Gaussian 09 GINC-KIMIK2080 CBGUSER 000043633 EM64L-G09RevD.01 10-May-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 386.2491999999997 0 1 AuxInfo=1/0/N:17,30,29,22,18,19,21,24,13,12,10,28,27,11,15,14,8,23,26,25,9,16,20,7,5,3,6,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3,25.1,26.1/rA:55OOO1OO1ONCC3CC3CCC3C3C3CC3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s8;s9;s7;s11s12;s9;s10;s14s15;s7;s11;s14;s1s16;s15;s18s19;s2s20;s21s23;s1s3;s2s5;s4s25;s6s26;s4;s6;s8;s10;s10;s12;s12;s13;s13;s17;s17;s17;s18;s19;s21;s22;s24;s27;s27;s28;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11385.inp" -scrdir="/scratch/" chk=000043633.chk nprocshared=4 mem=3GB #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 000043633 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 16 16 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 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 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 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 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 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 (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 4 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 16 17 17 17 18 18 19 19 20 21 21 22 23 24 25 26 27 27 28 28 29 29 29 30 30 30 20 25 23 26 25 27 29 26 28 30 8 12 17 9 10 31 11 14 15 32 33 13 18 13 34 35 36 37 16 19 16 21 20 38 39 40 22 41 22 42 23 24 43 44 24 45 27 28 46 47 48 49 50 51 52 53 54 55 1.3667 1.4045 1.3636 1.4058 1.2237 1.4138 1.424 1.2236 1.4138 1.4239 1.4861 1.4717 1.4668 1.5325 1.5457 1.1011 1.4087 1.4183 1.5124 1.0981 1.0954 1.5033 1.3981 1.5258 1.0987 1.0973 1.0967 1.0977 1.4809 1.4067 1.4117 1.4033 1.4064 1.0937 1.0958 1.0963 1.3894 1.0868 1.3953 1.084 1.3981 1.3913 1.087 1.0863 1.39 1.0865 1.5071 1.5071 1.0949 1.0948 1.095 1.0948 1.0942 1.0932 1.0942 1.0942 1.0932 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 20 23 27 28 8 8 12 7 7 7 9 9 10 8 8 11 8 8 8 15 15 32 9 9 13 7 7 7 13 13 34 11 11 11 12 12 36 9 9 16 10 10 16 14 14 15 7 7 7 38 38 39 11 11 22 14 14 22 1 1 16 15 15 24 18 18 19 2 2 20 21 21 23 1 1 3 2 2 5 4 4 4 25 25 46 6 6 6 26 26 48 4 4 4 50 50 51 6 6 6 53 53 54 1 2 4 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 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 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 25 26 29 30 12 17 17 9 10 31 10 31 31 11 14 14 15 32 33 32 33 33 13 18 18 13 34 35 34 35 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108.6029 108.667 110.9219 110.4306 108.3206 110.421 108.7052 110.2045 108.7007 110.4313 108.3216 110.4303 108.6948 110.206 108.6981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 25 25 20 20 26 26 23 23 29 29 29 27 27 27 30 30 30 28 28 28 12 12 12 17 17 17 8 8 8 17 17 17 8 8 8 12 12 12 7 7 10 10 31 31 7 7 7 9 9 9 31 31 31 8 8 14 14 8 8 11 11 8 8 32 32 33 33 9 9 9 18 18 18 9 9 13 13 7 7 7 34 34 34 35 35 35 9 9 19 19 9 9 16 16 10 10 21 21 10 10 16 16 14 14 15 15 11 11 41 41 14 14 42 42 1 1 16 16 15 15 43 43 2 2 20 20 1 1 1 3 3 3 2 2 2 5 5 5 1 1 1 1 2 2 2 2 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 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 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 25 25 25 25 25 25 26 26 26 26 26 26 20 20 25 25 23 23 26 26 27 27 27 29 29 29 28 28 28 30 30 30 8 8 8 8 8 8 12 12 12 12 12 12 17 17 17 17 17 17 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 15 15 13 13 13 13 13 13 18 18 18 18 13 13 13 13 13 13 13 13 13 16 16 16 16 19 19 19 19 16 16 16 16 21 21 21 21 20 20 20 20 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 27 27 27 27 27 27 28 28 28 28 28 28 16 23 3 27 20 24 5 28 25 46 47 50 51 52 26 48 49 53 54 55 9 10 31 9 10 31 13 34 35 13 34 35 38 39 40 38 39 40 11 14 11 14 11 14 15 32 33 15 32 33 15 32 33 13 18 13 18 16 19 16 19 16 21 16 21 16 21 12 36 37 12 36 37 22 41 22 41 11 36 37 11 36 37 11 36 37 15 20 15 20 22 42 22 42 14 20 14 20 24 43 24 43 1 23 1 23 19 44 19 44 18 44 18 44 2 24 2 24 23 45 23 45 21 45 21 45 4 46 47 4 46 47 6 48 49 6 48 49 -89.9997 85.4224 -0.0536 179.9996 90.602 -90.0018 -0.0479 179.9914 -179.9969 -61.1914 61.1345 61.047 179.9836 -61.0909 -179.9901 -61.1856 61.1707 61.0624 179.9874 -61.0842 50.8533 173.682 -66.3893 172.3323 -64.839 55.0897 -66.6359 55.8339 174.4531 169.9574 -67.5729 51.0463 66.9563 -55.3742 -176.1367 -171.077 66.5925 -54.17 -20.3216 162.6729 -144.6537 38.3407 98.6632 -78.3424 -178.2255 -57.5359 61.5642 -53.0374 67.6522 -173.2477 61.7869 -177.5235 -58.4234 4.8293 -178.4274 -178.1959 -1.4525 -3.2956 178.3047 179.7097 1.31 36.2811 -145.6976 -85.926 92.0953 157.6032 -24.3754 -19.2005 -140.5802 102.0977 164.0381 42.6585 -74.6636 0.9356 -178.5756 177.7218 -1.7894 