Gaussian 09 GINC-KIMIK2069 CBGUSER 000067352 EM64L-G09RevD.01 1-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 356.28769999999975 0 1 AuxInfo=1/0/N:29,27,28,23,24,25,26,21,22,14,15,19,20,11,12,16,18,8,6,7,9,10,4,5,13,17,3,1,2/E:(2,3)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,29.1/rA:47OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s3;s6;s7;s4;s5;s1s9;s6;s7;s11s13;s2s10;s12s17;s9;s10;s8;s8;s14;s15;s19s23;s20s24;s21;s22;s27s28;s11;s12;s14;s15;s16;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29905.inp" -scrdir="/scratch/" chk=000067352.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 000067352 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 17 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 27 27 28 28 29 13 47 17 4 5 8 6 11 7 12 9 14 10 15 21 22 13 19 17 20 16 30 18 31 16 23 32 24 33 34 18 35 25 36 26 37 27 38 28 39 25 40 26 41 42 43 29 44 29 45 46 1.3658 0.9696 1.2254 1.4853 1.3457 1.4854 1.3916 1.3848 1.4899 1.4552 1.4152 1.4043 1.4104 1.4053 1.3798 1.3797 1.4044 1.4044 1.4862 1.4024 1.3917 1.0869 1.3361 1.0835 1.3952 1.3952 1.083 1.3982 1.0521 1.0868 1.4805 1.0844 1.3951 1.0863 1.3919 1.0868 1.3949 1.0865 1.3948 1.0824 1.3918 1.0861 1.3903 1.0875 1.0862 1.0859 1.3948 1.0861 1.3949 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 4 4 5 3 3 6 3 3 7 4 4 9 5 5 10 3 3 21 6 6 13 7 7 17 4 4 16 5 5 18 1 1 9 6 6 23 7 7 24 11 11 13 2 2 10 12 12 17 9 9 25 10 10 26 8 8 27 8 8 28 14 14 25 15 15 26 19 19 23 20 20 24 21 21 29 22 22 29 27 27 28 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 47 5 8 8 6 11 11 7 12 12 9 14 14 10 15 15 21 22 22 13 19 19 17 20 20 16 30 30 18 31 31 9 16 16 23 32 32 24 33 33 13 34 34 10 18 18 17 35 35 25 36 36 26 37 37 27 38 38 28 39 39 25 40 40 26 41 41 23 42 42 24 43 43 29 44 44 29 45 45 28 46 46 110.4245 118.1656 123.6135 118.2209 122.0773 115.5283 122.3945 122.7505 117.951 119.2985 118.4533 122.2678 119.279 118.3405 123.8891 117.7704 118.8923 118.9019 122.2058 119.2675 119.2716 121.4609 120.8003 120.9811 118.2186 119.1548 121.8803 118.9648 122.5447 122.9428 114.5125 121.3692 117.9432 120.6876 120.6849 122.6216 116.6024 121.1073 134.7677 104.1249 120.0423 119.5968 120.3609 121.699 120.1547 118.1462 120.8698 121.3303 117.7999 120.6786 122.5099 116.8051 120.0523 121.3336 118.6141 118.8974 121.8086 119.294 118.8962 123.1269 117.9634 120.0343 119.9816 119.9799 120.2865 120.2617 119.4519 120.0515 119.983 119.9654 119.8025 120.0941 120.1035 120.0001 119.9997 120.0002 120.0046 120.0198 119.9747 119.9958 120.0005 120.0035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 47 47 5 5 8 8 4 4 8 8 4 4 5 5 3 3 11 11 3 3 6 6 3 3 12 12 3 3 7 7 4 4 14 14 4 4 9 9 5 5 15 15 5 5 10 10 3 3 22 22 3 3 21 21 6 6 19 19 6 6 13 13 7 7 20 20 7 7 17 17 4 4 30 30 5 5 31 31 1 1 9 9 6 6 32 32 7 7 33 33 2 2 10 10 9 9 36 36 10 10 37 37 8 8 38 38 8 8 39 39 14 14 40 40 15 15 41 41 21 21 44 44 22 22 45 45 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 27 27 27 27 28 28 28 28 13 13 4 4 4 4 5 5 5 5 8 8 8 8 6 6 6 6 11 11 11 11 7 7 7 7 12 12 12 12 9 9 9 9 14 14 14 14 10 10 10 10 15 15 15 15 21 21 21 21 22 22 22 22 13 13 13 13 19 19 19 19 17 17 17 17 20 20 20 20 16 16 16 16 18 18 18 18 16 16 16 16 23 23 23 23 24 24 24 24 18 18 18 18 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 25 25 25 25 26 26 26 26 29 29 29 29 29 29 29 29 9 16 6 11 6 11 7 12 7 12 21 22 21 22 9 14 9 14 16 30 16 30 10 15 10 15 18 31 18 31 13 19 13 19 23 32 23 32 17 20 17 20 24 33 24 33 27 38 27 38 28 39 28 39 1 16 1 16 25 36 25 36 2 18 2 18 26 37 26 37 13 34 13 34 17 35 17 35 11 34 11 34 25 40 25 40 26 41 26 41 12 35 12 35 23 42 23 42 24 43 24 43 29 44 29 44 29 45 29 45 19 42 19 42 20 43 20 43 28 46 28 46 27 46 27 46 27.8562 -152.2018 -89.9684 90.0302 90.0009 -90.0006 179.9647 -0.0468 -0.0063 179.9823 90.0028 -90.0273 -90.028 89.9419 -179.9847 -0.0056 0.0168 179.996 -179.9909 -0.0432 0.0076 179.9553 -179.9089 0.0813 0.1027 -179.9071 179.9313 -0.0096 -0.0798 179.9793 -0.0129 179.9798 -179.9927 0.0001 -179.9974 3.5935 -0.0184 -176.4275 -0.0465 179.9681 179.9627 -0.0226 -179.9787 0.1247 0.0115 -179.8851 179.9723 -0.0563 0.0035 179.9749 -179.9662 -1.3284 0.0026 178.6404 179.9254 -0.0151 -0.0672 179.9923 0.0179 -179.0321 -179.9895 0.9605 -179.9439 -0.0331 0.0419 179.9527 0.0098 179.9974 -179.9759 0.0117 -0.036 179.9944 -179.9852 0.0452 -0.0029 -179.975 179.9425 -0.0295 -179.9025 0.0668 0.04 -179.9907 0.0189 -179.236 176.6367 -2.6182 0.0126 -179.9821 179.9369 -0.0578 179.9722 -0.0547 0.0601 -179.9669 -0.0176 -179.9752 179.0847 -0.8729 0.0148 179.9879 -179.9732 0.0 -0.0038 -179.944 -179.976 0.0838 -0.0083 179.6531 -178.7167 0.9447 -0.0008 179.9568 179.2541 -0.7883 -0.0259 -179.999 179.9689 -0.0043 -0.0018 -179.8809 179.9384 0.0593 0.008 179.887 -179.6536 0.2255 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 269 282 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 47 47 47 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= 22155 NPrTT= 115144 LenC2= 19096 LenP2D= 59899. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 2.05D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 269 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00303 0.00926 0.01063 0.01172 0.01380 0.01660 0.01720 0.01829 0.01849 0.01928 0.02002 0.02015 0.02039 0.02052 0.02056 0.02079 0.02090 0.02106 0.02115 0.02121 0.02133 0.02142 0.02156 0.02157 0.02158 0.02160 0.02164 0.02166 0.02169 0.02176 0.02178 0.02197 0.02198 0.02205 0.02227 0.02242 0.02265 0.02288 0.02333 0.02369 0.02419 0.02875 0.04270 0.06086 0.12215 0.15822 0.15929 0.15975 0.15985 0.15995 0.15995 0.15999 0.15999 0.16000 0.16001 0.16006 0.16012 0.16030 0.16039 0.16067 0.16091 0.16239 0.21784 0.21955 0.22006 0.22035 0.22272 0.22491 0.22578 0.22675 0.23316 0.23862 0.24012 0.24381 0.24566 0.24758 0.24871 0.24966 0.25088 0.25158 0.25599 0.28036 0.29833 0.30575 0.32713 0.33925 0.34247 0.34686 0.35004 0.35143 0.35186 0.35193 0.35229 0.35248 0.35260 0.35265 0.35270 0.35279 0.35284 0.35302 0.35448 0.35664 0.35812 0.36042 0.36966 0.38229 0.39440 0.40229 0.41528 0.41947 0.42457 0.42937 0.43188 0.43389 0.43975 0.45244 0.45512 0.45744 0.45851 0.45969 0.46205 0.46392 0.46507 0.46604 0.46939 0.47403 0.47782 0.49062 0.49411 0.51613 0.53386 0.55371 0.55987 0.61557 0.90154 RFO step: Lambda=-1.18494682D-07. 