Gaussian 09 GINC-KIMIK2024 CBGUSER 000181907 EM64L-G09RevD.01 19-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 366.2610999999997 0 1 AuxInfo=1/0/N:14,15,18,19,28,29,6,26,27,7,9,16,17,24,8,11,12,13,22,25,23,21,20,10,5,4,3,1,2/E:(1,2)(3,4)(12,13)(16,17)/CRV:5.3,6.3,8.3,9.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,26.1,27.1/rA:56OOO1O1NCCCCC3C3C3C3CCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s5;s1s6;s1;s10;s10;;s8;s8;s11s13;s12s13;s11;s12;s3s13;s2s20;;s2s22;s21;s4s22s24;s22;s23;s26;s27s28;s6;s6;s7;s7;s8;s9;s9;s5;s14;s14;s14;s15;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s24;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7047.inp" -scrdir="/scratch/" chk=000181907.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 000181907 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 1 2 2 3 4 5 5 5 6 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 17 18 18 18 19 19 19 20 21 22 22 22 23 24 24 26 26 27 27 28 28 29 9 10 21 23 20 25 7 8 37 7 9 30 31 32 33 14 15 34 35 36 11 12 16 18 17 19 16 17 20 38 39 40 41 42 43 44 45 46 47 48 49 50 51 21 24 23 25 26 27 25 52 28 53 29 54 29 55 56 1.4691 1.3886 1.3841 1.3974 1.208 1.2127 1.4938 1.4955 1.0247 1.5365 1.5257 1.1122 1.1069 1.1107 1.1221 1.5351 1.5384 1.1222 1.1024 1.1038 1.4123 1.4117 1.3996 1.4897 1.3988 1.4907 1.4023 1.4043 1.4818 1.098 1.0946 1.095 1.0956 1.0947 1.0943 1.0923 1.0941 1.1013 1.1099 1.097 1.0994 1.1026 1.0985 1.5282 1.3402 1.4006 1.4849 1.4084 1.4046 1.4775 1.0923 1.3913 1.095 1.3913 1.0879 1.4075 1.089 1.0917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 21 7 7 8 7 7 7 9 9 30 5 5 5 6 6 32 5 5 5 14 14 15 1 1 1 6 6 35 1 1 11 10 10 16 10 10 17 16 16 17 8 8 8 38 38 39 8 8 8 41 41 42 11 11 13 12 12 13 11 11 11 46 46 47 12 12 12 49 49 50 3 3 13 2 2 20 23 23 25 2 2 22 21 21 25 4 4 22 22 22 28 23 23 29 26 26 29 27 27 28 1 2 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 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 10 23 8 37 37 9 30 31 30 31 31 6 32 33 32 33 33 14 15 34 15 34 34 6 35 36 35 36 36 11 12 12 16 18 18 17 19 19 17 20 20 38 39 40 39 40 40 41 42 43 42 43 43 13 44 44 13 45 45 46 47 48 47 48 48 49 50 51 50 51 51 13 21 21 20 24 24 25 26 26 22 27 27 25 52 52 22 24 24 28 53 53 29 54 54 29 55 55 28 56 56 114.9377 117.1496 113.5241 110.0461 110.3991 112.19 108.9108 110.9287 108.8359 109.6014 106.1699 109.8805 113.3715 107.9964 109.7301 108.7503 106.9656 107.5823 113.6944 107.3493 110.505 108.8433 108.7285 103.6415 106.1687 110.4208 112.8635 112.9404 110.379 120.5041 117.2555 122.0241 118.2602 121.3179 120.4199 118.2763 121.0336 120.6886 120.3811 121.9929 117.6247 110.8763 111.0948 112.2665 107.7466 107.0956 107.5434 111.0068 112.0165 111.846 106.9359 107.1517 107.6135 120.5252 119.2746 120.1948 120.5158 120.1666 119.3176 111.4535 111.5702 112.2733 106.304 107.6298 107.3009 111.4977 111.5566 111.5418 106.8704 107.4986 107.6319 124.5847 118.6641 116.7058 109.4177 124.5585 126.0234 120.4457 117.8432 121.7103 122.5528 114.3633 123.0819 121.8267 122.3637 115.8043 123.2691 123.313 113.4176 120.2212 118.4847 121.2941 117.5622 120.2404 122.1963 120.45 120.0423 119.5075 120.8414 119.6443 119.5143 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 9 9 23 23 21 21 8 8 8 37 37 37 7 7 7 37 37 37 9 9 9 30 30 30 31 31 31 7 7 7 30 30 30 31 31 31 5 5 5 15 15 15 34 34 34 5 5 5 14 14 14 34 34 34 1 1 12 12 1 1 11 11 10 10 18 18 10 10 10 16 16 16 10 10 19 19 10 10 10 17 17 17 17 17 20 20 16 16 20 20 16 16 17 17 3 3 13 13 2 2 20 20 25 25 26 26 23 23 26 26 23 23 25 25 2 2 22 22 21 21 52 52 22 22 53 53 23 23 54 54 26 26 55 55 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 9 9 9 10 10 21 21 23 23 7 7 7 7 7 7 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 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 11 11 11 11 12 12 12 12 16 16 16 16 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 19 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 24 24 24 24 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 25 25 25 25 28 28 28 28 29 29 29 29 29 29 29 29 6 35 36 11 12 20 24 22 27 6 32 33 6 32 33 14 15 34 14 15 34 5 32 33 5 32 33 5 32 33 1 35 36 1 35 36 1 35 36 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 16 18 16 18 17 19 17 19 13 44 13 44 46 47 48 46 47 48 13 45 13 45 49 50 51 49 50 51 11 44 11 44 12 45 12 45 3 21 3 21 2 24 2 24 25 52 25 52 2 27 2 27 4 24 4 24 28 53 28 53 29 54 29 54 4 22 4 22 29 55 29 55 28 56 28 56 27 56 27 56 -158.814 82.0656 -37.5929 78.5885 -106.648 177.6864 -2.0968 2.3441 -178.1531 -176.4274 60.3878 -57.9464 59.2741 -63.9106 177.7552 171.3362 -65.9567 54.3386 -64.5567 58.1504 178.4457 67.861 -166.8409 -50.1539 -171.5873 -46.2893 70.3978 -55.088 70.2101 -173.1029 84.8537 -160.7328 -34.6576 -35.7413 78.6722 -155.2525 -151.4518 -37.0384 89.0369 -51.3787 -171.166 68.3657 -176.0295 64.1832 -56.2851 64.64 -55.1473 -175.6156 -178.4705 -59.0076 61.907 -57.3846 62.0783 -177.0072 62.0152 -178.5219 -57.6073 175.7649 -3.7201 1.2563 -178.2286 -175.5285 4.0408 -0.8503 178.719 -0.4336 -179.5839 179.0562 -0.0942 -97.8931 20.7728 141.2694 82.633 -158.7012 -38.2045 -0.3826 179.6884 -179.9535 0.1175 -124.9157 -5.512 114.8915 54.6433 174.047 -65.5495 -0.765 178.3775 179.6635 -1.194 1.1861 -178.8843 -179.2241 0.7055 170.4137 -12.0784 -9.1691 168.3388 -109.375 70.4042 72.9632 -107.2576 0.2486 179.3827 -179.4986 -0.3645 -0.8031 179.7375 179.5163 0.057 178.8184 -0.9981 -1.5136 178.6699 -0.0887 179.8847 -179.765 0.2084 -179.5553 0.8256 -0.0556 -179.6746 -178.5241 1.2923 2.2883 -177.8953 0.122 179.9592 -179.8507 -0.0135 0.0857 -179.8386 179.6968 -0.2275 -0.1214 179.8031 -179.9594 -0.035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 306 336 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 56 56 56 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 26106 NPrTT= 133045 LenC2= 20227 LenP2D= 60059. