Gaussian 09 GINC-KIMIK2027 CBGUSER 000151095 EM64L-G09RevD.01 2-Sep-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 444.26209999999963 0 1 AuxInfo=1/0/N:33,34,27,25,26,21,19,20,18,22,23,31,32,24,28,29,14,12,13,11,15,16,30,17,10,8,9,6,7,3,4,5,2,1/E:(1,2)(4,5)(7,8)(10,11)(12,13)(15,16)(18,19)(21,22)(26,27)(31,32)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,26.1,27.1,29.1,30.1/rA:50OOO1OOOO1O1O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1;s10;s10;s10;s11;s2s12;s2s13;s1s3s14;s11;s12;s13;s14;s15;s16;s18;s19;s20;s21s24;s4s22s25;s5s23s26;s6s7s24;s4s8;s5s9;s31;s32;s18;s19;s20;s21;s22;s23;s25;s26;s27;s6;s33;s33;s33;s34;s34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12635.inp" -scrdir="/scratch/" chk=000151095.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000151095 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 16 16 16 16 16 16 16 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 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 15.9949146 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 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 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 2 2 3 4 4 5 5 6 6 7 8 9 10 10 10 11 11 12 12 13 13 14 14 15 16 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 31 32 33 33 33 34 34 34 10 17 15 16 17 28 31 29 32 30 44 30 31 32 11 12 13 14 18 15 19 16 20 17 21 22 23 24 35 25 36 26 37 27 38 28 39 29 40 27 30 28 41 29 42 43 33 34 45 46 47 48 49 50 1.4628 1.3717 1.3738 1.3738 1.2146 1.3608 1.4047 1.3607 1.4047 1.3611 0.981 1.2352 1.2238 1.2239 1.4948 1.5159 1.5159 1.3832 1.386 1.3995 1.4061 1.3994 1.4061 1.4548 1.3827 1.3989 1.399 1.3979 1.0851 1.3959 1.087 1.396 1.0871 1.395 1.084 1.3926 1.0876 1.3927 1.0876 1.405 1.4548 1.3914 1.0866 1.3914 1.0867 1.0873 1.4999 1.4998 1.0928 1.0938 1.0927 1.0928 1.0937 1.0927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 15 28 29 30 1 1 1 11 11 12 10 10 14 10 10 15 10 10 16 11 11 17 2 2 12 2 2 13 1 1 3 11 11 24 12 12 25 13 13 26 14 14 27 15 15 28 16 16 29 18 18 27 19 19 28 20 20 29 21 21 24 4 4 22 5 5 23 6 6 7 4 4 8 5 5 9 31 31 31 45 45 46 32 32 32 48 48 49 1 2 4 5 6 10 10 10 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 30 30 30 31 31 31 32 32 32 33 33 33 33 33 33 34 34 34 34 34 34 17 16 31 32 44 11 12 13 12 13 13 14 18 18 15 19 19 16 20 20 17 21 21 12 22 22 13 23 23 3 14 14 24 35 35 25 36 36 26 37 37 27 38 38 28 39 39 29 40 40 27 30 30 28 41 41 29 42 42 24 43 43 22 25 25 23 26 26 7 24 24 8 33 33 9 34 34 45 46 47 46 47 47 48 49 50 49 50 50 113.2209 118.5044 114.129 114.1307 111.8437 101.5951 108.1816 108.1662 112.9389 112.9421 112.256 109.8003 130.0186 120.181 119.9854 121.6922 118.3055 119.9934 121.6934 118.2969 109.1588 122.7484 128.0927 123.5393 115.6848 120.7757 123.5328 115.6797 120.7873 126.9333 106.2248 126.842 118.3894 118.8314 122.7792 120.9175 120.6381 118.4434 120.9226 120.633 118.4434 117.4123 121.7956 120.7921 120.1591 120.0013 119.8389 120.1513 120.0013 119.8468 120.6993 119.6735 119.6272 120.0282 119.5568 120.4146 120.0292 119.56 120.4104 120.5695 118.654 120.7765 120.1147 120.0734 119.8119 120.091 120.0984 119.8106 122.135 112.4623 125.4027 125.7433 110.038 124.2186 125.7413 110.0475 124.2111 109.7302 109.3805 109.7331 108.6312 110.669 108.6673 109.7347 109.3853 109.7264 108.6323 110.6607 108.6722 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 17 10 10 16 16 15 15 31 31 28 28 32 32 29 29 44 44 1 1 12 12 13 13 1 1 11 11 13 13 1 1 11 11 12 12 10 10 18 18 10 10 14 14 10 10 19 19 10 10 15 15 10 10 20 20 10 10 16 16 11 11 21 21 11 11 17 17 2 2 12 12 2 2 13 13 11 11 35 35 12 12 36 36 13 13 37 37 14 14 38 38 15 15 39 39 16 16 40 40 18 18 30 30 18 18 27 27 19 19 41 41 20 20 42 42 4 4 4 8 8 8 5 5 5 9 9 9 1 1 1 1 1 2 2 2 2 4 4 4 4 5 5 5 5 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 31 31 31 31 31 31 32 32 32 32 32 32 10 10 10 17 17 15 15 16 16 28 28 31 31 29 29 32 32 30 30 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 18 18 18 18 15 15 15 15 19 19 19 19 16 16 16 16 20 20 20 20 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 27 27 27 27 30 30 30 30 28 28 28 28 29 29 29 29 33 33 33 33 33 33 34 34 34 34 34 34 11 12 13 3 14 12 22 13 23 22 25 8 33 23 26 9 34 7 24 14 18 14 18 14 18 15 19 15 19 15 19 16 20 16 20 16 20 17 21 17 21 24 35 24 35 2 22 2 22 25 36 25 36 2 23 2 23 26 37 26 37 1 3 1 3 27 38 27 38 28 39 28 39 29 40 29 40 27 30 27 30 28 41 28 41 29 42 29 42 24 43 24 43 4 25 4 25 5 26 5 26 21 43 21 43 6 7 6 7 4 22 4 22 5 23 5 23 45 46 47 45 46 47 48 49 50 48 49 50 -0.0145 119.0743 -119.1006 -179.9762 0.0196 -10.4308 169.7298 10.452 -169.7054 90.0677 -89.9988 -0.1046 -179.9955 -89.943 90.0003 -0.108 179.9971 -0.0284 -179.9774 0.0033 -179.9999 -115.6369 64.3599 115.6269 -64.3763 132.0906 -49.432 -116.2727 62.2046 12.8173 -168.7054 -132.081 49.4121 116.2897 -62.2172 -12.7986 168.6945 0.008 179.9966 -179.9892 -0.0006 179.9989 -0.0031 -0.0046 179.9935 -1.8043 178.0273 179.6673 -0.5012 -178.3428 1.2828 0.1592 179.7848 1.7629 -178.0721 -179.6799 0.4851 178.3834 -1.2441 -0.1479 -179.7755 -0.0167 179.9792 179.9954 -0.0087 -0.0085 -179.9872 179.9779 -0.0008 -179.6527 0.0362 0.5031 -179.808 179.6531 -0.0591 -0.4995 179.7882 0.0191 179.9557 -179.9789 -0.0423 0.1846 179.9741 -179.4491 0.3405 -0.1785 -179.9571 179.4571 -0.3215 0.0229 -179.9833 -179.9982 -0.0044 179.7837 -0.1499 0.0944 -179.8393 -179.8925 0.164 -0.1798 179.8767 -0.0288 179.9775 -179.9655 0.0409 -0.0009 -179.9479 179.9364 -0.0106 179.8764 -0.1899 0.0887 -179.9776 -179.7725 0.171 0.0042 179.9477 -60.6133 -179.688 61.1914 119.4938 0.4191 -118.7015 -60.5833 -179.6649 61.2096 119.5198 0.4382 -118.6873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 282 300 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 50 50 50 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= 27966 NPrTT= 146832 LenC2= 21781 LenP2D= 65775. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 372 RedAO= T EigKep= 3.17D-04 NBF= 372 NBsUse= 372 1.00D-06 EigRej= -1.00D+00 NBFU= 372 Using GEDIIS/GDIIS optimizer. local minimum Step number 41 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00225 0.00292 0.00371 0.00603 0.00834 0.01110 0.01358 0.01364 0.01521 0.01627 0.01632 0.01728 0.01730 0.01773 0.01789 0.01869 0.02016 0.02035 0.02069 0.02077 0.02083 0.02097 0.02101 0.02123 0.02126 0.02143 0.02152 0.02181 0.02201 0.02205 0.02209 0.02221 0.02239 0.02245 0.02305 0.02397 0.02633 0.03672 0.04183 0.04505 0.04693 0.06896 0.07128 0.07400 0.07442 0.07478 0.07683 0.10384 0.13131 0.14733 0.15041 0.15522 0.15862 0.15998 0.16000 0.16000 0.16007 0.16011 0.16015 0.16023 0.16044 0.16071 0.16357 0.16428 0.16488 0.16676 0.20343 0.21218 0.22463 0.22480 0.22604 0.23360 0.23555 0.23784 0.24376 0.24562 0.24613 0.24712 0.24740 0.24786 0.24976 0.24998 0.25013 0.25031 0.25099 0.25307 0.26150 0.26399 0.27294 0.29337 0.30372 0.30512 0.32140 0.32390 0.33063 0.34385 0.34397 0.34495 0.34506 0.34520 0.34536 0.35036 0.35074 0.35099 0.35128 0.35153 0.35181 0.35189 0.35410 0.35524 0.37452 0.38751 0.39148 0.39426 0.41424 0.41684 0.41851 0.41904 0.43010 0.43677 0.44418 0.45234 0.45552 0.45816 0.45975 0.46116 0.46352 0.46431 0.46686 0.46988 0.47879 0.48264 0.48680 0.49678 0.50241 0.51374 0.51815 0.52593 0.62942 0.79898 0.89116 0.92056 0.93888 0.94689 RFO step: Lambda=-4.15105414D-08. 