Gaussian 09 GINC-KIMIK2077 CBGUSER 000102281 EM64L-G09RevD.01 27-Jul-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 296.2341999999998 0 1 AuxInfo=1/0/N:24,22,21,20,10,9,17,18,13,15,11,6,4,8,7,3,5,12,16,14,19,23,1,2/CRV:3.3,4.3,7.3,8.3,10.3,11.3,14.3,15.3,18.3,19.3,22.3,24.1/rA:58OO1CCCCC3C3CCC3C3CCC3C3C3C3CC3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3;s4s7;;s9;s6;s5;;;s11s13;s12s14;s9;s13s17;s14;s10;s20;s21;s1s2s19;s22;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s10;s10;s12;s11;s13;s13;s14;s14;s15;s16;s17;s18;s19;s19;s20;s21;s22;s22;s24;s24;s24;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27003.inp" -scrdir="/scratch/" chk=000102281.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 000102281 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 16 16 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 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 1 2 3 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 9 9 9 9 10 10 10 11 11 12 12 13 13 13 13 14 14 14 14 15 16 17 17 18 19 19 19 20 20 21 21 22 22 22 24 24 24 23 58 23 5 7 25 26 6 8 27 28 12 29 30 11 31 32 8 33 34 10 17 35 36 20 37 38 15 40 16 39 15 18 41 42 16 19 43 44 45 46 18 47 48 23 49 50 21 51 22 52 24 53 54 55 56 57 1.3583 0.981 1.2214 1.5334 1.503 1.0973 1.0979 1.5328 1.5028 1.0968 1.0977 1.5028 1.0957 1.0971 1.5027 1.0977 1.0966 1.3414 1.0871 1.0872 1.5336 1.5025 1.0966 1.0973 1.5045 1.0974 1.0969 1.3413 1.0872 1.3413 1.0872 1.5007 1.5005 1.0966 1.0967 1.5027 1.5297 1.097 1.0964 1.0879 1.0868 1.3415 1.0872 1.086 1.5111 1.0955 1.0973 1.3417 1.0862 1.5041 1.0886 1.523 1.0967 1.0965 1.0947 1.095 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 5 5 5 7 7 25 6 6 6 8 8 27 3 3 3 12 12 29 4 4 4 11 11 31 3 3 8 4 4 7 10 10 10 17 17 35 9 9 9 20 20 37 6 6 15 5 5 16 15 15 15 18 18 41 16 16 16 19 19 43 11 11 13 12 12 14 9 9 18 13 13 17 14 14 14 23 23 49 10 10 21 20 20 22 21 21 21 24 24 53 1 1 2 22 22 22 55 55 56 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 58 7 25 26 25 26 26 8 27 28 27 28 28 12 29 30 29 30 30 11 31 32 31 32 32 8 33 33 7 34 34 17 35 36 35 36 36 20 37 38 37 38 38 15 40 40 16 39 39 18 41 42 41 42 42 19 43 44 43 44 44 13 45 45 14 46 46 18 47 47 17 48 48 23 49 50 49 50 50 21 51 51 22 52 52 24 53 54 53 54 54 2 19 19 55 56 57 56 57 57 111.8832 112.84 109.6584 109.3496 108.1761 110.2789 106.3232 113.5384 108.8593 109.1459 108.3257 110.4357 106.2652 112.401 109.3102 109.7624 110.2554 108.3706 106.5688 113.0593 109.2101 108.9918 110.524 108.4476 106.3757 123.7301 116.6859 119.5802 123.693 116.7274 119.5747 112.5443 108.9767 109.6026 108.3324 110.7485 106.4267 112.9294 109.5434 108.694 110.8262 108.1205 106.4901 123.6731 116.7435 119.5832 124.0266 116.5209 119.4494 111.2676 110.9988 108.3883 108.4079 111.0378 106.652 112.6753 110.6547 108.2842 109.4105 108.9128 106.7052 123.7332 119.324 116.9409 123.3873 119.6159 116.9953 123.8569 116.6305 119.5097 123.5016 117.147 119.3231 113.6462 109.773 108.9289 107.6353 108.7573 107.9452 123.7055 116.034 120.2511 127.1087 118.2323 114.6589 116.8786 107.919 107.9761 108.4551 108.4891 106.6798 123.5709 109.9116 126.5109 111.2648 110.0323 111.3602 107.7375 108.5786 107.7298 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 58 58 7 7 7 25 25 25 26 26 26 5 5 25 25 26 26 8 8 8 27 27 27 28 28 28 6 6 27 27 28 28 3 3 29 29 30 30 4 4 31 31 32 32 3 3 33 33 17 17 17 35 35 35 36 36 36 10 10 35 35 36 36 9 9 37 37 38 38 6 6 40 40 5 5 39 39 18 18 41 41 42 42 15 15 41 41 42 42 19 19 43 43 44 44 16 16 16 43 43 43 44 44 44 9 9 47 47 14 14 49 49 50 50 10 10 51 51 20 20 20 52 52 52 21 21 21 53 53 53 54 54 54 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 19 19 19 19 19 19 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 12 12 12 12 12 12 11 11 11 11 11 11 8 8 8 8 10 10 10 10 10 10 10 10 10 17 17 17 17 17 17 20 20 20 20 20 20 15 15 15 15 16 16 16 16 15 15 15 15 15 15 18 18 18 18 18 18 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 18 18 18 18 23 23 23 23 23 23 21 21 21 21 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 2 19 12 29 30 12 29 30 12 29 30 8 33 8 33 8 33 11 31 32 11 31 32 11 31 32 7 34 7 34 7 34 16 39 16 39 16 39 15 40 15 40 15 40 4 34 4 34 20 37 38 20 37 38 20 37 38 18 47 18 47 18 47 21 51 21 51 21 51 13 45 13 45 14 46 14 46 11 45 11 45 11 45 17 48 17 48 17 48 12 46 12 46 12 46 23 49 50 23 49 50 23 49 50 13 48 13 48 1 2 1 2 1 2 22 52 22 52 24 53 54 24 53 54 55 56 57 55 56 57 55 56 57 -0.1094 -179.2277 -178.365 -55.5987 60.9505 60.9787 -176.255 -59.7058 -55.2379 67.5284 -175.9225 116.1963 -64.5125 -122.3045 56.9867 -6.4126 172.8786 -58.1747 65.3187 -178.8536 -178.919 -55.4256 60.4021 65.4933 -171.0133 -55.1856 117.4249 -63.3863 -121.5308 57.658 -5.5368 173.6519 117.4714 -61.8774 -4.7613 175.8899 -121.0461 59.6051 116.924 -62.8875 -5.8419 174.3466 -122.0882 58.1003 178.7581 -0.4088 -0.5137 -179.6806 -62.4692 61.5725 177.5544 177.3404 -58.6179 57.364 61.2426 -174.7157 -58.7338 116.2398 -64.384 -123.1987 56.1775 -6.8332 172.543 121.4261 -59.6904 -1.9082 176.9753 -118.2689 60.6147 -179.7738 0.7456 0.0326 -179.448 -178.6552 0.885 0.6757 -179.7841 119.9577 -60.5502 -0.8638 178.6282 -117.6754 61.8167 119.9252 -62.0254 -117.7435 60.3059 -0.898 177.1514 120.1239 -59.4275 -2.7241 177.7244 -119.3448 61.1037 -62.1178 177.2949 59.2988 61.4236 -59.1636 -177.1598 177.7122 57.125 -60.8712 178.3762 0.367 -0.9831 -178.9923 152.4536 -26.6323 -85.7633 95.1507 30.9413 -148.1447 179.2073 -0.6951 0.3687 -179.5338 -0.0027 122.4696 -122.5661 179.9027 -57.625 57.3393 -60.8048 179.8636 60.4808 177.0011 57.6695 -61.7133 61.4927 -57.839 -177.2218 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 300 348 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 58 58 58 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= 22578 NPrTT= 112234 LenC2= 19602 LenP2D= 58260. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 1.89D-03 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 300 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00155 0.00328 0.00361 0.00386 0.00432 0.00470 0.00489 0.00595 0.00711 0.00719 0.00730 0.00738 0.00744 0.00794 0.01419 0.01467 0.01598 0.01605 0.01608 0.01612 0.01624 0.01641 0.01673 0.01698 0.02237 0.02364 0.02568 0.02867 0.03097 0.03377 0.03621 0.03777 0.03816 0.03972 0.04092 0.04147 0.04290 0.04388 0.04597 0.05035 0.05224 0.05307 0.05373 0.05390 0.05437 0.05469 0.05483 0.05495 0.05564 0.05642 0.05719 0.05996 0.06386 0.06693 0.07677 0.09085 0.09182 0.09272 0.09305 0.09414 0.09439 0.09454 0.09540 0.09771 0.10013 0.12734 0.12813 0.12847 0.12893 0.12951 0.13023 0.13096 0.13233 0.13481 0.14261 0.15677 0.15904 0.15965 0.15990 0.15993 0.15996 0.15998 0.16001 0.16002 0.16005 0.16007 0.16048 0.16135 0.16229 0.20906 0.21650 0.21784 0.21901 0.21944 0.21964 0.21971 0.21981 0.21989 0.21998 0.22020 0.22050 0.22102 0.22357 0.22556 0.22979 0.24531 0.24817 0.26687 0.27827 0.28742 0.29158 0.29488 0.29764 0.30613 0.31241 0.31984 0.32029 0.32064 0.32074 0.32140 0.32164 0.32283 0.32383 0.32950 0.33416 0.33906 0.33939 0.33962 0.33975 0.33977 0.33995 0.33999 0.34012 0.34030 0.34034 0.34049 0.34050 0.34063 0.34065 0.34090 0.34109 0.34122 0.34163 0.34245 0.34289 0.34416 0.34433 0.34617 0.34987 0.35073 0.35088 0.35132 0.35147 0.35168 0.35183 0.35223 0.35436 0.35677 0.44036 0.50435 0.51389 0.56833 0.56903 0.56970 0.57227 0.64527 0.89973 1.19130 RFO step: Lambda=-1.31027894D-07. 1 2 3 0.00230321 0.00000386 0.00000000 0.00000134 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 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1.90415 1.92382 1.92376 1.90404 1.87229 1.95730 1.92236 1.92195 1.89789 1.88476 1.87741 2.18475 2.08144 2.01591 2.18106 2.07452 2.02738 2.18421 2.02508 2.07362 2.18614 2.01465 2.08131 1.95010 1.91672 1.95166 1.86926 1.90381 1.86870 2.18050 2.02088 2.08171 2.21207 2.06095 2.01014 2.01958 1.88886 1.89487 1.90919 1.90815 1.83408 2.12339 1.94629 2.21334 1.94362 1.92873 1.93707 1.88446 1.88443 1.88339 -0.01094 3.11280 3.11276 -1.02866 0.99304 0.98761 3.12937 -1.13212 -1.03392 1.10785 3.12954 2.08516 -1.03097 -2.09314 1.07391 -0.04134 3.12571 -1.16070 0.97686 2.99781 3.00510 -1.14052 0.88043 0.98502 3.12258 -1.13965 2.16635 -0.96408 -2.01883 1.13393 0.02379 -3.10664 2.10690 -1.00875 -0.02207 -3.13773 -2.07358 1.09396 2.04720 -1.06945 -0.08501 3.08153 -2.13019 1.03635 -3.11900 0.01114 -0.00350 3.12663 -1.12967 1.01510 3.03033 3.02788 -1.11055 0.90469 1.00751 -3.13091 -1.11568 2.07986 -1.03660 -2.09718 1.06954 -0.05516 3.11157 2.16725 -0.95875 0.02691 -3.09909 -2.01420 1.14299 -3.09106 -0.00180 0.02495 3.11421 -3.10802 0.01021 0.00709 3.12533 1.99534 -1.09567 -0.12629 3.06589 -2.17788 1.01430 1.98553 -1.10541 -2.18759 1.00466 -0.13610 3.05615 1.93208 -1.18672 -0.18411 2.98027 -2.25187 0.91251 -1.25628 2.95529 0.88338 0.87393 -1.19769 3.01359 2.90620 0.83459 -1.23732 -3.08867 0.00049 0.02715 3.11631 2.55127 -0.60930 -1.63229 1.49033 0.38451 -2.77605 -3.12946 0.00413 -0.00396 3.12963 0.02215 2.17108 -2.13018 -3.11165 -0.96271 1.01921 -1.07168 3.11709 1.02830 3.07331 0.97890 -1.10990 1.07367 -1.02075 -3.10954 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000077 0.000016 0.008954 0.002305 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.429363e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 1 2 3 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 9 9 9 9 10 10 10 11 11 12 12 13 13 13 13 14 14 14 14 15 16 17 17 18 19 19 19 20 20 21 21 22 22 22 24 24 24 23 58 23 5 7 25 26 6 8 27 28 12 29 30 11 31 32 8 33 34 10 17 35 36 20 37 38 15 40 16 39 15 18 41 42 16 19 43 44 45 46 18 47 48 23 49 50 21 51 22 52 24 53 54 55 56 57 1.4055 0.9965 1.2502 1.5613 1.514 1.1104 1.1069 1.5637 1.514 1.1105 1.1078 1.5131 1.107 1.1107 1.5143 1.1079 1.1099 1.3584 1.103 1.1032 1.5633 1.5139 1.1101 1.1085 1.5153 1.1081 1.1111 1.3585 1.1027 1.3588 1.1022 1.5219 1.5215 1.1085 1.1086 1.5158 1.5539 1.105 1.1077 1.1012 1.1027 1.3583 1.1027 1.1015 1.5173 1.1089 1.1034 1.3583 1.1009 1.5186 1.1029 1.5423 1.1112 1.1112 1.1054 1.1057 1.1065 -DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 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 23 5 5 5 7 7 25 6 6 6 8 8 27 3 3 3 12 12 29 4 4 4 11 11 31 3 3 8 4 4 7 10 10 10 17 17 35 9 9 9 20 20 37 6 6 15 5 5 16 15 15 15 18 18 41 16 16 16 19 19 43 11 11 13 12 12 14 9 9 18 13 13 17 14 14 14 23 23 49 10 10 21 20 20 22 21 21 21 24 24 53 1 1 2 22 22 22 55 55 56 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 58 7 25 26 25 26 26 8 27 28 27 28 28 12 29 30 29 30 30 11 31 32 31 32 32 8 33 33 7 34 34 17 35 36 35 36 36 20 37 38 37 38 38 15 40 40 16 39 39 18 41 42 41 42 42 19 43 44 43 44 44 13 45 45 14 46 46 18 47 47 17 48 48 23 49 50 49 50 50 21 51 51 22 52 52 24 53 54 53 54 54 2 19 19 55 56 57 56 57 57 109.0485 112.1061 108.2002 109.1928 110.2239 110.205 106.746 113.0764 107.6973 109.5581 109.6634 109.8894 106.7387 112.4132 109.057 108.1482 110.3528 109.8513 106.838 113.1583 109.1659 107.9083 109.7093 109.8356 106.855 125.1792 116.0348 118.7703 125.5415 115.7868 118.6685 113.0822 107.9385 109.3797 109.9012 109.6027 106.7276 113.2402 109.3961 107.6768 109.8452 