49.7222 171.762 -70.766 -72.9793 49.0605 166.5325 170.455 -67.5052 49.9668 -17.8258 162.0551 160.4987 -19.6203 -0.6828 174.9686 -179.0309 -3.3796 0.0214 -179.8662 -177.98 2.1324 -179.618 0.7408 -1.621 178.7378 -6.0482 178.7805 173.8342 -1.3371 -0.3046 -179.0905 179.2118 0.4259 0.187 178.9732 -175.7578 3.0284 3.8934 -175.4956 179.3954 0.0064 0.2367 -179.3641 179.8823 0.2815 -178.8351 0.7622 0.5647 -179.8381 -178.9858 61.3678 -59.4061 1.0671 -118.5794 120.6467 -178.9832 61.3702 -59.388 1.0559 -118.5907 120.6511 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 309 330 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 55 55 55 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= 26565 NPrTT= 136165 LenC2= 21281 LenP2D= 63964. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 350 RedAO= T EigKep= 2.66D-04 NBF= 350 NBsUse= 350 1.00D-06 EigRej= -1.00D+00 NBFU= 350 Using GEDIIS/GDIIS optimizer. local minimum Step number 73 out of a maximum of 309 All quantities printed in internal units (Hartrees-Bohrs-Radians) 1 2 3 0.00125965 0.00000114 0.00000000 0.00000041 0.00000000 0.00000000 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 A102 A103 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 2.70446 2.66953 2.68883 2.72023 2.34635 2.76446 2.77077 2.33075 2.74802 2.76291 2.80915 2.80626 2.79465 2.89683 2.92843 2.12814 2.67557 2.70430 2.86999 2.09508 2.08443 2.87182 2.67753 2.90037 2.11794 2.08854 2.09213 2.09301 2.81320 2.68360 2.70462 2.66596 2.67702 2.08312 2.11584 2.08614 2.66346 2.07322 2.66452 2.06484 2.66786 2.66819 2.07021 2.07044 2.65158 2.06639 2.88059 2.86579 2.10079 2.09233 2.10257 2.09996 2.09591 2.08054 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2.08801 2.10281 2.07137 2.12832 2.08324 2.17182 1.90692 2.20404 2.16201 1.85768 2.26344 1.88973 1.93325 1.94244 1.89338 1.89245 1.91136 1.90226 1.94972 1.95488 1.86018 1.90100 1.89290 1.93755 1.84554 1.94791 1.90476 1.91060 1.91619 1.94873 1.84932 1.95009 1.91159 1.89495 1.90845 -1.60104 1.54769 0.10201 -3.06851 1.19118 -2.03561 0.20043 -2.93146 -2.82499 -0.75096 1.37986 1.01107 3.07467 -1.12564 -3.10589 -1.05500 1.07254 1.05036 3.13044 -1.07570 0.78285 2.89547 -1.30864 2.97771 -1.19286 0.88622 -1.16679 0.96504 3.02138 2.90875 -1.24260 0.81374 1.08625 -1.03530 -3.13575 -2.99931 1.16232 -0.93813 -0.20374 2.91945 -2.36293 0.76027 1.91131 -1.24868 3.06518 -1.09687 0.95427 -1.05289 1.06825 3.11939 0.95930 3.08044 -1.15161 -0.00637 3.12344 -3.12914 0.00067 -0.02966 -3.10514 3.09390 0.01842 0.66429 -2.45373 -1.41907 1.74610 2.79427 -0.32375 -0.34453 -2.48075 1.74953 2.80896 0.67273 -1.38017 -0.01725 3.13747 3.11251 -0.01595 0.91295 3.04953 -1.19030 -1.23689 0.89969 2.94305 2.98800 -1.15861 0.88475 -0.43201 2.72234 2.64155 -0.48728 -0.02134 3.08513 -3.09453 0.01195 0.08584 -3.06762 -3.07908 0.05065 3.11504 -0.02649 -0.00243 3.13922 -0.06898 3.06510 3.08525 -0.06386 0.01446 -3.11545 -3.14040 0.01288 0.00509 3.13503 -3.10122 0.02873 -0.06468 -3.12034 3.08405 0.02839 -0.03455 3.13134 3.10697 -0.01032 -3.03385 0.08408 0.02187 3.13980 1.10845 -0.99067 -3.06510 -2.06273 2.12134 0.04691 -2.92210 1.25434 -0.78458 0.22997 -1.87677 2.36750 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000370 0.000075 0.008355 0.001260 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.836554e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 1 2 2 3 4 4 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 16 17 17 17 18 18 19 19 20 21 21 22 23 24 25 26 27 27 28 28 29 29 29 30 30 30 20 25 23 26 25 27 29 26 28 30 8 12 17 9 10 31 11 14 15 32 33 13 18 13 34 35 36 37 16 19 16 21 20 38 39 40 22 41 22 42 23 24 43 44 24 45 27 28 46 47 48 49 50 51 52 53 54 55 1.4311 1.4127 1.4229 1.4395 1.2416 1.4629 1.4662 1.2334 1.4542 1.4621 1.4865 1.485 1.4789 1.5329 1.5497 1.1262 1.4159 1.4311 1.5187 1.1087 1.103 1.5197 1.4169 1.5348 1.1208 1.1052 1.1071 1.1076 1.4887 1.4201 1.4312 1.4108 1.4166 1.1023 1.1197 1.1039 1.4094 1.0971 1.41 1.0927 1.4118 1.4119 1.0955 1.0956 1.4032 1.0935 1.5243 1.5165 1.1117 1.1072 1.1126 1.1113 1.1091 1.101 1.1098 1.112 1.1008 1.1113 -DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 20 23 27 28 8 8 12 7 7 7 9 9 10 8 8 11 8 8 8 15 15 32 9 9 13 7 7 7 13 13 34 11 11 11 12 12 36 9 9 16 10 10 16 14 14 15 7 7 7 38 38 39 11 11 22 14 14 22 1 1 16 15 15 24 18 18 19 2 2 20 21 21 23 1 1 3 2 2 5 4 4 4 25 25 46 6 6 6 26 26 48 4 4 4 50 50 51 6 6 6 53 53 54 1 2 4 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 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 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 25 26 29 30 12 17 17 9 10 31 10 31 31 11 14 14 15 32 33 32 33 33 13 18 18 13 34 35 34 35 35 12 36 37 36 37 37 16 19 19 16 21 21 15 20 20 38 39 40 39 