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 344 RedAO= T EigKep= 3.57D-04 NBF= 344 NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344 Using GEDIIS/GDIIS optimizer. local minimum Step number 40 out of a maximum of 306 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00071 0.00137 0.00246 0.00287 0.00309 0.00414 0.00445 0.00548 0.00579 0.00733 0.00838 0.01198 0.01313 0.01559 0.01660 0.01697 0.01761 0.01845 0.01894 0.01900 0.01989 0.01994 0.02025 0.02050 0.02061 0.02074 0.02095 0.02098 0.02112 0.02125 0.02129 0.02148 0.02165 0.02370 0.02923 0.03673 0.03723 0.03981 0.04401 0.04556 0.04859 0.04941 0.05402 0.05472 0.05505 0.05512 0.05599 0.05787 0.05858 0.06782 0.07154 0.07267 0.07449 0.07564 0.08354 0.09133 0.11173 0.12100 0.12291 0.12841 0.13462 0.15369 0.15652 0.15796 0.15886 0.15939 0.15972 0.15996 0.16000 0.16001 0.16004 0.16007 0.16016 0.16021 0.16034 0.16049 0.16070 0.16117 0.16187 0.16426 0.17383 0.18445 0.21707 0.22000 0.22546 0.22680 0.22742 0.23263 0.23516 0.23634 0.23969 0.24305 0.24515 0.24668 0.24895 0.24993 0.25007 0.25038 0.25188 0.25570 0.26431 0.27324 0.28629 0.28996 0.29599 0.29900 0.31032 0.31314 0.31534 0.31759 0.32305 0.32516 0.32544 0.32808 0.32908 0.33086 0.33319 0.33408 0.33467 0.33506 0.33584 0.33740 0.33802 0.33882 0.34015 0.34061 0.34166 0.34199 0.34245 0.34281 0.34289 0.34343 0.34376 0.34459 0.34505 0.34590 0.34625 0.34912 0.35047 0.36218 0.36966 0.37667 0.39934 0.41458 0.41554 0.42345 0.43836 0.44130 0.44304 0.44888 0.45270 0.45482 0.46110 0.46196 0.47085 0.47657 0.49648 0.51436 0.54991 0.56982 0.85758 1.00204 RFO step: Lambda=-3.87756752D-08. 1 2 3 0.00134609 0.00000128 0.00000000 0.00000026 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 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 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 2.81762 2.66464 2.64804 2.66816 2.40429 2.40913 2.79717 2.81302 1.94968 2.91975 2.89015 2.09119 2.09698 2.10938 2.09015 2.91503 2.93699 2.09736 2.09429 2.08607 2.69409 2.70185 2.67005 2.86910 2.65639 2.86373 2.68309 2.68905 2.81221 2.08631 2.08799 2.09379 2.09036 2.09325 2.08859 2.06620 2.06974 2.09264 2.08451 2.08655 2.08411 2.08823 2.08830 2.86142 2.59895 2.68260 2.81677 2.68332 2.66752 2.77464 2.06449 2.65452 2.06943 2.65876 2.06708 2.68891 2.06874 2.06955 2.05822 2.07133 2.03744 1.94971 1.93449 1.96952 1.90563 1.91817 1.91052 1.88614 1.87127 1.94054 1.98445 1.88106 1.89382 1.89352 1.86716 1.89878 1.99347 1.85192 1.93779 1.89227 1.88533 1.86111 1.89317 1.92534 1.94712 1.91757 1.91869 2.12757 2.02666 2.12627 2.05856 2.13121 2.09286 2.06414 2.09733 2.12171 2.07426 2.16200 2.04594 1.92677 1.93841 1.93215 1.89970 1.88664 1.87862 1.93629 1.92926 1.94472 1.88239 1.88091 1.88809 2.12276 2.06634 2.09408 2.11993 2.10035 2.06288 1.94946 1.95209 1.92505 1.86802 1.86936 1.89671 1.93427 1.93789 1.94454 1.89499 1.89365 1.85590 2.12148 2.03560 2.12604 2.00854 2.13618 2.13757 2.10110 2.06214 2.11992 2.12321 2.02767 2.13231 2.13814 2.06451 2.08049 2.14021 2.14682 1.99615 2.10408 2.04858 2.13052 2.06836 2.08547 2.12934 2.09534 2.09748 2.09036 2.10413 2.08577 2.09328 -3.13085 1.05311 -1.04931 1.18725 -2.03167 3.09240 -0.00498 0.01905 -3.12410 -2.87285 1.26680 -0.79974 1.15889 -0.98465 -3.05119 2.99715 -1.11039 0.96444 -1.02732 1.14832 -3.06003 1.06176 -3.02656 -1.00385 -3.09270 -0.89783 1.12488 -1.04474 1.15012 -3.11035 1.11884 -3.10019 -0.96775 -1.00714 1.05702 -3.09373 -3.03966 -0.97550 1.15694 -0.97728 -3.08614 1.11112 3.09783 0.98897 -1.09696 1.02939 -1.07947 3.11779 3.07196 -1.12385 0.97623 -1.05648 1.03089 3.13097 1.01615 3.10352 -1.07959 3.07462 -0.03088 0.01474 -3.09076 -3.09589 0.04299 -0.03155 3.10733 0.01010 -3.13116 3.11643 -0.02483 -1.62327 0.47007 2.58311 1.55510 -2.63474 -0.52170 0.02404 -3.10983 -3.11480 0.03451 3.08354 -1.09203 0.97315 -0.06085 2.04676 -2.17125 -0.01728 3.12398 3.07517 -0.06676 -0.00040 3.13364 -3.09610 0.03793 -2.78543 0.34313 0.30776 -2.84687 -2.69001 0.40733 0.46401 -2.72184 -0.01502 3.11526 -3.10914 0.02113 -0.01330 3.12994 3.13541 -0.00454 3.14043 -0.00562 -0.00851 3.12862 0.00073 3.14009 -3.13367 0.00569 -3.13537 0.01191 0.00466 -3.13124 -3.12646 0.01962 0.02655 -3.11056 0.00279 3.14123 -3.13646 0.00197 -0.00099 -3.14085 3.13477 -0.00510 -0.00268 3.13718 -3.14113 -0.00127 -0.00001 0.00000 -0.00002 -0.00001 -0.00008 -0.00008 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00004 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 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0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00196 0.00216 0.00222 -0.00104 -0.00109 0.00008 0.00009 -0.00006 -0.00001 -0.00138 -0.00133 -0.00130 -0.00107 -0.00102 -0.00099 0.00026 0.00019 0.00023 -0.00003 -0.00009 -0.00006 0.00049 0.00044 0.00043 0.00045 0.00041 0.00040 0.00036 0.00031 0.00030 0.00048 0.00020 0.00030 0.00048 0.00020 0.00030 0.00063 0.00034 0.00044 -0.00011 -0.00008 -0.00006 -0.00013 -0.00010 -0.00008 -0.00006 -0.00003 -0.00001 0.00004 0.00002 0.00008 0.00002 0.00000 0.00006 -0.00003 -0.00005 0.00001 -0.00001 0.00002 0.00006 0.00009 -0.00011 -0.00009 -0.00015 -0.00013 0.00012 0.00001 0.00010 -0.00002 0.00037 0.00033 0.00043 0.00040 0.00036 0.00045 0.00008 0.00018 0.00006 0.00016 0.00016 0.00008 0.00011 0.00018 0.00010 0.00013 -0.00019 -0.00008 -0.00026 -0.00014 0.00009 -0.00001 0.00015 0.00006 0.00004 -0.00005 -0.00002 -0.00011 0.00021 0.00020 0.00029 0.00028 -0.00007 -0.00002 -0.00005 0.00000 0.00000 -0.00005 0.00001 -0.00004 0.00002 0.00003 0.00001 0.00002 0.00003 0.00000 0.00004 0.00001 -0.00002 -0.00002 0.00002 0.00002 0.00001 0.00001 -0.00004 -0.00004 -0.00001 -0.00001 0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 2.81769 2.66461 2.64801 2.66812 2.40422 2.40903 2.79715 2.81301 1.94967 2.91969 2.89014 2.09121 2.09698 2.10939 2.09019 2.91500 2.93700 2.09739 2.09427 2.08601 2.69412 2.70183 2.67006 2.86909 2.65637 2.86370 2.68308 2.68900 2.81218 2.08630 2.08797 2.09379 2.09035 2.09324 2.08857 2.06620 2.06975 2.09265 2.08455 2.08653 2.08410 2.08825 2.08828 2.86143 2.59892 2.68258 2.81679 2.68331 2.66753 2.77466 2.06450 2.65451 2.06943 2.65875 2.06707 2.68890 2.06873 2.06955 2.05841 2.07131 2.03734 1.94965 1.93439 1.96969 1.90560 1.91820 1.91042 1.88613 1.87119 1.94060 1.98441 1.88106 1.89377 1.89356 1.86716 1.89877 1.99353 1.85196 1.93771 1.89228 1.88530 1.86102 1.89300 1.92545 1.94708 1.91778 1.91868 2.12779 2.02645 2.12626 2.05852 2.13137 2.09273 2.06417 2.09734 2.12167 2.07425 2.16197 2.04597 1.92685 1.93838 1.93219 1.89966 1.88661 1.87860 1.93622 1.92929 1.94478 1.88239 1.88088 1.88809 2.12279 2.06629 2.09410 2.11992 2.10031 2.06293 1.94948 1.95225 1.92500 1.86789 1.86933 1.89672 1.93425 1.93787 1.94459 1.89495 1.89368 1.85592 2.12147 2.03566 2.12598 2.00848 2.13622 2.13761 2.10112 2.06214 2.11990 2.12322 2.02766 2.13231 2.13813 2.06451 2.08049 2.14021 2.14684 1.99612 2.10409 2.04858 2.13051 2.06836 2.08546 2.12935 2.09534 2.09748 2.09035 2.10412 2.08578 2.09328 -3.12889 1.05526 -1.04709 1.18621 -2.03275 3.09248 -0.00489 0.01899 -3.12411 -2.87423 1.26547 -0.80104 1.15782 -0.98567 -3.05218 2.99740 -1.11020 0.96467 -1.02736 1.14823 -3.06009 1.06225 -3.02612 -1.00342 -3.09224 -0.89742 1.12528 -1.04438 1.15043 -3.11005 1.11932 -3.09999 -0.96746 -1.00666 1.05722 -3.09343 -3.03903 -0.97515 1.15738 -0.97739 -3.08622 1.11105 3.09770 0.98887 -1.09704 1.02933 -1.07950 3.11777 3.07201 -1.12383 0.97631 -1.05646 1.03089 3.13103 1.01612 3.10347 -1.07958 3.07461 -0.03086 0.01480 -3.09067 -3.09600 0.04290 -0.03171 3.10719 0.01022 -3.13115 3.11652 -0.02485 -1.62290 0.47041 2.58354 1.55550 -2.63438 -0.52125 0.02412 -3.10966 -3.11474 0.03467 3.08371 -1.09195 0.97326 -0.06067 2.04686 -2.17112 -0.01747 3.12390 3.07491 -0.06690 -0.00031 3.13363 -3.09595 0.03799 -2.78538 0.34308 0.30773 -2.84698 -2.68980 0.40752 0.46430 -2.72156 -0.01508 3.11523 -3.10919 0.02113 -0.01330 3.12990 3.13542 -0.00458 3.14046 -0.00559 -0.00850 3.12864 0.00076 3.14009 -3.13363 0.00570 -3.13539 0.01189 0.00468 -3.13122 -3.12645 0.01962 0.02652 -3.11060 0.00278 3.14122 -3.13644 0.00200 -0.00098 -3.14086 3.13477 -0.00510 -0.00269 3.13718 -3.14114 -0.00128 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000009 0.004136 0.001346 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.358820e-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 R55 R56 R57 R58 1 1 2 2 3 4 5 5 5 6 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 17 18 18 18 19 19 19 20 21 22 22 22 23 24 24 26 26 27 27 28 28 29 9 10 21 23 20 25 7 8 37 7 9 30 31 32 33 14 15 34 35 36 11 12 16 18 17 19 16 17 20 38 39 40 41 42 43 44 45 46 47 48 49 50 51 21 24 23 25 26 27 25 52 28 53 29 54 29 55 56 1.491 1.4101 1.4013 1.4119 1.2723 1.2749 1.4802 1.4886 1.0317 1.5451 1.5294 1.1066 1.1097 1.1162 1.1061 1.5426 1.5542 1.1099 1.1082 1.1039 1.4257 1.4298 1.4129 1.5183 1.4057 1.5154 1.4198 1.423 1.4882 1.104 1.1049 1.108 1.1062 1.1077 1.1052 1.0934 1.0953 1.1074 1.1031 1.1042 1.1029 1.105 1.1051 1.5142 1.3753 1.4196 1.4906 1.42 1.4116 1.4683 1.0925 1.4047 1.0951 1.407 1.0938 1.4229 1.0947 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 21 7 7 8 7 7 7 9 9 30 5 5 5 6 6 32 5 5 5 14 14 15 1 1 1 6 6 35 1 1 11 10 10 16 10 10 17 16 16 17 8 8 8 38 38 39 8 8 8 41 41 42 11 11 13 12 12 13 11 11 11 46 46 47 12 12 12 49 49 50 3 3 13 2 2 20 23 23 25 2 2 22 21 21 25 4 4 22 22 22 28 23 23 29 26 26 29 27 27 28 1 2 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 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 10 23 8 37 37 9 30 31 30 31 31 6 32 33 32 33 33 14 15 34 15 34 34 6 35 36 35 36 36 11 12 12 16 18 18 17 19 19 17 20 20 38 39 40 39 40 40 41 42 43 42 43 43 13 44 44 13 45 45 46 47 48 47 48 48 49 50 51 50 51 51 13 21 21 20 24 24 25 26 26 22 27 27 25 52 52 22 24 24 28 53 53 29 54 54 29 55 55 28 56 56 117.9275 118.6783 116.7369 111.7102 110.8383 112.8451 109.1847 109.9029 109.4646 108.0678 107.216 111.1845 113.7005 107.7768 108.5082 108.4907 106.9807 108.7922 114.2172 106.1071 111.0272 108.4193 108.0212 106.6337 108.4708 110.3141 111.5617 109.8689 109.9328 121.9007 116.1192 121.8264 117.9465 122.1094 119.9119 118.2665 120.1681 121.5652 118.8463 123.8733 117.2237 110.3957 111.0626 110.704 108.845 108.0962 107.6372 110.9412 110.5382 111.4242 107.8528 107.7681 108.1797 121.6253 118.3926 119.9821 121.4631 120.341 118.1944 111.6957 111.8464 110.2971 107.0297 107.1066 108.6733 110.8255 111.033 111.4141 108.5751 108.4979 106.3353 121.552 116.631 121.813 115.081 122.3944 122.4738 120.3844 118.1521 121.4623 121.6508 116.1771 122.1721 122.5061 118.2874 119.2033 122.6248 123.0035 114.3712 120.5551 117.3747 122.0701 118.5084 119.4888 122.002 120.0541 120.1769 119.7687 120.5575 119.5061 119.9364 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 9 9 23 23 21 21 8 8 8 37 37 37 7 7 7 37 37 37 9 9 9 30 30 30 31 31 31 7 7 7 30 30 30 31 31 31 5 5 5 15 15 15 34 34 34 5 5 5 14 14 14 34 34 34 1 1 12 12 1 1 11 11 10 10 18 18 10 10 10 16 16 16 10 10 19 19 10 10 10 17 17 17 17 17 20 20 16 16 20 20 16 16 17 17 3 3 13 13 2 2 20 20 25 25 26 26 23 23 26 26 23 23 25 25 2 2 22 22 21 21 52 52 22 22 53 53 23 23 54 54 26 26 55 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 9 9 9 10 10 21 21 23 23 7 7 7 7 7 7 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 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 11 11 11 11 12 12 12 12 16 16 16 16 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 19 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 24 24 24 24 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 25 25 25 25 28 28 28 28 29 29 29 29 29 29 29 6 35 36 11 12 20 24 22 27 6 32 33 6 32 33 14 15 34 14 15 34 5 32 33 5 32 33 5 32 33 1 35 36 1 35 36 1 35 36 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 16 18 16 18 17 19 17 19 13 44 13 44 46 47 48 46 47 48 13 45 13 45 49 50 51 49 50 51 11 44 11 44 12 45 12 45 3 21 3 21 2 24 2 24 25 52 25 52 2 27 2 27 4 24 4 24 28 53 28 53 29 54 29 54 4 22 4 22 29 55 29 55 28 56 28 56 27 56 27 -179.3848 60.3385 -60.1209 68.0241 -116.4059 177.1816 -0.2852 1.0913 -178.9977 -164.602 72.5823 -45.8218 66.3992 -56.4164 -174.8205 171.7238 -63.6209 55.2583 -58.8613 65.7939 -175.3269 60.8344 -173.4093 -57.5165 -177.1985 -51.4421 64.4507 -59.8593 65.8971 -178.2101 64.1047 -177.6276 -55.4481 -57.7047 60.563 -177.2575 -174.1597 -55.892 66.2875 -55.9939 -176.8228 63.6622 177.4927 56.6638 -62.8512 58.9798 -61.8491 178.636 176.0106 -64.3917 55.9337 -60.5319 59.0658 179.3913 58.2211 177.8187 -61.8558 176.1627 -1.7696 0.8448 -177.0875 -177.3814 2.4633 -1.8079 178.0368 0.5787 -179.4024 178.5581 -1.4229 -93.0067 26.9332 148.0015 89.1007 -150.9595 -29.8912 1.3775 -178.1803 -178.465 1.9773 176.674 -62.5685 55.7571 -3.4865 117.271 -124.4034 -0.9899 178.9909 176.1942 -3.825 -0.0228 179.5442 -177.3937 2.1732 -159.5931 19.6599 17.6332 -163.1138 -154.1264 23.3382 26.5857 -155.9497 -0.8604 178.4911 -178.1407 1.2108 -0.7619 179.3325 179.6455 -0.2601 179.9335 -0.322 -0.4877 179.2568 0.0418 179.9141 -179.5462 0.3261 -179.6433 0.6825 0.2672 -179.407 -179.1327 1.1239 1.5215 -178.2219 0.1601 179.9792 -179.7061 0.113 -0.0565 -179.9577 179.6091 -0.2921 -0.1536 179.7472 -179.9734 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 366.2610999999997 AuxInfo=1/0/N:14,15,18,19,28,29,6,26,27,7,9,16,17,24,8,11,12,13,22,25,23,21,20,10,5,4,3,1,2/E:(1,2)(3,4)(12,13)(16,17)/CRV:5.3,6.3,8.3,9.