Gaussian 09 GINC-KIMIK2029 CBGUSER 000210454 EM64L-G09RevD.01 10-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 355.2567031999997 0 1 AuxInfo=1/0/N:14,20,25,23,24,18,19,21,22,26,27,6,7,8,9,10,11,12,16,17,28,13,15,1,4,5,3,2/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,19.3,20.3,21.3,23.3,27.1/rA:57FOO1NNCCCCCCCCCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s5;s10;s2s11;s12;s3s12;s13;s15;s16;s16;s2;s17;s17;s18;s19;s23s24;s21;s22;s1s26s27;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s14;s18;s19;s20;s20;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18851.inp" -scrdir="/scratch/" chk=000210454.chk nprocshared=4 mem=7GB #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 000210454 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 19 16 16 14 14 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 1 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 16 16 17 17 18 18 19 19 20 20 20 21 21 22 22 23 23 24 24 25 26 26 27 27 28 13 20 15 6 7 10 8 9 11 8 29 30 9 31 32 33 34 35 36 12 37 38 13 39 40 14 15 41 16 42 43 44 45 17 18 19 21 22 23 46 24 47 48 49 50 26 51 27 52 25 53 25 54 55 28 56 28 57 1.3327 1.4533 1.4393 1.2145 1.5002 1.5004 1.4979 1.4996 1.4997 1.4952 1.5417 1.1119 1.111 1.5423 1.11 1.1127 1.1123 1.112 1.1117 1.1111 1.5476 1.1116 1.1127 1.548 1.1143 1.1092 1.5295 1.5285 1.1203 1.5127 1.1138 1.0963 1.0948 1.1011 1.4967 1.4018 1.4018 1.4029 1.4071 1.3979 1.0898 1.3969 1.0914 1.0964 1.0945 1.0938 1.3962 1.0929 1.3952 1.096 1.3986 1.0884 1.399 1.0884 1.088 1.3988 1.089 1.3983 1.0893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A101 A102 A103 A104 A105 A106 13 6 6 7 8 8 9 4 4 4 8 8 29 4 4 4 9 9 31 5 5 5 6 6 33 5 5 5 7 7 35 4 4 4 12 12 37 5 5 5 13 13 39 10 10 10 14 14 15 2 2 2 11 11 16 12 12 12 43 43 44 3 3 12 13 13 18 15 15 21 16 16 23 16 16 24 2 2 2 48 48 49 17 17 26 17 17 27 18 18 25 19 19 25 23 23 24 21 21 28 22 22 28 1 1 26 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 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 20 7 10 10 9 11 11 8 29 30 29 30 30 9 31 32 31 32 32 6 33 34 33 34 34 7 35 36 35 36 36 12 37 38 37 38 38 13 39 40 39 40 40 14 15 41 15 41 41 11 16 42 16 42 42 43 44 45 44 45 45 12 17 17 18 19 19 21 22 22 23 46 46 24 47 47 48 49 50 49 50 50 26 51 51 27 52 52 25 53 53 25 54 54 24 55 55 28 56 56 28 57 57 26 27 27 114.2242 109.5921 111.2238 111.1027 109.7206 111.2544 111.5248 109.3228 112.8264 108.2902 109.6433 109.1426 107.5365 109.4259 108.4486 112.7527 109.306 109.5004 107.3355 109.3687 108.2657 112.783 109.4326 109.5811 107.3415 109.1158 112.8523 108.2967 109.6665 109.2187 107.6198 108.4146 110.7433 113.4416 109.1231 109.8559 105.1803 107.3149 111.9134 113.9469 107.5855 110.4264 105.5149 111.3537 109.9185 108.5003 109.0366 108.8217 109.1743 101.6544 110.6677 108.7804 112.6409 111.0144 111.6057 111.9957 112.2588 109.6679 107.8483 107.0562 107.7908 121.7212 120.348 117.9283 119.7535 120.4392 119.8046 122.5051 117.6051 119.8854 119.956 119.9796 120.0635 120.0839 119.1513 120.7627 102.6765 110.6221 110.3802 110.8467 110.836 111.1857 120.5773 120.1984 119.2238 120.707 119.0214 120.271 120.1644 119.8688 119.9667 120.0726 119.928 119.9994 119.9182 120.0439 120.0378 117.8878 120.8599 121.2523 117.7173 120.8873 121.3951 118.3364 118.4415 123.222 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 20 20 20 13 13 13 7 7 7 10 10 10 6 6 6 10 10 10 6 6 6 7 7 7 9 9 9 11 11 11 8 8 8 11 11 11 8 8 8 9 9 9 4 4 4 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 4 4 4 37 37 37 38 38 38 5 5 5 39 39 39 40 40 40 10 10 10 15 15 15 41 41 41 10 10 14 14 41 41 2 2 11 11 42 42 3 3 12 12 13 13 19 19 13 13 18 18 15 15 22 22 15 15 21 21 16 16 46 46 16 16 47 47 17 17 51 51 17 17 52 52 18 18 53 53 19 19 54 54 21 21 56 56 22 22 57 57 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 13 13 13 20 20 20 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 28 11 16 42 48 49 50 8 29 30 8 29 30 9 31 32 9 31 32 12 37 38 12 37 38 6 33 34 6 33 34 7 35 36 7 35 36 13 39 40 13 39 40 5 33 34 5 33 34 5 33 34 5 35 36 5 35 36 5 35 36 14 15 41 14 15 41 14 15 41 2 16 42 2 16 42 2 16 42 43 44 45 43 44 45 43 44 45 3 17 3 17 3 17 18 19 18 19 18 19 21 22 21 22 23 46 23 46 24 47 24 47 26 51 26 51 27 52 27 52 25 53 25 53 25 54 25 54 28 56 28 56 28 57 28 57 24 55 24 55 23 55 23 55 1 27 1 27 1 26 1 26 166.5319 -73.607 49.3459 179.1563 60.8375 -62.6477 -60.0305 62.2514 -178.8389 176.7259 -60.9922 57.9176 60.2446 179.4021 -61.8784 -176.4405 -57.283 61.4366 -145.7363 -26.0463 91.9501 91.8891 -148.4209 -30.4244 -60.2367 -179.4064 61.9689 175.8706 56.7009 -61.9238 60.2329 -61.9476 179.0188 -176.0325 61.787 -57.2466 -102.2424 139.9488 20.3362 134.8955 17.0867 -102.5258 59.8625 178.3077 -64.2428 -64.3079 54.1373 171.5868 178.1399 -63.4149 54.0346 -60.0819 63.9981 -178.291 -178.7082 -54.6281 63.0827 63.97 -171.95 -54.2391 76.286 -162.7721 -43.4562 -44.4138 76.5281 -164.156 -159.241 -38.2992 81.0168 -152.6827 88.8603 -37.1278 -32.0927 -150.5497 83.4622 82.582 -35.875 -161.8632 62.4341 -176.0656 -56.2714 -59.0228 62.4774 -177.7283 -178.0144 -56.5141 63.2801 -14.11 166.4591 108.2155 -71.2153 -133.013 47.5561 148.9633 -31.6315 -98.0032 81.402 27.6654 -152.9293 162.0238 -17.2096 -18.5372 162.2294 179.3085 -0.3481 -0.1006 -179.7572 -179.457 1.0648 -0.052 -179.5302 -179.6626 0.0798 -0.4461 179.2964 179.9423 0.2035 0.688 -179.0509 0.1542 -179.9905 179.8105 -0.3341 0.1514 -179.8721 179.6211 -0.4024 -0.0313 179.9173 -179.7762 0.1724 -0.4347 179.7862 179.3008 -0.4783 -0.055 179.8803 -179.9102 0.0251 -0.098 179.9667 179.9255 -0.0098 -179.8062 0.2891 0.2454 -179.6593 -179.9616 -0.057 -0.1836 179.7209 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 326 342 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= 25651 NPrTT= 129961 LenC2= 18899 LenP2D= 57020. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 6.35D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 326 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00178 0.00232 0.00303 0.00362 0.00447 0.00485 0.00526 0.00643 0.00724 0.00739 0.00931 0.00988 0.01157 0.01307 0.01518 0.01694 0.01948 0.02013 0.02067 0.02072 0.02097 0.02099 0.02104 0.02106 0.02109 0.02111 0.02111 0.02116 0.02119 0.02120 0.02129 0.02134 0.02141 0.02527 0.03293 0.04058 0.04146 0.04387 0.04407 0.04500 0.04736 0.04775 0.05211 0.05313 0.05345 0.05449 0.05460 0.05611 0.05708 0.05811 0.05890 0.06057 0.06226 0.07592 0.07873 0.08758 0.08792 0.08845 0.08881 0.08907 0.09091 0.09202 0.09603 0.09982 0.10539 0.12533 0.12751 0.12841 0.14428 0.15250 0.15789 0.15962 0.15993 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16026 0.16030 0.16082 0.16114 0.16307 0.16644 0.16859 0.17524 0.17888 0.18879 0.20519 0.20872 0.21270 0.21998 0.22006 0.22026 0.22782 0.23463 0.23893 0.24480 0.24801 0.24977 0.25014 0.25374 0.25558 0.26986 0.27161 0.28015 0.28240 0.29068 0.29308 0.29836 0.30262 0.30830 0.31167 0.31324 0.31803 0.32189 0.32237 0.32263 0.32331 0.32359 0.32398 0.32419 0.32430 0.32489 0.32491 0.32509 0.32553 0.32596 0.32734 0.33010 0.33334 0.33572 0.34100 0.34123 0.34143 0.34265 0.34330 0.34355 0.34459 0.34647 0.34691 0.34861 0.34917 0.35001 0.35023 0.35040 0.35085 0.38268 0.40824 0.41385 0.41699 0.41706 0.41874 0.45034 0.45445 0.45523 0.45786 0.45864 0.45969 0.46234 0.48435 0.52215 0.92061 RFO step: Lambda=-2.18415422D-07. 