Gaussian 09 GINC-KIMIK2024 CBGUSER 000065950 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 417.21700319999974 0 1 AuxInfo=1/0/N:17,29,30,31,25,24,18,16,23,20,26,27,14,13,28,21,22,15,19,1,12,11,10,4,3,6,5,7,8,9,2/E:(2,3)(5,6)(11,12)(28,29)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,19.3,22.2,26.1,27.1/rA:53FOOOO1O1OOONN2NCCCCCC3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s3;s4s13;s2s10s13;s2s14;s16;s10;s5s10s11;s1s18;s11s12s20;s6s12;s22;s23;s23;s7s25;s8s24;s9s26s27;s7;s8;s9;s13;s14;s15;s16;s17;s17;s17;s3;s4;s18;s12;s24;s25;s29;s29;s29;s30;s30;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11170.inp" -scrdir="/scratch/" chk=000065950.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000065950 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 19 16 16 16 16 16 16 16 16 14 14 14 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 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 4 4 5 6 7 7 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 16 16 17 17 17 18 18 20 22 23 23 24 24 25 25 26 27 29 29 29 30 30 30 31 31 31 20 15 16 13 39 14 40 19 22 26 29 27 30 28 31 15 18 19 19 21 21 22 42 14 15 32 16 33 34 17 35 36 37 38 20 41 21 23 24 25 27 43 26 44 28 28 45 46 47 48 49 50 51 52 53 1.3425 1.4369 1.4445 1.4128 0.9723 1.4274 0.9716 1.2325 1.2284 1.3624 1.4261 1.3624 1.4263 1.3634 1.4257 1.4351 1.391 1.426 1.3897 1.2928 1.3676 1.3863 1.0154 1.514 1.5191 1.0966 1.5226 1.0931 1.0964 1.5229 1.0954 1.094 1.0952 1.0944 1.3289 1.0801 1.4642 1.4855 1.3796 1.3793 1.3948 1.0865 1.395 1.0853 1.3948 1.3948 1.0946 1.0946 1.0934 1.0947 1.0945 1.0933 1.094 1.0935 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 13 14 26 27 28 15 15 18 19 21 21 22 3 3 3 14 14 15 4 4 4 13 13 16 2 2 2 10 10 13 2 2 2 14 14 17 16 16 16 36 36 37 10 10 20 5 5 10 1 1 18 11 11 12 6 6 12 22 22 24 23 23 27 23 23 26 7 7 25 8 8 24 9 9 26 7 7 7 45 45 46 8 8 8 48 48 49 9 9 9 51 51 52 2 3 4 7 8 9 10 10 10 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 16 39 40 29 30 31 18 19 19 21 22 42 42 14 15 32 15 32 32 13 16 33 16 33 33 10 13 34 13 34 34 14 17 35 17 35 35 36 37 38 37 38 38 20 41 41 10 11 11 18 21 21 12 20 20 12 23 23 24 25 25 27 43 43 26 44 44 25 28 28 24 28 28 26 27 27 45 46 47 46 47 47 48 49 50 49 50 50 51 52 53 52 53 53 109.1358 107.4646 109.0508 117.0278 117.0311 116.9861 120.2205 120.221 119.5585 119.0284 123.1009 116.8063 120.0079 112.3118 112.6258 108.3557 101.9715 109.781 111.7229 110.2985 107.9495 107.776 102.0895 113.8788 114.6547 108.9618 106.5467 107.9751 112.4636 109.3206 111.4163 105.9254 108.1564 107.4681 113.2886 112.158 109.5444 112.2587 110.4753 110.5811 106.9791 107.8329 108.5612 121.6801 118.6434 119.6763 120.8153 120.1647 119.0201 124.2796 119.4141 116.3062 120.7148 124.4067 114.8785 125.371 119.1926 115.4196 118.8503 118.8889 122.2607 118.8683 121.6508 119.48 118.8638 123.2344 117.8521 119.3919 120.6012 120.0069 119.4166 120.578 120.0054 119.976 120.0291 119.9949 110.6555 110.4755 108.2522 110.0834 108.6388 108.6718 110.4803 110.7028 108.2557 110.0578 108.6469 108.6328 107.8982 110.0609 112.2561 107.9804 108.1056 110.3942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 15 15 15 39 39 39 40 40 40 29 29 26 26 26 30 30 27 27 27 31 31 28 28 28 18 18 18 19 19 19 15 15 19 19 15 15 18 18 21 21 19 19 22 22 42 42 21 21 42 42 3 3 3 15 15 15 32 32 32 3 3 3 14 14 14 32 32 32 4 4 4 13 13 13 33 33 33 2 2 2 14 14 14 35 35 35 10 10 41 41 1 1 18 18 6 6 12 12 22 22 25 25 22 22 24 24 23 23 43 43 23 23 44 44 7 7 25 25 8 8 24 24 2 2 2 2 2 2 3 3 3 4 4 4 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 20 20 20 20 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 15 15 15 16 16 16 13 13 13 14 14 14 26 26 29 29 29 27 27 30 30 30 28 28 31 31 31 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 22 22 22 22 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 26 26 26 26 28 28 28 28 28 28 28 28 10 13 34 14 17 35 14 15 32 13 16 33 25 28 45 46 47 24 28 48 49 50 26 27 51 52 53 2 13 34 2 13 34 20 41 20 41 5 11 5 11 5 10 12 20 11 20 11 20 6 23 6 23 4 16 33 4 16 33 4 16 33 2 10 34 2 10 34 2 10 34 2 17 35 2 17 35 2 17 35 36 37 38 36 37 38 36 37 38 1 21 1 21 11 12 11 12 24 25 24 25 27 43 27 43 26 44 26 44 8 28 8 28 7 28 7 28 9 27 9 27 9 26 9 26 -132.9441 -11.3732 108.4188 -12.7804 108.9727 -132.8445 174.6369 60.184 -63.9246 -62.0344 48.7317 173.0877 -89.9744 90.0033 -60.2343 61.9395 -179.1799 -89.9479 89.9926 61.5697 -60.607 -179.575 60.0063 -120.0224 145.563 -96.8382 26.5488 32.2562 -85.6435 150.0469 -147.7525 94.3479 -29.9617 179.9846 0.148 -0.0069 -179.8434 0.0261 -179.9887 -179.9824 0.0027 179.9865 0.0012 -179.9958 -0.0014 0.6096 -179.3853 177.2535 -2.7414 0.0101 178.5029 -176.5307 1.9621 -43.4162 -157.952 77.8977 77.3878 -37.148 -161.2983 -164.0357 81.4284 -42.7219 151.3131 -89.3693 33.7747 30.7278 150.0454 -86.8105 -86.4577 32.8598 156.0039 -84.7177 156.8831 32.2345 31.534 -86.8651 148.4862 155.1636 36.7644 -87.8843 -64.7945 54.5225 174.7316 52.3048 171.6217 -68.1691 178.357 -62.3261 57.883 -179.9822 0.0066 -0.1473 179.8415 179.9868 -0.0185 -0.0025 179.9922 25.5969 -154.3164 -152.9953 27.0914 -179.9084 0.4301 0.0018 -179.6597 179.9102 2.5316 0.0 -177.3786 179.9401 -0.0008 -0.3909 179.6683 179.975 -0.0029 -2.5049 177.5173 -0.0023 -179.9737 179.9753 0.0039 0.0865 -179.9422 -179.9734 -0.0021 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 284 318 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 26565 NPrTT= 137220 LenC2= 18523 LenP2D= 56065. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 354 RedAO= T EigKep= 2.76D-04 NBF= 354 NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 354 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 284 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00009 0.00137 0.00458 0.00523 0.00674 0.00977 0.01004 0.01319 0.01360 0.01475 0.01528 0.01580 0.01738 0.01864 0.01896 0.01946 0.01986 0.02011 0.02094 0.02164 0.02176 0.02189 0.02230 0.02255 0.02283 0.02297 0.02351 0.02467 0.02512 0.02599 0.02936 0.03555 0.03702 0.03845 0.04191 0.04581 0.05081 0.05266 0.05539 0.05750 0.05843 0.06100 0.06456 0.06582 0.06883 0.07446 0.07979 0.09044 0.10036 0.10198 0.10248 0.10715 0.10775 0.10873 0.10966 0.14391 0.15433 0.15613 0.15733 0.15902 0.15925 0.15973 0.15985 0.15992 0.15996 0.15999 0.16018 0.16034 0.16044 0.16097 0.16160 0.16411 0.16613 0.17053 0.18114 0.18396 0.19867 0.21114 0.22621 0.23176 0.23377 0.23588 0.23699 0.24371 0.24624 0.24826 0.24936 0.24988 0.25004 0.25061 0.25118 0.25220 0.25646 0.26050 0.27717 0.28367 0.29620 0.30200 0.31091 0.32372 0.33345 0.33957 0.34080 0.34147 0.34173 0.34198 0.34223 0.34241 0.34259 0.34298 0.34319 0.34359 0.34380 0.34418 0.34431 0.34457 0.34516 0.34646 0.35215 0.35354 0.35985 0.36515 0.37273 0.38899 0.39450 0.40364 0.40964 0.41645 0.41928 0.42810 0.43383 0.44155 0.45046 0.45279 0.45863 0.46651 0.47661 0.47713 0.48489 0.48825 0.50533 0.50787 0.51523 0.53671 0.54136 0.54719 0.56694 0.58171 0.67123 0.70142 0.73702 0.91018 0.93669 RFO step: Lambda=-2.91041961D-06. 1 2 3 0.00144728 0.00000304 0.00000000 0.00000893 0.00000883 0.00000883 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 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 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1.89199 1.89106 1.88429 2.07086 2.04405 2.16809 2.06441 2.15981 2.05893 2.10343 2.08290 2.09650 2.13625 2.10572 2.04103 2.15128 2.15076 1.98053 2.04380 2.14989 2.08934 2.11909 2.09022 2.07363 2.08320 2.14893 2.04990 2.06070 2.10095 2.12067 1.98608 2.21715 2.07977 2.10132 2.10690 2.07384 1.93543 1.92060 1.83864 1.91954 1.92984 1.91843 1.93853 1.94504 1.81311 1.91398 1.91527 1.93607 1.83836 1.92967 1.91894 1.93311 1.92099 1.92133 -2.43386 -0.28922 1.79993 -0.08940 2.07751 -2.10790 2.80601 0.84822 -1.33047 0.56579 2.54553 -1.58076 -1.97472 1.21102 -1.03666 1.09108 -3.12502 -2.89111 0.27166 0.99057 -1.14914 3.04841 1.15141 -2.04168 -3.07325 -0.98421 1.14084 0.00390 -2.06021 2.10027 -3.09272 1.12636 -0.99635 -3.07514 0.04641 0.01965 3.14120 -0.11370 3.03672 3.07291 -0.05986 -3.08902 0.04323 3.13156 0.01085 0.23469 -2.92705 -3.00259 0.11885 0.22712 -2.95119 -2.81772 0.28715 -0.64822 -2.67753 1.49048 1.44167 -0.58764 -2.70281 -2.80704 1.44683 -0.66834 2.56588 -1.64040 0.45774 0.54385 2.62076 -1.56429 -1.51208 0.56483 2.66297 -1.59715 2.59040 0.38125 0.43128 -1.66435 2.40968 2.54145 0.44581 -1.76334 -1.17308 0.93212 3.00787 0.88843 2.99362 -1.21381 3.07562 -1.10237 0.97338 -3.13484 0.03564 0.02832 -3.08438 3.11745 -0.00436 -0.05269 3.10868 0.34773 -2.77455 -2.75716 0.40375 -3.11396 0.00332 0.00902 3.12629 3.12289 0.03441 0.00110 -3.08738 -3.11920 0.00304 0.04649 -3.11446 -3.12045 -0.02353 -0.02898 3.06794 -0.06087 3.13125 3.12641 0.03535 0.00388 3.09477 -3.11553 -0.02464 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000499 0.000059 0.008460 0.001448 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.096593e-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 1 2 2 3 3 4 4 5 6 7 7 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 16 16 17 17 17 18 18 20 22 23 23 24 24 25 25 26 27 29 29 29 30 30 30 31 31 31 20 15 16 13 39 14 40 19 22 26 29 27 30 28 31 15 18 19 19 21 21 22 42 14 15 32 16 33 34 17 35 36 37 38 20 41 21 23 24 25 27 43 26 44 28 28 45 46 47 48 49 50 51 52 53 1.4139 1.4502 1.5151 1.4449 1.0131 1.4576 1.0007 1.2741 1.2534 1.4152 1.4835 1.3937 1.4741 1.412 1.486 1.5016 1.3773 1.4498 1.3828 1.3413 1.3933 1.4308 1.0244 1.5521 1.5629 1.1093 1.5406 1.1077 1.1087 1.5313 1.1029 1.1051 1.1035 1.1053 1.3753 1.0915 1.4417 1.5044 1.4101 1.4201 1.4158 1.0936 1.4052 1.0948 1.4277 1.4295 1.1046 1.1063 1.1004 1.1056 1.1008 1.1008 1.1004 1.1035 1.1068 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 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 15 13 14 26 27 28 15 15 18 19 21 21 22 3 3 3 14 14 15 4 4 4 13 13 16 2 2 2 10 10 13 2 2 2 14 14 17 16 16 16 36 36 37 10 10 20 5 5 10 1 1 18 11 11 12 6 6 12 22 22 24 23 23 27 23 23 26 7 7 25 8 8 24 9 9 26 7 7 7 45 45 46 8 8 8 48 48 49 9 9 9 51 51 52 2 3 4 7 8 9 10 10 10 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 16 39 40 29 30 31 18 19 19 21 22 42 42 14 15 32 15 32 32 13 16 33 16 33 33 10 13 34 13 34 34 14 17 35 17 35 35 36 37 38 37 38 38 20 41 41 10 11 11 18 21 21 12 20 20 12 23 23 24 25 25 27 43 43 26 44 44 25 28 28 24 28 28 26 27 27 45 46 47 46 47 47 48 49 50 49 50 50 51 52 53 52 53 53 109.7053 105.8219 105.4285 114.5761 122.4347 115.0262 121.2773 117.3136 121.3575 121.1254 128.6764 114.8999 116.2179 108.0246 113.4554 112.3391 101.8926 111.1843 109.4724 108.8387 108.914 110.8031 104.5513 111.5298 111.9716 107.9313 106.6366 111.4126 113.9996 107.1958 109.7128 105.3796 108.9034 105.8867 115.2226 109.2047 111.6498 111.7991 110.1839 110.0345 108.4042 108.3507 107.9632 118.6549 117.1165 124.2177 118.2835 123.7438 117.9706 120.5181 119.3425 120.119 122.397 120.6478 116.9452 123.2595 123.2259 113.4802 117.0975 123.1817 119.7117 121.4141 119.7625 118.8093 119.3581 123.1265 117.4483 118.073 120.3739 121.5026 113.7963 127.0321 119.1613 120.3913 120.7197 118.8249 110.8854 110.0406 105.3449 109.9867 110.5738 109.9204 111.0746 111.438 103.8817 109.6634 109.7426 110.9241 105.3317 110.5564 109.9467 110.7616 110.0657 110.0847 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 