1 2 3 0.00112155 0.00000113 0.00000000 0.00000112 0.00000040 0.00000040 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 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1.89453 2.21385 1.92248 1.91199 1.92204 1.91780 1.87182 1.91742 1.92391 1.91196 1.92069 1.91960 1.87187 1.91550 -0.00005 2.09650 -2.09664 -3.14159 0.00004 0.12283 -3.00961 -0.12295 3.00950 3.08724 -0.05844 -0.00640 3.13693 -3.09420 0.05027 0.00850 -3.13218 0.00007 3.14156 0.00005 3.14157 -1.99578 1.14573 1.99588 -1.14579 1.75158 -1.31509 -2.58621 0.63030 -0.27456 2.94195 -1.75170 1.31507 2.58608 -0.63034 0.27445 -2.94197 -0.00003 3.14151 -3.14156 -0.00001 -3.14150 0.00007 0.00001 3.14158 0.08915 -3.06219 -3.12417 0.00767 3.06462 -0.06650 -0.00466 -3.13578 -0.08892 3.06241 3.12431 -0.00754 -3.06480 0.06633 0.00456 3.13569 0.00000 -3.14156 -3.14155 0.00008 0.00000 -3.14158 3.14154 -0.00004 3.12970 -0.00978 -0.00283 3.14087 -3.12978 0.00961 0.00276 -3.14103 0.00000 -3.14159 -3.14158 0.00002 -0.00306 -3.13997 3.12810 -0.00882 0.00306 3.13976 -3.12811 0.00859 0.00001 -3.14159 3.14159 -0.00001 3.13237 -0.00536 -0.01134 3.13412 -3.13354 0.00533 0.01026 -3.13406 -0.00001 3.14159 3.14159 -0.00001 0.00007 3.14156 -3.14152 -0.00003 -3.12901 0.00819 0.00792 -3.13806 3.13036 -0.00813 -0.00635 3.13834 -1.02374 -3.13520 1.03728 2.11964 0.00818 -2.10253 -0.99676 -3.11135 1.06437 2.14577 0.03118 -2.07629 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000009 0.004760 0.001122 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.855123e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 2 2 3 4 4 5 5 6 6 7 8 9 10 10 10 11 11 12 12 13 13 14 14 15 16 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 31 32 33 33 33 34 34 34 10 17 15 16 17 28 31 29 32 30 44 30 31 32 11 12 13 14 18 15 19 16 20 17 21 22 23 24 35 25 36 26 37 27 38 28 39 29 40 27 30 28 41 29 42 43 33 34 45 46 47 48 49 50 1.5669 1.4175 1.4065 1.4065 1.244 1.4247 1.4192 1.4248 1.4192 1.4009 0.9946 1.2535 1.2453 1.2453 1.5279 1.5152 1.5152 1.4089 1.4034 1.4171 1.4162 1.417 1.4162 1.4922 1.4097 1.4064 1.4064 1.4199 1.0931 1.4063 1.0951 1.4063 1.0951 1.4084 1.0942 1.4065 1.0921 1.4064 1.0921 1.4246 1.4919 1.4199 1.0891 1.4199 1.0891 1.0946 1.5109 1.5109 1.1037 1.0991 1.1037 1.1034 1.0991 1.104 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 15 28 29 30 1 1 1 11 11 12 10 10 14 10 10 15 10 10 16 11 11 17 2 2 12 2 2 13 1 1 3 11 11 24 12 12 25 13 13 26 14 14 27 15 15 28 16 16 29 18 18 27 19 19 28 20 20 29 21 21 24 4 4 22 5 5 23 6 6 7 4 4 8 5 5 9 31 31 31 45 45 46 32 32 32 48 48 49 1 2 4 5 6 10 10 10 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 30 30 30 31 31 31 32 32 32 33 33 33 33 33 33 34 34 34 34 34 34 17 16 31 32 44 11 12 13 12 13 13 14 18 18 15 19 19 16 20 20 17 21 21 12 22 22 13 23 23 3 14 14 24 35 35 25 36 36 26 37 37 27 38 38 28 39 39 29 40 40 27 30 30 28 41 41 29 42 42 24 43 43 22 25 25 23 26 26 7 24 24 8 33 33 9 34 34 45 46 47 46 47 47 48 49 50 49 50 50 110.3526 118.1017 125.1818 125.1769 109.1728 101.6383 106.5106 106.51 114.4515 114.4522 112.053 110.5693 128.7402 120.6905 120.9156 121.6749 117.2781 120.9157 121.6734 117.2798 109.8043 121.9848 128.2109 122.7991 115.2739 121.9249 122.8004 115.2718 121.9256 122.8745 107.6355 129.49 117.9203 122.1613 119.9184 122.5489 118.9136 118.5349 122.547 118.9117 118.5386 117.8481 120.2491 121.9028 118.9713 120.3526 120.676 118.9678 120.3496 120.6825 121.1667 121.4254 117.4079 118.0761 121.0716 120.8518 118.0752 121.0811 120.8431 120.3896 121.4079 118.2026 112.9028 125.8984 121.1983 112.9053 125.8923 121.2022 122.0186 112.3914 125.5899 124.6079 108.5419 126.8502 124.6085 108.5468 126.8446 110.1562 109.5494 110.1185 109.8869 107.2476 109.8541 110.2375 109.5478 110.0416 109.9924 107.2503 109.7427 -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 = -0.0001|-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 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 17 17 17 10 10 16 16 15 15 31 31 28 28 32 32 29 29 44 44 1 1 12 12 13 13 1 1 11 11 13 13 1 1 11 11 12 12 10 10 18 18 10 10 14 14 10 10 19 19 10 10 15 15 10 10 20 20 10 10 16 16 11 11 21 21 11 11 17 17 2 2 12 12 2 2 13 13 11 11 35 35 12 12 36 36 13 13 37 37 14 14 38 38 15 15 39 39 16 16 40 40 18 18 30 30 18 18 27 27 19 19 41 41 20 20 42 42 4 4 4 8 8 8 5 5 5 9 9 1 1 1 1 1 2 2 2 2 4 4 4 4 5 5 5 5 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 31 31 31 31 31 31 32 32 32 32 32 10 10 10 17 17 15 15 16 16 28 28 31 31 29 29 32 32 30 30 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 18 18 18 18 15 15 15 15 19 19 19 19 16 16 16 16 20 20 20 20 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 27 27 27 27 30 30 30 30 28 28 28 28 29 29 29 29 33 33 33 33 33 33 34 34 34 34 34 11 12 13 3 14 12 22 13 23 22 25 8 33 23 26 9 34 7 24 14 18 14 18 14 18 15 19 15 19 15 19 16 20 16 20 16 20 17 21 17 21 24 35 24 35 2 22 2 22 25 36 25 36 2 23 2 23 26 37 26 37 1 3 1 3 27 38 27 38 28 39 28 39 29 40 29 40 27 30 27 30 28 41 28 41 29 42 29 42 24 43 24 43 4 25 4 25 5 26 5 26 21 43 21 43 6 7 6 7 4 22 4 22 5 23 5 23 45 46 47 45 46 47 48 49 50 48 49 -0.0028 120.1189 -120.125 -179.999 0.0022 7.0039 -172.4733 -7.0101 172.4634 176.9089 -3.3352 -0.3565 179.7539 -177.2618 2.9101 0.4843 -179.4574 0.0021 179.9981 0.0025 179.9996 -114.3532 65.6439 114.3577 -65.6452 100.4216 -75.2958 -148.1142 36.1684 -15.6746 168.608 -100.4278 75.296 148.1081 -36.1681 15.6688 -168.6074 -0.0014 179.9972 -179.9987 -0.0001 -179.9969 0.0026 0.0 179.9994 5.0943 -175.4627 -179.006 0.4369 175.6024 -3.7952 -0.264 -179.6616 -5.0822 175.4788 179.0123 -0.4267 -175.613 3.7872 0.2595 179.6596 -0.0005 -179.9992 -179.999 0.0023 0.0001 -179.9996 179.9984 -0.0012 179.3197 -0.5616 -0.1625 179.9561 -179.3242 0.5516 0.1543 -179.9699 0.0002 -179.9996 -179.9992 0.001 -0.1748 -179.9126 179.225 -0.5129 0.1718 179.8922 -179.2305 0.49 0.0001 -180.0002 179.9998 -0.0005 179.4658 -0.3031 -0.6533 179.5779 -179.5338 0.3033 0.5908 -179.5721 -0.0003 180.0 179.9995 -0.0002 0.0007 179.9966 -179.9991 -0.0032 -179.2715 0.4656 0.4669 -179.7959 179.3544 -0.4604 -0.3667 179.8185 -58.5509 -179.5392 59.5371 121.5627 0.5744 -120.3493 -56.978 -178.1478 61.116 123.0819 1.9121 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 444.26209999999963 AuxInfo=1/0/N:33,34,27,25,26,21,19,20,18,22,23,31,32,24,28,29,14,12,13,11,15,16,30,17,10,8,9,6,7,3,4,5,2,1/E:(1,2)(4,5)(7,8)(10,11)(12,13)(15,16)(18,19)(21,22)(26,27)(31,32)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,26.1,27.1,29.1,30.1/rA:50OOO1OOOO1O1O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1;s10;s10;s10;s11;s2s12;s2s13;s1s3s14;s11;s12;s13;s14;s15;s16;s18;s19;s20;s21s24;s4s22s25;s5s23s26;s6s7s24;s4s8;s5s9;s31;s32;s18;s19;s20;s21;s22;s23;s25;s26;s27;s6;s33;s33;s33;s34;s34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.075774 0.000000 2.314958 6.363770 0.000000 6.328614 4.732865 8.058507 0.000000 6.328379 4.732595 8.059029 9.411700 0.000000 6.317996 5.804010 7.282269 7.867817 7.871136 0.000000 7.001237 7.623118 7.243049 9.383584 9.386457 2.273094 0.000000 7.046520 5.254892 8.659744 2.340793 9.883239 6.540590 8.071684 0.000000 7.044091 5.253122 8.657928 9.881718 2.340891 6.542577 8.072862 9.794601 0.000000 1.462849 2.921212 3.540282 5.690854 5.690999 5.147061 6.195091 6.100416 6.098304 0.000000 2.292006 3.962389 3.485143 6.407193 6.407533 