1 2 3 0.00104158 0.00000103 0.00000000 0.00000100 0.00000009 0.00000009 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 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 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 2.64424 1.86846 2.42179 2.81702 2.67278 2.81597 2.75075 2.66703 2.80869 2.76021 2.74556 2.71339 2.71352 2.69927 2.69410 2.69162 2.72794 2.71093 2.82556 2.68315 2.67387 2.06845 2.60094 2.06875 2.64316 2.63774 2.06535 2.65547 2.06431 2.06588 2.77047 2.06958 2.63637 2.07659 2.65288 2.06961 2.66169 2.06922 2.66621 2.07040 2.69808 2.06917 2.68268 2.07067 2.06906 2.06989 2.67647 2.07019 2.67357 2.07034 2.07052 1.95553 2.12095 2.01286 2.14579 2.14734 2.07201 2.06351 2.18818 2.05794 2.03637 2.08890 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-0.00005 0.00020 0.00002 -0.00002 0.00004 -0.00007 -0.00002 0.00004 0.00003 0.00027 0.00026 -0.00013 -0.00001 -0.00043 -0.00031 0.00006 0.00006 0.00020 0.00020 0.00007 0.00006 0.00008 0.00007 -0.00001 0.00001 0.00012 0.00014 -0.00012 -0.00024 0.00006 -0.00006 -0.00011 -0.00010 -0.00016 -0.00016 0.00000 -0.00009 0.00001 -0.00008 -0.00002 0.00006 -0.00005 0.00004 2.64433 1.86846 2.42184 2.81702 2.67293 2.81571 2.75089 2.66702 2.80864 2.76021 2.74553 2.71347 2.71363 2.69942 2.69422 2.69167 2.72796 2.71094 2.82555 2.68315 2.67392 2.06844 2.60099 2.06875 2.64313 2.63771 2.06531 2.65546 2.06430 2.06588 2.77038 2.06957 2.63634 2.07657 2.65283 2.06960 2.66163 2.06923 2.66618 2.07043 2.69812 2.06916 2.68266 2.07067 2.06907 2.06990 2.67651 2.07020 2.67357 2.07035 2.07050 1.95549 2.12070 2.01290 2.14600 2.14735 2.07195 2.06355 2.18845 2.05762 2.03643 2.08884 2.14128 2.05205 2.08700 2.14376 2.04841 2.10460 2.11078 2.06603 2.07357 2.08476 2.12473 2.12253 2.10499 2.05434 2.13731 2.07305 2.07219 2.15229 2.04785 2.07800 2.14482 2.02935 2.10896 2.12442 2.07398 2.08476 2.11865 2.09072 2.07375 2.09216 2.11550 2.07543 2.13026 2.12623 2.02652 2.12744 2.11758 2.03710 2.11589 2.10833 2.05886 2.10847 2.04664 2.12788 2.10761 2.07863 2.09688 2.10853 2.08061 2.09394 2.10126 2.09199 2.08994 2.10363 2.08505 2.09448 2.08744 2.09961 2.09603 2.07945 2.10379 2.09964 2.09910 2.08929 2.09478 2.09731 2.09044 2.09543 2.08736 2.09768 2.09810 0.04665 -3.10626 -0.91413 2.25581 2.31575 -0.79749 2.76984 -0.41306 -0.46688 2.63341 2.32953 -0.74700 -0.72235 2.48430 3.11839 -0.07263 -0.05142 3.04075 -3.10457 -0.00190 0.06400 -3.11652 2.94484 -0.29557 -0.15590 2.88687 -2.94157 0.09111 0.16234 -3.08817 0.00264 3.12714 -3.09203 0.03247 -3.11974 0.01472 -0.02659 3.10787 0.03918 3.12427 -3.00892 0.07616 -3.10916 0.02089 -0.06433 3.06571 -3.09596 0.03419 -0.01780 3.11236 3.10959 -0.04715 0.03165 -3.12509 -3.11635 0.03706 0.04274 -3.08703 -0.01306 -3.13932 3.11093 -0.01533 -3.08219 0.07966 0.11433 -3.00701 -0.03220 3.13001 3.05505 -0.06593 -0.02541 3.10105 -3.12810 -0.00164 -0.04310 3.04711 -3.07400 0.01621 3.12591 -0.00090 -0.02675 3.12962 0.00051 3.13918 -3.13391 0.00476 0.00786 -3.14043 -3.12230 0.01259 3.08195 -0.01052 -0.07985 3.11087 -0.01360 -3.14051 3.11308 -0.01383 -0.02631 -3.14114 3.09369 -0.02114 -0.00473 3.13128 -3.13476 0.00124 -0.02301 3.12312 3.13385 -0.00321 0.02014 -3.13610 -3.11853 0.00841 0.03864 -3.12965 -3.09622 0.01867 0.01388 -3.13726 -3.12211 0.00994 -0.00010 -3.13215 3.13694 0.00490 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000106 0.000016 0.006849 0.001042 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.898589e-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 1 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 17 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 27 27 28 28 29 13 47 17 4 5 8 6 11 7 12 9 14 10 15 21 22 13 19 17 20 16 30 18 31 16 23 32 24 33 34 18 35 25 36 26 37 27 38 28 39 25 40 26 41 42 43 29 44 29 45 46 1.3993 0.9887 1.2816 1.4907 1.4144 1.4901 1.4556 1.4113 1.4863 1.4606 1.4529 1.4359 1.4359 1.4284 1.4257 1.4243 1.4436 1.4346 1.4952 1.4199 1.415 1.0946 1.3764 1.0947 1.3987 1.3958 1.0929 1.4052 1.0924 1.0932 1.4661 1.0952 1.3951 1.0989 1.4038 1.0952 1.4085 1.095 1.4109 1.0956 1.4278 1.095 1.4196 1.0958 1.0949 1.0953 1.4163 1.0955 1.4148 1.0956 1.0957 -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 = 0.0001|-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 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 13 4 4 5 3 3 6 3 3 7 4 4 9 5 5 10 3 3 21 6 6 13 7 7 17 4 4 16 5 5 18 1 1 9 6 6 23 7 7 24 11 11 13 2 2 10 12 12 17 9 9 25 10 10 26 8 8 27 8 8 28 14 14 25 15 15 26 19 19 23 20 20 24 21 21 29 22 22 29 27 27 28 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 47 5 8 8 6 11 11 7 12 12 9 14 14 10 15 15 21 22 22 13 19 19 17 20 20 16 30 30 18 31 31 9 16 16 23 32 32 24 33 33 13 34 34 10 18 18 17 35 35 25 36 36 26 37 37 27 38 38 28 39 39 25 40 40 26 41 41 23 42 42 24 43 43 29 44 44 29 45 45 28 46 46 112.0434 121.5213 115.3285 122.9446 123.0333 118.7174 118.2305 125.3736 117.9115 116.6755 119.6853 122.6827 117.5747 119.5809 122.8201 117.3683 120.5868 120.93 118.3822 118.8065 119.4449 121.7411 121.6082 120.6062 117.7095 122.4603 118.7767 118.7269 123.3136 117.336 119.0608 122.893 116.2726 120.8314 121.7222 118.8329 119.4437 121.391 119.7885 118.8172 119.8737 121.2082 118.9126 122.0582 121.8222 116.1088 121.8966 121.3301 116.7119 121.2344 120.7988 117.9614 120.8061 117.2622 121.9205 120.7547 119.1025 120.1395 120.806 119.2111 119.9773 120.3922 119.8597 119.7479 120.5271 119.4659 120.0059 119.6003 120.2999 120.0945 119.1425 120.5415 120.2981 120.2676 119.7085 120.0231 120.1657 119.7801 120.0537 119.6002 120.1903 120.2073 -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 = 0.0001|-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 = 0.0001|-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 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 47 47 5 5 8 8 4 4 8 8 4 4 5 5 3 3 11 11 3 3 6 6 3 3 12 12 3 3 7 7 4 4 14 14 4 4 9 9 5 5 15 15 5 5 10 10 3 3 22 22 3 3 21 21 6 6 19 19 6 6 13 13 7 7 20 20 7 7 17 17 4 4 30 30 5 5 31 31 1 1 9 9 6 6 32 32 7 7 33 33 2 2 10 10 9 9 36 36 10 10 37 37 8 8 38 38 8 8 39 39 14 14 40 40 15 15 41 41 21 21 44 44 22 22 45 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 27 27 27 27 28 28 28 13 13 4 4 4 4 5 5 5 5 8 8 8 8 6 6 6 6 11 11 11 11 7 7 7 7 12 12 12 12 9 9 9 9 14 14 14 14 10 10 10 10 15 15 15 15 21 21 21 21 22 22 22 22 13 13 13 13 19 19 19 19 17 17 17 17 20 20 20 20 16 16 16 16 18 18 18 18 16 16 16 16 23 23 23 23 24 24 24 24 18 18 18 18 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 25 25 25 25 26 26 26 26 29 29 29 29 29 29 29 9 16 6 11 6 11 7 12 7 12 21 22 21 22 9 14 9 14 16 30 16 30 10 15 10 15 18 31 18 31 13 19 13 19 23 32 23 32 17 20 17 20 24 33 24 33 27 38 27 38 28 39 28 39 1 16 1 16 25 36 25 36 2 18 2 18 26 37 26 37 13 34 13 34 17 35 17 35 11 34 11 34 25 40 25 40 26 41 26 41 12 35 12 35 23 42 23 42 24 43 24 43 29 44 29 44 29 45 29 45 19 42 19 42 20 43 20 43 28 46 28 46 27 46 27 2.4132 -178.2139 -52.3735 129.2319 132.6903 -45.7042 158.7244 -23.6413 -26.7309 150.9034 133.4285 -42.8585 -41.4274 142.2855 178.6488 -4.1748 -2.9492 174.2272 -177.8727 -0.086 3.6549 -178.5584 168.6987 -16.9689 -8.9618 165.3706 -168.5175 5.233 9.3238 -176.9257 0.1747 179.1997 -177.1443 1.8807 -178.7623 0.833 -1.5296 178.0657 2.2595 179.014 -172.3781 4.3764 -178.1466 1.1888 -3.6964 175.639 -177.394 1.9516 -1.014 178.3316 178.1768 -2.6839 1.8097 -179.0509 -178.5622 2.0927 2.4362 -176.9089 -0.7692 -179.9086 178.2262 -0.9132 -176.602 4.5718 6.5532 -172.2731 -1.8504 179.3384 175.0276 -3.7836 -1.4511 177.6892 -179.2388 -0.0985 -2.47 174.5855 -176.1184 0.9371 179.0975 -0.0625 -1.5158 179.3242 0.022 179.8648 -179.5709 0.2719 0.4511 -179.9356 -178.8905 0.7227 176.5802 -0.6042 -4.5905 178.225 -0.7718 -179.9376 178.3912 -0.7746 -1.5109 -179.9772 177.244 -1.2223 -0.2746 179.4058 -179.6135 0.067 -1.318 178.9408 179.5492 -0.192 1.1608 -179.6717 -178.6822 0.4853 2.2197 -179.3101 -177.3914 1.0787 0.7956 -179.7464 -178.8839 0.5741 -0.0046 -179.4625 179.7359 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 356.28769999999975 AuxInfo=1/0/N:29,27,28,23,24,25,26,21,22,14,15,19,20,11,12,16,18,8,6,7,9,10,4,5,13,17,3,1,2/E:(2,3)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,29.1/rA:47OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s3;s6;s7;s4;s5;s1s9;s6;s7;s11s13;s2s10;s12s17;s9;s10;s8;s8;s14;s15;s19s23;s20s24;s21;s22;s27s28;s11;s12;s14;s15;s16;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.327263 0.000000 5.612253 5.446914 0.000000 4.130053 6.222179 1.485337 0.000000 6.358645 4.103964 1.345664 2.429805 0.000000 3.693845 6.799707 2.517540 1.391559 3.312551 0.000000 7.840085 3.635417 2.489979 3.834720 1.489933 4.686922 0.000000 6.550854 6.348289 1.485379 2.618267 2.430543 3.493207 2.854630 0.000000 2.415584 7.798706 3.796451 2.411593 4.565431 1.415201 6.002736 4.753888 0.000000 8.695418 2.371566 3.737480 4.915447 2.490809 5.679553 1.410374 4.263445 6.923086 0.000000 3.643910 6.720836 2.428327 1.384803 3.217795 2.432882 4.574940 3.395198 2.808722 5.574156 0.000000 5.941268 3.550397 2.400857 2.728957 1.455202 3.364234 2.541560 3.766145 4.347103 2.871703 3.305766 0.000000 1.365835 8.201768 4.248180 2.764813 5.025041 2.432827 6.499862 5.218512 1.404443 7.405530 2.414039 4.724204 0.000000 4.847950 6.758252 2.930960 2.448495 3.528705 1.404315 4.651660 3.668089 2.432860 5.588455 3.723842 3.712761 3.712037 0.000000 8.606360 4.781341 3.001667 4.484677 2.555292 5.354452 1.405252 2.607541 6.723423 2.410554 5.232329 3.853034 7.244224 5.223139 0.000000 2.366037 7.713975 3.719835 2.394194 4.478687 2.808596 5.895765 4.663943 2.432947 6.817575 1.391668 4.287008 1.395229 4.212841 6.605754 0.000000 8.355774 1.225438 4.222591 5.046076 2.878858 5.681795 2.518810 5.143080 6.746930 1.486168 5.598734 2.450843 7.168569 5.683525 3.786431 6.660301 0.000000 6.982437 2.348640 3.636671 4.061488 2.448386 4.599094 2.908225 4.878125 5.499210 2.544837 4.540822 1.336081 5.858039 4.792063 4.313277 5.436306 1.480451 0.000000 2.848609 8.626276 4.950092 3.693266 5.648187 2.432879 7.025346 5.826081 1.404443 7.881209 4.213093 5.359149 2.450273 2.788701 7.737140 3.724150 7.641315 6.393439 0.000000 10.078035 2.799838 4.932738 6.217528 3.792283 6.986122 2.447859 5.166092 8.270910 1.402366 6.872533 4.272606 8.775869 6.788500 2.787301 8.155031 2.479164 3.816546 9.203863 0.000000 7.083561 6.926840 2.467959 3.440395 3.262187 4.536297 3.452695 1.379825 5.639247 4.792634 3.732251 4.567001 5.815843 4.943680 2.949741 4.996752 5.764220 5.607111 6.823252 5.536558 0.000000 7.189843 6.924434 2.467999 3.440646 3.261588 3.857863 3.451316 1.379728 5.151690 4.790225 4.468786 4.566836 5.889075 3.553570 2.949219 5.606663 5.761917 5.606065 5.966431 5.533652 2.415959 0.000000 5.068271 7.703645 4.326124 3.717895 4.853612 2.432752 5.919352 4.985114 2.808627 6.745692 4.865579 4.861757 4.212996 1.395169 6.483628 5.060762 6.726161 5.799819 2.414107 7.906028 6.262033 4.668046 0.000000 9.997277 5.003901 4.398165 5.879248 3.830980 6.720845 2.441315 3.911032 8.100703 2.785231 6.594616 4.980921 8.636250 6.487775 1.398224 7.974943 4.270816 5.162090 9.077044 2.407105 4.046786 4.045422 7.680430 0.000000 4.243402 8.584155 5.162933 4.199650 5.767451 2.808421 6.990753 5.922443 2.432710 7.804862 5.060667 5.575809 3.723938 2.413975 7.635253 4.865599 7.632794 6.525051 1.395081 9.043338 7.088680 5.766602 1.391766 8.893883 0.000000 10.662261 4.191111 5.196768 6.620920 4.314249 7.431941 2.825422 5.023587 8.787279 2.420558 7.308482 5.150767 9.319111 7.175603 2.418456 8.661914 3.764814 4.965178 9.736911 1.391910 5.229373 5.226803 8.319700 1.390349 9.530745 0.000000 8.171947 7.989834 3.747065 4.699080 4.512796 5.653794 4.430134 2.389511 6.735749 5.726652 5.009661 5.885623 6.952125 5.906597 3.535480 6.187186 6.869891 6.873234 7.829690 6.224019 1.394872 2.789748 7.131353 4.295185 8.002386 5.617476 0.000000 8.264261 7.987616 3.747012 4.699226 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5.858337 5.135834 6.045252 5.169254 2.439794 7.120411 6.892489 5.812116 0.000000 10.108986 5.085449 4.499648 5.900835 3.845857 6.467862 2.471018 4.366025 7.917831 2.822590 6.965155 4.964765 8.714324 5.924013 1.405212 8.301730 4.312990 5.155483 8.701476 2.434563 4.201457 5.114745 6.939630 0.000000 4.353733 8.125553 5.305234 4.328430 5.542395 2.873159 6.575464 6.465976 2.465739 7.297311 5.133071 5.244995 3.790639 2.450177 7.144192 4.936496 7.151659 6.097581 1.395105 8.440746 7.782050 6.535878 1.427765 8.291274 0.000000 10.885908 4.247322 5.322381 6.709990 4.355830 7.215818 2.870332 5.414795 8.660283 2.455284 7.802394 5.154728 9.499902 6.596578 2.452850 9.125900 3.797163 4.959716 9.385371 1.403843 5.125078 6.344733 7.530310 1.419611 8.902619 0.000000 8.508606 7.654624 3.827158 4.864675 4.484924 6.187731 4.491531 2.463750 7.284632 5.599517 4.904420 5.720985 7.263916 6.700106 4.053205 6.201977 6.593660 6.601493 8.578971 6.156704 1.408503 2.823384 8.062831 4.806038 8.923982 5.815050 0.000000 7.448879 8.876296 3.831898 4.365790 4.961592 5.416601 5.279267 2.465307 6.311509 6.660242 4.372226 6.251597 6.299956 5.955131 4.668148 5.424192 7.664372 7.417278 7.485781 7.346420 2.825182 1.410896 7.161759 5.610968 7.863861 6.904097 2.446868 0.000000 8.442715 8.789924 4.340892 5.139573 5.259755 6.358639 5.361022 2.851424 7.339700 6.609904 5.087963 6.562074 7.270487 6.895475 4.720991 6.247226 7.663250 7.584673 8.588667 7.159754 2.449668 2.449161 8.185285 5.476336 8.966674 6.670457 1.416325 1.414795 0.000000 4.540972 7.624421 2.677234 2.162705 3.846871 3.453314 5.076445 2.709448 3.938016 6.210323 1.094576 4.284411 3.417314 4.688948 5.552142 2.165405 6.442838 5.541970 5.371922 7.443889 3.358525 3.066535 5.912359 6.899453 6.204958 7.746989 4.159136 3.940156 4.417490 0.000000 5.384588 4.531822 2.641956 2.514010 2.190998 2.709942 3.494145 4.060247 3.614476 3.952913 