Gaussian 09 GINC-KIMIK2156 CBGUSER 000002800 EM64L-G09RevD.01 13-Apr-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 377.7372999999997 0 1 AuxInfo=1/0/N:8,9,5,6,26,29,22,23,27,28,20,21,24,25,13,14,15,16,4,7,17,10,19,11,12,18,1,3,2/E:(1,2)(3,4)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:57ClONCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s2s4;s5;s6;;s2;s10;s10;s10;s11s13;s11s14;s12;s1s12;s18;s17;s17;s20;s21;s19;s19;s22s23;s24;s25;s27s28;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s13;s14;s15;s16;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28698.inp" -scrdir="/scratch/" chk=000002800.chk nprocshared=12 mem=21GB #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 000002800 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 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 2 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R58 R59 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 27 27 28 28 29 18 7 11 4 5 6 7 30 31 8 32 33 9 34 35 36 37 38 39 40 41 42 43 12 13 14 15 16 17 18 15 44 16 45 46 47 20 21 19 24 25 22 48 23 49 26 50 26 51 27 52 28 53 54 29 55 29 56 57 1.7429 1.4215 1.3704 1.4624 1.4625 1.4623 1.5204 1.0985 1.0956 1.5193 1.0931 1.0972 1.5194 1.0948 1.0973 1.0983 1.0929 1.0943 1.0955 1.096 1.0944 1.0954 1.0962 1.4544 1.3947 1.3949 1.3902 1.3902 1.4978 1.3708 1.3948 1.0874 1.3949 1.0875 1.0862 1.0856 1.3738 1.3739 1.4728 1.3859 1.3858 1.3949 1.086 1.3948 1.086 1.3947 1.086 1.395 1.0861 1.3949 1.0869 1.395 1.0868 1.0861 1.3949 1.086 1.3949 1.086 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 4 4 5 3 3 3 7 7 30 3 3 3 8 8 32 3 3 3 9 9 34 2 2 2 4 4 36 5 5 5 38 38 39 6 6 6 41 41 42 12 12 13 2 2 15 10 10 17 10 10 15 10 10 16 11 11 13 11 11 14 12 12 20 1 1 12 18 18 24 17 17 22 17 17 23 20 20 26 21 21 26 19 19 27 19 19 28 22 22 23 24 24 29 25 25 29 27 27 28 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 11 5 6 6 7 30 31 30 31 31 8 32 33 32 33 33 9 34 35 34 35 35 4 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 13 14 14 15 16 16 17 18 18 15 44 44 16 45 45 13 46 46 14 47 47 20 21 21 12 19 19 24 25 25 22 48 48 23 49 49 26 50 50 26 51 51 27 52 52 28 53 53 23 54 54 29 55 55 29 56 56 28 57 57 116.8029 110.455 110.4563 110.4518 110.6771 111.9157 111.9103 109.843 105.8838 106.354 111.1807 111.3496 112.1388 104.1457 109.9217 107.7585 111.1813 110.6055 111.9734 105.6603 109.577 107.5904 108.7492 111.7971 105.686 108.3222 112.3356 109.9758 112.4825 111.7909 109.5876 108.9812 106.4501 107.2809 112.5485 111.8797 109.4483 109.1284 106.356 107.195 120.039 119.9563 120.0047 119.6389 119.6836 120.6775 121.0997 120.8963 118.004 120.0004 120.9528 119.0467 119.9995 120.9307 119.0691 119.6618 120.5576 119.7805 119.656 122.716 117.6052 118.4402 118.4454 123.1145 123.9812 113.0152 123.0036 119.3353 119.3562 121.3085 118.4478 122.1111 119.4411 118.4376 122.1151 119.4473 119.996 119.9956 120.0084 120.0024 120.008 119.9895 119.3476 121.4033 119.2491 119.3443 121.4045 119.2511 120.0017 120.0022 119.9961 119.9987 120.0061 119.9952 119.999 120.007 119.9939 120.0019 119.9963 120.0018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 11 11 11 7 7 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 3 3 3 30 30 30 31 31 31 3 3 3 32 32 32 33 33 33 3 3 3 34 34 34 35 35 35 13 13 14 14 12 12 14 14 12 12 13 13 2 2 16 16 2 2 15 15 10 10 18 18 10 10 17 17 10 10 44 44 10 10 45 45 12 12 21 21 12 12 20 20 1 1 12 12 18 18 25 25 18 18 24 24 17 17 48 48 17 17 49 49 20 20 50 50 21 21 51 51 19 19 52 52 19 19 53 53 24 24 55 55 25 25 56 56 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 7 7 7 11 11 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 20 20 20 20 21 21 21 21 19 19 19 19 24 24 24 24 25 25 25 25 22 22 22 22 23 23 23 23 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 4 36 37 15 16 7 30 31 7 30 31 8 32 33 8 32 33 9 34 35 9 34 35 2 36 37 2 36 37 2 36 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 17 18 17 18 15 44 15 44 16 45 16 45 13 46 13 46 14 47 14 47 20 21 20 21 1 19 1 19 11 46 11 46 11 47 11 47 22 48 22 48 23 49 23 49 24 25 24 25 27 52 27 52 28 53 28 53 26 50 26 50 26 51 26 51 23 54 23 54 22 54 22 54 29 55 29 55 29 56 29 56 28 57 28 57 27 57 27 57 -150.9125 -31.3558 88.2787 150.0035 -30.0058 59.275 -63.6071 177.1215 -178.2341 58.8837 -60.3877 -177.5012 -61.8516 58.9838 60.0053 175.6549 -63.5097 57.5026 174.5657 -65.4435 179.9953 -62.9416 57.0492 179.2574 57.5572 -64.1185 -56.6649 -178.3651 59.9592 57.786 -63.9142 174.4101 -74.7516 48.2427 167.0475 165.2285 -71.7772 47.0276 50.0205 173.0147 -68.1805 -75.7686 47.5362 166.1988 164.1909 -72.5044 46.1582 48.5445 171.8493 -69.4882 89.9975 -90.1056 -90.0102 89.8866 179.9864 0.0789 -0.0058 -179.9133 -179.9859 0.3154 0.0064 -179.6923 -179.99 -0.0468 0.0194 179.9626 179.9905 -1.7852 -0.0189 178.2054 89.9939 -89.9999 -89.9058 90.1003 0.1756 -179.9073 -179.9244 -0.0073 -0.007 -179.9506 179.9023 -0.0414 0.0059 -178.3082 179.7101 1.3961 -179.9867 -0.0073 0.0068 179.9862 179.9897 0.0064 -0.0038 -179.9872 -90.0721 89.931 90.0026 -89.9943 -179.9817 0.0808 0.0151 -179.9224 179.99 -0.0777 -0.0068 179.9255 -0.0066 -179.9889 -179.9865 0.0311 0.0005 179.985 179.9843 -0.0312 0.0035 -179.9816 179.9859 0.0007 -0.0004 179.9847 -179.985 0.0002 -0.0116 179.9846 179.9273 -0.0765 -0.005 -179.9939 -179.9388 0.0723 0.0 -179.9971 -179.9962 0.0068 0.0084 -179.9946 179.9972 -0.0057 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 307 342 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 57 57 57 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= 27495 NPrTT= 138242 LenC2= 20250 LenP2D= 60487. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 354 RedAO= T EigKep= 5.51D-04 NBF= 354 NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 354 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 307 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00199 0.00332 0.00374 0.00570 0.00585 0.00631 0.00903 0.01037 0.01131 0.01389 0.01770 0.01916 0.01951 0.01997 0.02097 0.02108 0.02154 0.02155 0.02156 0.02157 0.02157 0.02158 0.02159 0.02161 0.02167 0.02169 0.02180 0.02185 0.02191 0.02204 0.02209 0.02218 0.02229 0.02230 0.02266 0.02278 0.02308 0.02344 0.02372 0.02469 0.02757 0.03714 0.04379 0.04697 0.04816 0.05461 0.05565 0.05587 0.05601 0.05644 0.05681 0.05718 0.05729 0.05827 0.08898 0.09484 0.09595 0.11048 0.12825 0.12920 0.13009 0.13397 0.15085 0.15640 0.15833 0.15981 0.15997 0.15999 0.15999 0.16000 0.16000 0.16001 0.16002 0.16007 0.16008 0.16017 0.16023 0.16034 0.16049 0.16077 0.16121 0.16257 0.17896 0.19762 0.20082 0.20803 0.21915 0.22000 0.22002 0.22021 0.22114 0.22234 0.22809 0.23049 0.23481 0.23747 0.24190 0.24947 0.24973 0.25146 0.25776 0.26304 0.27444 0.27678 0.30400 0.30510 0.31151 0.31551 0.32794 0.33339 0.33796 0.33915 0.33987 0.34110 0.34117 0.34170 0.34181 0.34208 0.34332 0.34333 0.34427 0.34522 0.34650 0.34749 0.35063 0.35126 0.35173 0.35191 0.35242 0.35258 0.35268 0.35269 0.35274 0.35275 0.35281 0.35301 0.35351 0.35399 0.35549 0.36396 0.37831 0.38106 0.39501 0.42221 0.42346 0.42454 0.42627 0.42872 0.43529 0.43810 0.44997 0.46323 0.46476 0.46485 0.46509 0.46549 0.46943 0.47305 0.47684 0.48103 0.48196 0.49847 0.50192 0.54141 0.55750 RFO step: Lambda=-3.71890805D-08. 