40 40 22 41 41 22 42 42 16 23 23 24 43 43 19 44 44 20 24 24 23 45 45 3 27 27 5 28 28 25 46 47 46 47 47 26 48 49 48 49 49 50 51 52 51 52 52 53 54 55 54 55 55 117.9506 118.4947 112.7057 111.2393 111.497 112.537 111.2056 112.5852 112.0302 109.8841 107.2968 107.5371 107.2577 122.0333 117.8022 120.1561 109.6281 107.8858 111.1284 111.4455 109.3123 107.4262 120.0284 119.56 120.4081 109.8739 111.6177 108.1111 109.8735 109.9816 107.3282 111.2486 110.151 109.4586 110.1174 108.5662 107.1959 118.661 119.2345 121.9914 118.0897 121.452 120.4444 118.3811 124.3 117.3151 110.9061 113.063 109.0811 108.0606 107.4053 108.1346 120.6141 119.1789 120.2027 120.4213 119.5289 120.0192 121.759 116.52 121.7197 121.249 119.2538 119.4972 119.9976 120.1657 119.8333 119.7057 119.6303 120.4817 118.6808 121.9454 119.3594 124.4377 109.2625 126.2763 123.8742 106.4337 129.6893 108.2844 110.7523 111.3003 108.4771 108.4326 109.5132 108.994 111.7179 112.0075 106.5734 108.9162 108.4536 110.9953 105.7455 111.618 109.1388 109.4736 109.7851 111.6523 105.9598 111.7357 109.5247 108.5697 109.3473 -DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 25 25 20 20 26 26 23 23 29 29 29 27 27 27 30 30 30 28 28 28 12 12 12 17 17 17 8 8 8 17 17 17 8 8 8 12 12 12 7 7 10 10 31 31 7 7 7 9 9 9 31 31 31 8 8 14 14 8 8 11 11 8 8 32 32 33 33 9 9 9 18 18 18 9 9 13 13 7 7 7 34 34 34 35 35 35 9 9 19 19 9 9 16 16 10 10 21 21 10 10 16 16 14 14 15 15 11 11 41 41 14 14 42 42 1 1 16 16 15 15 43 43 2 2 20 20 1 1 1 3 3 3 2 2 2 5 5 1 1 1 1 2 2 2 2 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 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 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 25 25 25 25 25 25 26 26 26 26 26 20 20 25 25 23 23 26 26 27 27 27 29 29 29 28 28 28 30 30 30 8 8 8 8 8 8 12 12 12 12 12 12 17 17 17 17 17 17 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 15 15 13 13 13 13 13 13 18 18 18 18 13 13 13 13 13 13 13 13 13 16 16 16 16 19 19 19 19 16 16 16 16 21 21 21 21 20 20 20 20 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 27 27 27 27 27 27 28 28 28 28 28 16 23 3 27 20 24 5 28 25 46 47 50 51 52 26 48 49 53 54 55 9 10 31 9 10 31 13 34 35 13 34 35 38 39 40 38 39 40 11 14 11 14 11 14 15 32 33 15 32 33 15 32 33 13 18 13 18 16 19 16 19 16 21 16 21 16 21 12 36 37 12 36 37 22 41 22 41 11 36 37 11 36 37 11 36 37 15 20 15 20 22 42 22 42 14 20 14 20 24 43 24 43 1 23 1 23 19 44 19 44 18 44 18 44 2 24 2 24 23 45 23 45 21 45 21 45 4 46 47 4 46 47 6 48 49 6 48 -91.7406 88.6665 5.8217 -175.8458 68.2611 -116.622 11.4924 -167.9496 -161.8814 -43.0566 79.0247 57.9353 176.1687 -64.4887 -177.9449 -60.4402 61.4631 60.18 179.3586 -61.6313 44.8545 165.8984 -74.9792 170.6108 -68.3453 50.7771 -66.8523 55.2931 173.1128 166.6591 -71.1955 46.6242 62.2391 -59.3174 -179.6643 -171.8468 66.5967 -53.7503 -11.674 167.2723 -135.3864 43.5599 109.5089 -71.5448 175.6228 -62.845 54.676 -60.3257 61.2065 178.7275 54.9651 176.4973 -65.9817 -0.365 178.96 -179.287 0.0379 -1.6993 -177.911 177.2676 1.0559 38.0611 -140.5886 -81.3067 100.0436 160.0998 -18.5499 -19.7395 -142.1368 100.2408 160.9413 38.544 -79.0783 -0.9885 179.7636 178.3339 -0.9141 52.3085 174.7252 -68.1993 -70.8676 51.549 168.6246 171.2003 -66.383 50.6925 -24.7526 155.9792 151.3495 -27.9187 -1.2235 176.7649 -177.304 0.6844 4.9178 -175.7626 -176.4183 2.9013 178.478 -1.5174 -0.1402 179.8644 -3.9536 175.6181 176.771 -3.6573 0.8285 -178.5021 -179.9313 0.7381 0.2917 179.6245 -177.6869 1.646 -3.7069 -178.7815 176.7001 1.6254 -1.9783 179.4135 178.0171 -0.5911 -173.8258 4.8191 1.2525 179.8974 63.5061 -56.7496 -175.6044 -118.1997 121.5446 2.6897 -167.4098 71.8765 -44.9377 13.1922 -107.5214 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 0 386.2491999999997 AuxInfo=1/0/N:17,30,29,22,18,19,21,24,13,12,10,28,27,11,15,14,8,23,26,25,9,16,20,7,5,3,6,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3,25.1,26.1/rA:55OOO1OO1ONCC3CC3CCC3C3C3CC3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s8;s9;s7;s11s12;s9;s10;s14s15;s7;s11;s14;s1s16;s15;s18s19;s2s20;s21s23;s1s3;s2s5;s4s25;s6s26;s4;s6;s8;s10;s10;s12;s12;s13;s13;s17;s17;s17;s18;s19;s21;s22;s24;s27;s27;s28;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2358421 0.0914854 0.0747727 -18.76956 -13.99017 -10.03806 -10.03723 -9.96839 -9.96525 -9.96473 -9.96391 -9.94014 -9.93969 -9.93164 -9.92230 -9.91698 -9.91508 -9.91394 -9.90889 -9.90844 -9.90628 -9.90592 -9.90568 -9.89781 -9.89607 -9.89461 -9.89369 -9.89190 -1.05295 -1.03889 -0.97652 -0.97266 -0.96047 -0.95772 -0.85468 -0.80623 -0.78234 -0.74170 -0.72345 -0.71201 -0.70936 -0.69372 -0.67838 -0.66560 -0.64419 -0.63091 -0.61884 -0.60350 -0.58315 -0.58127 -0.56320 -0.55732 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5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 