608 -0.518495 -0.507543 -0.483630 -0.477238 -0.463961 -0.456327 -0.443637 -0.428600 -0.422682 -0.416586 -0.410041 -0.407179 -0.405610 -0.399143 -0.396254 -0.385292 -0.383187 -0.380457 -0.378614 -0.373215 -0.367565 -0.359377 -0.351946 -0.339967 -0.337014 -0.329396 -0.327945 -0.321680 -0.321282 -0.315356 -0.308853 -0.307483 -0.303925 -0.299786 -0.295239 -0.288654 -0.277363 -0.250265 -0.242424 -0.239062 -0.234799 -0.230438 -0.227482 -0.224502 -0.220576 -0.203091 -0.145941 -0.059273 -0.054396 -0.049060 -0.044895 -0.040130 -0.035472 -0.015319 0.003082 0.037991 0.071735 0.082676 0.083502 0.088492 0.091619 0.099898 0.103097 0.110738 0.116297 0.121115 0.123852 0.126595 0.127477 0.130189 0.132044 0.134975 0.142789 0.146511 0.149707 0.150927 0.153171 0.153739 0.158648 0.159478 0.163362 0.169907 0.179145 0.183263 0.188908 0.197226 0.199627 0.209363 0.211452 0.218902 0.228772 0.232093 0.234181 0.236684 0.246772 0.248426 0.252179 0.258832 0.263724 0.266570 0.270689 0.275027 0.277604 0.282923 0.290114 0.293340 0.294189 0.297069 0.303698 0.305440 0.314358 0.315734 0.323004 0.329395 0.336130 0.338327 0.345392 0.346686 0.349861 0.352496 0.353254 0.356284 0.359075 0.366363 0.368618 0.371148 0.375629 0.378855 0.381327 0.385837 0.386666 0.393302 0.398551 0.400415 0.401665 0.405639 0.414402 0.417492 0.419441 0.422008 0.424894 0.429172 0.433380 0.434664 0.441757 0.443628 0.450150 0.456319 0.457186 0.462650 0.469845 0.481466 0.485336 0.487612 0.494665 0.497657 0.503073 0.510564 0.514218 0.522999 0.527120 0.536405 0.547006 0.554148 0.567098 0.576116 0.582297 0.593526 0.606181 0.609058 0.613740 0.621430 0.626711 0.628712 0.633680 0.642164 0.646663 0.653315 0.662820 0.665651 0.673993 0.676391 0.688344 0.690847 0.703908 0.719148 0.730336 0.735331 0.746283 0.756259 0.767721 0.772081 0.808893 0.837476 0.849577 0.862399 0.880247 0.895170 0.906891 0.909393 0.918866 0.925247 0.927651 0.931368 0.936999 0.942232 0.964338 0.974685 0.982253 0.988749 1.000792 1.005160 1.015923 1.029742 1.039613 1.054229 1.064374 1.072619 1.088949 1.101229 1.114683 1.128757 1.134976 1.153846 1.159494 1.168760 1.184674 1.193917 1.198425 1.224673 1.236393 1.245189 1.267397 1.296399 1.299727 1.308864 1.344558 1.362677 1.369544 1.396543 1.419983 1.440815 1.496285 1.501921 1.514995 1.527593 1.607569 1.803668 22.283608 22.316317 22.386693 22.391816 22.544284 22.552973 22.557628 22.569537 22.571533 22.576532 22.576835 22.589695 22.650093 22.655933 22.657735 22.675296 22.676489 22.682403 22.688540 22.697525 22.723838 22.754722 22.772513 22.777527 22.792878 22.805137 31.574909 41.557427 29.117094 22.045844 15.958545 15.953780 15.957570 15.953601 15.956577 15.953886 15.955742 15.955582 15.955692 15.953992 15.954141 15.954077 15.955721 15.955272 15.956257 15.954409 15.953973 15.955088 15.955759 15.953745 15.954094 15.956459 15.956299 15.955273 15.955406 15.956459 2.467688 1.807616 1.539342 1.492199 1.500252 1.522462 1.606500 1.582851 1.595459 1.610275 1.646317 1.645801 1.588360 1.670676 1.673538 1.580876 1.443591 1.443267 1.459232 1.511901 1.445953 1.495831 1.502408 1.525031 1.216622 1.008405 1.172231 1.215491 1.333372 1.310816 1.383626 1.333097 1.319400 1.368655 1.396524 1.400563 1.345130 1.282400 1.208163 1.226381 1.226702 1.247164 1.343515 1.437971 1.202906 1.356271 1.269501 1.108841 1.200746 1.075799 1.437708 1.334713 1.366373 1.334269 1.456862 1.408288 1.408656 1.664126 1.373285 1.819270 1.193423 1.169668 1.205803 1.319826 1.443030 1.305501 1.263161 1.123582 1.529327 1.403029 1.422676 1.425888 1.502345 1.443681 1.464692 1.345833 1.541728 1.544092 1.734181 1.662644 1.531140 1.307149 1.196775 1.297198 1.356134 1.514698 1.212052 1.155036 1.269129 1.539870 1.217687 1.227156 1.226109 1.197076 1.266790 1.292749 