Gaussian 09 GINC-KIMIK2072 CBGUSER 000151512 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 248.19139999999987 0 1 AuxInfo=1/0/N:20,18,16,14,15,17,13,11,9,7,5,3,4,6,8,10,12,19,1,2/CRV:6.3,7.3,18.3,20.1/rA:54OO1CCCCCCCCCCC3CCCC3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;;s14;s14;s13s15;s16;s1s2s12;s18;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s20;s20;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4721.inp" -scrdir="/scratch/" chk=000151512.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000151512 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 14 15 15 15 16 16 16 17 18 18 18 20 20 20 19 54 19 4 5 21 22 6 23 24 7 25 26 8 27 28 9 29 30 10 31 32 11 33 34 12 35 36 13 37 38 19 39 40 17 41 15 16 42 43 17 44 45 18 46 47 48 20 49 50 51 52 53 1.3561 0.9811 1.2242 1.5319 1.5319 1.0976 1.0977 1.5307 1.097 1.097 1.5299 1.0972 1.097 1.5307 1.0965 1.0963 1.5306 1.0964 1.0968 1.5331 1.0972 1.097 1.53 1.0974 1.0975 1.5262 1.0978 1.0979 1.5006 1.0967 1.0967 1.5078 1.0955 1.0955 1.3412 1.0873 1.5328 1.5328 1.0974 1.0976 1.5013 1.097 1.0968 1.5305 1.0971 1.097 1.0872 1.5209 1.0966 1.0965 1.0945 1.0946 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 19 4 4 4 5 5 21 3 3 3 6 6 23 3 3 3 7 7 25 4 4 4 8 8 27 5 5 5 9 9 29 6 6 6 10 10 31 7 7 7 11 11 33 8 8 8 12 12 35 9 9 9 13 13 37 10 10 10 19 19 39 11 11 17 15 15 15 16 16 42 14 14 14 17 17 44 14 14 14 18 18 46 13 13 15 16 16 16 20 20 49 1 1 2 18 18 18 51 51 52 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 54 5 21 22 21 22 22 6 23 24 23 24 24 7 25 26 25 26 26 8 27 28 27 28 28 9 29 30 29 30 30 10 31 32 31 32 32 11 33 34 33 34 34 12 35 36 35 36 36 13 37 38 37 38 38 19 39 40 39 40 40 17 41 41 16 42 43 42 43 43 17 44 45 44 45 45 18 46 47 46 47 47 15 48 48 20 49 50 49 50 50 2 12 12 51 52 53 52 53 53 111.9155 115.9001 108.7029 108.4129 108.607 108.5137 106.2899 113.5079 108.8812 108.8184 109.3818 109.2813 106.7479 113.5494 108.6042 109.0683 109.2367 109.4257 106.7294 111.1157 109.5377 109.6841 109.584 109.6267 107.2092 111.2041 109.5599 109.4255 109.8869 109.4858 107.1901 113.5539 109.2477 109.3468 108.7742 108.9362 106.7578 111.2718 109.5022 109.4449 109.8045 109.7347 106.9844 115.098 108.8037 108.5345 109.0593 108.9799 105.9779 111.126 109.678 109.6931 110.934 108.3477 106.9581 112.6584 109.6082 109.4769 107.9668 108.1878 108.8602 123.7472 116.8433 119.4078 112.8979 109.4939 109.3431 109.1659 109.0482 106.7009 112.8407 109.2069 109.2785 110.5184 108.2189 106.5737 113.2267 109.1278 109.2028 109.0997 109.1821 106.8001 123.7637 119.4965 116.7398 113.5015 109.3257 109.3322 108.867 108.7627 106.8355 123.4286 112.641 123.9292 110.8705 110.8629 110.3498 108.2989 108.1815 108.1809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 54 54 5 5 5 21 21 21 22 22 22 4 4 4 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 7 7 7 33 33 33 34 34 34 8 8 8 35 35 35 36 36 36 9 9 37 37 38 38 10 10 39 39 40 40 11 11 41 41 16 16 16 42 42 42 43 43 43 15 15 15 42 42 42 43 43 43 14 14 44 44 45 45 14 14 14 46 46 46 47 47 47 16 16 16 49 49 49 50 50 50 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 19 19 19 19 19 19 17 17 17 17 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 2 12 6 23 24 6 23 24 6 23 24 7 25 26 7 25 26 7 25 26 8 27 28 8 27 28 8 27 28 9 29 30 9 29 30 9 29 30 10 31 32 10 31 32 10 31 32 11 33 34 11 33 34 11 33 34 12 35 36 12 35 36 12 35 36 13 37 38 13 37 38 13 37 38 19 39 40 19 39 40 19 39 40 17 41 17 41 17 41 1 2 1 2 1 2 15 48 15 48 17 44 45 17 44 45 17 44 45 18 46 47 18 46 47 18 46 47 13 48 13 48 13 48 20 49 50 20 49 50 20 49 50 51 52 53 51 52 53 51 52 53 -0.1463 -179.7614 -178.9175 58.993 -57.0025 58.4762 -63.6133 -179.6087 -56.6628 -178.7523 65.2523 177.6939 55.9628 -59.9951 -59.6493 178.6197 62.6617 55.4925 -66.2385 177.8036 179.5467 58.3278 -59.083 -58.6423 -179.8611 62.728 57.8895 -63.3293 179.2598 -176.4005 61.9278 -55.3221 -55.0225 -176.6942 66.0559 61.4866 -60.1851 -177.435 -178.6285 -57.0212 59.4837 -57.4368 64.1705 -179.3246 59.9676 -178.4252 -61.9203 178.527 -59.8994 57.0798 -59.992 61.5816 178.5607 57.484 179.0576 -63.9632 178.9193 -58.3692 56.5192 57.0483 179.7599 -65.3517 -58.9648 63.7468 178.6352 -178.7286 58.2486 -58.9453 59.8741 -63.1487 179.6574 -57.4506 179.5266 62.3328 -178.2037 -57.968 61.3713 59.2215 179.4573 -61.2034 -56.0431 64.1927 -176.468 -122.1359 58.348 0.1618 -179.3543 117.2832 -62.2329 -178.1286 2.2585 60.6954 -118.9175 -56.9659 123.4212 179.8978 -0.2061 -0.5978 179.2982 179.048 55.7165 -60.506 -59.11 177.5585 61.3361 57.4642 -65.8673 177.9102 -179.5302 -57.8135 58.5935 58.4432 -179.8401 -63.4331 -57.7799 63.9368 -179.6562 -119.8416 60.2597 2.7593 -177.1394 119.1078 -60.7909 179.0338 -59.2187 57.4155 57.3013 179.0488 -64.317 -59.0783 62.6692 179.3035 -60.1987 60.1266 179.9612 177.7984 -61.8763 57.9583 61.737 -177.9377 -58.1032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 304 324 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 54 54 54 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= 17766 NPrTT= 87258 LenC2= 11295 LenP2D= 34480. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 1.15D-03 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 304 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00163 0.00305 0.00328 0.00341 0.00349 0.00349 0.00355 0.00362 0.00363 0.00364 0.00415 0.00462 0.00489 0.00564 0.00706 0.00749 0.01622 0.01855 0.02268 0.03019 0.03445 0.03448 0.03449 0.03457 0.03465 0.03477 0.03479 0.03489 0.03543 0.03545 0.03640 0.03757 0.04078 0.04229 0.04557 0.04750 0.04801 0.04803 0.04803 0.04805 0.04811 0.04817 0.04820 0.04851 0.04867 0.04934 0.05179 0.05462 0.05521 0.05537 0.05618 0.08315 0.08342 0.08385 0.08397 0.08438 0.08442 0.08443 0.08445 0.08455 0.08459 0.08474 0.09391 0.09439 0.09695 0.12172 0.12232 0.12238 0.12252 0.12263 0.12277 0.12281 0.12285 0.12291 0.12303 0.12365 0.12904 0.12922 0.13310 0.14863 0.15999 0.16000 0.16001 0.16054 0.16067 0.20941 0.21786 0.21874 0.21891 0.21902 0.21905 0.21906 0.21909 0.21909 0.21933 0.21946 0.21950 0.22011 0.22378 0.23619 0.24026 0.24971 0.25581 0.29061 0.29189 0.29217 0.29252 0.29263 0.29331 0.29357 0.29373 0.29437 0.29519 0.29754 0.29985 0.30664 0.31318 0.32280 0.33430 0.33648 0.33918 0.33932 0.33941 0.33953 0.33963 0.33970 0.33986 0.33990 0.33998 0.34007 0.34010 0.34018 0.34020 0.34021 0.34024 0.34026 0.34043 0.34048 0.34050 0.34059 0.34075 0.34079 0.34089 0.34105 0.34203 0.34270 0.34295 0.34315 0.34371 0.34413 0.35134 0.35191 0.44955 0.51481 0.59205 0.93192 RFO step: Lambda=-2.00423219D-07. 