1 2 0.00148922 0.00000098 0.00000065 0.00000002 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 R58 R59 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 3.51691 2.78904 2.64625 2.80431 2.81339 2.80956 2.89982 2.10605 2.08629 2.91154 2.09089 2.11554 2.91038 2.08830 2.11533 2.09221 2.09604 2.08816 2.08603 2.09024 2.08883 2.08602 2.09019 2.82199 2.69276 2.68171 2.67953 2.68039 2.84203 2.60159 2.65359 2.06979 2.66446 2.06819 2.06770 2.06701 2.68791 2.68682 2.80143 2.69200 2.68807 2.66715 2.07038 2.66576 2.06923 2.67361 2.07089 2.67380 2.07071 2.66391 2.06828 2.66483 2.06890 2.07076 2.67361 2.07057 2.67383 2.07067 2.07062 2.05886 1.96590 1.98456 1.98122 1.91711 1.96477 1.91794 1.90409 1.89559 1.86252 1.97371 1.87939 1.94181 1.89418 1.91645 1.85335 1.96795 1.87857 1.94470 1.89404 1.91674 1.85740 1.86275 1.92788 1.91512 1.92429 1.93540 1.89848 1.95347 1.92298 1.92741 1.88248 1.87734 1.89845 1.95204 1.92161 1.92882 1.88397 1.87709 1.89866 2.09778 2.12872 2.05586 2.01867 2.17392 2.09057 2.02390 2.16875 2.09024 2.11805 2.08230 2.08279 2.12223 2.08322 2.07770 2.09296 2.07191 2.11831 2.08645 2.11405 2.08269 2.09539 2.11899 2.06781 2.07744 1.95611 2.24944 2.09203 2.12225 2.06844 2.10776 2.08142 2.09400 2.10738 2.08111 2.09464 2.09846 2.08932 2.09540 2.09968 2.08846 2.09503 2.10573 2.08300 2.09444 2.10666 2.08110 2.09543 2.08504 2.09909 2.09902 2.10043 2.08698 2.09574 2.09990 2.08843 2.09484 2.08495 2.09905 2.09913 -3.11708 -1.02507 1.06786 -3.12907 0.00533 1.54097 -0.58450 -2.65780 -2.45687 1.70084 -0.37246 -2.67099 -0.57839 1.44579 1.32517 -2.86542 -0.84123 1.29520 -2.89961 -0.86946 -2.71023 -0.62186 1.40830 -3.02495 1.16391 -0.93979 -0.86365 -2.95797 1.22151 1.16021 -0.93412 -3.03782 -1.07105 1.02348 3.12110 3.12803 -1.06063 1.03700 1.10916 -3.07950 -0.98187 -1.06920 1.02535 3.12326 3.13458 -1.05406 1.04385 1.11080 -3.07784 -0.97993 0.75289 -2.36231 -2.34417 0.82381 -3.12104 0.03049 -0.02215 3.12938 3.10652 -0.02554 0.00843 -3.12362 3.13634 -0.00415 0.00157 -3.13892 3.13411 -0.00724 -0.01495 3.12688 0.78549 -2.30728 -2.38123 0.80919 0.20911 -2.90952 -2.90515 0.25940 0.01738 -3.12535 -3.13416 0.00630 0.00985 -3.13198 -3.14125 0.00011 -3.11830 0.02521 -0.02411 3.11940 3.11083 -0.02045 0.01732 -3.11396 -2.38669 0.72159 0.73324 -2.44167 3.13042 -0.00563 0.02112 -3.11493 -3.13339 0.00425 -0.02468 3.11296 0.01393 -3.13155 -3.12959 0.00812 -0.00032 -3.13599 3.13088 -0.00479 0.00350 3.13549 -3.13420 -0.00220 -0.01026 3.14093 3.12539 -0.00660 -0.00540 -3.13742 3.13061 -0.00141 0.01254 -3.13445 -3.12507 0.01113 -0.00720 -3.13770 3.12477 -0.00573 0.00366 3.13416 -3.13251 -0.00201 -0.00002 0.00003 0.00000 -0.00005 0.00000 -0.00003 0.00002 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00003 -0.00001 -0.00001 0.00003 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00006 -0.00003 -0.00004 0.00004 -0.00003 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00005 -0.00006 0.00001 -0.00005 0.00004 0.00001 -0.00007 -0.00005 0.00012 -0.00001 -0.00002 0.00003 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00005 0.00006 -0.00001 -0.00005 0.00003 0.00002 -0.00003 0.00003 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00043 -0.00036 -0.00036 0.00010 0.00005 0.00013 0.00016 0.00017 0.00037 0.00039 0.00040 -0.00058 -0.00064 -0.00072 -0.00071 -0.00078 -0.00085 -0.00045 -0.00039 -0.00037 -0.00034 -0.00028 -0.00026 0.00008 0.00008 0.00002 0.00006 0.00006 0.00000 0.00002 0.00002 -0.00003 -0.00066 -0.00060 -0.00064 -0.00059 -0.00052 -0.00056 -0.00053 -0.00046 -0.00050 -0.00012 -0.00013 -0.00014 -0.00019 -0.00020 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-0.00001 0.00003 -0.00002 0.00000 0.00002 -0.00002 0.00002 -0.00001 -0.00002 0.00004 -0.00002 0.00003 -0.00001 -0.00002 -0.00024 -0.00015 -0.00018 0.00011 0.00003 0.00041 0.00050 0.00052 0.00062 0.00071 0.00073 -0.00130 -0.00142 -0.00147 -0.00144 -0.00155 -0.00160 -0.00068 -0.00068 -0.00070 -0.00058 -0.00059 -0.00061 0.00034 0.00038 0.00025 0.00038 0.00042 0.00028 0.00021 0.00025 0.00011 -0.00157 -0.00142 -0.00155 -0.00148 -0.00132 -0.00146 -0.00136 -0.00121 -0.00134 0.00003 0.00010 0.00005 -0.00004 0.00003 -0.00003 0.00010 0.00016 0.00011 0.00060 0.00043 0.00087 0.00070 0.00033 0.00028 0.00007 0.00001 -0.00036 -0.00037 -0.00009 -0.00010 -0.00018 -0.00015 -0.00010 -0.00007 0.00016 0.00003 0.00007 -0.00005 -0.00080 -0.00083 -0.00064 -0.00068 0.00020 0.00040 0.00003 0.00022 0.00003 -0.00001 0.00008 0.00005 0.00002 0.00015 0.00003 0.00016 -0.00002 0.00004 0.00003 0.00008 0.00005 0.00002 0.00001 -0.00001 0.00020 0.00017 0.00002 -0.00001 -0.00012 -0.00015 -0.00009 -0.00012 0.00011 0.00012 0.00008 0.00008 -0.00003 -0.00003 -0.00009 -0.00009 -0.00003 0.00000 -0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00002 0.00006 -0.00001 0.00003 0.00004 0.00003 0.00006 0.00006 -0.00001 -0.00001 -0.00002 -0.00001 0.00003 0.00002 0.00003 0.00003 -0.00004 -0.00003 -0.00004 -0.00003 3.51680 2.78915 2.64630 2.80416 2.81331 2.80944 2.89987 2.10608 2.08630 2.91158 2.09090 2.11561 2.91036 2.08829 2.11539 2.09223 2.09603 2.08815 2.08604 2.09025 2.08887 2.08603 2.09021 2.82202 2.69274 2.68167 2.67955 2.68037 2.84192 2.60160 2.65361 2.06979 2.66449 2.06820 2.06770 2.06701 2.68793 2.68684 2.80146 2.69199 2.68807 2.66714 2.07039 2.66576 2.06923 2.67362 2.07090 2.67380 2.07072 2.66392 2.06829 2.66484 2.06891 2.07076 2.67360 2.07057 2.67385 2.07067 2.07062 2.05878 1.96583 1.98458 1.98140 1.91722 1.96482 1.91799 1.90393 1.89560 1.86244 1.97389 1.87930 1.94188 1.89405 1.91643 1.85332 1.96804 1.87863 1.94473 1.89397 1.91669 1.85734 1.86262 1.92784 1.91509 1.92444 1.93543 1.89850 1.95365 1.92288 1.92732 1.88256 1.87728 1.89844 1.95217 1.92167 1.92875 1.88393 1.87705 1.89862 2.09786 2.12857 2.05592 2.01864 2.17391 2.09061 2.02392 2.16860 2.09037 2.11802 2.08229 2.08283 2.12221 2.08321 2.07772 2.09294 2.07190 2.11835 2.08642 2.11406 2.08271 2.09534 2.11909 2.06776 2.07743 1.95617 2.24939 2.09193 2.12230 2.06848 2.10779 2.08143 2.09396 2.10740 2.08114 2.09460 2.09846 2.08931 2.09540 2.09970 2.08842 2.09505 2.10572 2.08296 2.09449 2.10664 2.08108 2.09546 2.08502 2.09909 2.09904 2.10042 2.08700 2.09573 2.09989 2.08846 2.09482 2.08498 2.09904 2.09911 -3.11732 -1.02522 1.06768 -3.12896 0.00536 1.54138 -0.58400 -2.65728 -2.45625 1.70155 -0.37172 -2.67229 -0.57981 1.44432 1.32374 -2.86697 -0.84283 1.29452 -2.90030 -0.87016 -2.71081 -0.62245 1.40769 -3.02461 1.16429 -0.93954 -0.86327 -2.95755 1.22180 1.16041 -0.93387 -3.03771 -1.07262 1.02206 3.11955 3.12655 -1.06195 1.03554 1.10780 -3.08070 -0.98321 -1.06917 1.02544 3.12330 3.13454 -1.05403 1.04382 