4.053195 4.779472 6.325916 6.323804 1.494777 0.000000 2.412839 2.443440 4.473236 4.175426 6.413030 5.468927 6.751821 4.751057 6.870596 1.515910 2.509710 0.000000 2.412629 2.443316 4.473429 6.412994 4.175538 5.470050 6.752726 6.872567 4.748981 1.515941 2.509783 2.517300 0.000000 2.261181 5.180261 2.389731 7.249052 7.249253 4.892766 5.013045 7.277547 7.275253 2.355489 1.383193 3.426139 3.426121 0.000000 3.577389 1.373833 5.783326 3.662539 5.969706 5.750605 7.396152 4.317418 6.461330 2.525263 3.559458 1.399451 2.811121 4.676371 0.000000 3.577183 1.373815 5.783402 5.969871 3.662374 5.752015 7.397281 6.463329 4.315712 2.525358 3.559702 2.811249 1.399413 4.676469 2.361400 0.000000 1.371660 5.250474 1.214639 7.215877 7.216074 6.241869 6.467429 7.696167 7.693996 2.367201 2.313096 3.400228 3.400261 1.454785 4.700419 4.700424 0.000000 3.661291 4.255538 4.738148 6.666526 6.667198 2.667195 3.623216 6.101656 6.099942 2.611489 1.386018 3.264183 3.264381 2.400392 3.989090 3.989558 3.627312 0.000000 2.924060 3.696091 4.466293 3.657412 7.805359 5.980203 7.006322 4.309444 8.247800 2.552407 3.136900 1.406116 3.833285 3.687225 2.408686 4.210852 3.590860 3.872297 0.000000 2.923648 3.695939 4.466634 7.805322 3.657590 5.982467 7.008271 8.249849 4.307457 2.552464 3.137123 3.833287 1.406132 3.687260 4.210736 2.408560 3.590902 3.872797 5.051800 0.000000 3.609295 6.386331 3.038352 8.235540 8.235911 4.772707 4.266386 7.983357 7.981202 3.682108 2.427810 4.659875 4.659910 1.382699 5.885119 5.885297 2.551514 2.828183 4.755218 4.755387 0.000000 4.732393 2.347421 6.828736 2.385894 7.047136 6.469600 8.184767 3.317996 7.533397 3.817908 4.734991 2.432881 4.204688 5.801019 1.398926 3.604092 5.812950 5.032514 2.782247 5.598413 6.941488 0.000000 4.732129 2.347444 6.828939 7.047295 2.385596 6.472592 8.187283 7.535426 3.317359 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7.543352 1.424567 6.336225 6.336311 0.000000 4.970668 3.672509 6.788846 1.424748 8.376417 7.309270 8.747847 2.950664 10.128194 4.350116 5.205100 2.837105 5.122198 6.031516 2.423260 4.830248 5.922149 5.644898 2.423485 6.522536 7.127026 1.406462 6.022905 6.791360 1.419885 7.473817 7.452781 0.000000 4.970765 3.672444 6.789096 8.376404 1.424814 7.308941 8.747656 10.127494 2.950604 4.350073 5.205000 5.122119 2.837043 6.031566 4.830188 2.423206 5.922316 5.644706 6.522427 2.423472 7.127112 6.022853 1.406421 6.791242 7.473750 1.419913 7.452790 7.236940 0.000000 6.183460 7.349194 6.710580 8.840744 8.839796 1.400925 1.253542 8.855104 8.859105 5.177955 3.803427 5.738833 5.738888 4.278557 6.814376 6.814331 5.756860 2.539863 5.694246 5.694324 3.797676 7.696189 7.696045 1.491894 6.706401 6.706360 2.492345 7.639907 7.639720 0.000000 7.269873 6.089785 8.776156 1.419205 10.785144 8.974031 10.312324 1.245251 12.611119 6.772448 7.428699 5.274837 7.637839 8.129000 4.931546 7.321915 8.051329 7.719589 4.473343 9.029422 9.044181 3.715955 8.446716 8.668852 3.075755 9.989402 9.284133 2.524698 9.707648 9.333491 0.000000 7.268712 6.089913 8.774607 10.785708 1.419173 8.975983 10.313825 12.610682 1.245264 6.772196 7.428775 7.637871 5.274658 8.128583 7.322097 4.931568 8.050221 7.720422 9.029499 4.473021 9.044002 8.447076 3.716063 8.669801 9.989669 3.075421 9.284593 9.708082 2.524673 9.335020 12.141681 0.000000 8.596093 7.031153 10.160154 2.379217 11.645881 10.275381 11.713257 2.467819 13.607287 8.104746 8.851948 6.593161 8.840974 9.590754 6.039660 8.353488 9.457189 9.128204 5.920533 10.246997 10.539317 4.695311 9.352418 10.112949 4.542566 11.105778 10.773569 3.761062 10.679322 10.726550 1.510891 13.034633 0.000000 8.594726 7.031558 10.158143 11.646922 2.379267 10.278257 11.715469 13.607242 2.467773 8.104616 8.852238 8.841257 6.593117 9.590336 8.353976 6.039887 9.455830 9.129502 10.247360 5.920276 10.539168 9.353176 4.695610 10.114369 11.106407 4.542281 10.774288 10.680170 3.761127 10.728782 13.035076 1.510893 13.805719 0.000000 4.359301 4.621428 5.771402 6.673404 6.672424 2.406603 4.014883 7.286065 7.289467 2.953430 2.190307 3.341834 3.341836 3.446712 4.190969 4.190873 4.563735 1.093087 3.731222 3.731209 3.964819 5.159350 5.159120 2.181577 4.788113 4.787950 3.463520 5.401991 5.401684 2.762232 7.461318 7.462618 8.793795 8.795754 0.000000 3.187137 4.636650 4.255973 4.677031 8.420540 5.380416 6.084756 4.714948 9.475079 2.762171 2.681955 2.168961 4.218142 3.059793 3.413822 4.921180 3.359520 3.257305 1.095078 5.252399 3.883140 3.905610 6.319414 4.017139 2.155959 6.587386 4.287867 3.413682 7.024384 5.133964 5.163416 9.481123 6.658997 10.781529 3.651125 0.000000 3.187023 4.636648 4.255949 8.420593 4.677072 5.380523 6.084900 9.474988 4.714198 2.762132 2.681944 4.218110 2.168961 3.059823 4.921193 3.413821 3.359499 3.257375 5.252364 1.095078 3.883266 6.319414 3.905665 4.017291 6.587404 2.155972 4.288042 7.024451 3.413702 5.134129 9.481089 5.163035 10.781251 6.658627 3.651177 5.207885 0.000000 4.219727 7.546750 2.990039 9.212866 9.213203 5.849124 4.979267 9.144805 9.143552 4.589021 3.451063 5.573586 5.573675 2.176889 6.942628 6.942684 2.892909 3.965883 5.469210 5.469355 1.094240 7.986849 7.987013 3.462081 6.724118 6.724294 2.193184 7.881431 7.881597 4.684462 9.713715 9.713230 11.211710 11.211109 5.058881 4.584002 4.584135 0.000000 5.422720 2.579857 7.589073 2.545619 7.057414 8.071351 9.804438 4.815113 9.104033 4.723135 5.937251 3.454324 4.847460 6.932651 2.173177 3.978060 6.682235 6.412877 3.902634 6.208803 8.198326 1.092074 4.796051 7.754978 3.453120 6.794267 8.550532 2.176694 6.167815 8.594342 3.961666 8.460231 4.614903 9.210960 5.981244 4.997680 6.995978 9.010644 0.000000 5.422920 2.579789 7.589392 7.057307 2.545774 8.070912 9.804145 9.103246 4.815534 4.723130 5.937160 4.847390 3.454309 6.932712 3.977975 2.173171 6.682455 6.412642 6.208681 3.902686 8.198382 4.795962 1.092071 7.754786 6.794160 3.453188 8.550473 6.167764 2.176724 8.594047 8.459681 3.962033 9.209967 4.615552 5.980874 6.995899 4.997732 9.010783 4.601885 0.000000 5.169768 5.316170 6.369468 2.822331 9.811746 6.921942 7.894240 2.225765 11.252318 4.736953 5.037204 3.460784 5.962313 5.544965 3.912323 6.159056 5.631137 5.382930 2.178244 7.229851 6.321277 3.449463 7.506637 6.164995 1.089101 8.424217 6.594437 2.188209 8.524460 6.976561 2.825943 11.039482 4.333603 12.176871 5.408690 2.491686 7.419964 6.951985 4.354408 7.881849 0.000000 5.169806 5.316168 6.369655 9.811901 2.822134 6.922152 7.894553 11.251880 2.224566 4.737034 5.037342 5.962375 3.460839 5.545187 6.159114 3.912325 5.631314 5.383124 7.229921 2.178323 6.321617 7.506697 3.449428 6.165309 8.424330 1.089109 6.594819 8.524609 2.188148 6.976885 11.039283 2.825226 12.176276 4.332864 5.408826 7.420093 2.491876 6.952361 7.881983 4.354390 9.379594 0.000000 5.763765 8.212289 5.317644 9.698933 9.698651 4.031166 2.534168 9.488447 9.489950 5.420464 3.908212 6.258890 6.258982 3.422168 7.592073 7.592092 4.780301 3.451900 6.078421 6.078569 2.188315 8.575127 8.575163 2.168273 7.245081 7.245195 1.094605 8.413899 8.413928 2.653125 10.119338 10.119919 11.612062 11.612927 4.342468 5.199712 5.199913 2.557166 9.590276 9.590220 7.400658 7.401089 0.000000 7.538761 7.813215 8.437834 9.136350 9.134869 0.994633 2.395381 9.239914 9.245687 6.270032 5.160949 6.583263 6.583273 5.962176 7.377831 7.377731 7.377420 3.759046 6.595458 6.595454 5.697244 8.098510 8.098213 3.263170 7.379129 