1 2 3 0.00165168 0.00000130 0.00000000 0.00000038 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 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 A101 A102 A103 A104 A105 A106 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 2.65734 2.79037 2.76777 2.39823 2.80702 2.80345 2.79931 2.80184 2.79888 2.79533 2.90389 2.11481 2.08923 2.90789 2.09012 2.11655 2.08425 2.11600 2.11615 2.08961 2.93272 2.08710 2.11097 2.93335 2.08938 2.10298 2.94136 2.89789 2.09282 2.88240 2.10253 2.08903 2.08706 2.08607 2.84597 2.67577 2.68159 2.68709 2.68969 2.67268 2.07236 2.66806 2.07192 2.08193 2.09457 2.09895 2.66488 2.06734 2.65787 2.06854 2.67231 2.07124 2.67575 2.07146 2.07102 2.65680 2.06654 2.66030 2.06676 1.97479 1.92414 1.97442 1.97591 1.93041 1.99667 1.99844 1.92752 1.94949 1.89558 1.89372 1.90980 1.88706 1.93136 1.90952 1.93884 1.90334 1.89693 1.88288 1.92517 1.90528 1.93950 1.90880 1.89822 1.88628 1.92244 1.95364 1.90101 1.89395 1.90529 1.88671 1.95342 1.89945 1.95503 1.88811 1.91013 1.85381 1.96201 1.91556 1.96091 1.85591 1.89812 1.86595 1.92807 1.93078 1.89957 1.90946 1.88654 1.90876 1.81620 1.95388 1.91639 1.98778 1.87833 1.90790 1.92497 1.96167 1.88547 1.88749 1.89464 1.90862 2.09889 2.09109 2.09275 2.10952 2.09561 2.07781 2.14981 2.05822 2.07516 2.10416 2.08384 2.09514 2.10330 2.07468 2.10507 1.84984 1.95061 1.93967 1.91269 1.91027 1.90005 2.10941 2.10390 2.06988 2.11440 2.05719 2.11160 2.09612 2.09284 2.09422 2.09696 2.09319 2.09303 2.08796 2.09743 2.09778 2.06210 2.12704 2.09404 2.05888 2.12912 2.09519 2.06773 2.06904 2.14642 2.95922 -1.16952 0.95295 -3.09574 1.10467 -1.02186 -1.00374 1.10547 -3.09807 3.04717 -1.12681 0.95283 1.00376 3.10132 -1.10498 -3.04796 -0.95040 1.12648 -2.65997 -0.57409 1.47035 1.41820 -2.77911 -0.73467 -1.01082 -3.10857 1.09582 2.98464 0.88688 -1.19191 1.00699 -1.10179 3.09610 -2.98939 1.18501 -0.90027 -1.71881 2.50269 0.42914 2.31018 0.24850 -1.82505 1.00711 3.10274 -1.12407 -1.13503 0.96060 3.01698 3.09287 -1.09468 0.96169 -1.00476 1.13944 -3.09127 -3.10601 -0.96181 1.09066 1.12869 -3.01029 -0.95782 1.11897 -3.04726 -0.94971 -0.97356 1.14340 -3.04223 -2.98622 -0.86926 1.22829 -2.97988 1.17110 -0.94684 -0.88332 -3.01553 1.14972 1.12052 -1.01168 -3.12962 1.16294 -3.01253 -0.90526 -0.96662 1.14110 -3.03482 -3.04364 -0.93593 1.17134 -0.42830 2.74580 1.69963 -1.40946 -2.52034 0.65376 2.43828 -0.72700 -1.79048 1.32743 0.31094 -2.85434 3.12950 -0.01380 -0.04445 3.09543 3.10637 -0.02446 -0.01177 3.14059 -3.11211 0.04718 0.00622 -3.11767 3.14116 -0.00155 0.00129 -3.14142 3.14122 0.00021 -0.00201 3.14017 0.00812 -3.13760 3.13888 -0.00683 0.00298 -3.13796 3.12657 -0.01438 0.00002 3.14105 -3.14048 0.00055 0.00137 -3.14021 -3.14082 0.00078 0.00121 3.13708 -3.13626 -0.00038 -0.00672 3.14059 3.13422 -0.00165 3.14081 -0.00068 -0.00023 3.14146 -3.14150 -0.00001 0.00008 3.14158 0.00009 0.00000 0.00001 0.00016 -0.00005 0.00000 0.00001 0.00005 0.00004 0.00009 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00004 0.00000 -0.00001 0.00003 -0.00007 0.00004 -0.00004 0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00002 0.00000 -0.00002 0.00000 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0.00001 0.00002 0.00001 0.00003 0.00000 0.00000 0.00002 -0.00001 0.00003 -0.00002 -0.00006 -0.00013 -0.00007 0.00011 -0.00024 -0.00024 -0.00028 0.00005 -0.00001 0.00012 0.00002 -0.00007 -0.00012 0.00006 0.00010 0.00003 0.00004 -0.00010 -0.00013 -0.00005 0.00001 -0.00003 0.00001 0.00001 0.00006 -0.00016 0.00001 -0.00011 0.00007 0.00014 0.00006 -0.00010 -0.00021 0.00008 0.00012 0.00013 -0.00001 -0.00010 -0.00037 0.00005 -0.00004 0.00036 0.00012 -0.00006 0.00009 -0.00017 0.00033 -0.00014 -0.00006 -0.00008 -0.00007 0.00003 0.00040 -0.00030 0.00000 -0.00006 0.00011 0.00005 -0.00008 0.00004 -0.00007 0.00006 0.00005 -0.00011 -0.00010 0.00009 0.00002 -0.00023 0.00017 0.00005 0.00002 -0.00007 0.00005 -0.00003 0.00004 -0.00001 -0.00010 0.00007 0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00009 0.00010 -0.00003 0.00001 0.00002 -0.00003 0.00002 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00004 -0.00001 -0.00002 0.00004 -0.00002 -0.00003 -0.00001 0.00004 -0.00007 0.00032 0.00030 -0.00018 -0.00014 -0.00022 -0.00003 0.00003 -0.00005 -0.00001 0.00004 -0.00003 0.00014 0.00029 0.00021 0.00003 0.00018 0.00010 0.00097 0.00091 0.00081 0.00111 0.00105 0.00096 -0.00025 -0.00023 -0.00029 0.00059 0.00060 0.00055 0.00029 0.00030 0.00029 -0.00053 -0.00051 -0.00053 -0.00039 -0.00003 0.00004 0.00045 0.00082 0.00089 0.00021 0.00019 0.00027 0.00017 0.00016 0.00024 0.00034 0.00032 0.00041 -0.00033 -0.00038 -0.00019 -0.00052 -0.00056 -0.00037 -0.00033 -0.00037 -0.00018 0.00034 0.00077 0.00065 0.00059 0.00102 0.00090 0.00046 0.00090 0.00077 0.00030 0.00021 0.00017 -0.00024 -0.00033 -0.00037 0.00005 -0.00004 -0.00009 -0.00024 -0.00031 -0.00028 -0.00053 -0.00060 -0.00058 -0.00057 -0.00064 -0.00062 -0.00185 -0.00185 -0.00165 -0.00165 -0.00166 -0.00165 -0.00059 -0.00023 -0.00047 -0.00011 -0.00058 -0.00023 -0.00035 -0.00008 -0.00036 -0.00009 0.00034 0.00010 -0.00002 -0.00026 -0.00026 -0.00013 0.00009 0.00021 0.00017 0.00029 -0.00011 0.00002 -0.00009 -0.00019 0.00017 0.00007 -0.00005 -0.00010 0.00019 0.00014 -0.00009 0.00002 -0.00022 -0.00011 0.00004 -0.00001 -0.00009 -0.00013 -0.00016 -0.00013 -0.00006 -0.00003 0.00005 0.00018 0.00010 0.00023 0.00002 -0.00011 -0.00009 -0.00022 -0.00015 -0.00003 -0.00010 0.00002 0.00021 0.00009 0.00018 0.00006 2.65746 2.79041 2.76779 2.39839 2.80683 2.80345 2.79935 2.80201 2.79906 2.79558 2.90386 2.11483 2.08926 2.90785 2.09011 2.11657 2.08424 2.11601 2.11611 2.08963 2.93271 2.08711 2.11093 2.93338 2.08938 2.10296 2.94140 2.89765 2.09292 2.88228 2.10257 2.08902 2.08709 2.08605 2.84586 2.67580 2.68158 2.68707 2.68969 2.67269 2.07235 2.66808 2.07192 2.08189 2.09458 2.09897 2.66491 2.06739 2.65792 2.06854 2.67233 2.07125 2.67578 2.07146 2.07102 2.65681 2.06654 2.66033 2.06674 1.97473 1.92401 1.97435 1.97602 1.93017 1.99643 1.99816 1.92757 1.94948 1.89570 1.89374 1.90973 1.88694 1.93142 1.90962 1.93887 1.90338 1.89683 1.88275 1.92512 1.90529 1.93947 1.90881 1.89823 1.88634 1.92227 1.95365 1.90090 1.89402 1.90543 1.88677 1.95332 1.89924 1.95511 1.88823 1.91027 1.85380 1.96191 1.91519 1.96096 1.85587 1.89848 1.86607 1.92801 1.93087 1.89939 1.90979 1.88640 1.90870 1.81612 1.95382 1.91642 1.98817 1.87803 1.90790 1.92492 1.96178 1.88552 1.88741 1.89468 1.90855 2.09895 2.09114 2.09264 2.10942 2.09570 2.07783 2.14958 2.05839 2.07521 2.10418 2.08377 2.09519 2.10327 2.07472 2.10506 1.84975 1.95067 1.93967 1.91268 1.91029 1.90007 2.10940 2.10380 2.06998 2.11436 2.05721 2.11162 2.09609 2.09286 2.09424 2.09698 2.09317 2.09303 2.08797 2.09743 2.09777 2.06207 2.12708 2.09403 2.05886 2.12916 2.09516 2.06770 2.06903 2.14646 2.95915 -1.16919 0.95325 -3.09592 1.10453 -1.02207 -1.00376 1.10550 -3.09812 3.04716 -1.12677 0.95280 1.00390 3.10161 -1.10477 -3.04793 -0.95023 1.12658 -2.65900 -0.57318 1.47116 1.41931 -2.77805 -0.73371 -1.01106 -3.10880 1.09554 2.98523 0.88749 -1.19136 1.00728 -1.10149 3.09639 -2.98992 1.18450 -0.90080 -1.71921 2.50266 0.42918 2.31064 0.24932 -1.82417 1.00731 3.10293 -1.12380 -1.13486 0.96076 3.01722 3.09321 -1.09436 0.96210 -1.00509 1.13906 -3.09146 -3.10653 -0.96237 1.09029 1.12837 -3.01066 -0.95800 1.11931 -3.04648 -0.94906 -0.97297 1.14442 -3.04134 -2.98575 -0.86836 1.22906 -2.97958 1.17131 -0.94667 -0.88356 -3.01586 1.14934 1.12057 -1.01173 -3.12971 1.16270 -3.01284 -0.90555 -0.96715 1.14050 -3.03540 -3.04421 -0.93656 1.17073 -0.43015 2.74395 1.69798 -1.41110 -2.52200 0.65210 2.43769 -0.72723 -1.79094 1.32732 0.31036 -2.85457 3.12914 -0.01389 -0.04481 3.09534 3.10671 -0.02436 -0.01178 3.14033 -3.11237 0.04705 0.00631 -3.11746 3.14132 -0.00126 0.00118 -3.14140 3.14113 0.00002 -0.00184 3.14024 0.00807 -3.13770 3.13908 -0.00669 0.00289 -3.13794 3.12635 -0.01448 0.00006 3.14104 -3.14057 0.00041 0.00121 -3.14034 -3.14088 0.00075 0.00125 3.13726 -3.13616 -0.00015 -0.00669 3.14048 3.13414 -0.00187 3.14066 -0.00071 -0.00033 3.14148 -3.14129 0.00008 0.00026 -3.14155 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000162 