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 1 0.7944 -2.1245 0.6881 2.3703 -129.4253 -154.6335 -190.1217 -11.3607 2.7159 20.2306 28.6349 3.4267 -32.0616 -11.3607 2.7159 20.2306 165.4527 -56.9635 -21.7248 25.4735 -33.2189 48.4239 -35.1485 5.6594 11.7206 9.6065 -10677.5943 -3943.6167 -1409.0469 177.2878 -17.0460 -188.6436 30.5390 51.4919 23.6480 -2826.5564 -2517.3722 -987.9786 172.3378 112.0236 33.2989 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 386.2491999999997 AuxInfo=1/0/N:17,30,29,22,18,19,21,24,13,12,10,28,27,11,15,14,8,23,26,25,9,16,20,7,5,3,6,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3,25.1,26.1/rA:55OOO1OO1ONCC3CC3CCC3C3C3CC3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s8;s9;s7;s11s12;s9;s10;s14s15;s7;s11;s14;s1s16;s15;s18s19;s2s20;s21s23;s1s3;s2s5;s4s25;s6s26;s4;s6;s8;s10;s10;s12;s12;s13;s13;s17;s17;s17;s18;s19;s21;s22;s24;s27;s27;s28;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3145995 0.0873722 0.0751128 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= 330 330 330 331 331 MxSgAt= 55 MxSgA2= 55. 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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= 26565 NPrTT= 136165 LenC2= 21438 LenP2D= 64585. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 350 RedAO= T EigKep= 3.11D-04 NBF= 350 NBsUse= 350 1.00D-06 EigRej= -1.00D+00 NBFU= 350 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= 331 331 332 332 332 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1395.15921206599 -1395.30342993077 -0.144217864787 -1395.39663552891 -0.093205598135 -1394.81688154932 0.579753979584 -1395.65255378649 -0.835672237165 -1395.69031900257 -0.037765216081 -1395.69449062027 -0.004171617696 -1395.69468964973 -0.000199029469 -1395.69476667547 -0.000077025731 -1395.69478609785 -0.000019422380 -1395.69487487296 -0.000088775113 -1395.69489048732 -0.000015614359 -1395.69488065725 0.000009830063 -1395.69489158073 -0.000010923472 -1395.69489201830 -0.000000437575 -1395.69489202000 -0.000000001696 -1395.69489202013 -0.000000000138 -1395.69489202028 -0.000000000142 -1395.69489202025 0.000000000027 -1395.69489202 19 1.390860662583e+03 -9.177248619542e+03 3.431979827231e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 390360 IEndB= 390360 NGot= 402653184 MDV= 402402315 LenX= 402402315 LenY= 402279374 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. 3.12544496e-01 -8.35852353e-01 2.70704331e-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 8 8 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 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 0.012207172 -0.031390462 -0.014294488 0.035151266 -0.012888012 0.006355181 -0.008536274 0.011185916 0.015211563 -0.009300860 0.004531773 0.027663100 -0.013769150 0.008601528 -0.014025310 -0.008458975 0.012863766 -0.025530248 -0.002581157 0.000369963 -0.004879395 0.003246749 0.006726775 -0.015548539 -0.009199235 0.003668226 0.006336291 0.001926221 -0.005081457 0.005108123 -0.002199282 0.006309109 0.000615309 -0.002603159 -0.002112570 -0.012638412 -0.000851577 -0.000927945 0.003838830 0.002901509 0.003010624 0.002764256 -0.007025855 0.008318274 0.000518970 -0.004488124 -0.006121019 -0.003256207 -0.000418661 0.009392493 -0.005850999 -0.004916283 -0.006979290 -0.002598810 0.008253079 -0.005430294 -0.008706075 -0.007730409 0.032363197 0.007534605 -0.005828221 -0.000967073 0.000902265 0.003175640 -0.004405986 -0.004346989 -0.038801731 0.015281387 0.002982138 0.004104302 0.010198194 0.002974681 0.008049441 -0.020809026 0.000341965 0.020679090 -0.004548184 -0.001496218 -0.001529108 0.005282447 -0.002218660 -0.005135256 0.000186578 0.003229437 0.002705077 -0.009376432 0.001814086 0.009741422 -0.000310631 -0.002610838 0.004444480 -0.001666085 0.014804634 -0.006737737 -0.000097794 -0.006081910 -0.001795605 0.004454068 0.002281245 0.002413186 -0.007984944 0.011480319 -0.003996970 0.005720246 0.001603125 -0.003521979 -0.006200466 -0.000960891 -0.004373342 0.003111115 -0.003787339 0.004789224 0.004698165 -0.000090407 0.002260264 -0.002973732 0.014469189 -0.005368861 -0.002471984 -0.001983211 -0.006339528 -0.003421757 -0.001461154 0.007278931 0.004091288 0.003240137 -0.003658444 0.004161432 0.001768944 0.002679107 -0.004465073 -0.003661482 0.006111314 0.001902614 0.001373784 0.009050367 0.003276947 -0.010685150 -0.002922215 -0.000722177 -0.014015207 -0.000665401 -0.011012761 0.009122377 0.001333962 -0.000012566 0.014268089 0.011124476 -0.002626007 -0.005521487 -0.001158630 -0.001042965 0.005247069 -0.002894331 -0.007667224 -0.009508369 0.005214535 -0.011009225 0.003339238 0.000364211 0.002214076 -0.004992789 0.007601336 0.002802938 0.009561633 0.038801731 