7.378945 4.446529 8.092205 8.091833 1.966500 9.616199 9.618396 10.872269 10.875527 3.366169 6.269203 6.269297 6.631024 8.852902 8.852410 7.662571 7.662757 4.577147 0.000000 8.625053 7.006476 10.191070 2.629920 11.580650 10.946367 12.385094 3.179014 13.613688 8.274292 9.166680 6.786143 8.944490 9.856351 6.118860 8.368557 9.559940 9.584180 6.235690 10.360423 10.888265 4.756445 9.308559 10.637393 4.913116 11.164645 11.244051 3.998717 10.665813 11.360004 2.156387 12.987778 1.103651 13.701628 9.290650 7.030374 10.944578 11.520211 4.540365 9.098673 4.823400 12.246686 12.128025 11.599657 0.000000 9.370674 8.047661 10.786729 3.331584 12.690570 10.823934 12.151375 2.625809 14.611599 8.916172 9.555037 7.416062 9.748127 10.226367 6.989408 9.342177 10.130868 9.788725 6.597847 11.146124 11.084820 5.686892 10.383774 10.675208 5.192802 12.060755 11.287666 4.629640 11.691811 11.235211 2.145301 14.071116 1.099146 14.869902 9.491023 7.218157 11.621114 11.715252 5.683956 10.276298 4.772684 13.121407 12.064708 11.375885 1.803179 0.000000 8.962654 6.979612 10.688527 2.637204 11.442104 10.183288 11.785275 3.172739 13.449675 8.308482 9.067814 6.797962 8.905338 9.938401 6.110599 8.313021 9.892096 9.230968 6.263341 10.293261 10.905165 4.741270 9.213191 10.256363 4.943302 11.063539 11.042951 4.007050 10.552238 10.771301 2.155985 12.827455 1.103749 13.529142 8.771572 7.070752 10.889109 11.654573 4.502162 8.992442 4.869652 12.133528 11.891220 10.728956 1.777267 1.802898 0.000000 8.946193 6.956620 10.674925 11.419154 2.618819 10.193258 11.796846 13.428090 3.187033 8.295770 9.061876 8.889093 6.785305 9.932050 8.292392 6.091709 9.879847 9.230775 10.277789 6.256854 10.903232 9.190321 4.719880 10.260348 11.045641 4.938289 11.045790 10.531077 3.993058 10.780330 12.804377 2.157251 13.503257 1.103427 8.772329 10.876345 7.068352 11.652043 8.966898 4.474439 12.116282 4.871601 11.896742 10.741943 13.428224 14.570235 13.144591 0.000000 9.375568 8.047067 10.794452 12.688450 3.331395 10.811032 12.140992 14.607757 2.625891 8.916316 9.553013 9.747200 7.415870 10.227301 9.341123 6.989033 10.135844 9.782612 11.144722 6.597859 11.084761 10.382213 5.686469 10.668595 12.058936 5.192896 11.284017 11.689972 4.629531 11.225142 14.067899 2.145284 14.865976 1.099150 9.482309 11.619871 7.218384 11.717181 10.274774 5.683434 13.119295 4.772841 12.060474 11.361120 14.778383 15.924421 14.589349 1.804163 0.000000 8.631167 7.031828 10.188590 11.610014 2.648849 10.961975 12.393707 13.640217 3.164409 8.286605 9.176225 8.963070 6.799095 9.860288 8.392388 6.139206 9.561695 9.596337 10.379089 6.241458 10.889849 9.336186 4.779552 10.646347 11.187164 4.917205 11.248146 10.692370 4.013220 11.370864 13.016660 2.155177 13.732764 1.103969 9.307278 10.960030 7.031360 11.518422 9.129713 4.571047 12.268822 4.818933 12.130616 11.615826 13.541038 14.810812 13.490032 1.777294 1.801850 0.000000 0.1202439 0.0788835 0.0578969 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= 349 349 349 349 349 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 27966 NPrTT= 146832 LenC2= 21090 LenP2D= 63444. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 372 RedAO= T EigKep= 3.67D-04 NBF= 372 NBsUse= 372 1.00D-06 EigRej= -1.00D+00 NBFU= 372 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= 338 338 338 338 340 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1636.61463220889 -1636.79467548691 -0.180043278021 -1636.92022063035 -0.125545143440 -1636.09616676930 0.824053861051 -1637.21855486404 -1.122388094739 -1637.26554547786 -0.046990613816 -1637.27531268797 -0.009767210115 -1637.27644767376 -0.001134985791 -1637.27657239014 -0.000124716375 -1637.27659067695 -0.000018286813 -1637.27652303522 0.000067641734 -1637.27655667155 -0.000033636336 -1637.27654980675 0.000006864803 -1637.27655723837 -0.000007431623 -1637.27655753973 -0.000000301357 -1637.27655754132 -0.000000001591 -1637.27655754162 -0.000000000303 -1637.27655754172 -0.000000000094 -1637.27655754175 -0.000000000035 -1637.27655754 19 1.632093552942e+03 -1.063722913671e+04 3.963067191428e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 438266 IEndB= 438266 NGot= 939524096 MDV= 939241227 LenX= 939241227 LenY= 939102402 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. -1.40758668e-04 -1.50413599e+00 -9.16491760e-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 8 8 8 8 8 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000007048 -0.030425138 0.038705516 0.000026550 -0.017059351 -0.011454252 0.000000239 0.014177371 0.047536986 0.027499958 -0.019690920 -0.005577390 -0.027568480 -0.019814152 -0.005619451 -0.000031824 -0.027428869 -0.006858361 -0.000008841 0.030460125 -0.011918470 -0.018364963 0.022252481 -0.012820465 0.018413684 0.022108832 -0.012749617 -0.000033574 -0.011068268 -0.005548925 -0.000005913 0.005982466 -0.015953371 -0.006503067 0.004702497 0.000462606 0.006441334 0.004698654 0.000477575 -0.000004908 0.005374557 0.000953306 0.018263449 0.000660822 0.002730443 -0.018317503 0.000558622 0.002727168 -0.000000717 0.009882593 -0.025403504 -0.000034278 -0.018766997 0.000880003 -0.000296600 0.001646807 0.000035551 0.000246765 0.001635786 0.000064659 0.000029979 0.013233436 -0.002616368 0.001110779 -0.011116166 -0.005059376 -0.001058416 -0.010962416 -0.004974418 0.000042553 -0.004329373 0.005212306 0.006242809 0.013639996 0.009101049 -0.006249346 0.013677282 0.009141458 -0.000045026 0.014021797 0.002535938 -0.041281746 0.016676762 0.011454325 0.041413236 0.016710859 0.011338855 0.000059602 0.003437240 0.000346683 0.029804245 -0.020898549 -0.004302608 -0.029919870 -0.020529965 -0.004269515 0.001596603 0.001346140 -0.003432383 -0.001281118 0.000907019 -0.003608513 0.000001370 0.000151862 -0.008684195 -0.001884528 0.004384926 0.002914023 0.001878281 0.004356046 0.002896720 -0.000003718 0.003358757 0.006250295 -0.001924647 -0.003686317 -0.002058873 0.001919213 -0.003695821 -0.002057971 0.005569366 0.000584735 0.000881599 -0.005506942 0.000575187 0.000865016 0.000002031 0.003004394 -0.006737425 0.000013430 0.003964584 -0.009596816 0.004199285 -0.003585489 0.006441990 0.000977867 0.001442793 -0.003679757 0.001193922 -0.007356763 0.004072548 -0.001279702 -0.007278780 0.004185232 -0.001035190 0.001520800 -0.003674871 -0.004312681 -0.003442895 0.006445046 0.047536986 0.012380758 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1637.31545412924 -1637.31552640929 -0.000072280051 -1637.31553510396 -0.000008694667 -1637.31551050017 0.000024603793 -1637.31551538848 -0.000004888315 -1637.31551083489 0.000004553591 -1637.31552275227 -0.000011917383 -1637.31552296613 -0.000000213860 -1637.31552296687 -0.000000000732 -1637.31552296736 -0.000000000494 -1637.31552296735 0.000000000009 -1637.31552296747 -0.000000000119 -1637.31552297 12 1.629895878823e+03 -1.043091339448e+04 3.861356092403e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 438266 IEndB= 438266 NGot= 939524096 MDV= 939241227 LenX= 939241227 LenY= 939102402 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.836762 -18.834486 -18.834476 -18.828684 -18.808354 -18.784979 -18.784965 -18.784003 -18.768170 -10.057660 -10.056527 -10.056521 -10.035979 -10.011259 -9.996651 -9.996638 -9.996548 -9.996544 -9.960418 -9.955842 -9.952849 -9.947745 -9.945996 -9.944818 -9.943963 -9.943963 -9.933107 -9.933105 -9.929725 -9.929719 -9.924067 -9.924051 -9.923049 -9.923040 -1.034500 -1.032968 -1.032932 -1.024451 -1.005746 -0.964338 -0.964310 -0.954093 -0.942982 -0.827861 -0.814977 -0.809340 -0.763892 -0.742752 -0.730756 -0.723114 -0.720927 -0.705289 -0.692086 -0.687945 -0.650349 -0.640360 -0.622934 -0.605871 -0.590249 -0.585417 -0.578378 -0.564736 -0.550015 -0.536696 -0.502283 -0.498539 -0.491688 -0.488000 -0.474216 -0.466512 -0.455267 -0.450772 -0.449646 -0.440170 -0.439772 -0.435905 -0.433371 -0.428321 -0.420955 -0.419633 -0.418029 -0.413352 -0.413301 -0.409245 -0.406666 -0.399395 -0.397795 -0.387543 -0.382130 -0.378263 -0.377008 -0.374088 -0.371734 -0.367384 -0.366176 -0.355114 -0.354175 -0.347329 -0.342431 -0.341394 -0.334895 -0.329801 -0.325613 -0.324817 -0.313930 -0.310381 -0.296349 -0.294527 -0.270235 -0.267594 -0.262157 -0.255960 -0.252897 -0.248107 -0.246847 -0.243816 -0.232256 -0.229294 -0.215232 -0.125699 -0.088429 -0.080322 -0.076606 -0.061787 -0.060715 -0.058380 -0.042564 -0.039009 0.011644 0.023526 0.029649 0.033842 0.045155 0.059668 0.078108 0.081250 0.082975 0.088001 0.092299 0.101561 0.101653 0.108207 0.116847 0.117693 0.118277 0.122646 0.122868 0.126796 0.133250 0.136093 0.139195 0.139263 0.142886 0.155119 0.155550 0.160608 0.160709 0.163338 0.167523 0.180016 0.180789 0.184032 0.189597 0.194440 0.200683 0.204274 0.208232 0.211547 0.223637 0.228429 0.229327 0.232007 0.232671 0.234883 0.243477 0.243955 0.246244 0.250904 0.254744 0.256108 0.256344 0.265205 0.266377 0.266686 0.269647 0.280953 0.282887 0.284861 0.291153 0.295413 0.300812 0.302061 0.311027 0.312325 0.317212 0.329731 0.332467 0.332882 0.335923 0.339350 0.341319 0.347105 0.347537 0.357923 0.358526 0.360430 0.369053 0.369082 0.372167 0.375921 0.379693 0.383719 0.384860 0.391547 0.400877 0.402638 0.411889 0.416693 0.423529 0.430705 0.430855 0.433826 0.436254 0.439034 0.448621 0.463302 0.464579 0.472834 0.482277 0.486389 0.489024 0.490318 0.502302 0.505426 0.507215 0.520357 0.526264 0.538562 0.546857 0.555876 0.560026 0.568228 0.568894 0.573849 0.579079 0.589695 0.593208 0.598921 0.606276 0.609389 0.613469 0.626431 0.647526 0.647758 0.653628 0.656135 0.671092 0.676190 0.680555 0.688032 0.688474 0.698141 0.708759 0.710006 0.721619 0.743190 0.774278 0.783855 0.785970 0.786043 0.792922 0.794340 0.795265 0.795485 0.818302 0.818839 0.841706 0.842615 0.847817 0.859237 0.862609 0.873488 0.892181 0.893470 0.899337 0.901660 0.904489 0.917291 0.933665 0.937048 0.941748 0.954118 0.954824 0.969288 0.974196 0.994785 1.000135 1.007719 1.011874 1.017128 1.032584 1.038077 1.039246 1.054667 1.061879 1.078709 1.079729 1.087388 1.098150 1.106942 1.120472 1.152973 1.158422 1.169427 1.185126 1.196749 1.201722 1.237595 1.256516 1.269929 1.298164 1.318023 1.359253 1.365788 1.387194 1.422236 1.448402 1.469004 1.485188 1.572233 1.638502 1.641052 1.677925 1.689889 1.700010 1.713030 1.787902 1.806271 22.227598 22.343012 22.354187 22.355380 22.374596 22.446831 22.484143 22.507561 22.528378 22.555106 22.558036 22.569249 22.587378 22.595029 22.595283 22.630630 22.664413 22.668909 22.704101 22.708389 22.714055 22.752105 22.772690 22.775009 22.784539 41.443926 41.488387 41.492166 41.501305 41.505361 41.524050 41.525808 41.542409 41.567948 29.114773 29.114902 29.114901 29.116109 29.115314 29.116706 29.116706 29.117053 29.116883 15.956372 15.958545 15.958550 15.955452 15.956788 15.953551 15.954967 15.956866 15.957290 15.954060 15.950952 15.951180 15.952774 15.954049 15.954518 15.952586 15.952624 15.953614 15.953631 15.952173 15.952578 15.953541 15.953748 15.954717 15.954718 2.509014 2.514125 2.514952 2.537490 2.449444 2.807999 2.808891 2.847763 2.675547 1.607105 1.588198 1.630092 1.703056 1.714737 1.743994 1.668666 1.660568 1.593901 1.695912 1.640537 1.798913 1.771966 1.708510 1.567561 1.793758 1.663672 1.875411 1.511138 1.786230 1.579251 1.657030 1.553288 1.556442 1.647821 1.504115 1.670904 1.625554 1.433399 1.885825 1.338866 1.336123 1.772289 1.981062 1.789648 1.392999 1.682664 1.701472 1.355516 1.455450 1.841570 1.499566 1.445040 1.669903 1.985838 1.192251 1.270102 1.355353 1.415845 2.093778 1.600190 1.660004 1.350656 2.095061 1.457126 1.480474 1.695404 1.761169 2.281706 2.242058 2.172081 1.871045 2.005514 1.787442 2.352031 1.797442 1.350609 1.870375 1.267278 2.467285 2.464805 2.451181 1.925725 2.071032 1.712232 1.776705 1.859702 1.821535 1.795789 1.632910 1.977978 1.570095 2.179004 1.975590 2.033865 2.157648 1.600245 2.519290 2.240933 2.365841 2.164714 1.845670 1.735736 1.551752 1.746842 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1.17416 0.81432 0.72735 0.71905 0.92325 0.88625 0.93796 0.18778 0.16772 0.21010 1.17416 0.81432 0.72735 0.71904 0.92315 0.88633 0.93798 0.18756 0.16784 0.21022 0.50819 0.19227 0.51417 0.23750 0.51417 0.23750 0.50952 0.21271 0.50650 0.20326 0.50650 0.20326 0.50531 0.18857 0.50528 0.18850 0.50837 0.20980 0.47031 0.13630 0.50187 0.24189 0.50473 0.24591 0.50205 0.24345 0.50223 0.24334 0.50473 0.24593 0.50169 0.24196 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 O O O O O O O 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 H H H H H H H H H H H H H H H H -0.217057 -0.265932 -0.200865 -0.278506 -0.278508 -0.437504 -0.235099 -0.217511 -0.217573 -0.089514 0.326274 0.352156 0.352193 0.094105 0.157318 0.157263 0.102713 -0.486189 -0.336632 -0.336660 -0.370168 -0.568750 -0.568805 0.285289 -0.361325 -0.361199 -0.359860 0.389155 0.389072 0.089708 0.262995 0.263054 -0.747944 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AuxInfo=1/0/N:33,34,27,25,26,21,19,20,18,22,23,31,32,24,28,29,14,12,13,11,15,16,30,17,10,8,9,6,7,3,4,5,2,1/E:(1,2)(4,5)(7,8)(10,11)(12,13)(15,16)(18,19)(21,22)(26,27)(31,32)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,26.1,27.1,29.1,30.1/rA:50OOO1OOOO1O1O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1;s10;s10;s10;s11;s2s12;s2s13;s1s3s14;s11;s12;s13;s14;s15;s16;s18;s19;s20;s21s24;s4s22s25;s5s23s26;s6s7s24;s4s8;s5s9;s31;s32;s18;s19;s20;s21;s22;s23;s25;s26;s27;s6;s33;s33;s33;s34;s34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2158 CBGUSER 000151095 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C25H16O9)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 444.26209999999963 0 1 AuxInfo=1/0/N:33,34,27,25,26,21,19,20,18,22,23,31,32,24,28,29,14,12,13,11,15,16,30,17,10,8,9,6,7,3,4,5,2,1/E:(1,2)(4,5)(7,8)(10,11)(12,13)(15,16)(18,19)(21,22)(26,27)(31,32)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,26.1,27.1,29.1,30.1/rA:50OOO1OOOO1O1O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1;s10;s10;s10;s11;s2s12;s2s13;s1s3s14;s11;s12;s13;s14;s15;s16;s18;s19;s20;s21s24;s4s22s25;s5s23s26;s6s7s24;s4s8;s5s9;s31;s32;s18;s19;s20;s21;s22;s23;s25;s26;s27;s6;s33;s33;s33;s34;s34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24275.inp" -scrdir="/scratch/" chk=000151095-Freq.chk nprocshared=12 mem=21GB #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 000151095 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 16 16 16 16 16 16 16 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 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 15.9949146 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 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 0 0 0 0 0 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 (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| 