Gaussian 09 GINC-KIMIK2075 CBGUSER 000232883 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 340.28829999999977 0 1 AuxInfo=1/0/N:22,27,28,23,25,24,26,21,20,15,16,18,17,19,14,12,13,6,9,8,3,10,11,4,7,5,2,1/E:(2,3)(4,5,6,7)(11,12,13,14)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:50OCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2;s3;s3;s5;s6s7;s3s4;s2;s2;s4;s5s12;s7;s8;s10;s11;s10;s11;s14;s15s20;s1;s16;s17;s18;s19;s23s25;s24s26;s6;s6;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21540.inp" -scrdir="/scratch/" chk=000232883.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000232883 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 16 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 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 8 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 22 23 23 24 24 25 25 26 26 27 28 2 22 4 10 11 5 6 9 9 12 7 13 8 29 30 8 14 15 31 16 18 17 19 13 32 33 20 34 21 35 23 36 24 37 25 38 26 39 21 40 41 42 43 44 27 45 28 46 27 47 28 48 49 50 1.4575 1.441 1.5289 1.5249 1.5298 1.4303 1.512 1.3825 1.4121 1.3974 1.4687 1.3863 1.5119 1.1061 1.1068 1.4304 1.3869 1.3841 1.0881 1.4037 1.4026 1.4031 1.401 1.4053 1.0929 1.0872 1.4068 1.087 1.4079 1.0864 1.3972 1.092 1.3968 1.0891 1.3978 1.0909 1.3981 1.093 1.3946 1.0885 1.0889 1.0965 1.0951 1.0931 1.3982 1.0888 1.3992 1.0883 1.398 1.0886 1.3978 1.0884 1.0883 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 4 4 10 5 5 6 2 2 9 3 3 7 3 3 3 8 8 29 5 5 8 6 6 7 3 3 4 2 2 16 2 2 17 4 4 13 5 5 12 7 7 20 8 8 21 10 10 23 11 11 24 10 10 25 11 11 26 14 14 21 15 15 20 1 1 1 42 42 43 16 16 27 17 17 28 18 18 27 19 19 28 23 23 25 24 24 26 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 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 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 22 4 10 11 10 11 11 6 9 9 9 12 12 7 13 13 8 29 30 29 30 30 8 14 14 7 15 15 4 31 31 16 18 18 17 19 19 13 32 32 12 33 33 20 34 34 21 35 35 23 36 36 24 37 37 25 38 38 26 39 39 21 40 40 20 41 41 42 43 44 43 44 44 27 45 45 28 46 46 27 47 47 28 48 48 25 49 49 26 50 50 116.5478 109.5866 108.5039 103.0739 114.7734 107.1718 113.0701 110.2144 120.9186 128.8669 120.0028 119.5307 120.3892 108.3069 120.2973 131.3945 102.9771 111.9324 111.7086 111.8983 111.7411 106.6985 108.2568 131.2018 120.5414 110.2438 129.036 120.7201 118.5783 120.9569 120.4642 119.4199 121.3481 119.1456 119.9436 120.2857 119.7548 121.2083 119.2032 119.5846 118.5915 121.0829 120.3243 118.4605 121.0433 120.4962 118.3732 121.3212 120.3056 120.409 119.8937 119.6965 119.9971 120.1272 119.8756 120.357 120.3238 119.3188 120.0383 119.6349 120.3262 120.894 119.2652 119.8408 121.0108 119.171 119.8182 102.1445 109.8631 111.3769 110.8017 111.1457 111.1797 120.1511 119.8017 120.0469 120.1937 119.8403 119.9659 120.208 119.7879 120.0039 120.1731 119.7667 120.06 119.711 120.1374 120.1511 119.8425 120.0428 120.1146 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 22 2 2 2 1 1 10 10 11 11 1 1 4 4 11 11 1 1 4 4 10 10 6 6 9 9 5 5 5 9 9 9 5 5 6 6 2 2 12 12 2 2 9 9 3 3 13 13 3 3 7 7 3 3 29 29 30 30 5 5 14 14 5 5 8 8 6 6 7 7 2 2 18 18 2 2 16 16 2 2 19 19 2 2 17 17 4 4 32 32 7 7 34 34 8 8 35 35 10 10 36 36 11 11 37 37 10 10 38 38 11 11 39 39 14 14 40 40 16 16 45 45 17 17 46 46 18 18 47 47 19 19 48 48 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 2 2 2 22 22 22 4 4 4 4 4 4 10 10 10 10 10 10 11 11 11 11 11 11 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 12 12 12 12 7 7 7 7 13 13 13 13 8 8 8 8 8 8 8 8 8 8 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 13 13 13 13 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 21 21 21 21 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28 28 4 10 11 42 43 44 9 12 9 12 9 12 16 18 16 18 16 18 17 19 17 19 17 19 7 13 7 13 8 29 30 8 29 30 4 31 4 31 3 31 3 31 13 32 13 32 8 14 8 14 12 33 12 33 7 15 7 15 7 15 6 15 6 15 20 34 20 34 21 35 21 35 23 36 23 36 25 38 25 38 24 37 24 37 26 39 26 39 5 33 5 33 21 40 21 40 20 41 20 41 27 45 27 45 28 46 28 46 27 47 27 47 28 48 28 48 15 41 15 41 25 49 25 49 26 50 26 50 23 49 23 49 24 50 24 50 77.7449 -48.2771 -168.4052 -170.4232 71.9322 -51.7055 -166.7922 16.393 -44.4336 138.7515 82.0304 -94.7844 -79.5188 97.0717 157.5393 -25.8702 34.1731 -149.2365 166.5913 -14.8602 -77.816 100.7324 49.652 -131.7995 0.2988 -179.3319 -179.7872 0.582 -0.3274 -120.6845 119.7311 179.7674 59.4103 -60.1741 0.2702 -179.4437 -179.8335 0.4526 -178.0805 1.6348 -1.2934 178.422 178.301 -0.9808 1.4987 -177.7831 -0.1391 179.8672 179.4359 -0.5578 -0.4025 179.2001 -179.9353 -0.3326 0.2402 -179.8101 120.6206 -59.4296 -119.796 60.1538 -0.0734 179.9719 179.9211 -0.0335 -179.969 0.0828 0.0379 -179.9103 -179.939 0.0178 0.0062 179.963 178.1374 -1.5403 1.4713 -178.2064 -178.1113 1.6574 -1.5117 178.257 178.6692 -1.429 0.113 -179.9852 -178.8086 1.4692 -0.2574 -179.9796 -0.6281 179.7661 178.651 -0.9548 -0.0163 -179.981 179.9322 -0.0325 0.0155 179.9839 -179.9417 0.0267 -0.5072 179.6659 179.1712 -0.6558 0.0415 -179.8848 -179.8605 0.2131 0.5897 -179.5797 -179.1813 0.6493 0.2479 -179.8945 179.9681 -0.1743 -0.0107 -179.9789 179.9537 -0.0145 -0.4324 179.8271 179.3942 -0.3464 -0.052 -179.9571 179.8743 -0.0308 0.3915 -179.868 -179.4387 0.3018 -0.0928 179.8122 -179.95 -0.045 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 291 300 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 50 50 50 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22578 NPrTT= 116094 LenC2= 19137 LenP2D= 59470. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 3.10D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 291 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00102 0.00641 0.00889 0.01009 0.01159 0.01325 0.01502 0.01534 0.01572 0.01590 0.01708 0.01818 0.01881 0.01899 0.01989 0.02043 0.02060 0.02068 0.02081 0.02085 0.02089 0.02092 0.02099 0.02105 0.02109 0.02112 0.02115 0.02116 0.02117 0.02117 0.02119 0.02125 0.02136 0.02139 0.02159 0.02162 0.02165 0.02186 0.02193 0.02450 0.02816 0.04864 0.07088 0.07114 0.08516 0.09310 0.09789 0.09950 0.10199 0.10786 0.14679 0.15926 0.15963 0.15995 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16013 0.16022 0.16033 0.16070 0.16123 0.16434 0.19058 0.21668 0.21988 0.21989 0.22003 0.22010 0.22043 0.22439 0.22596 0.23307 0.23613 0.23704 0.24173 0.24434 0.24638 0.24829 0.24989 0.26973 0.27703 0.29795 0.30249 0.30439 0.31440 0.32368 0.32807 0.32953 0.33030 0.34076 0.34110 0.34380 0.34481 0.34732 0.34750 0.34868 0.34896 0.34943 0.34960 0.34979 0.34981 0.34994 0.35003 0.35013 0.35023 0.35050 0.35112 0.35148 0.35203 0.35238 0.36265 0.38299 0.39472 0.40079 0.41466 0.41618 0.41642 0.41773 0.42044 0.42518 0.42986 0.43518 0.44474 0.45146 0.45473 0.45571 0.45636 0.45781 0.45906 0.45999 0.46134 0.46563 0.46858 0.47047 0.47885 0.49010 RFO step: Lambda=-2.56921796D-07. 