1.11089 -3.07768 -0.97982 0.75348 -2.36189 -2.34330 0.82451 -3.12071 0.03077 -0.02209 3.12939 3.10616 -0.02591 0.00834 -3.12372 3.13616 -0.00429 0.00147 -3.13898 3.13427 -0.00721 -0.01488 3.12683 0.78469 -2.30811 -2.38187 0.80851 0.20931 -2.90913 -2.90512 0.25963 0.01740 -3.12536 -3.13408 0.00634 0.00987 -3.13183 -3.14122 0.00026 -3.11832 0.02524 -0.02409 3.11947 3.11088 -0.02042 0.01733 -3.11398 -2.38649 0.72176 0.73326 -2.44169 3.13029 -0.00578 0.02103 -3.11504 -3.13328 0.00436 -0.02460 3.11304 0.01390 -3.13158 -3.12967 0.00803 -0.00035 -3.13600 3.13087 -0.00477 0.00351 3.13547 -3.13419 -0.00222 -0.01023 3.14099 3.12539 -0.00658 -0.00536 -3.13739 3.13068 -0.00135 0.01252 -3.13447 -3.12508 0.01111 -0.00717 -3.13768 3.12481 -0.00570 0.00362 3.13413 -3.13255 -0.00204 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000008 0.008383 0.001489 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.729148e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 27 27 28 28 29 18 7 11 4 5 6 7 30 31 8 32 33 9 34 35 36 37 38 39 40 41 42 43 12 13 14 15 16 17 18 15 44 16 45 46 47 20 21 19 24 25 22 48 23 49 26 50 26 51 27 52 28 53 54 29 55 29 56 57 1.8611 1.4759 1.4003 1.484 1.4888 1.4868 1.5345 1.1145 1.104 1.5407 1.1065 1.1195 1.5401 1.1051 1.1194 1.1072 1.1092 1.105 1.1039 1.1061 1.1054 1.1039 1.1061 1.4933 1.4249 1.4191 1.4179 1.4184 1.5039 1.3767 1.4042 1.0953 1.41 1.0944 1.0942 1.0938 1.4224 1.4218 1.4825 1.4245 1.4225 1.4114 1.0956 1.4107 1.095 1.4148 1.0959 1.4149 1.0958 1.4097 1.0945 1.4102 1.0948 1.0958 1.4148 1.0957 1.4149 1.0957 1.0957 -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 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 7 4 4 5 3 3 3 7 7 30 3 3 3 8 8 32 3 3 3 9 9 34 2 2 2 4 4 36 5 5 5 38 38 39 6 6 6 41 41 42 12 12 13 2 2 15 10 10 17 10 10 15 10 10 16 11 11 13 11 11 14 12 12 20 1 1 12 18 18 24 17 17 22 17 17 23 20 20 26 21 21 26 19 19 27 19 19 28 22 22 23 24 24 29 25 25 29 27 27 28 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 11 5 6 6 7 30 31 30 31 31 8 32 33 32 33 33 9 34 35 34 35 35 4 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 13 14 14 15 16 16 17 18 18 15 44 44 16 45 45 13 46 46 14 47 47 20 21 21 12 19 19 24 25 25 22 48 48 23 49 49 26 50 50 26 51 51 27 52 52 28 53 53 23 54 54 29 55 55 29 56 56 28 57 57 117.964 112.6376 113.7071 113.5158 109.8424 112.5728 109.8897 109.0963 108.6093 106.7145 113.0852 107.6812 111.2577 108.5286 109.8044 106.1894 112.7551 107.6343 111.4234 108.5207 109.821 106.421 106.7276 110.4594 109.7282 110.2535 110.8905 108.7749 111.9256 110.1785 110.4322 107.8581 107.5638 108.7732 111.8437 110.1 110.5131 107.9436 107.5494 108.7854 120.194 121.9668 117.792 115.6614 124.5565 119.7809 115.9611 124.2601 119.7617 121.3555 119.3069 119.3352 121.5948 119.3595 119.0435 119.9177 118.7119 121.3703 119.5447 121.1261 119.3291 120.057 121.409 118.4766 119.0286 112.0767 128.8837 119.8643 121.5959 118.5131 120.7657 119.2567 119.9776 120.7442 119.2391 120.0141 120.233 119.7091 120.0575 120.3028 119.6601 120.0362 120.6496 119.3468 120.0028 120.7024 119.2381 120.0591 119.4641 120.2687 120.2649 120.346 119.575 120.0768 120.3157 119.658 120.0256 119.4588 120.2668 120.2713 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 11 11 11 7 7 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 3 3 3 30 30 30 31 31 31 3 3 3 32 32 32 33 33 33 3 3 3 34 34 34 35 35 35 13 13 14 14 12 12 14 14 12 12 13 13 2 2 16 16 2 2 15 15 10 10 18 18 10 10 17 17 10 10 44 44 10 10 45 45 12 12 21 21 12 12 20 20 1 1 12 12 18 18 25 25 18 18 24 24 17 17 48 48 17 17 49 49 20 20 50 50 21 21 51 51 19 19 52 52 19 19 53 53 24 24 55 55 25 25 56 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 7 7 7 11 11 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 20 20 20 20 21 21 21 21 19 19 19 19 24 24 24 24 25 25 25 25 22 22 22 22 23 23 23 23 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 4 36 37 15 16 7 30 31 7 30 31 8 32 33 8 32 33 9 34 35 9 34 35 2 36 37 2 36 37 2 36 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 17 18 17 18 15 44 15 44 16 45 16 45 13 46 13 46 14 47 14 47 20 21 20 21 1 19 1 19 11 46 11 46 11 47 11 47 22 48 22 48 23 49 23 49 24 25 24 25 27 52 27 52 28 53 28 53 26 50 26 50 26 51 26 51 23 54 23 54 22 54 22 54 29 55 29 55 29 56 29 56 28 57 28 57 27 57 27 -178.5955 -58.7322 61.1838 -179.2827 0.3054 88.2911 -33.4896 -152.2808 -140.7683 97.451 -21.3402 -153.0364 -33.1396 82.8379 75.9267 -164.1764 -48.1989 74.2096 -166.1356 -49.8164 -155.2845 -35.6297 80.6896 -173.3169 66.6871 -53.8459 -49.4834 -169.4794 69.9876 66.4749 -53.5211 -174.0541 -61.3666 58.6409 178.8259 179.2232 -60.7693 59.4157 63.5504 -176.4422 -56.2571 -61.2606 58.748 178.9495 179.5982 -60.3932 59.8083 63.6439 -176.3475 -56.1461 43.1373 -135.3506 -134.3111 47.2009 -178.8225 1.7471 -1.2694 179.3003 177.9903 -1.4634 0.4832 -178.9704 179.6991 -0.2375 0.0899 -179.8467 179.5712 -0.415 -0.8566 179.1573 45.0051 -132.1974 -136.4344 46.363 11.9809 -166.7033 -166.453 14.8627 0.9956 -179.0695 -179.5742 0.3607 0.5643 -179.4493 -179.9804 0.006 -178.6654 1.4443 -1.3815 178.7282 178.2377 -1.1715 0.9922 -178.417 -136.7471 41.344 42.0114 -139.8975 179.3597 -0.3226 1.2101 -178.4722 -179.5301 0.2432 -1.414 178.3593 0.7984 -179.4243 -179.3121 0.4652 -0.0183 -179.6791 179.3864 -0.2745 0.2004 179.6506 -179.5762 -0.126 -0.5877 179.962 179.0718 -0.3784 -0.3093 -179.761 179.3709 -0.0807 0.7183 -179.591 -179.0531 0.6375 -0.4126 -179.7772 179.0364 -0.3283 0.2098 179.5744 -179.4797 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 377.7372999999997 AuxInfo=1/0/N:8,9,5,6,26,29,22,23,27,28,20,21,24,25,13,14,15,16,4,7,17,10,19,11,12,18,1,3,2/E:(1,2)(3,4)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:57ClONCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s2s4;s5;s6;;s2;s10;s10;s10;s11s13;s11s14;s12;s1s12;s18;s17;s17;s20;s21;s19;s19;s22s23;s24;s25;s27s28;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s13;s14;s15;s16;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3261114 0.0554427 0.0521771 -9.94050 -9.91193 -9.91149 -9.91065 -9.90996 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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 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 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 1 0.0591 -1.2898 1.0541 1.6668 -146.3781 -186.5654 -162.9691 2.1438 3.5529 -2.2721 18.9261 -21.2612 2.3351 2.1438 3.5529 -2.2721 -25.0227 -83.7237 -3.0670 -47.5236 -25.8896 2.4000 -64.8031 -24.2446 4.6360 -16.9606 -21384.7849 -3036.0967 -1476.2234 -135.6021 -57.5809 202.1971 17.8061 -70.3950 37.9218 -4319.1968 -3987.6139 -732.2361 -48.6121 -33.2529 -14.4140 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 377.7372999999997 AuxInfo=1/0/N:8,9,5,6,26,29,22,23,27,28,20,21,24,25,13,14,15,16,4,7,17,10,19,11,12,18,1,3,2/E:(1,2)(3,4)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:57ClONCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s2s4;s5;s6;;s2;s10;s10;s10;s11s13;s11s14;s12;s1s12;s18;s17;s17;s20;s21;s19;s19;s22s23;s24;s25;s27s28;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s13;s14;s15;s16;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2979067 0.0530891 0.0486486 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= 328 329 329 329 329 MxSgAt= 57 MxSgA2= 57. 