1 2 3 0.00244804 0.00000203 0.00000000 0.00000106 0.00000079 0.00000079 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 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 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0.00021 0.00002 0.00022 0.00003 -0.00018 -0.00019 -0.00023 -0.00018 -0.00019 -0.00023 -0.00018 -0.00019 -0.00023 -0.00008 -0.00017 -0.00014 -0.00002 -0.00011 -0.00008 -0.00005 -0.00015 -0.00012 2.65974 1.88202 2.36219 2.92026 2.92050 2.09801 2.09801 2.92003 2.09822 2.09821 2.92017 2.09819 2.09792 2.92004 2.09754 2.09752 2.92017 2.09802 2.09842 2.91848 2.09847 2.09848 2.93423 2.09483 2.09752 2.91079 2.09186 2.09173 2.86201 2.09412 2.10029 2.86429 2.09421 2.09357 2.56846 2.08441 2.93441 2.92028 2.09760 2.09501 2.86207 2.09410 2.10022 2.92121 2.09816 2.09854 2.08431 2.91825 2.09619 2.09600 2.09104 2.09106 2.08938 1.90199 1.97725 1.90707 1.90767 1.90713 1.90685 1.85381 1.97805 1.90606 1.90693 1.90748 1.90726 1.85396 1.97862 1.90644 1.90731 1.90715 1.90647 1.85368 1.97642 1.90750 1.90738 1.90735 1.90724 1.85395 1.97616 1.90749 1.90861 1.90792 1.90587 1.85380 1.97084 1.90547 1.90501 1.91192 1.91224 1.85473 1.97139 1.91598 1.90760 1.90306 1.90620 1.85603 1.95708 1.91730 1.91780 1.90971 1.90926 1.84959 1.97215 1.91109 1.88699 1.91649 1.91316 1.86043 1.97836 1.93759 1.93998 1.87951 1.88167 1.84014 2.19059 2.02274 2.06981 1.97010 1.90673 1.90320 1.90845 1.91558 1.85629 1.97290 1.91028 1.88694 1.91559 1.91414 1.86042 1.97684 1.90849 1.90784 1.90611 1.90678 1.85374 2.18782 2.07134 2.02398 1.97106 1.90527 1.90482 1.91227 1.91243 1.85433 2.12242 1.93600 2.22476 1.93653 1.93691 1.94715 1.87753 1.88140 1.88152 0.00176 -3.13862 -3.13448 1.01778 -1.00320 1.01804 -1.11288 -3.13387 -1.00375 -3.13467 1.12753 -3.12873 1.02328 -0.99781 -0.99810 -3.12927 1.13282 1.02326 -1.10791 -3.12900 -3.13503 1.01746 -1.00457 -1.00490 -3.13559 1.12556 1.01707 -1.11363 -3.13566 -3.12328 1.02866 -0.99387 -0.99250 -3.12375 1.13691 1.02851 -1.10274 -3.12526 -3.14008 -1.00879 1.01173 -1.00930 1.12199 -3.14068 1.01257 -3.13932 -1.11881 -3.12169 -0.99381 1.03562 -0.99069 1.13719 -3.11656 1.03056 -3.12476 -1.09532 -3.14071 -1.01315 1.01514 1.01481 -3.14082 -1.11253 -1.01340 1.11416 -3.14073 -3.06445 1.07660 -0.94381 1.08361 -1.05852 -3.07893 -0.93779 -3.07992 1.18286 -3.13820 -1.02010 1.02230 1.01310 3.13120 -1.10959 -1.00599 1.11211 -3.12868 -2.08878 1.04209 0.05033 -3.10198 2.08859 -1.06372 -3.12050 0.02240 1.01229 -2.12799 -0.96548 2.17742 3.12698 -0.00343 -0.00363 -3.13404 -3.08961 1.05267 -0.96727 -0.96235 -3.10325 1.15999 1.05972 -1.08118 -3.10111 -3.13361 -1.00351 1.01908 1.02329 -3.12980 -1.10721 -1.00673 1.12337 -3.13722 -2.09525 1.03542 0.04269 -3.10982 2.08098 -1.07153 -3.13963 -1.00789 1.01194 1.01213 -3.13931 -1.11949 -1.00854 1.12320 -3.14017 -1.04099 1.04548 -3.13915 3.11439 -1.08234 1.01623 1.08636 -3.11036 -1.01180 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000274 0.000021 0.009290 0.002448 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.702056e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 14 15 15 15 16 16 16 17 18 18 18 20 20 20 19 54 19 4 5 21 22 6 23 24 7 25 26 8 27 28 9 29 30 10 31 32 11 33 34 12 35 36 13 37 38 19 39 40 17 41 15 16 42 43 17 44 45 18 46 47 48 20 49 50 51 52 53 1.4076 0.9959 1.2499 1.5453 1.5455 1.1102 1.1102 1.5452 1.1103 1.1103 1.5453 1.1103 1.1101 1.5452 1.1099 1.1099 1.5453 1.1102 1.1104 1.5444 1.1104 1.1104 1.5527 1.1085 1.1099 1.5403 1.107 1.1069 1.5145 1.1081 1.1114 1.5156 1.1082 1.1078 1.3592 1.103 1.5528 1.5453 1.11 1.1086 1.5146 1.1081 1.1114 1.5458 1.1103 1.1105 1.1029 1.5442 1.1092 1.1091 1.1065 1.1065 1.1056 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 19 4 4 4 5 5 21 3 3 3 6 6 23 3 3 3 7 7 25 4 4 4 8 8 27 5 5 5 9 9 29 6 6 6 10 10 31 7 7 7 11 11 33 8 8 8 12 12 35 9 9 9 13 13 37 10 10 10 19 19 39 11 11 17 15 15 15 16 16 42 14 14 14 17 17 44 14 14 14 18 18 46 13 13 15 16 16 16 20 20 49 1 1 2 18 18 18 51 51 52 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 54 5 21 22 21 22 22 6 23 24 23 24 24 7 25 26 25 26 26 8 27 28 27 28 28 9 29 30 29 30 30 10 31 32 31 32 32 11 33 34 33 34 34 12 35 36 35 36 36 13 37 38 37 38 38 19 39 40 39 40 40 17 41 41 16 42 43 42 43 43 17 44 45 44 45 45 18 46 47 46 47 47 15 48 48 20 49 50 49 50 50 2 12 12 51 52 53 52 53 53 108.9798 113.3017 109.2652 109.2965 109.2682 109.2504 106.2139 113.3333 109.2079 109.2571 109.293 109.2783 106.2251 113.3669 109.2237 109.2814 109.2751 109.2343 106.2102 113.2323 109.2895 109.2882 109.2856 109.2784 106.227 113.2229 109.2912 109.3537 109.3186 109.1963 106.2184 112.9213 109.1787 109.153 109.5413 109.5592 106.2681 112.9543 109.7772 109.2952 109.0342 109.2193 106.3442 112.1466 109.846 109.8714 109.4219 109.3967 105.9678 112.9941 109.4986 108.1204 109.8093 109.6115 106.593 113.3519 111.0006 111.1456 107.6894 107.8247 105.4417 125.512 115.8936 118.5919 112.8844 109.2467 109.0406 109.3458 109.7548 106.3571 113.0308 109.4499 108.1224 109.7611 109.6693 106.5923 113.2656 109.3491 109.3119 109.2099 109.2484 106.2131 125.3506 118.6815 115.9652 112.9366 109.1667 109.1369 109.5621 109.5705 106.2464 121.6038 110.9245 127.4717 110.9566 110.9816 111.5585 107.5758 107.7955 107.8016 -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 = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 54 54 5 5 5 21 21 21 22 22 22 4 4 4 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 7 7 7 33 33 33 34 34 34 8 8 8 35 35 35 36 36 36 9 9 37 37 38 38 10 10 39 39 40 40 11 11 41 41 16 16 16 42 42 42 43 43 43 15 15 15 42 42 42 43 43 43 14 14 44 44 45 45 14 14 14 46 46 46 47 47 47 16 16 16 49 49 49 50 50 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 19 19 19 19 19 19 17 17 17 17 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 2 12 6 23 24 6 23 24 6 23 24 7 25 26 7 25 26 7 25 26 8 27 28 8 27 28 8 27 28 9 29 30 9 29 30 9 29 30 10 31 32 10 31 32 10 31 32 11 33 34 11 33 34 11 33 34 12 35 36 12 35 36 12 35 36 13 37 38 13 37 38 13 37 38 19 39 40 19 39 40 19 39 40 17 41 17 41 17 41 1 2 1 2 1 2 15 48 15 48 17 44 45 17 44 45 17 44 45 18 46 47 18 46 47 18 46 47 13 48 13 48 13 48 20 49 50 20 49 50 20 49 50 51 52 53 51 52 53 51 52 0.1214 -179.831 -179.5605 58.3448 -57.4489 58.3565 -63.7382 -179.5319 -57.4776 -179.5723 64.634 -179.2929 58.601 -57.1972 -57.2116 -179.3177 64.8841 58.5986 -63.5076 -179.3058 -179.658 58.2664 -57.5924 -57.6107 -179.6864 64.4548 58.2422 -63.8335 -179.6923 -178.9444 58.9428 -56.9433 -56.8669 -178.9797 65.1342 58.9337 -63.1792 -179.0652 -179.9063 -57.7941 57.977 -57.8285 64.2837 -179.9451 58.0227 -179.8651 -64.094 -178.8502 -56.9346 59.3436 -56.7526 65.163 -178.5588 59.0608 -179.0237 -62.7454 -179.9564 -58.047 58.1485 58.1352 -179.9554 -63.7599 -58.0681 63.8413 -179.9632 -175.5311 61.7309 -54.0307 62.1365 -60.6015 -176.3632 -53.6822 -176.4202 67.8182 -179.8067 -58.4577 58.5601 58.042 179.3911 -63.5911 -57.6409 63.7081 -179.274 -119.7686 59.6394 2.7962 -177.7958 119.5765 -61.0156 -178.6669 1.3842 58.1427 -121.8062 -55.1928 124.8583 179.1978 -0.1727 -0.1957 -179.5661 -177.0058 60.3285 -55.4074 -55.1198 -177.7854 66.4787 60.7329 -61.9328 -177.6686 -179.4784 -57.4339 58.4548 58.6914 -179.2642 -63.3754 -57.6187 64.4258 -179.6855 -120.0584 59.3273 2.4338 -178.1805 119.2188 -61.3955 -179.8771 -57.7367 57.993 58.0007 -179.8588 -64.1291 -57.7749 64.3656 -179.9048 -59.6394 59.9115 -179.8516 178.4423 -62.0069 58.2301 62.2468 -178.2023 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19139999999987 AuxInfo=1/0/N:20,18,16,14,15,17,13,11,9,7,5,3,4,6,8,10,12,19,1,2/CRV:6.3,7.3,18.3,20.1/rA:54OO1CCCCCCCCCCC3CCCC3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;;s14;s14;s13s15;s16;s1s2s12;s18;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s20;s20;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0104519 0.0387834 0.0376411 -9.88457 -9.88237 -9.88176 -9.88154 -9.88130 -9.88127 -9.87932 -9.87907 -9.87904 -9.87847 -9.87808 -9.87750 -9.87735 -9.87709 -9.87131 -1.03586 -0.94850 -0.74098 -0.73688 -0.72751 -0.71582 -0.70121 -0.68265 -0.66069 -0.63741 -0.61194 -0.58881 -0.56478 -0.53899 -0.52254 -0.51665 -0.51125 -0.50990 -0.50698 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0.00025 0.00003 0.00001 0.00011 0.00001 0.00006 0.00001 0.00006 0.00009 0.00001 0.00008 0.00001 0.00760 0.00843 -0.01003 0.00805 -0.00778 0.01155 0.01253 0.01505 -0.02026 0.02756 -0.03827 -0.04727 -0.05499 -0.04453 0.03174 0.01893 0.00262 0.00641 0.01952 -0.00095 0.00899 0.04233 0.00025 0.00031 -0.00028 0.03913 0.00126 0.00430 0.00404 0.01003 -0.02435 -0.00332 0.00273 -0.02084 -0.01307 0.03421 -0.05761 -0.03787 0.05499 0.00430 -0.01932 -0.00227 -0.02585 -0.01893 0.02648 -0.00070 -0.00084 -0.00429 -0.00098 -0.00219 0.00400 -0.00173 -0.00441 0.00582 0.00006 0.02053 0.01744 -0.03521 0.00209 0.00000 -0.00308 1.37376 0.08092 -0.03934 -0.11067 0.11252 -0.15711 -0.18425 0.17184 -0.09525 0.00553 -0.13022 -0.05687 0.15030 -0.06136 0.05716 0.07434 0.25597 -0.05053 0.14128 -0.19166 0.02137 -0.22656 0.30659 -0.00968 -0.39373 -0.05843 0.19873 0.21252 0.30785 0.26868 -0.09514 -0.38645 0.15734 -0.05841 -0.15817 0.00742 -0.15470 -0.29921 -0.11802 0.02941 -0.13773 0.31035 0.05772 -0.04244 0.22266 0.08580 -0.02770 -0.00807 -0.04682 -0.09641 0.05480 0.09964 -0.02104 0.17654 0.00244 0.04140 0.02606 -0.05270 -0.00637 0.01501 -0.03989 0.12621 -0.02934 0.19769 0.09375 -0.22193 0.24048 -0.16203 0.05309 0.36713 -0.15090 0.27965 -0.06630 -0.17459 0.29479 0.39101 -0.21223 -0.08076 -0.08928 -0.17486 -0.06133 -0.04875 0.26186 -0.02557 -0.00278 -0.11611 0.14985 -0.16743 0.06341 0.05037 -0.13873 -0.01632 0.02254 0.03863 0.00204 0.14708 -0.13438 0.02782 -0.08137 0.11244 0.06067 -0.20731 0.11246 -0.08427 -0.03214 -0.00863 -0.03047 0.02136 0.21675 -0.53542 -1.09208 0.06014 0.37430 -0.13680 0.60433 -0.35876 -0.71411 0.78536 -1.25687 0.56539 0.23878 0.08879 -0.12482 -0.00992 0.01992 -0.03655 -0.06166 -0.06781 0.01080 -0.11066 -0.08635 0.20857 0.09458 -0.02900 -0.16594 -0.19100 0.32155 -0.02354 0.00358 -0.16943 -0.02222 -0.08198 -0.08018 -0.08070 -0.08848 0.01303 -0.10903 -0.04403 -0.18654 -0.03544 -0.02116 0.02435 -0.09100 0.17628 -0.13059 0.16823 -0.31900 -0.04706 -0.31805 0.09523 -0.10057 0.19476 -0.21665 -0.03105 0.12612 -0.06441 0.34586 0.02018 -0.01149 -0.02830 -0.01479 -0.02718 0.02354 0.01190 0.02656 -0.02694 -0.02078 -0.03551 0.01742 -0.01681 0.00012 -0.00137 -0.01123 -0.00217 -0.00004 -0.00273 0.00122 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 54 H 1S 2S 1 0.1948 1.3730 0.5712 1.4998 -125.2900 -131.2075 -124.4187 -11.4973 -6.9215 -2.4471 1.6821 -4.2354 2.5533 -11.4973 -6.9215 -2.4471 -237.7947 -7.8252 0.0384 -11.9562 115.1866 35.0655 -20.0172 -4.6161 -3.3114 27.0815 -31100.5945 -1437.0508 -294.2064 -1482.2869 -597.0611 -40.1186 -18.2845 9.6541 1.3658 -6289.1906 -5717.6659 -287.2218 -209.5229 12.1265 -55.8224 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19139999999987 AuxInfo=1/0/N:20,18,16,14,15,17,13,11,9,7,5,3,4,6,8,10,12,19,1,2/CRV:6.3,7.3,18.3,20.1/rA:54OO1CCCCCCCCCCC3CCCC3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;;s14;s14;s13s15;s16;s1s2s12;s18;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s20;s20;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9414218 0.0378583 0.0366715 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= 234 234 235 235 235 MxSgAt= 54 MxSgA2= 54. 