3.337390 1.094736 4.190963 3.064686 4.721236 4.088671 3.469707 2.134612 4.510045 5.368993 4.722188 5.108011 4.076211 5.943487 4.704759 6.225013 6.110303 6.417418 6.847601 3.844213 0.000000 5.931427 5.629396 2.687009 2.762012 2.558894 2.183994 3.253901 3.834588 3.462043 4.145277 4.156199 2.915384 4.669908 1.092935 3.718514 4.940994 4.475611 3.863013 3.915941 5.212875 4.978372 4.293894 2.154689 4.865753 3.437749 5.531487 6.177883 5.639241 6.460686 4.872087 3.093229 0.000000 8.257723 5.853175 2.807045 4.114510 2.793026 4.785247 2.187233 2.467548 6.188658 3.443702 5.112092 4.211222 6.874806 4.497828 1.092386 6.421001 4.730612 4.964855 7.091455 3.909169 2.816468 3.018793 5.670783 2.155865 6.886926 3.433557 3.555985 3.708840 3.944150 5.092150 4.924085 3.590193 0.000000 2.563970 9.334213 4.687220 3.466828 5.776316 3.954934 7.180132 5.022473 3.455123 8.238589 2.190937 5.793770 2.151750 5.387787 7.755233 1.093214 8.206295 7.019845 4.662783 9.570013 5.850872 4.997770 6.198158 9.148573 5.899400 9.981417 6.556059 5.822011 6.553815 2.507617 4.961218 6.021462 7.256040 0.000000 7.587418 2.636447 4.610516 4.925241 3.491451 4.997909 3.991225 5.893347 5.856733 3.497275 5.758335 2.159006 6.529212 4.849234 5.406362 6.497251 2.189115 1.095174 6.428899 4.670901 6.162765 7.135441 5.533353 6.215418 6.289137 5.919000 7.540434 8.355851 8.537861 6.095154 2.477707 4.591100 6.047984 7.286909 0.000000 2.655932 9.461309 6.064138 4.719248 6.604375 3.497449 7.881112 7.100534 2.209039 8.701613 4.937421 6.230247 2.771272 3.921552 8.513429 4.162750 8.459706 7.205088 1.098885 9.973174 8.400171 7.042440 3.425411 9.792882 2.142778 10.479594 9.455143 8.279366 9.410099 6.013427 5.396347 5.014109 8.147253 4.851373 7.266265 0.000000 11.128829 2.456834 5.976095 7.206461 4.679020 7.597280 3.452210 6.473707 8.951496 2.154076 8.290771 4.855985 9.805275 6.975306 3.911695 9.517805 2.641186 4.091144 9.594177 1.095189 6.183791 7.647107 7.793985 3.443190 9.090961 2.189993 7.117180 8.412822 8.181440 8.302288 5.931948 6.021229 5.003293 10.369769 4.771144 10.647904 0.000000 7.949667 5.612909 2.736240 3.989850 2.851088 5.283286 2.919021 2.179455 6.493512 3.816927 4.304017 3.865106 6.632997 5.710412 3.145781 5.691832 4.575178 4.566942 7.757105 4.616147 1.094986 3.439083 7.093471 4.084532 8.019370 4.730278 2.175239 3.920109 3.442428 3.721272 4.384966 5.134841 3.166082 6.206588 5.468945 8.691100 5.478750 0.000000 5.744741 8.210069 2.744394 2.772433 4.015683 3.460737 4.715426 2.179968 4.311394 6.141731 3.107791 5.118093 4.544280 3.983261 4.416010 4.025382 6.933255 6.414974 5.377130 7.066801 3.440718 1.095607 5.095498 5.630124 5.716417 6.863601 3.918973 2.176169 3.441440 3.254573 5.099218 3.884760 3.474261 4.713486 7.272648 6.197299 8.115315 4.344003 0.000000 6.263635 7.009602 5.078052 4.696049 4.921479 3.461395 5.512424 6.222132 3.939184 6.072836 5.906625 4.809778 5.381964 2.160825 5.937126 6.204422 6.106751 5.426541 3.428917 6.984242 7.437362 6.431888 1.094956 6.848940 2.188345 7.351624 8.597426 7.742437 8.735977 6.838918 4.731219 2.478243 5.839751 7.274957 5.802473 4.320989 7.598199 7.604057 5.749434 0.000000 10.691347 6.156908 5.158401 6.528045 4.723059 7.096952 3.456877 4.783372 8.525263 3.918005 7.544398 5.939678 9.305920 6.546926 2.165670 8.874916 5.407199 6.220584 9.294719 3.428900 4.606520 5.276009 7.523805 1.095752 8.870667 2.184442 4.932378 5.549584 5.391775 7.443941 6.869205 5.503231 2.470797 9.698673 7.288474 10.376570 4.356766 4.681665 5.792868 7.398481 0.000000 5.009925 8.828585 6.374638 5.423328 6.541719 3.968018 7.498904 7.530635 3.458466 8.135308 6.200997 6.183906 4.676425 3.438955 8.046944 5.910036 7.937330 6.916975 2.164821 9.219791 8.850667 7.560219 2.192041 9.123657 1.094900 9.686579 9.986164 8.865008 9.999158 7.280134 5.663529 4.336689 7.814419 6.820399 7.025779 2.462916 9.814958 9.081969 6.702875 2.520094 9.681109 0.000000 11.969070 4.900137 6.397342 7.791760 5.451155 8.280373 3.965583 6.405914 9.724497 3.449839 8.877544 6.219211 10.582815 7.608007 3.444321 10.208441 4.669160 5.930345 10.413103 2.175619 6.034650 7.267450 8.479174 2.187237 9.872717 1.095337 6.575088 7.710981 7.396797 8.795307 7.297299 6.529924 4.333789 11.057471 6.835547 11.509775 2.539641 5.649513 7.804040 8.219280 2.520247 10.615008 0.000000 9.418740 7.852353 4.701939 5.793360 5.169459 7.147316 5.014383 3.452902 8.252421 5.927355 5.784358 6.325935 8.190805 7.648367 4.599800 7.072979 6.907433 7.052012 9.565504 6.336393 2.171034 3.918765 9.023592 5.131527 9.910781 5.978912 1.095497 3.440817 2.181457 4.954522 6.776970 7.081102 4.288123 7.354408 7.963164 10.441830 7.212479 2.501222 5.014314 9.533031 5.236282 10.977561 6.631717 0.000000 7.665667 9.873125 4.708348 5.039910 5.890645 5.932138 6.225911 3.454497 6.680210 7.626806 4.974353 7.162028 6.627772 6.458567 5.532429 5.834594 8.647797 8.368251 7.766083 8.281931 3.920755 2.174024 7.550116 6.412427 8.159712 7.761156 3.441404 1.095578 2.180475 4.632921 7.264762 6.227317 4.504395 6.168873 9.296909 8.486338 9.362643 5.015680 2.502471 8.122824 6.227830 9.106207 8.524324 4.348863 0.000000 9.316149 9.734830 5.436510 6.201454 6.333508 7.408968 6.349528 3.947094 8.339663 7.549205 6.062403 7.638971 8.203827 7.949127 5.613262 7.147080 8.646011 8.630200 9.581306 7.987379 3.442180 3.442440 9.215372 6.204526 9.978030 7.391163 2.183396 2.182199 1.095672 5.341071 7.930892 7.513356 4.848627 7.355853 9.585394 10.370240 8.991974 4.347424 4.347009 9.751289 5.979549 10.997342 8.016660 2.515459 2.514742 0.000000 0.988746 10.109866 6.248482 4.765113 7.011761 4.007839 8.426275 7.104930 2.571756 9.329657 4.422149 6.660499 1.993509 4.963930 9.091800 3.228059 9.072092 7.732124 2.511842 10.679956 8.292945 7.005316 4.917577 10.458126 3.866702 11.200943 9.237568 8.111854 9.166315 5.363142 5.689530 6.005510 8.660676 3.539561 7.766249 1.899454 11.388074 8.606762 6.263882 5.936965 11.047712 4.352319 12.273656 10.174984 8.301473 10.062568 0.000000 0.2267451 0.1334763 0.0992126 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= 315 315 315 315 315 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 22155 NPrTT= 115144 LenC2= 18922 LenP2D= 59061. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 2.13D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 315 315 315 315 315 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1188.07294743914 -1188.21277057806 -0.139823138913 -1188.30603675949 -0.093266181434 -1185.31066323394 2.995373525553 -1188.24211865348 -2.931455419540 -1188.46262633337 -0.220507679893 -1188.47346894637 -0.010842612999 -1188.47778869420 -0.004319747829 -1188.47876133015 -0.000972635947 -1188.47890399992 -0.000142669774 -1188.47890693101 -0.000002931095 -1188.47869908606 0.000207844956 -1188.47873859382 -0.000039507764 -1188.47873516354 0.000003430279 -1188.47873898987 -0.000003826330 -1188.47873913244 -0.000000142571 -1188.47873914148 -0.000000009035 -1188.47873914178 -0.000000000301 -1188.47873914192 -0.000000000136 -1188.47873914190 0.000000000014 -1188.47873914 20 1.184718152986e+03 -7.855990363593e+03 2.937515203651e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 341384 IEndB= 341384 NGot= 402653184 MDV= 402435043 LenX= 402435043 LenY= 402328326 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.01345244e+00 -1.56242629e+00 -5.74022605e-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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.018112026 -0.000548044 0.020825780 -0.042408540 0.060161127 -0.004825681 0.007690614 -0.014568438 -0.006015462 -0.035437204 -0.021759907 0.019212862 -0.021577509 0.020212361 -0.001673766 -0.000070944 -0.002402857 -0.004940816 0.020420957 -0.002487743 0.004002670 0.043775363 0.026252362 0.006617575 0.008792906 0.001545306 -0.007140381 0.001405110 0.007738873 0.000373269 -0.000896772 -0.003735890 0.001312900 0.007755521 -0.004996363 0.000203399 -0.017009513 -0.001434568 0.021403949 0.001522659 0.003953213 -0.026923847 -0.041015389 -0.003348956 -0.006921337 0.019704249 0.001786497 0.010714724 0.037938074 -0.036261138 0.005200528 -0.025805857 0.013689142 -0.003840916 0.010094290 0.001963367 -0.019841712 -0.008525890 0.002902434 -0.001378707 0.002079016 -0.015603170 0.021050020 0.004964939 -0.017429881 -0.020140068 -0.022435460 -0.004101293 -0.003149684 -0.006843013 0.006220149 -0.000974125 0.023473933 0.004462436 0.005397458 -0.016136167 0.004322658 -0.002459839 -0.003873706 -0.005937356 0.012245248 -0.000491996 -0.005430112 -0.011837872 -0.006761455 -0.012836662 -0.001799469 -0.005161672 -0.000508551 0.001174776 0.008591825 -0.010400736 0.001062569 -0.007932019 -0.001769904 0.004530758 0.024245309 -0.009774776 0.003645333 0.005204621 0.001605045 0.003421949 -0.000703963 0.008103137 0.000192852 0.007211923 0.000358085 0.003488411 0.002608157 0.008068997 0.000719170 0.000798083 0.004821171 0.003399074 0.003364772 0.006426741 -0.002948028 -0.002162807 -0.000407977 -0.005729101 -0.000167792 -0.005785109 -0.000227595 0.004756592 0.000843599 -0.004045378 -0.007187750 0.000594492 -0.001150186 -0.002247123 -0.003256408 0.005176130 -0.000299503 -0.002830648 -0.005830426 -0.002372611 -0.006192028 -0.000565781 0.013013719 0.007777321 -0.011011229 0.060161127 0.013673305 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1188.54449751589 -1188.54450498726 -0.000007471369 -1188.54450496597 0.000000021291 -1188.54450501845 -0.000000052480 -1188.54450502552 -0.000000007077 -1188.54450502846 -0.000000002940 -1188.54450502852 -0.000000000057 -1188.54450502850 0.000000000016 -1188.54450502846 0.000000000040 -1188.54450503 9 1.182470671455e+03 -7.746369855592e+03 2.884030417813e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 341384 IEndB= 341384 NGot= 402653184 MDV= 402435043 LenX= 402435043 LenY= 402328326 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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-9.931933 -9.931269 -9.928043 -9.925732 -9.923915 -9.922044 -9.921839 -9.920373 -9.920007 -9.919274 -9.919259 -9.918687 -9.918479 -9.918071 -9.912442 -9.910809 -9.908361 -9.908218 -9.903421 -9.902950 -0.993009 -0.918089 -0.818271 -0.800938 -0.788398 -0.768953 -0.755939 -0.730907 -0.708785 -0.693295 -0.690110 -0.685239 -0.679083 -0.674552 -0.657819 -0.606674 -0.585471 -0.579777 -0.566687 -0.563012 -0.557400 -0.550305 -0.537374 -0.517946 -0.507548 -0.482478 -0.476247 -0.462338 -0.459604 -0.451075 -0.446193 -0.431682 -0.417928 -0.414872 -0.407399 -0.406771 -0.401000 -0.393624 -0.387161 -0.383911 -0.383081 -0.378075 -0.374042 -0.370585 -0.361934 -0.354189 -0.353801 -0.340983 -0.339705 -0.337295 -0.332780 -0.324901 -0.317638 -0.314431 -0.313457 -0.309756 -0.303249 -0.299733 -0.296236 -0.287897 -0.257173 -0.248516 -0.244274 -0.238869 -0.230908 -0.224481 -0.210499 -0.184640 -0.183185 -0.121130 -0.085793 -0.064968 -0.061961 -0.049867 -0.042983 -0.040135 -0.016460 0.009948 0.019136 0.033194 0.048495 0.084511 0.086147 0.090269 0.098959 0.103734 0.105858 0.114589 0.118928 0.119907 0.123483 0.127365 0.131975 0.135708 0.137334 0.139147 0.142694 0.145451 0.147925 0.159237 0.162648 0.168349 0.174437 0.182633 0.191386 0.194969 0.198433 0.201260 0.207731 0.211134 0.212761 0.221051 0.227058 0.230429 0.236819 0.240922 0.247748 0.251708 0.256436 0.260258 0.261428 0.268562 0.273628 0.274695 0.277185 0.285471 0.287906 0.297326 0.297751 0.306229 0.311290 0.313712 0.318907 0.324957 0.325473 0.330642 0.333414 0.337373 0.339416 0.346729 0.350097 0.351342 0.354296 0.356428 0.358510 0.362070 0.364559 0.372800 0.373742 0.376828 0.380641 0.383736 0.386473 0.389932 0.398292 0.401227 0.403751 0.404093 0.406614 0.409453 0.412839 0.415939 0.421874 0.425180 0.426935 0.430256 0.437587 0.446434 0.450115 0.455786 0.460068 0.464178 0.475629 0.480643 0.494346 0.501862 0.502758 0.515526 0.516587 0.527415 0.533724 0.543981 0.550948 0.562136 0.571103 0.574160 0.580399 0.583568 0.587562 0.591507 0.598535 0.607051 0.614584 0.620498 0.622972 0.625288 0.632652 0.639232 0.644985 0.650034 0.662015 0.664294 0.677514 0.682553 0.695685 0.710509 0.714628 0.722240 0.736486 0.750898 0.765805 0.776851 0.784162 0.798406 0.802425 0.840341 0.861277 0.866883 0.876236 0.895698 0.900837 0.902024 0.910474 0.917249 0.935701 0.948558 0.951755 0.957516 0.967340 0.968302 0.972656 0.973889 0.988684 0.998048 1.011069 1.017911 1.020491 1.037896 1.041663 1.049702 1.088657 1.106936 1.117919 1.122995 1.128918 1.143177 1.155553 1.171740 1.195129 1.203630 1.214142 1.224773 1.249125 1.256666 1.264192 1.273329 1.291625 1.322683 1.353069 1.378976 1.409023 1.450393 1.462718 1.493631 1.508645 1.523046 1.720561 1.725502 22.244646 22.387252 22.411503 22.466625 22.480694 22.544965 22.548467 22.557414 22.577633 22.579595 22.588071 22.603638 22.613045 22.629873 22.660736 22.667337 22.675693 22.695219 22.696852 22.718856 22.729236 22.751347 22.764231 22.768107 22.778831 22.795453 22.795549 41.502756 41.579338 29.116563 29.117525 15.955365 15.954928 15.953548 15.953030 15.953300 15.953454 15.953548 15.954361 15.953102 15.953430 15.955427 15.953874 15.955963 15.955185 15.954861 15.954902 15.955226 15.953469 15.954308 15.953372 15.953660 15.952319 15.955282 15.955458 15.953554 15.953325 15.953801 2.580314 2.587883 1.488919 1.501780 1.509825 1.511712 1.538857 1.604927 1.639527 1.638972 1.613863 1.665892 1.646606 1.674432 1.681080 1.718320 1.549551 1.513893 1.506290 1.475919 1.475855 1.585892 1.584264 1.336665 1.420346 1.202152 1.342537 1.378283 