16 15 15 15 39 39 39 40 40 40 29 29 26 26 26 30 30 27 27 27 31 31 28 28 28 18 18 18 19 19 19 15 15 19 19 15 15 18 18 21 21 19 19 22 22 42 42 21 21 42 42 3 3 3 15 15 15 32 32 32 3 3 3 14 14 14 32 32 32 4 4 4 13 13 13 33 33 33 2 2 2 14 14 14 35 35 35 10 10 41 41 1 1 18 18 6 6 12 12 22 22 25 25 22 22 24 24 23 23 43 43 23 23 44 44 7 7 25 25 8 8 24 2 2 2 2 2 2 3 3 3 4 4 4 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 20 20 20 20 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 15 15 15 16 16 16 13 13 13 14 14 14 26 26 29 29 29 27 27 30 30 30 28 28 31 31 31 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 22 22 22 22 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 26 26 26 26 28 28 28 28 28 28 28 10 13 34 14 17 35 14 15 32 13 16 33 25 28 45 46 47 24 28 48 49 50 26 27 51 52 53 2 13 34 2 13 34 20 41 20 41 5 11 5 11 5 10 12 20 11 20 11 20 6 23 6 23 4 16 33 4 16 33 4 16 33 2 10 34 2 10 34 2 10 34 2 17 35 2 17 35 2 17 35 36 37 38 36 37 38 36 37 38 1 21 1 21 11 12 11 12 24 25 24 25 27 43 27 43 26 44 26 44 8 28 8 28 7 28 7 28 9 27 9 27 9 26 9 -139.4728 -16.5939 103.097 -5.1053 119.044 -120.763 160.7632 48.5893 -76.2418 32.4618 145.8854 -90.5233 -113.2018 69.3419 -59.4042 62.5071 -179.0567 -165.8746 15.3096 56.8694 -65.7281 174.7827 65.9774 -116.9703 -176.1239 -56.4297 65.3237 0.1995 -118.06 120.3198 -177.2241 64.5165 -57.1037 -176.1872 2.6639 1.132 179.9831 -6.5228 173.9819 176.0558 -3.4395 -176.9822 2.4833 179.4313 0.6212 13.4284 -167.72 -172.0378 6.8138 13.0015 -169.0704 -161.4717 16.4565 -37.1783 -153.4358 85.3697 82.5764 -33.6812 -154.8757 -160.8739 82.8685 -38.3259 147.0345 -93.968 26.2496 31.181 150.1785 -89.6038 -86.6045 32.3931 152.6107 -91.496 148.4388 21.8601 24.7093 -95.3559 138.0654 145.6109 25.5457 -101.033 -67.2268 53.391 172.3248 50.8843 171.5021 -69.5641 176.2072 -63.175 55.7587 -179.6107 2.0424 1.626 -176.7209 178.6112 -0.2617 -3.0225 178.1046 19.9303 -158.9709 -157.9987 23.1001 -178.4229 0.1946 0.5183 179.1358 178.9247 1.9841 0.0509 -176.8897 -178.7231 0.1943 2.6466 -178.436 -178.7734 -1.3474 -1.6604 175.7656 -3.4789 179.4135 179.1536 2.046 0.2188 177.3166 -178.5404 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001 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 0 417.21700319999974 AuxInfo=1/0/N:17,29,30,31,25,24,18,16,23,20,26,27,14,13,28,21,22,15,19,1,12,11,10,4,3,6,5,7,8,9,2/E:(2,3)(5,6)(11,12)(28,29)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,19.3,22.2,26.1,27.1/rA:53FOOOO1O1OOONN2NCCCCCC3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s3;s4s13;s2s10s13;s2s14;s16;s10;s5s10s11;s1s18;s11s12s20;s6s12;s22;s23;s23;s7s25;s8s24;s9s26s27;s7;s8;s9;s13;s14;s15;s16;s17;s17;s17;s3;s4;s18;s12;s24;s25;s29;s29;s29;s30;s30;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3940847 0.0486875 0.0446973 -18.77309 -18.76896 -18.74685 -18.74173 -14.08470 -14.06527 -14.00838 -10.03499 -10.01852 -10.01762 -10.01627 -10.01132 -9.98520 -9.97454 -9.97337 -9.97334 -9.97210 -9.97141 -9.97030 -9.95523 -9.94686 -9.94554 -9.92638 -9.92191 -9.91346 -9.91009 -1.18337 -1.02197 -1.00996 -0.99641 -0.99085 -0.98631 -0.97756 -0.97018 -0.95382 -0.93035 -0.90939 -0.85986 -0.80894 -0.76627 -0.74199 -0.73020 -0.71755 -0.71228 -0.67811 -0.66180 -0.65019 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-0.00266 0.03731 -0.03587 -0.00001 0.00092 0.00214 -0.00096 -0.00788 -0.00158 0.00011 0.00013 0.00014 0.00016 -0.00046 -0.01987 -0.02097 -0.00572 0.04106 -0.00288 0.02683 0.00002 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 -2.9452 -8.9778 1.0885 9.5110 -169.5615 -182.4022 -182.2743 -24.8587 -20.4977 -0.2390 8.5178 -4.3228 -4.1950 -24.8587 -20.4977 -0.2390 -311.4722 -45.4638 -5.2890 -87.4571 -146.8897 41.9509 6.3785 7.5864 -13.6543 -54.1518 -25790.7571 -2795.6062 -625.2695 -1202.1072 -1504.0967 -35.3843 18.7376 26.2356 2.2427 -4211.0340 -4435.9569 -587.7887 -123.8052 -7.9185 17.0000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 417.21700319999974 AuxInfo=1/0/N:17,29,30,31,25,24,18,16,23,20,26,27,14,13,28,21,22,15,19,1,12,11,10,4,3,6,5,7,8,9,2/E:(2,3)(5,6)(11,12)(28,29)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,19.3,22.2,26.1,27.1/rA:53FOOOO1O1OOONN2NCCCCCC3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s3;s4s13;s2s10s13;s2s14;s16;s10;s5s10s11;s1s18;s11s12s20;s6s12;s22;s23;s23;s7s25;s8s24;s9s26s27;s7;s8;s9;s13;s14;s15;s16;s17;s17;s17;s3;s4;s18;s12;s24;s25;s29;s29;s29;s30;s30;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3916049 0.0447580 0.0416615 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= 322 322 322 322 323 MxSgAt= 53 MxSgA2= 53. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F 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= 26565 NPrTT= 137220 LenC2= 17997 LenP2D= 54373. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 354 RedAO= T EigKep= 3.50D-04 NBF= 354 NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 354 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= 321 321 321 321 322 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1600.45798957944 -1599.53948134271 0.918508236728 -1600.51937926701 -0.979897924300 -1600.99583569025 -0.476456423243 -1601.00861340764 -0.012777717383 -1601.04212431800 -0.033510910363 -1601.04432806882 -0.002203750815 -1601.04471467353 -0.000386604712 -1601.04483235045 -0.000117676920 -1601.04486831787 -0.000035967425 -1601.04487465892 -0.000006341052 -1601.04513768322 -0.000263024293 -1601.04514805886 -0.000010375641 -1601.04514358426 0.000004474597 -1601.04514926058 -0.000005676314 -1601.04514940131 -0.000000140735 -1601.04514940635 -0.000000005037 -1601.04514940658 -0.000000000236 -1601.04514940656 0.000000000024 -1601.04514940667 -0.000000000110 -1601.04514941 20 1.596748355774e+03 -9.937326698950e+03 3.646036547178e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 398852 IEndB= 398852 NGot= 939524096 MDV= 939267555 LenX= 939267555 LenY= 939141798 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.15871988e+00 -3.53212837e+00 4.28256854e-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 9 8 8 8 8 8 8 8 8 7 7 7 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 -0.020192974 -0.044449579 -0.003743432 -0.010946753 0.002537357 -0.025038122 0.017436626 0.013021108 0.010966501 0.028630886 0.008949811 0.012258844 0.029970918 0.037706719 0.005989057 0.013357400 0.041497758 0.002808313 -0.011341453 -0.015919788 0.034040546 -0.014361690 0.006007340 -0.032050794 -0.017627920 0.008044031 -0.024096155 -0.031102974 -0.017716433 -0.005213229 0.020098788 0.015855419 0.000233902 -0.001359887 -0.008692416 -0.000637653 -0.001758677 -0.003945327 0.013315122 0.007658000 -0.000812687 -0.004009802 0.003273649 0.005312703 -0.010273146 0.007448093 -0.035257481 0.008839183 0.002233254 -0.007362124 -0.000986078 0.039699575 -0.005188426 0.000963824 -0.015289668 -0.003407326 -0.002722741 -0.015677632 0.056364024 0.006776634 -0.005861507 -0.040623390 -0.002912941 -0.033477668 -0.004967031 -0.002135657 0.032888940 -0.004073851 -0.000402183 -0.011360201 0.012183735 -0.006949535 -0.011412983 -0.018446214 0.005021592 0.020948058 0.007749343 -0.006082540 0.013584398 0.006615656 0.002770953 -0.002300022 -0.006786990 0.003564715 -0.002857057 -0.012661333 -0.011774117 -0.007709230 0.009230421 0.009608874 -0.015684669 -0.010207508 0.016977501 -0.007665080 -0.011442157 -0.001075124 0.003572394 -0.000794983 0.001567847 -0.005185582 0.010813513 0.004416657 0.006141978 0.002226795 -0.000753323 -0.004141123 0.001046940 0.006848231 -0.000072225 -0.003269225 -0.005448281 0.005005423 -0.004632708 0.001985814 -0.014060849 0.013494698 0.003207430 -0.003978071 0.011376888 -0.013056735 0.008986809 -0.002801622 -0.003231018 -0.003693726 -0.003513442 -0.001312391 0.003216376 0.003917552 -0.000200227 0.003706796 -0.004364133 0.003438725 -0.004385678 0.001087588 -0.008011473 0.007535730 -0.001748983 -0.006039355 -0.001163229 -0.003166032 0.004618124 0.005461365 0.005489259 0.006294821 -0.004179266 -0.003244446 0.008266165 -0.002742045 0.001440535 -0.004639527 -0.006415437 0.003264633 -0.002584511 0.002450118 -0.006430344 0.004986904 0.004699701 0.000692150 0.005613811 0.056364024 0.013946038 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1601.11512531943 -1601.12728316662 -0.012157847189 -1601.12709899703 0.000184169583 -1601.12742219979 -0.000323202757 -1601.12742679233 -0.000004592537 -1601.12743648915 -0.000009696822 -1601.12753273038 -0.000096241235 -1601.12753899243 -0.000006262048 -1601.12753628644 0.000002705989 -1601.12753934035 -0.000003053907 -1601.12753944436 -0.000000104008 -1601.12753944548 -0.000000001126 -1601.12753944564 -0.000000000156 -1601.12753944578 -0.000000000142 -1601.12753945 14 1.594007631931e+03 -9.781812049251e+03 3.570353254007e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 398852 IEndB= 398852 NGot= 939524096 MDV= 939267555 LenX= 939267555 LenY= 939141798 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.314640 -18.804226 -18.802949 -18.797463 -18.795016 -18.761667 -18.758283 -18.756525 -18.754717 -14.093182 -14.067554 -14.019359 -10.048796 -10.030166 -10.028533 -10.019994 -10.015916 -9.993557 -9.987558 -9.983532 -9.981640 -9.974891 -9.971201 -9.965828 -9.958339 -9.955042 -9.953492 -9.939604 -9.927378 -9.919592 -9.907634 -1.140778 -0.998093 -0.989116 -0.976406 -0.974357 -0.972287 -0.960635 -0.946822 -0.920749 -0.916650 -0.897985 -0.849658 -0.797857 -0.754195 -0.728216 -0.719821 -0.707388 -0.701484 -0.670391 -0.659841 -0.637201 -0.634363 -0.634064 -0.618135 -0.590126 -0.569608 -0.565299 -0.559553 -0.538457 -0.531347 -0.520200 -0.502782 -0.496041 -0.490319 -0.478609 -0.475069 -0.473746 -0.458231 -0.449085 -0.447653 -0.444352 -0.440211 -0.434425 -0.432713 -0.428655 -0.418929 -0.410814 -0.406522 -0.404760 -0.401008 -0.397935 -0.394284 -0.391046 -0.386205 -0.381227 -0.376824 -0.372025 -0.369919 -0.363246 -0.359649 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0.368368 0.370614 0.372503 0.380935 0.384168 0.394148 0.398873 0.403377 0.407892 0.417702 0.418027 0.422221 0.429248 0.437474 0.445722 0.447939 0.457353 0.464852 0.472425 0.482591 0.489138 0.490994 0.496620 0.507365 0.509194 0.518368 0.525522 0.529480 0.539716 0.550913 0.557294 0.569713 0.588418 0.603971 0.607232 0.615073 0.625234 0.638387 0.640917 0.666648 0.669725 0.682168 0.707032 0.713455 0.720993 0.731957 0.756103 0.764160 0.768532 0.785524 0.787811 0.798649 0.805646 0.810469 0.813414 0.822010 0.824781 0.834003 0.839924 0.850136 0.859290 0.862326 0.868076 0.884772 0.889830 0.893993 0.902605 0.907081 0.921981 0.930602 0.935608 0.944354 0.946243 0.958344 0.961072 0.966761 0.979565 0.990395 0.994134 0.998437 1.017816 1.023096 1.025059 1.033372 1.038165 1.042611 1.065869 1.071592 1.074772 1.084941 1.089002 1.093291 1.097303 1.101498 1.108809 1.115168 1.134510 1.148669 1.156557 1.160673 1.168374 1.172194 1.175725 1.189504 1.195887 1.201363 1.216805 1.252147 1.256986 1.301628 1.317093 1.342664 1.383726 1.417791 1.469201 1.494533 1.666056 1.681650 1.696540 1.709927 1.736082 1.777574 1.778145 1.804901 1.909342 22.248774 22.308855 22.391522 22.432738 22.485827 22.495658 22.502804 22.513596 22.518093 22.533200 22.548604 22.565400 22.594276 22.619153 22.622046 22.641800 22.650154 22.699379 22.772504 31.445859 