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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= 17766 NPrTT= 87258 LenC2= 11170 LenP2D= 34089. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 1.18D-03 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 234 234 235 235 235 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -854.966728900574 -855.086601812883 -0.119872912309 -855.435348198002 -0.348746385118 -854.136609701013 1.298738496989 -855.444316578653 -1.307706877640 -855.585528288929 -0.141211710276 -855.586065416655 -0.000537127726 -855.586526002929 -0.000460586275 -855.586541335270 -0.000015332341 -855.586405670546 0.000135664724 -855.586406886166 -0.000001215621 -855.586406443470 0.000000442697 -855.586407092084 -0.000000648614 -855.586407126535 -0.000000034451 -855.586407127423 -0.000000000888 -855.586407127428 -0.000000000005 -855.586407127445 -0.000000000017 -855.586407127 17 8.521043289236e+02 -4.668878368350e+03 1.621789878945e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237346 IEndB= 237346 NGot= 402653184 MDV= 402504571 LenX= 402504571 LenY= 402432306 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. 7.66250978e-02 5.40193326e-01 2.24725644e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012398194 0.027383672 0.011857744 -0.014211495 -0.038718244 -0.019024114 -0.000945960 -0.003013306 -0.002004438 0.006000386 -0.002094284 -0.001089510 -0.007315278 0.000399696 -0.000469255 0.000286032 0.005242579 0.002788168 -0.002419182 0.007421205 0.004695990 -0.008296414 0.001873174 0.000163751 -0.004902160 -0.005909444 -0.004438910 0.002231915 -0.008309709 -0.003299212 0.005040426 0.003736418 0.005611402 0.004585494 0.001250048 -0.000360895 -0.008299354 -0.005986980 -0.005138262 0.003619535 0.002018077 0.000780750 -0.000966710 -0.000827473 -0.002694448 -0.001522416 0.000860916 -0.002284966 0.011564050 0.003594561 0.003777985 -0.002565679 -0.001340126 -0.000734633 0.029572977 0.008888239 0.006238170 0.002511149 0.001471482 0.000287963 -0.000574464 -0.002230934 -0.008258199 -0.001409911 -0.007988523 0.002580282 0.000704231 0.008076049 -0.002611378 -0.000330659 0.002252529 0.008199839 0.001202728 0.002056374 0.008193131 0.002426648 0.007609394 -0.002646735 -0.001542685 -0.007633889 0.002524404 -0.000437403 -0.002152148 -0.007948391 0.000478040 -0.001993733 -0.007863082 -0.001685294 -0.007597201 0.002478457 0.001930242 0.002083595 0.008260742 0.002866582 0.007883373 -0.002682058 0.002627253 0.005743972 -0.002262841 -0.000038931 0.001505481 0.007152618 -0.001285551 -0.002127630 -0.005993950 -0.001957235 -0.005935449 0.001285921 0.001778208 -0.000970920 -0.006426194 -0.005588777 -0.007618532 0.002999221 -0.000375256 0.006132135 0.006868736 -0.000377507 0.009183079 0.001325014 0.000045822 0.001928135 0.009313483 -0.000241922 -0.000416221 -0.007973591 -0.005534416 0.004433429 0.000667186 -0.001574674 0.000032832 0.006893392 0.008616748 -0.004955042 -0.001253154 0.000070705 0.000203618 0.008398972 0.006009311 -0.006116926 -0.000372921 -0.000572126 -0.001113463 -0.009479360 -0.001139879 -0.000735409 -0.008183784 -0.006738584 0.005027766 -0.000015460 0.000948164 0.001134548 0.007510170 0.006237737 -0.004443803 -0.000314730 0.003943378 0.006347775 -0.001930583 -0.010049645 -0.005544765 -0.003098435 0.038718244 0.006759748 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -855.597865179846 -855.598304623571 -0.000439443726 -855.598306175203 -0.000001551632 -855.598212719880 0.000093455323 -855.598202407613 0.000010312267 -855.598214387197 -0.000011979584 -855.598214607791 -0.000000220594 -855.598214650136 -0.000000042345 -855.598214650588 -0.000000000452 -855.598214650738 -0.000000000150 -855.598214650715 0.000000000024 -855.598214651 11 8.509215468554e+02 -4.633227229421e+03 1.604661307290e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237346 IEndB= 237346 NGot= 402653184 MDV= 402504571 LenX= 402504571 LenY= 402432306 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 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 -18.809035 -18.767559 -10.037969 -9.917061 -9.896003 -9.892136 -9.889457 -9.888951 -9.888614 -9.888371 -9.887490 -9.885976 -9.885657 -9.885295 -9.884748 -9.884719 -9.884448 -9.884356 -9.883520 -9.877283 -1.015086 -0.935379 -0.737830 -0.731228 -0.722826 -0.711274 -0.696158 -0.678393 -0.657134 -0.633882 -0.608350 -0.584471 -0.559037 -0.535070 -0.521035 -0.516339 -0.509017 -0.508835 -0.507166 -0.482090 -0.442316 -0.438783 -0.424837 -0.418014 -0.410297 -0.409953 -0.394927 -0.392301 -0.380209 -0.374304 -0.372290 -0.363448 -0.360232 -0.355518 -0.349368 -0.346734 -0.338858 -0.333179 -0.325562 -0.320913 -0.314784 -0.308302 -0.303056 -0.299775 -0.295054 -0.290161 -0.284860 -0.283002 -0.280480 -0.278305 -0.276545 -0.275183 -0.273181 -0.271054 -0.270532 -0.269075 -0.255544 -0.233110 -0.201008 -0.050640 -0.006864 0.038743 0.079792 0.084359 0.085755 0.089081 0.092738 0.098564 0.107574 0.109913 0.111294 0.120073 0.122791 0.131109 0.135159 0.137639 0.141655 0.147341 0.152477 0.152930 0.154687 0.155593 0.158584 0.163003 0.167199 0.173295 0.175080 0.176525 0.179512 0.181597 0.183120 0.188723 0.189052 0.192154 0.194847 0.197231 0.198147 0.199556 0.203853 0.209743 0.219388 0.222499 0.226658 0.231699 0.234857 0.235296 0.238347 0.240129 0.242520 0.250119 0.251106 0.263035 0.270916 0.276006 0.276713 0.281378 0.291803 0.301301 0.302179 0.303681 0.306317 0.308816 0.312705 0.314033 0.325185 0.331366 0.334181 0.335035 0.342640 0.354186 0.355516 0.367219 0.371040 0.377665 0.380286 0.382880 0.385103 0.393482 0.404652 0.414701 0.424129 0.429560 0.435836 0.438256 0.445807 0.456567 0.466435 0.472165 0.480770 0.485337 0.494988 