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,26.1,27.1/rA:56OOO1O1NCCCCC3C3C3C3CCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s5;s1s6;s1;s10;s10;;s8;s8;s11s13;s12s13;s11;s12;s3s13;s2s20;;s2s22;s21;s4s22s24;s22;s23;s26;s27s28;s6;s6;s7;s7;s8;s9;s9;s5;s14;s14;s14;s15;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s24;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2080816 0.0783368 0.0627669 -9.99983 -9.98985 -9.98918 -9.98485 -9.96260 -9.94927 -9.93350 -9.92814 -9.92688 -9.92480 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-0.71650 0.23503 -0.25163 -0.01071 -0.08683 0.05352 -0.66336 -0.23983 -0.02361 0.15309 -0.02076 0.18104 -0.54696 -0.10355 -0.07663 -0.10711 0.18077 0.26401 0.05443 0.07094 -0.06939 0.66988 0.46084 -0.54037 -0.52820 -0.82647 -0.00416 0.74348 0.02333 0.12765 -0.07115 2.79741 1.35549 0.84705 -0.17317 0.08955 -0.73077 0.29147 0.69852 -0.10794 -0.10400 0.71970 0.19242 -0.51753 0.05716 -0.97546 -0.21500 0.26049 -0.13204 -0.17512 0.07158 0.26282 0.48847 -0.17530 -0.24542 -0.06118 -0.03411 -0.44094 0.37904 0.15001 0.02032 0.01326 0.97978 -0.51957 0.09513 0.15381 -0.30306 0.07852 -0.16407 -0.06392 -0.31174 0.05800 -0.29230 -0.11224 -0.62085 0.09529 -0.19550 -0.08259 0.22306 0.20977 0.04706 -0.20572 -0.07219 -0.07514 -0.20980 0.39525 2.19253 0.62211 -1.68764 -0.06596 -0.17537 1.04570 -0.61817 0.61175 0.38803 -1.81393 -0.57193 -0.22800 -0.30032 1.89457 0.51611 0.23245 -0.17687 0.23755 0.01367 -0.20703 0.05013 0.37883 0.78245 0.78423 -2.13488 -0.09565 0.17267 -0.17817 0.01776 -0.30108 -0.06679 -0.03964 0.03909 0.00156 0.07523 -0.00846 0.03201 -0.02222 -0.05874 -0.00099 0.00283 0.00133 -0.01085 -0.00147 0.00068 -0.03941 0.00813 -0.02773 -0.00700 -0.00226 0.02590 -0.00614 -0.02628 -0.00691 -0.00027 -0.04314 0.00957 -0.01152 0.00016 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 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 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 1 -6.5285 -3.4762 -1.8230 7.6176 -162.1081 -161.3546 -178.9236 -13.5352 -18.4185 9.9204 5.3540 6.1075 -11.4615 -13.5352 -18.4185 9.9204 -71.8118 -6.9312 -23.0710 42.4709 -75.8735 -27.6184 18.3943 6.2153 1.5487 28.0350 -15475.8781 -5317.9814 -1396.4209 -27.7518 -370.9999 -173.2029 308.4512 -65.2649 334.4605 -3340.3764 -3088.9494 -1101.2514 191.3820 5.8706 60.4094 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 366.2610999999997 AuxInfo=1/0/N:14,15,18,19,28,29,6,26,27,7,9,16,17,24,8,11,12,13,22,25,23,21,20,10,5,4,3,1,2/E:(1,2)(3,4)(12,13)(16,17)/CRV:5.3,6.3,8.3,9.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,26.1,27.1/rA:56OOO1O1NCCCCC3C3C3C3CCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s5;s1s6;s1;s10;s10;;s8;s8;s11s13;s12s13;s11;s12;s3s13;s2s20;;s2s22;s21;s4s22s24;s22;s23;s26;s27s28;s6;s6;s7;s7;s8;s9;s9;s5;s14;s14;s14;s15;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s24;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2458256 0.0693632 0.0562070 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= 331 331 331 331 331 MxSgAt= 56 MxSgA2= 56. 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 26106 NPrTT= 133045 LenC2= 19771 LenP2D= 58718. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 344 RedAO= T EigKep= 4.17D-04 NBF= 344 NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344 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= 329 329 329 329 329 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1284.09785508354 -1284.16306108103 -0.065205997491 -1282.12313242693 2.039928654107 -1284.46564877923 -2.342516352302 -1284.33349911127 0.132149667957 -1284.58966442259 -0.256165311321 -1284.67964372606 -0.089979303466 -1284.68126282037 -0.001619094309 -1284.68365031123 -0.002387490857 -1284.68379542581 -0.000145114583 -1284.68381953001 -0.000024104200 -1284.68383296890 -0.000013438894 -1284.68385614558 -0.000023176674 -1284.68387902140 -0.000022875819 -1284.68388455922 -0.000005537825 -1284.68420043466 -0.000315875440 -1284.68421625193 -0.000015817266 -1284.68421277100 0.000003480926 -1284.68421663034 -0.000003859345 -1284.68421679457 -0.000000164224 -1284.68421679827 -0.000000003698 -1284.68421679842 -0.000000000157 -1284.68421679849 -0.000000000067 -1284.68421679852 -0.000000000026 -1284.68421680 24 1.279708124963e+03 -8.224470287208e+03 3.044787465440e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 377798 IEndB= 377798 NGot= 939524096 MDV= 939281619 LenX= 939281619 LenY= 939162842 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. -2.56849681e+00 -1.36764511e+00 -7.17242267e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 -0.000300485 -0.003828945 -0.009043247 0.001101205 -0.000010866 -0.001118352 0.038379972 0.074093871 -0.010960226 0.036945540 -0.015364771 0.075858465 0.007319525 -0.001107958 -0.018343473 -0.007084567 0.001248660 0.000987795 0.003851835 -0.001464780 0.003651396 0.004145351 0.003206117 0.006067089 -0.007488175 0.002891438 -0.003498416 0.006197286 0.003793250 -0.004986021 0.003424704 -0.001198331 0.000615977 0.005405251 0.001694415 0.000142841 0.010817175 0.004136196 -0.001172699 0.007239889 -0.001018260 -0.000692408 0.001218505 -0.002816594 -0.004949059 0.000378357 -0.006199881 0.002534103 -0.001190358 0.006380392 -0.001135844 -0.012885534 -0.010415598 -0.003202882 -0.013252828 0.008353366 -0.003150164 -0.029715777 -0.067461608 0.016015856 -0.019811436 0.015508624 -0.019714633 0.001522544 0.001175580 0.004339722 -0.004958126 -0.002433005 -0.014753804 0.015577076 -0.005508567 0.024262126 -0.034310470 0.016881408 -0.066318908 0.004679532 -0.002498500 0.008924192 -0.000783934 0.001700568 -0.000202218 0.005665845 -0.008768407 0.001709839 0.000672512 -0.008816707 -0.010360861 0.002622629 0.000371331 0.004049850 -0.001897781 -0.002899420 0.001487836 -0.002171285 0.000295908 -0.001319754 -0.013478106 0.000601397 0.004635805 -0.005736064 0.002700218 0.005387949 -0.002757957 0.001058500 0.005845910 -0.003198692 -0.001358081 0.001726953 -0.004923773 0.000757755 0.005003800 0.003488269 0.002858684 0.000172254 0.000837692 -0.007337009 -0.000682545 -0.007742280 0.001043056 0.003253353 0.001832945 -0.006862128 -0.000858000 -0.005090165 0.002470972 0.006523585 -0.001454593 0.002672142 -0.006637652 -0.000351049 -0.001353890 -0.000088597 0.001625918 0.000433154 0.000124031 -0.000797279 -0.002428185 0.003320548 0.010388544 0.000958362 0.001967940 0.004582071 -0.002299043 -0.001388232 0.002477728 0.002678210 -0.002126664 0.000785077 -0.000719558 0.000264781 0.001223574 0.003506631 0.003648964 -0.002673034 0.002504300 -0.002168648 -0.000471479 0.001296413 0.000600434 -0.001995538 0.001843552 -0.002433486 0.002085187 -0.003435369 0.000304315 0.000029022 -0.001509011 -0.002120916 0.075858465 0.013640535 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1284.71504886953 -1284.71506402117 -0.000015151637 -1284.71506374328 0.000000277892 -1284.71506411893 -0.000000375657 -1284.71506413291 -0.000000013975 -1284.71506413773 -0.000000004827 -1284.71506413878 -0.000000001043 -1284.71506413890 -0.000000000119 -1284.71506413893 -0.000000000033 -1284.71506414 9 1.278327972918e+03 -8.143040111667e+03 3.005008535975e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 377798 IEndB= 377798 NGot= 939524096 MDV= 939281619 LenX= 939281619 LenY= 939162842 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.849165 -18.783308 -18.761467 -18.741875 -13.983899 -10.002584 -9.999479 -9.996721 -9.987872 -9.968349 -9.951898 -9.936036 -9.934216 -9.934087 -9.931883 -9.926179 -9.926013 -9.925388 -9.924165 -9.923635 -9.923544 -9.922718 -9.916078 -9.910481 -9.906439 -9.896712 -9.893091 -9.888191 -9.887293 -1.033164 -0.958326 -0.955994 -0.934609 -0.826894 -0.804809 -0.790926 -0.749825 -0.727644 -0.719724 -0.718723 -0.701586 -0.697954 -0.679637 -0.638194 -0.631594 -0.621566 -0.619796 -0.604840 -0.599601 -0.571663 -0.556182 -0.536810 -0.531396 -0.530476 -0.517098 -0.506070 -0.483030 -0.473476 -0.462048 -0.447296 -0.436721 -0.436594 -0.430274 -0.422457 -0.420627 -0.413499 -0.407443 -0.393861 -0.392842 -0.388023 -0.386945 -0.379827 -0.375435 -0.371291 -0.370198 -0.366522 -0.363878 -0.360587 -0.356810 -0.351656 -0.349107 -0.348557 -0.343192 -0.342305 -0.337686 -0.332731 -0.330254 -0.327726 -0.317647 -0.314370 -0.311779 -0.305779 -0.303134 -0.299145 -0.294951 -0.287916 -0.258878 -0.246954 -0.240089 -0.224687 -0.223744 -0.215049 -0.210121 -0.199141 -0.174856 -0.123710 -0.085205 -0.060220 -0.048689 -0.040489 -0.003792 0.029000 0.042774 0.049016 0.063718 0.072734 0.081675 0.083487 0.093188 0.094457 0.098782 0.101561 0.106548 0.108166 0.112692 0.118388 0.120292 0.123729 0.127873 0.131600 0.133109 0.135393 0.144348 0.144715 0.147589 0.153837 0.157085 0.160937 0.165614 0.166540 0.166896 0.171339 0.176149 0.176321 0.181922 0.184108 0.186648 0.188158 0.190629 0.196139 0.197405 0.201180 0.203263 0.211120 0.217148 0.219338 0.224935 0.233022 0.234183 0.236231 0.241824 0.248753 0.250279 0.255544 0.257773 0.258799 0.266546 0.267803 0.269539 0.274256 0.279719 0.286297 0.289157 0.294029 0.297642 0.305174 0.308380 0.315216 0.317813 0.321581 0.324944 0.328228 0.332574 0.335610 0.338157 0.341078 0.348512 0.352206 0.353663 0.360943 0.361403 0.364924 0.368488 0.371158 0.375119 0.382589 0.384966 0.386836 0.390604 0.394299 0.395067 0.400505 0.403546 0.412097 0.418088 0.423581 0.425699 0.427665 0.437928 0.439967 0.442743 0.453530 0.456389 0.467288 0.469008 0.478154 0.482411 0.486708 0.498290 0.504918 0.507765 0.514321 0.516920 0.526124 0.534696 0.544834 0.552423 0.573449 0.578004 0.587604 0.592429 0.596738 0.611305 0.624206 0.628024 0.641251 0.654580 0.665363 0.676464 0.683008 0.696742 0.707085 0.723393 0.749125 0.751779 0.761480 0.779481 0.782880 0.785738 0.795587 0.804505 0.833771 0.846418 0.856314 0.864860 0.871305 0.876582 0.897171 0.901664 0.913816 0.924613 0.934122 0.939126 0.945770 0.952865 0.955267 0.965295 0.972156 0.978607 0.984892 0.989501 0.998405 1.009125 1.034249 1.039490 1.044911 1.047574 1.048955 1.068210 1.081191 1.084345 1.088131 1.097048 1.102256 1.104662 1.109399 1.116359 1.119600 1.132733 1.142720 1.155540 1.159710 1.176929 1.190398 1.194924 1.213748 1.227163 1.248383 1.262043 1.271449 1.288899 1.300684 1.316328 1.339904 1.352414 1.358017 1.374820 1.410706 1.441853 1.466043 1.529196 1.666522 1.681022 1.746916 1.783040 22.254217 22.380048 22.457841 22.475767 22.494582 22.520568 22.544449 22.555300 22.570228 22.589448 22.596623 22.625999 22.631397 22.641351 22.643537 22.655038 22.657470 22.661773 22.662849 22.690476 22.722895 22.737717 22.757975 22.807850 31.506488 41.509298 41.538823 41.565562 41.570106 29.114878 29.116716 29.117088 29.117524 22.049111 15.954691 15.954258 15.954331 15.955485 15.955174 15.959076 15.951956 15.961119 15.955931 15.954080 15.955404 15.954670 15.954583 15.952106 15.953018 15.954402 15.959150 15.953009 15.953208 15.956757 15.955291 15.955898 15.956438 15.956827 2.552092 2.499879 2.607600 2.601574 1.712862 1.577750 1.553885 1.817378 1.513917 1.514347 1.659593 1.625915 1.695192 1.567183 1.503715 1.577702 1.379524 1.562705 1.574307 1.667365 1.718625 1.628370 1.479896 1.410148 1.419953 1.579144 1.640150 1.418909 1.418684 1.475618 1.314832 1.135053 1.334970 1.422131 1.268385 1.360585 1.210626 1.310906 1.384829 1.108717 1.206098 1.195682 1.299261 1.651754 1.202506 1.232928 1.441841 1.295218 1.486954 2.059624 1.676636 1.571509 1.409531 1.104436 1.230048 1.501672 1.244337 1.242378 1.366428 1.249025 1.590070 1.541059 1.518348 1.334055 1.259817 1.321697 1.665592 1.377163 1.311993 2.002141 1.246887 1.919919 2.167044 1.908398 2.378909 1.705837 1.934489 1.724341 1.546825 1.617341 1.465401 1.916534 1.955478 1.752293 2.194669 1.415031 1.044519 1.316061 1.282711 1.266719 1.049960 1.536742 1.462675 1.177682 1.262012 1.951720 1.266191 1.272494 1.297547 1.228054 1.275426 1.225464 1.430374 1.151464 1.323682 1.153670 1.457432 1.369407 1.372237 1.379737 1.263829 1.189746 1.243777 1.124512 1.533669 1.402219 1.300162 1.602396 1.356029 1.443200 1.318635 1.951357 1.426259 1.272121 1.547538 1.602179 1.400486 1.638598 1.286407 1.529942 1.486563 1.456159 1.341453 1.393862 1.371693 1.285810 1.233878 1.642653 1.508980 1.357367 1.467772 1.421252 1.665602 1.463249 1.433345 1.383168 1.786597 1.444341 1.651428 1.654695 1.675337 1.889580 1.648668 1.744308 1.889584 1.905576 1.745160 1.959437 1.834508 1.942727 1.653474 1.715914 1.695046 2.156426 1.778694 1.868667 1.735902 1.773958 1.855648 1.932074 1.946539 1.976601 1.938741 2.099694 2.033552 2.013454 1.909285 2.425810 2.418964 2.239161 2.287495 2.006987 2.180496 1.859218 1.844113 2.063500 2.362414 1.980654 2.184554 1.888199 1.785847 1.764932 1.999351 2.075894 2.288194 2.455346 2.198480 1.866097 1.946385 2.158372 2.469725 2.437145 2.772084 2.822000 3.142581 2.421566 2.477457 2.272728 2.142974 2.163419 2.239499 2.582451 2.447485 2.472041 2.282656 2.199959 2.588996 2.467967 2.397976 2.574148 2.429140 2.424398 2.598927 2.503467 2.639054 2.770141 2.970102 2.661116 2.815022 2.844734 2.819698 2.802493 2.957990 2.914585 2.873440 2.909295 2.831597 2.947333 2.927343 2.986927 2.997824 2.873342 2.890170 2.886231 2.773103 2.903664 2.689366 2.855832 2.770311 2.828730 2.726162 2.934102 2.638261 2.857951 2.751188 2.829397 2.630503 2.692442 2.777049 2.664339 2.718450 2.830175 2.768496 2.791596 2.741260 2.944690 2.789277 2.682928 2.800369 2.793852 2.814469 2.727172 2.916356 2.798816 2.811059 2.919465 2.853334 2.881487 2.783990 2.921851 2.977604 3.687333 5.162875 5.220096 5.423420 5.404783 57.411624 57.409559 57.409219 57.410581 57.414678 57.411619 57.409565 57.403457 57.403134 57.414296 57.398710 57.395031 57.395826 57.391528 57.383605 57.395248 57.384711 57.396685 57.398499 57.386829 57.390103 57.397800 57.382798 57.385564 80.073112 105.843490 105.844183 105.842966 105.841609 1.278327972918D+03 PT37210S 2017-09-19T03:10:50.