Gaussian 09 GINC-KIMIK2020 CBGUSER 000144766 EM64L-G09RevD.01 22-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 340.2469999999998 0 1 AuxInfo=1/0/N:11,27,9,17,7,6,8,10,22,23,25,26,20,21,15,16,14,24,19,13,18,12,5,4,3,2,1/E:(9,10)(11,12)(13,14)(15,16)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,24.2,25.1,26.1/rA:53OO1O1N2N2CCCCCCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s6;s7;s8;s9;s1s2s10;s1;;s13;s13;;s3s14s17;s4;s15s19;s16s19;s14;s14;s5;s22s24;s23s24;s17;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s15;s16;s17;s17;s20;s21;s22;s23;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31258.inp" -scrdir="/scratch/" chk=000144766.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 000144766 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 14 14 14 15 15 16 16 17 17 17 17 19 19 20 21 22 22 23 23 24 24 25 26 27 27 27 12 13 12 18 5 19 24 7 8 28 29 9 30 31 10 32 33 11 34 35 12 36 37 38 39 40 15 16 18 22 23 20 41 21 42 18 27 43 44 20 21 45 46 25 47 26 48 25 26 49 50 51 52 53 1.3933 1.3968 1.2237 1.2481 1.2536 1.3982 1.4053 1.53 1.532 1.0967 1.0966 1.5285 1.0968 1.0968 1.5284 1.0972 1.0968 1.5203 1.0962 1.0962 1.5139 1.0963 1.096 1.0946 1.0945 1.0947 1.3949 1.3949 1.4542 1.3948 1.3949 1.3948 1.0866 1.3948 1.0866 1.5392 1.5207 1.0954 1.0956 1.3949 1.395 1.0871 1.0869 1.3948 1.0863 1.3947 1.087 1.3949 1.3949 1.087 1.0869 1.0948 1.0949 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 12 5 4 7 7 7 8 8 28 6 6 6 9 9 30 6 6 6 10 10 32 7 7 7 11 11 34 8 8 8 12 12 36 9 9 9 38 38 39 1 1 2 1 1 15 18 18 22 13 13 20 13 13 21 18 18 18 27 27 43 3 3 14 4 4 20 15 15 19 16 16 19 14 14 25 14 14 26 5 5 25 22 22 24 23 23 24 17 17 17 51 51 52 1 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 13 19 24 8 28 29 28 29 29 9 30 31 30 31 31 10 32 33 32 33 33 11 34 35 34 35 35 12 36 37 36 37 37 38 39 40 39 40 40 2 10 10 15 16 16 22 23 23 20 41 41 21 42 42 27 43 44 43 44 44 14 17 17 20 21 21 19 45 45 19 46 46 25 47 47 26 48 48 25 26 26 24 49 49 24 50 50 51 52 53 52 53 53 112.8659 109.9929 110.0149 111.2434 109.7159 109.6119 109.5548 109.4142 107.212 111.3182 109.6598 109.5004 109.4975 109.6385 107.1325 112.4287 109.8603 108.7552 109.1055 110.178 106.3304 111.4919 109.8668 109.862 109.0812 109.2158 107.2211 113.0613 109.729 111.0692 107.8233 107.8219 107.1059 111.0095 110.2587 110.9912 108.0773 108.3152 108.0828 126.5308 108.1467 125.3044 120.016 119.9819 120.002 120.0088 119.9953 119.9959 119.9957 120.2999 119.7039 119.9999 120.319 119.6811 113.5558 107.9192 109.036 109.7557 107.906 108.5677 120.7979 119.2531 119.9491 119.9987 120.0077 119.9935 120.0061 117.5581 122.4222 120.0027 119.4997 120.4977 120.0032 121.6262 118.3643 120.0048 121.058 118.9367 120.0168 119.9833 120.0 119.9979 119.4853 120.5164 119.9983 119.481 120.5207 110.9973 110.8403 110.4626 107.7828 108.1832 108.4709 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 12 12 19 5 5 4 4 8 8 8 28 28 28 29 29 29 7 7 7 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 6 6 6 32 32 32 33 33 33 7 7 7 34 34 34 35 35 35 8 8 36 36 37 37 1 1 16 16 1 1 15 15 22 22 23 23 18 18 23 23 18 18 22 22 13 13 41 41 13 13 42 42 27 27 43 43 44 44 18 18 18 43 43 43 44 44 44 4 4 21 21 4 4 20 20 14 14 47 47 14 14 48 48 5 5 26 26 5 5 25 25 1 1 1 1 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 12 12 13 13 5 19 19 24 24 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 22 22 22 22 23 23 23 23 20 20 20 20 21 21 21 21 18 18 18 18 18 18 27 27 27 27 27 27 27 27 27 20 20 20 20 21 21 21 21 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 26 2 10 15 16 24 20 21 25 26 9 30 31 9 30 31 9 30 31 10 32 33 10 32 33 10 32 33 11 34 35 11 34 35 11 34 35 12 36 37 12 36 37 12 36 37 38 39 40 38 39 40 38 39 40 1 2 1 2 1 2 20 41 20 41 21 42 21 42 3 17 3 17 25 47 25 47 26 48 26 48 19 45 19 45 19 46 19 46 3 14 3 14 3 14 51 52 53 51 52 53 51 52 53 15 45 15 45 16 46 16 46 24 49 24 49 24 50 24 50 22 49 22 49 23 50 23 50 1.4927 -179.9959 89.9975 -90.0112 179.9967 29.9976 -150.0436 89.9977 -90.0089 -178.8289 -57.5048 59.7771 59.7861 -178.8897 -61.6079 -57.6905 63.6337 -179.0845 178.8387 57.1315 -58.8685 -59.6823 178.6105 62.6105 57.5845 -64.1227 179.8773 -178.6547 -57.6007 60.1248 59.9264 -179.0196 -61.2941 -57.3413 63.7127 -178.5618 177.1408 -62.4553 55.7757 -60.7233 59.6806 177.9116 55.6564 176.0603 -65.7087 60.3207 -179.9392 -60.2039 -61.1905 58.5496 178.2849 -178.0833 -58.3431 61.3922 -56.2548 122.2795 -177.7394 0.7948 66.926 -114.5397 179.9836 -0.2672 -0.0077 179.7416 -179.9874 -0.0295 0.0038 179.9617 150.0464 -29.9971 -29.9499 150.0065 -179.9852 -0.9146 0.0112 179.0818 179.9849 -0.2732 -0.0115 179.7305 0.0076 178.7015 -179.7432 -1.0492 0.0002 -179.9947 -179.9581 0.0471 29.2314 -150.7257 -92.6735 87.3694 149.5782 -30.379 -62.4162 57.3285 177.5853 58.4619 178.2066 -61.5366 176.6004 -63.6549 56.6019 179.9552 1.3269 -0.0036 -178.6319 -179.959 0.0358 -0.0003 179.9946 -0.0058 179.7589 -179.1065 0.6583 0.0064 179.9943 -179.741 0.2468 179.9941 0.2318 0.0007 -179.7615 -179.9944 0.0179 -0.001 -179.9888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 284 318 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 53 53 53 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 117048 LenC2= 14517 LenP2D= 44453. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 5.46D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 284 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00184 0.00267 0.00351 0.00381 0.00393 0.00411 0.00446 0.00493 0.00503 0.00638 0.00755 0.01175 0.01906 0.01969 0.02048 0.02089 0.02124 0.02131 0.02146 0.02151 0.02156 0.02158 0.02158 0.02165 0.02169 0.02177 0.02193 0.02274 0.02330 0.02549 0.02959 0.03175 0.03490 0.03536 0.03568 0.03652 0.03813 0.04050 0.04507 0.04811 0.04835 0.04876 0.04909 0.05236 0.05513 0.05550 0.05613 0.05620 0.05661 0.06759 0.08213 0.08341 0.08423 0.08461 0.09218 0.09465 0.12044 0.12217 0.12239 0.12309 0.12471 0.12763 0.14007 0.15801 0.15830 0.15970 0.15986 0.15999 0.16001 0.16001 0.16004 0.16008 0.16012 0.16022 0.16066 0.16075 0.21688 0.21786 0.21903 0.21945 0.21985 0.22070 0.22209 0.22253 0.22949 0.22996 0.23452 0.24003 0.24096 0.24607 0.24694 0.24949 0.25208 0.25296 0.25752 0.26558 0.28512 0.29262 0.29414 0.29585 0.29616 0.30075 0.30470 0.30951 0.32109 0.33705 0.33826 0.33997 0.34035 0.34039 0.34046 0.34063 0.34089 0.34100 0.34109 0.34125 0.34147 0.34237 0.34268 0.34281 0.34282 0.34302 0.34335 0.34947 0.35105 0.35160 0.35171 0.35174 0.35193 0.35214 0.35283 0.35901 0.37541 0.39697 0.42169 0.42388 0.42661 0.43150 0.43744 0.45452 0.46020 0.46333 0.46395 0.46508 0.46522 0.46807 0.46909 0.47648 0.52859 0.60785 0.80972 0.83689 0.92524 RFO step: Lambda=-2.01320690D-08. 1 2 3 0.00181619 0.00000118 0.00000000 0.00000070 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 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 2.69012 2.68568 2.35513 2.39356 2.47791 2.69770 2.70613 2.92002 2.91963 2.09753 2.09716 2.92211 2.09742 2.09760 2.94101 2.09360 2.09145 2.91742 2.09607 2.09602 2.86089 2.08519 2.08829 2.09073 2.08891 2.09071 2.68391 2.67775 2.84533 2.69436 2.68724 2.64537 2.06761 2.66330 2.05906 2.89589 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2.07301 2.18181 2.01551 2.08586 2.08844 2.11965 2.07509 2.11861 2.10227 2.06231 2.11003 2.09553 2.07762 2.10348 2.06021 2.11950 2.18259 2.01058 2.09000 2.08905 2.12301 2.07112 2.09784 2.12216 2.06318 1.93646 1.93597 1.92916 1.86749 1.89668 1.89633 -0.04006 3.07246 3.13740 -0.01002 3.13453 -0.00551 3.13934 -0.01345 3.13222 3.13825 -1.01534 1.00974 1.01202 -3.14156 -1.11648 -1.01583 1.11377 3.13885 -3.13096 1.03237 -1.01489 -1.00537 -3.12522 1.11071 1.02487 -1.09499 3.14094 -3.13702 -1.00637 1.01528 1.01461 -3.13792 -1.11628 -1.00672 1.12393 -3.13761 -3.12395 -1.03724 1.04721 -1.00182 1.08490 -3.11384 1.03588 3.12259 -1.07615 1.04729 -3.13834 -1.04083 -1.07974 1.01781 3.11532 -3.10857 -1.01102 1.08649 -1.30584 1.80565 2.86655 -0.30514 0.80391 -2.36778 3.13185 -0.00759 -0.00422 3.13952 -3.13003 0.01233 0.00528 -3.13554 3.13693 -0.00576 -0.00663 3.13385 3.13898 -0.00185 -0.00063 -3.14146 -3.13815 0.00209 0.00155 -3.14141 -0.00027 -3.13959 3.13910 -0.00022 -0.00195 3.13883 3.13887 -0.00354 0.00925 -3.13123 -2.13667 1.00604 2.15564 -0.98484 -1.03397 1.03924 -3.13934 1.09126 -3.11871 -1.01411 3.12307 -1.08691 1.01770 -3.13470 0.00467 0.00352 -3.14029 3.13613 -0.00467 -0.00241 3.13998 -0.00074 -3.14073 3.14010 0.00011 -0.00108 3.13991 -3.14127 -0.00027 -3.13612 0.00392 0.00122 3.14126 3.13743 -0.00359 -0.00031 -3.14133 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000006 0.007677 0.001816 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.491252e-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 3 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 14 14 14 15 15 16 16 17 17 17 17 19 19 20 21 22 22 23 23 24 24 25 26 27 27 27 12 13 12 18 5 19 24 7 8 28 29 9 30 31 10 32 33 11 34 35 12 36 37 38 39 40 15 16 18 22 23 20 41 21 42 18 27 43 44 20 21 45 46 25 47 26 48 25 26 49 50 51 52 53 1.4235 1.4212 1.2463 1.2666 1.3113 1.4276 1.432 1.5452 1.545 1.11 1.1098 1.5463 1.1099 1.11 1.5563 1.1079 1.1068 1.5438 1.1092 1.1092 1.5139 1.1034 1.1051 1.1064 1.1054 1.1064 1.4203 1.417 1.5057 1.4258 1.422 1.3999 1.0941 1.4094 1.0896 1.5324 1.5377 1.1097 1.1096 1.4269 1.419 1.0936 1.0947 1.4036 1.095 1.4043 1.0947 1.4248 1.4216 1.0939 1.0947 1.1032 1.1033 1.1046 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 12 5 4 7 7 7 8 8 28 6 6 6 9 9 30 6 6 6 10 10 32 7 7 7 11 11 34 8 8 8 12 12 36 9 9 9 38 38 39 1 1 2 1 1 15 18 18 22 13 13 20 13 13 21 18 18 18 27 27 43 3 3 14 4 4 20 15 15 19 16 16 19 14 14 25 14 14 26 5 5 25 22 22 24 23 23 24 17 17 17 51 51 52 1 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 13 19 24 8 28 29 28 29 29 9 30 31 30 31 31 10 32 33 32 33 33 11 34 35 34 35 35 12 36 37 36 37 37 38 39 40 39 40 40 2 10 10 15 16 16 22 23 23 20 41 41 21 42 42 27 43 44 43 44 44 14 17 17 20 21 21 19 45 45 19 46 46 25 47 47 26 48 48 25 26 26 24 49 49 24 50 50 51 52 53 52 53 53 125.5563 114.5124 114.3495 112.6096 109.3319 109.3404 109.395 109.519 106.4563 113.1941 109.399 109.357 109.1977 109.1742 106.2851 112.0335 109.5273 109.7414 109.3012 109.0147 107.0949 112.8423 109.1844 109.1948 109.553 109.5571 106.2967 111.7272 110.0379 109.1087 107.6804 109.3321 108.9048 111.0064 111.4742 111.0011 107.789 107.6107 107.79 124.2197 108.7602 126.9966 112.8625 125.9027 121.2339 122.6845 118.3712 118.9443 120.0543 118.4509 121.4947 118.1548 120.7646 121.0806 113.2423 108.3563 108.4072 110.4899 110.4884 105.5344 120.2749 120.9504 118.7747 125.0091 115.4784 119.5123 119.6584 121.4483 118.8932 121.3856 120.4538 118.1606 120.8961 120.0653 119.0386 120.5201 118.0404 121.4395 125.0537 115.1977 119.7481 119.6938 121.6398 118.6663 120.1976 121.5912 118.2112 110.9508 110.9229 110.5333 106.9989 108.6725 108.6515 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 13 12 12 19 5 5 4 4 8 8 8 28 28 28 29 29 29 7 7 7 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 6 6 6 32 32 32 33 