0.496995 0.502410 0.505367 0.508947 0.514927 0.524248 0.533190 0.539147 0.553099 0.562712 0.566517 0.594747 0.601660 0.618458 0.624965 0.651652 0.665309 0.692553 0.701208 0.747058 0.783789 0.804812 0.823030 0.831633 0.843433 0.857640 0.861872 0.879783 0.895894 0.913241 0.924386 0.936742 0.945204 0.960545 0.962638 0.971854 0.988294 0.988935 1.002088 1.005112 1.008568 1.010024 1.020481 1.025527 1.027430 1.045022 1.060010 1.083800 1.086180 1.091884 1.112850 1.123778 1.129303 1.137218 1.139439 1.158483 1.162236 1.169875 1.173629 1.175771 1.179985 1.182718 1.189939 1.214817 1.224292 1.248555 1.293120 1.329286 1.349123 1.357123 1.394502 1.417637 1.482212 1.487030 1.558184 1.568928 1.678089 22.390213 22.437016 22.505609 22.522901 22.549689 22.579253 22.594115 22.610125 22.634151 22.645595 22.661833 22.673349 22.676846 22.684548 22.686730 22.692896 22.694766 22.746221 41.452535 41.521849 29.116245 29.117225 15.957867 15.955908 15.958033 15.958101 15.955343 15.957579 15.957507 15.957560 15.958094 15.958106 15.958959 15.958305 15.958409 15.958234 15.958539 15.957401 15.958269 15.957761 2.510665 2.858900 1.354209 1.373356 1.342598 1.374022 1.403719 1.397492 1.446584 1.468596 1.488216 1.545124 1.595862 1.571252 1.551272 1.203728 1.240805 1.192295 1.277447 1.151199 1.653416 0.929900 0.864975 0.856978 2.208297 0.973675 1.053704 1.020002 1.095813 1.128583 1.086426 1.121781 1.269089 1.148660 1.240018 1.219306 1.838380 1.262573 1.381445 1.198436 1.137832 1.165604 1.315285 1.230558 1.284192 1.142588 1.188917 1.098613 1.220524 1.167514 1.181614 2.110061 1.161402 1.072575 1.010899 1.405188 1.546887 2.429858 1.218416 2.264674 1.395131 1.558504 1.090609 0.893897 0.967528 0.983614 1.020197 1.011136 1.030920 0.944054 1.068190 1.081291 1.063271 1.111716 1.207346 1.258512 2.018858 1.097546 1.254344 1.323186 1.063479 1.103821 1.160159 1.133103 1.212907 1.171482 1.510089 1.210191 1.038187 1.153093 0.892690 1.263121 1.235377 1.210085 1.134028 1.136145 1.153697 1.173655 1.338070 1.273134 1.359300 1.350623 1.404903 1.415889 1.509409 1.522548 1.543507 1.632376 1.544800 1.346665 1.368800 1.559563 1.241012 1.305265 1.227524 1.374508 1.409286 1.666753 1.383454 1.216658 1.151581 1.024753 1.187806 1.216554 1.368812 1.638043 1.539221 1.697155 1.679816 1.536549 1.576938 1.535200 1.564577 1.611066 1.752815 1.415031 1.876352 1.772822 2.110514 1.446614 2.290083 2.223432 2.183558 2.185631 1.606613 2.100987 2.280962 1.452440 2.149718 2.360555 2.661975 1.639893 3.036957 1.960535 2.690195 2.736610 2.002642 1.553945 2.207378 1.225646 2.194979 1.790951 1.733949 2.396591 2.455960 1.610213 2.599534 2.630189 1.926746 2.068477 2.380706 2.734135 2.586607 2.217413 2.931517 3.034757 2.968374 2.819698 2.772031 3.031405 3.017862 3.012754 2.945706 3.066640 3.088714 3.092638 2.427044 3.071806 3.104307 2.955963 2.759455 2.936811 2.958628 2.522261 3.043925 3.048435 2.729151 2.638893 2.550897 2.572056 2.592355 2.674213 2.626837 2.574396 2.551640 2.558350 2.594268 2.557461 2.674178 2.574607 2.590533 2.562789 2.580682 2.559979 2.614505 2.761707 2.693203 2.742366 2.819012 2.766534 2.791921 2.817136 2.787723 2.788827 2.830776 3.867377 3.750891 5.153845 57.404883 57.405224 57.416537 57.412960 57.415793 57.415472 57.411769 57.409893 57.403906 57.396565 57.390465 57.383016 57.380839 57.371768 57.376596 57.374740 57.371776 57.393936 105.854765 105.843191 8.509215468554D+02 PT3107.500S Sat Sep 2 17:22:16 2017 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|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|54 H 1S|2S 1.13229 0.85944 0.95189 0.86611 1.00659 1.21515 1.25758 0.18823 0.42538 0.49117 1.13248 0.85921 0.97496 0.83950 1.31044 1.06537 1.02350 0.43558 0.23992 0.33770 1.17427 0.81418 0.72465 0.60383 0.86784 0.89191 0.91287 0.05061 0.15738 0.19699 1.17427 0.81419 0.72499 0.60345 0.86670 0.89329 0.91325 0.05011 0.15717 0.19650 1.17427 0.81419 0.72486 0.60392 0.86828 0.89173 0.91334 0.05441 0.15685 0.19550 1.17426 0.81420 0.72536 0.60404 0.86645 0.89218 0.91603 0.05189 0.14877 0.20118 1.17426 0.81419 0.72524 0.60384 0.86980 0.89169 0.91271 0.05331 0.14668 0.19811 1.17426 0.81419 0.72428 0.60695 0.86586 0.89383 0.91394 0.04715 0.15253 0.18556 1.17428 0.81420 0.72681 0.59864 0.86546 0.89151 0.91326 0.04549 0.15455 0.20146 1.17424 0.81423 0.72377 0.60521 0.85762 0.89643 0.92500 0.04603 0.13158 0.20382 1.17424 0.81417 0.72696 0.63229 0.87923 0.89436 0.91789 0.08463 0.16005 0.19052 1.17420 0.81417 0.72868 0.61784 0.85479 0.92091 0.93352 0.07563 0.16762 0.21540 1.17444 0.81402 0.75589 0.47016 0.90623 0.77005 0.91902 0.04488 0.23232 0.12739 1.17428 0.81421 0.72738 0.59614 0.88429 0.88028 0.90410 0.10233 0.11654 0.17215 1.17424 0.81418 0.72718 0.63199 0.89359 0.88605 0.91035 0.12781 0.12669 0.17444 1.17427 0.81422 0.72656 0.59689 0.88216 0.88577 0.90340 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35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.393816 -0.218671 -0.394529 -0.393926 -0.397333 -0.394364 -0.389841 -0.378565 -0.385661 -0.377936 -0.474330 -0.502755 -0.214404 -0.371705 -0.466520 -0.353056 -0.216956 -0.366897 0.156341 -0.698776 0.198046 0.194980 0.199224 0.196913 0.194591 0.201676 0.202031 0.203871 0.204574 0.196378 0.193098 0.196058 0.217726 0.200654 0.217250 0.218608 0.211018 0.204115 0.249088 0.248410 0.238566 0.195201 0.208894 0.205447 0.201003 0.191404 0.190053 0.238360 0.198905 0.199528 0.211317 0.211418 0.217236 0.378061 0.00000 -9.89214 -9.88946 -9.88895 -9.88861 -9.88837 -9.88749 -9.88598 -9.88566 -9.88529 -9.88475 -9.88472 -9.88445 -9.88436 -9.88352 -9.87728 -1.01509 -0.93538 -0.73783 -0.73123 -0.72283 -0.71127 -0.69616 -0.67839 -0.65713 -0.63388 -0.60835 -0.58447 -0.55904 -0.53507 -0.52104 -0.51634 -0.50902 -0.50884 -0.50717 -0.48209 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25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 54 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 