31.469571 31.530780 41.521153 41.522853 41.532628 41.538155 41.544636 41.548451 41.561296 41.567989 52.951604 37.167990 29.117508 29.116494 29.117536 29.117032 29.117555 29.116647 29.117141 29.117903 22.044589 22.043922 22.044364 15.958474 15.956216 15.956870 15.954999 15.959366 15.953752 15.955713 15.955435 15.955349 15.958366 15.959284 15.958171 15.958389 15.958519 15.958512 15.953493 15.953073 15.952834 15.956193 3.669469 2.133767 2.416178 2.375592 2.550270 2.459037 2.648913 2.434502 2.294788 2.620999 2.209383 2.104267 1.619464 1.971061 1.671419 1.768000 1.738289 1.862896 1.679328 1.658605 1.664051 1.661705 1.709503 1.844525 1.737571 1.708944 1.598735 1.643366 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1.468136 1.655327 1.842903 1.641908 1.656515 2.040005 1.785416 1.789406 1.702680 1.930008 1.690706 2.062562 1.768871 1.659255 1.921885 1.682556 1.809230 1.764050 1.997555 2.081886 1.790176 2.021273 1.795353 1.718847 1.886586 1.953089 2.102710 2.479951 2.234546 1.685992 1.988820 1.878462 2.097158 2.012501 2.241107 2.241280 1.901279 1.717168 2.322154 2.530974 2.153178 1.870484 2.072722 1.996744 2.242661 1.948228 1.863651 2.793097 1.912610 1.641645 2.029351 2.790110 2.322779 1.981836 2.068527 2.541153 2.759739 2.432586 2.153542 2.203539 2.996454 2.388474 2.259307 2.233727 2.294261 2.299786 2.448936 2.293125 2.283344 2.406390 2.495583 2.526509 2.404018 2.490978 2.682299 2.654056 2.786456 2.610707 2.621848 2.642070 2.727113 2.744140 2.621726 2.597855 2.693643 2.658904 2.560097 2.750793 2.893654 2.718701 2.852943 2.882377 2.872437 2.931740 3.130720 2.838429 2.823701 2.856352 2.751793 2.858103 2.729832 2.759905 2.801253 2.858788 2.906865 2.981466 2.876445 2.939320 2.981957 2.724379 2.819512 2.713806 2.927303 2.853538 2.789934 2.825097 2.769373 2.767146 2.765385 2.720752 2.762485 2.786844 2.772562 2.702081 2.804698 2.952544 2.857268 2.836546 2.884848 2.907458 2.944335 3.042528 2.831160 2.898397 3.007189 2.924247 3.037108 2.964166 2.823371 3.377926 3.660810 2.969863 3.935098 3.920817 5.160611 5.137874 5.401416 4.975236 5.426049 5.110139 5.426722 5.305395 6.402132 57.405967 57.405152 57.401564 57.408153 57.407781 57.392807 57.412683 57.392244 57.391007 57.399933 57.397131 57.407994 57.403912 57.389466 57.371174 57.396213 57.390803 57.399836 57.384306 80.074372 80.072037 80.070998 105.849827 105.843924 105.844413 105.843416 105.841285 105.843248 105.840540 105.843734 135.434214 1.594007631931D+03 PT23865.200S 2017-05-31T04:48:38.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13092 0.86136 1.02398 0.90947 1.35249 1.18196 1.40919 0.45010 0.34908 0.49240 1.13231 0.85937 0.93990 0.91198 1.12210 1.14553 1.17839 0.28710 0.29197 0.36883 1.13228 0.85946 0.94640 0.89979 1.11647 1.08290 1.26857 0.31454 0.30174 0.44882 1.13228 0.85948 0.94445 0.90479 1.17935 1.15404 1.13332 0.42621 0.34285 0.32418 1.13246 0.85921 0.97160 0.84466 1.28324 1.08279 1.03686 0.38400 0.24153 0.37672 1.13250 0.85914 0.97903 0.84888 1.34596 1.06275 0.97988 0.40330 0.19963 0.34119 1.13214 0.85962 0.92723 0.89451 1.36407 0.98224 1.14799 0.46977 0.13920 0.37117 1.13215 0.85960 0.93110 0.88780 1.19629 1.15109 1.14204 0.31586 0.27894 0.36726 1.13216 0.85956 0.93183 0.89075 1.05467 1.32449 1.10555 0.22167 0.42973 0.29742 1.15916 0.83099 0.82905 0.68630 0.97924 0.97798 1.15251 0.09470 0.04617 0.42542 1.15968 0.83023 0.89226 0.71545 0.98910 1.08117 0.89897 0.02210 0.06243 0.27021 1.15907 0.83106 0.82594 0.73139 0.98893 1.01742 1.15371 0.12591 0.15436 0.46016 1.17430 0.81403 0.74491 0.51569 0.92965 0.81483 0.86659 0.13511 0.07873 0.10789 1.17435 0.81403 0.74722 0.52981 0.85487 0.82078 0.91807 0.10609 0.05053 0.12373 1.17435 0.81398 0.75286 0.54913 0.78995 0.91008 0.87813 0.06290 0.18052 0.08526 1.17440 0.81399 0.74989 0.53396 0.81574 0.87768 0.88181 0.10392 0.02704 0.14263 1.17420 0.81427 0.72706 0.67925 0.92531 0.88265 0.92905 0.22790 0.13851 0.22228 1.17423 0.81406 0.75901 0.44265 0.96332 0.88466 0.80149 0.02396 0.08845 0.21207 1.17438 0.81424 0.79179 0.18504 0.88108 0.86148 0.80249 0.18909 0.11739 0.17853 1.17416 0.81399 0.75712 0.28591 0.93903 0.73562 0.92913 0.01242 0.04054 0.20325 1.17430 0.81406 0.77891 0.25738 0.87212 0.93232 0.79908 0.00097 0.07279 0.19502 1.17441 0.81390 0.79058 0.22674 0.91990 0.86240 0.75465 0.09608 0.07452 0.16759 1.17424 0.81379 0.75403 0.41384 0.91464 0.92419 0.82173 -0.08802 -0.30673 0.12945 1.17429 0.81390 0.74923 0.58263 0.91630 0.94406 0.79506 0.16186 0.21968 0.21527 1.17426 0.81389 0.74358 0.57645 0.92720 0.92185 0.81992 0.22941 0.14217 0.23001 1.17431 0.81381 0.76605 0.29460 0.95283 0.80014 0.83440 -0.05075 -0.01308 0.16784 1.17433 0.81381 0.76822 0.29907 0.88858 0.86957 0.82394 -0.07956 -0.03392 0.17127 1.17431 0.81382 0.76836 0.29237 0.79457 0.93629 0.86177 0.05194 0.09890 0.20758 1.17431 0.81432 0.74811 0.67546 0.97743 0.83337 0.84931 0.19676 0.12563 0.14172 1.17431 0.81431 0.74857 0.67590 0.93428 0.87769 0.84741 0.17260 0.14274 0.14418 1.17430 0.81432 0.74962 0.67075 0.93222 0.97071 0.75860 0.17402 0.19692 0.08960 0.52166 0.23778 0.51906 0.20705 0.51244 0.17200 0.51935 0.20514 0.51704 0.27172 0.51175 0.24722 0.51177 0.25360 0.49200 0.13893 0.49865 0.13767 0.51019 0.18093 0.49189 0.15281 0.50905 0.19064 0.51870 0.23662 0.51683 0.24325 0.51934 0.26345 0.51687 0.24657 0.51833 0.25699 0.52028 0.25936 0.51655 0.24297 0.51813 0.24575 0.51730 0.23734 0.51679 0.26833 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 F O O O O O O O O N N N 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 -0.160959 -0.237476 -0.370970 -0.400939 -0.213087 -0.152244 -0.287917 -0.262124 -0.247842 -0.181536 0.078387 -0.447954 -0.181742 -0.139480 -0.197165 -0.121070 -0.720489 -0.163915 0.004505 0.108838 0.103048 0.119218 0.448852 -0.572276 -0.578745 0.259840 0.304684 0.000085 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0.42222 0.42925 0.43747 0.44572 0.44794 0.45735 0.46485 0.47242 0.48259 0.48914 0.49099 0.49662 0.50736 0.50919 0.51837 0.52552 0.52948 0.53972 0.55091 0.55729 0.56971 0.58842 0.60397 0.60723 0.61507 0.62523 0.63839 0.64092 0.66665 0.66973 0.68217 0.70703 0.71345 0.72099 0.73196 0.75610 0.76416 0.76853 0.78552 0.78781 0.79865 0.80565 0.81047 0.81341 0.82201 0.82478 0.83400 0.83992 0.85014 0.85929 0.86233 0.86808 0.88477 0.88983 0.89399 0.90260 0.90708 0.92198 0.93060 0.93561 0.94435 0.94624 0.95834 0.96107 0.96676 0.97956 0.99040 0.99413 0.99844 1.01782 1.02310 1.02506 1.03337 1.03816 1.04261 1.06587 1.07159 1.07477 1.08494 1.08900 1.09329 1.09730 1.10150 1.10881 1.11517 1.13451 1.14867 1.15656 1.16067 1.16837 1.17219 1.17572 1.18950 1.19589 1.20136 1.21680 1.25215 1.25699 1.30163 1.31709 1.34266 1.38373 1.41779 1.46920 1.49453 1.66606 1.68165 1.69654 1.70993 1.73608 1.77757 1.77814 1.80490 1.90934 22.24877 22.30886 22.39152 22.43274 22.48583 22.49566 22.50280 22.51360 22.51809 22.53320 22.54860 22.56540 22.59428 22.61915 22.62205 22.64180 22.65015 22.69938 22.77250 31.44586 31.46957 31.53078 41.52115 41.52285 41.53263 41.53816 41.54464 41.54845 41.56130 41.56799 52.95160 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 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0.000017262 -0.000002548 0.000013835 0.000001402 -0.000000160 0.000003261 -0.000004668 -0.000006105 0.000002052 -0.000005743 0.000000008 0.000007643 -0.000000579 -0.000018243 0.000003645 -0.000009898 -0.000018940 -0.000006636 0.000000968 -0.000003416 0.000006588 -0.000004241 -0.000003685 -0.000049331 0.000013901 0.000049379 -0.000006058 -0.000064221 0.000001553 -0.000026808 -0.000040895 -0.000002151 0.000006104 -0.000018601 -0.000001412 -0.000023196 0.000008057 -0.000004231 0.000013767 -0.000011853 -0.000013270 417.21700319999974 AuxInfo=1/0/N:17,29,30,31,25,24,18,16,23,20,26,27,14,13,28,21,22,15,19,1,12,11,10,4,3,6,5,7,8,9,2/E:(2,3)(5,6)(11,12)(28,29)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,19.3,22.2,26.1,27.1/rA:53FOOOO1O1OOONN2NCCCCCC3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s3;s4s13;s2s10s13;s2s14;s16;s10;s5s10s11;s1s18;s11s12s20;s6s12;s22;s23;s23;s7s25;s8s24;s9s26s27;s7;s8;s9;s13;s14;s15;s16;s17;s17;s17;s3;s4;s18;s12;s24;s25;s29;s29;s29;s30;s30;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000065950 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C19H22FN3O8)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 417.21700319999974 0 1 AuxInfo=1/0/N:17,29,30,31,25,24,18,16,23,20,26,27,14,13,28,21,22,15,19,1,12,11,10,4,3,6,5,7,8,9,2/E:(2,3)(5,6)(11,12)(28,29)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,19.3,22.2,26.1,27.1/rA:53FOOOO1O1OOONN2NCCCCCC3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s3;s4s13;s2s10s13;s2s14;s16;s10;s5s10s11;s1s18;s11s12s20;s6s12;s22;s23;s23;s7s25;s8s24;s9s26s27;s7;s8;s9;s13;s14;s15;s16;s17;s17;s17;s3;s4;s18;s12;s24;s25;s29;s29;s29;s30;s30;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2056.inp" -scrdir="/scratch/" chk=000065950-Freq.chk nprocshared=4 mem=7GB #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 000065950 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 19 16 16 16 16 16 16 16 16 14 14 14 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 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000460 0.000067 0.104163 0.023528 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.604587e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3016.3236042886 354 832 354 115 115 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F C19H22FN3O8 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 0 417.21700319999974 AuxInfo=1/0/N:17,29,30,31,25,24,18,16,23,20,26,27,14,13,28,21,22,15,19,1,12,11,10,4,3,6,5,7,8,9,2/E:(2,3)(5,6)(11,12)(28,29)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,19.3,22.2,26.1,27.1/rA:53FOOOO1O1OOONN2NCCCCCC3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s3;s4s13;s2s10s13;s2s14;s16;s10;s5s10s11;s1s18;s11s12s20;s6s12;s22;s23;s23;s7s25;s8s24;s9s26s27;s7;s8;s9;s13;s14;s15;s16;s17;s17;s17;s3;s4;s18;s12;s24;s25;s29;s29;s29;s30;s30;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3916049 0.0447580 0.0416615 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= 26565 NPrTT= 137220 LenC2= 17997 LenP2D= 54373. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 354 RedAO= T EigKep= 3.50D-04 NBF= 354 NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 354 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= 320 321 321 322 322 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1600.59685965699 -1599.63904068182 0.957818975168 -1600.57854983875 -0.939509156929 -1600.98107984442 -0.402530005672 -1601.08962299838 -0.108543153956 -1601.11969083231 -0.030067833934 -1601.12590839731 -0.006217564995 -1601.12711815864 -0.001209761327 -1601.12732853483 -0.000210376198 -1601.12735248576 -0.000023950929 -1601.12745911594 -0.000106630173 -1601.12746340527 -0.000004289336 -1601.12746031586 0.000003089413 -1601.12746728565 -0.000006969796 -1601.12746753633 -0.000000250679 -1601.12746755028 -0.000000013948 -1601.12746755093 -0.000000000648 -1601.12746755088 0.000000000050 -1601.12746755089 -0.000000000005 -1601.12746755 19 1.594007696673e+03 -9.781811492801e+03 3.570352724288e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 399436 IEndB= 399436 NGot= 939524096 MDV= 939266971 LenX= 939266971 LenY= 939141214 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= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523208 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= 550000000 NMat= 162 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= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 2.75D-14 1.00D-09 XBig12= 8.31D+02 1.06D+01. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 2.75D-14 1.00D-09 XBig12= 2.83D+02 2.04D+00. 159 vectors produced by pass 2 Test12= 2.75D-14 1.00D-09 XBig12= 1.23D+00 6.96D-02. 159 vectors produced by pass 3 Test12= 2.75D-14 1.00D-09 XBig12= 6.36D-04 1.24D-03. 125 vectors produced by pass 4 Test12= 2.75D-14 1.00D-09 XBig12= 8.23D-08 2.12D-05. 21 vectors produced by pass 5 Test12= 2.75D-14 1.00D-09 XBig12= 1.27D-11 2.64D-07. 3 vectors produced by pass 6 Test12= 2.75D-14 1.00D-09 XBig12= 5.26D-15 4.06D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 785 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 290.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 455.566 2.104 261.999 -0.568 1.557 153.420 673.826 30.601 551.891 -10.943 -3.836 269.934 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8966S 2017-05-31T05:26:19.000+02:00 -24.31464 -18.80423 -18.80295 -18.79747 -18.79501 -18.76167 -18.75829 -18.75652 -18.75472 -14.09318 -14.06756 -14.01937 -10.04880 -10.03017 -10.02853 -10.02000 -10.01591 -9.99356 -9.98757 -9.98354 -9.98165 -9.97488 -9.97120 -9.96582 -9.95834 -9.95504 -9.95349 -9.93961 -9.92739 -9.91960 -9.90763 -1.14078 -0.99809 -0.98912 -0.97640 -0.97436 -0.97229 -0.96064 -0.94683 -0.92075 -0.91665 -0.89799 -0.84966 -0.79786 -0.75420 -0.72821 -0.71982 -0.70739 -0.70148 -0.67039 -0.65984 -0.63720 -0.63436 -0.63407 -0.61814 -0.59013 -0.56961 -0.56530 -0.55956 -0.53846 -0.53135 -0.52020 -0.50278 -0.49604 -0.49031 -0.47861 -0.47507 -0.47375 -0.45823 -0.44909 -0.44765 -0.44435 -0.44021 -0.43443 -0.43271 -0.42866 -0.41893 -0.41082 -0.40652 -0.40476 -0.40101 -0.39793 -0.39429 -0.39105 -0.38621 -0.38123 -0.37683 -0.37203 -0.36992 -0.36325 -0.35965 -0.34953 -0.34638 -0.33628 -0.33114 -0.32821 -0.32451 -0.31944 -0.31273 -0.29846 -0.29424 -0.28486 -0.28104 -0.26718 -0.25215 -0.25048 -0.24341 -0.23818 -0.23372 -0.23099 -0.22577 -0.22364 -0.21731 -0.21227 -0.20677 -0.11235 -0.07946 -0.05638 -0.05173 -0.00919 -0.00592 0.00587 0.01706 0.03606 0.04298 0.04571 0.05201 0.05429 0.06052 0.07584 0.08467 0.08628 0.08937 0.09451 0.10106 0.10253 0.10985 0.11597 0.11964 0.12417 0.12903 0.13290 0.13575 0.13793 0.14231 0.14372 0.14849 0.15352 0.15476 0.15769 0.16161 0.16559 0.16647 0.16928 0.17841 0.18160 0.18615 0.18753 0.18995 0.19277 0.20342 0.20394 0.20914 0.20963 0.21275 0.21553 0.22339 0.22797 0.23066 0.23744 0.24329 0.24881 0.25084 0.25398 0.26072 0.26618 0.27063 0.27468 0.27791 0.28354 0.28691 0.29372 0.29462 0.30053 0.30245 0.30513 0.31276 0.31977 0.32253 0.32563 0.33433 0.33951 0.34263 0.34421 0.34842 0.35281 0.35920 0.36263 0.36836 0.37060 0.37249 0.38091 0.38416 0.39413 0.39885 0.40336 0.40787 0.41770 0.41801 0.42222 0.42925 0.43745 0.44572 0.44791 0.45734 0.46485 0.47242 0.48258 0.48912 0.49101 0.49661 0.50736 0.50918 0.51838 0.52553 0.52949 0.53972 0.55091 0.55731 0.56970 0.58842 0.60397 0.60722 0.61508 0.62525 0.63839 0.64091 0.66666 0.66972 0.68219 0.70702 0.71345 0.72097 0.73195 0.75611 0.76416 0.76854 0.78552 0.78781 0.79864 0.80564 0.81047 0.81341 0.82201 0.82478 0.83398 0.83992 0.85013 0.85929 0.86234 0.86808 0.88477 0.88985 0.89399 0.90260 0.90708 0.92198 0.93060 0.93564 0.94435 0.94624 0.95835 0.96107 0.96677 0.97956 0.99040 0.99413 0.99844 1.01781 1.02309 1.02505 1.03337 1.03816 1.04261 1.06588 1.07158 1.07477 1.08493 1.08900 1.09329 1.09730 1.10149 1.10880 1.11517 1.13449 1.14866 1.15656 1.16065 1.16837 1.17219 1.17573 1.18949 1.19589 1.20135 1.21681 1.25215 1.25700 1.30163 1.31709 1.34266 1.38372 1.41779 1.46918 1.49454 1.66605 1.68166 1.69654 1.70992 1.73607 1.77756 1.77814 1.80490 1.90934 22.24877 22.30885 22.39152 22.43274 22.48582 22.49565 22.50281 22.51359 22.51809 22.53320 22.54861 22.56539 22.59427 22.61916 22.62205 22.64180 22.65014 22.69937 22.77249 31.44586 31.46957 31.53077 41.52115 41.52285 41.53263 41.53815 41.54463 41.54845 41.56129 41.56799 52.95160 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 F O O O O O O O O N N N 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 -0.192707 -0.314325 -0.465451 -0.454024 -0.304980 -0.168753 -0.309788 -0.269270 -0.303215 -0.203673 0.041795 -0.463736 -0.201566 -0.124677 -0.033854 -0.018687 -0.707559 -0.180544 0.121438 0.117673 0.149157 0.132144 0.361397 -0.524987 -0.536753 0.265253 0.255881 0.056014 -0.526388 -0.493247 -0.526609 0.236287 0.232049 0.279423 0.266667 0.218346 0.236777 0.228934 0.395194 0.376119 0.325061 0.350533 0.298746 0.255533 0.252710 0.223894 0.233845 0.210604 0.247673 0.234543 0.233598 0.268498 0.219006 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 F O O O O O O O O N N N C C C C C C C C C C C C C C C C C C C -0.192707 -0.314325 -0.070257 -0.077906 -0.304980 -0.168753 -0.309788 -0.269270 -0.303215 -0.203673 0.041795 -0.113203 0.034721 0.107373 0.245570 0.247981 -0.023502 0.144517 0.121438 0.117673 0.149157 0.132144 0.361397 -0.226241 -0.281220 0.265253 0.255881 0.056014 0.184062 0.199572 0.194492 0.00000 2.47987784e+00 3.19766483e+00 1.78294247e-01 4.55565542e+02 2.10379633e+00 2.61999157e+02 -5.68339558e-01 1.55706749e+00 1.53420154e+02 -12.5089 -3.8491 -0.0010 -0.0006 0.0012 1.0680 8.2976 13.5072 15.1562 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 4.8143 13.4484 14.8326 22.2431 35.5205 48.0611 50.9973 64.4389 85.3519 91.7439 99.2436 111.2614 