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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= 27495 NPrTT= 138242 LenC2= 19862 LenP2D= 59054. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 354 RedAO= T EigKep= 6.29D-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= 325 326 326 326 326 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1595.35324002974 -1595.49910577321 -0.145865743467 -1595.77614867443 -0.277042901220 -1595.00447558400 0.771673090429 -1595.78123411025 -0.776758526253 -1595.88158929560 -0.100355185349 -1595.88301637267 -0.001427077064 -1595.88314917259 -0.000132799925 -1595.88318072559 -0.000031552999 -1595.88320866789 -0.000027942300 -1595.88320882596 -0.000000158069 -1595.88320919261 -0.000000366656 -1595.88320957214 -0.000000379529 -1595.88320964959 -0.000000077446 -1595.88320965210 -0.000000002507 -1595.88320965220 -0.000000000106 -1595.88320965228 -0.000000000082 -1595.88320965 17 1.590754395642e+03 -9.110142709564e+03 3.235597779716e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1996920274. IVT= 400984 IEndB= 400984 NGot= 2818572288 MDV= 844021275 LenX= 844021275 LenY= 843895518 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 62835 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.32677006e-02 -5.07434481e-01 4.14703639e-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 17 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 0.026813715 0.029761291 -0.004387486 0.005520939 -0.004919297 -0.038634543 -0.005412542 0.000962016 0.001108085 -0.012836978 -0.000168944 -0.003514725 0.000961720 0.010293026 0.019051791 0.000529527 0.019415177 -0.003726996 0.011971643 -0.001162711 0.013766988 0.010162166 -0.003850195 0.008859221 0.006677254 0.003776249 -0.011323761 -0.002730624 -0.003804816 0.002310190 0.003790434 -0.000847745 0.006228372 -0.020521029 0.029937089 0.002227536 0.004591660 -0.003618830 -0.009867767 0.004473469 -0.001807886 0.006934675 -0.002179071 -0.002440902 -0.017472502 -0.009751022 0.001498321 0.020018131 0.035162556 0.038021708 -0.005879520 -0.013895122 -0.041111615 0.002761168 0.022073180 -0.004779147 -0.002873610 -0.006571269 -0.013442896 0.024188092 -0.012850417 -0.014231147 -0.020761174 -0.002562964 -0.005482555 0.012966069 -0.006097735 -0.006094393 -0.011412859 -0.005814806 0.003090773 0.017939612 -0.010652646 0.002532375 -0.015760621 -0.008565124 -0.010136572 0.001274440 -0.004067099 0.001409664 0.011222603 -0.006976249 0.001010945 -0.009751557 -0.012682143 0.002707126 0.001719472 0.004348344 -0.012757493 -0.005030538 0.002066254 0.005330718 -0.001790438 -0.008800136 -0.001766374 -0.002920676 0.004660472 -0.013517410 -0.005161844 0.001356003 -0.001184433 0.008022785 0.007249968 -0.012785439 -0.004124084 -0.002682893 0.004373082 0.003907962 0.004085971 -0.001772234 0.010634097 0.006239331 0.002081356 -0.000951046 -0.002522687 0.005309207 -0.001152145 0.000345944 -0.003864488 0.005949758 -0.003759762 -0.001264406 -0.005162633 -0.004431850 0.002721166 0.002989373 0.005935319 0.002658878 -0.002479890 -0.004358078 0.001067318 -0.003014415 -0.003819651 0.000980364 0.004030943 0.005149580 -0.000570977 -0.003907066 0.006076108 -0.000245098 0.002183186 0.003820526 0.004296756 0.002868133 0.002877128 0.004171506 -0.003998983 -0.001729772 -0.002635522 0.006097885 -0.003281715 -0.002833125 -0.005244834 0.005625363 -0.000807812 0.002561044 0.004677668 -0.000962989 -0.004078280 -0.004346927 -0.005063023 0.000710054 -0.002548449 0.000676043 0.006173557 -0.004145177 0.000459476 -0.005233733 -0.006648304 0.001388844 0.000912504 0.041111615 0.010194142 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1595.93368706274 -1595.93369849473 -0.000011431989 -1595.93369844378 0.000000050956 -1595.93369853777 -0.000000093994 -1595.93369854484 -0.000000007064 -1595.93369854797 -0.000000003133 -1595.93369854811 -0.000000000145 -1595.93369854817 -0.000000000056 -1595.93369855 8 1.588616628133e+03 -8.986769918817e+03 3.175222433668e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1996920274. IVT= 400984 IEndB= 400984 NGot= 2818572288 MDV= 844021275 LenX= 844021275 LenY= 843895518 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 62835 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.689124 -18.788987 -13.988892 -9.963125 -9.960343 -9.948798 -9.925636 -9.925158 -9.921820 -9.921422 -9.921130 -9.919609 -9.911864 -9.909094 -9.908385 -9.908207 -9.908060 -9.907751 -9.907573 -9.906985 -9.906876 -9.905948 -9.905866 -9.905582 -9.904300 -9.903975 -9.900093 -9.884027 -9.882613 -9.168130 -6.993601 -6.980695 -6.979763 -0.965219 -0.836773 -0.803116 -0.780677 -0.773337 -0.761960 -0.720867 -0.700755 -0.687545 -0.686402 -0.676698 -0.675415 -0.674745 -0.666880 -0.644296 -0.627753 -0.578717 -0.570245 -0.560832 -0.550138 -0.544919 -0.543814 -0.538736 -0.524048 -0.508063 -0.493580 -0.477022 -0.471359 -0.449716 -0.441423 -0.431657 -0.428947 -0.421073 -0.412876 -0.406460 -0.405313 -0.401524 -0.397077 -0.393244 -0.389857 -0.383907 -0.379598 -0.374775 -0.373567 -0.373150 -0.361865 -0.359286 -0.344959 -0.339023 -0.336667 -0.332637 -0.329067 -0.326125 -0.320062 -0.317226 -0.313774 -0.310462 -0.308530 -0.304311 -0.300260 -0.297822 -0.295512 -0.293183 -0.289227 -0.278665 -0.273920 -0.257531 -0.241456 -0.236287 -0.229230 -0.225073 -0.222242 -0.205465 -0.176472 -0.162720 -0.081324 -0.044811 -0.041505 -0.034634 -0.033048 -0.029124 0.000569 0.020378 0.051258 0.078283 0.084489 0.086552 0.091907 0.095920 0.096864 0.100362 0.104446 0.109173 0.113950 0.117377 0.125120 0.128711 0.130238 0.131297 0.133835 0.137550 0.141258 0.141949 0.142903 0.145188 0.154242 0.154710 0.157475 0.160284 0.163086 0.164707 0.169363 0.170248 0.177118 0.181088 0.186516 0.187940 0.194756 0.196959 0.200958 0.204904 0.207760 0.212136 0.212524 0.215707 0.219410 0.224472 0.227549 0.233665 0.239654 0.246590 0.256727 0.259297 0.260000 0.265269 0.271817 0.274768 0.275625 0.279282 0.283640 0.290513 0.295577 0.300638 0.305926 0.308208 0.310829 0.314395 0.315723 0.324612 0.330353 0.331787 0.335270 0.337672 0.343127 0.349193 0.351982 0.355314 0.358504 0.360807 0.363666 0.365769 0.369898 0.374473 0.378510 0.382805 0.386640 0.389843 0.393182 0.395101 0.398078 0.401779 0.409151 0.409735 0.413156 0.417808 0.419675 0.424809 0.430670 0.431971 0.439948 0.441219 0.445974 0.450558 0.453100 0.456491 0.459974 0.460777 0.466665 0.473536 0.482769 0.488812 0.490638 0.494176 0.506123 0.507563 0.519124 0.537274 0.548934 0.551195 0.561615 0.572218 0.574855 0.584832 0.595640 0.607520 0.620581 0.623870 0.627090 0.632422 0.639589 0.648872 