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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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|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|54 H 1S|2S 1.13238 0.85936 0.95496 0.89086 1.00168 1.18538 1.25378 0.21523 0.42305 0.50171 1.13255 0.85916 0.97812 0.85271 1.28844 1.06651 1.01920 0.42780 0.26096 0.34532 1.17431 0.81421 0.72348 0.61926 0.86026 0.88345 0.90752 0.05387 0.15149 0.19720 1.17431 0.81421 0.72346 0.61917 0.85999 0.88401 0.90728 0.05341 0.15224 0.19536 1.17431 0.81421 0.72342 0.61971 0.85989 0.88435 0.90685 0.05475 0.15420 0.19348 1.17431 0.81421 0.72331 0.62067 0.85988 0.88298 0.90939 0.05367 0.14797 0.19885 1.17431 0.81421 0.72360 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0.08549 0.17248 1.17427 0.81436 0.72509 0.68387 0.87380 0.91386 0.91079 0.15146 0.22471 0.22220 0.51383 0.29200 0.51384 0.29185 0.51387 0.29282 0.51387 0.29303 0.51382 0.29384 0.51384 0.29152 0.51361 0.28985 0.51362 0.29007 0.51398 0.29146 0.51363 0.29592 0.51368 0.29515 0.51368 0.29493 0.51369 0.27627 0.51411 0.29173 0.51230 0.27044 0.51219 0.26946 0.51377 0.28072 0.51050 0.29436 0.50582 0.24217 0.50599 0.24171 0.51608 0.25981 0.51386 0.29579 0.51329 0.28084 0.51371 0.28273 0.51038 0.29542 0.51362 0.29811 0.51323 0.30201 0.51606 0.25944 0.51410 0.29157 0.51408 0.28998 0.51092 0.27945 0.51092 0.27949 0.51138 0.27340 0.47367 0.15144 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.418382 -0.230769 -0.385055 -0.383440 -0.385157 -0.385249 -0.374874 -0.368653 -0.378883 -0.376249 -0.458963 -0.487793 -0.202537 -0.366256 -0.455591 -0.342537 -0.201379 -0.356766 0.170658 -0.694402 0.194170 0.194312 0.193313 0.193101 0.192342 0.194643 0.196539 0.196307 0.194558 0.190451 0.191173 0.191388 0.210038 0.194160 0.217260 0.218343 0.205518 0.195135 0.252010 0.252298 0.224110 0.190354 0.205872 0.203560 0.194201 0.188270 0.184760 0.224506 0.194331 0.195939 0.209625 0.209585 0.215221 0.374887 0.00000 2.62825405e-01 5.32135370e-01 2.34828712e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6680 1.3526 0.5969 1.6223 -133.3708 -131.6055 -124.8451 -10.4581 -6.5964 -2.5107 -3.4303 -1.6650 5.0953 -10.4581 -6.5964 -2.5107 -103.3754 -11.7846 3.9928 -14.8906 121.3178 39.7916 -16.7807 -5.2764 -0.9258 25.8188 -33395.6659 -1547.3383 -295.6343 -1502.4346 -576.2802 -3.8679 -4.0757 -39.2004 15.5541 -6450.8220 -5876.8748 -303.4995 -212.0726 2.4501 -57.7185 0 -855.5982147 2.63E-9 4.451E-5 -2.55033,-1.2379191,3.7882491,-7.7753218,-4.9042885,-1.8666605 C01 [X(C18H34O2)] 0.2628254 0.5321354 0.2348287 @ 0.000121703 -0.000083816 0.000013723 -0.000072678 -0.000244826 -0.000107417 -0.000012946 -0.000032405 -0.000015329 0.000046481 -0.000029031 -0.000012571 -0.000047749 0.000011742 0.000009888 0.000025351 0.000049984 0.000032840 0.000024049 0.000029646 0.000027977 -0.000093125 0.000008609 -0.000010229 -0.000019568 -0.000007616 -0.000031267 0.000046656 -0.000073130 -0.000014731 0.000031311 0.000027490 0.000033920 0.000095830 -0.000078955 0.000028096 -0.000000092 -0.000024258 -0.000058370 -0.000009303 0.000017652 0.000000952 -0.000035233 0.000004601 -0.000020277 0.000017079 0.000015848 -0.000001686 0.000006917 -0.000003022 0.000068409 -0.000000770 -0.000008153 0.000002397 -0.000045507 0.000366006 0.000075828 -0.000000732 0.000020099 -0.000006219 -0.000001243 -0.000006141 -0.000005363 0.000002519 0.000001863 0.000005694 -0.000000095 0.000020539 -0.000005264 -0.000003014 0.000003549 0.000013010 0.000013548 0.000003122 0.000005551 0.000003699 0.000013518 -0.000001861 -0.000010767 -0.000020448 0.000006300 0.000000301 -0.000015831 -0.000027674 -0.000000635 -0.000011836 -0.000018666 -0.000002790 -0.000021021 0.000002229 0.000008523 0.000000088 0.000009645 0.000012177 0.000011355 -0.000008849 0.000002847 0.000010490 0.000005291 0.000004718 0.000007931 0.000022991 -0.000010757 0.000010728 -0.000000250 -0.000019198 0.000015448 0.000000705 0.000002696 -0.000011745 -0.000016606 -0.000014346 -0.000004350 0.000018924 -0.000014296 0.000050367 -0.000003539 -0.000025108 0.000022659 -0.000009101 0.000006812 -0.000001250 0.000032586 -0.000003157 0.000003020 -0.000015178 0.000004064 -0.000003255 0.000001639 -0.000009907 0.000002262 0.000020045 0.000021224 0.000000382 -0.000006131 0.000001371 0.000004966 0.000013169 0.000007191 -0.000015389 0.000005847 -0.000006842 -0.000005852 -0.000021357 -0.000007576 -0.000004712 -0.000014356 -0.000011144 0.000006317 -0.000005465 -0.000002827 0.000001088 0.000012394 0.000002939 -0.000015299 -0.000005134 0.000008097 0.000007440 -0.000004348 -0.000036697 -0.000026470 -0.000022809 248.19139999999987 AuxInfo=1/0/N:20,18,16,14,15,17,13,11,9,7,5,3,4,6,8,10,12,19,1,2/CRV:6.3,7.3,18.3,20.1/rA:54OO1CCCCCCCCCCC3CCCC3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;;s14;s14;s13s15;s16;s1s2s12;s18;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s20;s20;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2155 CBGUSER 000151512 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C18H34O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 248.19139999999987 0 1 AuxInfo=1/0/N:20,18,16,14,15,17,13,11,9,7,5,3,4,6,8,10,12,19,1,2/CRV:6.3,7.3,18.3,20.1/rA:54OO1CCCCCCCCCCC3CCCC3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;;s14;s14;s13s15;s16;s1s2s12;s18;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s20;s20;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24414.inp" -scrdir="/scratch/" chk=000151512-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 000151512 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000366 0.000047 0.173067 0.023361 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.007735e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1322.0461261663 268 616 268 79 79 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 54 54 54 1.00e+00 60 F C18H34O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19139999999987 AuxInfo=1/0/N:20,18,16,14,15,17,13,11,9,7,5,3,4,6,8,10,12,19,1,2/CRV:6.3,7.3,18.3,20.1/rA:54OO1CCCCCCCCCCC3CCCC3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;;s14;s14;s13s15;s16;s1s2s12;s18;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s20;s20;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9414217 0.0378583 0.0366715 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= 17766 NPrTT= 87258 LenC2= 11170 LenP2D= 34089. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 1.18D-03 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 234 234 234 235 235 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -855.013613228917 -855.102576249060 -0.088963020143 -855.428914197458 -0.326337948398 -853.903338361746 1.525575835712 -855.427008806856 -1.523670445110 -855.596789529544 -0.169780722688 -855.597454038650 -0.000664509106 -855.598255087881 -0.000801049231 -855.598281713225 -0.000026625344 -855.598197032195 0.000084681030 -855.598196643806 0.000000388389 -855.598197261353 -0.000000617547 -855.598197297233 -0.000000035880 -855.598197318958 -0.000000021725 -855.598197321877 -0.000000002919 -855.598197322000 -0.000000000123 -855.598197322010 -0.000000000010 -855.598197322 17 8.509216240236e+02 -4.633227290882e+03 1.604661343370e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=659646911. IVT= 239410 IEndB= 239410 NGot= 2818572288 MDV= 2168657798 LenX= 2168657798 LenY= 2168585533 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= 36046 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= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 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= 2818571476 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=659423319. 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 1.49D-14 1.00D-09 XBig12= 2.24D+02 7.94D+00. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 1.49D-14 1.00D-09 XBig12= 7.96D+01 3.25D+00. 162 vectors produced by pass 2 Test12= 1.49D-14 1.00D-09 XBig12= 1.48D-01 5.28D-02. 159 vectors produced by pass 3 Test12= 1.49D-14 1.00D-09 XBig12= 8.76D-05 1.24D-03. 60 vectors produced by pass 4 Test12= 1.49D-14 1.00D-09 XBig12= 4.80D-09 8.41D-06. 4 vectors produced by pass 5 Test12= 1.49D-14 1.00D-09 XBig12= 4.91D-13 9.36D-08. 1 vectors produced by pass 6 Test12= 1.49D-14 1.00D-09 XBig12= 2.31D-16 1.20D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 710 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 208.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 284.084 8.648 178.901 -3.916 4.411 161.205 339.554 12.452 303.336 -17.304 12.128 292.946 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2957.600S Sat Sep 2 17:26:27 2017 -18.80903 -18.76756 -10.03797 -9.91706 -9.89600 -9.89213 -9.88946 -9.88895 -9.88861 -9.88837 -9.88749 -9.88597 -9.88566 -9.88529 -9.88475 -9.88472 -9.88445 -9.88435 -9.88352 -9.87728 -1.01509 -0.93538 -0.73783 -0.73123 -0.72283 -0.71127 -0.69616 -0.67839 -0.65713 -0.63388 -0.60835 -0.58447 -0.55904 -0.53507 -0.52104 -0.51634 -0.50902 -0.50883 -0.50717 -0.48209 -0.44232 -0.43878 -0.42484 -0.41801 -0.41030 -0.40995 -0.39493 -0.39230 -0.38021 -0.37430 -0.37229 -0.36345 -0.36023 -0.35552 -0.34937 -0.34673 -0.33886 -0.33318 -0.32556 -0.32091 -0.31478 -0.30830 -0.30306 -0.29977 -0.29505 -0.29016 -0.28486 -0.28300 -0.28048 -0.27831 -0.27654 -0.27518 -0.27318 -0.27105 -0.27053 -0.26908 -0.25554 -0.23311 -0.20101 -0.05064 -0.00687 0.03874 0.07979 0.08436 0.08576 0.08908 0.09274 0.09857 0.10758 0.10991 0.11129 0.12007 0.12279 0.13111 0.13516 0.13764 0.14166 0.14734 0.15248 0.15293 0.15469 0.15560 0.15858 0.16301 0.16720 0.17330 0.17508 0.17653 0.17951 0.18160 0.18312 0.18872 0.18905 0.19215 0.19485 0.19723 0.19815 0.19956 0.20385 0.20974 0.21939 0.22250 0.22666 0.23170 0.23486 0.23530 0.23835 0.24013 0.24252 0.25012 0.25111 0.26304 0.27092 0.27601 0.27671 0.28138 0.29180 0.30130 0.30218 0.30368 0.30632 0.30882 0.31271 0.31403 0.32518 0.33137 0.33418 0.33503 0.34264 0.35419 0.35552 0.36722 0.37104 0.37767 0.38029 0.38288 0.38510 0.39348 0.40465 0.41470 0.42413 0.42956 0.43584 0.43826 0.44581 0.45657 0.46644 0.47217 0.48077 0.48534 0.49499 0.49700 0.50241 0.50537 0.50895 0.51493 0.52425 0.53319 0.53915 0.55310 0.56272 0.56652 0.59475 0.60166 0.61846 0.62496 0.65165 0.66531 0.69256 0.70121 0.74706 0.78379 0.80481 0.82303 0.83163 0.84343 0.85764 0.86187 0.87978 0.89589 0.91324 0.92439 0.93675 0.94521 0.96055 0.96264 0.97185 0.98830 0.98894 1.00209 1.00511 1.00857 1.01003 1.02048 1.02553 1.02743 1.04502 1.06001 1.08380 1.08618 1.09188 1.11285 1.12378 1.12930 1.13722 1.13944 1.15848 1.16224 1.16988 1.17363 1.17577 1.17998 1.18272 1.18994 1.21482 1.22429 1.24856 1.29312 1.32929 1.34912 1.35712 1.39450 1.41764 1.48221 1.48703 1.55818 1.56893 1.67809 22.39021 22.43702 22.50561 22.52290 22.54969 22.57925 22.59411 22.61013 22.63415 22.64560 22.66183 22.67335 22.67685 22.68455 22.68673 22.69290 22.69477 22.74622 41.45254 41.52185 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.418383 -0.230769 -0.385041 -0.383429 -0.385147 -0.385236 -0.374868 -0.368638 -0.378866 -0.376236 -0.458979 -0.487792 -0.202515 -0.366256 -0.455553 -0.342525 -0.201419 -0.356754 0.170658 -0.694420 0.194165 0.194304 0.193305 0.193096 0.192339 0.194635 0.196530 0.196302 0.194556 0.190446 0.191168 0.191379 0.210034 0.194156 0.217258 0.218337 0.205518 0.195136 0.252008 0.252295 0.224105 0.190353 0.205869 0.203552 0.194196 0.188266 0.184757 0.224514 0.194326 0.195935 0.209629 0.209588 0.215226 0.374887 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 O O C C C C C C C C C C C C C C C C C C -0.043496 -0.230769 0.003428 0.002973 0.001827 0.007596 0.010134 0.013909 0.025323 0.059358 -0.058325 0.016511 0.021591 0.029965 -0.057806 0.030498 0.023094 0.033507 0.170658 -0.059977 0.00000 2.65850722e-01 5.27150600e-01 2.42592003e-01 2.84083933e+02 