109.8516 106.596 125.1319 116.0531 118.8 125.0139 116.3521 118.6181 110.8538 109.1089 110.2213 110.2255 109.0933 107.2706 112.1588 110.146 110.1142 108.7332 107.9878 107.5641 125.1869 119.2506 115.5006 124.9697 118.8583 116.1592 125.147 116.0275 118.8105 125.248 115.4377 119.2522 111.7287 109.8014 111.8149 107.1099 109.0895 107.0811 124.9385 115.7796 119.2762 126.7459 118.0872 115.1655 115.7224 108.2192 108.5686 109.3825 109.328 105.0865 121.6575 111.5362 126.7973 111.3625 110.5028 110.991 107.9689 107.9702 107.911 -DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 58 58 7 7 7 25 25 25 26 26 26 5 5 25 25 26 26 8 8 8 27 27 27 28 28 28 6 6 27 27 28 28 3 3 29 29 30 30 4 4 31 31 32 32 3 3 33 33 17 17 17 35 35 35 36 36 36 10 10 35 35 36 36 9 9 37 37 38 38 6 6 40 40 5 5 39 39 18 18 41 41 42 42 15 15 41 41 42 42 19 19 43 43 44 44 16 16 16 43 43 43 44 44 44 9 9 47 47 14 14 49 49 50 50 10 10 51 51 20 20 20 52 52 52 21 21 21 53 53 53 54 54 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 19 19 19 19 19 19 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 22 22 23 23 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 12 12 12 12 12 12 11 11 11 11 11 11 8 8 8 8 10 10 10 10 10 10 10 10 10 17 17 17 17 17 17 20 20 20 20 20 20 15 15 15 15 16 16 16 16 15 15 15 15 15 15 18 18 18 18 18 18 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 18 18 18 18 23 23 23 23 23 23 21 21 21 21 22 22 22 22 22 22 24 24 24 24 24 24 24 24 2 19 12 29 30 12 29 30 12 29 30 8 33 8 33 8 33 11 31 32 11 31 32 11 31 32 7 34 7 34 7 34 16 39 16 39 16 39 15 40 15 40 15 40 4 34 4 34 20 37 38 20 37 38 20 37 38 18 47 18 47 18 47 21 51 21 51 21 51 13 45 13 45 14 46 14 46 11 45 11 45 11 45 17 48 17 48 17 48 12 46 12 46 12 46 23 49 50 23 49 50 23 49 50 13 48 13 48 1 2 1 2 1 2 22 52 22 52 24 53 54 24 53 54 55 56 57 55 56 57 55 56 -0.6166 178.3632 178.329 -58.9528 56.8793 56.5721 179.2904 -64.8776 -59.2515 63.4667 179.2988 119.4438 -59.0922 -119.965 61.4989 -2.3987 179.0653 -66.4851 55.9943 171.7741 172.1908 -65.3298 50.45 56.4574 178.9369 -65.2834 123.9487 -55.3937 -115.8439 64.8137 1.1901 -178.1523 120.7696 -57.751 -1.2159 -179.7366 -118.7582 62.7211 117.3183 -61.2508 -4.8582 176.5728 -122.0289 59.402 -178.6757 0.6494 -0.1764 179.1487 -64.7077 58.1725 173.6412 173.4965 -63.6233 51.8454 57.7383 -179.3815 -63.9128 119.1989 -59.3683 -120.1143 61.3185 -3.1226 178.3102 124.2889 -54.8322 1.6576 -177.4635 -115.2879 65.5909 -177.1119 -0.1085 1.421 178.4245 -178.0733 0.5775 0.4166 179.0674 114.3339 -62.7696 -7.2336 175.663 -124.779 58.1176 113.7147 -63.3838 -125.3758 57.5257 -7.8372 175.0643 110.7623 -67.9212 -10.488 170.8285 -128.9563 52.3603 -71.8859 169.422 50.7117 50.1732 -68.5189 172.7708 166.6054 47.9133 -70.797 -176.9692 0.0275 1.5614 178.5581 145.9147 -35.1696 -93.8044 85.1112 21.7737 -159.3107 -179.3089 0.2307 -0.2162 179.3234 1.2582 124.3778 -122.0669 -178.293 -55.1735 58.3819 -61.3749 178.6299 58.9503 176.1198 56.1246 -63.555 61.5507 -58.4445 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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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 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 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 1 0.0759 1.2318 -0.3126 1.2731 -142.8826 -149.8026 -139.6297 6.2960 1.7440 -1.4183 1.2224 -5.6977 4.4753 6.2960 1.7440 -1.4183 38.9179 26.8087 -39.7698 -37.2232 -3.0466 10.8825 23.5722 -9.9545 25.4132 8.0207 -7185.2076 -4560.5766 -2199.3561 89.0942 0.9584 -49.5137 -53.2561 -116.3660 5.2361 -2079.7516 -1479.0400 -1121.0688 21.2136 26.1549 -23.4092 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2341999999998 AuxInfo=1/0/N:24,22,21,20,10,9,17,18,13,15,11,6,4,8,7,3,5,12,16,14,19,23,1,2/CRV:3.3,4.3,7.3,8.3,10.3,11.3,14.3,15.3,18.3,19.3,22.3,24.1/rA:58OO1CCCCC3C3CCC3C3CCC3C3C3C3CC3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3;s4s7;;s9;s6;s5;;;s11s13;s12s14;s9;s13s17;s14;s10;s20;s21;s1s2s19;s22;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s10;s10;s12;s11;s13;s13;s14;s14;s15;s16;s17;s18;s19;s19;s20;s21;s22;s22;s24;s24;s24;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2294277 0.1352682 0.1124895 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= 295 295 295 295 295 MxSgAt= 58 MxSgA2= 58. 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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= 22578 NPrTT= 112234 LenC2= 19589 LenP2D= 58270. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 2.15D-03 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 286 288 288 288 288 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1007.07966862430 -1007.20627116936 -0.126602545067 -1007.54598341097 -0.339712241604 -1005.92670913047 1.619274280493 -1007.51586970576 -1.589160575288 -1007.70758891086 -0.191719205094 -1007.70753778232 0.000051128539 -1007.70813045315 -0.000592670838 -1007.70814443301 -0.000013979853 -1007.70818931744 -0.000044884432 -1007.70819692930 -0.000007611859 -1007.70819363956 0.000003289741 -1007.70819846604 -0.000004826483 -1007.70819860229 -0.000000136251 -1007.70819861049 -0.000000008197 -1007.70819861056 -0.000000000074 -1007.70819861067 -0.000000000105 -1007.70819861067 0.000000000002 -1007.70819861 18 1.003643940662e+03 -6.414270868311e+03 2.367852306335e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306954 IEndB= 306954 NGot= 402653184 MDV= 402458043 LenX= 402458043 LenY= 402362738 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. 