0.650725 0.654850 0.665093 0.680887 0.687805 0.689096 0.707840 0.721639 0.728417 0.732782 0.745192 0.763179 0.792108 0.794203 0.810972 0.830467 0.838228 0.852309 0.874679 0.881295 0.886776 0.892944 0.902430 0.908001 0.911482 0.920258 0.925002 0.930049 0.939570 0.939717 0.947627 0.961424 0.966779 0.972402 0.985273 0.991741 0.993167 1.000851 1.028498 1.039400 1.052102 1.053263 1.063758 1.068200 1.073051 1.083855 1.088570 1.100559 1.110758 1.115503 1.120833 1.123609 1.136769 1.140400 1.147937 1.163704 1.182765 1.188308 1.191293 1.215338 1.218999 1.230900 1.264274 1.273667 1.282486 1.291073 1.313439 1.339176 1.362436 1.392847 1.409926 1.420756 1.491273 1.501159 1.512948 1.520442 1.811724 5.912577 5.936709 5.983569 8.842617 22.261335 22.395816 22.421436 22.493588 22.502982 22.529840 22.551949 22.552526 22.559192 22.565535 22.579904 22.591107 22.606083 22.627681 22.643022 22.647002 22.652267 22.665782 22.673784 22.690567 22.691892 22.729597 22.767840 22.776176 22.779291 22.790884 31.535042 41.570152 217.744151 137.016861 29.116003 22.049886 15.956765 15.955551 15.958151 15.953910 15.954338 15.957271 15.959315 15.954136 15.959345 15.953895 15.955988 15.955923 15.954007 15.955919 15.955785 15.955827 15.955667 15.954639 15.954110 15.954310 15.954261 15.954335 15.954249 15.954206 15.957131 15.957106 21.398125 20.479591 20.496613 20.497529 2.528517 1.721245 1.704469 1.538134 1.535613 2.001685 1.937435 1.627133 1.398918 1.727214 1.601176 1.630050 1.616965 1.696006 1.662424 1.726122 1.582281 1.568064 1.383738 1.474483 1.462374 1.504690 1.545334 1.569573 1.333493 1.280987 1.408148 1.041785 1.300830 1.042645 1.436239 1.301146 1.292170 1.385617 1.180894 1.400957 1.357866 1.135663 1.278663 1.362452 1.272018 1.137629 1.188866 1.189067 1.197310 1.243681 1.596197 1.245713 1.262846 1.354049 1.149087 1.256634 1.044355 1.203841 1.312447 1.377145 1.271591 1.198837 1.395280 1.376963 1.498660 1.417030 1.596002 1.265103 1.826536 1.713556 2.127337 1.492970 1.404641 1.207815 1.232177 1.205438 1.537444 1.618235 1.707872 1.568014 1.361068 1.443790 1.515655 1.649782 1.507286 2.337993 1.697631 2.081526 1.120797 1.042031 1.104471 1.536954 1.255921 1.361938 1.103227 1.455271 1.371525 1.700545 1.308378 1.591212 1.350820 1.154547 1.130170 1.126530 1.180167 1.171523 1.201577 1.165457 1.264727 1.414626 1.409376 1.287931 1.219580 1.222595 1.334572 1.172925 1.057447 1.117031 1.423532 1.203312 1.197759 1.232596 1.551875 1.241358 1.344081 1.154901 1.227190 1.228963 1.409647 1.046078 1.327851 1.510500 1.337056 1.135544 1.593371 1.362289 1.354900 1.259661 1.322400 1.386655 1.386026 1.499567 1.437978 1.586479 1.363236 1.452060 1.508385 1.367651 1.469992 1.522461 1.579227 1.476515 1.698442 1.398730 1.695587 1.679129 1.746293 1.803341 1.560526 1.541861 1.684770 1.780053 1.660236 1.696506 1.605976 1.620632 1.493821 1.949598 1.846809 1.939390 1.669209 1.770023 1.892205 2.142621 1.934978 1.915229 1.959343 2.115869 1.813806 1.936156 1.930108 1.760091 2.113992 2.086998 2.085453 1.946496 2.080882 2.007533 2.139470 2.125709 1.735137 1.978820 2.120410 2.029782 2.080330 1.849303 2.029509 2.130418 2.307622 2.097993 2.245687 2.338447 2.116059 2.209061 2.196167 2.248009 2.104508 2.021449 2.150735 3.206189 2.872257 2.411142 2.698722 2.482838 2.283999 2.143739 2.004468 2.147118 2.164693 2.637502 2.014639 2.691735 2.505915 2.392650 2.506650 2.884572 2.315887 2.412965 2.413659 2.447656 2.562983 2.710727 2.429189 2.858122 2.802326 2.826963 2.894276 2.960154 2.891542 2.854167 2.913045 2.854036 2.933126 2.859696 2.844054 2.897447 2.883471 2.946207 2.904277 2.986254 2.909886 2.859363 2.991609 2.908313 3.086798 2.610861 3.083418 2.660182 3.030040 2.686719 2.632330 2.694994 2.811207 2.631330 2.702014 2.732816 2.556247 2.978694 2.759739 2.729924 2.655424 2.700207 2.677447 2.678535 2.785378 2.850357 2.809360 2.841125 3.003166 3.324474 2.902532 2.840822 2.781584 2.719844 2.790814 2.896723 2.916136 2.911784 3.405491 2.941979 3.465714 5.358583 16.517798 16.580743 16.510178 34.863348 57.409600 57.406195 57.405966 57.404380 57.408258 57.405867 57.405810 57.410983 57.405559 57.408611 57.407985 57.402770 57.401566 57.379969 57.383001 57.398549 57.386526 57.391452 57.396282 57.398046 57.402472 57.399762 57.393801 57.379970 57.387497 57.381824 80.072379 105.841554 561.942969 1.588616628132D+03 PT29002.900S 2017-04-13T02:42:35.000+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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 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 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 0.74382 1.22403 0.97468 1.00941 1.08875 0.92230 1.79788 1.78925 1.80141 0.22735 0.22796 0.22757 0.86541 0.75668 0.90451 0.81402 0.66632 0.94531 1.13218 0.85951 0.93406 0.88971 1.00013 1.26420 1.21845 0.16805 0.42974 0.35839 1.15940 0.83084 0.83631 0.74317 0.95243 1.12511 0.94667 0.09709 0.27622 0.08011 1.17425 0.81410 0.73166 0.62918 0.85457 0.93120 0.88267 0.05497 0.18480 0.12195 1.17427 0.81421 0.73479 0.59198 0.93421 0.87614 0.85236 0.13813 0.13534 0.06642 1.17427 0.81422 0.73490 0.59009 0.83826 0.92291 0.89951 0.10418 0.14898 0.09291 1.17431 0.81408 0.74505 0.62689 0.84530 0.94414 0.83634 0.07453 0.18709 0.11918 1.17420 0.81431 0.72519 0.68201 0.91087 0.92137 0.89766 0.20147 0.22558 0.19099 1.17420 0.81431 0.72546 0.68521 0.92659 0.90480 0.89888 0.24281 0.19635 0.17832 1.17425 0.81380 0.75107 0.42382 0.90893 0.80981 0.92898 -0.15131 0.21500 -0.21158 1.17438 0.81397 0.77686 0.26600 0.78509 0.81806 0.96891 -0.04550 0.18216 -0.09946 1.17430 0.81379 0.74496 0.45084 0.91765 0.89925 0.79694 -0.10183 -0.10738 0.25627 1.17436 0.81396 0.75311 0.53128 0.92554 0.76980 0.93430 0.09221 0.23046 0.12913 1.17436 0.81391 0.75075 0.54811 0.92082 0.76869 0.93998 0.06442 0.22734 0.17442 1.17430 0.81405 0.74851 0.53270 0.92408 0.79085 0.93654 0.05979 0.24180 0.16887 1.17426 0.81404 0.74734 0.52340 0.93544 0.80408 0.92559 0.05839 0.27228 0.11878 1.17429 0.81373 0.75464 0.43302 0.83745 0.85619 0.94413 0.01515 0.01942 -0.24195 1.17443 0.81372 0.74123 0.70945 0.87339 0.84875 0.84524 0.10708 0.03853 0.33838 1.17428 0.81379 0.75497 0.37013 0.89889 0.80081 0.93961 -0.23293 0.19517 -0.22051 1.17432 0.81393 0.75230 0.53248 0.84283 0.86682 0.93806 0.18148 0.12860 0.16965 1.17432 0.81394 0.75242 0.53188 0.83897 0.86617 0.94253 0.15233 0.12413 0.20296 1.17438 0.81407 0.75550 0.51151 0.82960 0.85501 0.94075 0.13153 0.11233 0.11984 1.17438 0.81407 0.75556 0.51168 0.83312 0.85555 0.93655 0.16972 0.11763 0.07517 1.17435 0.81396 0.75374 0.53088 0.92977 0.77164 0.93544 0.07893 0.22154 0.15889 1.17435 0.81396 0.75378 0.53069 0.92282 0.77165 0.94242 0.03137 0.22237 0.20502 1.17437 0.81413 0.75500 0.52019 0.84080 0.86821 0.91856 0.19811 0.18801 -0.02820 1.17438 0.81410 0.75589 0.50902 0.92103 0.76299 0.94244 0.00007 0.23345 0.12277 1.17438 0.81410 0.75588 0.50931 0.92671 0.76270 0.93694 0.05758 0.23210 0.06662 1.17438 0.81413 0.75599 0.51978 