1.326894 1.241206 1.351531 1.405675 1.303340 1.334869 1.283591 1.438681 1.546224 1.395592 1.544049 1.598604 1.659262 1.232642 1.065026 1.125364 1.081530 1.608130 1.239421 1.311081 1.176607 1.244836 1.198245 1.284312 1.303181 1.361373 1.551489 1.512997 1.508281 1.553576 1.318933 1.305682 1.491878 1.682030 1.514088 1.358380 1.552573 1.444327 1.476028 1.676586 1.639702 1.787000 1.615462 1.923240 1.864188 1.596801 1.594455 1.457042 1.702663 1.640449 1.746216 1.627058 1.508051 1.781490 1.676455 1.849876 1.647873 1.624314 1.869253 1.841075 1.973967 1.776680 1.879658 1.743453 2.034917 1.811439 1.879591 1.969161 1.985149 1.980872 1.975815 1.834147 1.938150 1.885502 2.040325 2.324881 1.954726 2.051579 2.191424 2.140807 1.929401 1.644724 1.986168 2.043627 2.196579 1.774757 2.018062 1.999170 2.035270 1.968917 2.074839 1.985475 2.220957 1.914365 2.300035 2.668321 2.401537 2.876433 2.270623 2.328058 2.530191 2.696797 3.460540 1.968449 1.989663 1.933769 2.291477 2.101795 2.298764 2.205327 2.687306 2.672338 2.734640 2.490915 2.292476 2.202614 2.434173 2.388718 2.461358 2.435234 2.785429 2.753400 2.781159 2.830812 2.931923 2.915825 2.931250 2.869090 2.860455 2.944515 2.904143 2.853279 2.919359 2.886588 2.902342 2.837041 2.942522 2.977583 2.960101 2.930560 2.983678 3.017593 2.953297 2.989136 2.862835 2.785597 2.726380 2.718063 2.714009 2.672959 2.805975 2.672894 2.690248 2.607907 2.622155 2.763191 2.765180 2.864803 2.808204 2.760761 2.804190 2.936290 2.817793 2.833273 3.059721 2.950264 3.107256 3.426635 2.921279 2.916646 2.962987 2.963443 3.825396 5.013923 57.409368 57.410676 57.406762 57.406326 57.407601 57.411713 57.406562 57.408313 57.407192 57.408716 57.405663 57.403980 57.399465 57.398689 57.390907 57.402344 57.396807 57.397559 57.398542 57.396176 57.394221 57.394084 57.382488 57.386327 57.380928 57.390054 80.070613 105.845877 1.127009853398D+03 PT14638.700S Mon Mar 5 18:34:37 2018 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 1 O 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 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 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13228 0.85944 0.93545 0.93939 1.12338 1.30731 1.03398 0.38884 0.50847 0.25229 1.15928 0.83095 0.82709 0.79310 0.96268 1.05027 1.05272 0.12643 0.31150 0.26971 1.17438 0.81349 0.73280 0.67105 0.77671 0.91257 0.86093 0.01333 0.03832 0.09406 1.17433 0.81370 0.75148 0.41674 0.91698 0.82723 0.86494 -0.09910 0.08844 -0.02429 1.17435 0.81373 0.74979 0.42958 0.88993 0.89679 0.81990 -0.07203 -0.10576 0.13183 1.17435 0.81373 0.75054 0.42776 0.83092 0.89799 0.87652 0.10045 -0.15206 -0.12851 1.17433 0.81371 0.75283 0.41527 0.89858 0.82403 0.88226 -0.16057 0.05092 0.01770 1.17427 0.81403 0.72286 0.77308 0.85836 0.88788 0.90203 0.09772 0.17367 0.14951 1.17434 0.81392 0.75208 0.54430 0.92602 0.81925 0.89226 0.22771 0.15789 0.07760 1.17436 0.81394 0.75454 0.54802 0.92683 0.82139 0.88048 0.18685 0.15105 0.14319 1.17435 0.81393 0.75219 0.55587 0.89068 0.91800 0.82529 0.06365 0.22035 0.16632 1.17434 0.81398 0.74942 0.53502 0.83062 0.92648 0.87803 0.21054 0.06420 0.22302 1.17435 0.81395 0.75144 0.52714 0.91680 0.89178 0.82208 0.20239 0.13744 0.13026 1.17433 0.81393 0.75104 0.54639 0.82301 0.93837 0.87599 0.24100 0.06018 0.17864 1.17437 0.81409 0.75327 0.53537 0.92022 0.82643 0.88036 0.08814 0.20300 0.07690 1.17438 0.81410 0.75469 0.52975 0.90723 0.82551 0.89124 -0.00209 0.19139 0.16878 1.17438 0.81408 0.75434 0.52542 0.90846 0.89650 0.81817 0.16679 0.05575 0.14322 1.17438 0.81409 0.75488 0.52549 0.81853 0.93068 0.87285 0.18168 0.06621 0.10660 1.17438 0.81409 0.75385 0.52880 0.89080 0.90953 0.82389 0.00437 0.16764 0.18089 1.17438 0.81407 0.75446 0.52696 0.81857 0.92530 0.87905 0.19239 -0.00694 0.16716 1.17439 0.81412 0.75567 0.53215 0.90293 0.89126 0.82534 0.10315 0.04200 0.19851 1.17439 0.81412 0.75480 0.53308 0.81292 0.94409 0.86430 0.14449 0.13430 0.06947 1.17442 0.81406 0.77116 0.31319 0.83577 0.86319 0.87086 -0.01604 -0.03082 -0.02464 1.17428 0.81413 0.74784 0.50147 0.89809 0.87086 0.88552 0.07067 0.16917 0.21365 1.17430 0.81412 0.74711 0.52601 0.89819 0.87593 0.87204 0.15319 0.22235 0.16352 1.17439 0.81409 0.75465 0.51714 0.88912 0.86293 0.86613 0.07296 0.19138 0.09734 1.17440 0.81413 0.75707 0.49640 0.88748 0.85702 0.87371 0.04633 0.11726 0.18531 1.17434 0.81420 0.75021 0.50740 0.90395 0.86228 0.87076 0.18246 0.11265 0.09902 0.51048 0.23061 0.51387 0.28210 0.51728 0.21400 0.51804 0.22936 0.51625 0.21910 0.51945 0.26003 0.51500 0.20709 0.51793 0.21240 0.48845 0.15651 0.51961 0.24660 0.51927 0.24866 0.49183 0.20377 0.51904 0.24813 0.51887 0.24877 0.51906 0.24680 0.51914 0.24852 0.51894 0.24697 0.51899 0.24752 0.52178 0.24624 0.52081 0.25267 0.52057 0.25931 0.52048 0.25934 0.52124 0.25255 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 O 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 H H H H H H H H H H H H H H H H H H H H H H H -0.480833 -0.383726 -0.087627 0.269548 0.271910 0.408301 0.330940 -0.553428 -0.385370 -0.400651 -0.380639 -0.405655 -0.367632 -0.402871 -0.272163 -0.254968 -0.257097 -0.245405 -0.248246 -0.245386 -0.239516 -0.245966 0.428858 -0.345682 -0.446776 -0.240122 -0.209115 -0.277259 0.258907 0.204031 0.268720 0.252603 0.264646 0.220527 0.277908 0.269666 0.355042 0.233789 0.232075 0.304400 0.232825 0.232360 0.234147 0.232341 0.234086 0.233492 0.231976 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0.10310 0.11074 0.11630 0.12111 0.12385 0.12659 0.12748 0.13019 0.13204 0.13498 0.14279 0.14651 0.14971 0.15093 0.15317 0.15374 0.15865 0.15948 0.16336 0.16991 0.17915 0.18326 0.18891 0.19723 0.19963 0.20936 0.21145 0.21890 0.22877 0.23209 0.23418 0.23668 0.24677 0.24843 0.25218 0.25883 0.26372 0.26657 0.27069 0.27503 0.27760 0.28292 0.29011 0.29334 0.29419 0.29707 0.30370 0.30544 0.31436 0.31573 0.32300 0.32939 0.33613 0.33833 0.34539 0.34669 0.34986 0.35250 0.35325 0.35628 0.35908 0.36636 0.36862 0.37115 0.37563 0.37885 0.38133 0.38584 0.38667 0.39330 0.39855 0.40041 0.40167 0.40564 0.41440 0.41749 0.41944 0.42201 0.42489 0.42917 0.43338 0.43466 0.44176 0.44363 0.45015 0.45632 0.45719 0.46265 0.46984 0.48147 0.48534 0.48761 0.49466 0.49766 0.50307 0.51056 0.51422 0.52300 0.52712 0.53640 0.54701 0.55415 0.56710 0.57612 0.58230 0.59353 0.60618 0.60906 0.61374 0.62143 0.62671 0.62871 0.63368 0.64216 0.64666 0.65331 0.66282 0.66565 0.67399 0.67639 0.68834 0.69085 0.70391 0.71915 0.73034 0.73533 0.74628 0.75626 0.76772 0.77208 0.80889 0.83748 0.84958 0.86240 0.88025 0.89517 0.90689 0.90939 0.91887 0.92525 0.92765 0.93137 0.93700 0.94223 0.96434 0.97469 0.98225 0.98875 1.00079 1.00516 1.01592 1.02974 1.03961 1.05423 1.06437 1.07262 1.08895 1.10123 1.11468 1.12876 1.13498 1.15385 1.15949 1.16876 1.18467 1.19392 1.19843 1.22467 1.23639 1.24519 1.26740 1.29640 1.29973 1.30886 1.34456 1.36268 1.36954 1.39654 1.41998 1.44081 1.49628 1.50192 1.51500 1.52759 1.60757 1.80367 22.28361 22.31632 22.38669 22.39182 22.54428 22.55297 22.55763 22.56954 22.57153 22.57653 22.57684 22.58970 22.65009 22.65593 22.65773 22.67530 22.67649 22.68240 22.68854 22.69753 22.72384 22.75472 22.77251 22.77753 22.79288 22.80514 31.57491 41.55743 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13235 0.85939 0.94030 0.94630 1.11729 1.32829 0.98778 0.41159 0.52734 0.23618 1.15910 0.83118 0.81420 0.74727 0.94748 1.12976 1.04037 0.09254 0.38938 0.25781 1.17447 0.81352 0.72894 0.71112 0.77906 0.90282 0.82649 0.01645 0.03314 0.07713 