1.371280 1.273698 1.381662 1.329365 1.345466 1.342289 1.269885 1.286561 1.472719 1.421393 1.181886 1.209072 1.363791 1.408490 1.436777 1.337969 1.125919 1.445104 1.380969 1.918552 1.364139 1.352382 1.617840 1.431065 1.509356 1.315095 1.466898 1.460349 1.345402 1.474021 1.520918 1.293763 1.410686 1.212689 1.141398 1.194832 1.198981 1.369863 1.414853 2.012111 1.855154 1.628521 1.457542 1.483326 1.408407 1.425126 1.458223 1.455914 1.614823 1.579994 1.772685 1.637477 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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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 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 1.13230 0.85943 0.94933 0.89615 1.01605 1.24228 1.19771 0.25490 0.44961 0.40395 1.13254 0.85915 0.97523 0.86714 1.23357 1.11392 1.01095 0.37782 0.29187 0.37149 1.17438 0.81366 0.74888 0.48024 0.90492 0.90998 0.75499 -0.08354 -0.06554 0.23811 1.17430 0.81376 0.74072 0.49564 0.89411 0.83650 0.88175 -0.12938 0.14894 -0.06750 1.17433 0.81373 0.74296 0.52164 0.89170 0.91220 0.79775 -0.17832 -0.08770 0.19261 1.17436 0.81366 0.74783 0.51194 0.90132 0.80414 0.89028 -0.20150 0.15856 0.00029 1.17436 0.81367 0.74740 0.49819 0.88386 0.90953 0.80304 -0.09241 -0.10319 0.13718 1.17436 0.81377 0.74665 0.51207 0.86620 0.90232 0.83030 0.00443 -0.12696 0.04073 1.17429 0.81381 0.74469 0.47295 0.91220 0.83246 0.88056 -0.27246 0.15234 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29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.401709 -0.233684 0.123907 0.211164 0.219115 0.199124 0.228372 0.236116 0.284877 0.158336 -0.384544 -0.302047 0.013792 -0.380585 -0.377015 -0.397430 -0.084801 -0.386632 -0.380585 -0.406374 -0.383974 -0.392472 -0.255711 -0.254165 -0.277111 -0.245020 -0.226602 -0.229572 -0.243057 0.264617 0.258606 0.273782 0.268619 0.257463 0.253311 0.185690 0.286332 0.268642 0.257846 0.237310 0.229963 0.235563 0.234096 0.232894 0.230519 0.232880 0.360152 0.00000 1.59186612e+00 -1.91516183e+00 -7.76109598e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.0461 -4.8679 -1.9727 6.6301 -154.8853 -174.3214 -160.5882 27.2539 -5.3993 -7.9766 8.3797 -11.0564 2.6768 27.2539 -5.3993 -7.9766 80.5194 -141.7839 -1.4159 65.1899 -8.6684 -75.5766 4.5179 8.7037 -5.2659 5.5515 -7812.5927 -4612.2304 -1667.4598 575.7165 -72.9840 536.7723 402.1797 28.4556 409.3470 -2421.4661 -1693.2825 -1012.4729 19.6498 22.2476 120.6555 0 -1188.544505 4.747E-9 2.44E-5 6.2300676,-8.2201868,1.9901192,20.2625896,-4.0142639,-5.9304233 C01 [X(C27H18O2)] 1.5918661 -1.9151618 -0.7761096 @ 0.000038051 -0.000026668 -0.000014019 -0.000029808 0.000023366 0.000007030 0.000047529 -0.000086829 0.000044567 -0.000049644 0.000003907 0.000053012 -0.000075662 0.000036076 -0.000037552 0.000054023 0.000021762 -0.000022155 0.000061181 0.000011089 0.000009670 0.000061675 0.000064554 -0.000049033 -0.000026115 -0.000012369 -0.000012582 -0.000010229 0.000030255 0.000010408 -0.000019066 -0.000014400 -0.000009935 0.000022635 -0.000028770 0.000026527 -0.000045305 0.000003438 0.000010625 -0.000017319 0.000028034 -0.000047824 -0.000039909 -0.000056665 -0.000035783 0.000015721 0.000014225 0.000006392 0.000047003 -0.000040548 -0.000031097 -0.000035222 0.000032419 0.000004549 0.000013124 0.000004501 -0.000009822 -0.000011919 -0.000003361 -0.000015164 -0.000032216 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356.28769999999975 AuxInfo=1/0/N:29,27,28,23,24,25,26,21,22,14,15,19,20,11,12,16,18,8,6,7,9,10,4,5,13,17,3,1,2/E:(2,3)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,29.1/rA:47OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s3;s6;s7;s4;s5;s1s9;s6;s7;s11s13;s2s10;s12s17;s9;s10;s8;s8;s14;s15;s19s23;s20s24;s21;s22;s27s28;s11;s12;s14;s15;s16;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000067352 EM64L-G09RevD.01 2-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C27H18O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 356.28769999999975 0 1 AuxInfo=1/0/N:29,27,28,23,24,25,26,21,22,14,15,19,20,11,12,16,18,8,6,7,9,10,4,5,13,17,3,1,2/E:(2,3)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,29.1/rA:47OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s3;s6;s7;s4;s5;s1s9;s6;s7;s11s13;s2s10;s12s17;s9;s10;s8;s8;s14;s15;s19s23;s20s24;s21;s22;s27s28;s11;s12;s14;s15;s16;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31108.inp" -scrdir="/scratch/" chk=000067352-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000067352 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000148 0.000044 0.033748 0.009820 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.219981e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2491.3242906455 326 768 326 98 98 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 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 356.28769999999975 AuxInfo=1/0/N:29,27,28,23,24,25,26,21,22,14,15,19,20,11,12,16,18,8,6,7,9,10,4,5,13,17,3,1,2/E:(2,3)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,29.1/rA:47OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s3;s6;s7;s4;s5;s1s9;s6;s7;s11s13;s2s10;s12s17;s9;s10;s8;s8;s14;s15;s19s23;s20s24;s21;s22;s27s28;s11;s12;s14;s15;s16;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.896397 0.000000 5.752619 5.627193 0.000000 4.266002 6.507374 1.490701 0.000000 6.624105 4.233221 1.414375 2.535205 0.000000 3.797708 6.766358 2.589753 1.455635 3.207631 0.000000 8.067157 3.728324 2.577491 3.909166 1.486296 4.507962 0.000000 6.497849 6.551763 1.490146 2.518601 2.552129 3.750817 3.137480 0.000000 2.497156 7.916441 3.903307 2.514853 4.585877 1.452889 5.936560 4.934653 0.000000 9.026285 2.431513 3.846790 5.054461 2.525491 5.516251 1.435934 4.505404 6.886635 0.000000 3.684047 7.492100 2.497165 1.411332 3.651228 2.460540 5.016842 2.982133 2.843537 6.146091 0.000000 6.357238 3.650083 2.463338 2.924987 1.460638 3.255122 2.508340 3.809185 4.407947 2.858408 3.932613 0.000000 1.399271 8.698174 4.358207 2.869361 5.251319 2.493188 6.684646 5.154543 1.443565 7.684990 2.435158 5.093919 0.000000 4.966776 6.310826 3.045196 2.537285 3.198401 1.435862 4.175632 4.254257 2.470619 5.053314 3.794560 3.267909 3.788090 0.000000 8.717591 4.877311 3.099148 4.497580 2.559442 5.123157 1.428394 3.084386 6.571129 2.447042 5.568704 3.831528 7.320862 4.719291 0.000000 2.376335 8.518284 3.819545 2.477409 4.881631 2.861763 6.304690 4.353898 2.471820 7.372800 1.414953 4.907493 1.398702 4.294902 6.897956 0.000000 8.821919 1.281555 4.353265 5.265288 2.953800 5.580368 2.558938 5.313918 6.794340 1.495224 6.289678 2.485180 7.572725 5.178833 3.834785 7.361564 0.000000 7.495466 2.402735 3.740211 4.299698 2.497215 4.513199 2.896275 4.964592 5.583864 2.512858 5.256764 1.376356 6.308087 