0.93883 0.76561 0.92068 0.14814 0.23597 -0.02830 0.51842 0.29003 0.51916 0.23600 0.52512 0.26079 0.52007 0.29424 0.52263 0.24660 0.52072 0.29834 0.51567 0.25805 0.52683 0.25231 0.51785 0.25811 0.51148 0.25300 0.51469 0.26871 0.51785 0.25428 0.51151 0.25304 0.51453 0.26564 0.51961 0.24340 0.52009 0.24634 0.51601 0.23069 0.52060 0.22632 0.52027 0.24014 0.52017 0.23954 0.52128 0.24681 0.52120 0.24664 0.51951 0.23564 0.51947 0.23528 0.52052 0.24699 0.52091 0.24654 0.52089 0.24642 0.52057 0.24612 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 Cl O N C C C C C C C C C C C C C C C C C C C C C C C C C 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 0.013347 -0.254417 -0.047339 -0.379340 -0.317839 -0.320208 -0.366932 -0.743659 -0.746941 0.337231 0.359534 0.155213 -0.354148 -0.382782 -0.391497 -0.373599 0.393918 -0.490195 0.505801 -0.400480 -0.399641 -0.244526 -0.243441 -0.369144 -0.368424 -0.249193 -0.236149 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0.41316 0.41781 0.41968 0.42481 0.43067 0.43197 0.43995 0.44122 0.44597 0.45056 0.45310 0.45649 0.45997 0.46078 0.46666 0.47354 0.48277 0.48881 0.49064 0.49418 0.50612 0.50756 0.51912 0.53727 0.54893 0.55119 0.56162 0.57222 0.57485 0.58483 0.59564 0.60752 0.62058 0.62387 0.62709 0.63242 0.63959 0.64887 0.65072 0.65485 0.66509 0.68089 0.68781 0.68910 0.70784 0.72164 0.72842 0.73278 0.74519 0.76318 0.79211 0.79420 0.81097 0.83047 0.83823 0.85231 0.87468 0.88129 0.88678 0.89294 0.90243 0.90800 0.91148 0.92026 0.92500 0.93005 0.93957 0.93972 0.94763 0.96142 0.96678 0.97240 0.98527 0.99174 0.99317 1.00085 1.02850 1.03940 1.05210 1.05326 1.06376 1.06820 1.07305 1.08385 1.08857 1.10056 1.11076 1.11550 1.12083 1.12361 1.13677 1.14040 1.14794 1.16370 1.18277 1.18831 1.19129 1.21534 1.21900 1.23090 1.26427 1.27367 1.28249 1.29107 1.31344 1.33918 1.36244 1.39285 1.40993 1.42076 1.49127 1.50116 1.51295 1.52044 1.81172 5.91258 5.93671 5.98357 8.84262 22.26133 22.39582 22.42144 22.49359 22.50298 22.52984 22.55195 22.55253 22.55919 22.56554 22.57990 22.59111 22.60608 22.62768 22.64302 22.64700 22.65227 22.66578 22.67378 22.69057 22.69189 22.72960 22.76784 22.77618 22.77929 22.79088 31.53504 41.57015 217.74415 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 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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 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 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342 343 344 345 346 347 348 349 350 351 352 353 354 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 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 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 0.74384 1.22402 0.97472 1.01021 1.08652 0.93086 1.79824 1.78918 1.79997 0.22766 0.22860 0.22803 0.86546 0.74794 0.88207 0.86348 0.71929 0.93694 1.13232 0.85936 0.94308 0.90876 0.97853 1.21942 1.23420 0.18520 0.39887 0.40629 1.15938 0.83096 0.82617 0.75470 0.94539 1.14456 0.92253 0.12082 0.33382 0.07214 1.17432 0.81415 0.73037 0.65648 0.82869 0.91154 0.89784 0.04403 0.18333 0.16316 1.17437 0.81426 0.73473 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0.27060 0.51571 0.26111 0.51808 0.27467 0.51262 0.29434 0.51799 0.27645 0.51309 0.29597 0.51340 0.26108 0.51510 0.27675 0.51223 0.27865 0.50913 0.26557 0.50935 0.28278 0.51227 0.27671 0.50906 0.26381 0.50936 0.28279 0.51528 0.23114 0.51555 0.22827 0.51203 0.23886 0.51619 0.23372 0.51508 0.22849 0.51550 0.22664 0.51603 0.25755 0.51598 0.25634 0.51566 0.22724 0.51381 0.22903 0.51583 0.25566 0.51578 0.25599 0.51592 0.25717 0.51579 0.25502 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 Cl O N C C C C C C C C C C C C C C C C C C C C C C C C C 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 -0.056997 -0.266030 -0.110473 -0.403900 -0.330838 -0.326142 -0.295300 -0.668473 -0.670432 0.289612 0.344778 0.362892 -0.362318 -0.386245 -0.385121 -0.361186 0.261969 -0.481510 0.452215 -0.403101 -0.397479 -0.228575 -0.225963 -0.388779 -0.375147 -0.248043 -0.228327 -0.232253 -0.242881 0.217648 0.223180 0.207250 0.193044 0.205564 0.190942 0.225516 0.208145 0.209122 0.225303 0.207867 0.211019 0.227130 0.207854 0.253588 0.256187 0.249110 0.250097 0.256426 0.257859 0.226418 0.227676 0.257101 0.257159 0.228512 0.228226 0.226914 0.229188 0.00000 3.97071116e-01 -6.18291100e-01 5.65904894e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0093 -1.5715 1.4384 2.3574 -139.6825 -177.5904 -175.2087 1.8348 3.2536 -2.4583 24.4781 -13.4299 -11.0481 1.8348 3.2536 -2.4583 5.4621 -100.5231 30.7270 -52.0780 -7.7757 13.8130 -26.5695 -27.0198 6.1257 3.2480 -22129.9393 -3495.0835 -1382.1149 -131.7657 -243.2149 277.5058 -28.1758 -222.3856 52.0616 -4530.6572 -4226.3593 -812.2237 -65.9664 -23.7698 27.4980 0 -1595.9336985 7.443E-9 1.296E-5 18.1988324,-9.9848082,-8.2140242,1.36416,2.4189503,-1.8276829 C01 [X(C26H28Cl1N1O1)] 0.3970711 -0.6182911 0.5659049 @ -0.000004585 -0.000021511 0.000002156 -0.000006272 -0.000021308 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-0.000001663 -0.000000230 -0.000011612 -0.000016283 -0.000009237 -0.000000063 -0.000005467 -0.000010020 -0.000005451 0.000002470 0.000004738 0.000002627 -0.000011538 0.000000122 0.000006170 0.000002039 -0.000006173 0.000008120 -0.000010983 -0.000007093 -0.000006622 0.000008324 -0.000003259 -0.000003884 0.000000190 0.000000899 0.000005455 -0.000001524 0.000008076 -0.000006030 0.000001452 -0.000003915 -0.000001501 -0.000003732 0.000005088 -0.000007159 0.000004187 -0.000011825 -0.000002863 0.000007007 -0.000000052 0.000006989 0.000006229 -0.000001820 -0.000002260 0.000001525 -0.000000320 -0.000001581 0.000005041 -0.000001728 0.000001977 -0.000001006 -0.000002410 -0.000000867 -0.000002445 0.000005843 -0.000001958 -0.000002005 0.000002581 -0.000002816 -0.000004053 0.000001194 -0.000000324 -0.000003257 -0.000000232 -0.000000873 0.000001812 -0.000002474 -0.000001205 -0.000001013 -0.000000361 -0.000000527 0.000000515 -0.000003089 0.000000756 -0.000004294 -0.000000184 -0.000002439 -0.000001070 0.000001029 -0.000002151 0.000000399 0.000001229 -0.000003198 0.000000772 0.000001431 377.7372999999997 AuxInfo=1/0/N:8,9,5,6,26,29,22,23,27,28,20,21,24,25,13,14,15,16,4,7,17,10,19,11,12,18,1,3,2/E:(1,2)(3,4)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:57ClONCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s2s4;s5;s6;;s2;s10;s10;s10;s11s13;s11s14;s12;s1s12;s18;s17;s17;s20;s21;s19;s19;s22s23;s24;s25;s27s28;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s13;s14;s15;s16;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2151 CBGUSER 000002800 EM64L-G09RevD.01 13-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 165 C1[X(C26H28ClNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 377.7372999999997 0 1 