0.009177275 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1395.72414946961 -1395.72407468970 0.000074779910 -1395.72408230108 -0.000007611380 -1395.72420948200 -0.000127180916 -1395.72422045879 -0.000010976796 -1395.72421817233 0.000002286461 -1395.72422059335 -0.000002421014 -1395.72422067971 -0.000000086367 -1395.72422068087 -0.000000001155 -1395.72422068112 -0.000000000254 -1395.72422068106 0.000000000066 -1395.72422068111 -0.000000000055 -1395.72422068 12 1.389108253797e+03 -9.212927087447e+03 3.451178348214e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 390360 IEndB= 390360 NGot= 402653184 MDV= 402402315 LenX= 402402315 LenY= 402279374 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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V V V V V V V V V V V V V V V V V V V V V V V V -18.820789 -18.809352 -18.784540 -18.777273 -18.766941 -18.765527 -13.992735 -10.043746 -10.031112 -9.974333 -9.972037 -9.971861 -9.953952 -9.949985 -9.939666 -9.935372 -9.928177 -9.922119 -9.920407 -9.918235 -9.915500 -9.912702 -9.912436 -9.912409 -9.911873 -9.903064 -9.901840 -9.901706 -9.899631 -9.898034 -1.027719 -1.009266 -0.955042 -0.951125 -0.944367 -0.935371 -0.849067 -0.802286 -0.776700 -0.737496 -0.717856 -0.706386 -0.696876 -0.690394 -0.671490 -0.661332 -0.640255 -0.619827 -0.613955 -0.600258 -0.587111 -0.574591 -0.561947 -0.552065 -0.536303 -0.517084 -0.500280 -0.487585 -0.468216 -0.457885 -0.457349 -0.454854 -0.447545 -0.438096 -0.435944 -0.433250 -0.432457 -0.425806 -0.419893 -0.410506 -0.405131 -0.399216 -0.394854 -0.389901 -0.387791 -0.380871 -0.380049 -0.378524 -0.375187 -0.371515 -0.368125 -0.359135 -0.354662 -0.351026 -0.343721 -0.340444 -0.335729 -0.333358 -0.331126 -0.325251 -0.321075 -0.317059 -0.311326 -0.296878 -0.290449 -0.286840 -0.277219 -0.273218 -0.270746 -0.264279 -0.252229 -0.242284 -0.232373 -0.224271 -0.216461 -0.212259 -0.206773 -0.199475 -0.167136 -0.071393 -0.069022 -0.049915 -0.038196 -0.029318 -0.009142 0.034027 0.036032 0.063037 0.072332 0.077875 0.079688 0.083754 0.088167 0.093398 0.097660 0.104399 0.106753 0.110098 0.113300 0.118999 0.121037 0.125062 0.134385 0.136048 0.139049 0.142209 0.146314 0.148843 0.150206 0.156361 0.158583 0.163512 0.165842 0.166714 0.168236 0.170463 0.173735 0.176923 0.178835 0.187544 0.189753 0.191059 0.194798 0.201064 0.202417 0.208968 0.211930 0.219633 0.221630 0.224730 0.229089 0.230778 0.234943 0.241734 0.244660 0.255035 0.257713 0.260767 0.261898 0.262926 0.270241 0.276530 0.284917 0.288648 0.292484 0.294200 0.301409 0.303708 0.308618 0.314056 0.317601 0.318712 0.324613 0.326725 0.329739 0.337432 0.339126 0.340203 0.348965 0.350779 0.353012 0.355459 0.358049 0.360630 0.368391 0.377933 0.380001 0.383088 0.388151 0.391899 0.392415 0.399208 0.401563 0.407171 0.411330 0.418939 0.424085 0.430614 0.434631 0.442814 0.448965 0.452551 0.464026 0.466812 0.485801 0.486804 0.497842 0.504422 0.510966 0.516777 0.522016 0.526914 0.541462 0.546159 0.552427 0.558446 0.566629 0.576838 0.580189 0.596595 0.602594 0.617055 0.618748 0.631883 0.637533 0.645868 0.655800 0.665738 0.668804 0.672977 0.681635 0.706119 0.721435 0.725348 0.738632 0.758370 0.765590 0.768412 0.779457 0.786326 0.806072 0.813381 0.820348 0.836303 0.849178 0.860665 0.865022 0.869214 0.875563 0.884348 0.895739 0.898990 0.911271 0.922887 0.936358 0.941084 0.942516 0.950083 0.963445 0.973075 0.973922 0.984704 0.987334 0.991391 0.998210 1.004863 1.008642 1.024520 1.030047 1.037973 1.049666 1.054175 1.060767 1.075056 1.075687 1.084777 1.093549 1.099745 1.114845 1.122466 1.128085 1.144273 1.154258 1.166964 1.185685 1.192312 1.199009 1.205861 1.211846 1.242831 1.251721 1.265187 1.274236 1.296305 1.305823 1.307789 1.324949 1.370043 1.379447 1.411727 1.432853 1.473237 1.493823 1.639990 1.667600 1.688205 1.720740 1.725896 1.766039 1.808196 22.307239 22.378628 22.395481 22.461733 22.503491 22.516780 22.539033 22.563494 22.572030 22.586257 22.592421 22.601272 22.611827 22.640232 22.651201 22.667083 22.692598 22.710590 22.716507 22.742902 22.753817 22.805980 22.828903 31.568394 41.493909 41.514552 41.521160 41.539495 41.547086 41.567215 29.114622 29.115123 29.118535 29.116523 29.118335 29.116357 22.049011 15.956783 15.956919 15.953888 15.954882 15.957439 15.956788 15.958832 15.958813 15.957814 15.952260 15.953432 15.958034 15.953028 15.953873 15.952251 15.957104 15.954145 15.953821 15.955081 15.955161 15.954274 15.953723 15.955890 2.462904 2.527619 2.775975 2.522091 2.719945 2.640219 1.665349 1.557476 1.535713 1.539305 1.646399 1.574921 1.647418 1.617873 1.673204 1.681690 1.609793 1.685481 1.624569 1.621769 1.651659 1.515595 1.580341 1.555464 1.757030 1.564307 1.639593 1.410178 1.391212 1.420325 1.571126 1.305028 