0.000019 0.009168 0.001652 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.027046e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 16 16 17 17 18 18 19 19 20 20 20 21 21 22 22 23 23 24 24 25 26 26 27 27 28 13 20 15 6 7 10 8 9 11 8 29 30 9 31 32 33 34 35 36 12 37 38 13 39 40 14 15 41 16 42 43 44 45 17 18 19 21 22 23 46 24 47 48 49 50 26 51 27 52 25 53 25 54 55 28 56 28 57 1.4062 1.4766 1.4646 1.2691 1.4854 1.4835 1.4813 1.4827 1.4811 1.4792 1.5367 1.1191 1.1056 1.5388 1.106 1.12 1.1029 1.1197 1.1198 1.1058 1.5519 1.1044 1.1171 1.5523 1.1057 1.1129 1.5565 1.5335 1.1075 1.5253 1.1126 1.1055 1.1044 1.1039 1.506 1.416 1.419 1.4219 1.4233 1.4143 1.0966 1.4119 1.0964 1.1017 1.1084 1.1107 1.4102 1.094 1.4065 1.0946 1.4141 1.0961 1.4159 1.0962 1.0959 1.4059 1.0936 1.4078 1.0937 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A101 A102 A103 A104 A105 A106 13 6 6 7 8 8 9 4 4 4 8 8 29 4 4 4 9 9 31 5 5 5 6 6 33 5 5 5 7 7 35 4 4 4 12 12 37 5 5 5 13 13 39 10 10 10 14 14 15 2 2 2 11 11 16 12 12 12 43 43 44 3 3 12 13 13 18 15 15 21 16 16 23 16 16 24 2 2 2 48 48 49 17 17 26 17 17 27 18 18 25 19 19 25 23 23 24 21 21 28 22 22 28 1 1 26 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 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 20 7 10 10 9 11 11 8 29 30 29 30 30 9 31 32 31 32 32 6 33 34 33 34 34 7 35 36 35 36 36 12 37 38 37 38 38 13 39 40 39 40 40 14 15 41 15 41 41 11 16 42 16 42 42 43 44 45 44 45 45 12 17 17 18 19 19 21 22 22 23 46 46 24 47 47 48 49 50 49 50 50 26 51 51 27 52 52 25 53 53 25 54 54 24 55 55 28 56 56 28 57 57 26 27 27 113.1472 110.245 113.1259 113.2111 110.6045 114.4007 114.5022 110.4389 111.6975 108.6088 108.5022 109.4236 108.1204 110.6588 109.4074 111.0875 109.0536 108.6862 107.8811 110.304 109.1644 111.1251 109.3664 108.7598 108.0758 110.1475 111.9351 108.9198 108.5156 109.1653 108.1004 111.9228 108.8303 112.0151 108.1809 109.4426 106.2154 112.4149 109.7534 112.3521 106.336 108.7541 106.9111 110.4705 110.6255 108.8372 109.404 108.0909 109.364 104.0608 111.9493 109.8011 113.8913 107.6203 109.3147 110.2928 112.3953 108.0297 108.1452 108.5548 109.3557 120.2575 119.8106 119.9058 120.8668 120.0697 119.0498 123.1748 117.9273 118.8978 120.5593 119.3951 120.0427 120.5102 118.8701 120.6118 105.9882 111.7616 111.1347 109.589 109.4506 108.8648 120.8603 120.5443 118.5954 121.1459 117.8685 120.9855 120.0989 119.9107 119.99 120.1471 119.9308 119.9221 119.6312 120.1741 120.194 118.1498 121.8705 119.9797 117.9652 121.9896 120.0453 118.4721 118.547 122.9809 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 20 20 20 13 13 13 7 7 7 10 10 10 6 6 6 10 10 10 6 6 6 7 7 7 9 9 9 11 11 11 8 8 8 11 11 11 8 8 8 9 9 9 4 4 4 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 4 4 4 37 37 37 38 38 38 5 5 5 39 39 39 40 40 40 10 10 10 15 15 15 41 41 41 10 10 14 14 41 41 2 2 11 11 42 42 3 3 12 12 13 13 19 19 13 13 18 18 15 15 22 22 15 15 21 21 16 16 46 46 16 16 47 47 17 17 51 51 17 17 52 52 18 18 53 53 19 19 54 54 21 21 56 56 22 22 57 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 13 13 13 20 20 20 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 11 16 42 48 49 50 8 29 30 8 29 30 9 31 32 9 31 32 12 37 38 12 37 38 6 33 34 6 33 34 7 35 36 7 35 36 13 39 40 13 39 40 5 33 34 5 33 34 5 33 34 5 35 36 5 35 36 5 35 36 14 15 41 14 15 41 14 15 41 2 16 42 2 16 42 2 16 42 43 44 45 43 44 45 43 44 45 3 17 3 17 3 17 18 19 18 19 18 19 21 22 21 22 23 46 23 46 24 47 24 47 26 51 26 51 27 52 27 52 25 53 25 53 25 54 25 54 28 56 28 56 28 57 28 57 24 55 24 55 23 55 23 55 1 27 1 27 1 26 1 169.551 -67.0083 54.6001 -177.3729 63.2931 -58.5481 -57.5098 63.3387 -177.5065 174.59 -64.5615 54.5933 57.5112 177.6925 -63.3108 -174.6355 -54.4541 64.5425 -152.405 -32.893 84.2447 81.2569 -159.2311 -42.0934 -57.9155 -178.1081 62.7861 171.0072 50.8145 -68.2912 57.6962 -63.1282 177.3937 -171.2794 67.8962 -51.5819 -98.4808 143.3938 24.5878 132.3636 14.2383 -104.5677 57.7029 177.7739 -64.4045 -65.0324 55.0386 172.8601 177.2083 -62.7207 55.1009 -57.5685 65.2851 -177.117 -177.9612 -55.1075 62.4903 64.6694 -172.4769 -54.879 64.1123 -174.595 -54.4142 -55.7807 65.512 -174.3072 -171.0977 -49.805 70.3758 -170.7345 67.0989 -54.25 -50.6106 -172.7771 65.874 64.2013 -57.9652 -179.3141 66.6315 -172.6052 -51.8676 -55.383 65.3803 -173.8821 -174.3878 -53.6246 67.113 -24.5398 157.3226 97.3816 -80.756 -144.4049 37.4576 139.7034 -41.654 -102.5867 76.0559 17.8157 -163.5417 179.3071 -0.7909 -2.547 177.355 177.9821 -1.4015 -0.6741 179.9423 -178.3107 2.7033 0.3565 -178.6295 179.975 -0.0889 0.0739 -179.99 179.9786 0.0122 -0.1151 179.9185 0.4652 -179.7711 179.8448 -0.3915 0.1708 -179.7919 179.139 -0.8237 0.001 179.9688 -179.9363 0.0315 0.0787 -179.9208 -179.956 0.0445 0.0691 179.7417 -179.6944 -0.0219 -0.3848 179.9427 179.5779 -0.0946 179.9553 -0.039 -0.0131 179.9925 -179.9948 -0.0004 0.0048 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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0.04200 0.01183 -0.01371 0.09363 0.04343 0.03098 0.00228 -0.02795 0.00446 -0.00429 -0.00678 0.03033 -0.10658 -0.04341 -0.00276 0.02402 -0.03652 -0.03265 -0.00371 0.00304 0.02417 -0.04474 -0.01703 0.07281 0.02358 0.02131 -0.00562 -0.00501 0.00009 0.00153 0.00874 -0.00046 0.00196 0.00371 0.00007 0.00001 -0.01917 0.00096 -0.00475 -0.00124 0.00368 0.00003 -0.00014 0.00004 0.00596 -0.03746 -0.07192 -0.00376 0.04068 0.05440 -0.01567 0.00138 -0.03194 -0.02961 0.01168 0.00306 -0.02086 0.00784 0.00183 0.00651 -0.02920 0.01311 -0.02192 0.00868 0.01197 0.00772 0.00746 0.03395 0.04885 -0.01188 0.03010 0.01082 0.01711 -0.01275 -0.02218 -0.00790 0.00254 0.01479 -0.03352 -0.00242 0.00276 0.00341 -0.02947 0.02862 0.00799 0.05498 -0.02294 0.01050 0.00100 -0.03513 -0.00344 0.05088 0.01459 0.00032 -0.02272 -0.01376 0.01935 -0.02177 0.03677 -0.00832 -0.04135 0.03228 -0.02595 -0.08764 0.06463 -0.00036 -0.01628 0.00078 0.01780 -0.00068 0.05993 0.08149 -0.02278 0.04580 0.02395 -0.02533 0.05527 0.05344 0.03541 -0.03369 -0.03593 0.01585 0.02583 0.03109 -0.00974 -0.00789 0.04312 -0.00607 0.01555 0.01968 0.01596 0.00806 0.03251 -0.00363 0.04344 -0.03074 -0.01034 -0.00606 -0.00660 0.01669 -0.07491 -0.04033 0.00975 -0.03739 -0.03338 -0.00100 -0.00826 -0.02163 -0.00606 0.02812 0.01723 0.02250 -0.03320 0.01174 -0.02102 -0.00595 -0.01017 -0.03153 0.01920 0.00578 0.01021 -0.03079 -0.02443 0.06897 -0.03977 -0.01729 -0.00510 0.04665 0.01578 0.06027 -0.01447 -0.01885 0.00864 -0.01027 0.01685 -0.01313 0.03736 0.03501 0.00029 -0.02858 -0.06745 -0.03540 0.03366 0.03362 0.00910 -0.08028 -0.10028 -0.07413 0.12962 0.00938 -0.02524 0.03508 0.00418 -0.14327 0.03161 0.24783 -0.04806 0.14706 0.05153 -0.05886 -0.00340 -0.00518 0.00402 -0.05370 -0.04407 -0.00516 -0.05818 -0.01940 -0.04801 0.00194 -0.01834 -0.09513 -0.38547 -0.07289 0.28391 -0.08832 -0.09983 0.03844 0.07155 -0.03336 -0.25181 -0.10386 0.20084 0.33652 -0.37899 -0.26787 0.37528 0.19580 0.73837 -0.24550 0.00352 0.08872 -0.04471 -0.41750 -0.21874 0.06347 0.32585 0.44969 0.21967 -0.55061 -0.02976 0.01276 0.01521 -0.01000 -0.08335 -0.00647 -0.05070 0.01821 -0.00149 0.00748 0.00135 -0.00054 0.00012 0.00385 -0.01001 -0.00011 0.00284 0.00085 0.00119 -0.00010 -0.00072 0.00000 -0.00040 0.00042 -0.00328 0.00256 0.00002 0.00304 -0.01621 0.00022 0.00074 0.00105 -0.00250 -0.00016 -0.00107 -0.00012 -0.00027 -0.00001 0.00003 0.00002 0.00277 0.00091 0.00002 -0.00103 -0.00088 0.00000 0.00234 0.00125 -0.00161 -0.00003 0.00008 0.00009 0.00024 0.00002 0.00005 0.00040 0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00004 0.02050 0.00676 -0.00005 -0.00128 0.00089 -0.00332 -0.00013 0.00242 -0.00560 0.01112 0.00824 0.00045 -0.00017 0.00224 0.00335 0.00435 -0.01446 -0.00513 0.01059 0.00295 0.01079 0.00224 -0.01260 -0.00005 