1 2 0.00154675 0.00000076 0.00000041 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 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0.00053 0.00074 -0.00004 0.00017 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00006 0.00001 -0.00013 -0.00005 -0.00001 0.00001 0.00010 0.00012 0.00011 0.00009 0.00013 0.00011 0.00006 0.00004 -0.00015 -0.00017 0.00000 -0.00001 -0.00001 -0.00001 -0.00009 0.00008 -0.00016 0.00001 0.00003 0.00007 0.00001 0.00005 0.00006 -0.00011 0.00009 -0.00008 -0.00006 -0.00010 -0.00003 -0.00008 2.82764 2.76902 2.93177 2.91880 2.92829 2.69691 2.88192 2.65331 2.68556 2.68571 2.78740 2.66885 2.88246 2.09368 2.09386 2.70119 2.66972 2.65605 2.07010 2.68125 2.68351 2.67999 2.67316 2.66579 2.06938 2.07077 2.67274 2.07096 2.68006 2.07172 2.66690 2.06881 2.66529 2.07079 2.66916 2.06986 2.67330 2.06397 2.67873 2.07093 2.07083 2.08239 2.09023 2.09408 2.67257 2.07084 2.67428 2.07107 2.67021 2.07100 2.66937 2.07150 2.07085 2.07101 2.02938 1.91588 1.89097 1.82032 2.00056 1.86961 1.95793 1.91892 2.10887 2.25540 2.13208 2.06871 2.07760 1.89692 2.09107 2.29517 1.79625 1.95571 1.95209 1.95323 1.95054 1.85851 1.89373 2.28689 2.10256 1.91894 2.26086 2.10338 2.08954 2.09716 2.09648 2.09538 2.11883 2.06272 2.08993 2.11737 2.07555 2.12089 2.06202 2.10024 2.07823 2.11065 2.09427 2.07400 2.11052 2.09866 2.07670 2.10953 2.09696 2.11128 2.08296 2.08895 2.10673 2.09277 2.08368 2.11197 2.08972 2.08150 2.10136 2.07329 2.10850 2.10596 2.09061 2.08661 2.10377 2.09132 2.08809 1.83125 1.94927 1.95126 1.91201 1.91019 1.90820 2.09967 2.08866 2.09484 2.09790 2.08905 2.09623 2.09801 2.08864 2.09652 2.10238 2.08630 2.09450 2.08247 2.09997 2.10074 2.08245 2.09946 2.10128 1.19363 -1.00286 -3.09144 -3.03347 1.17978 -0.96469 -2.74072 0.50702 -0.60818 2.63957 1.57612 -1.45931 -1.47525 1.54410 2.66192 -0.60192 0.52475 -2.73909 3.07412 -0.09583 -1.17846 1.93477 1.03135 -2.13860 0.00323 -3.13200 -3.14047 0.00749 -0.00337 -2.10473 2.09297 3.14056 1.03920 -1.04628 0.00146 3.13990 3.14050 -0.00425 -3.05041 0.09434 -0.01550 3.12926 3.06004 -0.07231 0.02122 -3.11112 -0.00170 3.14131 3.13253 -0.00766 -0.00206 3.12945 -3.13561 -0.00409 0.00231 -3.14149 2.10538 -1.03843 -2.09509 1.04429 -0.00051 -3.14012 3.13985 0.00024 3.13988 -0.00063 -0.00016 -3.14067 -3.13948 0.00163 -0.00029 3.14082 3.04551 -0.09461 0.02228 -3.11784 -3.04437 0.09694 -0.02281 3.11850 3.11371 -0.02968 -0.00020 3.13959 -3.11157 0.03818 0.00189 -3.13155 -0.01238 3.13920 3.11977 -0.01184 0.00015 -3.14108 3.14067 -0.00056 0.00029 3.14141 -3.14083 0.00030 -0.00710 3.13693 3.13301 -0.00614 -0.00228 3.14083 3.14110 0.00103 0.00814 -3.13814 -3.13317 0.00374 -0.00111 -3.14073 3.13216 -0.00747 -0.00022 -3.14135 3.14101 -0.00011 -0.00810 3.13794 3.13104 -0.00611 0.00305 -3.13837 -3.14007 0.00170 0.00757 -3.13846 -3.12931 0.00784 -0.00137 3.14005 3.13825 -0.00352 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000137 0.000022 0.007969 0.001547 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.972610e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 8 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 22 23 23 24 24 25 25 26 26 27 28 2 22 4 10 11 5 6 9 9 12 7 13 8 29 30 8 14 15 31 16 18 17 19 13 32 33 20 34 21 35 23 36 24 37 25 38 26 39 21 40 41 42 43 44 27 45 28 46 27 47 28 48 49 50 1.4965 1.4653 1.5514 1.5445 1.5496 1.4272 1.525 1.4041 1.4212 1.4212 1.475 1.4123 1.5253 1.1079 1.108 1.4294 1.4127 1.4055 1.0955 1.4188 1.4201 1.4182 1.4145 1.4107 1.0951 1.0958 1.4144 1.0959 1.4183 1.0963 1.4113 1.0948 1.4104 1.0958 1.4125 1.0953 1.4147 1.0922 1.4175 1.0959 1.0958 1.102 1.1061 1.1081 1.4143 1.0958 1.4152 1.096 1.413 1.0959 1.4126 1.0962 1.0958 1.0959 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 1 1 1 4 4 10 5 5 6 2 2 9 3 3 7 3 3 3 8 8 29 5 5 8 6 6 7 3 3 4 2 2 16 2 2 17 4 4 13 5 5 12 7 7 20 8 8 21 10 10 23 11 11 24 10 10 25 11 11 26 14 14 21 15 15 20 1 1 1 42 42 43 16 16 27 17 17 28 18 18 27 19 19 28 23 23 25 24 24 26 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 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 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 22 4 10 11 10 11 11 6 9 9 9 12 12 7 13 13 8 29 30 29 30 30 8 14 14 7 15 15 4 31 31 16 18 18 17 19 19 13 32 32 12 33 33 20 34 34 21 35 35 23 36 36 24 37 37 25 38 38 26 39 39 21 40 40 20 41 41 42 43 44 43 44 44 27 45 45 28 46 46 27 47 47 28 48 48 25 49 49 26 50 50 116.292 109.7727 108.3719 104.2717 114.6294 107.1339 112.156 109.9466 120.8279 129.2254 122.159 118.5289 119.0363 108.6857 119.81 131.5031 102.9184 112.0546 111.8464 111.9132 111.7577 106.4825 108.5013 131.0311 120.4676 109.9477 129.5372 120.515 119.7238 120.1568 120.1191 120.0587 121.4008 118.1855 119.7404 121.3168 118.9241 121.5177 118.1466 120.3335 119.0741 120.9301 119.9933 118.8312 120.925 120.2437 118.9855 120.868 120.1465 120.9677 119.3432 119.6891 120.7035 119.9102 119.3862 121.0064 119.7356 119.2579 120.3981 118.7873 120.813 120.6629 119.7818 119.5553 120.5378 119.8231 119.6391 104.9192 111.6903 111.7988 109.546 109.4454 109.3345 120.3027 119.6728 120.0244 120.2005 119.6948 120.1047 120.207 119.6698 120.1226 120.4558 119.538 120.0062 119.3166 120.3182 120.3647 119.3178 120.2902 120.392 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 22 22 22 2 2 2 1 1 10 10 11 11 1 1 4 4 11 11 1 1 4 4 10 10 6 6 9 9 5 5 5 9 9 9 5 5 6 6 2 2 12 12 2 2 9 9 3 3 13 13 3 3 7 7 3 3 29 29 30 30 5 5 14 14 5 5 8 8 6 6 7 7 2 2 18 18 2 2 16 16 2 2 19 19 2 2 17 17 4 4 32 32 7 7 34 34 8 8 35 35 10 10 36 36 11 11 37 37 10 10 38 38 11 11 39 39 14 14 40 40 16 16 45 45 17 17 46 46 18 18 47 47 19 19 48 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 2 2 2 22 22 22 4 4 4 4 4 4 10 10 10 10 10 10 11 11 11 11 11 11 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 12 12 12 12 7 7 7 7 13 13 13 13 8 8 8 8 8 8 8 8 8 8 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 13 13 13 13 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 21 21 21 21 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28 4 10 11 42 43 44 9 12 9 12 9 12 16 18 16 18 16 18 17 19 17 19 17 19 7 13 7 13 8 29 30 8 29 30 4 31 4 31 3 31 3 31 13 32 13 32 8 14 8 14 12 33 12 33 7 15 7 15 7 15 6 15 6 15 20 34 20 34 21 35 21 35 23 36 23 36 25 38 25 38 24 37 24 37 26 39 26 39 5 33 5 33 21 40 21 40 20 41 20 41 27 45 27 45 28 46 28 46 27 47 27 47 28 48 28 48 15 41 15 41 25 49 25 49 26 50 26 50 23 49 23 49 24 50 24 68.3678 -57.5081 -177.146 -173.8164 67.59 -55.2866 -157.0012 29.0924 -34.7752 151.3184 90.3578 -83.5485 -84.597 88.4369 152.4199 -34.5463 29.9667 -156.9995 176.1508 -5.4408 -67.5094 110.8989 59.1034 -122.4882 0.1845 -179.4523 -179.9348 0.4284 -0.1927 -120.5936 119.9191 179.9395 59.5386 -59.9487 0.0881 179.8944 179.9433 -0.2503 -174.7704 5.4231 -0.8939 179.2997 175.3208 -4.1503 1.2204 -178.2507 -0.0964 179.984 179.4828 -0.4367 -0.1195 179.302 -179.6601 -0.2386 0.1326 -179.9951 120.6306 -59.4971 -120.0403 59.832 -0.0295 -179.9152 179.9001 0.0143 179.9019 -0.0356 -0.0096 -179.947 -179.8783 0.093 -0.0176 179.9537 174.5187 -5.4006 1.2634 -178.6559 -174.4525 5.5323 -1.2923 178.6925 178.4342 -1.6624 -0.0123 179.8911 -178.3106 2.1449 0.1104 -179.4341 -0.7099 179.8631 178.7497 -0.6773 0.0086 -179.971 179.9465 -0.0331 0.0166 179.9898 -179.9549 0.0183 -0.4034 179.7324 179.5156 -0.3486 -0.1301 179.9556 179.966 0.0517 0.46 -179.8071 -179.5249 0.2079 -0.0672 -179.9531 179.468 -0.418 -0.0123 -179.9855 179.9674 -0.0058 -0.4589 179.7856 179.4048 -0.3507 0.1728 -179.8194 -179.9132 0.0946 0.4303 -179.8143 -179.3013 0.4541 -0.075 179.9171 179.8104 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 340.28829999999977 AuxInfo=1/0/N:22,27,28,23,25,24,26,21,20,15,16,18,17,19,14,12,13,6,9,8,3,10,11,4,7,5,2,1/E:(2,3)(4,5,6,7)(11,12,13,14)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:50OCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2;s3;s3;s5;s6s7;s3s4;s2;s2;s4;s5s12;s7;s8;s10;s11;s10;s11;s14;s15s20;s1;s16;s17;s18;s19;s23s25;s24s26;s6;s6;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.457486 0.000000 4.832783 3.807042 0.000000 2.440421 1.528857 2.402694 0.000000 4.992370 4.321106 1.430300 2.792933 0.000000 6.284830 5.156967 1.512009 3.857980 2.413803 0.000000 6.456683 5.766106 2.350029 4.239333 1.468733 2.414222 0.000000 7.096846 6.162234 2.366126 4.707159 2.349402 1.511856 1.430441 0.000000 3.750742 2.547618 1.382506 1.412064 2.447271 2.611696 3.664570 3.727474 0.000000 2.420836 1.524935 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3.696439 5.821799 4.520628 5.699128 3.046487 3.050323 0.000000 2.411118 2.709356 3.901953 2.165009 3.431057 5.411553 4.792277 5.774371 3.431990 4.130179 3.273648 1.095054 2.179352 5.481571 7.122529 5.237077 4.329207 4.685370 3.460819 6.887405 7.597021 2.927716 6.512065 5.286100 6.078055 4.601814 6.876754 5.406242 5.979189 5.959831 4.338759 0.000000 4.824432 4.731199 3.457449 3.459199 2.187747 4.605375 2.957568 4.286860 3.944569 5.990268 5.245818 2.176335 1.095810 3.181281 5.416841 7.257775 5.857460 6.190220 5.608238 4.588708 5.531557 5.029898 8.452492 6.702100 7.555435 6.484967 8.589668 6.990196 5.325545 5.310404 5.040020 2.511564 0.000000 7.359281 7.019672 4.280259 5.541696 2.949307 4.607549 2.188177 3.465875 5.408723 8.085433 7.506660 4.581093 3.177403 1.095909 3.955333 9.400700 7.784219 8.036566 8.026187 2.182416 3.453106 7.456780 10.486114 8.529685 9.281831 8.750569 10.439303 8.990355 5.324002 5.316848 6.396520 5.149476 2.668223 0.000000 9.228696 8.171641 4.325612 6.768912 4.537715 2.948370 3.460665 2.181387 5.584908 8.488903 8.671655 6.890962 5.925562 3.955718 1.096309 9.610579 8.250479 8.055898 9.785111 3.454744 2.185193 9.384648 10.245215 9.017231 8.801173 10.440033 9.876772 10.094242 3.066944 3.069181 5.826320 7.942961 6.410569 5.051599 0.000000 3.335168 2.757665 6.135138 4.185156 6.935576 7.220077 8.323116 8.477332 4.748220 2.175771 2.544478 5.281585 6.572936 9.547833 9.808485 1.094776 2.876937 3.429577 3.164866 10.747353 10.865268 4.270834 2.172717 3.689799 3.912979 3.919631 3.439671 4.150729 7.390317 7.191439 4.354699 5.297117 7.439339 9.678694 10.131838 0.000000 4.173320 2.761995 3.957383 3.032448 4.907963 4.784418 6.066144 6.015945 2.883778 2.954436 2.182204 4.177181 4.999879 7.336812 7.246616 3.217819 1.095812 3.890062 3.435561 8.372995 8.336053 5.260833 4.259382 2.169518 4.789400 3.912134 4.948457 3.437862 5.223405 4.468804 2.495750 4.707500 5.972195 7.664692 7.514737 3.135761 0.000000 3.435138 2.794419 3.672117 2.702792 4.489442 4.606279 5.666742 5.728913 2.676129 2.181591 4.230158 3.735852 4.518618 6.889557 6.984938 3.432515 4.741275 1.095318 5.373553 7.962023 8.005093 3.081687 3.911405 6.150676 2.169573 6.652618 3.436119 6.989358 4.343983 5.158211 2.531052 4.285872 5.462485 7.167749 7.331883 4.340676 4.287127 0.000000 2.228849 2.770583 6.042798 3.748764 6.088407 7.488069 7.508869 8.231515 5.019019 3.913414 2.163743 3.814671 5.102545 8.351365 9.611669 4.142531 3.425123 5.150043 1.092205 9.716433 10.279643 3.570862 5.478265 3.914739 6.277612 2.185661 6.423260 3.447276 8.026180 7.677183 5.406415 3.172779 5.525539 8.092983 10.273490 3.578873 4.332483 5.435900 0.000000 9.671611 9.150332 5.775540 7.612233 4.786719 5.423513 3.429301 3.915406 7.121743 10.043735 9.620191 6.881357 5.478891 2.177437 3.450390 11.351556 9.660420 9.832507 10.271788 1.095890 2.177783 9.731837 12.323968 10.338069 10.939177 10.911090 12.140953 10.946858 5.985404 5.980006 7.933934 7.574907 5.149502 2.510701 4.352896 11.701628 9.363645 8.926084 10.453901 0.000000 10.436195 9.613306 5.793404 8.089721 5.367349 4.818783 3.914399 3.427191 7.190026 10.208606 10.094742 7.777193 6.512372 3.448381 2.181328 11.439714 9.851480 9.841737 11.001990 2.178653 1.095845 10.526320 12.224819 10.542238 10.742195 11.624475 11.907245 11.414495 5.144253 5.142350 7.714875 8.688980 6.583444 4.351218 2.513827 11.891464 9.304733 8.993140 11.363698 2.499987 0.000000 2.047643 3.404629 6.125451 3.985507 6.049399 7.560302 7.412202 8.198545 5.229291 3.957899 4.446032 3.877335 5.031039 8.170820 9.550455 4.724910 5.795772 4.262326 4.463015 9.528624 10.146468 1.101968 5.615311 6.884096 5.233051 5.808542 5.846134 6.896553 7.724785 8.190284 5.701107 3.244960 5.363111 7.862656 10.249969 4.960241 6.159530 4.152036 3.673276 10.221538 11.220804 0.000000 2.137422 2.870728 5.670478 3.647611 5.999688 6.955437 7.367809 7.857835 4.580991 2.698329 4.191664 4.147573 5.338348 8.357176 9.200727 3.458406 5.324104 2.695708 4.673270 9.631443 10.007279 1.106104 4.094778 6.572094 3.475369 6.059354 4.111700 6.891562 6.921806 7.522862 4.739929 3.948479 5.970146 8.282664 9.737533 4.020493 5.430072 2.797310 4.211524 10.454919 11.059345 1.803716 0.000000 2.140322 2.781407 4.544400 2.765675 4.544132 5.905797 5.861229 6.544817 3.778632 3.302941 4.179343 2.772517 3.762911 6.717117 7.873638 4.491878 5.310549 3.224627 4.693108 8.017551 8.525052 1.108133 5.378071 6.579525 4.375331 6.093991 5.338893 6.918751 5.998681 6.625202 4.322095 2.633010 4.289382 6.562541 8.539222 4.986121 5.396826 2.734187 4.241210 8.779719 9.585371 1.804256 1.806391 0.000000 5.268120 4.739361 7.578163 5.996821 8.607449 8.390349 9.900597 9.803661 6.212424 3.450556 4.940731 7.249808 8.463731 11.218499 11.039767 2.173426 5.013761 3.911997 5.654977 12.313077 12.234957 5.681127 1.095846 5.776317 3.435423 6.343075 2.179905 6.404439 8.253305 8.338849 5.500702 7.387266 9.410070 11.482594 11.175624 2.496007 4.856100 5.007210 5.962666 13.327640 13.199441 6.397984 4.970106 6.353290 0.000000 5.849651 4.739976 5.908530 5.109115 6.609154 6.586187 7.606208 7.602483 5.122012 5.153257 3.447311 5.884035 6.598378 8.701692 8.688862 4.975312 2.172980 6.280995 3.918548 9.663487 9.659711 7.186197 5.953348 1.095964 7.083491 3.436392 6.943913 2.181697 7.220723 6.012951 4.889295 6.196781 7.375160 8.956580 8.937466 4.389511 2.491031 6.745437 5.010639 10.564705 10.558071 7.892932 7.463408 7.467729 6.174985 0.000000 5.328882 4.758118 5.762994 5.070123 6.786742 6.278822 7.795052 7.548578 4.813222 3.453043 5.984386 6.209330 6.983251 9.057648 8.623355 3.914137 6.271530 2.174535 7.128646 9.968467 9.777653 4.846797 3.436348 7.588175 1.095927 8.313576 2.179907 8.522656 5.684422 6.661408 4.203901 6.694349 7.933832 9.456351 8.712513 5.008837 5.667563 2.490283 7.229609 10.964768 10.656776 5.789914 4.041645 4.788021 4.345991 8.023029 0.000000 4.677361 4.758450 7.479708 5.576455 7.536495 8.762500 8.808414 9.463794 6.579499 5.774339 3.443667 5.640662 6.683449 9.578872 10.751153 5.634980 3.912534 7.149694 2.175309 10.854721 11.387779 6.073317 6.897138 3.436365 8.184682 1.096197 8.082298 2.178471 9.463684 8.679259 6.864395 5.134527 7.022522 9.330012 