1.17438 0.81377 0.74978 0.44690 0.90263 0.82934 0.85154 -0.10258 0.07008 -0.00481 1.17440 0.81379 0.74753 0.45909 0.88489 0.89203 0.80570 -0.08618 -0.09821 0.17171 1.17440 0.81378 0.74915 0.45780 0.81265 0.88809 0.88183 0.14535 -0.15251 -0.15458 1.17439 0.81375 0.75308 0.43424 0.88655 0.82427 0.86714 -0.15528 0.03788 0.03343 1.17424 0.81407 0.72261 0.76476 0.86871 0.89976 0.89209 0.09395 0.17141 0.13121 1.17437 0.81396 0.75170 0.56135 0.92189 0.82069 0.87802 0.22744 0.15266 0.07450 1.17439 0.81397 0.75399 0.56098 0.91848 0.82446 0.86912 0.18877 0.14514 0.14071 1.17438 0.81396 0.75267 0.57056 0.88889 0.91875 0.80647 0.04478 0.21549 0.18073 1.17437 0.81400 0.74964 0.55290 0.81191 0.91706 0.88737 0.22390 0.05357 0.22893 1.17438 0.81397 0.75134 0.54136 0.91979 0.88939 0.80360 0.18954 0.13218 0.15034 1.17437 0.81396 0.75077 0.56048 0.80227 0.93272 0.88363 0.23379 0.06589 0.17236 1.17440 0.81412 0.75318 0.54491 0.91039 0.83023 0.86838 0.06981 0.20525 0.09508 1.17441 0.81412 0.75456 0.54294 0.89799 0.82808 0.88027 0.01197 0.17864 0.17136 1.17441 0.81411 0.75428 0.53643 0.90955 0.89412 0.80126 0.15324 0.04659 0.16405 1.17442 0.81413 0.75483 0.53432 0.79825 0.92524 0.88017 0.19277 0.06846 0.08939 1.17441 0.81412 0.75368 0.53929 0.89008 0.90900 0.80683 -0.00404 0.16451 0.19636 1.17441 0.81410 0.75438 0.53658 0.79979 0.91583 0.88888 0.21310 -0.01528 0.15564 1.17443 0.81414 0.75569 0.54487 0.90564 0.88831 0.80647 0.10356 0.03846 0.20527 1.17442 0.81415 0.75474 0.54540 0.79399 0.93847 0.86975 0.17303 0.12809 0.05206 1.17443 0.81413 0.77019 0.30186 0.83744 0.85028 0.87483 -0.05694 0.00207 -0.01394 1.17431 0.81419 0.74523 0.51778 0.91098 0.85311 0.87129 0.06984 0.20190 0.21119 1.17433 0.81416 0.74527 0.53535 0.91132 0.85370 0.86398 0.12216 0.22200 0.18728 1.17443 0.81413 0.75529 0.52477 0.91014 0.83362 0.85358 0.02772 0.19279 0.13955 1.17443 0.81416 0.75689 0.50903 0.90995 0.83017 0.85840 0.00882 0.16478 0.17226 1.17437 0.81424 0.74863 0.52057 0.92150 0.84125 0.85538 0.15972 0.14348 0.10330 0.51423 0.23124 0.51669 0.27983 0.51564 0.22077 0.51588 0.24361 0.51401 0.22406 0.51572 0.24811 0.51373 0.20600 0.51538 0.22068 0.48388 0.15905 0.51606 0.25359 0.51581 0.25481 0.48971 0.19004 0.51565 0.25475 0.51576 0.25602 0.51570 0.25256 0.51578 0.25546 0.51550 0.25288 0.51556 0.25433 0.51780 0.26655 0.51606 0.26906 0.51737 0.26960 0.51719 0.26839 0.51656 0.26305 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 O 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 H H H H H H H H H H H H H H H H H H H H H H H -0.486822 -0.409068 -0.063154 0.268980 0.235260 0.384056 0.330555 -0.532812 -0.376573 -0.390024 -0.366683 -0.413662 -0.365890 -0.390237 -0.265761 -0.254337 -0.248053 -0.231964 -0.244236 -0.237440 -0.236843 -0.244099 0.445635 -0.369822 -0.429557 -0.226017 -0.198895 -0.282436 0.254535 0.203479 0.263588 0.240516 0.261934 0.236174 0.280274 0.263946 0.357062 0.230346 0.229381 0.320248 0.229599 0.228216 0.231743 0.228764 0.231619 0.230108 0.215650 0.214884 0.213033 0.214416 0.220385 0.00000 -1.90901975e+00 2.17265650e-01 2.68003065e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.8522 0.5522 0.6812 4.9308 -167.6293 -152.9523 -151.5085 3.0437 -2.4311 -4.3011 -10.2659 4.4111 5.8549 3.0437 -2.4311 -4.3011 -114.3934 35.9114 -15.5817 -35.2276 3.6253 21.7822 -11.1653 -25.7883 -1.3444 -2.8018 -9932.4180 -3119.7501 -2531.6796 105.7308 337.2796 -45.3095 -41.0617 431.2743 28.5874 -2260.5467 -2005.6987 -859.3253 -196.3023 167.4368 19.5662 0 -1133.0031135 4.542E-9 1.102E-5 -7.6324628,3.2795216,4.3529413,2.2629042,-1.8074866,-3.1977275 C01 [X(C26H23N1O1)] -1.9090197 0.2172656 0.2680031 @ 0.000043914 -0.000015997 0.000027162 -0.000021494 -0.000024405 0.000012947 -0.000051465 