117.7062 137.7425 147.7012 151.1675 154.3815 157.4823 172.4213 186.4234 205.4777 223.6539 226.0733 238.9399 243.8747 252.8603 260.1914 283.0667 289.5482 290.7274 307.9721 317.8436 325.1513 350.3062 356.6851 371.2042 398.4057 409.6052 432.6344 437.7973 469.8060 478.5563 491.7207 504.8103 535.5283 560.7415 574.6531 579.8836 598.0072 608.8371 622.5226 634.2415 663.3287 682.9828 689.7895 707.3571 735.3994 743.3714 753.7143 755.2499 759.9023 780.4791 788.9939 815.6611 861.0974 865.0545 873.8399 892.4610 910.1306 913.2614 918.7325 924.0528 935.2880 981.6435 990.1832 999.4674 1018.2645 1024.1409 1042.0991 1057.2357 1067.6346 1070.4158 1087.5041 1108.0492 1110.8093 1111.6608 1112.3336 1122.7818 1137.6829 1150.2579 1154.6934 1161.9582 1191.9253 1192.8782 1202.6761 1218.7189 1240.0037 1248.2257 1258.9786 1268.1365 1286.2627 1296.6231 1302.7737 1320.9527 1337.7386 1353.3249 1372.0464 1381.8359 1390.9821 1393.7574 1397.0269 1414.9720 1422.9331 1435.8685 1446.2708 1453.7435 1455.2898 1458.2342 1462.2769 1465.8800 1466.7373 1475.5098 1476.0554 1477.0139 1486.9857 1525.0929 1564.2624 1581.8081 1604.3972 1632.7363 1651.6502 2973.0955 2976.1280 2980.5273 2987.0899 2987.3845 3000.2153 3006.0926 3059.0861 3074.3763 3076.7967 3087.5113 3096.2067 3096.4118 3125.1114 3126.4842 3131.3351 3148.7542 3174.8521 3179.2667 3197.7586 3415.4222 3514.1752 4.1862 7.0511 3.4233 5.4931 5.8982 5.6079 7.3454 4.3376 7.0300 3.9396 6.5466 3.0390 4.1662 3.3024 6.2070 4.9030 1.2269 1.2191 3.9800 2.2893 2.4792 1.6194 1.8654 3.6726 3.3197 5.4347 7.1465 6.9303 5.3213 5.1659 5.0367 5.4756 4.4024 6.1928 5.7246 7.5582 4.4066 8.5934 4.7827 5.8823 3.5516 9.5004 6.6728 6.2324 5.4397 5.3618 1.2333 5.6156 5.6862 4.5266 4.9275 6.6980 1.8444 5.2199 3.1389 5.4061 7.4603 7.2105 3.9028 4.1747 5.3383 3.4080 1.3476 4.3101 2.8993 4.3670 2.0818 6.6044 1.5990 2.1035 1.6940 2.5785 8.4345 5.4568 3.7151 3.4715 3.5642 5.1954 5.4893 3.8247 2.4766 4.0255 4.3117 1.2446 1.2629 2.3082 1.2400 1.8455 2.3039 1.3594 1.5136 2.0220 2.6665 1.3102 2.7201 1.5239 1.5704 1.2537 1.2511 2.2916 1.2684 5.5778 1.2255 1.5963 1.3552 1.4862 6.5135 1.6512 1.3332 2.6562 1.5680 1.4472 2.1086 1.2927 1.3979 1.3478 1.0599 1.1142 1.6221 1.0567 1.0625 3.6327 1.1606 1.0866 1.0550 2.7731 7.3300 8.0342 6.6135 6.2488 8.9186 1.0318 1.0312 1.0838 1.0379 1.0330 1.0857 1.0856 1.0891 1.1032 1.1025 1.0980 1.0995 1.0990 1.1030 1.1038 1.1058 1.0918 1.0919 1.0665 1.0940 1.0641 1.0761 0.0001 0.0008 0.0004 0.0016 0.0044 0.0076 0.0113 0.0106 0.0302 0.0195 0.0380 0.0222 0.0340 0.0369 0.0798 0.0660 0.0172 0.0178 0.0697 0.0469 0.0617 0.0477 0.0562 0.1235 0.1163 0.2047 0.2851 0.3272 0.2629 0.2573 0.2815 0.3259 0.2742 0.4477 0.4291 0.6136 0.4121 0.8495 0.5274 0.6643 0.4619 1.2819 0.9506 0.9358 0.9192 0.9933 0.2400 1.1126 1.1981 0.9886 1.1251 1.5875 0.4781 1.4346 0.8800 1.5937 2.3771 2.3476 1.3063 1.4030 1.8162 1.2231 0.4943 1.6895 1.2666 1.9254 0.9366 3.0993 0.7804 1.0337 0.8425 1.2972 4.3471 3.0981 2.1461 2.0431 2.1774 3.2106 3.5122 2.5188 1.6632 2.7176 3.0044 0.9003 0.9181 1.6806 0.9039 1.3707 1.7570 1.0597 1.1891 1.6085 2.2320 1.0984 2.3181 1.3336 1.4227 1.1509 1.1683 2.1713 1.2364 5.5251 1.2254 1.6411 1.4288 1.6037 7.2244 1.8576 1.5198 3.0401 1.8031 1.7072 2.5155 1.5703 1.7228 1.6782 1.3225 1.3960 2.0436 1.3378 1.3467 4.6598 1.4899 1.3966 1.3744 3.8003 10.5675 11.8441 10.0301 9.8148 14.3346 5.3736 5.3816 5.6726 5.4561 5.4314 5.7578 5.7797 6.0047 6.1436 6.1493 6.1670 6.2103 6.2083 6.3468 6.3570 6.3882 6.3780 6.4847 6.3516 6.5911 7.3132 7.8295 1.8183 0.0610 3.8139 0.1346 0.6329 1.0146 0.6139 1.4384 0.8807 1.5600 3.9819 11.1279 2.6288 3.3126 3.9328 2.5172 1.1773 1.6848 3.8497 1.5707 9.0258 3.1911 4.7245 3.8570 5.6177 4.2090 18.1088 0.5102 14.4546 12.8387 7.6902 0.3737 11.6796 7.3764 1.6594 1.8159 4.9628 26.1104 7.1448 13.8188 38.4373 11.2434 3.1156 3.0080 2.9433 35.4081 141.4328 15.0544 8.3340 6.7169 4.6347 7.8571 26.5771 12.1264 48.7942 4.3633 3.4023 35.0004 86.9547 30.9056 29.2402 4.5147 132.7605 26.8553 5.0154 9.0699 18.1585 21.8421 14.8752 23.2757 18.1600 6.3584 86.1023 144.5038 25.6210 77.4849 239.8340 135.5129 308.1880 41.6676 12.2023 46.8176 0.8599 3.7676 45.7254 11.0171 2.4546 38.7732 152.4404 12.5339 44.8158 65.2902 8.3609 30.3787 215.9536 32.1182 31.7169 130.2874 2.8158 220.9588 2.4651 663.5680 2.2441 4.6719 83.1587 15.4754 185.7225 66.8162 74.0129 63.4323 526.9030 52.4038 114.6099 19.4677 37.6787 37.0557 30.0157 18.6490 65.8075 30.5883 18.2970 597.9813 158.7146 24.8679 16.8437 433.2241 106.5778 240.2285 16.3008 20.2984 460.6059 90.6603 55.3854 8.2280 5.8808 78.0858 53.8529 41.1415 3.8801 25.4664 22.8703 49.8623 22.2641 42.2116 20.4322 19.3171 19.4066 3.3924 5.4069 600.0439 38.7397 44.9951 44.5374 9 8 8 8 8 8 8 8 8 7 7 7 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 0.01 0.03 0.06 0.00 0.06 0.06 -0.01 -0.08 -0.11 -0.01 0.02 -0.02 -0.01 -0.04 -0.13 0.00 0.00 0.00 0.00 0.04 -0.10 0.01 -0.03 0.09 0.00 0.00 -0.03 0.00 0.01 -0.02 -0.01 -0.02 -0.07 0.00 0.00 -0.01 0.00 -0.06 -0.02 0.01 -0.03 0.03 -0.01 0.02 -0.02 0.01 0.04 0.10 0.04 -0.01 0.19 0.00 0.02 0.02 -0.01 -0.02 -0.07 0.00 0.02 0.02 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.04 0.00 0.02 -0.05 0.00 0.02 -0.05 0.00 -0.02 0.05 0.00 0.00 0.00 -0.01 0.00 -0.15 -0.03 -0.09 0.26 0.00 0.10 -0.05 0.02 -0.11 0.01 0.02 -0.08 0.06 -0.02 0.06 -0.07 0.01 0.10 0.11 0.06 -0.07 0.17 0.04 0.04 0.23 0.06 -0.02 0.23 -0.01 -0.07 -0.13 -0.02 0.00 -0.08 0.01 0.04 0.06 0.00 0.00 0.00 0.00 -0.03 0.07 0.00 0.04 -0.08 -0.02 -0.01 -0.14 -0.02 -0.05 -0.15 -0.01 0.02 -0.20 -0.15 -0.07 0.27 0.07 -0.13 0.29 -0.03 -0.12 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