11.367086 4.730545 5.008320 7.546854 2.514618 11.547141 12.419112 6.163820 6.646248 6.694706 7.096042 4.346454 9.214999 0.000000 6.051139 5.491275 7.440627 6.343742 8.560381 8.009187 9.694257 9.424270 6.248168 3.950779 6.266479 7.624989 8.641777 11.025336 10.539779 3.444507 6.388400 3.444137 7.254182 11.991359 11.775060 5.926573 2.183056 7.450319 2.182434 8.207731 1.095849 8.302661 7.551671 8.120521 5.449503 7.952277 9.626265 11.403346 10.564279 4.345000 5.901615 4.341436 7.453792 13.021611 12.668001 6.757321 4.996691 6.294448 2.515787 7.797831 2.516983 9.051077 0.000000 6.053371 5.491429 7.433399 6.102618 7.760536 8.398691 8.856810 9.202835 6.627465 6.252072 3.942357 6.479287 7.317754 9.740013 10.356078 5.971565 3.443416 7.598103 3.448283 10.836698 11.118124 7.517058 7.099624 2.183664 8.516485 2.182391 8.303367 1.095939 9.140033 8.000944 6.675474 6.376934 7.834743 9.723432 10.792332 5.069461 4.342557 8.067976 4.356143 11.602935 12.062869 7.910975 7.958566 7.993227 7.193690 2.517675 9.546916 2.515225 9.202976 0.000000 0.2864380 0.1070315 0.0942178 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= 315 315 315 316 316 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22578 NPrTT= 116094 LenC2= 19038 LenP2D= 58892. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 3.30D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 312 314 314 314 314 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1115.39308559295 -1115.54477681120 -0.151691218256 -1115.75035374838 -0.205576937179 -1115.75238473278 -0.002030984402 -1115.77178629322 -0.019401560438 -1115.77293448589 -0.001148192667 -1115.77299162153 -0.000057135641 -1115.77300830861 -0.000016687085 -1115.77314890616 -0.000140597548 -1115.77317354337 -0.000024637209 -1115.77317111199 0.000002431384 -1115.77317395300 -0.000002841009 -1115.77317396567 -0.000000012672 -1115.77317396638 -0.000000000709 -1115.77317396640 -0.000000000024 -1115.77317396653 -0.000000000132 -1115.77317397 16 1.111202822758e+03 -7.417594415091e+03 2.778646727672e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337466 IEndB= 337466 NGot= 402653184 MDV= 402437659 LenX= 402437659 LenY= 402332242 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -9.23504750e-02 -6.75183052e-01 -1.75959312e-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 8 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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006712324 0.010746201 0.006745700 0.002330590 0.004599763 0.000324398 -0.009883770 0.001992137 0.000072875 0.007622465 -0.007206462 -0.005109017 -0.008417251 -0.006377321 -0.014350911 0.001194923 -0.001624595 -0.003899429 0.013136588 -0.006690191 -0.010118676 0.009375177 0.001145232 0.004823545 0.003628376 0.000590140 0.000277926 -0.005794514 0.007931068 -0.005662182 -0.001389021 -0.006606018 -0.000341867 -0.002830202 0.006719147 0.011693317 0.004222005 0.004528823 0.008987162 -0.007765096 0.004680016 0.007487610 -0.005905504 -0.001257478 -0.004070011 0.006661754 0.005586245 0.000163959 -0.002099228 -0.002597059 -0.002904016 -0.006475657 -0.002025385 0.002848583 -0.000451201 0.002458737 0.011162127 -0.003633025 0.006111390 0.011402706 -0.009213599 -0.003855940 -0.010183175 0.005045454 0.005428961 0.005242745 0.009500714 0.001068510 -0.001719731 -0.000691718 -0.001019273 -0.009492219 -0.005201210 -0.007967471 0.001257541 0.002427573 0.006774889 0.003560321 0.003456295 -0.009921062 -0.003206968 0.004116606 0.008670191 -0.005625718 0.000072119 -0.001065737 -0.000821180 0.000204156 -0.000168692 -0.000985953 0.001633284 -0.002767180 -0.002835946 0.001650613 -0.000403655 -0.000088768 -0.002315103 0.002686805 0.004530568 0.000053551 0.002639592 0.005418644 -0.000793444 -0.002777422 -0.005839082 0.000167589 0.002043848 -0.000313768 -0.000622439 -0.003380243 -0.002426607 -0.002462698 0.000747291 0.000345875 0.000261311 -0.001351044 -0.001203973 -0.004424061 0.001534491 0.002013879 -0.004841385 -0.000043881 -0.001324238 -0.000676427 -0.004906231 0.007033950 0.002088498 -0.008215028 0.002507258 -0.007597008 -0.005663805 0.003100484 0.004576904 -0.000275671 -0.001428809 0.000169095 -0.000174861 -0.005307434 -0.002679278 -0.004204943 0.000437829 0.001819324 0.004143576 0.002470856 0.001962773 -0.004606129 -0.001679412 0.002072780 0.004325724 -0.002970766 0.014350911 0.005095518 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1115.78407325630 -1115.78412058683 -0.000047330529 -1115.78412049744 0.000000089389 -1115.78412074472 -0.000000247276 -1115.78412079312 -0.000000048406 -1115.78412079706 -0.000000003938 -1115.78412079731 -0.000000000247 -1115.78412079735 -0.000000000037 -1115.78412079722 0.000000000121 -1115.78412080 9 1.109912814447e+03 -7.356811403448e+03 2.749019034971e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337466 IEndB= 337466 NGot= 402653184 MDV= 402437659 LenX= 402437659 LenY= 402332242 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 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 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 1.13240 0.85929 0.94087 0.94149 1.29738 1.14785 0.95784 0.45675 0.36697 0.20600 1.17447 0.81351 0.72675 0.71963 0.88403 0.90064 0.72709 0.04629 0.03564 -0.01860 1.17437 0.81368 0.75054 0.45944 0.92633 0.80957 0.85158 -0.08743 0.08288 -0.04144 1.17438 0.81383 0.74657 0.45485 0.88068 0.82570 0.87703 -0.12858 0.05169 -0.09155 1.17435 0.81370 0.75298 0.47499 0.90406 0.82563 0.88169 -0.05763 0.08892 -0.03293 1.17421 0.81412 0.71984 0.69338 0.86281 0.92353 0.91487 0.18839 0.22059 0.19326 1.17435 0.81373 0.75371 0.45050 0.91155 0.82483 0.87244 -0.05831 0.09933 -0.03034 1.17439 0.81376 0.75376 0.42649 0.91049 0.80710 0.86446 -0.07584 0.09400 -0.04259 1.17431 0.81381 0.74230 0.60686 0.92493 0.83257 0.88002 0.12049 0.24569 0.27095 1.17438 0.81389 0.74918 0.43446 0.89800 0.89464 0.79463 -0.17350 -0.14641 0.18303 1.17440 0.81379 0.74928 0.45715 0.80003 0.86930 0.91145 0.14446 -0.07218 -0.16579 1.17436 0.81398 0.74882 0.57658 0.92309 0.81137 0.88387 0.03895 0.19736 0.21805 1.17435 0.81398 0.74600 0.56765 0.92077 0.82297 0.87814 0.11888 0.21818 0.15451 1.17436 0.81403 0.74942 0.55136 0.91093 0.82144 0.88590 0.05613 0.22208 0.21365 1.17436 0.81403 0.74823 0.57045 0.91367 0.82197 0.88601 0.04887 0.22829 0.22101 1.17438 0.81397 0.75336 0.56783 0.89782 0.94546 0.77098 0.12966 0.11653 0.19832 1.17436 0.81397 0.75130 0.53983 0.80441 0.90102 0.91471 0.21414 0.12064 0.09594 1.17437 0.81396 0.75108 0.55525 0.91881 0.91678 0.78349 0.22268 0.02002 0.24228 1.17438 0.81401 0.75130 0.56683 0.78477 0.87292 0.95733 0.18885 0.05336 0.24069 1.17442 0.81413 0.75484 0.52457 0.92248 0.81250 0.86679 0.08940 0.19199 0.08594 1.17442 0.81415 0.75541 0.52282 0.92772 0.80722 0.86554 0.13336 0.15763 0.08002 1.17434 0.81429 0.74590 0.68983 0.95270 0.84114 0.84240 0.19020 0.14015 0.14712 1.17441 0.81411 0.75334 0.54406 0.91357 0.91261 0.78159 0.16024 -0.03973 0.24019 1.17441 0.81412 0.75336 0.53468 0.79271 0.88061 0.93401 0.18625 0.03067 0.15711 1.17440 0.81412 0.75229 0.54392 0.89594 0.93234 0.78087 0.02623 0.14283 0.20686 1.17441 0.81413 0.75373 0.52998 0.79547 0.89278 0.91539 0.22838 0.13893 -0.02015 