0.00671 -0.00007 -0.01502 -0.00024 0.01659 -0.02792 -0.01214 0.00932 -0.02367 0.05135 -0.08573 0.02486 0.00865 -0.01331 0.08040 0.05002 0.03847 -0.00644 -0.02896 0.01422 0.00741 -0.00105 0.00712 -0.08313 -0.04594 0.00480 0.01785 -0.03803 -0.03390 0.00033 0.01100 0.01734 -0.04599 -0.01528 0.08400 0.02197 0.02113 -0.00458 -0.00516 -0.00424 0.00160 0.01814 -0.00162 0.00191 0.00879 0.00062 -0.00056 -0.03110 0.00142 -0.01213 -0.00343 0.01788 0.00406 0.00045 -0.00046 0.02432 -0.17524 -0.34566 -0.01149 0.25026 0.32199 -0.08334 0.01146 -0.19691 -0.17716 0.06705 -0.05923 -0.00805 0.03414 -0.20862 0.17492 -0.32735 0.09598 -0.35088 0.17546 0.51957 -0.07364 0.00711 0.31562 0.26715 -0.16509 0.23282 -0.07307 -0.05423 -0.14089 -0.09911 -0.09396 0.10383 -0.06660 -0.11728 -0.02237 -0.00017 -0.02170 -0.15373 0.19000 0.07374 0.36682 -0.23863 0.06816 0.05483 -0.32181 -0.07785 0.50665 0.12063 0.04148 -0.09349 -0.17150 -0.01013 -0.01793 0.53611 -0.01099 -0.55269 0.57324 -0.20761 -1.24522 0.48524 0.28728 0.11291 0.20038 -0.09158 -0.29331 -0.01605 0.68573 -0.15277 0.84665 0.07490 -0.11148 0.34405 1.46606 0.17588 -0.47436 -0.65745 0.49138 0.20856 -0.00909 -0.59269 -0.09978 0.93007 0.30049 0.35421 0.11615 0.20867 0.02997 1.02707 0.05732 0.74029 -0.34305 -0.11095 -0.06972 -0.01621 0.32686 -0.48088 -0.51174 0.33701 -0.63314 -0.37141 -0.09760 -0.29358 -0.21325 0.29451 0.71634 0.33924 0.19108 -0.49421 0.41146 -0.17431 -0.46793 0.16988 0.05826 -0.56515 -0.07615 -0.49090 0.71351 -0.89144 2.33725 0.11280 0.07520 -0.47824 0.25232 -0.68014 1.57490 -0.00873 -0.56330 -0.16707 -0.12292 1.00477 -0.23151 0.55035 0.72631 0.02432 -0.44381 -0.66981 -0.64106 -0.29541 -0.11003 0.13339 0.33013 -0.16939 -0.25473 -0.54455 -0.02322 -0.10027 0.04114 0.08978 0.22449 -0.29346 -0.82573 -0.40198 -0.06053 -0.31849 0.61453 0.08524 0.18047 -0.17737 0.10059 0.77792 -0.94114 0.04589 -0.12362 0.33250 -0.01293 0.28496 0.42498 2.04446 0.36313 -1.24357 0.27088 0.05215 -0.42177 0.05045 0.22878 0.92082 0.00420 -0.85329 -0.77841 1.11273 -0.00614 -0.58087 -0.48524 -2.21989 0.66964 -0.00651 -0.17017 -0.06733 1.19272 0.60152 -0.21953 -1.01960 -1.42834 -0.66162 1.96922 0.14797 -0.04358 0.01176 0.02508 0.31080 0.03028 0.11940 -0.08753 0.00727 -0.07436 -0.00895 0.00370 -0.00232 -0.03841 0.14452 -0.00219 0.00143 -0.00312 -0.00348 0.00069 0.00364 -0.02387 -0.03134 0.00433 0.01004 -0.03175 -0.00383 -0.00420 0.08242 -0.00138 -0.00142 -0.00236 0.01036 0.00080 -0.00963 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 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 1.3322 0.0249 -0.9796 1.6538 -169.2062 -161.0871 -168.7738 -1.8415 5.7341 -0.5633 -2.8505 5.2686 -2.4181 -1.8415 5.7341 -0.5633 162.0574 91.7520 -54.4432 30.4633 -10.0936 20.6575 12.1881 30.1275 1.3693 11.3334 -26644.0182 -1870.9561 -1199.2727 -585.1942 -914.3150 -683.5640 265.8010 9.8836 278.3726 -4408.3993 -4518.2526 -516.1891 6.9769 22.2493 -315.6189 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 355.2567031999997 AuxInfo=1/0/N:14,20,25,23,24,18,19,21,22,26,27,6,7,8,9,10,11,12,16,17,28,13,15,1,4,5,3,2/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,19.3,20.3,21.3,23.3,27.1/rA:57FOO1NNCCCCCCCCCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s5;s10;s2s11;s12;s3s12;s13;s15;s16;s16;s2;s17;s17;s18;s19;s23s24;s21;s22;s1s26s27;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s14;s18;s19;s20;s20;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4840529 0.0485499 0.0458661 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= 298 299 301 301 302 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 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= 25651 NPrTT= 129961 LenC2= 18949 LenP2D= 57139. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 6.67D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 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= 300 300 300 301 304 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1251.51017848576 -1251.66685022747 -0.156671741709 -1251.85186654492 -0.185016317449 -1248.87809304676 2.973773498160 -1251.62035750719 -2.742264460424 -1251.93141945218 -0.311061944993 -1251.94761510012 -0.016195647936 -1251.94850194086 -0.000886840740 -1251.94880378958 -0.000301848726 -1251.94881024426 -0.000006454680 -1251.94884527631 -0.000035032050 -1251.94885174020 -0.000006463888 -1251.94885023016 0.000001510037 -1251.94885227124 -0.000002041073 -1251.94885229085 -0.000000019613 -1251.94885229248 -0.000000001633 -1251.94885229276 -0.000000000274 -1251.94885229282 -0.000000000060 -1251.94885229 18 1.246679912942e+03 -7.827160343934e+03 2.874953468271e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 365452 IEndB= 365452 NGot= 939524096 MDV= 939289867 LenX= 939289867 LenY= 939175182 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. 5.24126083e-01 9.79485520e-03 -3.85388835e-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 9 8 8 7 7 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 1 -0.052692730 0.009316275 -0.024411125 -0.001055328 0.003806665 -0.012653702 0.003944633 -0.013952039 0.075922601 0.005412011 0.000558226 0.017394939 -0.008936075 -0.006653025 -0.019807998 -0.001040779 -0.003450880 -0.011468982 -0.002721841 -0.004649449 -0.011554017 0.003674204 0.001376898 0.013008265 0.001455561 0.003652813 0.010780120 -0.000903296 -0.000385155 -0.007282821 -0.005663528 0.005355903 0.012111586 0.001251094 0.009263903 0.007371825 0.001837583 0.004382647 -0.014096414 0.005365461 -0.004759885 -0.009897043 -0.002451163 0.014884600 -0.067822804 -0.006668316 0.008771021 0.006617679 0.006446121 -0.002927614 0.005874490 -0.002721855 0.000933875 0.004528839 0.001464360 0.003392577 -0.008800790 0.003015597 0.001144473 -0.010915097 0.006762303 0.001747220 -0.007664797 -0.002627772 -0.003596588 0.009573035 -0.002292261 -0.005300269 0.008907862 0.006042702 -0.002816224 -0.006161549 0.005620237 -0.008936016 0.002576699 0.002261487 0.002211243 -0.003565699 -0.000447821 -0.002114050 0.005405244 0.033225445 -0.005296146 0.014130529 0.000475015 0.002985585 0.002288047 -0.000325354 0.002891800 -0.000405712 0.001410077 -0.000730014 0.000279986 0.001804408 -0.001509693 0.002949683 -0.004430523 0.002046833 -0.001534137 -0.002346992 0.001211954 -0.003209444 -0.000685447 -0.002875491 -0.002260567 0.000153006 -0.002924539 0.000517887 0.001277621 0.002818376 -0.003841066 0.002420764 0.001823561 -0.001036915 -0.001331022 -0.002603490 0.007394880 -0.000911826 -0.002980307 0.001698885 0.001545224 -0.006278125 0.004594123 -0.004424787 -0.005111943 -0.002235553 -0.001560122 -0.003898241 0.005456250 -0.005082362 -0.000492196 -0.003783757 0.002786220 0.001686390 -0.000934327 -0.002976068 0.002644319 0.002793168 0.000342812 0.002071925 -0.002175751 0.006666766 0.005512988 0.003086166 0.008292910 -0.001817079 0.005971308 -0.001004062 0.006347565 0.008968869 -0.000224068 0.000279593 -0.000972134 0.001558544 0.000462501 -0.000997787 -0.000669102 -0.002720630 0.004549646 0.003774709 -0.001774052 -0.003213942 0.003050682 -0.004412859 0.001408550 -0.003095998 0.001261851 -0.002570555 -0.004047057 0.000122419 -0.000886674 0.075922601 0.010816147 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1251.97098682888 -1251.97110878791 -0.000121959027 -1251.97107262601 0.000036161900 -1251.97107423523 -0.000001609219 -1251.97107543485 -0.000001199623 -1251.97107796018 -0.000002525333 -1251.97107806576 -0.000000105576 -1251.97107807155 -0.000000005790 -1251.97107807221 -0.000000000659 -1251.97107807228 -0.000000000069 -1251.97107807 10 1.245666301300e+03 -7.811055664832e+03 2.867469076290e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 365452 IEndB= 365452 NGot= 939524096 MDV= 939289867 LenX= 939289867 LenY= 939175182 