4.305200 4.312547 6.177290 1.466072 0.000000 2.958950 8.505875 5.082960 3.822002 5.571289 2.493601 6.811158 6.173307 1.434564 7.645166 4.277466 5.262396 2.514113 2.823168 7.432508 3.788808 7.469598 6.270162 0.000000 10.389266 2.843952 5.049861 6.344726 3.832717 6.796334 2.480724 5.462794 8.195425 1.419863 7.442360 4.274274 9.034547 6.208074 2.817469 8.709613 2.495207 3.799524 8.899774 0.000000 7.619190 6.449034 2.532794 3.706310 3.104734 5.025090 3.286926 1.425657 6.203034 4.445112 3.956375 4.313006 6.307079 5.506675 3.174741 5.343361 5.327190 5.225782 7.481960 5.222579 0.000000 6.400710 7.863443 2.535971 3.012344 3.760932 4.031137 4.306851 1.424342 5.015526 5.729493 3.258365 4.993311 5.154692 4.569960 3.939782 4.401377 6.609153 6.224005 6.191233 6.591512 2.447808 0.000000 5.191676 7.046859 4.440957 3.815259 4.492016 2.473397 5.345831 5.622160 2.844310 6.051785 4.931150 4.350139 4.287281 1.395833 5.858337 5.135834 6.045252 5.169254 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3.865106 6.632998 5.710411 3.145780 5.691833 4.575178 4.566942 7.757105 4.616146 1.094985 3.439083 7.093471 4.084531 8.019371 4.730278 2.175239 3.920109 3.442428 3.721273 4.384966 5.134841 3.166082 6.206588 5.468945 8.691100 5.478750 0.000000 5.744741 8.210069 2.744394 2.772433 4.015683 3.460737 4.715427 2.179969 4.311394 6.141731 3.107792 5.118093 4.544279 3.983261 4.416010 4.025382 6.933256 6.414975 5.377130 7.066801 3.440719 1.095608 5.095498 5.630124 5.716418 6.863602 3.918973 2.176169 3.441440 3.254574 5.099219 3.884760 3.474261 4.713486 7.272648 6.197299 8.115315 4.344003 0.000000 6.263636 7.009602 5.078052 4.696049 4.921479 3.461395 5.512424 6.222132 3.939184 6.072836 5.906625 4.809778 5.381964 2.160825 5.937126 6.204422 6.106751 5.426542 3.428917 6.984241 7.437361 6.431888 1.094956 6.848939 2.188345 7.351624 8.597426 7.742436 8.735976 6.838919 4.731220 2.478243 5.839750 7.274957 5.802473 4.320990 7.598199 7.604056 5.749434 0.000000 10.691347 6.156908 5.158402 6.528046 4.723060 7.096952 3.456877 4.783372 8.525263 3.918005 7.544398 5.939678 9.305920 6.546926 2.165670 8.874917 5.407199 6.220585 9.294719 3.428899 4.606521 5.276009 7.523805 1.095752 8.870667 2.184442 4.932378 5.549584 5.391775 7.443942 6.869205 5.503232 2.470797 9.698673 7.288474 10.376570 4.356766 4.681665 5.792869 7.398481 0.000000 5.009925 8.828585 6.374638 5.423328 6.541719 3.968018 7.498905 7.530635 3.458466 8.135308 6.200997 6.183906 4.676426 3.438955 8.046944 5.910036 7.937330 6.916975 2.164821 9.219791 8.850667 7.560219 2.192041 9.123656 1.094899 9.686579 9.986163 8.865007 9.999158 7.280134 5.663530 4.336689 7.814419 6.820399 7.025779 2.462917 9.814958 9.081969 6.702875 2.520094 9.681109 0.000000 11.969070 4.900136 6.397343 7.791760 5.451155 8.280374 3.965583 6.405914 9.724497 3.449839 8.877544 6.219210 10.582815 7.608007 3.444322 10.208441 4.669160 5.930345 10.413103 2.175619 6.034651 7.267450 8.479174 2.187238 9.872718 1.095337 6.575087 7.710981 7.396797 8.795308 7.297299 6.529924 4.333789 11.057472 6.835547 11.509775 2.539640 5.649513 7.804041 8.219280 2.520248 10.615008 0.000000 9.418740 7.852354 4.701939 5.793360 5.169459 7.147316 5.014383 3.452902 8.252420 5.927355 5.784358 6.325935 8.190804 7.648367 4.599800 7.072979 6.907433 7.052013 9.565504 6.336393 2.171034 3.918765 9.023592 5.131527 9.910782 5.978913 1.095497 3.440817 2.181457 4.954522 6.776970 7.081102 4.288124 7.354408 7.963165 10.441830 7.212480 2.501222 5.014314 9.533031 5.236283 10.977561 6.631718 0.000000 7.665667 9.873125 4.708348 5.039910 5.890644 5.932137 6.225911 3.454497 6.680209 7.626806 4.974353 7.162028 6.627771 6.458566 5.532429 5.834593 8.647797 8.368252 7.766083 8.281931 3.920755 2.174024 7.550116 6.412426 8.159712 7.761157 3.441404 1.095578 2.180475 4.632921 7.264762 6.227317 4.504395 6.168873 9.296908 8.486338 9.362643 5.015680 2.502470 8.122823 6.227830 9.106206 8.524324 4.348863 0.000000 9.316148 9.734829 5.436509 6.201453 6.333507 7.408968 6.349527 3.947094 8.339662 7.549205 6.062403 7.638971 8.203827 7.949127 5.613262 7.147080 8.646010 8.630200 9.581306 7.987379 3.442180 3.442440 9.215371 6.204526 9.978030 7.391163 2.183396 2.182199 1.095671 5.341071 7.930892 7.513356 4.848627 7.355853 9.585394 10.370240 8.991974 4.347423 4.347009 9.751289 5.979549 10.997341 8.016661 2.515459 2.514743 0.000000 0.988747 10.109866 6.248482 4.765113 7.011761 4.007839 8.426276 7.104930 2.571756 9.329657 4.422149 6.660500 1.993509 4.963930 9.091801 3.228059 9.072092 7.732124 2.511842 10.679956 8.292944 7.005317 4.917577 10.458126 3.866702 11.200943 9.237568 8.111854 9.166316 5.363142 5.689531 6.005509 8.660676 3.539560 7.766249 1.899453 11.388075 8.606763 6.263883 5.936965 11.047712 4.352319 12.273656 10.174984 8.301473 10.062568 0.000000 C27H18O2 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 0 356.28769999999975 AuxInfo=1/0/N:29,27,28,23,24,25,26,21,22,14,15,19,20,11,12,16,18,8,6,7,9,10,4,5,13,17,3,1,2/E:(2,3)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,29.1/rA:47OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s3;s6;s7;s4;s5;s1s9;s6;s7;s11s13;s2s10;s12s17;s9;s10;s8;s8;s14;s15;s19s23;s20s24;s21;s22;s27s28;s11;s12;s14;s15;s16;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2267451 0.1334763 0.0992126 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= 22155 NPrTT= 115144 LenC2= 18922 LenP2D= 59061. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 2.13D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 315 315 315 315 315 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1188.16455955247 -1188.17288407981 -0.008324527342 -1187.63828856610 0.534595513709 -1188.38437007641 -0.746081510305 -1188.26586890934 0.118501167065 -1188.47935676400 -0.213487854659 -1188.53688360428 -0.057526840274 -1188.54001584818 -0.003132243897 -1188.54433996696 -0.004324118786 -1188.54449325660 -0.000153289643 -1188.54458745755 -0.000094200951 -1188.54459846585 -0.000011008299 -1188.54459058490 0.000007880949 -1188.54457951227 0.000011072631 -1188.54457041784 0.000009094438 -1188.54452319499 0.000047222841 -1188.54457774538 -0.000054550390 -1188.54457136701 0.000006378377 -1188.54457769966 -0.000006332649 -1188.54457805319 -0.000000353535 -1188.54457805603 -0.000000002839 -1188.54457805634 -0.000000000310 -1188.54457805643 -0.000000000093 -1188.54457805642 0.000000000014 -1188.54457806 24 1.182470214450e+03 -7.746369055329e+03 2.884029972177e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 341920 IEndB= 341920 NGot= 402653184 MDV= 402434507 LenX= 402434507 LenY= 402327790 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 402652384 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 144 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 2.23D-14 1.00D-09 XBig12= 2.46D+03 3.21D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 2.23D-14 1.00D-09 XBig12= 5.82D+02 4.71D+00. 