1.17442 0.81414 0.75523 0.54250 0.89330 0.93054 0.77730 0.04330 0.09898 0.21514 1.17442 0.81416 0.75445 0.54212 0.79353 0.89468 0.91485 0.20473 0.13866 0.01362 0.50559 0.25056 0.50527 0.24840 0.51633 0.20897 0.51273 0.22629 0.51631 0.24644 0.51635 0.24440 0.51648 0.24295 0.51418 0.22195 0.51752 0.24947 0.51659 0.21394 0.51175 0.20318 0.51608 0.25866 0.51604 0.25908 0.51357 0.25930 0.51235 0.25220 0.51227 0.26806 0.51611 0.25665 0.51656 0.25976 0.51646 0.25537 0.51642 0.26076 0.51589 0.25441 0.51618 0.25857 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 O 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 C H H H H H H H H H H H H H H H H H H H H H H -0.306826 -0.009431 0.260481 0.395398 0.174242 -0.704995 0.188194 0.273971 -0.611942 0.377693 0.318112 -0.386433 -0.415430 -0.399312 -0.426898 -0.368310 -0.330328 -0.398727 -0.404446 -0.237050 -0.238294 -0.538083 -0.254378 -0.257924 -0.269779 -0.223038 -0.244858 -0.245230 0.243855 0.246338 0.274706 0.260975 0.237241 0.239252 0.240576 0.263869 0.233010 0.269462 0.285072 0.225261 0.224878 0.227135 0.235445 0.219670 0.227245 0.223677 0.228178 0.222822 0.229702 0.225251 0.00000 -1.94965759e-01 -6.40802297e-01 -1.85857520e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4956 -1.6288 -0.4724 1.7668 -154.7294 -153.6777 -151.6121 -0.9410 -0.8575 4.2781 -1.3897 -0.3380 1.7276 -0.9410 -0.8575 4.2781 -64.3730 -15.4808 4.8258 41.2619 13.7011 -28.6955 -8.8276 13.3171 -2.8385 -23.0079 -10533.8309 -3233.7073 -1587.0913 130.4054 -171.0657 354.0701 57.4474 -133.7036 14.6822 -2327.9168 -2101.6642 -843.8413 190.0031 -136.5098 145.5134 0 -1115.7841208 5.139E-9 2.569E-5 -1.0331787,-0.2512818,1.2844604,-0.6995862,-0.6375169,3.1806595 C01 [X(C27H22O1)] -0.1949658 -0.6408023 -0.1858575 @ -0.000027394 -0.000076054 -0.000104872 0.000036116 0.000115757 0.000127857 -0.000005632 0.000019171 0.000023835 0.000022223 -0.000013615 -0.000064899 -0.000020406 -0.000012734 -0.000018443 0.000004220 -0.000006463 -0.000012791 0.000030867 -0.000028976 -0.000037326 0.000010414 0.000018864 0.000030886 0.000019252 -0.000019153 0.000010281 -0.000031598 -0.000068784 0.000008588 -0.000047357 -0.000021140 -0.000070953 -0.000039931 0.000010721 0.000012966 0.000036593 0.000009568 0.000018654 -0.000047175 0.000012603 0.000004178 -0.000037402 0.000011893 0.000009581 0.000034069 -0.000013387 0.000018959 -0.000015534 0.000036974 0.000023497 0.000027750 -0.000004947 0.000021849 -0.000004785 0.000041921 0.000000231 0.000033123 0.000020633 0.000040851 0.000007663 -0.000027964 -0.000035676 0.000000261 0.000005814 0.000003363 -0.000007902 -0.000016594 0.000000126 0.000007253 0.000017889 0.000000797 -0.000001325 0.000009370 0.000009863 -0.000003581 -0.000013633 -0.000002233 0.000003596 0.000009055 -0.000008721 0.000005282 -0.000005150 -0.000018188 -0.000003130 -0.000001154 0.000008396 -0.000002673 -0.000001614 0.000009044 -0.000003572 0.000014670 0.000002237 0.000009914 0.000004856 0.000004930 0.000004595 -0.000000855 -0.000004246 0.000003939 -0.000001271 -0.000003915 0.000000568 -0.000001645 0.000007150 0.000005692 -0.000025251 0.000001289 0.000003261 -0.000006265 0.000002701 -0.000001721 0.000011198 0.000008466 0.000013480 0.000008408 -0.000011635 -0.000000061 -0.000000070 -0.000002307 0.000003859 0.000000911 0.000007107 -0.000008435 -0.000003902 -0.000004784 0.000001409 0.000005136 -0.000013384 0.000001392 -0.000001362 -0.000001048 -0.000003190 0.000001125 0.000003473 -0.000001580 -0.000004849 -0.000003153 0.000001352 0.000000779 0.000000338 -0.000001249 -0.000003099 -0.000007292 -0.000004610 -0.000001228 0.000011889 -0.000007897 -0.000006159 -0.000007516 340.28829999999977 AuxInfo=1/0/N:22,27,28,23,25,24,26,21,20,15,16,18,17,19,14,12,13,6,9,8,3,10,11,4,7,5,2,1/E:(2,3)(4,5,6,7)(11,12,13,14)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:50OCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2;s3;s3;s5;s6s7;s3s4;s2;s2;s4;s5s12;s7;s8;s10;s11;s10;s11;s14;s15s20;s1;s16;s17;s18;s19;s23s25;s24s26;s6;s6;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000232883 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C27H22O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 340.28829999999977 0 1 AuxInfo=1/0/N:22,27,28,23,25,24,26,21,20,15,16,18,17,19,14,12,13,6,9,8,3,10,11,4,7,5,2,1/E:(2,3)(4,5,6,7)(11,12,13,14)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:50OCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2;s3;s3;s5;s6s7;s3s4;s2;s2;s4;s5s12;s7;s8;s10;s11;s10;s11;s14;s15s20;s1;s16;s17;s18;s19;s23s25;s24s26;s6;s6;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22407.inp" -scrdir="/scratch/" chk=000232883-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000232883 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 16 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 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000165 0.000038 0.040564 0.010441 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.130777e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2382.0953797256 324 760 324 96 96 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 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.28829999999977 AuxInfo=1/0/N:22,27,28,23,25,24,26,21,20,15,16,18,17,19,14,12,13,6,9,8,3,10,11,4,7,5,2,1/E:(2,3)(4,5,6,7)(11,12,13,14)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:50OCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2;s3;s3;s5;s6s7;s3s4;s2;s2;s4;s5s12;s7;s8;s10;s11;s10;s11;s14;s15s20;s1;s16;s17;s18;s19;s23s25;s24s26;s6;s6;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.496462 0.000000 4.914179 3.881148 0.000000 2.493430 1.551447 2.443314 0.000000 5.089080 4.387622 1.427152 2.840074 0.000000 6.372434 5.245448 1.525032 3.908807 2.418149 0.000000 6.557272 5.841510 2.358260 4.293968 1.475049 2.420252 0.000000 7.198075 6.254050 2.385878 4.769019 2.357380 1.525320 1.429443 0.000000 3.803823 2.602655 1.404064 1.421154 2.462095 2.646743 3.692696 3.769830 0.000000 2.466142 1.544506 4.444616 2.605711 5.280520 5.560495 6.648374 6.792306 3.058662 0.000000 2.404954 1.549555 4.532161 2.494916 4.997967 5.819469 6.394528 6.801695 3.362189 2.567447 0.000000 2.820877 2.555966 2.807280 1.421204 2.433294 4.317324 3.862863 4.737733 2.449516 3.855574 3.248816 0.000000 4.216088 3.870349 2.456675 2.471048 1.412282 3.753619 2.632717 3.745543 2.848843 5.043736 4.468854 1.410704 0.000000 7.513340 6.974387 3.744687 5.438605 2.628214 3.760129 1.412725 2.467182 5.027203 7.898204 7.483776 4.726255 3.338340 0.000000 8.600905 7.649916 3.772240 6.173259 3.691681 2.651696 2.461508 1.405502 5.133248 8.132488 8.163771 6.108950 5.029139 2.859437 0.000000 3.260702 2.567852 5.684005 3.871333 6.580009 6.705185 7.939151 8.012991 4.282209 1.418832 2.928688 5.090303 6.331286 9.207518 9.327510 0.000000 3.749435 2.567642 4.489258 3.108478 5.187906 5.510480 6.433589 6.598925 3.413128 3.129541 1.418215 4.032221 4.996569 7.601816 7.873459 3.275168 0.000000 3.314824 2.586051 4.327525 3.038530 5.251668 5.252672 6.491492 6.501350 3.111832 1.420080 3.867969 4.249260 5.221225 7.759772 7.769337 2.435786 4.321420 0.000000 2.667650 2.584681 5.652338 3.529076 5.853832 7.007310 