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -24.286866 -18.758987 -18.756206 -13.987286 -13.985864 -10.008413 -9.991319 -9.946979 -9.937508 -9.934080 -9.933172 -9.932347 -9.930073 -9.929712 -9.917594 -9.917173 -9.916567 -9.916315 -9.915318 -9.912983 -9.910504 -9.910295 -9.907570 -9.907366 -9.907110 -9.904746 -9.903010 -9.888733 -1.115894 -0.951298 -0.927285 -0.855182 -0.819322 -0.806063 -0.776300 -0.730364 -0.707273 -0.706063 -0.700196 -0.686786 -0.673980 -0.664617 -0.635159 -0.603644 -0.597080 -0.582630 -0.578114 -0.574015 -0.558072 -0.545579 -0.539400 -0.510919 -0.504223 -0.487963 -0.485007 -0.463013 -0.457969 -0.449183 -0.439159 -0.427074 -0.423061 -0.419465 -0.412102 -0.409079 -0.405373 -0.404935 -0.404367 -0.397620 -0.393539 -0.389310 -0.387426 -0.382879 -0.377138 -0.371535 -0.368057 -0.360736 -0.356511 -0.352338 -0.347335 -0.346653 -0.342036 -0.330826 -0.326646 -0.321305 -0.316286 -0.313947 -0.312974 -0.307128 -0.303530 -0.301175 -0.298983 -0.290928 -0.286023 -0.281384 -0.259484 -0.254315 -0.238197 -0.227004 -0.222490 -0.205475 -0.204127 -0.164339 -0.160625 -0.101191 -0.063449 -0.042431 -0.038424 -0.014623 0.037315 0.055062 0.076878 0.082976 0.083644 0.086119 0.090937 0.091436 0.096985 0.102842 0.104310 0.108128 0.114803 0.116558 0.124444 0.126510 0.129153 0.132510 0.134665 0.135991 0.139413 0.140421 0.145713 0.149565 0.151342 0.155279 0.156900 0.160254 0.163995 0.165946 0.167623 0.169848 0.175834 0.176890 0.177141 0.182458 0.187735 0.192075 0.195727 0.198247 0.207548 0.210023 0.212152 0.215560 0.224244 0.226448 0.228189 0.232450 0.234763 0.246914 0.249195 0.252411 0.254325 0.260282 0.264562 0.269366 0.274072 0.276752 0.284446 0.288483 0.294393 0.300135 0.304648 0.305801 0.310861 0.316502 0.323440 0.326981 0.328908 0.334501 0.340247 0.342587 0.345791 0.347019 0.352273 0.356348 0.362062 0.363530 0.366634 0.371650 0.372611 0.377027 0.382975 0.384334 0.389790 0.392285 0.393079 0.397403 0.401198 0.406495 0.412018 0.416385 0.424626 0.425412 0.429484 0.437884 0.444631 0.452520 0.462522 0.464491 0.472204 0.475729 0.480043 0.487415 0.489495 0.502037 0.504807 0.509059 0.516982 0.519319 0.530281 0.541093 0.550100 0.564583 0.568623 0.584490 0.592122 0.606269 0.613238 0.616438 0.628937 0.635380 0.640921 0.644734 0.654884 0.660782 0.672712 0.699961 0.720743 0.732500 0.735233 0.748547 0.773484 0.777598 0.800772 0.818029 0.834547 0.841277 0.858080 0.868185 0.873825 0.881498 0.884134 0.891062 0.895254 0.896490 0.910693 0.912715 0.921712 0.937401 0.939433 0.949526 0.951981 0.956726 0.960481 0.972944 0.987208 1.002428 1.010174 1.031649 1.035408 1.045884 1.060212 1.063198 1.076677 1.081559 1.088012 1.095024 1.099559 1.102380 1.107561 1.118511 1.126421 1.128520 1.137337 1.150897 1.158687 1.161255 1.173657 1.180298 1.196337 1.196766 1.203863 1.218661 1.248170 1.250045 1.265876 1.304756 1.311994 1.320849 1.368318 1.386968 1.404847 1.424522 1.451102 1.503117 1.521504 1.567231 1.614984 1.697024 1.762897 1.915717 22.287959 22.314937 22.461667 22.511450 22.519011 22.536901 22.543383 22.544882 22.559141 22.583259 22.589428 22.599026 22.615700 22.645809 22.661006 22.665717 22.672300 22.677390 22.687200 22.691490 22.699424 22.755970 22.780650 31.544615 31.558761 41.548038 41.553488 52.976369 37.167833 29.118044 29.116980 22.049077 22.049347 15.957560 15.955475 15.958353 15.954356 15.954148 15.953409 15.954199 15.958650 15.954479 15.957854 15.957235 15.957100 15.957745 15.956374 15.957514 15.954530 15.957132 15.956099 15.955618 15.956424 15.954736 15.954586 15.956708 3.670047 2.605354 2.459102 1.662290 1.804013 1.571832 1.506518 1.536151 1.617742 1.660318 1.682068 1.462614 1.605345 1.573478 1.573770 1.535923 1.742776 1.552317 1.522993 1.533313 1.546616 1.450411 1.537539 1.465732 1.374857 1.365065 2.073023 1.079560 1.241661 1.470805 1.449074 1.234160 1.307753 1.352980 1.266650 1.181188 1.478789 1.747276 1.227083 1.336282 1.265849 1.553981 1.254207 1.401002 1.445752 1.197784 1.236888 1.768731 1.436954 1.469636 1.512700 1.731096 1.239389 1.398618 1.326762 1.515467 1.393089 1.452298 1.738719 1.350364 1.196849 1.424211 1.432771 1.363136 1.486366 1.479805 2.078482 1.153137 1.721567 1.129823 1.286404 2.315774 2.144235 1.699191 1.676076 1.867556 1.397415 1.437524 1.384101 1.882231 2.384649 1.913507 1.397057 1.343675 1.573950 1.491415 1.334560 1.353975 1.184487 1.378885 1.276868 1.191295 1.320478 1.253245 1.225968 1.447222 1.261999 1.248502 1.286335 1.348901 1.221627 1.255822 1.316266 1.215915 1.242258 1.414354 1.348911 1.368403 1.462032 1.249077 1.319274 1.380033 1.252376 1.354419 1.421479 1.327462 1.607243 1.175520 1.406563 1.304851 1.303913 1.337390 1.382591 1.286802 1.500220 1.563462 1.191958 1.586041 1.311729 1.702663 1.282905 1.485050 1.519282 1.602311 1.494523 1.502272 1.506241 1.488217 1.511799 1.326092 1.520429 1.464209 1.701409 1.396959 1.478815 1.727538 2.061450 1.658656 1.858318 1.773032 1.788449 1.772340 1.839955 1.690848 2.001419 1.650314 1.542210 1.748842 1.872479 1.842725 1.621102 1.719737 1.733765 1.754163 1.921271 1.993941 2.096971 2.061086 2.087953 2.104813 2.099290 2.071757 2.236483 1.875061 2.050298 1.839433 2.338619 1.996047 2.178255 2.071811 2.200528 1.954290 2.099285 2.091425 2.026206 1.862321 2.157502 2.265421 2.048818 2.366142 1.951868 2.093475 1.949941 2.150432 2.010433 2.102732 2.880260 2.757824 2.450476 2.817134 2.620075 2.171081 1.908698 2.058316 2.116558 2.138562 2.032521 2.280764 2.575872 2.478230 2.479222 2.226840 2.283594 2.532282 2.388018 2.509718 2.640138 2.580679 2.615238 2.725750 2.793383 2.882010 3.149713 2.809647 2.857921 2.908209 2.926983 2.817211 2.938102 2.913286 2.896226 2.988586 2.966613 2.998584 2.912669 2.860363 2.962805 2.934189 2.881639 3.077257 2.956283 2.850857 2.782710 2.804920 2.722520 2.810402 2.835159 2.818316 2.638805 2.834886 2.952524 2.668012 2.709528 2.678475 2.822221 2.683907 2.663387 2.716173 2.579169 2.759346 2.758701 2.744833 2.711956 2.706236 2.742154 3.106426 2.825335 2.789293 2.811431 2.756555 2.803557 2.888532 3.005874 3.042528 2.937099 2.964681 3.552266 3.585538 3.946208 5.105235 5.103290 6.416990 57.407597 57.407979 57.410203 57.402297 57.401881 57.400498 57.406413 57.405698 57.405786 57.403260 57.412611 57.398834 57.391926 57.392629 57.393127 57.396447 57.385181 57.394496 57.393429 57.395710 57.388124 57.381706 57.383048 80.072795 80.071971 105.843902 105.844744 135.435090 1.245666301300D+03 PT8811.800S 2017-11-10T20:24:26.000+01:00 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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|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 1.13092 0.86136 1.02443 0.90458 1.18560 1.38783 1.37476 0.34500 0.48904 0.45950 1.13234 0.85940 0.94010 0.91243 1.13567 1.15616 1.14030 0.29395 0.33887 0.38202 1.13244 0.85923 0.97235 0.84454 1.34685 0.96884 1.09179 0.43449 0.33865 0.19186 1.15951 0.83074 0.83767 0.78225 0.90065 0.91865 1.15656 0.08466 0.06251 0.36207 1.15952 0.83074 0.83829 0.77946 0.89864 0.92365 1.15522 0.08538 0.06272 0.36514 1.17435 0.81414 0.73233 0.63221 0.81566 0.90540 0.90334 0.06199 0.17241 0.17393 1.17435 0.81413 0.73227 0.63411 0.91421 0.79052 0.92011 0.13117 0.07854 0.18176 1.17434 0.81411 0.73031 0.65325 0.92343 0.78736 0.91734 0.13600 0.07341 0.18588 1.17436 0.81415 0.73287 0.63638 0.81490 0.90674 0.90171 0.05823 0.16865 0.17404 1.17434 0.81413 0.72875 0.67471 0.81636 0.94063 0.86879 0.03304 0.21793 0.11822 1.17435 0.81407 0.73419 0.66710 0.81878 0.94814 0.86021 0.06408 0.21372 0.13278 1.17429 0.81396 0.72385 0.59756 0.86535 0.88491 0.88769 0.04144 0.11188 0.06448 1.17446 0.81384 0.74574 0.60079 0.84687 0.82587 0.88099 0.02634 0.08972 0.14449 1.17421 0.81428 0.72491 0.69808 0.94230 0.87134 0.90966 0.24027 0.14659 0.20920 1.17456 0.81367 0.79043 0.34676 0.94408 