33 33 7 7 7 34 34 34 35 35 35 8 8 36 36 37 37 1 1 16 16 1 1 15 15 22 22 23 23 18 18 23 23 18 18 22 22 13 13 41 41 13 13 42 42 27 27 43 43 44 44 18 18 18 43 43 43 44 44 44 4 4 21 21 4 4 20 20 14 14 47 47 14 14 48 48 5 5 26 26 5 5 25 1 1 1 1 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 12 12 13 13 5 19 19 24 24 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 22 22 22 22 23 23 23 23 20 20 20 20 21 21 21 21 18 18 18 18 18 18 27 27 27 27 27 27 27 27 27 20 20 20 20 21 21 21 21 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 2 10 15 16 24 20 21 25 26 9 30 31 9 30 31 9 30 31 10 32 33 10 32 33 10 32 33 11 34 35 11 34 35 11 34 35 12 36 37 12 36 37 12 36 37 38 39 40 38 39 40 38 39 40 1 2 1 2 1 2 20 41 20 41 21 42 21 42 3 17 3 17 25 47 25 47 26 48 26 48 19 45 19 45 19 46 19 46 3 14 3 14 3 14 51 52 53 51 52 53 51 52 53 15 45 15 45 16 46 16 46 24 49 24 49 24 50 24 50 22 49 22 49 23 50 23 -2.2982 176.043 179.6073 -0.7513 179.6091 -0.3138 179.8681 -0.7512 179.4805 179.8103 -58.1735 57.8549 57.9858 -179.9981 -63.9696 -58.2009 63.8152 179.8437 -179.3951 59.1473 -58.1524 -57.6063 -179.0639 63.6364 58.7172 -62.7404 179.96 -179.7437 -57.6658 58.1658 58.1277 -179.7944 -63.9628 -57.686 64.3918 -179.7765 -178.9798 -59.4195 60.0092 -57.3923 62.168 -178.4032 59.3595 178.9198 -61.6514 59.999 -179.82 -59.6413 -61.8712 58.3097 178.4884 -178.1144 -57.9335 62.2452 -74.7962 103.4864 164.2626 -17.4548 46.0848 -135.6326 179.4222 -0.455 -0.2382 179.8847 -179.3155 0.7394 0.2981 -179.647 179.7446 -0.3157 -0.3649 179.5748 179.8519 -0.1082 -0.038 -179.9981 -179.8039 0.1188 0.0908 -179.9865 -0.0168 -179.8859 179.8565 -0.0126 -0.109 179.846 179.8358 -0.2091 0.5367 -179.4025 -122.4119 57.6489 123.5205 -56.4188 -59.2436 59.5419 -179.8732 62.5174 -178.6971 -58.1123 178.9305 -62.284 58.3009 -179.6102 0.2623 0.2012 -179.9264 179.6908 -0.2652 -0.138 179.906 -0.0422 -179.9519 179.9183 0.0086 -0.0628 179.9039 -179.9828 -0.0162 -179.6876 0.2248 0.0708 179.9833 179.7628 -0.2049 -0.0187 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.2469999999998 AuxInfo=1/0/N:11,27,9,17,7,6,8,10,22,23,25,26,20,21,15,16,14,24,19,13,18,12,5,4,3,2,1/E:(9,10)(11,12)(13,14)(15,16)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,24.2,25.1,26.1/rA:53OO1O1N2N2CCCCCCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s6;s7;s8;s9;s1s2s10;s1;;s13;s13;;s3s14s17;s4;s15s19;s16s19;s14;s14;s5;s22s24;s23s24;s17;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s15;s16;s17;s17;s20;s21;s22;s23;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8251784 0.0363813 0.0356976 -10.03962 -9.98245 -9.97950 -9.94754 -9.94628 -9.92765 -9.92598 -9.92502 -9.92358 -9.92013 -9.91792 -9.91677 -9.91642 -9.91615 -9.91198 -9.89962 -9.89906 -9.89135 -9.88700 -9.88625 -9.87858 -9.87645 -1.04735 -1.00811 -0.96865 -0.95412 -0.82432 -0.80378 -0.76108 -0.74717 -0.72140 -0.71138 -0.70730 -0.69799 -0.69410 -0.67005 -0.64738 -0.60842 -0.59291 -0.58380 -0.57701 -0.56566 -0.54737 -0.53572 -0.53054 -0.52139 -0.50521 -0.48952 -0.46318 -0.45008 -0.44676 -0.44506 -0.43544 -0.43134 -0.41759 -0.41687 -0.41506 -0.41184 -0.40545 -0.40199 -0.39781 -0.39158 -0.38849 -0.38164 -0.37936 -0.36592 -0.36190 -0.36043 -0.35257 -0.35081 -0.34537 -0.34237 -0.33417 -0.32881 -0.32670 -0.31966 -0.31715 -0.31360 -0.31116 -0.30530 -0.29656 -0.29236 -0.29137 -0.28238 -0.28026 -0.27786 -0.25199 -0.24435 -0.24426 -0.23766 -0.23391 -0.20057 -0.19529 -0.11968 -0.08593 -0.05705 -0.05170 -0.04995 -0.03051 -0.00688 0.06366 0.07291 0.08115 0.08548 0.08860 0.09140 0.09515 0.10111 0.10589 0.11424 0.11753 0.12630 0.13087 0.13523 0.13649 0.14082 0.14511 0.14886 0.14914 0.15178 0.15570 0.15826 0.16550 0.16845 0.17233 0.17409 0.17657 0.17887 0.18019 0.18346 0.18768 0.19370 0.19637 0.19737 0.20055 0.20528 0.20602 0.20875 0.21082 0.22645 0.22841 0.23511 0.24059 0.24351 0.24939 0.25192 0.25769 0.26340 0.26920 0.27155 0.27453 0.27672 0.28005 0.28268 0.28513 0.29363 0.29523 0.29719 0.29904 0.30169 0.30537 0.30921 0.31261 0.32307 0.32600 0.33121 0.33244 0.33891 0.34248 0.34541 0.34942 0.35286 0.35316 0.35636 0.35848 0.36342 0.37275 0.37378 0.37479 0.38050 0.38683 0.39045 0.40120 0.40443 0.40944 0.41400 0.41703 0.41981 0.42802 0.43268 0.44201 0.44431 0.44775 0.45060 0.45851 0.46305 0.46473 0.48293 0.49056 0.49283 0.49824 0.50377 0.50867 0.51018 0.51204 0.53037 0.53790 0.54725 0.55742 0.56724 0.57887 0.59181 0.60364 0.61723 0.61969 0.63096 0.63657 0.64217 0.65088 0.65399 0.66107 0.67066 0.69184 0.70940 0.71350 0.72942 0.73061 0.73716 0.74656 0.76058 0.77479 0.78820 0.80533 0.82868 0.84139 0.84759 0.87216 0.88886 0.88990 0.90430 0.90962 0.91799 0.92923 0.93704 0.94045 0.94694 0.95664 0.96865 0.97276 0.98842 0.99231 0.99527 1.00000 1.00610 1.01846 1.03372 1.03999 1.04301 1.05262 1.07510 1.08388 1.09171 1.09399 1.10665 1.11302 1.12162 1.12399 1.16203 1.17059 1.17677 1.18708 1.18807 1.19020 1.20845 1.22124 1.25772 1.27230 1.29794 1.32744 1.33340 1.36481 1.38802 1.42449 1.45177 1.47831 1.48043 1.49953 1.66108 1.66407 1.77168 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-0.02522 -0.12857 0.16539 -1.00115 -0.34493 -0.02109 -0.15611 -0.29612 -0.16637 0.69163 0.01553 0.12731 -0.16551 0.05154 0.14467 0.05669 0.14043 0.13812 0.06899 -0.00143 -0.14762 0.02860 0.05342 0.00402 -0.46675 0.10139 0.82536 -0.77482 -2.23423 0.07250 -0.08500 -0.00732 0.25564 -0.64701 0.59301 -0.08567 -0.06866 0.14753 0.10660 -0.66868 -0.00268 -0.02197 -0.02893 0.05635 0.04510 -0.00852 -0.12236 0.02026 -0.01184 -0.05149 0.10585 0.23914 -0.01710 -0.00676 -0.03336 -0.06231 0.00058 -0.00354 -0.00035 0.00046 0.00200 0.03406 -0.04776 0.00226 0.05695 -0.00157 -0.00135 -0.00076 0.11006 -0.01145 -0.03304 -0.06099 0.01496 -0.00319 -0.00276 -0.01818 -0.00675 0.00298 0.00036 0.00021 0.02761 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 -4.4908 -1.0420 0.2925 4.6194 -163.9464 -159.8567 -160.6506 -22.0357 13.7466 8.9462 -2.4618 1.6279 0.8340 -22.0357 13.7466 8.9462 -328.7477 0.9497 -9.2753 55.8436 -199.7728 90.0645 7.9316 -3.1131 -17.9651 -5.3957 -38538.0637 -1358.5473 -646.6583 -1170.0470 832.1150 168.3935 3.6108 -55.1922 10.1327 -6567.6790 -6315.9343 -330.4705 122.4403 33.6814 52.4237 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.2469999999998 AuxInfo=1/0/N:11,27,9,17,7,6,8,10,22,23,25,26,20,21,15,16,14,24,19,13,18,12,5,4,3,2,1/E:(9,10)(11,12)(13,14)(15,16)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,24.2,25.1,26.1/rA:53OO1O1N2N2CCCCCCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s6;s7;s8;s9;s1s2s10;s1;;s13;s13;;s3s14s17;s4;s15s19;s16s19;s14;s14;s5;s22s24;s23s24;s17;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s15;s16;s17;s17;s20;s21;s22;s23;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5717140 0.0352052 0.0339557 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= 279 279 279 279 279 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 117048 LenC2= 14231 LenP2D= 43411. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 5.75D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 275 275 275 275 276 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1186.89770106714 -1186.27505214237 0.622648924772 -1185.06676580018 1.208286342192 -1187.30420284011 -2.237437039931 -1187.41890100616 -0.114698166049 -1187.47046909744 -0.051568091283 -1187.48234733559 -0.011878238152 -1187.48436197131 -0.002014635714 -1187.48454670364 -0.000184732339 -1187.48457037502 -0.000023671375 -1187.48460101784 -0.000030642822 -1187.48458029714 0.000020720704 -1187.48461204160 -0.000031744466 -1187.48461233331 -0.000000291710 -1187.48461374266 -0.000001409342 -1187.48461384227 -0.000000099611 -1187.48461384782 -0.000000005553 -1187.48461384823 -0.000000000410 -1187.48461384834 -0.000000000112 -1187.48461384838 -0.000000000034 -1187.48461385 20 1.183379825206e+03 -6.971688977390e+03 2.498120566893e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333572 IEndB= 333572 NGot= 939524096 MDV= 939311171 LenX= 939311171 LenY= 939207046 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. -1.76683034e+00 -4.09973208e-01 1.15092720e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001631368 0.004098596 -0.004408279 0.023793493 -0.015603131 0.015161197 0.013822311 0.023838066 -0.010051683 -0.023727355 0.011431595 0.044295659 0.030687280 -0.001127770 -0.038928699 0.006862041 0.003023758 0.005862700 -0.003502641 -0.008532654 -0.004572345 -0.001656248 0.003198462 -0.004240345 0.001828336 0.004578093 0.001987346 0.003121055 -0.006206733 0.002323447 -0.006397794 0.001741490 -0.000497087 -0.048135644 -0.000008324 -0.006919541 0.018893410 0.009452786 -0.001380617 0.002423862 -0.005144224 0.003766280 -0.000352229 -0.005205268 -0.008737432 -0.006302398 0.007573094 0.007201861 -0.010814369 0.003631810 0.002490988 0.021530975 -0.011299653 0.010628598 -0.016454680 -0.003987176 0.003529051 -0.014054951 -0.012506656 -0.015666411 -0.001185073 0.004268644 0.012441699 -0.007837895 -0.011684444 0.001355193 -0.007698414 0.012459972 -0.004669473 0.017952989 -0.002147871 -0.006603326 0.001962986 -0.014583080 -0.001639591 0.000873575 0.014164934 -0.002709824 0.006545335 0.003737149 -0.003354706 -0.001060343 -0.001497018 -0.007676546 -0.004637841 -0.006315273 0.002734985 0.001104430 0.001729852 0.007590039 0.003380261 0.006478517 -0.002968792 -0.000260113 0.000832274 0.007381037 0.003849511 0.003679876 -0.003214865 -0.000238265 -0.003012645 -0.007557527 -0.002553111 -0.007108695 0.002624347 -0.000591373 -0.004602003 0.002388081 -0.002285699 0.001268086 -0.007880373 0.002560433 0.006274065 -0.002770380 -0.007715436 0.002517801 -0.000617885 0.000345600 0.002333656 0.006982251 -0.003824067 -0.003217463 -0.003485505 -0.004820149 0.001922474 0.002638267 0.000786790 -0.008401057 -0.004142776 -0.006074543 -0.006516567 0.001509933 0.007075808 0.000755196 0.000226563 0.004277300 0.001937297 0.003529684 0.004615686 -0.003315013 0.002064289 0.005882566 0.002678758 0.000308973 -0.004338264 -0.004160530 -0.000469059 -0.004928801 0.003310475 -0.000724238 0.003546609 0.003083651 -0.002986062 -0.000561091 0.004890578 0.003660210 0.002654780 -0.004707757 0.004190689 0.048135644 0.009737663 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1187.53255744314 -1187.53262935271 -0.000071909571 -1187.53262965164 -0.000000298926 -1187.53262996343 -0.000000311792 -1187.53263022479 -0.000000261363 -1187.53263023125 -0.000000006457 -1187.53263023261 -0.000000001360 -1187.53263023286 -0.000000000252 -1187.53263023281 0.000000000052 -1187.53263023 9 1.181614071434e+03 -6.870974836702e+03 2.448987857424e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333572 IEndB= 333572 NGot= 939524096 MDV= 939311171 LenX= 939311171 LenY= 939207046 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.832214 -18.781741 -18.755115 -14.048402 -14.045671 -10.050101 -9.992520 -9.990036 -9.950578 -9.948095 -9.929865 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15.956095 15.954666 15.954538 15.953584 15.954073 15.954233 15.954277 15.954563 15.955570 15.954272 15.954002 15.954003 