0.000152 0.000033 0.084864 0.015249 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.785001e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3302.3458492351 372 880 372 119 119 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 50 50 50 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 0 0 0 444.26209999999963 AuxInfo=1/0/N:33,34,27,25,26,21,19,20,18,22,23,31,32,24,28,29,14,12,13,11,15,16,30,17,10,8,9,6,7,3,4,5,2,1/E:(1,2)(4,5)(7,8)(10,11)(12,13)(15,16)(18,19)(21,22)(26,27)(31,32)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,26.1,27.1,29.1,30.1/rA:50OOO1OOOO1O1O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1;s10;s10;s10;s11;s2s12;s2s13;s1s3s14;s11;s12;s13;s14;s15;s16;s18;s19;s20;s21s24;s4s22s25;s5s23s26;s6s7s24;s4s8;s5s9;s31;s32;s18;s19;s20;s21;s22;s23;s25;s26;s27;s6;s33;s33;s33;s34;s34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.785436 0.000000 2.338997 6.120177 0.000000 6.331887 4.730807 8.084228 0.000000 6.332509 4.730862 8.085155 9.414788 0.000000 6.544546 6.941063 7.492931 8.427487 8.426176 0.000000 7.179742 8.587176 7.397588 9.918576 9.917612 2.322957 0.000000 7.205988 6.619137 8.461448 2.360562 11.299407 8.620378 9.737828 0.000000 7.203253 6.619259 8.457581 11.300331 2.360552 8.625491 9.741836 12.970541 0.000000 1.566940 2.961820 3.643749 5.766815 5.766891 5.282133 6.307417 6.760102 6.759560 0.000000 2.399123 4.341873 3.583998 6.616511 6.616307 4.170079 4.861435 7.192221 7.192573 1.527917 0.000000 2.469964 2.479018 4.552314 4.255464 6.462950 5.641916 6.901711 5.338505 7.816331 1.515229 2.558718 0.000000 2.469959 2.479010 4.552365 6.462969 4.255487 5.641935 6.901759 7.816289 5.338161 1.515235 2.558732 2.513150 0.000000 2.348941 5.376037 2.476913 7.426261 7.426437 5.016298 5.085039 7.766642 7.765688 2.414984 1.408892 3.487993 3.488044 0.000000 3.409437 1.406489 5.656865 3.666963 6.013305 6.489699 8.026441 5.324433 7.722857 2.551524 3.814948 1.417055 2.840947 4.816753 0.000000 3.409472 1.406487 5.656943 6.013298 3.667025 6.489610 8.026394 7.722594 5.324393 2.551512 3.814915 2.840928 1.417030 4.816772 2.412476 0.000000 1.417469 5.126345 1.243971 7.284308 7.284952 6.409482 6.575945 7.784999 7.782274 2.451426 2.374079 3.466569 3.466617 1.492207 4.642104 4.642161 0.000000 3.784715 4.959992 4.861593 6.986007 6.985358 2.767145 3.708034 7.434324 7.436574 2.643427 1.403380 3.325129 3.325154 2.443929 4.444069 4.444011 3.706340 0.000000 3.178515 3.735686 4.743957 3.774288 7.870786 5.703374 6.754693 4.265457 9.160507 2.560281 3.006694 1.416182 3.839229 3.681332 2.419318 4.251700 3.784866 3.602555 0.000000 3.178504 3.735711 4.744035 7.870874 3.774304 5.703388 6.754755 9.160324 4.264865 2.560289 3.006696 3.839240 1.416206 3.681398 4.251746 2.419338 3.784934 3.602577 5.066993 0.000000 3.721391 6.713830 3.158747 8.483627 8.483737 4.862551 4.295559 8.532285 8.531865 3.761144 2.465033 4.746657 4.746736 1.409719 6.113613 6.113645 2.610819 2.871920 4.712371 4.712494 0.000000 4.576721 2.375946 6.686818 2.359601 7.084205 7.279155 8.886049 4.323471 8.953622 3.853235 4.986717 2.468529 4.243100 5.945819 1.406369 3.662107 5.753969 5.495915 2.810571 5.649156 7.181124 0.000000 4.576891 2.375941 6.687085 7.084211 2.359656 7.278896 8.885904 8.953059 4.323586 3.853268 4.986687 4.243097 2.468544 5.945910 3.662105 1.406399 5.754171 5.495789 5.649116 2.810626 7.181227 4.739157 0.000000 4.746771 6.374347 5.231879 8.091757 8.091141 2.404299 2.444155 8.220263 8.222779 3.889975 2.419044 4.610121 4.610181 2.787680 5.811356 5.811329 4.265092 1.419920 4.631948 4.632034 2.458278 6.802436 6.802359 0.000000 4.409492 4.227325 5.924779 2.533442 8.744246 6.574744 7.735039 2.897163 10.241824 3.863667 4.391452 2.475124 4.982334 5.056454 2.823223 5.091059 5.079515 4.830366 1.406294 6.298835 6.013397 2.462342 6.428180 5.809707 0.000000 4.409524 4.227316 5.924947 8.744313 2.533455 6.574591 7.734986 10.241332 2.896570 3.863643 4.391394 4.982301 2.475097 5.056512 5.091061 2.823216 5.079635 4.830276 6.298783 1.406264 6.013515 6.428188 2.462377 5.809698 7.439792 0.000000 4.725226 7.128797 4.541999 8.774970 8.774713 3.707132 2.887626 8.734999 8.736218 4.326025 2.814379 5.193895 5.193977 2.413715 6.522796 6.522807 3.845766 2.477752 5.105299 5.105428 1.408449 7.543326 7.543353 1.424567 6.336226 6.336311 0.000000 4.970669 3.672510 6.788847 1.424748 8.376417 7.309269 8.747847 2.950664 10.128194 4.350117 5.205101 2.837105 5.122198 6.031516 2.423260 4.830248 5.922149 5.644899 2.423486 6.522536 7.127026 1.406462 6.022906 6.791360 1.419886 7.473818 7.452782 0.000000 4.970765 3.672444 6.789096 8.376404 1.424814 7.308941 8.747656 10.127495 2.950604 4.350073 5.205000 5.122119 2.837043 6.031566 4.830188 2.423206 5.922316 5.644705 6.522428 2.423472 7.127113 6.022853 1.406421 6.791242 7.473750 1.419913 7.452790 7.236940 0.000000 6.183461 7.349194 6.710580 8.840744 8.839796 1.400925 1.253542 8.855105 8.859104 5.177956 3.803427 5.738834 5.738889 4.278558 6.814376 6.814331 5.756861 2.539864 5.694246 5.694325 3.797677 7.696190 7.696046 1.491894 6.706402 6.706360 2.492346 7.639908 7.639720 0.000000 7.269874 6.089786 8.776156 1.419205 10.785145 8.974030 10.312324 1.245251 12.611119 6.772449 7.428699 5.274837 7.637839 8.129001 4.931547 7.321915 8.051329 7.719589 4.473343 9.029422 9.044182 3.715956 8.446717 8.668853 3.075755 9.989402 9.284134 2.524698 9.707648 9.333492 0.000000 7.268712 6.089913 8.774607 10.785708 1.419173 8.975983 10.313825 12.610682 1.245264 6.772196 7.428774 7.637872 5.274659 8.128583 7.322097 4.931568 8.050221 7.720422 9.029499 4.473021 9.044002 8.447076 3.716063 8.669801 9.989669 3.075421 9.284593 9.708082 2.524673 9.335020 12.141681 0.000000 8.596094 7.031154 10.160155 2.379217 11.645882 10.275381 11.713257 2.467819 13.607287 8.104747 8.851949 6.593161 8.840974 9.590755 6.039661 8.353489 9.457190 9.128204 5.920533 10.246997 10.539318 4.695312 9.352418 10.112950 4.542567 11.105778 10.773570 3.761062 10.679323 10.726551 1.510891 13.034634 0.000000 8.594727 7.031558 10.158143 11.646922 2.379268 10.278257 11.715469 13.607243 2.467773 8.104617 8.852238 8.841257 6.593117 9.590337 8.353976 6.039888 9.455831 9.129502 10.247360 5.920276 10.539169 9.353176 4.695610 10.114369 11.106407 4.542282 10.774289 10.680171 3.761128 10.728782 13.035077 1.510894 13.805720 0.000000 4.359302 4.621428 5.771402 6.673404 6.672424 2.406602 4.014883 7.286065 7.289467 2.953431 2.190307 3.341835 3.341836 3.446712 4.190968 4.190873 4.563735 1.093087 3.731222 3.731210 3.964819 5.159350 5.159121 2.181577 4.788113 4.787949 3.463521 5.401991 5.401684 2.762233 7.461317 7.462618 8.793795 8.795754 0.000000 3.187137 4.636650 4.255973 4.677030 8.420539 5.380415 6.084756 4.714948 9.475079 2.762171 2.681955 2.168960 4.218142 3.059793 3.413822 4.921180 3.359520 3.257306 1.095078 5.252399 3.883141 3.905610 6.319413 4.017140 2.155959 6.587386 4.287868 3.413682 7.024384 5.133965 5.163416 9.481123 6.658998 10.781530 3.651125 0.000000 3.187023 4.636648 4.255949 8.420594 4.677072 5.380523 6.084900 9.474989 4.714198 2.762132 2.681944 4.218111 2.168962 3.059824 4.921193 3.413820 3.359499 3.257375 5.252365 1.095078 3.883266 6.319414 3.905665 4.017291 6.587404 2.155972 4.288043 7.024452 3.413702 5.134130 9.481090 5.163035 10.781252 6.658627 3.651178 5.207886 0.000000 4.219726 7.546749 2.990039 9.212866 9.213203 