AuxInfo=1/0/N:8,9,5,6,26,29,22,23,27,28,20,21,24,25,13,14,15,16,4,7,17,10,19,11,12,18,1,3,2/E:(1,2)(3,4)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:57ClONCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s2s4;s5;s6;;s2;s10;s10;s10;s11s13;s11s14;s12;s1s12;s18;s17;s17;s20;s21;s19;s19;s22s23;s24;s25;s27s28;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s13;s14;s15;s16;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1750.inp" -scrdir="/scratch/" chk=000002800-Freq.chk nprocshared=12 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000002800 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 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 2 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000157 0.000031 0.083111 0.022744 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.243363e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2626.9971996675 354 820 354 108 108 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 57 57 57 1.00e+00 60 F C26H28ClNO 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 0 377.7372999999997 AuxInfo=1/0/N:8,9,5,6,26,29,22,23,27,28,20,21,24,25,13,14,15,16,4,7,17,10,19,11,12,18,1,3,2/E:(1,2)(3,4)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:57ClONCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s2s4;s5;s6;;s2;s10;s10;s10;s11s13;s11s14;s12;s1s12;s18;s17;s17;s20;s21;s19;s19;s22s23;s24;s25;s27s28;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s13;s14;s15;s16;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2979067 0.0530891 0.0486486 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= 27495 NPrTT= 138242 LenC2= 19862 LenP2D= 59054. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 354 RedAO= T EigKep= 6.29D-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= 326 326 326 326 326 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1595.45982016345 -1595.58363709874 -0.123816935286 -1595.84329102602 -0.259653927285 -1595.20222168763 0.641069338397 -1595.85576240961 -0.653540721982 -1595.93234078771 -0.076578378104 -1595.93348380313 -0.001143015415 -1595.93356567855 -0.000081875421 -1595.93359193509 -0.000026256540 -1595.93367302204 -0.000081086951 -1595.93367090850 0.000002113543 -1595.93367377553 -0.000002867031 -1595.93367388703 -0.000000111500 -1595.93367398449 -0.000000097460 -1595.93367399061 -0.000000006119 -1595.93367399076 -0.000000000158 -1595.93367399077 -0.000000000004 -1595.93367399 17 1.588616790069e+03 -8.986770167398e+03 3.175222503670e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1996920862. IVT= 401572 IEndB= 401572 NGot= 2818572288 MDV= 844020687 LenX= 844020687 LenY= 843894930 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 62835 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 57. Will process 58 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111 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= 2818571360 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1996536251. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 62835 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 171 vectors produced by pass 0 Test12= 2.66D-14 1.00D-09 XBig12= 9.62D+02 1.79D+01. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 2.66D-14 1.00D-09 XBig12= 2.01D+02 2.12D+00. 171 vectors produced by pass 2 Test12= 2.66D-14 1.00D-09 XBig12= 8.28D-01 1.04D-01. 171 vectors produced by pass 3 Test12= 2.66D-14 1.00D-09 XBig12= 5.30D-04 1.15D-03. 108 vectors produced by pass 4 Test12= 2.66D-14 1.00D-09 XBig12= 9.73D-08 3.07D-05. 9 vectors produced by pass 5 Test12= 2.66D-14 1.00D-09 XBig12= 8.13D-12 2.01D-07. 3 vectors produced by pass 6 Test12= 2.66D-14 1.00D-09 XBig12= 2.39D-15 2.85D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 804 with 174 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 332.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 469.429 -18.702 305.505 9.801 8.872 223.141 749.859 -53.509 594.541 8.608 23.529 422.722 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7542.500S 2017-04-13T02:53:10.000+02:00 -100.68912 -18.78898 -13.98891 -9.96312 -9.96034 -9.94880 -9.92564 -9.92515 -9.92182 -9.92143 -9.92113 -9.91961 -9.91186 -9.90909 -9.90839 -9.90820 -9.90806 -9.90776 -9.90757 -9.90699 -9.90687 -9.90594 -9.90587 -9.90559 -9.90430 -9.90397 -9.90009 -9.88403 -9.88261 -9.16813 -6.99360 -6.98069 -6.97976 -0.96522 -0.83678 -0.80311 -0.78067 -0.77334 -0.76195 -0.72087 -0.70076 -0.68755 -0.68640 -0.67670 -0.67541 -0.67475 -0.66688 -0.64430 -0.62775 -0.57872 -0.57024 -0.56083 -0.55014 -0.54492 -0.54381 -0.53874 -0.52405 -0.50807 -0.49357 -0.47702 -0.47136 -0.44971 -0.44143 -0.43166 -0.42895 -0.42107 -0.41288 -0.40646 -0.40531 -0.40152 -0.39708 -0.39324 -0.38986 -0.38391 -0.37960 -0.37478 -0.37357 -0.37315 -0.36187 -0.35929 -0.34496 -0.33902 -0.33667 -0.33264 -0.32907 -0.32613 -0.32006 -0.31723 -0.31377 -0.31046 -0.30853 -0.30431 -0.30026 -0.29782 -0.29551 -0.29318 -0.28923 -0.27866 -0.27392 -0.25753 -0.24146 -0.23628 -0.22923 -0.22507 -0.22225 -0.20546 -0.17647 -0.16273 -0.08133 -0.04481 -0.04150 -0.03463 -0.03305 -0.02913 0.00057 0.02038 0.05125 0.07828 0.08449 0.08656 0.09191 0.09592 0.09686 0.10036 0.10445 0.10918 0.11395 0.11737 0.12512 0.12871 0.13024 0.13130 0.13383 0.13755 0.14126 0.14195 0.14290 0.14519 0.15424 0.15471 0.15747 0.16028 0.16309 0.16471 0.16936 0.17025 0.17712 0.18108 0.18651 0.18794 0.19475 0.19696 0.20095 0.20491 0.20775 0.21213 0.21251 0.21570 0.21941 0.22447 0.22755 0.23368 0.23965 0.24659 0.25674 0.25930 0.26001 0.26527 0.27181 0.27475 0.27563 0.27930 0.28363 0.29051 0.29557 0.30064 0.30593 0.30821 0.31083 0.31439 0.31572 0.32462 0.33034 0.33179 0.33528 0.33767 0.34314 0.34918 0.35199 0.35532 0.35851 0.36080 0.36366 0.36577 0.36990 0.37450 0.37851 0.38280 0.38664 0.38984 0.39317 0.39511 0.39807 0.40177 0.40915 0.40974 0.41315 0.41782 0.41968 0.42482 0.43068 0.43198 0.43995 0.44122 0.44598 0.45055 0.45311 0.45649 0.45998 0.46078 0.46667 0.47354 0.48279 0.48882 0.49066 0.49417 0.50612 0.50757 0.51912 0.53728 0.54894 0.55120 0.56161 0.57222 0.57485 0.58482 0.59562 0.60750 0.62058 0.62387 0.62709 0.63242 0.63959 0.64886 0.65074 0.65485 0.66509 0.68086 0.68779 0.68908 0.70784 0.72164 0.72841 0.73277 0.74520 0.76318 0.79211 0.79418 0.81097 0.83045 0.83823 0.85229 0.87468 0.88130 0.88678 0.89294 0.90243 0.90801 0.91148 0.92025 0.92500 0.93005 0.93957 0.93971 0.94763 0.96142 0.96679 0.97240 0.98527 0.99174 0.99317 1.00084 1.02850 1.03941 1.05211 1.05327 1.06376 1.06819 1.07305 1.08385 1.08857 1.10056 1.11076 1.11551 1.12083 1.12361 1.13679 1.14041 1.14796 1.16371 1.18277 1.18831 1.19130 1.21534 1.21901 1.23090 1.26427 1.27366 1.28248 1.29107 1.31343 1.33917 1.36243 1.39284 1.40992 1.42075 1.49127 1.50115 1.51293 1.52042 1.81172 5.91256 5.93672 5.98357 8.84262 22.26134 22.39582 22.42144 22.49359 22.50298 22.52984 22.55195 22.55252 22.55919 22.56554 22.57991 22.59111 22.60609 22.62768 22.64302 22.64700 22.65227 22.66578 22.67379 22.69057 22.69189 22.72960 22.76784 22.77618 22.77929 22.79089 31.53503 41.57015 217.74415 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 