7.242778 7.833563 4.605441 3.685747 1.414531 3.830786 5.058746 8.171890 9.191474 3.826256 2.439825 5.019245 0.000000 8.867370 8.248671 4.741799 6.701801 3.861795 4.328692 2.433805 2.819596 6.111746 9.075520 8.739992 6.098412 4.729718 1.414385 2.462456 10.371298 8.729791 8.847331 9.482617 0.000000 9.346358 8.542411 4.754494 7.012163 4.273045 3.902342 2.818605 2.432859 6.157291 9.179642 9.038747 6.681368 5.422176 2.460627 1.418255 10.426494 8.850398 8.853559 9.936548 1.417491 0.000000 1.465291 2.515753 5.229338 3.094185 5.339916 6.628198 6.732537 7.386017 4.246906 2.955433 3.782863 3.284197 4.495659 7.629585 8.749993 3.890915 5.033774 3.195597 4.126439 8.957509 9.453557 0.000000 4.474551 3.871730 6.595871 5.041432 7.615379 7.436727 8.904678 8.827975 5.236171 2.462807 4.326711 6.312831 7.493882 10.217723 10.076585 1.411271 4.502356 2.816189 5.201512 11.313322 11.252590 4.801541 0.000000 4.855429 3.872186 5.572010 4.385714 6.164929 6.477332 7.301401 7.468055 4.667962 4.459105 2.458294 5.097548 5.955300 8.377472 8.659956 4.344437 1.410403 5.695408 2.822614 9.454414 9.581742 6.237980 5.482515 0.000000 4.515946 3.885528 5.469357 4.434573 6.501245 6.157590 7.640851 7.481134 4.331283 2.465405 5.012921 5.656922 6.582597 8.933872 8.652383 2.818263 5.314576 1.412467 6.135423 9.933302 9.811069 4.258431 2.440030 6.607387 0.000000 4.079567 3.884483 6.545897 4.693855 6.734996 7.791065 8.023490 8.578696 5.599917 4.867548 2.455055 4.939825 6.007413 8.897680 9.873672 4.775531 2.816360 6.243886 1.414665 10.153357 10.593075 5.533782 6.072151 2.440450 7.286773 0.000000 5.000288 4.395690 6.509613 5.276205 7.587553 7.199334 8.778406 8.595188 5.262216 2.854947 5.204212 6.557841 7.608827 10.101001 9.773734 2.450709 5.394544 2.449494 6.218340 11.119721 10.975921 4.964877 1.414265 6.521283 1.413022 7.220369 0.000000 4.994553 4.395551 6.518642 5.050114 6.878874 7.565186 8.055922 8.420328 5.633809 5.189568 2.846420 5.489315 6.411396 8.997942 9.636214 5.000446 2.449505 6.535931 2.454060 10.145142 10.433599 6.454218 6.202164 1.415190 7.498462 1.412569 7.360619 0.000000 6.672757 5.558605 2.195928 4.335217 3.186083 1.107928 3.187033 2.194421 3.017938 5.599674 6.320661 4.897021 4.452480 4.456532 3.021458 6.734512 6.048783 5.027695 7.587585 4.905086 4.330666 6.747691 7.280240 7.116827 5.735764 8.464685 6.841435 8.264965 0.000000 6.789240 5.518617 2.193414 4.332584 3.179720 1.108033 3.181731 2.192561 3.017021 5.778547 5.843657 4.885338 4.441570 4.450541 3.020934 6.760321 5.270744 5.620496 7.054394 4.900201 4.328059 7.228173 7.469952 6.077272 6.455429 7.675882 7.336482 7.252587 1.775343 0.000000 4.190326 2.822447 2.171821 2.186806 3.454543 2.928162 4.528509 4.308832 1.095458 2.742550 3.509678 3.446096 3.944291 5.915481 5.570151 3.785920 3.296011 2.696673 4.886785 6.883861 6.741600 4.643910 4.552855 4.567694 3.696439 5.821799 4.520628 5.699129 3.046487 3.050322 0.000000 2.411118 2.709355 3.901953 2.165009 3.431057 5.411552 4.792277 5.774371 3.431990 4.130179 3.273648 1.095054 2.179352 5.481571 7.122529 5.237076 4.329207 4.685370 3.460818 6.887405 7.597021 2.927717 6.512066 5.286099 6.078055 4.601813 6.876754 5.406242 5.979189 5.959831 4.338760 0.000000 4.824433 4.731198 3.457449 3.459199 2.187748 4.605375 2.957569 4.286861 3.944569 5.990268 5.245818 2.176335 1.095810 3.181282 5.416841 7.257775 5.857460 6.190220 5.608238 4.588709 5.531558 5.029899 8.452492 6.702100 7.555435 6.484966 8.589668 6.990196 5.325546 5.310404 5.040021 2.511564 0.000000 7.359282 7.019672 4.280260 5.541696 2.949307 4.607549 2.188177 3.465876 5.408723 8.085433 7.506659 4.581093 3.177403 1.095910 3.955334 9.400700 7.784219 8.036566 8.026188 2.182417 3.453107 7.456781 10.486115 8.529685 9.281832 8.750569 10.439303 8.990356 5.324002 5.316848 6.396520 5.149476 2.668223 0.000000 9.228696 8.171640 4.325612 6.768912 4.537715 2.948370 3.460664 2.181386 5.584907 8.488902 8.671655 6.890961 5.925561 3.955717 1.096309 9.610578 8.250479 8.055898 9.785111 3.454744 2.185193 9.384648 10.245215 9.017231 8.801173 10.440033 9.876771 10.094243 3.066944 3.069181 5.826319 7.942961 6.410570 5.051599 0.000000 3.335168 2.757665 6.135137 4.185156 6.935575 7.220076 8.323115 8.477331 4.748220 2.175771 2.544478 5.281584 6.572935 9.547832 9.808485 1.094776 2.876936 3.429576 3.164866 10.747353 10.865267 4.270834 2.172717 3.689799 3.912979 3.919631 3.439671 4.150729 7.390317 7.191438 4.354699 5.297117 7.439339 9.678693 10.131837 0.000000 4.173319 2.761995 3.957383 3.032448 4.907963 4.784418 6.066144 6.015945 2.883777 2.954436 2.182203 4.177181 4.999878 7.336812 7.246616 3.217819 1.095811 3.890062 3.435561 8.372995 8.336053 5.260833 4.259383 2.169518 4.789401 3.912134 4.948457 3.437862 5.223405 4.468803 2.495750 4.707500 5.972195 7.664692 7.514737 3.135760 0.000000 3.435138 2.794419 3.672117 2.702792 4.489442 4.606279 5.666742 5.728913 2.676129 2.181591 4.230158 3.735852 4.518618 6.889556 6.984938 3.432514 4.741275 1.095318 5.373553 7.962024 8.005093 3.081687 3.911405 6.150676 2.169573 6.652618 3.436119 6.989359 4.343984 5.158210 2.531052 4.285872 5.462485 7.167749 7.331883 4.340675 4.287127 0.000000 2.228849 2.770584 6.042799 3.748765 6.088408 7.488068 7.508870 8.231515 5.019019 3.913415 2.163744 3.814671 5.102545 8.351365 9.611669 4.142532 3.425124 5.150044 1.092205 9.716434 10.279644 3.570863 5.478265 3.914739 6.277613 2.185661 6.423260 3.447277 8.026181 7.677183 5.406416 3.172778 5.525538 8.092983 10.273490 3.578874 4.332483 5.435901 0.000000 9.671611 9.150332 5.775540 7.612232 4.786718 5.423513 3.429301 3.915406 7.121742 10.043735 9.620191 6.881357 5.478891 2.177437 3.450390 11.351556 9.660421 9.832506 10.271788 1.095889 2.177783 9.731837 12.323969 10.338069 10.939178 10.911090 12.140952 10.946858 5.985403 5.980006 7.933933 7.574907 5.149502 2.510701 4.352895 11.701628 9.363645 8.926084 10.453901 0.000000 10.436196 9.613306 5.793404 8.089721 5.367349 4.818783 3.914399 3.427192 7.190026 10.208606 10.094742 7.777194 6.512373 3.448381 2.181328 11.439713 9.851480 9.841737 11.001991 2.178653 1.095845 10.526321 12.224819 10.542238 10.742195 11.624475 11.907245 11.414495 5.144253 5.142351 7.714875 8.688981 6.583445 4.351219 2.513827 11.891463 9.304733 8.993140 11.363698 2.499988 0.000000 2.047642 3.404628 6.125450 3.985506 6.049398 7.560302 7.412202 8.198545 5.229290 3.957899 4.446032 3.877334 5.031038 8.170820 9.550455 4.724910 5.795772 4.262326 4.463014 9.528624 10.146467 1.101967 5.615311 6.884095 5.233050 5.808542 5.846134 6.896553 7.724784 8.190283 5.701107 3.244960 5.363110 7.862656 10.249968 4.960241 6.159529 4.152036 3.673276 10.221538 11.220804 0.000000 2.137422 2.870728 5.670478 3.647611 5.999688 6.955437 7.367809 7.857835 4.580992 2.698329 4.191664 4.147573 5.338348 8.357176 9.200727 3.458406 5.324104 2.695708 4.673270 9.631444 10.007279 1.106103 4.094778 6.572094 3.475369 6.059353 4.111700 6.891562 6.921807 7.522862 4.739930 3.948479 5.970146 8.282664 9.737533 4.020492 5.430072 2.797310 4.211524 10.454919 11.059345 1.803715 0.000000 2.140323 2.781408 4.544400 2.765675 4.544133 5.905797 5.861230 6.544817 3.778632 3.302942 4.179343 2.772517 3.762911 6.717117 7.873638 4.491878 