5.849124 4.979267 9.144805 9.143552 4.589021 3.451063 5.573586 5.573676 2.176889 6.942628 6.942683 2.892908 3.965884 5.469210 5.469355 1.094240 7.986849 7.987013 3.462082 6.724118 6.724294 2.193184 7.881431 7.881597 4.684463 9.713715 9.713230 11.211710 11.211109 5.058881 4.584002 4.584135 0.000000 5.422720 2.579857 7.589073 2.545619 7.057414 8.071351 9.804438 4.815114 9.104032 4.723136 5.937251 3.454324 4.847459 6.932652 2.173177 3.978060 6.682235 6.412877 3.902635 6.208802 8.198326 1.092074 4.796051 7.754979 3.453120 6.794267 8.550533 2.176695 6.167815 8.594343 3.961666 8.460231 4.614904 9.210960 5.981244 4.997680 6.995978 9.010644 0.000000 5.422920 2.579789 7.589392 7.057307 2.545774 8.070912 9.804145 9.103246 4.815534 4.723131 5.937160 4.847390 3.454309 6.932713 3.977975 2.173171 6.682455 6.412642 6.208681 3.902686 8.198383 4.795961 1.092071 7.754786 6.794160 3.453188 8.550474 6.167764 2.176725 8.594047 8.459681 3.962034 9.209967 4.615552 5.980874 6.995899 4.997733 9.010783 4.601884 0.000000 5.169768 5.316170 6.369468 2.822330 9.811746 6.921942 7.894240 2.225765 11.252318 4.736953 5.037204 3.460783 5.962312 5.544965 3.912323 6.159056 5.631137 5.382930 2.178243 7.229851 6.321277 3.449463 7.506637 6.164995 1.089101 8.424217 6.594438 2.188209 8.524460 6.976561 2.825943 11.039482 4.333603 12.176871 5.408690 2.491687 7.419965 6.951985 4.354408 7.881848 0.000000 5.169805 5.316167 6.369654 9.811900 2.822134 6.922152 7.894553 11.251880 2.224566 4.737034 5.037342 5.962375 3.460839 5.545187 6.159114 3.912324 5.631313 5.383123 7.229921 2.178323 6.321617 7.506696 3.449429 6.165308 8.424329 1.089108 6.594818 8.524609 2.188148 6.976885 11.039283 2.825226 12.176276 4.332865 5.408826 7.420093 2.491876 6.952361 7.881983 4.354390 9.379594 0.000000 5.763766 8.212289 5.317644 9.698933 9.698651 4.031166 2.534168 9.488447 9.489950 5.420464 3.908212 6.258891 6.258982 3.422167 7.592073 7.592092 4.780301 3.451900 6.078422 6.078569 2.188315 8.575128 8.575163 2.168273 7.245081 7.245195 1.094604 8.413899 8.413928 2.653125 10.119338 10.119918 11.612063 11.612927 4.342468 5.199712 5.199914 2.557166 9.590276 9.590220 7.400658 7.401089 0.000000 7.538761 7.813215 8.437834 9.136351 9.134869 0.994633 2.395381 9.239914 9.245686 6.270032 5.160949 6.583263 6.583273 5.962176 7.377831 7.377731 7.377420 3.759047 6.595459 6.595454 5.697244 8.098510 8.098213 3.263170 7.379129 7.378945 4.446529 8.092205 8.091833 1.966500 9.616199 9.618396 10.872270 10.875527 3.366170 6.269203 6.269297 6.631025 8.852902 8.852411 7.662572 7.662757 4.577148 0.000000 8.625053 7.006477 10.191070 2.629919 11.580650 10.946366 12.385094 3.179014 13.613688 8.274292 9.166679 6.786142 8.944489 9.856351 6.118860 8.368557 9.559939 9.584179 6.235690 10.360422 10.888265 4.756445 9.308559 10.637393 4.913116 11.164644 11.244051 3.998716 10.665812 11.360004 2.156387 12.987778 1.103650 13.701628 9.290650 7.030373 10.944578 11.520210 4.540365 9.098673 4.823399 12.246686 12.128025 11.599657 0.000000 9.370674 8.047661 10.786729 3.331584 12.690570 10.823933 12.151375 2.625809 14.611599 8.916172 9.555037 7.416062 9.748127 10.226367 6.989408 9.342178 10.130868 9.788725 6.597847 11.146124 11.084819 5.686892 10.383774 10.675208 5.192802 12.060754 11.287666 4.629640 11.691811 11.235211 2.145300 14.071116 1.099146 14.869902 9.491022 7.218156 11.621114 11.715252 5.683956 10.276297 4.772684 13.121407 12.064708 11.375885 1.803180 0.000000 8.962653 6.979612 10.688526 2.637203 11.442104 10.183287 11.785274 3.172739 13.449674 8.308482 9.067814 6.797961 8.905337 9.938401 6.110599 8.313021 9.892095 9.230968 6.263340 10.293259 10.905164 4.741269 9.213190 10.256362 4.943302 11.063539 11.042951 4.007049 10.552238 10.771301 2.155984 12.827454 1.103749 13.529142 8.771571 7.070751 10.889109 11.654573 4.502162 8.992441 4.869651 12.133527 11.891220 10.728956 1.777266 1.802898 0.000000 8.946193 6.956619 10.674925 11.419154 2.618818 10.193258 11.796846 13.428090 3.187033 8.295770 9.061875 8.889093 6.785304 9.932050 8.292391 6.091709 9.879847 9.230774 10.277789 6.256854 10.903232 9.190320 4.719880 10.260348 11.045641 4.938289 11.045790 10.531077 3.993058 10.780330 12.804377 2.157251 13.503257 1.103426 8.772329 10.876344 7.068352 11.652043 8.966897 4.474439 12.116281 4.871601 11.896741 10.741943 13.428223 14.570234 13.144590 0.000000 9.375568 8.047066 10.794452 12.688450 3.331395 10.811032 12.140992 14.607757 2.625891 8.916316 9.553013 9.747200 7.415870 10.227301 9.341123 6.989033 10.135844 9.782611 11.144722 6.597859 11.084761 10.382212 5.686469 10.668594 12.058935 5.192896 11.284017 11.689972 4.629530 11.225142 14.067899 2.145284 14.865976 1.099150 9.482309 11.619870 7.218384 11.717181 10.274773 5.683434 13.119294 4.772841 12.060474 11.361120 14.778382 15.924421 14.589349 1.804163 0.000000 8.631168 7.031827 10.188590 11.610014 2.648849 10.961975 12.393707 13.640218 3.164410 8.286605 9.176226 8.963070 6.799096 9.860289 8.392388 6.139206 9.561695 9.596337 10.379089 6.241458 10.889850 9.336186 4.779552 10.646347 11.187164 4.917205 11.248146 10.692370 4.013220 11.370864 13.016660 2.155178 13.732764 1.103970 9.307278 10.960030 7.031361 11.518422 9.129712 4.571047 12.268822 4.818934 12.130616 11.615826 13.541037 14.810812 13.490032 1.777294 1.801850 0.000000 C25H16O9 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 0 444.26209999999963 AuxInfo=1/0/N:33,34,27,25,26,21,19,20,18,22,23,31,32,24,28,29,14,12,13,11,15,16,30,17,10,8,9,6,7,3,4,5,2,1/E:(1,2)(4,5)(7,8)(10,11)(12,13)(15,16)(18,19)(21,22)(26,27)(31,32)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,26.1,27.1,29.1,30.1/rA:50OOO1OOOO1O1O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1;s10;s10;s10;s11;s2s12;s2s13;s1s3s14;s11;s12;s13;s14;s15;s16;s18;s19;s20;s21s24;s4s22s25;s5s23s26;s6s7s24;s4s8;s5s9;s31;s32;s18;s19;s20;s21;s22;s23;s25;s26;s27;s6;s33;s33;s33;s34;s34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1202439 0.0788835 0.0578969 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= 27966 NPrTT= 146832 LenC2= 21090 LenP2D= 63444. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 372 RedAO= T EigKep= 3.67D-04 NBF= 372 NBsUse= 372 1.00D-06 EigRej= -1.00D+00 NBFU= 372 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= 337 338 338 338 338 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1636.66291783713 -1636.81585030101 -0.152932463880 -1636.86297545340 -0.047125152390 -1636.11753804924 0.745437404164 -1637.26962079147 -1.152082742231 -1637.28475801114 -0.015137219671 -1637.31298033419 -0.028222323051 -1637.31535318947 -0.002372855272 -1637.31551708357 -0.000163894106 -1637.31553723624 -0.000020152669 -1637.31550943125 0.000027804987 -1637.31550542601 0.000004005247 -1637.31551044008 -0.000005014070 -1637.31551032860 0.000000111475 -1637.31551048042 -0.000000151819 -1637.31551048742 -0.000000006999 -1637.31551048888 -0.000000001459 -1637.31551048906 -0.000000000186 -1637.31551048906 0.000000000004 -1637.31551049 19 1.629896037098e+03 -1.043091325398e+04 3.861355857155e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=2433076609. IVT= 441106 IEndB= 441106 NGot= 2818572288 MDV= 411443052 LenX= 411443052 LenY= 411304227 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= 69378 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 2818571412 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=2432650722. 