1.343050 1.416972 1.393054 1.217156 1.466662 1.346840 1.318469 1.805501 1.826724 1.361212 1.308000 1.455994 1.598904 1.350125 1.481068 1.360606 1.261712 1.417282 1.371114 1.332909 1.610188 1.383465 1.289217 1.562162 1.554295 1.484950 1.318521 1.535047 1.356239 1.402270 1.507673 1.417325 2.064530 1.825376 1.799984 1.891825 2.175948 2.233479 1.318941 2.369068 2.285925 2.162464 1.608620 1.358899 2.193862 1.342227 1.653958 2.319963 1.460000 1.952642 1.882590 1.524285 1.556114 2.416323 1.557683 2.129184 1.581417 1.355643 1.443350 1.588415 1.440511 1.677927 1.448143 1.601906 1.450996 1.558158 1.668552 1.346362 1.440657 1.349562 1.230768 1.796722 1.211733 1.469770 1.402535 1.503835 1.278482 1.425014 1.436141 1.436925 1.316859 1.268051 1.323581 1.439701 1.364344 1.741278 1.369680 1.473760 1.385296 1.733814 1.443411 1.887459 1.560165 1.614353 1.421569 1.409514 1.628876 1.607019 1.510959 1.495489 1.452769 1.387109 1.528527 1.895649 1.755038 1.466051 1.478914 1.662154 1.446694 1.587443 1.738915 1.456437 1.535172 1.613976 1.651066 1.724267 1.711614 1.879700 1.774429 1.749127 1.885607 1.704308 1.904104 1.702319 1.791123 1.575379 1.675118 2.051671 1.890224 1.864756 2.211960 1.843735 1.886615 1.983478 2.063727 1.728828 1.794668 1.676358 2.002882 1.733431 1.925822 1.783593 2.039868 1.782324 2.175159 2.059115 2.173757 1.996092 2.033579 2.050469 1.944443 1.969022 1.819338 2.385703 2.738881 1.943201 2.402703 3.018506 1.880409 2.043740 1.907792 2.227283 2.161838 2.230432 2.337630 2.401412 1.968673 2.243964 2.103284 2.909310 2.555555 2.509235 2.615367 3.024117 2.427634 2.381455 2.514552 2.258388 2.432404 2.276814 2.449878 2.563738 2.452755 2.378527 2.248804 2.574804 2.393751 2.549596 2.460316 2.328096 2.575019 2.578391 2.635798 2.853937 2.821125 2.616537 2.669261 2.767200 2.849430 2.533958 2.850344 2.889816 2.810487 2.906531 2.997589 2.787252 2.861328 2.829889 2.771758 2.761687 2.622267 2.760132 2.899973 2.784568 2.824726 2.790015 2.912199 2.677565 2.637752 2.634671 2.795435 2.770705 2.833883 2.777117 2.696524 2.780390 2.658279 2.747621 2.830469 2.713925 2.704046 2.748533 2.804196 2.698992 2.683933 2.850916 2.858994 3.153613 3.064237 2.997431 3.148558 3.032743 2.968582 2.943199 2.902881 3.308333 3.258284 2.972642 2.918128 2.973154 3.008686 4.023069 5.078585 5.024680 5.071587 5.124239 5.426481 5.478784 57.407035 57.407368 57.406291 57.406329 57.389745 57.389103 57.405097 57.408848 57.390398 57.401223 57.402502 57.393354 57.406790 57.406343 57.411525 57.395101 57.394302 57.394556 57.401007 57.399279 57.396335 57.385415 57.392724 80.071064 105.848171 105.847154 105.845063 105.844360 105.842796 105.839683 1.389108253797D+03 PT84008.800S 2017-05-10T17:58:26.000+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13225 0.85937 0.93889 0.90873 1.26030 1.04391 1.17014 0.43742 0.19494 0.33980 1.13226 0.85936 0.94168 0.90110 1.03026 1.27432 1.16677 0.17824 0.45233 0.33432 1.13254 0.85909 0.98296 0.84591 1.02782 1.27149 1.07946 0.33797 0.38932 0.21931 1.13229 0.85945 0.94295 0.88944 1.31997 1.00074 1.12844 0.44159 0.16628 0.34420 1.13254 0.85909 0.98294 0.84621 1.28570 1.00925 1.08341 0.37783 0.32434 0.24840 1.13229 0.85945 0.94293 0.88850 0.98275 1.32618 1.14043 0.15720 0.45485 0.34178 1.15941 0.83080 0.83188 0.78267 0.89858 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-0.000004686 0.000007800 0.000014937 0.000004606 0.000019850 -0.000001291 -0.000020090 0.000087728 -0.000024840 0.000020973 0.000017664 -0.000004359 -0.000025864 0.000005493 0.000022212 0.000001378 -0.000011173 -0.000021182 -0.000066118 -0.000058574 -0.000066932 0.000015347 0.000015051 -0.000004816 0.000007543 0.000002804 -0.000011897 0.000003263 0.000029341 0.000030015 -0.000021613 0.000058179 0.000026196 -0.000034633 0.000010060 0.000065507 0.000055001 0.000025531 0.000009707 0.000040295 -0.000005606 -0.000066433 0.000015379 0.000000345 -0.000017510 0.000011606 -0.000022333 -0.000019564 -0.000047802 -0.000024607 -0.000020490 0.000052627 0.000002391 0.000015592 0.000039035 0.000003500 -0.000021721 -0.000020086 -0.000029243 -0.000004478 386.2491999999997 AuxInfo=1/0/N:17,30,29,22,18,19,21,24,13,12,10,28,27,11,15,14,8,23,26,25,9,16,20,7,5,3,6,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3,25.1,26.1/rA:55OOO1OO1ONCC3CC3CCC3C3C3CC3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s8;s9;s7;s11s12;s9;s10;s14s15;s7;s11;s14;s1s16;s15;s18s19;s2s20;s21s23;s1s3;s2s5;s4s25;s6s26;s4;s6;s8;s10;s10;s12;s12;s13;s13;s17;s17;s17;s18;s19;s21;s22;s24;s27;s27;s28;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000043633 EM64L-G09RevD.01 11-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C23H25NO6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 386.2491999999997 0 1 