0.000005709 -0.000043463 0.000007289 0.000014361 0.000011497 0.000005698 -0.000010272 0.000000833 0.000008236 -0.000000799 0.000012447 -0.000000494 -0.000015201 -0.000014415 -0.000010345 0.000038440 -0.000017372 -0.000001199 0.000004945 0.000000296 0.000007822 0.000011042 0.000005135 0.000008189 0.000002780 -0.000008192 -0.000004163 -0.000004677 -0.000002249 -0.000005858 -0.000006967 -0.000000473 -0.000003454 0.000011516 -0.000006035 0.000001152 0.000003093 -0.000010415 -0.000003723 0.000000877 -0.000003737 -0.000007472 -0.000007729 0.000001277 0.000001654 0.000001461 0.000008132 0.000008516 -0.000002905 -0.000008873 0.000000332 -0.000009271 -0.000000129 -0.000008052 0.000003627 -0.000008538 0.000002632 0.000001980 0.000011093 0.000054049 0.000005989 -0.000010917 -0.000013909 -0.000008059 0.000010336 -0.000009149 -0.000006440 0.000000375 0.000012982 0.000005480 0.000007342 -0.000006230 -0.000004676 0.000009579 -0.000005333 0.000002215 -0.000004181 0.000001753 -0.000007579 0.000003684 0.000000660 -0.000005047 0.000008002 -0.000001550 0.000001412 -0.000004351 0.000000501 0.000005727 -0.000001325 -0.000002135 0.000000650 0.000000160 0.000000450 -0.000000367 0.000005580 0.000000500 -0.000000218 -0.000006278 0.000002448 0.000000793 0.000001215 -0.000005997 -0.000000825 -0.000000181 0.000000637 0.000004169 -0.000005736 0.000002302 0.000006375 -0.000006632 -0.000008419 0.000005839 0.000004514 -0.000001291 -0.000000923 -0.000003747 -0.000000110 -0.000001221 0.000006767 -0.000004473 -0.000004973 -0.000007047 0.000001609 0.000007687 0.000005183 -0.000001752 -0.000006045 -0.000004674 0.000001823 0.000002869 0.000005511 0.000001005 0.000006381 0.000008244 -0.000002494 -0.000003878 -0.000001633 0.000001170 0.000000531 0.000005942 0.000001134 -0.000002662 0.000001899 0.000002104 -0.000004812 0.000005439 342.28429999999975 AuxInfo=1/0/N:21,22,28,17,19,18,20,26,27,16,15,10,11,13,12,14,24,25,9,8,7,5,6,23,4,3,2,1/E:(1,2)(4,5,6,7)(8,9)(13,14,15,16)(17,18)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,22.3,23.3,24.3,25.3/rA:51ONCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s2s7;s4;s7;s5;s6;s5;s6;s9;s10s15;s11;s12;s13;s14;s17s19;s18s20;s2;s23;s23;s24;s25;s26s27;s8;s8;s9;s10;s11;s12;s13;s14;s1;s15;s16;s2;s17;s18;s19;s20;s21;s22;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000264986 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C26H23NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 342.28429999999975 0 1 AuxInfo=1/0/N:21,22,28,17,19,18,20,26,27,16,15,10,11,13,12,14,24,25,9,8,7,5,6,23,4,3,2,1/E:(1,2)(4,5,6,7)(8,9)(13,14,15,16)(17,18)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,22.3,23.3,24.3,25.3/rA:51ONCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s2s7;s4;s7;s5;s6;s5;s6;s9;s10s15;s11;s12;s13;s14;s17s19;s18s20;s2;s23;s23;s24;s25;s26s27;s8;s8;s9;s10;s11;s12;s13;s14;s1;s15;s16;s2;s17;s18;s19;s20;s21;s22;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1639.inp" -scrdir="/scratch/" chk=000264986-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 000264986 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000193 0.000058 0.083571 0.024253 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.417372e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2422.3966943506 326 764 326 97 97 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F C26H23NO 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 0 342.28429999999975 AuxInfo=1/0/N:21,22,28,17,19,18,20,26,27,16,15,10,11,13,12,14,24,25,9,8,7,5,6,23,4,3,2,1/E:(1,2)(4,5,6,7)(8,9)(13,14,15,16)(17,18)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,22.3,23.3,24.3,25.3/rA:51ONCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s2s7;s4;s7;s5;s6;s5;s6;s9;s10s15;s11;s12;s13;s14;s17s19;s18s20;s2;s23;s23;s24;s25;s26s27;s8;s8;s9;s10;s11;s12;s13;s14;s1;s15;s16;s2;s17;s18;s19;s20;s21;s22;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2490358 0.1106274 0.1029777 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= 23005 NPrTT= 118027 LenC2= 19508 LenP2D= 59976. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 4.82D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 309 309 310 311 311 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1132.60833043776 -1132.75289607696 -0.144565639201 -1132.95189197088 -0.198995893917 -1132.97148367556 -0.019591704679 -1132.99990508383 -0.028421408279 -1133.00291592328 -0.003010839442 -1133.00296486929 -0.000048946014 -1133.00298428714 -0.000019417856 -1133.00313774200 -0.000153454858 -1133.00315952461 -0.000021782605 -1133.00315532027 0.000004204337 -1133.00316015606 -0.000004835789 -1133.00316031871 -0.000000162647 -1133.00316032052 -0.000000001815 -1133.00316032082 -0.000000000301 -1133.00316032080 0.000000000026 -1133.00316032086 -0.000000000062 -1133.00316032 17 1.127009626247e+03 -7.477942369772e+03 2.795532888854e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 341932 IEndB= 341932 NGot= 939524096 MDV= 939305407 LenX= 939305407 LenY= 939198690 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523256 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= 730000000 NMat= 156 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= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 2.22D-14 1.00D-09 XBig12= 6.72D+02 1.25D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 2.22D-14 1.00D-09 XBig12= 1.37D+02 1.75D+00. 153 vectors produced by pass 2 Test12= 2.22D-14 1.00D-09 XBig12= 5.24D-01 9.84D-02. 153 vectors produced by pass 3 Test12= 2.22D-14 1.00D-09 XBig12= 1.70D-04 7.21D-04. 107 vectors produced by pass 4 Test12= 2.22D-14 1.00D-09 XBig12= 5.18D-08 2.61D-05. 9 vectors produced by pass 5 Test12= 2.22D-14 1.00D-09 XBig12= 6.88D-12 1.41D-07. 3 vectors produced by pass 6 Test12= 2.22D-14 1.00D-09 XBig12= 4.42D-15 6.48D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 731 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 290.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 353.674 -20.393 271.007 8.709 9.869 246.593 613.920 -44.939 508.288 32.066 35.813 475.911 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11610S Mon Mar 5 19:23:17 2018 -18.77634 -13.98713 -9.98715 -9.92817 -9.92786 -9.92343 -9.92189 -9.92138 -9.91799 -9.91733 -9.91700 -9.91686 -9.91539 -9.91500 -9.91375 -9.91367 -9.91312 -9.91213 -9.91081 -9.90776 -9.90745 -9.90582 -9.90427 -9.88503 -9.88485 -9.87983 -9.87891 -9.87452 -0.94427 -0.83525 -0.79520 -0.78301 -0.77909 -0.74207 -0.72557 -0.69623 -0.68722 -0.68184 -0.68120 -0.67609 -0.65300 -0.64589 -0.61881 -0.59800 -0.56043 -0.55819 -0.55303 -0.54249 -0.53701 -0.52661 -0.51849 -0.50754 -0.48364 -0.47724 -0.46396 -0.45633 -0.44364 -0.42860 -0.42268 -0.41658 -0.41004 -0.40718 -0.40561 -0.39914 -0.39625 -0.38529 -0.38318 -0.38045 -0.37861 -0.37322 -0.36756 -0.35938 -0.35195 -0.33996 -0.33702 -0.32940 -0.32794 -0.32168 -0.32128 -0.31535 -0.30885 -0.30748 -0.30392 -0.29979 -0.29524 -0.28865 -0.27737 -0.25026 -0.24242 -0.23906 -0.23479 -0.23043 -0.22748 -0.22450 -0.22057 -0.20309 -0.14594 -0.05927 -0.05439 -0.04905 -0.04490 -0.04012 -0.03547 -0.01533 0.00308 0.03799 0.07174 0.08268 0.08350 0.08849 0.09161 0.09989 0.10310 0.11074 0.11630 0.12112 0.12385 0.12659 0.12749 0.13019 0.13205 0.13498 0.14280 0.14651 0.14972 0.15094 0.15317 0.15374 0.15865 0.15948 0.16338 0.16992 0.17914 0.18327 0.18892 0.19723 0.19963 0.20938 0.21144 0.21891 0.22879 0.23211 0.23418 0.23670 0.24679 0.24843 0.25218 0.25884 0.26371 0.26657 0.27069 