15.954288 15.958213 15.956207 15.958129 15.958410 15.958810 15.957316 15.957704 2.514820 2.807245 2.228415 2.476564 1.586496 1.565015 1.571390 1.574967 1.484454 1.479064 1.611264 1.624091 1.658268 1.546511 1.705665 1.635102 1.503472 1.532577 1.582527 1.569314 1.674064 1.404138 1.252847 1.335861 1.313216 1.570306 1.518537 1.427250 1.373635 1.166785 1.587362 1.470721 0.946695 1.593437 1.302312 1.349557 1.265797 1.230175 1.420970 1.309480 1.315897 1.164569 1.800656 1.118203 1.371582 1.598826 1.199882 1.220604 1.366464 1.643372 1.788668 1.300711 1.433434 1.509151 1.417982 1.579679 1.327297 1.509855 1.292123 1.483422 1.242908 1.221357 1.473863 1.056725 1.497575 1.145184 1.188160 2.415274 1.580155 2.330531 1.976185 1.779503 1.879128 2.174121 1.421189 1.432590 1.887725 1.887026 2.278459 0.997913 1.222593 1.184342 1.028737 1.060492 1.822349 1.312213 1.449114 1.725763 1.239893 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2.170081 2.038622 2.400213 2.203604 2.266903 2.426954 2.028642 2.302002 2.635309 2.353425 2.646144 2.968806 2.402765 2.837266 3.039419 2.920064 2.783781 2.809475 2.905217 2.893013 2.976515 2.898132 2.937513 2.973793 3.068180 2.925382 2.771734 2.473999 3.047230 3.052955 2.933179 2.987244 2.788747 3.033901 2.938465 2.792823 2.554809 2.461685 2.583084 2.750787 2.647716 2.696900 2.735960 2.769534 2.905980 2.601747 2.610513 2.665692 2.707156 2.578899 2.633961 2.635915 2.773617 2.703898 2.701759 2.745588 2.699999 2.800113 2.817470 2.950984 3.109781 3.103542 3.763067 2.913717 4.142634 4.984179 5.137871 5.358053 57.409777 57.413056 57.406050 57.414421 57.413227 57.411113 57.406908 57.408137 57.409436 57.412594 57.400631 57.394578 57.401851 57.386318 57.383065 57.377988 57.386200 57.372528 57.397948 57.399160 57.382801 57.381539 80.093454 80.040959 105.849134 105.840957 105.844690 1.181614071434D+03 PT17870.700S 2017-07-22T01:45:53.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13232 0.85928 0.94675 0.90740 1.05044 1.16295 1.24045 0.22219 0.32918 0.42496 1.13251 0.85914 0.97895 0.84049 1.26809 1.09303 1.02893 0.35861 0.30677 0.30870 1.13251 0.85918 0.97423 0.86555 1.26557 1.06546 1.04648 0.38135 0.28276 0.33880 1.15995 0.82991 0.91023 0.84142 0.98839 0.78351 1.09139 0.10019 0.24350 0.10742 1.15986 0.83005 0.90244 0.85112 0.99072 0.81768 1.07558 0.06055 0.27069 0.14100 1.17426 0.81421 0.72556 0.60470 0.86749 0.89192 0.91524 0.06789 0.12086 0.19095 1.17427 0.81421 0.72634 0.59862 0.87569 0.88287 0.91492 0.06564 0.12060 0.19027 1.17425 0.81423 0.72580 0.60882 0.87903 0.87508 0.92296 0.08281 0.10954 0.18898 1.17426 0.81426 0.72622 0.58847 0.87039 0.88759 0.91772 0.08908 0.10787 0.19263 1.17420 0.81411 0.72636 0.65220 0.84784 0.91817 0.93912 0.08597 0.14296 0.20906 1.17422 0.81433 0.72663 0.66963 0.91629 0.88723 0.91982 0.21322 0.15623 0.22363 1.17463 0.81383 0.80716 0.25729 0.92003 0.76926 0.75814 0.09315 0.10731 0.13025 1.17438 0.81392 0.77564 0.30424 0.76534 0.87316 0.92087 -0.08523 0.08555 -0.03105 1.17427 0.81384 0.75869 0.40296 0.92056 0.92979 0.80326 -0.10476 -0.28041 0.21545 1.17434 0.81403 0.75312 0.53281 0.92797 0.82555 0.88637 0.03664 0.19901 0.18487 1.17433 0.81405 0.75353 0.52570 0.93823 0.82778 0.87548 0.08416 0.19074 0.14528 1.17422 0.81418 0.72726 0.62207 0.90082 0.89858 0.89749 0.12177 0.16530 0.15417 1.17459 0.81375 0.79245 0.34943 0.92187 0.80912 0.74988 0.04879 0.11957 0.12875 1.17430 0.81392 0.77316 0.32540 0.86279 0.86183 0.90297 0.00841 0.12292 0.00367 1.17435 0.81401 0.75707 0.52983 0.94034 0.83022 0.86113 0.05662 0.19151 0.12035 1.17436 0.81403 0.75561 0.54211 0.92469 0.82248 0.88259 0.04856 0.20297 0.17038 1.17435 0.81397 0.75398 0.54762 0.92850 0.94394 0.75890 0.07651 0.12420 0.23049 1.17437 0.81396 0.75606 0.53985 0.92653 0.95576 0.74109 0.09408 0.16098 0.20834 1.17432 0.81380 0.77330 0.32465 0.86407 0.95473 0.79172 -0.06631 -0.20288 0.19540 1.17432 0.81401 0.75032 0.53733 0.92430 0.93434 0.78392 0.11221 0.15244 0.23212 1.17433 0.81402 0.75107 0.54734 0.93195 0.92634 0.78318 0.11383 0.12207 0.23783 1.17420 0.81434 0.72533 0.68196 0.88711 0.92161 0.91737 0.16963 0.18851 0.20872 0.51869 0.28155 0.51897 0.28167 0.51874 0.28435 0.51859 0.28472 0.51830 0.27233 0.51626 0.25363 0.51951 0.27881 0.51940 0.27795 0.51256 0.25176 0.51188 0.25525 0.51559 0.27202 0.51611 0.26470 0.51564 0.27212 0.51552 0.23327 0.51520 0.23213 0.51309 0.25488 0.51617 0.25674 0.51273 0.21814 0.51479 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0.21484 0.51147 0.23380 0.50873 0.25972 0.50878 0.26044 0.51076 0.27950 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 O O O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.286317 -0.206023 -0.220324 -0.105092 -0.111989 -0.352843 -0.354611 -0.385151 -0.355161 -0.496080 -0.693616 0.208132 0.383299 0.304946 -0.384472 -0.304855 -0.481717 0.126234 0.160021 -0.263097 -0.335004 -0.327180 -0.338384 0.163658 -0.311214 -0.352466 -0.684508 0.192096 0.194979 0.192393 0.190965 0.215514 0.221851 0.195790 0.196500 0.231460 0.236104 0.210551 0.217524 0.210950 0.259061 0.307018 0.232933 0.232623 0.281219 0.254792 0.245747 0.281040 0.275904 0.254731 0.231548 0.230779 0.209741 0.00000 -1.63743386e+00 -2.08006753e-01 2.43168460e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.1619 -0.5287 0.6181 4.2407 -152.5244 -167.4834 -157.1941 -21.2578 21.7566 -1.1088 6.5429 -8.4161 1.8732 -21.2578 21.7566 -1.1088 -289.0112 53.2251 -23.4543 35.3842 -130.2087 104.9423 47.8251 18.5646 -15.8704 -13.9754 -38537.9124 -2097.2871 -713.3041 -1518.9098 1079.1417 -287.9035 129.2769 -226.0439 99.5281 -7101.9317 -6425.3921 -447.6238 170.4642 11.5670 -74.9605 0 -1187.5326302 6.696E-9 4.681E-6 4.8644963,-6.2571893,1.392693,-15.8046427,16.1754847,-0.8243831 C01[X(C22H26N2O3)] -1.6374339 -0.2080068 0.2431685 @ 0.000004700 0.000000910 -0.000009243 -0.000012023 0.000006251 -0.000001167 0.000003121 0.000001451 0.000000189 0.000015945 0.000004215 -0.000010496 -0.000005585 -0.000005340 -0.000000311 -0.000000604 0.000004328 0.000000192 0.000000208 -0.000002024 0.000002011 0.000001165 -0.000004040 0.000005591 0.000001022 0.000001976 0.000003449 0.000000482 -0.000002897 -0.000012865 0.000000306 0.000001007 0.000005284 -0.000002384 -0.000002949 -0.000001725 -0.000015778 -0.000003195 0.000007831 0.000001500 -0.000002980 -0.000001505 0.000003256 0.000006671 -0.000002217 0.000020794 -0.000007056 0.000002683 -0.000006032 -0.000016080 -0.000007465 -0.000004481 -0.000000182 0.000003494 0.000002395 -0.000002415 0.000003411 -0.000005380 0.000003000 0.000000113 0.000004663 0.000008467 -0.000011494 0.000004382 -0.000004402 -0.000004907 -0.000001323 0.000003584 0.000003721 -0.000000659 0.000004235 0.000004488 -0.000005740 -0.000002145 -0.000003116 -0.000003909 0.000000560 0.000001696 0.000006889 0.000002213 -0.000000606 0.000000396 0.000003878 0.000001669 0.000000757 -0.000000625 -0.000000733 -0.000000426 -0.000002241 0.000002915 -0.000000995 0.000001319 0.000004019 0.000000157 -0.000001557 -0.000000474 0.000000249 0.000001782 -0.000000480 0.000000459 0.000003521 0.000003872 0.000000207 0.000000784 0.000002777 -0.000002855 0.000000057 -0.000004741 -0.000000992 0.000005784 0.000001274 -0.000000698 0.000001233 0.000007888 -0.000000218 0.000001433 0.000007166 0.000000140 -0.000001588 0.000006022 0.000000321 0.000004482 0.000000643 -0.000001031 -0.000003655 -0.000010072 0.000002821 0.000001747 0.000001686 -0.000002074 -0.000000378 0.000000408 -0.000000947 0.000002156 -0.000000111 -0.000001169 -0.000002859 -0.000003450 0.000000968 -0.000001308 0.000000125 -0.000000860 0.000003485 0.000003540 -0.000000943 -0.000003343 -0.000001724 0.000000025 0.000003934 0.000002310 -0.000000291 -0.000001312 -0.000000763 -0.000000072 -0.000004589 0.000001481 0.000000140 -0.000005305 -0.000002284 340.2469999999998 AuxInfo=1/0/N:11,27,9,17,7,6,8,10,22,23,25,26,20,21,15,16,14,24,19,13,18,12,5,4,3,2,1/E:(9,10)(11,12)(13,14)(15,16)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,24.2,25.1,26.1/rA:53OO1O1N2N2CCCCCCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s6;s7;s8;s9;s1s2s10;s1;;s13;s13;;s3s14s17;s4;s15s19;s16s19;s14;s14;s5;s22s24;s23s24;s17;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s15;s16;s17;s17;s20;s21;s22;s23;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2107 CBGUSER 000144766 EM64L-G09RevD.01 22-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C22H26N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 340.2469999999998 0 1 AuxInfo=1/0/N:11,27,9,17,7,6,8,10,22,23,25,26,20,21,15,16,14,24,19,13,18,12,5,4,3,2,1/E:(9,10)(11,12)(13,14)(15,16)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,24.2,25.1,26.1/rA:53OO1O1N2N2CCCCCCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s6;s7;s8;s9;s1s2s10;s1;;s13;s13;;s3s14s17;s4;s15s19;s16s19;s14;s14;s5;s22s24;s23s24;s17;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s15;s16;s17;s17;s20;s21;s22;s23;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14073.inp" -scrdir="/scratch/" chk=000144766-Freq.chk nprocshared=8 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 000144766 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000361 0.000072 0.083539 0.023629 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.244291e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2052.8402485203 322 752 322 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 53 53 53 1.00e+00 60 F C22H26N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.2469999999998 AuxInfo=1/0/N:11,27,9,17,7,6,8,10,22,23,25,26,20,21,15,16,14,24,19,13,18,12,5,4,3,2,1/E:(9,10)(11,12)(13,14)(15,16)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,24.2,25.1,26.1/rA:53OO1O1N2N2CCCCCCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s6;s7;s8;s9;s1s2s10;s1;;s13;s13;;s3s14s17;s4;s15s19;s16s19;s14;s14;s5;s22s24;s23s24;s17;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s15;s16;s17;s17;s20;s21;s22;s23;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5717140 0.0352052 0.0339557 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 117048 LenC2= 14231 LenP2D= 43411. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 5.75D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 275 276 276 276 276 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1186.97907100136 -1186.34456580563 0.634505195734 -1185.35095480380 0.993611001824 -1187.30073821658 -1.949783412775 -1187.45276267765 -0.152024461077 -1187.51796877099 -0.065206093338 -1187.53033661913 -0.012367848135 -1187.53203213193 -0.001695512799 -1187.53221852752 -0.000186395595 -1187.53228440700 -0.000065879484 -1187.53228824574 -0.000003838739 -1187.53248085858 -0.000192612839 -1187.53247968037 0.000001178212 -1187.53248124087 -0.000001560503 -1187.53248131775 -0.000000076873 -1187.53248134940 -0.000000031655 -1187.53248135358 -0.000000004176 -1187.53248135409 -0.000000000517 -1187.53248135407 0.000000000021 -1187.53248135416 -0.000000000089 -1187.53248135 20 1.181615040330e+03 -6.870976629210e+03 2.448988859005e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1369365730. IVT= 334752 IEndB= 334752 NGot= 2818572288 MDV= 1466055531 LenX= 1466055531 LenY= 1465951406 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= 52003 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= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 2818571432 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1369046844. 