0.67379 0.87562 0.05431 0.18056 0.05506 1.17437 0.81391 0.75914 0.37530 0.84904 0.86285 0.89328 0.01707 -0.02257 -0.14536 1.17431 0.81381 0.75314 0.45257 0.91651 0.81217 0.90092 -0.10660 0.14436 -0.18560 1.17435 0.81400 0.75157 0.53812 0.86085 0.87635 0.89674 0.21312 0.13744 0.17606 1.17434 0.81402 0.75067 0.54095 0.84873 0.87688 0.90782 0.13172 0.11186 0.22882 1.17432 0.81428 0.75134 0.65694 0.84341 0.89886 0.91328 0.12830 0.15829 0.17759 1.17437 0.81396 0.75394 0.54743 0.94403 0.78006 0.89906 0.11763 0.19977 0.08850 1.17438 0.81399 0.75526 0.54925 0.91801 0.76800 0.92835 0.02294 0.21610 0.18805 1.17438 0.81412 0.75516 0.51401 0.84595 0.87383 0.90315 0.08516 0.11573 0.15491 1.17438 0.81411 0.75524 0.51482 0.85806 0.86917 0.89488 0.19524 0.07878 0.07875 1.17439 0.81415 0.75521 0.52309 0.85316 0.88235 0.88627 0.14921 0.17682 0.03222 1.17430 0.81410 0.74769 0.54406 0.91213 0.81619 0.92209 0.05627 0.24097 0.19853 1.17431 0.81410 0.74874 0.55013 0.95390 0.80568 0.88894 0.14831 0.22106 0.09309 1.17446 0.81394 0.78824 0.27268 0.75929 0.84532 0.91455 -0.00095 0.13922 -0.04743 0.51270 0.29430 0.51420 0.28276 0.51573 0.29197 0.51151 0.28975 0.51339 0.25272 0.51264 0.28676 0.51280 0.29585 0.51417 0.27928 0.51221 0.27398 0.51190 0.26609 0.50799 0.25594 0.51492 0.25657 0.51072 0.26904 0.51266 0.27425 0.51341 0.26527 0.51606 0.25048 0.50812 0.23987 0.51847 0.22323 0.51446 0.21469 0.51664 0.25464 0.51765 0.26039 0.51955 0.27673 0.51757 0.23974 0.50968 0.21239 0.51998 0.24955 0.51980 0.25106 0.51971 0.24829 0.51185 0.22706 0.51148 0.22583 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 F O O N N C C C C C C C C C C C C C C C C C C C 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0.27675 0.28445 0.28848 0.29439 0.30014 0.30465 0.30580 0.31086 0.31650 0.32344 0.32698 0.32891 0.33450 0.34025 0.34259 0.34579 0.34702 0.35227 0.35635 0.36206 0.36353 0.36663 0.37165 0.37261 0.37703 0.38298 0.38433 0.38979 0.39228 0.39308 0.39740 0.40120 0.40650 0.41202 0.41638 0.42463 0.42541 0.42948 0.43788 0.44463 0.45252 0.46252 0.46449 0.47220 0.47573 0.48004 0.48742 0.48950 0.50204 0.50481 0.50906 0.51698 0.51932 0.53028 0.54109 0.55010 0.56458 0.56862 0.58449 0.59212 0.60627 0.61324 0.61644 0.62894 0.63538 0.64092 0.64473 0.65488 0.66078 0.67271 0.69996 0.72074 0.73250 0.73523 0.74855 0.77348 0.77760 0.80077 0.81803 0.83455 0.84128 0.85808 0.86819 0.87383 0.88150 0.88413 0.89106 0.89525 0.89649 0.91069 0.91271 0.92171 0.93740 0.93943 0.94953 0.95198 0.95673 0.96048 0.97294 0.98721 1.00243 1.01017 1.03165 1.03541 1.04588 1.06021 1.06320 1.07668 1.08156 1.08801 1.09502 1.09956 1.10238 1.10756 1.11851 1.12642 1.12852 1.13734 1.15090 1.15869 1.16125 1.17366 1.18030 1.19634 1.19677 1.20386 1.21866 1.24817 1.25005 1.26588 1.30476 1.31199 1.32085 1.36832 1.38697 1.40485 1.42452 1.45110 1.50312 1.52150 1.56723 1.61498 1.69702 1.76290 1.91572 22.28796 22.31494 22.46167 22.51145 22.51901 22.53690 22.54338 22.54488 22.55914 22.58326 22.58943 22.59903 22.61570 22.64581 22.66101 22.66572 22.67230 22.67739 22.68720 22.69149 22.69942 22.75597 22.78065 31.54462 31.55876 41.54804 41.55349 52.97637 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 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0.78843 0.91613 0.14255 0.06537 0.17622 1.17434 0.81416 0.73268 0.63356 0.81386 0.91097 0.90517 0.05652 0.16634 0.17553 1.17433 0.81414 0.72970 0.65894 0.81695 0.93919 0.87316 0.02591 0.20483 0.13823 1.17433 0.81412 0.73358 0.65330 0.82698 0.93801 0.86801 0.06669 0.19181 0.14326 1.17430 0.81397 0.72263 0.61036 0.86316 0.89919 0.86824 0.04953 0.14142 0.04009 1.17447 0.81387 0.74286 0.60936 0.81109 0.86644 0.86368 0.01363 0.13759 0.13025 1.17425 0.81429 0.72436 0.70909 0.93911 0.89279 0.87049 0.22803 0.18343 0.17142 1.17465 0.81369 0.78891 0.38948 0.92805 0.72521 0.79647 0.03581 0.14257 0.09427 1.17440 0.81395 0.75695 0.39973 0.82179 0.86094 0.90302 0.07274 -0.05767 -0.18633 1.17436 0.81383 0.75159 0.48548 0.90402 0.83126 0.87002 -0.09095 0.05512 -0.10004 1.17439 0.81403 0.75246 0.55107 0.82323 0.88252 0.90522 0.22190 0.17736 0.12389 1.17438 0.81402 0.75047 0.55729 0.81889 0.86794 0.92688 0.17341 0.07166 0.22740 1.17436 0.81433 0.74788 0.66943 0.81914 0.90916 0.90323 0.12235 0.17173 0.17938 1.17440 0.81397 0.75398 0.56671 0.92955 0.80795 0.86775 0.09739 0.16275 0.14912 1.17441 0.81400 0.75617 0.55645 0.90710 0.81196 0.88150 0.02750 0.20534 0.18638 1.17442 0.81415 0.75532 0.52290 0.81284 0.86928 0.92087 0.14753 0.05216 0.15617 1.17442 0.81414 0.75478 0.52808 0.82242 0.87784 0.90323 0.21462 0.12217 0.01855 1.17442 0.81417 0.75506 0.53750 0.81631 0.88475 0.90000 0.17195 0.16184 0.02743 1.17433 0.81411 0.74864 0.55079 0.90578 0.84372 0.88519 0.05900 0.22525 0.18819 1.17434 0.81411 0.74935 0.56064 0.94363 0.82333 0.86615 0.12517 0.17602 0.14168 1.17457 0.81394 0.78564 0.32664 0.71118 0.84929 0.91218 0.00859 0.09051 -0.00401 0.50997 0.29917 0.51583 0.27657 0.51750 0.29191 0.50926 0.30295 0.51519 0.25256 0.51036 0.29777 0.51027 0.30661 0.51628 0.27857 0.51301 0.25943 0.51173 0.28466 0.51347 0.26158 0.51330 0.26827 0.51699 0.26948 0.51447 0.29300 0.50940 0.26742 0.51255 0.26775 0.50453 0.23886 0.51522 0.24390 0.51316 0.22435 0.51420 0.25570 0.51172 0.26460 0.51273 0.28675 0.51644 0.23825 0.50822 0.20670 0.51606 0.25769 0.51609 0.25893 0.51586 0.25651 0.50919 0.23124 0.50889 0.22943 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 F O O N N 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 H -0.196738 -0.279576 -0.218888 -0.090337 -0.090547 -0.381146 -0.354374 -0.379534 -0.383116 -0.375394 -0.410080 -0.182886 -0.163242 -0.707261 0.110888 0.440487 0.305308 -0.426076 -0.382353 -0.510990 -0.323576 -0.320814 -0.225643 -0.230243 -0.243434 -0.395008 -0.374415 0.331461 0.190865 0.207597 0.190598 0.187786 0.232244 0.191872 0.183117 0.205156 0.227568 0.203608 0.224952 0.218435 0.213539 0.192528 0.223176 0.219701 0.256609 0.240881 0.262488 0.230103 0.223685 0.200523 0.245314 0.285083 0.226245 0.224982 0.227631 0.259568 0.261675 0.00000 5.96018279e-01 4.59354716e-01 -2.34873627e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5149 1.1676 -0.5970 2.0036 -173.5879 -164.1311 -166.6821 -4.7386 7.6965 2.2281 -5.4542 4.0026 1.4516 -4.7386 7.6965 2.2281 226.1117 114.9942 -54.2158 48.1824 -5.3602 15.3942 -5.9485 34.0053 -19.4375 13.8310 -27087.4403 -2005.0539 -1273.2160 -564.6681 -452.9045 -919.6905 383.3656 117.2131 362.7291 -4330.3597 -4340.9173 -574.8833 10.2417 101.5514 -397.5707 0 -1251.9710781 7.839E-9 3.671E-5 -4.0550381,2.9758191,1.079219,-3.5230313,5.7221528,1.656504 C01 [X(C23H29F1N2O2)] 0.5960183 0.4593547 -0.2348736 @ -0.000080561 0.000032118 -0.000017860 -0.000006152 -0.000002145 -0.000014966 0.000011293 -0.000097001 0.000129309 0.000029483 -0.000007235 -0.000020146 -0.000038278 0.000040997 0.000140299 -0.000074641 0.000067482 -0.000017403 0.000030866 -0.000046703 -0.000001453 0.000004295 -0.000059335 -0.000048446 -0.000054745 0.000002778 -0.000072131 -0.000023459 0.000019671 0.000024097 0.000107880 0.000016327 -0.000104192 -0.000091150 -0.000088018 0.000055784 0.000014853 -0.000076904 0.000065315 0.000045305 0.000013943 -0.000023060 0.000042560 0.000161979 -0.000155685 0.000010310 0.000038874 -0.000039793 -0.000005612 -0.000041947 0.000017896 -0.000019193 0.000013361 0.000020751 -0.000002782 0.000026142 -0.000011613 0.000024388 0.000004708 0.000016635 0.000027358 0.000007899 0.000019095 0.000024769 0.000008519 0.000006868 -0.000002805 -0.000003831 0.000019576 0.000007805 -0.000015041 -0.000009386 0.000014125 0.000005606 0.000019483 -0.000024055 0.000022213 -0.000036691 -0.000047547 -0.000005633 0.000014528 0.000085774 -0.000033205 0.000014555 -0.000000525 -0.000010829 0.000006153 0.000013663 -0.000020250 