AuxInfo=1/0/N:17,30,29,22,18,19,21,24,13,12,10,28,27,11,15,14,8,23,26,25,9,16,20,7,5,3,6,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3,25.1,26.1/rA:55OOO1OO1ONCC3CC3CCC3C3C3CC3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s8;s9;s7;s11s12;s9;s10;s14s15;s7;s11;s14;s1s16;s15;s18s19;s2s20;s21s23;s1s3;s2s5;s4s25;s6s26;s4;s6;s8;s10;s10;s12;s12;s13;s13;s17;s17;s17;s18;s19;s21;s22;s24;s27;s27;s28;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27042.inp" -scrdir="/scratch/" chk=000043633-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000043633 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 16 16 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 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 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 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 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 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 (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| 0.000498 0.000113 0.091885 0.023186 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.477248e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2976.9162874620 350 820 350 109 109 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 55 55 55 1.00e+00 60 F C23H25NO6 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 0 386.2491999999997 AuxInfo=1/0/N:17,30,29,22,18,19,21,24,13,12,10,28,27,11,15,14,8,23,26,25,9,16,20,7,5,3,6,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3,25.1,26.1/rA:55OOO1OO1ONCC3CC3CCC3C3C3CC3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s8;s9;s7;s11s12;s9;s10;s14s15;s7;s11;s14;s1s16;s15;s18s19;s2s20;s21s23;s1s3;s2s5;s4s25;s6s26;s4;s6;s8;s10;s10;s12;s12;s13;s13;s17;s17;s17;s18;s19;s21;s22;s24;s27;s27;s28;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3145995 0.0873722 0.0751128 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= 26565 NPrTT= 136165 LenC2= 21438 LenP2D= 64585. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 350 RedAO= T EigKep= 3.11D-04 NBF= 350 NBsUse= 350 1.00D-06 EigRej= -1.00D+00 NBFU= 350 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= 330 331 331 331 332 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1395.23154443089 -1395.36262963792 -0.131085207031 -1395.43148386368 -0.068854225763 -1394.89999854440 0.531485319289 -1395.68718796746 -0.787189423068 -1395.71952845238 -0.032340484917 -1395.72415713274 -0.004628680359 -1395.72435087764 -0.000193744903 -1395.72440465083 -0.000053773185 -1395.72441907729 -0.000014426463 -1395.72421282329 0.000206254000 -1395.72421140873 0.000001414566 -1395.72421368570 -0.000002276973 -1395.72421388669 -0.000000200988 -1395.72421397011 -0.000000083421 -1395.72421397408 -0.000000003975 -1395.72421397427 -0.000000000191 -1395.72421397441 -0.000000000141 -1395.72421397441 0.000000000009 -1395.72421397 19 1.389108417868e+03 -9.212927357876e+03 3.451178438571e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1908559265. IVT= 391640 IEndB= 391640 NGot= 4160749568 MDV= 2273811904 LenX= 2273811904 LenY= 2273688963 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 61425 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 55. Will process 56 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111 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= 4160748664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1908183961. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 61425 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 165 vectors produced by pass 0 Test12= 2.63D-14 1.00D-09 XBig12= 5.55D+02 1.34D+01. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 2.63D-14 1.00D-09 XBig12= 1.99D+02 2.48D+00. 165 vectors produced by pass 2 Test12= 2.63D-14 1.00D-09 XBig12= 6.53D-01 5.15D-02. 165 vectors produced by pass 3 Test12= 2.63D-14 1.00D-09 XBig12= 3.19D-04 1.05D-03. 113 vectors produced by pass 4 Test12= 2.63D-14 1.00D-09 XBig12= 5.26D-08 2.34D-05. 16 vectors produced by pass 5 Test12= 2.63D-14 1.00D-09 XBig12= 7.39D-12 2.00D-07. 3 vectors produced by pass 6 Test12= 2.63D-14 1.00D-09 XBig12= 4.21D-15 3.28D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 792 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 280.