141 vectors produced by pass 2 Test12= 2.23D-14 1.00D-09 XBig12= 2.59D+00 9.57D-02. 141 vectors produced by pass 3 Test12= 2.23D-14 1.00D-09 XBig12= 2.67D-03 3.20D-03. 115 vectors produced by pass 4 Test12= 2.23D-14 1.00D-09 XBig12= 4.64D-07 3.80D-05. 22 vectors produced by pass 5 Test12= 2.23D-14 1.00D-09 XBig12= 3.61D-11 5.11D-07. 3 vectors produced by pass 6 Test12= 2.23D-14 1.00D-09 XBig12= 1.17D-14 5.08D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 704 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 353.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 465.000 34.283 376.210 -0.795 3.102 217.849 1068.103 273.567 971.210 31.300 51.947 467.720 (Enter /mnt/data/applications/G09/g09/l716.exe) PT13912.900S Fri Jun 2 02:02:33 2017 -18.81360 -18.72877 -9.98877 -9.96616 -9.94266 -9.94089 -9.94049 -9.93289 -9.93264 -9.93194 -9.93128 -9.92804 -9.92574 -9.92393 -9.92205 -9.92185 -9.92037 -9.92001 -9.91928 -9.91926 -9.91870 -9.91848 -9.91808 -9.91244 -9.91081 -9.90836 -9.90822 -9.90342 -9.90296 -0.99301 -0.91809 -0.81828 -0.80094 -0.78840 -0.76896 -0.75595 -0.73091 -0.70879 -0.69330 -0.69011 -0.68524 -0.67908 -0.67455 -0.65782 -0.60668 -0.58548 -0.57978 -0.56669 -0.56301 -0.55740 -0.55031 -0.53738 -0.51795 -0.50755 -0.48248 -0.47625 -0.46234 -0.45961 -0.45108 -0.44620 -0.43169 -0.41793 -0.41488 -0.40740 -0.40677 -0.40100 -0.39362 -0.38717 -0.38392 -0.38308 -0.37808 -0.37404 -0.37059 -0.36193 -0.35419 -0.35380 -0.34098 -0.33971 -0.33730 -0.33278 -0.32490 -0.31764 -0.31443 -0.31346 -0.30976 -0.30325 -0.29973 -0.29624 -0.28790 -0.25717 -0.24852 -0.24428 -0.23887 -0.23091 -0.22448 -0.21050 -0.18464 -0.18319 -0.12113 -0.08580 -0.06497 -0.06196 -0.04987 -0.04299 -0.04013 -0.01647 0.00994 0.01913 0.03319 0.04849 0.08451 0.08614 0.09024 0.09893 0.10372 0.10584 0.11459 0.11892 0.11990 0.12348 0.12736 0.13198 0.13570 0.13733 0.13914 0.14269 0.14545 0.14792 0.15923 0.16264 0.16834 0.17443 0.18262 0.19139 0.19495 0.19842 0.20125 0.20773 0.21112 0.21276 0.22103 0.22704 0.23041 0.23680 0.24092 0.24774 0.25167 0.25642 0.26021 0.26141 0.26855 0.27358 0.27467 0.27716 0.28546 0.28791 0.29731 0.29773 0.30622 0.31126 0.31369 0.31890 0.32497 0.32544 0.33062 0.33339 0.33738 0.33941 0.34672 0.35007 0.35134 0.35428 0.35642 0.35850 0.36209 0.36455 0.37280 0.37370 0.37683 0.38064 0.38372 0.38647 0.38993 0.39828 0.40120 0.40376 0.40410 0.40659 0.40942 0.41283 0.41593 0.42187 0.42516 0.42694 0.43027 0.43757 0.44640 0.45011 0.45576 0.46008 0.46416 0.47562 0.48062 0.49433 0.50185 0.50273 0.51552 0.51658 0.52743 0.53372 0.54396 0.55095 0.56211 0.57110 0.57417 0.58040 0.58356 0.58754 0.59150 0.59853 0.60706 0.61458 0.62051 0.62296 0.62530 0.63265 0.63924 0.64498 0.65001 0.66202 0.66431 0.67749 0.68254 0.69569 0.71051 0.71463 0.72222 0.73649 0.75091 0.76580 0.77688 0.78417 0.79842 0.80242 0.84033 0.86127 0.86687 0.87623 0.89569 0.90084 0.90201 0.91046 0.91723 0.93570 0.94854 0.95174 0.95750 0.96733 0.96829 0.97266 0.97386 0.98868 0.99803 1.01108 1.01791 1.02052 1.03789 1.04166 1.04970 1.08867 1.10692 1.11791 1.12298 1.12891 1.14317 1.15554 1.17173 1.19511 1.20360 1.21414 1.22476 1.24913 1.25666 1.26419 1.27333 1.29163 1.32267 1.35308 1.37899 1.40902 1.45038 1.46269 1.49362 1.50862 1.52303 1.72057 1.72550 22.24464 22.38725 22.41150 22.46662 22.48069 22.54496 22.54846 22.55741 22.57763 22.57959 22.58806 22.60363 22.61304 22.62987 22.66073 22.66733 22.67569 22.69521 22.69685 22.71885 22.72923 22.75135 22.76422 22.76810 22.77882 22.79545 22.79555 41.50275 41.57934 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 O O C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.401698 -0.233691 0.123788 0.210937 0.219282 0.199281 0.228285 0.235909 0.284957 0.158407 -0.384545 -0.302043 0.013775 -0.380578 -0.377071 -0.397454 -0.084782 -0.386625 -0.380658 -0.406347 -0.383881 -0.392474 -0.255715 -0.254138 -0.277105 -0.245048 -0.226637 -0.229614 -0.243031 0.264599 0.258675 0.273873 0.268607 0.257457 0.253308 0.185702 0.286343 0.268674 0.257850 0.237314 0.229955 0.235556 0.234109 0.232923 0.230531 0.232881 0.360157 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 C C C C C C C C C C C C C C C C C C C C C C C C C C C -0.041542 -0.233691 0.123788 0.210937 0.219282 0.199281 0.228285 0.235909 0.284957 0.158407 -0.119946 -0.043369 0.013775 -0.106705 -0.108464 -0.139997 -0.084782 -0.133317 -0.194956 -0.120003 -0.115207 -0.134624 -0.018401 -0.024183 -0.041548 -0.010939 0.006287 0.000917 -0.010151 0.00000 1.70483934e+00 1.52538504e+00 1.25354417e+00 4.64999955e+02 3.42832759e+01 3.76210095e+02 -7.94762110e-01 3.10156180e+00 2.17849196e+02 -2.3046 -0.0008 -0.0007 -0.0006 3.6582 7.0135 29.1320 34.6397 38.0429 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.0341 34.5991 38.0189 44.9969 60.6403 71.9096 105.1009 125.6287 129.3848 142.0411 176.6580 189.6350 206.3211 224.1684 231.3598 271.0974 285.9706 305.0343 307.2386 315.7955 355.0513 405.7891 414.7538 422.7961 446.6626 461.2517 465.4284 473.5859 478.1105 485.5194 503.9758 524.7684 551.3853 559.3569 582.8740 602.3794 613.9816 623.0331 646.4705 663.5783 675.2459 691.7842 697.3747 703.8687 711.7946 760.5811 762.8248 772.5184 776.7605 778.5954 784.9049 799.5475 838.1219 842.1441 851.9497 856.9610 859.9971 883.8395 897.9986 934.1094 953.3774 960.7586 978.8795 983.8769 987.4772 990.3866 995.6778 999.8386 1003.5682 1005.7995 1023.4146 1026.9006 1042.6815 1048.8972 1061.3225 1076.0436 1092.2439 1131.9329 1136.1594 1158.4585 1163.6087 1172.8958 1173.8431 1181.6911 1186.2794 1192.5189 1212.6225 1251.7248 1265.9657 1286.5591 1287.5543 1297.5673 1315.0166 1326.9592 1366.1626 1370.8239 1376.3830 1387.3480 1396.4220 1405.6685 1432.4630 1445.0217 1445.7750 1449.4704 1456.2813 1474.4914 1488.1518 1521.5148 1537.9957 1556.1645 1573.6728 1575.7609 1595.1628 1599.8816 1603.9785 1614.0808 1626.2051 3090.8954 3127.0715 3129.4058 3134.0329 3137.7364 3140.1795 3144.9457 3145.6766 3147.3642 3154.6925 3158.6258 3160.1644 3163.2707 3167.8134 3172.8779 3174.0852 3176.8719 3586.0704 5.6663 5.3535 6.9272 5.8156 5.1243 4.0213 3.5063 4.5841 4.3325 4.3707 5.2120 5.4291 5.5815 5.0224 5.6734 5.0371 1.4236 4.7764 7.0579 4.4752 5.1650 2.8656 3.2682 2.6965 4.7758 7.0634 5.0707 4.8799 4.1398 5.1942 4.1104 5.5764 5.5845 5.2365 3.7920 4.8360 5.9747 4.2963 4.0169 4.3345 3.9535 4.3991 5.1210 2.0996 3.7006 1.5324 2.9087 2.0764 2.1217 2.8147 3.4009 3.2810 3.6636 1.6001 1.9213 1.2850 1.6468 4.0022 1.5771 1.4379 1.3798 1.3947 1.3796 1.3975 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