0.000013278 -0.000004305 0.000008594 0.000012656 -0.000002011 0.000015093 -0.000005128 -0.000010966 -0.000004952 -0.000000170 0.000001543 0.000002166 0.000010255 0.000004081 0.000005591 0.000017428 0.000018599 0.000013461 -0.000004995 0.000021911 -0.000003952 0.000007109 -0.000002661 -0.000014792 -0.000005410 -0.000040807 -0.000010161 0.000009943 -0.000010922 0.000012109 -0.000006367 -0.000005040 0.000037475 -0.000024486 -0.000015866 0.000010002 -0.000001803 -0.000003325 -0.000000530 -0.000005978 -0.000001531 -0.000014453 -0.000005367 -0.000007033 -0.000005769 0.000003756 0.000008543 0.000001763 -0.000010591 0.000003878 -0.000005367 0.000002823 -0.000015813 -0.000012356 -0.000000860 0.000003752 0.000003875 -0.000002884 -0.000002269 0.000002993 -0.000006384 0.000027752 -0.000008499 -0.000000863 0.000005872 -0.000002201 0.000003010 0.000004757 0.000002827 0.000005523 0.000002037 0.000001894 0.000004398 -0.000008166 -0.000003313 0.000001852 -0.000001820 -0.000006306 0.000004773 0.000006588 0.000000267 -0.000013039 355.2567031999997 AuxInfo=1/0/N:14,20,25,23,24,18,19,21,22,26,27,6,7,8,9,10,11,12,16,17,28,13,15,1,4,5,3,2/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,19.3,20.3,21.3,23.3,27.1/rA:57FOO1NNCCCCCCCCCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s5;s10;s2s11;s12;s3s12;s13;s15;s16;s16;s2;s17;s17;s18;s19;s23s24;s21;s22;s1s26s27;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s14;s18;s19;s20;s20;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000210454 EM64L-G09RevD.01 10-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 165 C1[X(C23H29FN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 355.2567031999997 0 1 AuxInfo=1/0/N:14,20,25,23,24,18,19,21,22,26,27,6,7,8,9,10,11,12,16,17,28,13,15,1,4,5,3,2/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,19.3,20.3,21.3,23.3,27.1/rA:57FOO1NNCCCCCCCCCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s5;s10;s2s11;s12;s3s12;s13;s15;s16;s16;s2;s17;s17;s18;s19;s23s24;s21;s22;s1s26s27;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s14;s18;s19;s20;s20;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19672.inp" -scrdir="/scratch/" chk=000210454-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000210454 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 19 16 16 14 14 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 1 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000405 0.000080 0.082699 0.022909 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.046414e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2445.9492445597 338 788 338 103 103 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 C23H29FN2O2 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 0 355.2567031999997 AuxInfo=1/0/N:14,20,25,23,24,18,19,21,22,26,27,6,7,8,9,10,11,12,16,17,28,13,15,1,4,5,3,2/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,19.3,20.3,21.3,23.3,27.1/rA:57FOO1NNCCCCCCCCCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s5;s10;s2s11;s12;s3s12;s13;s15;s16;s16;s2;s17;s17;s18;s19;s23s24;s21;s22;s1s26s27;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s14;s18;s19;s20;s20;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4840529 0.0485499 0.0458661 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= 25651 NPrTT= 129961 LenC2= 18949 LenP2D= 57139. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 6.67D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 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= 301 301 301 301 304 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1251.54725942571 -1251.69443963417 -0.147180208465 -1251.83074885521 -0.136309221033 -1248.55158189704 3.279166958167 -1251.58744311639 -3.035861219348 -1251.94883352622 -0.361390409830 -1251.96831698296 -0.019483456742 -1251.97057603763 -0.002259054675 -1251.97123473363 -0.000658695999 -1251.97124987040 -0.000015136771 -1251.97109908869 0.000150781720 -1251.97110404981 -0.000004961123 -1251.97110227563 0.000001774181 -1251.97110503276 -0.000002757136 -1251.97110516538 -0.000000132614 -1251.97110517222 -0.000000006848 -1251.97110517248 -0.000000000252 -1251.97110517257 -0.000000000093 -1251.97110517 18 1.245666242109e+03 -7.811055523380e+03 2.867468931539e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 366016 IEndB= 366016 NGot= 939524096 MDV= 939289303 LenX= 939289303 LenY= 939174618 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= 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= 939523184 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= 610000000 NMat= 174 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= 174 NMatS0= 174 NMatT0= 0 NMatD0= 174 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 171 vectors produced by pass 0 Test12= 2.42D-14 1.00D-09 XBig12= 4.77D+02 1.24D+01. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 2.42D-14 1.00D-09 XBig12= 1.68D+02 3.63D+00. 171 vectors produced by pass 2 Test12= 2.42D-14 1.00D-09 XBig12= 8.30D-01 1.16D-01. 171 vectors produced by pass 3 Test12= 2.42D-14 1.00D-09 XBig12= 4.33D-04 2.03D-03. 100 vectors produced by pass 4 Test12= 2.42D-14 1.00D-09 XBig12= 5.10D-08 2.10D-05. 6 vectors produced by pass 5 Test12= 2.42D-14 1.00D-09 XBig12= 5.12D-12 1.73D-07. 3 vectors produced by pass 6 Test12= 2.42D-14 1.00D-09 XBig12= 1.85D-15 3.13D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 793 with 174 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 267.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 345.681 22.284 265.997 24.430 -13.711 191.106 498.794 62.108 534.485 63.819 -54.859 363.076 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10331.200S 2017-11-10T21:07:46.000+01:00 -24.28687 -18.75899 -18.75620 -13.98729 -13.98585 -10.00841 -9.99132 -9.94698 -9.93750 -9.93408 -9.93317 -9.93235 -9.93007 -9.92971 -9.91760 -9.91719 -9.91658 -9.91631 -9.91532 -9.91299 -9.91050 -9.91030 -9.90757 -9.90737 -9.90711 -9.90474 -9.90300 -9.88874 -1.11589 -0.95130 -0.92729 -0.85519 -0.81932 -0.80606 -0.77630 -0.73037 -0.70727 -0.70606 -0.70020 -0.68679 -0.67398 -0.66462 -0.63516 -0.60365 -0.59708 -0.58263 -0.57812 -0.57402 -0.55807 -0.54558 -0.53940 -0.51092 -0.50422 -0.48796 -0.48501 -0.46301 -0.45797 -0.44919 -0.43916 -0.42708 -0.42306 -0.41947 -0.41210 -0.40908 -0.40537 -0.40494 -0.40437 -0.39762 -0.39354 -0.38931 -0.38743 -0.38288 -0.37714 -0.37153 -0.36806 -0.36074 -0.35651 -0.35234 -0.34734 -0.34665 -0.34204 -0.33083 -0.32665 -0.32131 -0.31629 -0.31395 -0.31297 -0.30713 -0.30353 -0.30118 -0.29899 -0.29093 -0.28602 -0.28139 -0.25949 -0.25432 -0.23819 -0.22700 -0.22249 -0.20547 -0.20413 -0.16434 -0.16062 -0.10119 -0.06345 -0.04242 -0.03843 -0.01462 0.03732 0.05506 0.07687 0.08298 0.08364 0.08612 0.09094 0.09144 0.09698 0.10284 0.10431 0.10812 0.11480 0.11656 0.12444 0.12651 0.12915 0.13251 0.13466 0.13599 0.13941 0.14042 0.14571 0.14957 0.15134 0.15528 0.15690 0.16025 0.16399 0.16594 0.16762 0.16984 0.17583 0.17688 0.17713 0.18246 0.18773 0.19206 0.19572 0.19824 0.20754 0.21002 0.21215 0.21555 0.22424 0.22644 0.22817 0.23245 0.23476 0.24691 0.24917 0.25242 0.25432 0.26029 0.26455 0.26936 0.27408 0.27674 0.28444 0.28848 0.29438 0.30014 0.30463 0.30580 0.31084 0.31649 0.32345 0.32697 0.32892 0.33451 0.34025 0.34258 0.34580 0.34702 0.35228 0.35634 0.36207 0.36352 0.36664 0.37166 0.37259 0.37702 0.38298 0.38431 0.38979 0.39228 0.39308 0.39741 0.40118 0.40648 0.41199 0.41638 0.42462 0.42540 0.42950 0.43790 0.44463 0.45252 0.46251 0.46448 0.47220 0.47572 0.48003 0.48740 0.48951 0.50204 0.50480 0.50907 0.51698 0.51932 0.53027 0.54109 0.55009 0.56458 0.56862 0.58451 0.59212 0.60626 0.61324 0.61645 0.62895 0.63535 0.64094 0.64475 0.65487 0.66080 0.67275 0.69997 0.72075 0.73250 0.73524 0.74856 0.77351 