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 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|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 1.13227 0.85943 0.93695 0.91028 1.00044 1.35966 1.09323 0.18955 0.45416 0.33498 1.13230 0.85930 0.94716 0.91279 1.21206 1.05712 1.18383 0.39968 0.21379 0.34696 1.13246 0.85918 0.97624 0.84761 1.28818 1.13838 0.97328 0.35984 0.23222 0.33545 1.13243 0.85924 0.97174 0.83880 1.04580 1.26229 1.10186 0.33162 0.41701 0.23608 1.15944 0.83091 0.83895 0.78190 1.13013 0.93001 0.96240 0.32506 0.14951 0.18924 1.17428 0.81414 0.72673 0.62621 0.87722 0.87632 0.91688 0.11983 0.08890 0.21428 1.17434 0.81421 0.72938 0.64256 0.94013 0.85620 0.82604 0.23506 0.06191 0.09026 1.17440 0.81419 0.73427 0.53038 0.89535 0.78046 0.89650 0.12685 0.01024 0.06947 1.17443 0.81408 0.74810 0.63551 0.85280 0.96116 0.76867 0.08618 0.17566 0.07892 1.17440 0.81370 0.76682 0.37173 0.77806 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 54 H 1S 2S 55 H 1S 2S 56 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 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|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 1.13230 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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 -0.295522 -0.277260 -0.206716 -0.237670 -0.315490 -0.426118 -0.365754 -0.034714 -0.260433 0.044369 0.336183 0.344070 0.347454 -0.708311 -0.687350 -0.484532 -0.576423 -0.852337 -0.798287 -0.021257 0.226241 0.191375 0.189653 -0.388841 0.128439 -0.353364 -0.365238 -0.245985 -0.204760 0.214961 0.192776 0.194059 0.232321 0.202897 0.205242 0.243015 0.234615 0.240206 0.209123 0.199224 0.214369 0.200085 0.228258 0.255856 0.281605 0.232027 0.275466 0.225485 0.224412 0.244290 0.231250 0.295360 0.282072 0.263383 0.238339 0.237883 0.00000 -3.21400609e+00 -1.97135652e+00 -9.31411827e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.1692 -5.0107 -0.2367 9.5864 -177.8806 -163.1166 -172.7524 -21.0938 -13.8685 2.1328 -6.6307 8.1333 -1.5026 -21.0938 -13.8685 2.1328 -280.8938 -51.1466 15.9494 31.3889 -111.6678 -14.0857 5.8942 11.4746 -18.2492 3.9797 -19516.3038 -5092.4708 -685.8174 -640.3435 -608.0215 -413.9697 113.7327 32.0062 47.5780 -3706.9513 -3327.7821 -978.2533 -7.6949 -6.5092 -3.4321 0 -1284.7150641 8.373E-9 1.486E-5 -4.929771,6.0468997,-1.1171287,-15.6827122,-10.3109102,1.5857209 C01 [X(C24H27N1O4)] -3.2140061 -1.9713565 -0.0931412 @ -0.000011422 0.000035595 -0.000005174 0.000002131 0.000011329 -0.000001564 -0.000032595 -0.000070743 0.000008657 -0.000071702 -0.000015645 -0.000032967 0.000000203 0.000004301 0.000006498 0.000011412 -0.000019217 -0.000015232 0.000000551 -0.000002895 0.000016066 -0.000014894 0.000003696 -0.000007832 -0.000003993 -0.000027735 0.000022688 0.000025052 0.000019872 -0.000002556 0.000010378 -0.000013701 0.000013974 -0.000030445 -0.000023578 0.000011312 -0.000013895 0.000022965 -0.000007165 -0.000008161 0.000002254 -0.000001474 -0.000006256 0.000002230 0.000001677 -0.000001129 -0.000004201 -0.000007657 0.000022289 -0.000019607 0.000008763 0.000021880 0.000006339 -0.000018423 0.000008608 0.000001065 0.000002082 0.000017518 0.000064280 -0.000002064 0.000024700 -0.000021851 0.000008153 -0.000004825 -0.000002665 -0.000006432 0.000005671 0.000005453 0.000010413 -0.000013278 -0.000006767 -0.000009927 0.000063998 0.000012729 0.000035471 -0.000008690 -0.000001692 -0.000002558 0.000002958 -0.000003757 -0.000001685 -0.000006760 0.000006835 -0.000003600 0.000003822 0.000010316 0.000000965 -0.000006749 0.000003665 0.000001048 0.000002795 0.000005934 0.000003613 -0.000000261 -0.000001027 0.000002789 0.000013791 0.000000583 -0.000009712 0.000006314 0.000001514 -0.000012023 -0.000000343 0.000001874 -0.000008853 0.000004437 0.000016653 0.000002299 0.000006689 -0.000004878 -0.000009149 -0.000002013 -0.000006272 -0.000002697 -0.000000125 0.000008957 0.000000228 0.000001816 -0.000002496 -0.000005373 0.000003897 0.000005784 -0.000000765 0.000001849 0.000001967 -0.000009697 0.000001600 -0.000006084 0.000002286 -0.000000559 -0.000001540 0.000000129 -0.000004079 0.000004509 0.000004327 -0.000006417 -0.000003055 -0.000000858 -0.000017733 -0.000004710 0.000000772 0.000000960 0.000006337 0.000007672 -0.000000900 -0.000004474 0.000009429 -0.000001545 -0.000000345 0.000004062 0.000003069 -0.000001070 0.000002590 -0.000000309 -0.000001381 0.000004092 -0.000000015 -0.000001633 -0.000001545 0.000002378 0.000001875 -0.000000222 -0.000002425 0.000001924 -0.000002648 0.000000754 0.000002185 -0.000002203 366.2610999999997 AuxInfo=1/0/N:14,15,18,19,28,29,6,26,27,7,9,16,17,24,8,11,12,13,22,25,23,21,20,10,5,4,3,1,2/E:(1,2)(3,4)(12,13)(16,17)/CRV:5.3,6.3,8.3,9.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,26.1,27.1/rA:56OOO1O1NCCCCC3C3C3C3CCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s5;s1s6;s1;s10;s10;;s8;s8;s11s13;s12s13;s11;s12;s3s13;s2s20;;s2s22;s21;s4s22s24;s22;s23;s26;s27s28;s6;s6;s7;s7;s8;s9;s9;s5;s14;s14;s14;s15;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s24;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000181907 EM64L-G09RevD.01 19-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C24H27NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 366.2610999999997 0 1 AuxInfo=1/0/N:14,15,18,19,28,29,6,26,27,7,9,16,17,24,8,11,12,13,22,25,23,21,20,10,5,4,3,1,2/E:(1,2)(3,4)(12,13)(16,17)/CRV:5.3,6.3,8.3,9.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,26.1,27.1/rA:56OOO1O1NCCCCC3C3C3C3CCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s5;s1s6;s1;s10;s10;;s8;s8;s11s13;s12s13;s11;s12;s3s13;s2s20;;s2s22;s21;s4s22s24;s22;s23;s26;s27s28;s6;s6;s7;s7;s8;s9;s9;s5;s14;s14;s14;s15;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s24;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32289.inp" -scrdir="/scratch/" chk=000181907-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 000181907 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000094 0.000024 0.061383 0.015940 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.242088e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2574.9885517465 344 804 344 105 105 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 56 56 56 1.00e+00 60 F C24H27NO4 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 0 0 0 366.2610999999997 AuxInfo=1/0/N:14,15,18,19,28,29,6,26,27,7,9,16,17,24,8,11,12,13,22,25,23,21,20,10,5,4,3,1,2/E:(1,2)(3,4)(12,13)(16,17)/CRV:5.3,6.3,8.3,9.