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 371.036 8.415 290.251 4.020 -19.657 181.481 573.803 25.063 547.146 7.046 -62.075 361.820 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7167.700S 2017-05-11T18:46:10.000+02:00 -18.82079 -18.80937 -18.78451 -18.77727 -18.76694 -18.76554 -13.99272 -10.04374 -10.03112 -9.97433 -9.97204 -9.97186 -9.95395 -9.94998 -9.93966 -9.93537 -9.92818 -9.92212 -9.92040 -9.91823 -9.91551 -9.91269 -9.91244 -9.91242 -9.91186 -9.90306 -9.90184 -9.90170 -9.89962 -9.89803 -1.02772 -1.00927 -0.95504 -0.95112 -0.94437 -0.93537 -0.84906 -0.80229 -0.77670 -0.73750 -0.71786 -0.70638 -0.69688 -0.69039 -0.67149 -0.66133 -0.64025 -0.61983 -0.61395 -0.60026 -0.58711 -0.57459 -0.56195 -0.55206 -0.53631 -0.51708 -0.50028 -0.48758 -0.46822 -0.45789 -0.45735 -0.45485 -0.44754 -0.43810 -0.43594 -0.43325 -0.43246 -0.42581 -0.41989 -0.41050 -0.40513 -0.39922 -0.39485 -0.38990 -0.38779 -0.38087 -0.38005 -0.37852 -0.37519 -0.37152 -0.36812 -0.35913 -0.35466 -0.35103 -0.34372 -0.34045 -0.33573 -0.33336 -0.33113 -0.32525 -0.32108 -0.31706 -0.31133 -0.29688 -0.29044 -0.28684 -0.27722 -0.27322 -0.27074 -0.26429 -0.25223 -0.24228 -0.23238 -0.22426 -0.21646 -0.21225 -0.20677 -0.19947 -0.16713 -0.07141 -0.06902 -0.04992 -0.03820 -0.02931 -0.00913 0.03401 0.03604 0.06304 0.07233 0.07789 0.07969 0.08375 0.08817 0.09340 0.09766 0.10440 0.10676 0.11010 0.11330 0.11899 0.12104 0.12507 0.13438 0.13605 0.13905 0.14220 0.14631 0.14884 0.15021 0.15636 0.15859 0.16351 0.16585 0.16672 0.16822 0.17046 0.17374 0.17692 0.17884 0.18754 0.18976 0.19106 0.19480 0.20106 0.20242 0.20897 0.21195 0.21964 0.22163 0.22474 0.22909 0.23077 0.23496 0.24171 0.24468 0.25503 0.25772 0.26079 0.26190 0.26293 0.27024 0.27653 0.28491 0.28867 0.29249 0.29420 0.30139 0.30372 0.30861 0.31406 0.31760 0.31871 0.32461 0.32670 0.32977 0.33743 0.33914 0.34022 0.34897 0.35078 0.35304 0.35545 0.35803 0.36063 0.36837 0.37793 0.37998 0.38311 0.38816 0.39191 0.39242 0.39920 0.40156 0.40720 0.41133 0.41895 0.42409 0.43061 0.43465 0.44281 0.44895 0.45255 0.46403 0.46685 0.48576 0.48679 0.49784 0.50443 0.51096 0.51678 0.52205 0.52694 0.54150 0.54617 0.55242 0.55846 0.56662 0.57684 0.58021 0.59664 0.60262 0.61706 0.61875 0.63189 0.63753 0.64588 0.65581 0.66574 0.66880 0.67299 0.68166 0.70615 0.72144 0.72534 0.73869 0.75836 0.76560 0.76840 0.77947 0.78632 0.80605 0.81341 0.82034 0.83629 0.84917 0.86067 0.86499 0.86922 0.87555 0.88433 0.89575 0.89898 0.91126 0.92290 0.93634 0.94110 0.94251 0.95009 0.96344 0.97309 0.97392 0.98470 0.98733 0.99135 0.99820 1.00489 1.00866 1.02452 1.03003 1.03795 1.04965 1.05417 1.06076 1.07504 1.07569 1.08477 1.09355 1.09976 1.11487 1.12244 1.12805 1.14428 1.15427 1.16702 1.18575 1.19233 1.19903 1.20590 1.21185 1.24284 1.25182 1.26519 1.27428 1.29636 1.30584 1.30783 1.32496 1.37002 1.37943 1.41172 1.43286 1.47325 1.49379 1.63998 1.66761 1.68820 1.72076 1.72588 1.76604 1.80818 22.30724 22.37863 22.39547 22.46174 22.50349 22.51678 22.53904 22.56349 22.57203 22.58625 22.59242 22.60127 22.61183 22.64024 22.65120 22.66708 22.69260 22.71059 22.71651 22.74291 22.75382 22.80598 22.82891 31.56841 41.49393 41.51455 41.52116 41.53948 41.54708 41.56720 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 O O 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 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 -0.288695 -0.311852 -0.181145 -0.290716 -0.160284 -0.256071 -0.115135 -0.156788 0.063846 -0.681440 0.325509 -0.401067 -0.536411 0.195330 0.430438 0.091119 -0.642121 -0.427701 -0.401979 0.140468 -0.478767 -0.261695 0.265143 -0.379258 0.242579 0.226780 -0.345017 -0.369294 -0.487906 -0.494506 0.214228 0.251499 0.229104 0.194819 0.214782 0.209498 0.237582 0.226106 0.191483 0.227650 0.235616 0.279419 0.243325 0.226665 0.253007 0.214746 0.229739 0.272032 0.224689 0.217400 0.242080 0.208648 0.197243 0.239932 0.205344 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O 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 -0.288695 -0.311852 -0.181145 -0.290716 -0.160284 -0.256071 -0.115135 0.057440 0.063846 -0.200837 0.325509 0.008534 -0.089331 0.195330 0.430438 0.091119 0.003117 -0.192084 -0.122560 0.140468 -0.235441 -0.035030 0.265143 -0.126251 0.242579 0.226780 0.099468 0.127427 0.180222 0.148013 0.00000 1.61690479e-01 9.44656401e-01 9.29474138e-01 3.71035728e+02 8.41523964e+00 2.90251347e+02 4.01968215e+00 -1.96567379e+01 1.81481083e+02 -20.4170 -7.1991 -0.8754 -0.0006 -0.0004 0.0001 3.0820 19.6070 24.5437 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -20.2591 19.4690 24.4193 30.2504 35.9416 40.9373 56.9274 65.5292 67.5425 74.6533 80.6761 102.4920 115.7812 135.3635 144.6622 160.5129 173.7192 184.6337 194.5756 201.0538 221.4801 225.4960 232.1477 251.5866 276.2741 298.9330 309.6285 329.6224 345.2543 350.9439 357.1326 361.0390 379.9441 395.2980 409.3285 434.8073 449.5874 485.9675 492.0561 525.6912 527.4599 542.8794 547.3467 554.3096 582.4159 590.7965 609.0746 628.5636 647.8941 690.4703 703.2218 719.4451 744.3443 756.0050 769.3194 796.1341 802.8131 817.9202 828.6466 841.1904 863.6301 890.9982 896.0094 912.7801 922.7194 945.1580 957.1859 977.6396 983.0446 985.2314 992.3474 997.6663 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