0.77759 0.80077 0.81801 0.83454 0.84127 0.85807 0.86818 0.87383 0.88149 0.88413 0.89107 0.89524 0.89649 0.91070 0.91272 0.92171 0.93740 0.93943 0.94954 0.95198 0.95673 0.96048 0.97295 0.98720 1.00242 1.01018 1.03167 1.03540 1.04588 1.06022 1.06319 1.07667 1.08155 1.08800 1.09502 1.09956 1.10239 1.10755 1.11850 1.12641 1.12851 1.13734 1.15089 1.15868 1.16124 1.17366 1.18030 1.19633 1.19676 1.20385 1.21865 1.24818 1.25010 1.26588 1.30475 1.31199 1.32083 1.36831 1.38696 1.40485 1.42450 1.45112 1.50313 1.52152 1.56722 1.61498 1.69703 1.76291 1.91573 22.28796 22.31494 22.46167 22.51145 22.51900 22.53690 22.54338 22.54488 22.55914 22.58326 22.58942 22.59902 22.61569 22.64580 22.66101 22.66572 22.67230 22.67739 22.68720 22.69149 22.69942 22.75597 22.78065 31.54463 31.55876 41.54804 41.55349 52.97637 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 F O O N N 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 H -0.196744 -0.279555 -0.218887 -0.090342 -0.090626 -0.381310 -0.354262 -0.379306 -0.383110 -0.375422 -0.410359 -0.183016 -0.163268 -0.707378 0.110994 0.440759 0.305266 -0.426182 -0.382415 -0.510985 -0.323634 -0.320805 -0.225683 -0.230244 -0.243468 -0.395007 -0.374407 0.331499 0.190862 0.207650 0.190611 0.187765 0.232222 0.191813 0.183157 0.205157 0.227547 0.203617 0.224997 0.218478 0.213595 0.192560 0.223221 0.219736 0.256656 0.240894 0.262527 0.230109 0.223688 0.200516 0.245336 0.285093 0.226244 0.224983 0.227628 0.259565 0.261668 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 F O O N N C C C C C C C C C C C C C C C C C C C C C C C -0.196744 -0.279555 -0.218887 -0.090342 -0.090626 0.017202 0.024113 0.044728 0.005204 0.055742 0.033116 0.030579 0.029292 -0.007765 0.110994 0.440759 0.305266 -0.185288 -0.119888 0.143329 -0.078298 -0.035712 0.000560 -0.005261 -0.015840 -0.135442 -0.112739 0.331499 0.00000 6.31121037e-01 -4.71060286e-01 -3.56842011e-02 3.45681121e+02 2.22842864e+01 2.65996708e+02 2.44302585e+01 -1.37106453e+01 1.91105671e+02 -6.8814 -2.6922 -0.0002 0.0008 0.0011 7.8412 13.0413 15.8688 23.6064 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 9.8381 15.6608 23.3943 25.7444 30.2733 45.9758 53.3395 67.4005 74.7140 91.0978 105.5536 115.9916 125.7661 151.7024 163.6691 176.7879 215.9295 222.0215 226.1451 231.1825 246.5937 253.3180 273.7140 280.3175 308.9330 329.6696 337.8225 359.9303 370.8913 397.2267 403.3769 408.4552 412.1093 421.0509 442.5411 484.9181 487.9340 500.1621 520.9371 559.7326 578.0901 594.6378 614.6448 618.4854 625.3429 679.2013 706.8387 718.1132 755.2599 759.5881 767.1539 774.0921 795.7714 809.5198 821.3373 846.0521 852.3229 859.2671 866.2751 896.1479 901.1919 925.8254 935.4122 954.2965 970.6601 980.6786 987.1766 992.1484 993.4212 997.7744 1004.8314 1010.1020 1018.4360 1024.6893 1037.5297 1044.0994 1055.1792 1061.2265 1076.4911 1083.7063 1098.6170 1104.2257 1114.0469 1117.2219 1134.6312 1142.8994 1147.3330 1156.1624 1158.2049 1168.7593 1171.3988 1183.0780 1195.1031 1202.8398 1206.3147 1211.1374 1230.7167 1265.0056 1273.9644 1283.1005 1285.5030 1290.3768 1299.7433 1307.1384 1311.7976 1321.1243 1332.4728 1340.4599 1347.4152 1359.6156 1368.1327 1371.7593 1379.0895 1383.0419 1387.5986 1390.5595 1410.4026 1430.5166 1442.7851 1451.7742 1455.1619 1456.8974 1458.9750 1464.0004 1467.3442 1471.8279 1473.9730 1478.5777 1481.1775 1483.9815 1490.4009 1560.9958 1592.3557 1599.1103 1610.4949 1610.9057 2849.9570 2858.7920 2864.3742 2873.5313 2892.0901 2930.7564 2936.9995 2951.9725 2981.7691 2998.1536 3019.2366 3025.7199 3030.7189 3034.3315 3043.7718 3052.4579 3061.5607 3082.5012 3091.4399 3100.9225 3118.8965 3124.0235 3136.0386 3145.7500 3155.3617 3157.0105 3161.7810 3176.9413 3180.1658 6.3917 5.4334 4.3947 4.3796 4.3577 4.3646 3.4667 3.8112 3.5053 3.7547 7.4736 3.3998 4.8680 4.4867 2.2023 2.1349 2.6431 3.1123 1.4754 1.7741 2.8900 2.4081 4.0732 3.5904 4.4278 2.7418 2.8903 2.5555 5.9949 2.1803 2.8470 3.7075 3.0145 4.0378 3.2477 4.3049 3.0536 3.0640 3.3090 2.6239 6.0295 4.9328 5.7784 2.3050 7.0858 4.0168 1.7664 3.7713 3.7700 2.8246 3.9934 2.1751 4.6791 3.3992 1.3022 1.5859 1.6229 1.2580 2.5371 2.0414 3.0596 1.4933 1.6980 1.3995 2.4357 1.4196 3.2770 1.4248 2.5202 1.3151 2.5741 2.3112 2.9347 2.2432 3.8758 1.8231 1.9269 2.5353 2.0771 1.8563 2.3707 1.3593 2.0240 1.2658 2.1017 2.8226 2.4538 1.5403 1.6217 1.9218 1.0584 1.1202 1.1017 2.0540 2.2278 1.8199 1.6195 1.6122 1.2909 1.4676 1.5994 1.3059 1.4838 1.2981 1.3986 1.3749 1.3175 1.3607 1.4322 1.4747 1.4785 1.3328 3.6729 1.6092 3.3282 1.4766 4.0989 1.2136 1.8778 1.0805 1.0845 1.0537 1.0840 1.0839 1.0859 1.1332 1.0863 1.0612 2.0824 1.0548 2.5805 9.1242 6.0593 7.4560 6.8982 6.0452 1.0710 1.0702 1.0698 1.0694 1.0703 1.0682 1.0355 1.0811 1.0340 1.0815 1.1010 1.0901 1.0884 1.0907 1.0940 1.0899 1.0892 1.1001 1.1005 1.0988 1.0848 1.0872 1.0918 1.0963 1.0883 1.0889 1.1015 1.0964 1.0973 0.0004 0.0008 0.0014 0.0017 0.0024 0.0054 0.0058 0.0102 0.0115 0.0184 0.0491 0.0270 0.0454 0.0608 0.0348 0.0393 0.0726 0.0904 0.0445 0.0559 0.1035 0.0910 0.1798 0.1662 0.2490 0.1756 0.1943 0.1951 0.4859 0.2027 0.2729 0.3644 0.3016 0.4218 0.3747 0.5964 0.4283 0.4516 0.5291 0.4843 1.1872 1.0277 1.2862 0.5195 1.6326 1.0918 0.5200 1.1459 1.2670 0.9602 1.3847 0.7679 1.7458 1.3124 0.5176 0.6688 0.6946 0.5473 1.1218 0.9659 1.4640 0.7541 0.8754 0.7509 1.3521 0.8044 1.8815 0.8263 1.4654 0.7714 1.5313 1.3894 1.7934 1.3877 2.4582 1.1710 1.2641 1.6823 1.4181 1.2844 1.6859 0.9765 1.4800 0.9309 1.5941 2.1723 1.9031 1.2131 1.2817 1.5467 0.8557 0.9238 0.9271 1.7509 1.9100 1.5729 1.4453 1.5201 1.2344 1.4236 1.5572 1.2812 1.4769 1.3067 1.4180 1.4139 1.3782 1.4406 1.5320 1.6062 1.6305 1.4777 4.1157 1.8136 3.7756 1.6822 4.8040 1.4633 2.3030 1.3418 1.3530 1.3177 1.3595 1.3688 1.3775 1.4463 1.3905 1.3669 2.6917 1.3686 3.3773 13.0993 9.0522 11.2334 10.5416 9.2427 5.1251 5.1530 5.1714 5.2024 5.2742 5.4058 5.2626 5.5508 5.4166 5.7280 5.9133 5.8801 5.8902 5.9166 5.9714 5.9830 6.0149 6.1588 6.1970 6.2253 6.2171 6.2517 6.3264 6.3920 6.3843 6.3945 6.4876 6.5198 6.5387 0.2480 0.1255 0.4088 0.2505 0.1761 0.3762 0.2928 0.5691 0.6832 1.0509 2.9159 3.5112 0.3434 1.0891 5.1246 5.4979 0.4377 1.7220 1.3454 1.8397 3.2387 2.1328 2.4784 8.3804 0.8102 9.2560 1.2186 2.2333 1.6862 0.3952 0.2390 3.4038 0.2791 3.2075 2.2320 0.9918 0.2917 13.2757 3.4378 18.7725 36.3647 8.5899 0.2279 2.1735 0.4864 6.8621 59.5792 7.2657 15.1821 9.0911 7.9194 33.4655 11.5003 7.8389 7.2956 0.7418 62.5006 0.0944 1.4397 7.6227 13.4133 2.9325 6.0023 13.7114 173.3046 0.0462 1.5305 1.1875 5.7767 0.5132 1.3905 40.3533 40.7153 7.9627 103.8710 4.1681 2.3079 13.0589 8.0170 7.0831 1.4316 10.2648 71.9859 0.0499 42.3991 39.3251 61.4183 48.6394 30.1035 1.9708 0.0956 0.1465 3.1614 7.1308 59.8768 38.5671 56.8050 37.6904 6.2750 13.8576 21.7601 4.6011 26.2582 5.8705 22.5511 9.2723 2.3268 47.2896 22.0779 15.8463 15.7578 17.5048 27.4420 0.1595 2.6196 7.0411 17.5073 4.9021 11.1927 0.8801 1.9740 7.4323 11.6532 1.9296 2.2082 20.7994 11.7554 9.2331 11.5768 14.5989 27.3692 122.6216 0.7757 54.6431 73.6393 1.5298 79.9339 9.6147 33.3508 173.8725 123.5494 32.6835 72.4825 73.3635 27.8116 11.9222 50.8795 44.5709 40.8885 24.6715 46.0411 23.2202 22.9533 35.7732 9.3574 34.2177 3.6538 0.4763 14.0277 35.3405 8.6830 0.0195 24.2287 4.8357 4.3091 9 8 8 7 7 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 1 -0.03 -0.02 0.23 -0.01 -0.01 0.01 -0.04 -0.04 -0.16 -0.01 0.02 -0.14 -0.01 0.02 -0.10 -0.01 0.02 -0.12 0.00 0.02 -0.15 -0.03 0.01 -0.10 -0.01 0.02 -0.13 -0.02 0.01 -0.13 -0.03 0.01 -0.06 -0.01 0.02 -0.10 0.02 0.02 -0.01 0.02 0.06 -0.10 -0.02 -0.01 -0.10 0.04 0.00 0.06 -0.02 -0.02 -0.01 0.11 0.04 0.07 -0.01 -0.04 0.11 0.03 0.00 0.06 0.00 0.00 0.03 -0.05 -0.03 0.02 0.14 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