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= 69378 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 3.01D-14 1.00D-09 XBig12= 7.41D+02 1.52D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 3.01D-14 1.00D-09 XBig12= 4.17D+02 4.03D+00. 150 vectors produced by pass 2 Test12= 3.01D-14 1.00D-09 XBig12= 1.66D+00 1.27D-01. 150 vectors produced by pass 3 Test12= 3.01D-14 1.00D-09 XBig12= 1.63D-03 4.74D-03. 137 vectors produced by pass 4 Test12= 3.01D-14 1.00D-09 XBig12= 5.97D-07 6.44D-05. 32 vectors produced by pass 5 Test12= 3.01D-14 1.00D-09 XBig12= 6.92D-11 9.72D-07. 3 vectors produced by pass 6 Test12= 3.01D-14 1.00D-09 XBig12= 2.26D-14 1.70D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 772 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 326.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 395.380 0.024 349.223 -0.069 22.420 233.702 613.783 0.035 701.805 -0.142 78.922 468.608 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8908.600S Sat Sep 2 21:50:07 2017 -18.83677 -18.83449 -18.83448 -18.82868 -18.80836 -18.78498 -18.78497 -18.78400 -18.76817 -10.05766 -10.05653 -10.05652 -10.03598 -10.01125 -9.99665 -9.99664 -9.99655 -9.99655 -9.96043 -9.95584 -9.95285 -9.94774 -9.94600 -9.94483 -9.94395 -9.94395 -9.93311 -9.93310 -9.92973 -9.92972 -9.92407 -9.92405 -9.92305 -9.92304 -1.03450 -1.03297 -1.03293 -1.02446 -1.00575 -0.96434 -0.96431 -0.95409 -0.94298 -0.82787 -0.81498 -0.80934 -0.76389 -0.74275 -0.73076 -0.72312 -0.72093 -0.70529 -0.69209 -0.68795 -0.65035 -0.64036 -0.62294 -0.60587 -0.59025 -0.58542 -0.57838 -0.56474 -0.55002 -0.53670 -0.50228 -0.49854 -0.49169 -0.48800 -0.47422 -0.46651 -0.45527 -0.45077 -0.44965 -0.44017 -0.43977 -0.43590 -0.43337 -0.42832 -0.42095 -0.41963 -0.41803 -0.41335 -0.41330 -0.40925 -0.40667 -0.39940 -0.39780 -0.38754 -0.38213 -0.37826 -0.37701 -0.37409 -0.37174 -0.36739 -0.36618 -0.35512 -0.35417 -0.34733 -0.34243 -0.34140 -0.33490 -0.32980 -0.32561 -0.32482 -0.31393 -0.31038 -0.29635 -0.29453 -0.27023 -0.26759 -0.26215 -0.25596 -0.25289 -0.24811 -0.24685 -0.24381 -0.23225 -0.22930 -0.21523 -0.12570 -0.08843 -0.08032 -0.07660 -0.06179 -0.06072 -0.05838 -0.04257 -0.03901 0.01164 0.02353 0.02965 0.03384 0.04515 0.05967 0.07810 0.08125 0.08295 0.08800 0.09230 0.10156 0.10167 0.10821 0.11684 0.11770 0.11828 0.12265 0.12287 0.12680 0.13325 0.13610 0.13920 0.13927 0.14289 0.15512 0.15556 0.16061 0.16071 0.16333 0.16752 0.18001 0.18078 0.18403 0.18959 0.19445 0.20069 0.20426 0.20823 0.21153 0.22364 0.22844 0.22932 0.23200 0.23267 0.23488 0.24347 0.24394 0.24623 0.25091 0.25474 0.25611 0.25634 0.26522 0.26636 0.26670 0.26965 0.28096 0.28289 0.28484 0.29114 0.29541 0.30079 0.30203 0.31101 0.31231 0.31720 0.32972 0.33246 0.33289 0.33592 0.33936 0.34133 0.34711 0.34753 0.35791 0.35853 0.36047 0.36905 0.36909 0.37217 0.37592 0.37968 0.38373 0.38486 0.39157 0.40090 0.40266 0.41188 0.41669 0.42349 0.43071 0.43084 0.43383 0.43625 0.43905 0.44864 0.46332 0.46458 0.47284 0.48227 0.48639 0.48902 0.49032 0.50228 0.50544 0.50721 0.52041 0.52627 0.53857 0.54687 0.55587 0.56006 0.56823 0.56889 0.57385 0.57908 0.58971 0.59321 0.59892 0.60628 0.60939 0.61347 0.62644 0.64754 0.64776 0.65364 0.65615 0.67110 0.67621 0.68055 0.68803 0.68848 0.69815 0.70876 0.71002 0.72162 0.74323 0.77429 0.78384 0.78597 0.78603 0.79291 0.79433 0.79526 0.79548 0.81830 0.81885 0.84170 0.84261 0.84782 0.85923 0.86261 0.87349 0.89218 0.89349 0.89934 0.90165 0.90449 0.91730 0.93366 0.93702 0.94175 0.95411 0.95483 0.96928 0.97421 0.99474 1.00014 1.00773 1.01187 1.01714 1.03258 1.03807 1.03924 1.05468 1.06186 1.07871 1.07972 1.08736 1.09814 1.10697 1.12048 1.15295 1.15842 1.16944 1.18514 1.19674 1.20169 1.23758 1.25650 1.26990 1.29813 1.31799 1.35926 1.36579 1.38719 1.42222 1.44840 1.46900 1.48521 1.57222 1.63851 1.64107 1.67791 1.68987 1.70000 1.71302 1.78790 1.80631 22.22760 22.34301 22.35419 22.35538 22.37460 22.44683 22.48414 22.50756 22.52838 22.55511 22.55803 22.56925 22.58738 22.59503 22.59528 22.63063 22.66441 22.66891 22.70410 22.70839 22.71406 22.75211 22.77269 22.77501 22.78454 41.44393 41.48839 41.49216 41.50130 41.50536 41.52405 41.52581 41.54241 41.56795 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 O O O O O O O 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 H H H H H H H H H H H H H H H H -0.217188 -0.265890 -0.200846 -0.278495 -0.278496 -0.437490 -0.235078 -0.217517 -0.217577 -0.089037 0.326503 0.352105 0.352143 0.094187 0.157210 0.157159 0.102606 -0.486293 -0.336648 -0.336678 -0.370151 -0.568736 -0.568792 0.285125 -0.361364 -0.361238 -0.359891 0.389097 0.389011 0.089724 0.262993 0.263052 -0.747915 -0.747949 0.299508 0.248348 0.248351 0.277799 0.290247 0.290255 0.306145 0.306238 0.281850 0.393392 0.256240 0.249351 0.254506 0.254442 0.249335 0.256348 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 31 32 33 34 O O O O O O O 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 -0.217188 -0.265890 -0.200846 -0.278495 -0.278496 -0.044098 -0.235078 -0.217517 -0.217577 -0.089037 0.326503 0.352105 0.352143 0.094187 0.157210 0.157159 0.102606 -0.186785 -0.088301 -0.088327 -0.092352 -0.278489 -0.278537 0.285125 -0.055219 -0.055000 -0.078041 0.389097 0.389011 0.089724 0.262993 0.263052 0.012182 0.012176 0.00000 3.47164069e-04 -1.55828295e+00 -2.21028381e+00 3.95380316e+02 2.35670945e-02 3.49223021e+02 -6.92395790e-02 2.24195392e+01 2.33702068e+02 -0.0005 -0.0005 0.0004 0.6885 3.2528 3.7094 18.6184 22.7247 25.6571 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.5999 22.7197 25.6569 31.0137 37.2443 42.4340 55.0777 62.4423 68.1020 70.9644 79.7404 88.5703 93.6370 120.0475 130.2174 134.0841 178.0693 188.0888 198.7931 202.2304 206.9062 242.8129 248.6292 263.8463 267.4699 277.8959 284.7669 338.8334 340.9834 373.5988 378.2821 385.8413 423.6779 433.4777 453.0198 455.3234 470.6147 476.3992 499.9983 546.0845 552.3066 552.6194 554.8093 559.0527 567.6946 584.1353 599.9472 607.4913 618.1476 623.4993 642.2926 643.7685 659.8144 666.9961 693.5867 703.2716 721.9730 725.0050 728.8220 733.9048 747.3892 778.4828 784.8423 786.4532 832.8203 841.2922 843.4463 860.8165 885.3582 886.0288 887.4300 910.5954 940.5597 951.5325 954.7055 977.4912 978.1960 978.2775 995.2803 996.0770 1009.7055 1013.4738 1021.2788 1040.9384 1041.0739 1081.0284 1103.6393 1106.7883 1132.6521 1145.1161 1158.5890 1166.5799 1169.0859 1180.2838 1201.1610 1217.9013 1221.8833 1251.4743 1251.9006 1267.5284 1269.5875 1284.4208 1328.0616 1383.1961 1385.6998 1386.2358 1391.8548 1401.2391 1416.8635 1422.7048 1437.5729 1451.6534 1451.8992 1452.9204 1453.3934 1472.5093 1480.7568 1485.6173 1564.3260 1590.2126 1599.5543 1618.8955 1621.1593 1639.9063 1644.9713 1667.1348 1667.8405 1684.6909 3009.8580 3009.9209 3097.7708 3097.9985 3146.4331 3146.5058 3146.6532 3146.8796 3156.7398 3173.2805 3176.0665 3187.1308 3187.4908 3219.2280 3219.3173 3533.7121 8.0670 9.1643 5.8138 5.8348 7.2141 4.2834 3.8505 8.6284 3.1562 1.5954 1.3303 2.6799 6.0742 4.4402 7.1740 5.2966 7.8071 5.2038 7.5968 6.3180 8.5449 7.7376 5.8920 6.4974 10.0452 7.5444 8.1815 4.0511 6.4526 5.2185 7.1839 5.1247 3.1582 5.5501 5.1752 4.3293 3.4878 4.6365 4.5351 5.0895 3.1299 3.1202 3.0456 7.2245 8.0936 6.4108 7.9149 1.6907 4.7268 5.9160 5.9471 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