2.98618324e-02 4.84617299e-01 -1.22994348e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 8 8 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 1 1 1 1 1 1 1 1 0.002240918 0.025755691 -0.019687762 -0.004165673 -0.044324878 -0.004703361 -0.003362693 -0.004071931 -0.003540386 0.001984605 -0.005631218 -0.000825361 0.004515259 0.001213768 0.005502823 -0.003662247 0.004750608 -0.000215062 0.012140587 -0.000474537 0.002195523 -0.011875734 -0.001847656 -0.002756046 -0.004101965 0.000863558 0.003518866 0.004807821 0.000406438 -0.003879372 -0.002867189 -0.007070862 -0.009837605 -0.011921983 -0.003486127 -0.000043612 0.000297745 -0.000559639 -0.001231146 -0.000457302 -0.003826178 0.002836245 -0.002493225 0.003299789 0.005243146 0.010608850 0.000341924 0.000760712 0.011368004 0.002413535 0.004084176 -0.007582238 0.002566726 0.002385581 -0.002622402 0.004970647 0.002380922 0.001879662 0.004837676 0.007727435 -0.001532307 -0.001711583 -0.009440362 0.000016198 0.000156060 0.001496746 0.001154509 0.022025888 0.027461577 0.001540313 -0.002358825 0.000302184 0.006100233 -0.006718659 0.002081109 0.001849209 0.002834586 -0.004350379 -0.003714737 -0.003786974 -0.007631411 -0.000524899 -0.003876979 0.005586517 -0.002661569 0.006356400 -0.001221846 -0.005929126 -0.004616628 0.005847824 0.002491263 0.005182504 -0.003757276 -0.008277157 -0.003340854 -0.002989776 -0.005257223 -0.003996845 0.007166042 0.004791713 0.005169750 -0.006384110 0.002853335 0.005557608 0.006961017 0.001640729 -0.006867885 0.001161277 -0.003140488 0.005094223 -0.003009248 0.008048304 0.003017477 0.004466374 0.005150449 -0.007572217 -0.000104390 -0.002498560 -0.004297475 0.008062136 -0.005809751 -0.006140664 0.003521150 -0.000430340 0.009124828 0.001694018 0.000041133 -0.005713255 0.000711720 0.005183351 0.005859243 0.005126972 0.004294958 0.004065045 -0.005992009 -0.004977929 0.008967464 -0.001736759 -0.005010495 0.007670868 -0.002292151 0.004174034 -0.008609361 0.000118286 0.007773454 0.002874875 0.000493927 0.001737928 0.005344803 -0.003571528 0.003476049 -0.009174115 0.000788249 -0.004128454 0.008320993 -0.000085610 -0.008167237 0.001127270 -0.004782163 0.001648489 0.005547704 -0.007591885 0.006809633 -0.000430740 0.003213518 -0.000311102 -0.003575542 -0.006169946 -0.002137792 -0.004360094 0.005217338 -0.000996919 -0.007276228 -0.010282844 0.044324878 0.006943800 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1007.72455796000 -1007.72457301219 -0.000015052190 -1007.72457262913 0.000000383061 -1007.72457309134 -0.000000462209 -1007.72457309982 -0.000000008477 -1007.72457310194 -0.000000002125 -1007.72457310242 -0.000000000479 -1007.72457310238 0.000000000042 -1007.72457310 8 1.002218574835e+03 -6.391353156659e+03 2.357161016331e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306954 IEndB= 306954 NGot= 402653184 MDV= 402458043 LenX= 402458043 LenY= 402362738 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 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 -18.812214 -18.767811 -10.038772 -9.920000 -9.905860 -9.897298 -9.896568 -9.895106 -9.894700 -9.894595 -9.894357 -9.894008 -9.893868 -9.892759 -9.892160 -9.891339 -9.890974 -9.890957 -9.890774 -9.890438 -9.890388 -9.889452 -9.887087 -9.876172 -1.016812 -0.936695 -0.741937 -0.736379 -0.730828 -0.721203 -0.711463 -0.698234 -0.683519 -0.665108 -0.647066 -0.629718 -0.609287 -0.592808 -0.569916 -0.557436 -0.537134 -0.526973 -0.517906 -0.492596 -0.487848 -0.486348 -0.479991 -0.470624 -0.450658 -0.428944 -0.414837 -0.412278 -0.411879 -0.404577 -0.398538 -0.393238 -0.392128 -0.387722 -0.379678 -0.377515 -0.373025 -0.364578 -0.361080 -0.357423 -0.350818 -0.344168 -0.341089 -0.335115 -0.330217 -0.326866 -0.322772 -0.314196 -0.307828 -0.304648 -0.302556 -0.300515 -0.297213 -0.294260 -0.292129 -0.290424 -0.285636 -0.280605 -0.279671 -0.276488 -0.274804 -0.234505 -0.215904 -0.210969 -0.203034 -0.201391 -0.197603 -0.052142 -0.023581 -0.018014 -0.007378 -0.003850 0.010384 0.034300 0.055921 0.065525 0.080193 0.093217 0.095226 0.103543 0.105415 0.110303 0.117791 0.119677 0.120060 0.123195 0.125361 0.129804 0.132682 0.135436 0.140383 0.146033 0.149177 0.152816 0.156037 0.159782 0.161978 0.164484 0.166656 0.169318 0.174002 0.177201 0.177687 0.181964 0.182287 0.184540 0.186995 0.191342 0.193363 0.195180 0.198865 0.201712 0.202265 0.204430 0.207141 0.214385 0.220719 0.225059 0.227826 0.236465 0.242525 0.247903 0.259490 0.262183 0.265435 0.275565 0.279392 0.285312 0.287886 0.296299 0.298735 0.300613 0.303485 0.311159 0.316305 0.319393 0.322302 0.324120 0.329264 0.332084 0.336339 0.345520 0.352858 0.353763 0.361669 0.365063 0.366555 0.369032 0.371232 0.376205 0.378445 0.384489 0.388033 0.389923 0.395002 0.398142 0.405241 0.405992 0.413352 0.418052 0.429539 0.429988 0.434679 0.445902 0.450545 0.458784 0.462610 0.469738 0.470245 0.479810 0.481704 0.488462 0.490533 0.497563 0.500462 0.517508 0.522198 0.524067 0.529087 0.539161 0.547978 0.558188 0.564440 0.577501 0.585991 0.594177 0.603728 0.608968 0.611578 0.621855 0.626995 0.632988 0.645699 0.663288 0.666076 0.684881 0.689458 0.702457 0.714107 0.737501 0.753617 0.783625 0.792734 0.818354 0.829840 0.843993 0.860321 0.862581 0.889480 0.906198 0.918100 0.925739 0.934541 0.944575 0.949294 0.953451 0.964579 0.976238 0.981234 0.990063 0.995991 1.006634 1.016014 1.031594 1.042554 1.057747 1.078687 1.080664 1.083575 1.097997 1.100934 1.108922 1.129627 1.135090 1.147399 1.148782 1.161228 1.186269 1.208325 1.213225 1.220078 1.247606 1.250050 1.254602 1.277926 1.300032 1.314206 1.327718 1.355179 1.363544 1.373006 1.377844 1.391939 1.401638 1.409403 1.447524 