0.27503 0.27763 0.28294 0.29011 0.29334 0.29419 0.29707 0.30369 0.30546 0.31436 0.31576 0.32303 0.32940 0.33613 0.33834 0.34539 0.34668 0.34986 0.35248 0.35324 0.35628 0.35907 0.36640 0.36861 0.37115 0.37561 0.37883 0.38131 0.38580 0.38665 0.39329 0.39854 0.40041 0.40167 0.40565 0.41440 0.41754 0.41942 0.42199 0.42488 0.42916 0.43338 0.43466 0.44175 0.44365 0.45015 0.45630 0.45719 0.46264 0.46985 0.48145 0.48533 0.48761 0.49467 0.49759 0.50306 0.51055 0.51419 0.52300 0.52711 0.53638 0.54700 0.55415 0.56710 0.57609 0.58230 0.59352 0.60618 0.60905 0.61374 0.62141 0.62670 0.62868 0.63368 0.64217 0.64665 0.65330 0.66281 0.66565 0.67398 0.67640 0.68834 0.69086 0.70391 0.71914 0.73032 0.73532 0.74627 0.75624 0.76772 0.77207 0.80889 0.83745 0.84958 0.86240 0.88024 0.89517 0.90689 0.90939 0.91887 0.92523 0.92765 0.93137 0.93699 0.94222 0.96434 0.97469 0.98226 0.98875 1.00080 1.00517 1.01590 1.02971 1.03962 1.05424 1.06435 1.07261 1.08896 1.10123 1.11468 1.12875 1.13497 1.15385 1.15950 1.16876 1.18468 1.19393 1.19843 1.22466 1.23640 1.24519 1.26740 1.29640 1.29972 1.30886 1.34457 1.36267 1.36955 1.39655 1.42001 1.44081 1.49628 1.50192 1.51499 1.52759 1.60755 1.80366 22.28361 22.31632 22.38669 22.39182 22.54429 22.55297 22.55764 22.56953 22.57153 22.57653 22.57684 22.58969 22.65009 22.65593 22.65773 22.67529 22.67649 22.68241 22.68854 22.69753 22.72384 22.75473 22.77251 22.77754 22.79288 22.80513 31.57491 41.55744 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 O 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 H H H H H H H H H H H H H H H H H H H H H H H -0.486849 -0.408887 -0.063293 0.269323 0.235230 0.384062 0.329939 -0.533015 -0.376616 -0.389691 -0.366533 -0.413660 -0.365956 -0.390075 -0.265749 -0.254347 -0.247965 -0.231951 -0.244244 -0.237519 -0.236896 -0.244102 0.445330 -0.369766 -0.429434 -0.226002 -0.198916 -0.282449 0.254670 0.203571 0.263611 0.240447 0.261865 0.236206 0.280248 0.263857 0.357060 0.230363 0.229392 0.320275 0.229566 0.228217 0.231737 0.228776 0.231641 0.230111 0.215673 0.214891 0.213038 0.214432 0.220382 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 O 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 -0.129788 -0.088613 -0.063293 0.269323 0.235230 0.384062 0.329939 -0.074775 -0.113005 -0.149244 -0.104667 -0.177455 -0.085708 -0.126218 -0.035386 -0.024954 -0.018399 -0.003734 -0.012507 -0.008744 -0.005255 -0.013991 0.445330 -0.154092 -0.214543 -0.012964 0.015517 -0.062067 0.00000 1.92412552e+00 2.40339040e-01 -4.14686071e-02 3.53674049e+02 -2.03932187e+01 2.71006903e+02 8.70905708e+00 9.86886073e+00 2.46592566e+02 -5.2943 -0.0007 -0.0006 -0.0002 3.0801 6.4706 8.4726 20.7110 30.4718 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 3.6519 20.6618 30.3421 39.0493 48.4359 57.9664 65.3107 74.2824 89.3717 115.5726 143.8901 175.6923 211.5792 224.8539 229.0024 239.5796 251.1518 278.3404 285.8419 297.3918 342.1118 350.3429 399.9314 402.4576 404.7174 407.8550 410.1036 440.9474 498.4935 501.7953 504.2745 533.3912 537.2045 577.8603 597.9441 614.9425 615.1382 615.6644 621.8878 633.6117 634.1719 684.6506 689.3415 703.8430 708.4243 750.1788 752.9511 759.5600 767.2265 768.4913 801.7099 809.8334 839.8730 853.9030 859.8759 862.4435 880.5153 882.6702 907.5062 929.5291 937.3526 946.7937 950.5680 961.2116 967.2009 968.1427 976.0555 979.7628 986.2910 989.7004 990.0694 992.1405 998.0925 1000.9287 1021.9306 1027.8395 1030.6586 1052.9143 1069.7492 1085.3165 1089.1503 1094.2186 1104.0493 1158.4859 1161.8176 1166.7683 1173.4023 1173.5977 1177.4551 1187.3705 1192.6060 1194.4215 1204.5672 1209.0843 1220.8542 1281.9608 1292.0060 1301.7736 1317.8099 1320.8652 1328.9965 1355.8717 1373.1258 1377.1254 1379.1785 1385.1707 1431.3811 