Cl O N C C C C C C C C C C C C C C C C C C C C C C C C C 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 -0.056983 -0.266029 -0.110401 -0.403981 -0.330933 -0.326078 -0.295368 -0.668427 -0.670495 0.289763 0.344813 0.362775 -0.362403 -0.386244 -0.385106 -0.361279 0.262132 -0.481536 0.452293 -0.403241 -0.397577 -0.228523 -0.225962 -0.388688 -0.375180 -0.248037 -0.228379 -0.232233 -0.242859 0.217660 0.223206 0.207266 0.193049 0.205547 0.190907 0.225560 0.208168 0.209114 0.225309 0.207852 0.211043 0.227141 0.207867 0.253591 0.256171 0.249098 0.250121 0.256462 0.257878 0.226398 0.227691 0.257061 0.257187 0.228511 0.228225 0.226910 0.229172 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 Cl O N C C C C C C C C C C C C C C C C C C C C C C C C C C -0.056983 -0.266029 -0.110401 0.036884 0.069382 0.070376 0.138360 -0.026151 -0.024445 0.289763 0.344813 0.362775 -0.108812 -0.130073 -0.136007 -0.111158 0.262132 -0.481536 0.452293 -0.146779 -0.139698 -0.002125 0.001728 -0.131627 -0.117994 -0.019525 -0.000155 -0.005323 -0.013688 0.00000 -4.18615833e-01 6.44710458e-01 5.19514011e-01 4.69428597e+02 -1.87023427e+01 3.05505355e+02 9.80114325e+00 8.87173056e+00 2.23141398e+02 -9.1377 -3.7850 -2.4121 0.0009 0.0012 0.0013 13.3646 19.0717 21.7430 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.7192 18.8321 21.7422 34.0694 40.2826 42.7763 46.4752 59.3145 70.5465 71.9591 84.1456 85.8324 95.0842 126.9126 139.6022 166.0143 167.8008 183.7604 204.7495 217.1884 218.9962 240.4399 263.1450 268.9877 292.3674 307.4044 321.8060 333.7045 344.5799 381.0173 401.4213 405.3744 414.8921 423.6481 442.2848 471.6582 488.0117 502.2695 511.8090 538.1561 570.3112 609.4106 612.5678 618.6741 627.4554 637.5887 668.1909 695.8533 702.4370 728.1898 738.7383 749.4912 775.0445 787.4053 794.4758 795.0418 801.9867 814.8932 826.7710 836.4903 846.3817 850.2606 855.5662 915.8204 921.8229 927.5693 941.2348 956.5681 968.7931 970.0154 978.4636 980.6553 987.7915 989.2318 990.0052 995.2864 996.5616 1004.7135 1026.5857 1028.8463 1062.2200 1064.4844 1075.9179 1081.6503 1084.7460 1084.8865 1094.7890 1119.6631 1122.5398 1149.1943 1163.2307 1172.0131 1172.7189 1183.6104 1190.1661 1192.0177 1207.9264 1229.9556 1238.7716 1241.2591 1280.5414 1281.4134 1288.2747 1293.3692 1308.3581 1314.3980 1318.9870 1331.1974 1358.6435 1362.0544 1367.2758 1370.8313 1375.3610 1385.6878 1387.4330 1392.0905 1421.6994 1431.3855 1432.6499 1461.5553 1462.0031 1468.4886 1471.8208 1473.7565 1478.3348 1479.6771 1485.2333 1487.4555 1489.0729 1499.8570 1569.6190 1573.5274 1578.9917 1590.0448 1604.0852 1605.9206 1618.4993 2856.9273 2865.2262 2917.0085 2967.3778 2983.2661 2984.1418 3020.9611 3033.0498 3035.5439 3063.8673 3075.8910 3077.5705 3091.0997 3092.1160 3123.5754 3125.9027 3131.3039 3135.3787 3140.3861 3144.0840 3145.4116 3149.3387 3152.5374 3157.9320 3165.5163 3165.5793 3168.3959 3169.5701 5.0544 3.4439 5.0849 4.8186 3.8847 3.9116 4.1189 4.4383 3.6336 3.1670 4.1967 2.4343 3.8365 5.0401 2.6420 3.6367 3.5851 1.8527 4.3365 1.5501 4.6157 3.9640 2.3024 3.3442 2.2004 3.4259 7.1824 3.3439 5.3739 3.2457 2.8520 2.8953 3.0536 4.4059 3.1195 3.0333 3.4204 3.7809 3.4710 3.4256 6.3333 6.0567 6.0230 6.2216 6.5394 6.5384 5.5278 1.8574 1.7641 3.1908 3.5370 2.5591 1.9377 1.6822 1.1895 1.7859 2.1125 1.6911 1.3680 2.0271 2.5797 1.3006 1.2723 1.8688 1.7949 1.4196 2.1072 1.8310 1.3876 6.7461 1.4163 1.4038 5.6430 5.7455 2.2394 1.3197 1.3221 2.6556 2.2626 2.0701 2.5550 1.7000 1.9047 1.6175 2.1730 1.6181 2.8817 1.3855 1.6958 3.1999 1.4195 1.0535 1.0526 1.2936 1.1130 1.1326 2.2697 2.6401 1.6535 4.1964 2.7469 1.2125 1.2291 1.2080 1.3617 1.3688 1.4228 1.3423 3.5406 1.3923 1.4382 6.4480 6.1793 1.2296 1.2470 1.4321 3.8951 2.3048 2.3126 1.0615 1.0533 1.0797 1.2281 1.7297 2.2521 1.0673 1.0696 1.1020 1.0820 2.2888 7.1810 6.5860 5.8837 8.3974 6.0460 6.1572 6.4503 1.0718 1.0713 1.0701 1.0568 1.0356 1.0355 1.0878 1.1003 1.0886 1.0960 1.0986 1.0979 1.1004 1.1003 1.0845 1.0847 1.0878 1.0882 1.0885 1.0926 1.0877 1.0927 1.0963 1.0961 1.0992 1.0979 1.1011 1.0967 0.0005 0.0007 0.0014 0.0033 0.0037 0.0042 0.0052 0.0092 0.0107 0.0097 0.0175 0.0106 0.0204 0.0478 0.0303 0.0591 0.0595 0.0369 0.1071 0.0431 0.1304 0.1350 0.0939 0.1426 0.1108 0.1907 0.4382 0.2194 0.3759 0.2776 0.2708 0.2803 0.3097 0.4659 0.3595 0.3976 0.4799 0.5620 0.5357 0.5845 1.2137 1.3253 1.3316 1.4031 1.5169 1.5660 1.4541 0.5299 0.5129 0.9969 1.1373 0.8470 0.6858 0.6145 0.4424 0.6651 0.8005 0.6616 0.5509 0.8357 1.0888 0.5540 0.5487 0.9235 0.8986 0.7196 1.0999 0.9871 0.7673 3.7399 0.7989 0.7954 3.2441 3.3126 1.2931 0.7703 0.7736 1.5794 1.4049 1.2910 1.6985 1.1350 1.2991 1.1150 1.5065 1.1221 2.0350 1.0233 1.2590 2.4899 1.1317 0.8526 0.8529 1.0677 0.9289 0.9482 1.9512 2.3531 1.4950 3.8094 2.6539 1.1730 1.2019 1.1906 1.3734 1.3933 1.4584 1.4015 3.8506 1.5219 1.5841 7.1391 6.8869 1.3910 1.4143 1.6352 4.6385 2.7823 2.7966 1.3360 1.3264 1.3718 1.5674 2.2135 2.9000 1.3768 1.3901 1.4365 1.4136 3.0336 10.4237 9.6077 8.6429 12.5088 9.1658 9.3559 9.9553 5.1541 5.1816 5.3646 5.4826 5.4304 5.4331 5.8490 5.9639 5.9099 6.0616 6.1241 6.1266 6.1947 6.1986 6.2345 6.2446 6.2840 6.3030 6.3250 6.3633 6.3402 6.3856 6.4194 6.4403 6.4897 6.4819 6.5128 6.4914 0.2648 0.0497 0.3228 0.1881 0.1908 0.0248 0.1037 0.2938 0.3229 0.0751 0.0671 0.2249 0.1540 0.3324 1.6614 0.1140 2.1682 0.9435 1.5296 0.0603 0.9105 0.4029 0.1486 2.1786 0.3704 4.5426 4.9582 1.0121 1.0646 6.2528 0.0565 0.2614 1.0241 3.0302 3.6153 3.7000 3.9072 7.7871 3.7758 6.9552 56.1896 12.7401 3.6165 5.9703 3.1915 18.9129 2.3684 42.9941 47.4361 13.9096 5.6012 77.6048 19.2921 12.8802 11.9065 40.4399 0.3205 15.2783 0.9566 13.9682 31.3232 2.2111 1.5343 0.2395 5.0787 1.7987 10.2745 7.0297 8.7055 145.1579 0.2829 0.4271 0.3149 0.4882 7.0913 0.3348 0.5914 13.3424 10.1750 7.7343 38.0117 28.7374 19.8973 1.1557 1.6867 14.2361 14.0761 14.6811 6.1903 10.7802 13.8166 0.0642 0.0418 185.4910 1.6888 2.0443 42.4498 259.7323 17.0770 101.6217 33.4646 2.0859 18.2337 16.6732 0.5374 0.2275 5.3782 3.0260 22.4291 3.4538 1.0695 2.0386 0.2747 21.8689 20.1376 8.0033 3.8645 2.5610 16.7549 5.2676 10.2210 8.3499 20.4840 8.1365 13.9360 24.8147 13.3198 39.9686 4.7369 130.5871 10.5463 7.5446 2.7843 34.0485 4.6643 18.5064 136.5412 32.0627 188.1435 66.9517 41.8814 36.2360 25.7703 21.8764 15.8941 17.5270 38.2191 40.7208 87.0011 48.4585 41.1330 1.4574 1.5332 2.4681 6.7290 8.4446 20.2134 14.1064 22.3898 29.9860 24.0663 31.3159 4.4086 23.0944 3.8200 17 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 0.07 -0.02 -0.09 0.00 -0.08 -0.09 0.01 0.05 0.04 0.00 -0.02 -0.02 0.10 0.09 0.03 -0.04 0.08 0.10 0.01 -0.05 -0.06 0.11 0.15 0.08 -0.13 0.06 0.12 0.00 -0.05 -0.07 0.00 -0.08 -0.09 0.00 -0.03 -0.04 0.00 -0.06 -0.07 0.00 -0.07 -0.08 0.00 -0.07 -0.09 0.00 -0.08 -0.10 -0.03 -0.01 0.01 0.03 -0.01 -0.04 0.02 0.01 0.00 -0.08 -0.03 0.01 0.00 0.03 0.06 -0.12 -0.02 0.06 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