5.310549 3.224627 4.693108 8.017552 8.525052 1.108134 5.378072 6.579525 4.375331 6.093991 5.338893 6.918752 5.998681 6.625201 4.322096 2.633010 4.289382 6.562541 8.539221 4.986121 5.396826 2.734187 4.241211 8.779718 9.585371 1.804255 1.806391 0.000000 5.268120 4.739361 7.578162 5.996821 8.607450 8.390349 9.900598 9.803661 6.212424 3.450556 4.940731 7.249809 8.463731 11.218499 11.039767 2.173426 5.013760 3.911997 5.654977 12.313077 12.234957 5.681127 1.095846 5.776317 3.435424 6.343075 2.179906 6.404439 8.253306 8.338849 5.500702 7.387266 9.410070 11.482594 11.175624 2.496007 4.856100 5.007210 5.962666 13.327640 13.199442 6.397984 4.970106 6.353291 0.000000 5.849650 4.739976 5.908530 5.109116 6.609154 6.586187 7.606208 7.602483 5.122012 5.153256 3.447311 5.884035 6.598378 8.701692 8.688862 4.975312 2.172979 6.280994 3.918548 9.663487 9.659711 7.186197 5.953348 1.095964 7.083491 3.436392 6.943912 2.181697 7.220723 6.012950 4.889295 6.196781 7.375160 8.956580 8.937466 4.389511 2.491030 6.745437 5.010639 10.564705 10.558072 7.892931 7.463407 7.467729 6.174985 0.000000 5.328883 4.758119 5.762994 5.070124 6.786743 6.278822 7.795052 7.548578 4.813222 3.453043 5.984387 6.209331 6.983252 9.057648 8.623356 3.914136 6.271531 2.174535 7.128647 9.968468 9.777653 4.846798 3.436348 7.588176 1.095927 8.313576 2.179907 8.522657 5.684423 6.661408 4.203901 6.694349 7.933833 9.456351 8.712513 5.008837 5.667564 2.490284 7.229610 10.964768 10.656777 5.789914 4.041645 4.788022 4.345991 8.023029 0.000000 4.677360 4.758450 7.479708 5.576455 7.536495 8.762500 8.808414 9.463794 6.579499 5.774338 3.443667 5.640662 6.683449 9.578872 10.751153 5.634980 3.912534 7.149693 2.175309 10.854721 11.387779 6.073317 6.897137 3.436365 8.184682 1.096197 8.082297 2.178471 9.463684 8.679258 6.864396 5.134526 7.022522 9.330012 11.367086 4.730545 5.008319 7.546854 2.514618 11.547141 12.419113 6.163820 6.646247 6.694706 7.096041 4.346454 9.214999 0.000000 6.051139 5.491276 7.440627 6.343742 8.560382 8.009187 9.694258 9.424270 6.248169 3.950780 6.266479 7.624990 8.641778 11.025336 10.539779 3.444507 6.388399 3.444138 7.254182 11.991360 11.775060 5.926573 2.183056 7.450319 2.182434 8.207731 1.095849 8.302662 7.551672 8.120521 5.449503 7.952278 9.626266 11.403347 10.564279 4.345000 5.901616 4.341436 7.453793 13.021611 12.668001 6.757321 4.996692 6.294449 2.515787 7.797831 2.516983 9.051077 0.000000 6.053370 5.491429 7.433399 6.102618 7.760536 8.398690 8.856810 9.202835 6.627464 6.252072 3.942356 6.479287 7.317753 9.740013 10.356078 5.971565 3.443416 7.598102 3.448283 10.836698 11.118124 7.517058 7.099623 2.183664 8.516485 2.182391 8.303366 1.095938 9.140033 8.000944 6.675474 6.376933 7.834742 9.723431 10.792332 5.069461 4.342556 8.067975 4.356143 11.602935 12.062869 7.910975 7.958565 7.993227 7.193689 2.517675 9.546916 2.515224 9.202976 0.000000 C27H22O 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 0 340.28829999999977 AuxInfo=1/0/N:22,27,28,23,25,24,26,21,20,15,16,18,17,19,14,12,13,6,9,8,3,10,11,4,7,5,2,1/E:(2,3)(4,5,6,7)(11,12,13,14)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:50OCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2;s3;s3;s5;s6s7;s3s4;s2;s2;s4;s5s12;s7;s8;s10;s11;s10;s11;s14;s15s20;s1;s16;s17;s18;s19;s23s25;s24s26;s6;s6;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2864380 0.1070315 0.0942178 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22578 NPrTT= 116094 LenC2= 19038 LenP2D= 58892. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 3.30D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 312 313 313 314 314 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1115.43043200732 -1115.56607366222 -0.135641654892 -1115.74992509773 -0.183851435515 -1115.53891466236 0.211010435375 -1115.76149763648 -0.222582974124 -1115.78369509801 -0.022197461531 -1115.78385365040 -0.000158552388 -1115.78388651154 -0.000032861140 -1115.78406825763 -0.000181746093 -1115.78408981454 -0.000021556913 -1115.78408549042 0.000004324122 -1115.78409043887 -0.000004948449 -1115.78409058380 -0.000000144928 -1115.78409058513 -0.000000001331 -1115.78409058538 -0.000000000246 -1115.78409058553 -0.000000000153 -1115.78409059 16 1.109913157722e+03 -7.356812025266e+03 2.749019397233e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 338002 IEndB= 338002 NGot= 402653184 MDV= 402437123 LenX= 402437123 LenY= 402331706 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 402652356 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 730000000 NMat= 153 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.19D-14 1.00D-09 XBig12= 8.04D+02 2.01D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.19D-14 1.00D-09 XBig12= 1.27D+02 2.31D+00. 150 vectors produced by pass 2 Test12= 2.19D-14 1.00D-09 XBig12= 5.55D-01 5.17D-02. 150 vectors produced by pass 3 Test12= 2.19D-14 1.00D-09 XBig12= 1.95D-04 8.42D-04. 109 vectors produced by pass 4 Test12= 2.19D-14 1.00D-09 XBig12= 5.15D-08 2.29D-05. 12 vectors produced by pass 5 Test12= 2.19D-14 1.00D-09 XBig12= 7.61D-12 1.45D-07. 3 vectors produced by pass 6 Test12= 2.19D-14 1.00D-09 XBig12= 4.33D-15 3.86D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 724 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 299.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 394.809 10.656 266.136 -3.420 28.214 238.862 660.768 36.983 497.366 -1.390 103.725 504.449 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12971.200S 2017-12-15T06:53:12.000+01:00 -18.76320 -9.97347 -9.92900 -9.91593 -9.91368 -9.91161 -9.91135 -9.91025 -9.90994 -9.90955 -9.90915 -9.90904 -9.90841 -9.90694 -9.90621 -9.90512 -9.90488 -9.90471 -9.90450 -9.90389 -9.90344 -9.90314 -9.90010 -9.89943 -9.89917 -9.89870 -9.89829 -9.89284 -0.92961 -0.80741 -0.78369 -0.77068 -0.76548 -0.73190 -0.71104 -0.69060 -0.67773 -0.67188 -0.67020 -0.66621 -0.65030 -0.62783 -0.62252 -0.58797 -0.56815 -0.54983 -0.53934 -0.53584 -0.52547 -0.52232 -0.51829 -0.49853 -0.46787 -0.46309 -0.45587 -0.44036 -0.43409 -0.41926 -0.41273 -0.40862 -0.40032 -0.39586 -0.39453 -0.39248 -0.38663 -0.38335 -0.38028 -0.37524 -0.37392 -0.36950 -0.36395 -0.35872 -0.35461 -0.34674 -0.32952 -0.32440 -0.32344 -0.31657 -0.31120 -0.30978 -0.30938 -0.30217 -0.29676 -0.29224 -0.28935 -0.28696 -0.26012 -0.25086 -0.23167 -0.22830 -0.22400 -0.21901 -0.21593 -0.21365 -0.20728 -0.19030 -0.06327 -0.04903 -0.04300 -0.04105 -0.03219 -0.02866 -0.02125 0.00090 0.05766 0.07526 0.07732 0.08830 0.09643 0.09687 0.10315 0.10332 0.10550 0.11294 0.12244 0.12928 0.13065 0.13093 0.13330 0.13656 0.13677 0.14068 0.14478 0.14776 0.15163 0.15526 0.15823 0.16976 0.17525 0.17665 0.18037 0.18477 0.18726 0.19738 0.20081 0.20676 0.21256 0.21542 0.21920 0.22103 0.22684 0.22978 0.23966 0.24311 0.24725 0.24884 0.25143 0.26328 0.26420 0.26782 0.27214 0.27572 0.27896 0.28228 0.29061 0.29288 0.29586 0.29998 0.30419 0.30760 0.31467 0.31849 0.32479 0.32923 0.33188 0.33475 0.33755 0.34914 0.35106 0.35592 0.36021 0.36175 0.36591 0.36875 0.36904 0.37144 0.37242 0.37729 0.38442 0.38614 0.39420 0.39559 0.39761 0.40132 0.40584 0.41195 0.41479 0.41580 0.41962 0.42080 0.42868 0.43380 0.43660 