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,26.1,27.1/rA:56OOO1O1NCCCCC3C3C3C3CCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s5;s1s6;s1;s10;s10;;s8;s8;s11s13;s12s13;s11;s12;s3s13;s2s20;;s2s22;s21;s4s22s24;s22;s23;s26;s27s28;s6;s6;s7;s7;s8;s9;s9;s5;s14;s14;s14;s15;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s24;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2458257 0.0693632 0.0562070 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 26106 NPrTT= 133045 LenC2= 19771 LenP2D= 58718. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 344 RedAO= T EigKep= 4.17D-04 NBF= 344 NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344 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= 329 329 329 329 329 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1284.12946943167 -1284.19853711328 -0.069067681616 -1283.93823972484 0.260297388440 -1282.34078247541 1.597457249432 -1282.34122996410 -0.000447488685 -1280.22088409875 2.120345865347 -1281.30532717792 -1.084443079167 -1258.75643495854 22.548892219377 -1282.22668839156 -23.470253433022 -1284.29865261208 -2.071964220519 -1284.41706030418 -0.118407692099 -1284.66724402115 -0.250183716975 -1284.70027021695 -0.033026195801 -1284.71400934880 -0.013739131850 -1284.71486998999 -0.000860641187 -1284.71498923591 -0.000119245923 -1284.71504710331 -0.000057867395 -1284.71507056527 -0.000023461958 -1284.71507454518 -0.000003979912 -1284.71507498486 -0.000000439681 -1284.71507515060 -0.000000165740 -1284.71507515675 -0.000000006155 -1284.71507515814 -0.000000001382 -1284.71507515834 -0.000000000200 -1284.71507515887 -0.000000000528 -1284.71507516 25 1.278327903267e+03 -8.143039908612e+03 3.005008378440e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 378370 IEndB= 378370 NGot= 939524096 MDV= 939281047 LenX= 939281047 LenY= 939162270 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= 56. Will process 57 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 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= 939523188 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= 610000000 NMat= 171 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= 171 NMatS0= 171 NMatT0= 0 NMatD0= 171 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 2.51D-14 1.00D-09 XBig12= 1.16D+03 1.47D+01. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 2.51D-14 1.00D-09 XBig12= 5.54D+02 3.84D+00. 168 vectors produced by pass 2 Test12= 2.51D-14 1.00D-09 XBig12= 2.13D+00 1.09D-01. 168 vectors produced by pass 3 Test12= 2.51D-14 1.00D-09 XBig12= 1.76D-03 4.04D-03. 107 vectors produced by pass 4 Test12= 2.51D-14 1.00D-09 XBig12= 3.61D-07 3.92D-05. 13 vectors produced by pass 5 Test12= 2.51D-14 1.00D-09 XBig12= 3.35D-11 3.54D-07. 2 vectors produced by pass 6 Test12= 2.51D-14 1.00D-09 XBig12= 4.74D-15 3.62D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 794 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 307.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 423.412 -16.856 323.816 -26.720 -4.192 174.107 787.492 27.442 598.034 -102.271 -10.618 322.089 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11110.400S 2017-09-19T03:57:29.000+02:00 -18.84917 -18.78331 -18.76147 -18.74188 -13.98389 -10.00259 -9.99948 -9.99672 -9.98787 -9.96835 -9.95190 -9.93604 -9.93421 -9.93409 -9.93188 -9.92618 -9.92602 -9.92539 -9.92417 -9.92364 -9.92355 -9.92272 -9.91608 -9.91048 -9.90644 -9.89671 -9.89309 -9.88819 -9.88729 -1.03317 -0.95833 -0.95600 -0.93461 -0.82689 -0.80481 -0.79093 -0.74983 -0.72764 -0.71972 -0.71872 -0.70159 -0.69795 -0.67964 -0.63820 -0.63160 -0.62156 -0.61980 -0.60484 -0.59960 -0.57166 -0.55618 -0.53681 -0.53140 -0.53048 -0.51710 -0.50607 -0.48303 -0.47348 -0.46205 -0.44730 -0.43672 -0.43660 -0.43027 -0.42246 -0.42063 -0.41350 -0.40744 -0.39386 -0.39284 -0.38802 -0.38695 -0.37983 -0.37544 -0.37129 -0.37020 -0.36652 -0.36388 -0.36059 -0.35681 -0.35166 -0.34911 -0.34856 -0.34319 -0.34230 -0.33769 -0.33273 -0.33025 -0.32773 -0.31765 -0.31437 -0.31178 -0.30578 -0.30313 -0.29914 -0.29495 -0.28792 -0.25888 -0.24695 -0.24009 -0.22469 -0.22375 -0.21505 -0.21012 -0.19914 -0.17485 -0.12371 -0.08521 -0.06022 -0.04869 -0.04049 -0.00379 0.02900 0.04277 0.04901 0.06372 0.07274 0.08167 0.08349 0.09319 0.09446 0.09878 0.10156 0.10655 0.10817 0.11269 0.11839 0.12029 0.12373 0.12787 0.13160 0.13311 0.13539 0.14435 0.14471 0.14759 0.15384 0.15709 0.16094 0.16562 0.16654 0.16689 0.17134 0.17615 0.17632 0.18192 0.18411 0.18664 0.18816 0.19063 0.19614 0.19740 0.20118 0.20326 0.21112 0.21715 0.21933 0.22494 0.23303 0.23419 0.23623 0.24182 0.24874 0.25027 0.25554 0.25777 0.25879 0.26654 0.26780 0.26954 0.27424 0.27972 0.28629 0.28915 0.29402 0.29764 0.30517 0.30838 0.31521 0.31781 0.32158 0.32494 0.32823 0.33257 0.33561 0.33815 0.34108 0.34851 0.35221 0.35366 0.36093 0.36139 0.36492 0.36849 0.37116 0.37512 0.38259 0.38496 0.38683 0.39060 0.39429 0.39506 0.40050 0.40354 0.41209 0.41809 0.42357 0.42569 0.42766 0.43792 0.43997 0.44274 0.45353 0.45638 0.46728 0.46900 0.47815 0.48241 0.48671 0.49829 0.50492 0.50776 0.51433 0.51693 0.52612 0.53470 0.54483 0.55242 0.57344 0.57799 0.58761 0.59243 0.59673 0.61130 0.62421 0.62803 0.64125 0.65457 0.66536 0.67647 0.68301 0.69674 0.70709 0.72339 0.74913 0.75179 0.76148 0.77948 0.78288 0.78574 0.79559 0.80451 0.83377 0.84642 0.85631 0.86486 0.87131 0.87658 0.89717 0.90166 0.91382 0.92461 0.93412 0.93912 0.94576 0.95286 0.95527 0.96529 0.97216 0.97861 0.98489 0.98950 0.99840 1.00912 1.03425 1.03949 1.04491 1.04757 1.04896 1.06821 1.08119 1.08433 1.08813 1.09705 1.10225 1.10465 1.10940 1.11635 1.11960 1.13274 1.14272 1.15554 1.15971 1.17693 1.19040 1.19491 1.21374 1.22716 1.24838 1.26204 1.27145 1.28890 1.30068 1.31633 1.33991 1.35241 1.35801 1.37482 1.41071 1.44185 1.46604 1.52920 1.66652 1.68101 1.74691 1.78303 22.25422 22.38005 22.45784 22.47577 22.49458 22.52057 22.54445 22.55530 22.57023 22.58945 22.59662 22.62600 22.63139 22.64135 22.64354 22.65504 22.65747 22.66177 22.66285 22.69047 22.72289 22.73771 22.75797 22.80785 31.50650 41.50930 41.53882 41.56556 41.57010 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 54 55 56 O O O O N C C C C C C C C C C C C C C C C C C C C C 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 -0.295508 -0.277232 -0.206719 -0.237660 -0.315527 -0.426146 -0.365744 -0.034550 -0.260434 0.044344 0.336221 0.344067 0.347424 -0.708380 -0.687372 -0.484486 -0.576440 -0.852314 -0.798308 -0.021281 0.226165 0.191449 0.189600 -0.388803 0.128426 -0.353370 -0.365229 -0.245974 -0.204768 0.214963 0.192787 0.194048 0.232315 0.202854 0.205248 0.243007 0.234611 0.240206 0.209138 0.199238 0.214366 0.200086 0.228256 0.255854 0.281613 0.232018 0.275456 0.225482 0.224417 0.244288 0.231253 0.295368 0.282080 0.263378 0.238335 0.237883 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O O N C C C C C C C C C C C C C C C C C C C C C C C C -0.295508 -0.277232 -0.206719 -0.237660 -0.080915 -0.018397 0.060620 0.168305 0.187822 0.044344 0.336221 0.344067 0.347424 -0.059798 -0.044664 -0.228632 -0.294827 -0.119358 -0.098350 -0.021281 0.226165 0.191449 0.189600 -0.093435 0.128426 -0.071289 -0.101851 -0.007639 0.033114 0.00000 3.24081358e+00 1.92206518e+00 -1.63135442e-01 4.23411628e+02 -1.68561031e+01 3.23815518e+02 -2.67197838e+01 -4.19219385e+00 1.74107344e+02 -0.0008 -0.0005 0.0004 2.3043 4.0691 7.4918 14.5294 16.6591 23.3018 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.2416 16.2526 23.2401 25.2809 38.6671 44.0878 53.4999 64.5258 90.9659 96.1119 112.1260 132.8378 141.2744 152.3111 158.5668 171.2908 172.8485 191.5805 198.1382 206.8261 213.1737 230.7385 244.2899 257.7493 266.0914 278.6949 283.7587 292.9025 315.0131 333.3262 359.4919 373.9594 418.4087 430.4239 444.3071 456.9115 474.1134 476.9482 495.9300 500.3946 510.2710 521.9370 525.7522 537.9684 560.4078 574.2779 589.5674 628.3986 661.4210 666.9248 695.0357 715.1889 751.5275 760.6367 765.2839 781.6591 786.6056 813.9192 828.2783 831.7376 875.3113 885.3296 894.9755 897.9489 905.1217 908.0546 909.4995 925.6320 931.5546 936.8586 956.0102 973.9578 974.9765 1003.4369 1003.4417 1012.3026 1026.6421 1036.2721 1045.2444 1050.1057 1053.2243 1072.6872 1096.1700 1106.9607 1111.1618 1127.8140 1130.0701 1155.3096 1161.6550 1171.1544 1178.6834 1193.6791 1199.5255 1226.5983 1239.0466 1242.7840 1261.5755 1275.0890 1282.5038 1309.0109 1317.8498 1323.5735 1333.2891 1351.8346 1362.0479 1369.0912 1378.0655 1382.4106 1389.5103 1399.2008 1399.9418 1400.3107 1417.0375 1430.9226 1437.3724 1446.1295 1453.0264 1459.3568 1460.2859 1462.9865 1464.2412 1467.1450 1474.7393 1482.2620 1483.5496 1485.4917 1489.4351 1494.5265 1525.5515 1551.7490 1569.7892 1583.4584 1607.8752 1615.1327 1619.6976 2890.5068 2967.2898 2971.9781 2975.0061 2976.0813 2976.5702 2986.8811 2991.7719 3032.4659 3048.8549 3055.6154 3060.6713 3065.8778 3070.6901 3071.3665 3072.8272 3090.0696 3091.9938 3095.6528 3140.5901 3148.0166 3152.7654 3165.4646 3165.7680 3176.4383 3190.3055 3408.4037 4.8579 4.7111 6.2043 3.9082 4.6229 2.6662 5.1859 4.1035 4.2231 3.8541 1.0579 5.5593 3.2477 4.0660 4.8216 4.2158 1.4916 2.4576 2.1528 1.3177 1.8987 3.1398 2.1096 1.3634 4.9274 5.0191 3.0229 4.5009 3.5648 3.6751 3.7006 3.2512 3.8546 3.3191 3.7080 2.2272 4.9618 3.9993 4.2252 3.5778 5.1917 5.4535 3.8308 4.5004 5.0108 4.7289 6.4002 5.6073 1.6370 3.3779 3.7695 4.6417 5.0546 2.7074 4.7329 2.5992 1.7438 2.0709 2.1838 5.8070 3.0472 1.4055 2.4972 1.5683 1.5953 1.8796 1.4884 1.6282 2.4077 1.4258 3.1358 2.5770 1.3700 1.3797 1.5954 2.2673 2.0358 1.7235 1.6126 1.5459 1.8953 3.5552 2.0363 2.3040 2.3796 1.7339 2.0841 1.8437 1.3300 2.4116 3.0816 2.2625 1.1926 2.0985 1.6272 1.7497 1.4091 1.7632 1.1359 1.4354 3.9926 1.3151 4.5350 1.3861 1.4705 1.2870 5.2022 1.4023 1.2281 1.9592 2.6887 1.2651 3.1309 1.8691 1.1271 2.6194 1.1265 1.0501 2.6634 1.0539 1.0550 1.0905 1.1339 1.0860 1.0583 1.3863 1.0865 1.0698 11.2351 10.8864 7.1896 7.9425 5.9285 7.6572 7.2227 1.0709 1.0364 1.0675 1.0401 1.0559 1.0570 1.0368 1.0637 1.0894 1.0981 1.0943 1.0988 1.0969 1.0979 1.1008 1.0995 1.1000 1.0998 1.1003 1.0862 1.0918 1.0901 1.0931 1.0935 1.1003 1.0921 1.0736 0.0006 0.0007 0.0020 0.0015 0.0041 0.0031 0.0087 0.0101 0.0206 0.0210 0.0078 0.0578 0.0382 0.0556 0.0714 0.0729 0.0263 0.0531 0.0498 0.0332 0.0508 0.0985 0.0742 0.0534 0.2056 0.2297 0.1434 0.2275 0.2084 0.2406 0.2818 0.2679 0.3976 0.3623 0.4313 0.2740 0.6571 0.5360 0.6123 0.5278 0.7965 0.8753 0.6239 0.7674 0.9272 0.9189 1.3107 1.3046 0.4219 0.8852 1.0729 1.3988 1.6820 0.9229 1.6331 0.9357 0.6357 0.8083 0.8827 2.3669 1.3755 0.6491 1.1785 0.7450 0.7700 0.9131 0.7254 0.8220 1.2310 0.7373 1.6886 1.4403 0.7673 0.8185 0.9465 1.3689 1.2642 1.0905 1.0381 1.0044 1.2387 2.4103 1.4416 1.6634 1.7310 1.2994 1.5681 1.4499 1.0574 1.9489 2.5225 1.8994 1.0110 1.8603 1.4719 1.5922 1.3213 1.6890 1.1008 1.4491 4.0854 1.3574 4.7498 1.4924 1.6073 1.4213 5.8207 1.5790 1.3970 2.2599 3.1047 1.4616 3.7041 2.2548 1.3720 3.2275 1.4013 1.3177 3.3463 1.3290 1.3327 1.3830 1.4529 1.4058 1.3723 1.8024 1.4201 1.4079 15.4057 15.4446 10.4385 11.7334 9.0303 11.7688 11.1640 5.2715 5.3767 5.5552 5.4235 5.5103 5.5177 5.4498 5.6093 5.9025 6.0138 6.0200 6.0644 6.0747 6.0991 6.1179 6.1170 6.1886 6.1950 6.2124 6.3119 6.3748 6.3842 6.4534 6.4569 6.5411 6.5490 7.3483 1.1820 0.4436 0.0327 0.3993 0.5019 0.0392 0.9756 0.5212 0.1264 1.7897 0.2195 3.7189 0.9974 1.5464 0.2810 6.1418 3.0421 7.0201 4.4310 1.2847 7.0841 0.1814 1.3306 0.7818 1.1215 5.5188 3.1374 6.6387 4.7776 6.6644 3.1779 7.3980 3.4876 2.1637 0.6229 3.9684 6.7069 8.3512 0.7752 2.0949 3.8395 8.3292 10.8202 6.9192 3.3704 3.5350 7.8281 4.6257 114.1173 3.9891 13.9693 1.2277 13.1415 33.9144 59.3225 47.3456 37.3608 2.7346 8.8535 43.2711 7.7921 0.3827 6.5760 10.9885 15.4008 24.4163 9.7967 21.6443 69.6491 1.3910 8.7972 17.1219 2.1827 2.3802 17.3024 4.1507 15.6159 8.1038 7.0223 4.8586 18.9418 7.2785 6.8190 30.1964 16.9565 129.1270 49.7686 14.6628 26.3311 263.0929 194.2628 25.7573 1.5650 36.6101 2.1930 1.4984 2.9020 5.1542 0.9543 3.4454 394.5285 30.8549 147.4730 7.1875 5.0047 25.9238 8.1763 4.3393 32.7157 14.9104 4.7949 13.8451 59.9956 19.1684 25.3106 71.1430 10.8353 11.5451 0.2167 0.6548 4.3068 14.8530 28.5576 4.9420 7.2333 26.7431 20.7601 41.8209 188.2478 277.9865 7.2983 24.0834 37.3590 115.0257 41.1994 113.4372 31.4963 11.4033 2.3687 35.5344 39.2457 23.3952 83.7337 18.0701 24.6482 17.1368 7.5815 17.8259 77.5286 43.1991 34.9970 50.4318 5.0700 17.4019 3.2721 3.6783 4.0504 11.2940 3.2516 15.8789 2.9166 2.3767 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 0.00 -0.02 -0.09 0.00 -0.03 -0.04 -0.01 -0.01 0.10 0.07 0.09 0.16 -0.02 -0.01 0.05 0.00 0.00 -0.11 -0.02 0.05 -0.03 -0.06 0.04 0.13 0.01 -0.05 -0.10 0.00 -0.02 -0.06 0.01 -0.01 -0.07 -0.01 -0.03 -0.02 0.00 -0.02 0.01 -0.06 -0.03 0.21 -0.07 0.11 0.14 0.01 -0.01 -0.04 -0.01 -0.03 0.01 0.02 0.00 -0.11 -0.03 -0.05 -0.01 0.00 -0.01 0.05 0.01 0.00 0.04 0.03 0.02 0.01 0.01 -0.02 -0.06 0.03 0.04 0.10 0.05 0.05 0.10 0.04 0.03 -0.01 -0.01 -0.05 -0.14 0.03 0.00 -0.10 0.00 -0.04 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