8.64763725e+00 1.78901097e+02 -3.91568162e+00 4.41101422e+00 1.61205353e+02 -8.5044 -2.2380 -0.0021 -0.0003 0.0015 6.6153 9.2783 11.7343 20.9504 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.7499 11.5556 18.9664 26.4953 36.1597 39.8190 48.3762 56.8124 66.6529 77.9053 86.7457 91.6843 112.8326 117.6517 119.1755 126.7529 133.7756 146.9214 148.7292 158.1146 179.0108 210.9037 232.3226 246.1694 270.8964 318.4967 340.3208 350.5703 412.9799 428.6356 463.9391 483.6833 498.7887 500.8757 541.7280 588.2055 636.9025 718.9215 721.6405 723.6836 728.2683 746.3128 750.3052 779.5440 801.8530 827.9678 840.3602 856.3065 883.6350 891.1595 934.9950 952.8380 974.6129 980.5788 985.0517 997.5430 1001.6880 1015.8257 1022.7638 1030.3414 1041.4510 1053.1249 1065.4328 1069.1438 1076.5075 1081.4403 1082.9795 1083.0725 1102.8244 1107.1898 1113.2094 1115.8219 1165.5075 1191.3542 1197.8698 1202.3359 1219.7345 1224.9567 1233.6809 1244.3070 1246.5450 1252.6372 1264.9612 1267.6451 1276.7046 1280.4907 1282.3939 1284.5381 1285.7522 1288.6428 1292.8500 1292.9500 1293.9005 1298.9407 1311.1977 1324.8860 1336.0799 1344.8369 1349.1052 1352.6416 1354.4871 1357.6738 1372.1404 1387.5873 1436.5398 1456.4928 1456.9098 1459.9458 1461.0393 1463.2514 1463.8871 1464.8244 1469.6299 1470.8605 1477.1976 1477.8552 1479.4912 1483.8798 1487.4392 1488.0186 1670.6797 1685.1861 2947.1719 2948.2056 2948.4892 2949.2966 2950.7984 2951.5650 2952.4386 2956.7077 2962.9436 2963.0481 2966.6810 2969.7052 2971.7581 2982.2961 2985.4715 2986.3695 2991.0184 2992.2233 2995.0208 3000.7791 3005.4328 3008.8048 3020.6757 3021.1180 3029.2585 3035.6837 3040.8792 3043.2527 3059.1792 3061.1142 3068.5399 3069.5291 3070.3773 3511.4822 7.3587 4.7291 4.2590 4.2729 1.8901 2.3494 2.2163 3.1837 2.2108 2.4782 2.7155 2.4858 2.2287 2.2721 2.5850 2.0681 3.2682 2.0540 2.1431 2.2939 3.5961 2.9846 1.1146 3.3486 4.2954 3.4421 3.4341 3.0649 3.3841 3.4454 2.8656 3.1453 2.1069 2.4946 2.4848 4.6588 1.3162 1.0603 1.0751 1.0690 1.1112 1.1670 1.1456 1.2697 1.5543 1.3410 1.3685 4.8529 1.5472 1.6009 1.4638 1.2769 1.1100 3.8299 4.2590 1.9991 2.4923 3.2015 1.4770 2.7742 3.1913 2.8785 1.4169 2.6311 2.2988 2.1316 2.3062 2.1912 2.4370 3.5222 2.2241 1.4495 2.1054 1.6870 1.3638 1.3882 1.4240 1.3224 1.3106 1.3870 1.3215 1.2518 1.3619 1.2200 1.0852 1.1071 1.2452 1.0709 1.1253 1.1035 1.1167 1.1619 1.2795 1.2125 1.3647 1.3968 1.4684 1.5039 1.5910 1.6363 1.6675 1.6459 1.8358 1.2141 1.0847 1.0840 1.0850 1.0760 1.0703 1.0698 1.0647 1.0814 1.0753 1.0950 1.0427 1.0992 1.0755 1.1005 1.0860 1.1007 8.2533 6.6028 1.0606 1.0605 1.0602 1.0595 1.0594 1.0594 1.0587 1.0597 1.0596 1.0599 1.0598 1.0581 1.0377 1.0963 1.0614 1.0975 1.0968 1.0994 1.0596 1.0994 1.0973 1.1009 1.1033 1.1025 1.1003 1.1038 1.1035 1.1038 1.0943 1.1031 1.0979 1.0906 1.0992 1.0639 0.0001 0.0004 0.0009 0.0018 0.0015 0.0022 0.0031 0.0061 0.0058 0.0089 0.0120 0.0123 0.0167 0.0185 0.0216 0.0196 0.0345 0.0261 0.0279 0.0338 0.0679 0.0782 0.0354 0.1196 0.1857 0.2057 0.2343 0.2219 0.3401 0.3730 0.3634 0.4335 0.3088 0.3687 0.4296 0.9497 0.3146 0.3229 0.3299 0.3298 0.3472 0.3830 0.3800 0.4546 0.5888 0.5416 0.5694 2.0966 0.7118 0.7491 0.7540 0.6831 0.6212 2.1697 2.4349 1.1720 1.4734 1.9465 0.9103 1.7352 2.0394 1.8810 0.9476 1.7720 1.5696 1.4688 1.5936 1.5144 1.7463 2.5440 1.6239 1.0633 1.6851 1.4107 1.1529 1.1823 1.2482 1.1691 1.1752 1.2653 1.2099 1.1573 1.2840 1.1550 1.0421 1.0695 1.2065 1.0411 1.0960 1.0797 1.0998 1.1444 1.2621 1.2054 1.3823 1.4445 1.5444 1.6025 1.7061 1.7639 1.8025 1.7875 2.0364 1.3773 1.3189 1.3548 1.3568 1.3512 1.3462 1.3496 1.3443 1.3671 1.3684 1.3958 1.3405 1.4144 1.3870 1.4277 1.4156 1.4359 13.5726 11.0478 5.4279 5.4307 5.4303 5.4298 5.4346 5.4378 5.4373 5.4584 5.4808 5.4825 5.4956 5.4981 5.3996 5.7448 5.5738 5.7668 5.7810 5.7996 5.6001 5.8328 5.8395 5.8721 5.9312 5.9290 5.9488 5.9930 6.0122 6.0232 6.0340 6.0903 6.0908 6.0542 6.1054 7.7293 1.1073 0.0867 0.0465 0.1574 0.0239 0.0172 0.0153 0.1794 0.1703 0.0417 0.1832 0.0778 0.0976 0.0839 0.4246 0.0307 0.2412 0.0716 0.0128 0.0695 0.3710 1.6736 0.0047 0.3762 2.1806 1.9529 0.6130 1.4834 1.8667 7.9520 4.1336 5.6053 22.6257 21.6834 0.8302 14.1169 128.4543 15.8290 5.2540 10.8612 6.9214 0.4883 0.2824 3.9520 0.3938 1.4799 2.1871 1.3116 5.6490 1.3024 0.1524 1.8915 46.4725 29.4077 10.3044 12.3858 3.2288 69.1498 3.4336 82.3852 33.8208 24.7383 19.7487 30.4168 2.1467 0.0717 0.1241 2.6183 5.2606 16.5104 5.1382 0.8990 1.0623 0.0861 20.0087 18.0684 0.2156 2.4078 0.8591 1.4572 0.1741 0.5192 4.6418 1.0822 0.1916 0.2618 7.9387 0.2964 2.3670 1.4133 0.0636 2.0303 3.2697 0.5798 7.5550 12.4808 3.4151 3.3673 4.3795 0.5839 1.8370 2.6584 31.0219 11.2515 27.8987 1.7640 3.0989 0.0104 0.6810 0.2961 0.3081 0.7958 1.6131 0.3096 12.2715 5.6073 3.7668 0.3959 20.2650 34.1637 208.6494 0.0179 12.0361 13.5836 8.4119 7.8190 11.6942 0.9503 13.3985 0.4752 32.3907 3.8645 206.1186 128.4360 31.3169 0.4756 5.3845 2.0950 2.8037 1.5553 40.6139 5.7495 3.7557 1.2721 1.9484 2.3729 2.3409 8.3056 90.1427 194.3159 4.0732 91.3940 36.2708 150.6639 59.5384 17.6879 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.07 0.18 -0.23 -0.05 -0.14 0.47 0.01 -0.05 -0.03 0.02 -0.02 -0.06 0.01 -0.05 -0.05 0.01 -0.02 -0.02 0.01 -0.06 -0.04 0.03 0.02 -0.08 0.01 -0.06 -0.05 0.02 0.01 0.00 0.01 -0.05 -0.05 0.05 0.08 -0.09 0.01 -0.05 -0.05 -0.03 0.02 0.02 0.00 -0.01 -0.03 -0.04 0.03 0.04 0.00 -0.02 -0.04 -0.08 0.06 0.09 0.02 0.02 0.08 -0.09 0.08 0.11 0.00 -0.10 -0.02 0.00 -0.03 0.02 0.03 -0.05 -0.12 0.04 0.04 -0.07 0.03 -0.02 -0.06 0.01 -0.06 -0.08 0.00 0.02 0.06 0.00 -0.10 0.00 0.00 -0.08 -0.04 0.00 -0.05 -0.02 0.06 0.12 -0.10 0.04 -0.02 -0.17 0.01 -0.06 -0.05 0.02 -0.05 -0.05 0.00 -0.10 0.02 0.00 0.07 0.11 0.01 -0.05 -0.05 0.01 -0.06 -0.06 0.12 0.24 -0.13 0.02 0.00 -0.25 0.01 -0.08 -0.05 -0.03 0.06 0.02 -0.05 -0.01 0.05 0.00 -0.06 -0.03 0.01 0.01 -0.06 -0.04 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