1433.7484 1435.8358 1437.8673 1477.5622 1479.1370 1480.2020 1483.5210 1491.2585 1512.3963 1580.8937 1583.7976 1588.2754 1590.1321 1606.9594 1609.1136 1611.8563 1624.3917 2975.4199 3049.6862 3108.2383 3118.9450 3121.6534 3124.7565 3126.3223 3131.8572 3132.6162 3132.8173 3136.0754 3143.8973 3148.4370 3148.8226 3150.0158 3152.2541 3158.5879 3163.3944 3163.9916 3166.1395 3168.7925 3528.2515 3548.3041 5.0667 4.9659 3.9573 4.1702 3.8766 4.9244 4.7288 4.8999 4.4614 4.3491 5.0802 4.5438 4.0039 4.6698 4.3683 3.4031 4.4415 3.2935 3.8958 1.8125 6.4219 2.5620 2.8489 3.4762 2.8009 2.9662 2.9872 4.3871 2.7665 2.9995 3.4721 3.4698 5.4957 4.4017 1.6226 5.8801 5.4392 6.1932 4.1517 5.7740 4.5986 5.4347 1.8816 1.7438 1.7719 1.8645 2.5602 2.5037 1.4494 1.9206 3.6873 1.3099 2.8235 1.2639 1.2641 1.5477 2.5999 1.6978 3.3736 2.1109 1.7066 2.5087 1.3642 1.5667 1.8129 1.3862 4.9729 1.3982 1.4311 5.6858 5.1015 1.3492 1.3299 1.3148 2.3177 2.3399 2.1437 2.3996 2.2942 1.6945 1.6424 2.3439 2.2628 1.8452 2.6873 1.0523 1.0565 1.0530 1.0917 1.1084 1.1364 1.1245 2.3302 1.9415 1.5635 1.7706 1.6429 1.4796 1.3572 1.3371 1.4280 1.4766 6.6708 8.2032 8.2427 3.8308 2.1838 2.2303 2.2652 2.4485 2.2680 2.2465 2.2447 1.7416 1.1840 2.1460 6.3382 5.0941 6.0652 6.1220 6.0098 6.0555 6.2170 6.2497 1.0649 1.0946 1.0858 1.0860 1.0864 1.0846 1.0849 1.0874 1.0934 1.0890 1.0884 1.0921 1.0931 1.0934 1.0928 1.0956 1.0955 1.1006 1.1003 1.1013 1.1003 1.0759 1.0659 0.0000 0.0012 0.0021 0.0037 0.0054 0.0097 0.0119 0.0159 0.0210 0.0342 0.0620 0.0826 0.1056 0.1391 0.1350 0.1151 0.1651 0.1503 0.1875 0.0944 0.4428 0.1853 0.2685 0.3317 0.2703 0.2907 0.2960 0.5026 0.4050 0.4450 0.5202 0.5816 0.9344 0.8660 0.3418 1.3101 1.2126 1.3831 0.9460 1.3658 1.0897 1.5010 0.5268 0.5090 0.5239 0.6182 0.8552 0.8511 0.5027 0.6683 1.3963 0.5061 1.1734 0.5430 0.5507 0.6783 1.1876 0.7793 1.6370 1.0746 0.8835 1.3250 0.7263 0.8529 0.9992 0.7655 2.7913 0.7908 0.8202 3.2813 2.9463 0.7825 0.7806 0.7761 1.4261 1.4564 1.3417 1.5674 1.5468 1.1760 1.1479 1.6535 1.6251 1.4590 2.1372 0.8440 0.8571 0.8545 0.8917 0.9207 0.9523 0.9452 1.9921 1.6723 1.3730 1.7145 1.6158 1.4772 1.3887 1.3744 1.4860 1.5994 7.4105 9.1660 9.2377 4.3305 2.6362 2.7012 2.7515 2.9826 2.9174 2.8959 2.8976 2.2584 1.5513 2.8920 9.3330 7.5286 9.0146 9.1203 9.1437 9.2379 9.5166 9.7161 5.5544 5.9982 6.1805 6.2241 6.2373 6.2397 6.2476 6.2842 6.3217 6.2970 6.3069 6.3597 6.3840 6.3875 6.3889 6.4139 6.4396 6.4889 6.4899 6.5044 6.5096 7.8910 7.9072 0.1586 0.0056 0.3517 0.2436 0.1341 0.2111 0.1460 0.4832 0.4360 2.5737 0.2076 0.9578 2.8357 2.7166 4.4401 23.8678 3.1969 23.3275 8.8530 62.1208 7.9074 23.3005 0.2641 1.1119 2.1902 0.4853 1.1689 7.6630 24.8579 14.4086 1.7981 9.4101 6.7691 2.6540 65.4446 2.5454 4.7921 0.4755 2.2612 26.1872 33.8854 3.1802 48.1025 56.3228 41.7110 84.9181 5.6887 46.8855 73.4247 52.5882 2.5372 1.2823 13.3250 0.3788 0.4306 8.2536 9.4787 2.9557 10.8764 27.0203 3.1665 33.5182 0.1959 3.7104 6.2033 2.8397 4.0787 0.0418 0.3726 1.2654 1.4682 0.4124 0.1822 0.0842 7.4982 5.2437 8.0588 3.1269 19.6477 3.3913 1.9007 29.3646 19.2191 11.6083 3.4930 2.0010 0.1509 0.0361 1.6504 2.6749 5.0659 5.6796 12.6323 11.4756 58.0350 83.5940 6.2902 23.2081 2.2885 1.0774 26.0863 9.6593 3.4651 1.4101 2.6672 41.5251 13.3375 17.9066 12.0830 15.9203 20.6586 14.3965 11.3575 1.7999 100.6654 255.9108 3.2861 9.4504 1.2514 2.0352 5.1816 8.6859 3.3328 301.9413 43.1314 20.4486 15.8505 6.8864 3.8771 1.4064 0.3364 1.0961 35.9016 6.8092 7.4555 15.9653 53.3562 31.8369 9.9490 27.0744 18.3310 19.6359 28.3291 23.0562 18.8489 106.8578 15.6228 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.03 0.08 -0.03 0.02 0.13 -0.09 0.02 0.04 -0.01 -0.02 0.04 -0.03 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