1.462320 1.504531 1.583220 1.699154 22.348592 22.374301 22.408589 22.429049 22.458426 22.478572 22.563790 22.580142 22.588512 22.603773 22.616360 22.646204 22.650074 22.657427 22.669325 22.678594 22.683166 22.727337 22.736011 22.738623 22.752523 22.762180 41.451989 41.532312 29.116099 29.117138 15.958387 15.956271 15.957804 15.955544 15.956919 15.958033 15.957858 15.958281 15.957863 15.957453 15.957237 15.958559 15.957697 15.955560 15.955413 15.955867 15.957422 15.957298 15.957548 15.956751 15.956390 15.957262 2.512385 2.858233 1.427170 1.420381 1.410741 1.436208 1.429743 1.446243 1.485315 1.515022 1.510810 1.528070 1.546819 1.562467 1.479348 1.537397 1.576834 1.551207 1.487432 1.110213 1.138983 1.110294 1.159295 1.219336 1.462275 1.174779 1.316144 1.636635 1.185500 1.073823 1.111798 1.173698 1.157595 0.922423 1.125117 1.236860 1.144656 1.155325 1.322761 1.144542 1.442159 1.250649 1.240872 1.886935 1.214053 1.197109 1.194705 1.332126 1.229760 1.218480 1.179275 1.094325 1.222175 1.221439 1.255163 1.140217 1.149697 1.207564 1.295235 2.042969 1.640982 2.419098 1.175539 1.174764 1.189955 1.192126 1.207383 2.267139 1.335281 1.405658 1.358828 1.354125 1.464626 1.492127 1.024379 0.927674 1.027613 0.927626 1.015252 0.984386 1.023829 0.973412 1.359635 1.055490 1.113996 1.111245 1.288281 1.141199 1.243328 1.111436 1.050060 1.274567 1.071991 1.272453 1.125458 1.232647 1.195318 1.241588 1.398854 1.282490 1.270925 1.140733 1.260414 1.280677 1.241953 1.184617 1.304794 1.166986 1.265107 1.427991 1.309956 1.231725 1.363780 1.307180 1.324686 1.285267 1.410803 1.339002 1.356552 1.336987 1.438584 1.149859 1.188497 1.362019 1.233298 1.305952 1.336465 1.279901 1.238241 1.377811 1.343498 1.384416 1.294625 1.275729 1.576003 1.487020 1.487134 1.625662 1.514374 1.459018 1.583158 1.641751 1.603732 1.672435 1.510147 1.594435 1.492926 1.598700 1.902189 1.841825 1.554281 1.666253 1.722936 1.649001 1.786964 1.990378 1.709423 1.606566 1.705964 1.723874 1.966319 2.120561 2.463795 1.708009 2.140187 2.111065 1.953204 2.107279 2.086862 2.237865 2.114161 2.046208 2.551000 1.997195 1.870767 2.004216 1.807741 1.743189 1.928564 1.761537 1.883959 2.270171 1.834069 1.914870 2.019756 2.372153 2.210910 2.845667 2.472026 2.296413 2.321251 2.537568 2.132540 2.250176 2.408179 2.360102 2.078208 2.369149 2.202564 2.307895 2.539252 2.551651 2.672097 2.948833 2.677349 2.837576 2.851681 3.005564 2.883503 3.023259 2.770359 3.007465 2.979269 2.997289 2.880854 2.983756 3.013323 3.009433 2.922353 2.956419 2.949211 3.003504 3.002687 3.038977 2.804531 2.812335 2.789621 2.626724 2.618848 2.629174 2.662787 2.689781 2.628197 2.619287 2.651801 2.646107 2.675685 2.707404 2.670935 2.722888 2.722883 2.701693 2.664856 2.720028 2.683697 2.697272 2.726709 2.720203 2.778104 2.779528 2.763525 2.696904 2.861161 2.762162 2.806287 2.796164 2.843870 2.880269 4.817978 5.189658 57.407984 57.406292 57.404302 57.401036 57.401186 57.396860 57.415217 57.410630 57.409450 57.403952 57.401991 57.396559 57.380998 57.386732 57.379055 57.377843 57.377040 57.390554 57.392351 57.398260 57.392786 57.395823 105.854880 105.842303 1.002218574835D+03 PT17883.500S 2017-07-27T04:06:10.000+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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 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|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S 1.13230 0.85941 0.95259 0.86993 1.26149 1.20942 1.00454 0.50848 0.41791 0.18705 1.13248 0.85920 0.97536 0.83713 1.01841 1.07144 1.30934 0.36405 0.20230 0.44661 1.17425 0.81418 0.72886 0.62995 0.88157 0.91024 0.89469 0.09136 0.17998 0.15617 1.17426 0.81420 0.72832 0.63258 0.87375 0.88084 0.93038 0.09976 0.12641 0.21718 1.17425 0.81413 0.72848 0.63675 0.87979 0.91811 0.88992 0.09182 0.19142 0.13757 1.17426 0.81420 0.72823 0.63224 0.91129 0.88176 0.89207 0.19029 0.10973 0.14330 1.17444 0.81405 0.75709 0.46540 0.89846 0.80324 0.89374 0.05075 0.21396 0.11163 1.17444 0.81407 0.75798 0.46209 0.89726 0.80263 0.89396 0.05231 0.20299 0.11574 1.17425 0.81418 0.72772 0.63677 0.87497 0.92158 0.88845 0.10277 0.19231 0.14499 1.17426 0.81418 0.72710 0.64121 0.91128 0.89740 0.87524 0.18934 0.15655 0.09726 1.17444 0.81409 0.75805 0.45802 0.79779 0.89762 0.89898 0.20236 0.07341 0.09796 1.17445 0.81402 0.75926 0.46898 0.90359 0.93614 0.75000 0.04627 0.07858 0.22815 1.17421 0.81417 0.72932 0.66084 0.88570 0.93106 0.89246 0.12846 0.21245 0.13522 1.17423 0.81423 0.72638 0.63645 0.87936 0.93465 0.87815 0.09988 0.18806 0.13503 1.17445 0.81405 0.75810 0.46117 0.79733 0.89840 0.89724 0.19817 0.05591 0.11225 1.17442 0.81406 0.75514 0.46474 0.89254 0.93232 0.77759 0.04822 0.08517 0.25704 1.17444 0.81409 0.75755 0.45935 0.89343 0.93468 0.76649 0.06899 0.07837 0.23113 1.17444 0.81401 0.75850 0.46159 0.89157 0.93766 0.76463 0.04942 0.05771 0.24390 1.17422 0.81419 0.73010 0.62134 0.92936 0.91378 0.85927 0.19627 0.16832 0.08015 1.17442 0.81406 0.75538 0.46094 0.80259 0.89112 0.90666 0.21681 0.10214 0.00085 1.17445 0.81412 0.75622 0.48293 0.79800 0.88926 0.90637 0.21060 0.14696 0.02838 1.17424 0.81425 0.72846 0.60562 0.91555 0.87865 0.89600 0.16686 0.06731 0.14951 1.17461 0.81401 0.81255 0.19979 0.72143 0.86465 0.87045 0.16455 0.08547 0.09371 1.17420 0.81434 0.72554 0.68075 0.92048 0.88161 0.92406 0.21414 0.15290 0.22647 0.51620 0.27827 0.51635 0.26167 0.51682 0.27256 0.51829 0.27467 0.51919 0.26449 0.51634 0.27839 0.51815 0.27496 0.51695 0.27303 0.52255 0.24691 0.52183 0.24948 0.51697 0.27247 0.51872 0.27613 0.51812 0.27536 0.51701 0.27545 0.52093 0.24387 0.52228 