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= 52003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 2.20D-14 1.00D-09 XBig12= 2.28D+03 4.39D+01. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 2.20D-14 1.00D-09 XBig12= 5.81D+02 5.35D+00. 159 vectors produced by pass 2 Test12= 2.20D-14 1.00D-09 XBig12= 1.81D+00 8.73D-02. 159 vectors produced by pass 3 Test12= 2.20D-14 1.00D-09 XBig12= 1.46D-03 2.60D-03. 100 vectors produced by pass 4 Test12= 2.20D-14 1.00D-09 XBig12= 2.18D-07 3.26D-05. 12 vectors produced by pass 5 Test12= 2.20D-14 1.00D-09 XBig12= 2.09D-11 3.23D-07. 2 vectors produced by pass 6 Test12= 2.20D-14 1.00D-09 XBig12= 3.50D-15 4.04D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 750 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 350.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 648.138 59.946 229.491 16.398 -38.972 174.205 1061.901 183.161 474.562 9.752 -139.084 324.887 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4166.100S 2017-07-22T01:54:44.000+02:00 -18.83221 -18.78172 -18.75511 -14.04840 -14.04567 -10.05009 -9.99251 -9.99003 -9.95057 -9.94809 -9.92986 -9.92749 -9.92711 -9.92649 -9.92477 -9.92371 -9.92310 -9.92110 -9.92061 -9.91937 -9.91103 -9.91001 -9.90071 -9.89480 -9.89431 -9.88401 -9.88379 -1.02915 -0.96083 -0.94975 -0.94946 -0.80858 -0.79274 -0.75155 -0.74089 -0.71732 -0.70916 -0.70001 -0.69215 -0.68946 -0.66671 -0.64259 -0.60921 -0.59336 -0.58026 -0.56491 -0.56197 -0.54334 -0.53680 -0.52141 -0.51837 -0.49690 -0.47995 -0.45845 -0.44745 -0.43748 -0.43271 -0.42738 -0.42421 -0.41610 -0.41090 -0.40856 -0.40601 -0.40183 -0.39495 -0.39127 -0.39017 -0.38784 -0.38180 -0.36906 -0.36392 -0.36340 -0.35730 -0.35621 -0.34976 -0.33605 -0.33466 -0.32653 -0.32344 -0.32242 -0.32229 -0.32025 -0.31522 -0.31232 -0.30552 -0.30250 -0.29808 -0.29425 -0.29031 -0.28250 -0.28151 -0.25240 -0.24795 -0.24368 -0.24146 -0.21349 -0.20434 -0.18879 -0.13237 -0.08360 -0.06784 -0.05539 -0.05130 -0.02055 0.00785 0.04579 0.07551 0.07950 0.08173 0.08623 0.09151 0.09213 0.10310 0.10403 0.10435 0.11032 0.12399 0.12538 0.13276 0.13725 0.14036 0.14208 0.14476 0.14931 0.15161 0.15252 0.15460 0.15898 0.16230 0.16371 0.16589 0.16722 0.17383 0.17644 0.17912 0.18128 0.18615 0.18882 0.19119 0.19416 0.19529 0.19762 0.20308 0.20782 0.21679 0.21963 0.22968 0.23155 0.23740 0.24165 0.25102 0.25601 0.26216 0.26269 0.26897 0.27206 0.27279 0.27631 0.27792 0.27929 0.27979 0.29527 0.29790 0.30300 0.30460 0.30842 0.31124 0.31509 0.31596 0.31931 0.32516 0.32676 0.33609 0.33744 0.34275 0.34297 0.34641 0.34943 0.35082 0.35231 0.36239 0.36422 0.37103 0.37584 0.37866 0.38272 0.39433 0.39633 0.39918 0.40353 0.40589 0.40869 0.41318 0.41633 0.41924 0.42436 0.43089 0.43168 0.44558 0.44983 0.45283 0.45563 0.46043 0.46931 0.47309 0.47533 0.47937 0.48318 0.49486 0.50154 0.50807 0.51227 0.53133 0.53510 0.57882 0.59317 0.59641 0.60006 0.60259 0.60646 0.62127 0.62492 0.62615 0.63827 0.64139 0.64941 0.65562 0.67029 0.69200 0.70659 0.71837 0.73955 0.74988 0.75862 0.76810 0.77547 0.80378 0.81361 0.83876 0.84281 0.87977 0.88525 0.89165 0.90048 0.90461 0.91872 0.92367 0.93572 0.93877 0.94382 0.95558 0.96074 0.96993 0.98535 0.98708 0.99441 1.00381 1.01090 1.02376 1.03507 1.04041 1.04660 1.06319 1.07022 1.07058 1.08090 1.08466 1.08670 1.10071 1.10150 1.12843 1.13802 1.14496 1.15936 1.16624 1.17182 1.18744 1.20158 1.20342 1.25381 1.26206 1.28248 1.29484 1.31438 1.34876 1.39281 1.40624 1.44922 1.46356 1.47762 1.49789 1.54078 1.66155 1.66396 1.73971 22.26663 22.28626 22.39758 22.50004 22.51011 22.52253 22.55593 22.56004 22.56662 22.57213 22.59532 22.60854 22.61436 22.64583 22.65549 22.66233 22.66841 22.67303 22.69249 22.71527 22.75497 22.76726 31.47435 31.58563 41.50195 41.52139 41.54141 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 O O O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.286366 -0.206076 -0.220386 -0.105068 -0.111967 -0.352710 -0.354505 -0.384985 -0.355011 -0.496182 -0.693691 0.208321 0.383332 0.304852 -0.384509 -0.304735 -0.481814 0.126415 0.160056 -0.263118 -0.335034 -0.327151 -0.338413 0.163678 -0.311213 -0.352505 -0.684518 0.192042 0.194930 0.192339 0.190915 0.215459 0.221776 0.195727 0.196440 0.231465 0.236098 0.210559 0.217534 0.210949 0.259049 0.306910 0.232958 0.232646 0.281213 0.254786 0.245762 0.281042 0.275898 0.254721 0.231557 0.230784 0.209742 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 O O O N N C C C C C C C C C C C C C C C C C C C C C C -0.286366 -0.206076 -0.220386 -0.105068 -0.111967 0.034262 0.028749 0.052251 0.037156 -0.028619 -0.054650 0.208321 0.383332 0.304852 -0.125460 0.002175 -0.016210 0.126415 0.160056 0.018095 -0.080248 -0.081388 -0.057371 0.163678 -0.035315 -0.097784 -0.012435 0.00000 -1.63674113e+00 -2.35212075e-01 2.23641076e-01 6.48138139e+02 5.99462251e+01 2.29490626e+02 1.63977126e+01 -3.89721517e+01 1.74205127e+02 -13.1065 -0.0016 -0.0005 0.0013 0.7556 2.9800 9.6836 13.2036 23.4848 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.0313 12.9848 23.1457 26.8146 30.5036 37.5678 44.8370 52.6045 60.9943 69.8338 89.5860 101.7150 106.2562 119.0834 129.4817 131.1333 155.4771 165.8401 179.0777 194.6265 220.0681 230.3315 