0.44063 0.44223 0.44692 0.45350 0.45907 0.46187 0.47926 0.48333 0.48863 0.49269 0.49961 0.50514 0.51096 0.51435 0.51974 0.53039 0.53980 0.54747 0.55112 0.56113 0.56516 0.57767 0.59122 0.60080 0.60476 0.61387 0.61616 0.62043 0.62563 0.63461 0.63813 0.64130 0.64507 0.65936 0.66372 0.66942 0.68545 0.69541 0.71210 0.71348 0.71979 0.72387 0.73632 0.75757 0.77212 0.79233 0.79991 0.83450 0.84653 0.85185 0.87431 0.90015 0.90374 0.90820 0.91790 0.92440 0.92766 0.93344 0.93741 0.95128 0.95565 0.96214 0.97561 0.98147 0.98768 0.99215 1.01196 1.01491 1.04006 1.04686 1.05273 1.07169 1.08193 1.09353 1.10467 1.11319 1.12582 1.13066 1.14981 1.15173 1.15746 1.16711 1.17412 1.20091 1.20382 1.21236 1.22598 1.25649 1.26648 1.28811 1.30706 1.31405 1.35186 1.39099 1.40086 1.43188 1.44150 1.47115 1.48324 1.51063 1.54004 1.54324 1.85962 22.27820 22.36095 22.39820 22.46644 22.53403 22.54232 22.55714 22.56786 22.57037 22.57874 22.58391 22.62188 22.63447 22.64653 22.65705 22.67431 22.68992 22.69916 22.70663 22.71325 22.74631 22.76466 22.77870 22.78554 22.79545 22.80362 22.83843 41.61259 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 O 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 C H H H H H H H H H H H H H H H H H H H H H H -0.306901 -0.009243 0.260385 0.395299 0.174287 -0.704965 0.188192 0.273964 -0.612002 0.377841 0.318309 -0.386421 -0.415420 -0.399364 -0.426870 -0.368448 -0.330389 -0.398689 -0.404520 -0.236999 -0.238340 -0.538015 -0.254315 -0.257924 -0.269793 -0.223004 -0.244888 -0.245236 0.243850 0.246338 0.274690 0.260961 0.237240 0.239274 0.240577 0.263873 0.233014 0.269441 0.285045 0.225238 0.224899 0.227129 0.235411 0.219645 0.227214 0.223682 0.228170 0.222823 0.229704 0.225250 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 O 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 C -0.306901 -0.009243 0.260385 0.395299 0.174287 -0.214778 0.188192 0.273964 -0.337312 0.377841 0.318309 -0.125460 -0.178181 -0.160090 -0.186293 -0.104575 -0.097375 -0.129248 -0.119475 -0.011761 -0.013441 0.144172 -0.027102 -0.034242 -0.041623 -0.000181 -0.015183 -0.019986 0.00000 -1.50651020e-01 -6.50378286e-01 -1.93418175e-01 3.94808561e+02 1.06564327e+01 2.66136064e+02 -3.42040914e+00 2.82143138e+01 2.38862253e+02 -8.6269 -0.0010 -0.0006 0.0001 2.7344 6.9100 23.5834 29.4527 44.6270 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.5475 29.4120 44.6070 46.5332 68.8289 80.2909 94.2419 111.0541 141.5677 150.8760 164.2455 184.1035 208.1588 227.7082 242.6202 254.2332 259.2744 284.6483 295.6851 328.8681 344.2918 373.5290 401.4265 409.5619 416.1733 425.6560 440.8060 473.9587 494.9228 505.0915 520.6426 546.9027 566.0606 592.3496 616.4670 617.8274 629.1726 642.9050 649.1717 673.3369 703.7405 710.2204 714.7187 738.6355 745.0864 759.6964 771.3025 780.6495 811.1342 837.9838 852.0864 854.7955 861.3959 870.0703 892.2678 908.6232 913.8631 933.7757 939.9998 946.9312 958.8820 971.8879 981.6067 985.7218 987.2368 990.2307 991.0883 992.1815 996.2657 999.2705 999.8947 1018.7412 1025.2024 1029.0072 1031.3290 1084.8141 1087.0736 1097.1038 1118.4327 1122.6053 1131.6668 1135.5113 1147.4966 1168.3068 1171.0756 1172.8813 1178.2638 1187.6647 1189.5912 1196.4034 1201.4852 1209.5790 1224.1979 1257.1303 1293.2185 1305.5529 1315.1226 1324.1134 1365.1369 1376.7164 1381.1420 1388.3283 1425.0430 1430.9179 1431.3949 1434.9528 1437.1294 1445.3156 1458.3790 1461.8489 1478.7938 1479.7512 1481.6363 1487.2243 1581.4153 1587.7332 1590.8328 1591.2595 1608.9930 1610.5553 1620.9460 1623.7037 2957.7254 2980.6548 3024.1536 3045.7973 3100.0901 3120.1901 3120.6736 3122.5122 3127.4003 3129.6488 3129.9972 3131.1390 3133.5058 3141.4487 3143.3800 3144.1000 3152.6616 3156.6741 3158.8669 3160.3148 3164.8057 3183.6533 4.3616 4.6614 4.1251 4.5741 4.7638 4.3100 4.5122 3.2530 4.1390 3.1656 2.3572 2.4082 2.8222 4.6419 2.2637 4.1693 3.1949 5.2313 5.2238 4.7412 4.8314 4.3186 2.8427 2.8747 4.4570 2.8824 2.9616 4.5057 3.6105 4.2434 3.5612 5.8878 4.2215 3.9872 6.3950 6.3215 6.1710 5.3917 5.6215 6.1861 1.9405 1.6668 2.5517 4.6747 1.7262 2.1255 1.9849 2.2911 4.0134 5.0444 1.5738 1.2557 1.2483 1.3648 2.2590 2.9050 1.9392 1.9623 1.7040 1.4722 3.0310 1.7984 1.3732 1.3404 1.3796 2.2769 2.2621 6.0598 6.3846 1.3132 1.3318 9.3797 2.1487 2.2686 2.1252 1.6199 1.6264 2.0733 1.2674 1.9407 1.1524 1.7675 1.5113 1.1517 1.0555 1.0647 1.8777 1.7645 1.1342 1.1254 1.7943 3.1568 3.3482 2.2499 1.5093 1.8604 1.3497 1.3731 5.5026 8.1759 9.1063 4.2172 1.3896 1.1926 1.8990 2.2701 3.0016 2.3524 1.0543 2.6984 1.6214 1.3302 2.0488 3.3609 6.7608 6.3111 6.6678 6.3568 5.9713 6.0523 7.3679 7.2084 1.0321 1.0608 1.0993 1.1020 1.1003 1.0855 1.0844 1.0846 1.0892 1.0889 1.0885 1.0881 1.0905 1.0946 1.0939 1.0924 1.0955 1.0951 1.0995 1.1003 1.1010 1.0942 0.0014 0.0024 0.0048 0.0058 0.0133 0.0164 0.0236 0.0236 0.0489 0.0425 0.0375 0.0481 0.0720 0.1418 0.0785 0.1588 0.1265 0.2497 0.2691 0.3021 0.3374 0.3550 0.2699 0.2841 0.4548 0.3077 0.3391 0.5963 0.5211 0.6378 0.5688 1.0376 0.7970 0.8243 1.4319 1.4217 1.4393 1.3130 1.3958 1.6525 0.5662 0.4954 0.7680 1.5027 0.5646 0.7227 0.6957 0.8226 1.5558 2.0870 0.6732 0.5406 0.5457 0.6088 1.0596 1.4131 0.9542 1.0081 0.8871 0.7778 1.6419 1.0009 0.7796 0.7673 0.7922 1.3154 1.3092 3.5147 3.7336 0.7726 0.7845 5.7354 1.3306 1.4153 1.3318 1.1232 1.1324 1.4703 0.9341 1.4410 0.8695 1.3428 1.1725 0.9262 0.8529 0.8630 1.5359 1.4664 0.9457 0.9491 1.5261 2.7212 2.9564 2.0949 1.4872 1.8683 1.3754 1.4185 6.0418 9.1300 10.2345 4.7892 1.6627 1.4387 2.2924 2.7540 3.6526 2.8952 1.3212 3.3975 2.0890 1.7161 2.6499 4.3798 9.9619 9.3737 9.9422 9.4835 9.1080 9.2496 11.4059 11.1970 5.3199 5.5530 5.9233 6.0231 6.2304 6.2264 6.2220 6.2307 6.2765 6.2839 6.2829 6.2855 6.3084 6.3644 6.3682 6.3624 6.4153 6.4293 6.4642 6.4745 6.4971 6.5340 0.0408 0.0602 0.2666 0.0385 0.3571 0.0802 0.1552 2.9742 0.8128 1.2504 0.6463 0.0910 0.2343 0.9480 9.1803 0.7928 4.3824 2.4245 15.5573 0.9114 0.2784 0.8716 0.1726 0.2669 3.3953 8.6346 0.0590 9.2641 5.7875 3.8354 2.4404 0.3249 3.2902 0.6176 0.1412 0.1679 6.4951 16.1051 5.3675 7.6168 36.8487 61.8500 13.3861 12.7945 65.5537 46.7568 62.9836 27.6076 0.1957 8.1251 27.6355 0.5049 0.5301 0.3336 2.1486 20.4096 4.0376 3.5154 1.6047 0.0905 6.3531 13.0555 0.4123 0.2567 1.4446 0.6806 2.6878 0.8806 9.1684 0.1219 0.6439 100.7077 2.4091 6.2335 11.4763 6.4090 3.0665 7.8073 0.1928 7.6404 0.0857 4.4284 3.0986 0.4580 0.4806 0.2931 5.9003 0.5391 4.3091 7.6392 4.1326 4.5321 62.4812 3.4429 1.7426 1.3210 3.2205 0.1576 5.6815 3.5904 0.7158 9.7881 10.1622 1.8190 8.2206 19.9817 13.3623 19.7754 3.0176 21.2617 25.4185 4.5500 20.3466 5.8438 0.6607 0.2112 0.5307 0.5921 5.7322 6.2493 1.0797 2.5928 58.8874 13.0090 7.3401 53.6437 26.1278 4.1720 1.8182 1.5769 8.8587 10.5650 6.0729 3.9785 11.0533 30.6600 42.5247 22.4085 27.7761 8.4094 28.1207 44.5357 22.5808 6.7698 8 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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.04 -0.01 -0.01 0.01 -0.03 0.00 0.01 0.02 0.00 0.01 -0.04 0.02 0.01 -0.03 0.03 0.01 0.08 -0.04 0.02 0.01 0.02 0.01 0.08 -0.02 0.01 0.01 -0.01 0.02 -0.02 0.01 -0.03 -0.03 -0.02 0.02 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