0.24917 0.51548 0.27617 0.51549 0.27742 0.51511 0.25481 0.51576 0.27081 0.52082 0.23551 0.52238 0.25112 0.52230 0.24942 0.52259 0.24104 0.51184 0.23780 0.51148 0.24750 0.52304 0.24867 0.52244 0.26774 0.51596 0.27704 0.51596 0.27594 0.51423 0.25914 0.51587 0.27138 0.51410 0.26462 0.47897 0.14631 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 O O 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 H H H H H H H H -0.403132 -0.216327 -0.461245 -0.477677 -0.462244 -0.477354 -0.182753 -0.173472 -0.477990 -0.483821 -0.172717 -0.159436 -0.563886 -0.466430 -0.167061 -0.201234 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0.48170 0.48846 0.49053 0.49756 0.50046 0.51751 0.52220 0.52407 0.52909 0.53916 0.54798 0.55819 0.56444 0.57750 0.58599 0.59418 0.60373 0.60897 0.61158 0.62186 0.62699 0.63299 0.64570 0.66329 0.66608 0.68488 0.68946 0.70246 0.71411 0.73750 0.75362 0.78363 0.79273 0.81835 0.82984 0.84399 0.86032 0.86258 0.88948 0.90620 0.91810 0.92574 0.93454 0.94458 0.94929 0.95345 0.96458 0.97624 0.98123 0.99006 0.99599 1.00663 1.01601 1.03159 1.04255 1.05775 1.07869 1.08066 1.08357 1.09800 1.10093 1.10892 1.12963 1.13509 1.14740 1.14878 1.16123 1.18627 1.20832 1.21322 1.22008 1.24761 1.25005 1.25460 1.27793 1.30003 1.31421 1.32772 1.35518 1.36354 1.37301 1.37784 1.39194 1.40164 1.40940 1.44752 1.46232 1.50453 1.58322 1.69915 22.34859 22.37430 22.40859 22.42905 22.45843 22.47857 22.56379 22.58014 22.58851 22.60377 22.61636 22.64620 22.65007 22.65743 22.66933 22.67859 22.68317 22.72734 22.73601 22.73862 22.75252 22.76218 41.45199 41.53231 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 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 -18.81221 -18.76781 -10.03877 -9.92000 -9.90586 -9.89730 -9.89657 -9.89511 -9.89470 -9.89460 -9.89436 -9.89401 -9.89387 -9.89276 -9.89216 -9.89134 -9.89097 -9.89096 -9.89077 -9.89044 -9.89039 -9.88945 -9.88709 -9.87617 -1.01681 -0.93670 -0.74194 -0.73638 -0.73083 -0.72120 -0.71146 -0.69823 -0.68352 -0.66511 -0.64707 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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 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|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S 1.13239 0.85934 0.95562 0.89266 1.25755 1.18838 0.99265 0.51341 0.41769 0.21091 1.13254 0.85915 0.97745 0.85181 1.01957 1.05283 1.30232 0.37552 0.20941 0.45970 1.17430 0.81420 0.72690 0.64822 0.87490 0.90730 0.88010 0.09660 0.18371 0.14690 1.17431 0.81422 0.72656 0.65185 0.86482 0.86950 0.92509 0.10164 0.13046 0.20430 1.17430 0.81417 0.72677 0.64984 0.87155 0.91673 0.87477 0.08781 0.20559 0.13204 1.17431 0.81422 0.72637 0.65206 0.90428 0.87039 0.88487 0.18469 0.11160 0.14471 1.17447 0.81408 0.75584 0.48139 0.89213 0.80482 0.87900 0.04465 0.20978 0.12283 1.17448 0.81410 0.75763 0.47608 0.89158 0.80436 0.87694 0.03795 0.19189 0.12909 1.17431 0.81420 0.72589 0.65512 0.86358 0.91709 0.87845 0.10077 0.18973 0.14718 1.17431 0.81421 0.72488 0.66039 0.89903 0.89204 0.86752 0.18112 0.16159 0.10324 1.17448 0.81413 0.75737 0.46938 0.79421 0.89054 0.88903 0.21225 0.06554 0.09213 1.17449 0.81406 0.75832 0.48688 0.89827 0.92980 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0.28554 0.51322 0.26845 0.51073 0.28386 0.51350 0.28231 0.51346 0.26923 0.51044 0.28820 0.51343 0.28228 0.51134 0.28481 0.51550 0.26896 0.51509 0.27132 0.51120 0.28345 0.51399 0.28687 0.51344 0.28391 0.51110 0.28784 0.51379 0.25541 0.51566 0.26716 0.51068 0.28581 0.51062 0.28610 0.51002 0.25269 0.51149 0.27846 0.51501 0.25195 0.51619 0.27039 0.51544 0.26952 0.51560 0.25941 0.50572 0.24997 0.50832 0.24178 0.51697 0.26437 0.51612 0.28115 0.51038 0.28693 0.50993 0.28320 0.50921 0.25072 0.51162 0.28118 0.51034 0.27201 0.47332 0.15267 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 O O 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 H H H H H H H H -0.420631 -0.240317 -0.453110 -0.462748 -0.453573 -0.467499 -0.178993 -0.154126 -0.466309 -0.478305 -0.159065 -0.160176 -0.552143 -0.471324 -0.163329 -0.184803 -0.155810 -0.154488 -0.471369 -0.102855 -0.210187 -0.393769 0.221452 -0.715062 0.203796 0.218326 0.205407 0.204185 0.217313 0.201365 0.204282 0.203850 0.215539 0.213587 0.205355 0.199144 0.202649 0.201061 0.230799 0.217183 0.203506 0.203275 0.237284 0.210056 0.233041 0.213418 0.215035 0.224998 0.244305 0.249906 0.218658 0.202728 0.202692 0.206871 0.240067 0.207207 0.217650 0.374002 0.00000 -6.81709446e-02 4.53738118e-01 -1.35382131e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1733 1.1533 -0.3441 1.2159 -146.9929 -149.2821 -141.5026 9.4837 2.1432 -0.0186 -1.0670 -3.3562 4.4232 9.4837 2.1432 -0.0186 13.4956 22.6425 -39.6709 -38.6475 12.4378 9.0504 21.8018 -13.5209 19.2918 14.1271 -7982.5060 -4141.3098 -2170.5823 336.5796 45.6870 41.4723 -189.4360 -66.2754 -125.7483 -2156.3804 -1577.4609 -1053.1553 -5.1079 33.9418 -2.3862 0 -1007.7245731 7.387E-9 2.0E-5 -0.7932803,-2.4952826,3.288563,7.0509226,1.5934009,-0.0138034 C01 [X(C22H34O2)] -0.0681709 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-0.000004843 -0.000016650 -0.000005795 0.000002070 -0.000006123 0.000002341 -0.000007467 0.000014338 0.000005875 0.000009761 -0.000005265 0.000008049 -0.000000667 -0.000005300 -0.000001225 -0.000003947 -0.000009761 0.000009441 -0.000003597 -0.000007350 0.000014555 -0.000002420 0.000010437 -0.000006060 -0.000000372 0.000012780 -0.000004225 0.000000734 -0.000009071 -0.000005153 -0.000005233 0.000006143 -0.000004872 0.000006086 -0.000003395 0.000008389 0.000011258 -0.000003276 -0.000006082 -0.000015059 -0.000007287 0.000012262 -0.000003279 -0.000011584 0.000002707 0.000010644 0.000004891 -0.000006312 -0.000011738 0.000008209 0.000005461 0.000004006 0.000033403 -0.000005035 -0.000006010 0.000008179 -0.000009300 -0.000000857 0.000007076 0.000008268 -0.000005281 0.000007256 -0.000011127 0.000007111 -0.000018723 -0.000002085 0.000009680 0.000014637 -0.000022311 -0.000005332 0.000004611 -0.000001640 -0.000004184 -0.000000066 -0.000007114 -0.000008911 0.000006621 0.000004706 0.000002346 0.000002329 -0.000006148 0.000004955 -0.000000152 -0.000009032 0.000014069 0.000011213 0.000003749 -0.000007681 -0.000006421 -0.000004802 -0.000008665 0.000001436 0.000009017 0.000005450 -0.000001961 0.000012868 296.2341999999998 AuxInfo=1/0/N:24,22,21,20,10,9,17,18,13,15,11,6,4,8,7,3,5,12,16,14,19,23,1,2/CRV:3.3,4.3,7.3,8.3,10.3,11.3,14.3,15.3,18.3,19.3,22.3,24.1/rA:58OO1CCCCC3C3CCC3C3CCC3C3C3C3CC3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3;s4s7;;s9;s6;s5;;;s11s13;s12s14;s9;s13s17;s14;s10;s20;s21;s1s2s19;s22;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s10;s10;s12;s11;s13;s13;s14;s14;s15;s16;s17;s18;s19;s19;s20;s21;s22;s22;s24;s24;s24;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000102281 EM64L-G09RevD.01 27-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 168 C1[X(C22H34O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 296.2341999999998 0 1 AuxInfo=1/0/N:24,22,21,20,10,9,17,18,13,15,11,6,4,8,7,3,5,12,16,14,19,23,1,2/CRV:3.3,4.3,7.3,8.3,10.3,11.3,14.3,15.3,18.3,19.3,22.3,24.1/rA:58OO1CCCCC3C3CCC3C3CCC3C3C3C3CC3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3;s4s7;;s9;s6;s5;;;s11s13;s12s14;s9;s13s17;s14;s10;s20;s21;s1s2s19;s22;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s10;s10;s12;s11;s13;s13;s14;s14;s15;s16;s17;s18;s19;s19;s20;s21;s22;s22;s24;s24;s24;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31169.inp" -scrdir="/scratch/" chk=000102281-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000102281 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 16 16 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 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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| 0.000207 0.000061 0.075605 0.022683 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.998423e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2024.2489718480 308 712 308 91 91 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 58 58 58 1.00e+00 60 F C22H34O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2341999999998 AuxInfo=1/0/N:24,22,21,20,10,9,17,18,13,15,11,6,4,8,7,3,5,12,16,14,19,23,1,2/CRV:3.3,4.3,7.3,8.3,10.3,11.3,14.3,15.3,18.3,19.3,22.3,24.1/rA:58OO1CCCCC3C3CCC3C3CCC3C3C3C3CC3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3;s4s7;;s9;s6;s5;;;s11s13;s12s14;s9;s13s17;s14;s10;s20;s21;s1s2s19;s22;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s10;s10;s12;s11;s13;s13;s14;s14;s15;s16;s17;s18;s19;s19;s20;s21;s22;s22;s24;s24;s24;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2294276 0.1352682 0.1124895 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= 22578 NPrTT= 112234 LenC2= 19589 LenP2D= 58270. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 2.15D-03 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 288 289 291 291 292 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1007.14230874330 -1007.23726019003 -0.094951446728 -1007.54525385990 -0.307993669866 -1005.77072859657 1.774525263329 -1007.51479472409 -1.744066127522 -1007.72343450927 -0.208639785177 -1007.72332506157 0.000109447692 -1007.72442712493 -0.001102063357 -1007.72446139783 -0.000034272895 -1007.72452101357 -0.000059615744 -1007.72452229053 -0.000001276957 -1007.72452039435 0.000001896182 -1007.72452730249 -0.000006908142 -1007.72452776613 -0.000000463645 -1007.72452778852 -0.000000022389 -1007.72452778914 -0.000000000617 -1007.72452778924 -0.000000000098 -1007.72452778920 0.000000000040 -1007.72452779 18 1.002218851989e+03 -6.391353862599e+03 2.357161510973e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 307474 IEndB= 307474 NGot= 402653184 MDV= 402457523 LenX= 402457523 LenY= 402362218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 58. Will process 59 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111 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= 402652292 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 177 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 177 NMatS0= 177 NMatT0= 0 NMatD0= 177 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 174 vectors produced by pass 0 Test12= 1.97D-14 1.00D-09 XBig12= 3.38D+02 6.90D+00. AX will form 174 AO Fock derivatives at one time. 174 vectors produced by pass 1 Test12= 1.97D-14 1.00D-09 XBig12= 1.24D+02 3.00D+00. 174 vectors produced by pass 2 Test12= 1.97D-14 1.00D-09 XBig12= 2.50D-01 4.73D-02. 174 vectors produced by pass 3 Test12= 1.97D-14 1.00D-09 XBig12= 9.00D-05 7.42D-04. 74 vectors produced by pass 4 Test12= 1.97D-14 1.00D-09 XBig12= 5.28D-09 3.77D-06. 4 vectors produced by pass 5 Test12= 1.97D-14 1.00D-09 XBig12= 1.80D-13 3.00D-08. 1 vectors produced by pass 6 Test12= 1.97D-14 1.00D-09 XBig12= 4.06D-16 1.19D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 775 with 177 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 246.