241.4094 252.9538 291.8477 311.7753 319.5705 339.7782 371.8689 390.1597 403.1104 409.4065 424.5593 437.8998 454.5937 489.1582 519.2284 527.4324 538.8551 578.9323 610.2302 621.7291 628.9677 653.6208 695.2898 724.6671 725.1744 731.1258 737.6958 746.8103 747.7213 795.8684 807.0229 821.3974 842.1632 853.7761 867.9506 878.2547 881.1485 883.7828 893.5278 900.0012 948.4087 979.1773 985.9954 993.3194 994.7718 997.5462 1001.4637 1006.2583 1008.2086 1009.0720 1019.5340 1056.8081 1067.4046 1069.4031 1076.6420 1090.8543 1104.6208 1109.8933 1112.4411 1133.4102 1148.1018 1165.9165 1174.0208 1193.3124 1200.1411 1220.4881 1230.1301 1240.7867 1248.3740 1248.8208 1279.7394 1281.7743 1288.2504 1290.1844 1295.7143 1296.5162 1320.2405 1334.2588 1345.5792 1346.5502 1354.5016 1374.2129 1385.1258 1390.6512 1397.2406 1419.3322 1427.7729 1436.2484 1450.6173 1463.1518 1464.7988 1468.9783 1472.0602 1473.2188 1477.6857 1478.0950 1481.6463 1483.7156 1487.9940 1554.2455 1565.7208 1593.2405 1607.6800 1612.0566 1654.9204 2955.0194 2959.3807 2966.5677 2969.3164 2973.3905 2985.6164 2992.5711 2998.1079 3008.9841 3012.9353 3016.6149 3031.1224 3050.9672 3069.9231 3072.9870 3093.6174 3094.1839 3101.8351 3144.9634 3150.5160 3157.5566 3160.2972 3169.1312 3172.3337 3178.1929 3215.0571 4.1464 4.5709 5.0609 3.8200 1.9495 3.9929 5.0772 5.3721 3.2681 4.4425 2.3268 3.2283 2.0924 3.0220 2.7338 4.2329 4.2465 4.1549 5.0469 1.3492 7.9384 1.1203 3.5364 5.3261 4.2785 5.7581 5.0438 5.3195 3.9706 4.6052 3.7505 2.9823 3.4920 3.1963 6.4259 3.1233 5.6713 5.5750 2.6306 2.1816 5.9715 6.1257 7.0933 5.6232 4.4021 1.4937 2.3217 3.5844 1.9448 1.8170 2.8938 1.2694 1.5484 5.9313 1.2633 1.2839 1.5335 3.1563 1.5830 1.4710 2.2382 7.0283 4.4264 1.2838 1.3298 1.3427 1.3570 2.6990 2.5981 1.3572 3.6287 3.7733 1.5693 2.4567 2.2536 1.6622 2.2975 2.7345 1.3411 1.2868 2.3005 2.0585 1.7963 1.8460 2.2364 1.7559 1.6590 2.6705 1.2777 3.6849 1.3453 1.1854 1.2432 1.1780 1.1029 1.3206 1.1004 1.3229 1.3501 2.0643 6.2463 1.4947 1.6267 5.4357 7.1378 1.2158 1.2113 4.2246 4.1101 1.1185 1.0930 1.0659 1.0771 1.0390 2.4162 1.0738 1.0421 1.0529 1.0806 2.4766 1.0881 7.4137 7.3632 7.9520 6.7503 6.5983 10.7996 1.0589 1.0589 1.0601 1.0591 1.0364 1.0600 1.0974 1.0364 1.1012 1.0979 1.0590 1.1037 1.1038 1.1008 1.0993 1.1041 1.1003 1.0998 1.0881 1.0880 1.0885 1.0910 1.0960 1.0962 1.0969 1.0947 0.0001 0.0005 0.0016 0.0016 0.0011 0.0033 0.0060 0.0088 0.0072 0.0128 0.0110 0.0197 0.0139 0.0252 0.0270 0.0429 0.0605 0.0673 0.0954 0.0301 0.2265 0.0350 0.1214 0.2008 0.2147 0.3298 0.3035 0.3618 0.3235 0.4130 0.3591 0.2945 0.3709 0.3611 0.7824 0.4403 0.9008 0.9138 0.4500 0.4308 1.3101 1.3951 1.6533 1.4154 1.2538 0.4622 0.7194 1.1289 0.6236 0.5971 0.9532 0.4737 0.5942 2.3578 0.5279 0.5514 0.6807 1.4344 0.7241 0.6770 1.0529 3.3542 2.3458 0.7252 0.7617 0.7806 0.7912 1.5824 1.5352 0.8097 2.1732 2.2637 0.9611 1.6165 1.5128 1.1200 1.5691 1.9172 0.9641 0.9339 1.6774 1.5580 1.3950 1.4785 1.8162 1.4732 1.4079 2.3437 1.1392 3.3425 1.2353 1.0892 1.1996 1.1403 1.0784 1.2951 1.0885 1.3102 1.3865 2.1652 6.6633 1.5968 1.7584 6.0480 8.0685 1.3854 1.3933 5.0142 4.9365 1.3594 1.3551 1.3444 1.3616 1.3210 3.0849 1.3732 1.3407 1.3553 1.3976 3.2122 1.4194 10.5518 10.6353 11.8930 10.2794 10.1028 17.4265 5.4478 5.4641 5.4970 5.5017 5.3987 5.5669 5.7906 5.4885 5.8744 5.8724 5.6780 5.9747 6.0537 6.1122 6.1160 6.2259 6.2065 6.2347 6.3409 6.3628 6.3944 6.4197 6.4855 6.5000 6.5278 6.6671 0.6734 0.1726 1.8742 0.5770 0.2522 1.1218 0.0981 0.2346 0.4527 2.4388 1.0587 0.0903 0.1344 0.1101 0.0184 0.2544 1.3693 1.2272 0.1230 0.0870 2.5976 0.0275 1.6353 1.8889 6.7628 2.0505 6.7744 4.9596 1.7204 0.1323 0.9027 0.0319 0.0156 0.8014 23.7200 0.1338 19.7837 1.4593 11.9637 24.2928 8.1436 21.1466 6.2474 16.6491 29.1367 4.5175 10.4721 0.1228 0.3899 4.3751 13.3692 2.7206 27.6096 1.8623 1.2243 0.0668 39.0887 151.3581 87.4539 4.1738 32.8114 1.3839 105.1523 25.9124 0.1652 0.4006 1.6162 17.5332 4.1523 0.0525 26.9328 34.5738 23.6350 308.4619 290.0499 1.8051 13.7667 1.2392 16.4699 27.5647 73.8772 411.0828 265.9281 261.5240 0.8948 62.2491 66.7159 360.3620 14.1485 61.8504 33.8037 0.6590 33.7735 2.6837 3.6964 1.8391 15.8529 0.6481 3.7153 102.6359 28.6089 2.9792 1.6252 10.5385 56.5679 10.9533 29.4489 29.4033 9.1295 19.3391 7.4778 0.2752 0.7903 11.9190 99.1316 2.0435 12.7019 18.2282 4.3430 2.3395 26.4710 93.0972 90.8399 132.4281 104.9968 22.7887 219.6590 0.3878 10.8989 48.1540 86.5192 35.9596 35.0681 0.6340 39.5004 0.5895 9.9736 21.0448 27.7095 46.6727 89.7866 56.6443 36.5821 28.4834 30.4562 13.6236 0.4284 4.2669 2.5179 9.0138 2.9657 7.8582 1.6967 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 -0.04 -0.07 -0.02 -0.01 -0.04 -0.01 -0.02 -0.03 -0.01 -0.02 -0.03 0.00 -0.06 -0.08 0.02 0.03 0.04 0.06 0.02 0.08 0.02 0.00 0.00 0.07 0.06 0.11 -0.01 0.01 -0.03 0.11 0.05 0.16 -0.01 -0.02 -0.05 -0.01 -0.04 -0.07 -0.02 0.01 0.01 0.01 -0.08 -0.12 -0.02 0.00 -0.01 -0.04 0.11 0.15 -0.02 0.03 0.04 -0.01 -0.03 -0.05 0.01 -0.07 -0.11 -0.02 0.00 0.00 -0.03 0.05 0.07 0.00 -0.06 -0.08 -0.01 -0.03 -0.05 -0.02 0.03 0.05 0.01 -0.08 -0.11 -0.05 0.13 0.17 0.01 0.06 0.04 0.01 0.04 0.02 0.07 -0.01 0.07 0.08 0.01 0.09 0.03 -0.03 0.00 0.03 -0.01 0.01 0.05 0.10 0.12 0.05 0.07 0.10 -0.02 0.01 -0.04 -0.02 0.03 -0.02 0.12 0.04 0.17 0.11 0.08 0.18 0.12 0.02 0.15 0.02 -0.11 -0.17 -0.03 0.03 0.02 -0.02 0.07 0.23 -0.08 0.19 0.13 0.01 -0.10 -0.15 -0.03 0.03 0.04 -0.04 0.10 0.14 0.01 -0.10 -0.13 -0.03 0.07 0.09 0.02 -0.13 -0.18 -0.01 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