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 256.276 -27.322 256.860 17.810 -4.441 225.345 379.000 -55.844 462.372 45.112 19.680 394.804 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12515.300S 2017-07-27T04:58:38.000+02:00 -18.81223 -18.76781 -10.03878 -9.92000 -9.90585 -9.89729 -9.89656 -9.89511 -9.89470 -9.89459 -9.89435 -9.89401 -9.89386 -9.89276 -9.89216 -9.89132 -9.89097 -9.89095 -9.89075 -9.89043 -9.89038 -9.88944 -9.88708 -9.87617 -1.01682 -0.93670 -0.74193 -0.73637 -0.73082 -0.72120 -0.71146 -0.69823 -0.68352 -0.66511 -0.64706 -0.62972 -0.60928 -0.59281 -0.56991 -0.55743 -0.53713 -0.52697 -0.51790 -0.49259 -0.48784 -0.48635 -0.47999 -0.47062 -0.45066 -0.42894 -0.41483 -0.41228 -0.41188 -0.40457 -0.39854 -0.39324 -0.39212 -0.38772 -0.37967 -0.37751 -0.37302 -0.36458 -0.36108 -0.35742 -0.35082 -0.34417 -0.34109 -0.33512 -0.33021 -0.32686 -0.32277 -0.31419 -0.30783 -0.30465 -0.30255 -0.30051 -0.29721 -0.29426 -0.29212 -0.29042 -0.28563 -0.28060 -0.27967 -0.27649 -0.27480 -0.23451 -0.21590 -0.21096 -0.20303 -0.20139 -0.19759 -0.05215 -0.02357 -0.01802 -0.00738 -0.00386 0.01040 0.03430 0.05592 0.06553 0.08020 0.09322 0.09523 0.10355 0.10541 0.11031 0.11778 0.11969 0.12006 0.12320 0.12536 0.12981 0.13269 0.13542 0.14039 0.14603 0.14918 0.15282 0.15604 0.15978 0.16198 0.16448 0.16666 0.16932 0.17401 0.17721 0.17769 0.18197 0.18229 0.18454 0.18699 0.19134 0.19337 0.19518 0.19887 0.20172 0.20227 0.20444 0.20715 0.21439 0.22072 0.22506 0.22782 0.23647 0.24253 0.24790 0.25950 0.26219 0.26544 0.27557 0.27941 0.28532 0.28789 0.29630 0.29874 0.30064 0.30350 0.31114 0.31632 0.31939 0.32230 0.32412 0.32927 0.33207 0.33634 0.34552 0.35286 0.35376 0.36168 0.36507 0.36656 0.36902 0.37124 0.37620 0.37845 0.38447 0.38803 0.38992 0.39503 0.39814 0.40524 0.40597 0.41334 0.41806 0.42953 0.42997 0.43468 0.44591 0.45054 0.45877 0.46260 0.46974 0.47024 0.47981 0.48168 0.48849 0.49054 0.49758 0.50047 0.51751 0.52223 0.52409 0.52908 0.53920 0.54801 0.55818 0.56443 0.57751 0.58602 0.59416 0.60372 0.60897 0.61158 0.62184 0.62699 0.63299 0.64571 0.66331 0.66608 0.68488 0.68946 0.70247 0.71411 0.73750 0.75362 0.78363 0.79276 0.81835 0.82985 0.84400 0.86033 0.86259 0.88949 0.90620 0.91810 0.92574 0.93454 0.94457 0.94930 0.95345 0.96458 0.97624 0.98124 0.99006 0.99600 1.00664 1.01600 1.03160 1.04255 1.05775 1.07869 1.08066 1.08358 1.09800 1.10094 1.10893 1.12962 1.13509 1.14741 1.14879 1.16123 1.18627 1.20833 1.21323 1.22010 1.24761 1.25006 1.25461 1.27792 1.30003 1.31421 1.32773 1.35518 1.36354 1.37300 1.37783 1.39194 1.40163 1.40939 1.44753 1.46233 1.50454 1.58321 1.69913 22.34859 22.37431 22.40859 22.42906 22.45844 22.47858 22.56379 22.58015 22.58851 22.60377 22.61636 22.64622 22.65009 22.65743 22.66933 22.67859 22.68316 22.72735 22.73602 22.73863 22.75253 22.76219 41.45198 41.53231 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 O O 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 H H H H H H H H -0.420573 -0.240300 -0.453373 -0.462785 -0.453265 -0.467621 -0.178847 -0.154253 -0.466530 -0.478241 -0.158848 -0.160210 -0.552143 -0.471185 -0.163543 -0.184920 -0.155831 -0.154412 -0.471269 -0.103056 -0.210003 -0.393762 0.221295 -0.715082 0.203831 0.218347 0.205435 0.204184 0.217223 0.201349 0.204323 0.203834 0.215498 0.213671 0.205373 0.199216 0.202653 0.201079 0.230779 0.217197 0.203485 0.203274 0.237249 0.210001 0.233106 0.213519 0.215064 0.225031 0.244278 0.249862 0.218688 0.202704 0.202692 0.206857 0.240074 0.207211 0.217650 0.374019 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 O O C C C C C C C C C C C C C C C C C C C C C C -0.046554 -0.240300 -0.031194 -0.053167 -0.034693 -0.059464 0.036651 0.059418 -0.061941 -0.074509 0.058349 0.070569 -0.145385 -0.023935 0.069564 0.028599 0.059233 0.070619 0.022871 0.115632 -0.007299 0.015788 0.221295 -0.050147 0.00000 7.73249786e-02 4.28839956e-01 1.97409378e-01 2.56275603e+02 -2.73220604e+01 2.56859773e+02 1.78098696e+01 -4.44066986e+00 2.25344560e+02 -7.7130 -4.3020 -0.0003 0.0005 0.0006 5.5600 16.8908 18.4050 23.0569 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.3282 18.4040 22.9794 24.2411 30.5215 31.4036 38.3693 41.4750 49.7406 54.9865 59.1093 72.3586 97.6170 98.2040 115.7742 124.1381 145.2064 150.9033 176.5272 181.6545 189.0150 206.4527 218.6642 221.6832 262.5843 267.7777 290.8047 294.4246 323.4050 334.4701 353.6311 356.5277 362.5925 378.0644 442.5167 460.8619 472.7139 476.7459 505.1400 509.7715 512.7881 533.1482 561.4388 597.0599 665.8585 713.9482 754.0104 771.2692 778.7557 791.5495 806.0689 813.1859 818.2251 828.0995 838.8778 872.9935 877.3677 896.0546 916.5086 926.3122 931.5200 954.8609 963.3547 968.7638 971.9858 975.1430 976.0311 984.4804 988.6982 998.9589 1000.0223 1010.6810 1017.7043 1042.0863 1053.8177 1055.7720 1075.6363 1081.6841 1092.0225 1096.7945 1101.3614 1104.8456 1113.8004 1133.7925 1148.4322 1167.6420 1182.6967 1195.4581 1196.9067 1197.2641 1204.6627 1213.5411 1235.9250 1250.8085 1251.7014 1255.7414 1260.6553 1272.0980 1280.1732 1287.4562 1288.1018 1290.2155 1294.2030 1297.8426 1299.3463 1302.3731 1306.5756 1320.8569 1326.2719 1335.4111 1336.5717 1341.1422 1344.6206 1347.9577 1358.8550 1393.0799 1444.4352 1454.6616 1455.1068 1456.4846 1456.7314 1457.7855 1458.5756 1459.9758 1461.1931 1468.7566 1482.7748 1493.5666 1667.7428 1674.0314 1683.7037 1687.0673 1687.5067 1689.9088 2948.6490 2948.8994 2953.9828 2956.3566 2961.6998 2963.8728 2964.7448 2968.1846 2974.4622 2984.5945 2984.6503 2996.6943 3010.1249 3015.6392 3017.2324 3021.0377 3026.0661 3030.2472 3039.5961 3050.8628 3057.9750 3064.0775 3065.2446 3065.8325 3066.7338 3067.4863 3068.9135 3075.0047 3075.2446 3080.0216 3080.5865 3083.9367 3086.0346 3504.7738 4.9348 4.9211 4.6512 4.4738 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