Gaussian 09 GINC-KIMIK2030 CBGUSER 000185243 EM64L-G09RevD.01 10-Oct-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 374.2830999999997 0 1 AuxInfo=1/0/N:30,28,29,23,15,21,14,26,27,24,12,11,13,9,20,10,19,7,18,8,6,25,22,17,16,5,4,2,3,1/E:(2,3)(8,9)/CRV:1.3,2.3,3.3,4.3,6.3,8.3,9.3,10.3,15.3,17.2,19.3,22.3,23.3,25.3,27.1,28.1/rA:57OO1ON1CCCCCCCCCCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s7;s6s7;s5s8;s6;s7s11;s5;s8;s13s14;s1s2s5;s1;s17;s4s17;s18;s18;s3s20;s21;s22s23;s3;s25;s25;s26;s27;s28s29;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s20;s21;s23;s24;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20234.inp" -scrdir="/scratch/" chk=000185243.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 000185243 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R60 R61 1 1 2 3 3 4 5 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 17 17 17 18 18 20 20 21 21 22 23 23 24 25 25 26 26 27 27 28 28 29 29 30 16 17 16 22 25 19 6 10 13 16 9 11 31 8 9 12 32 10 14 33 34 35 36 37 12 38 39 40 41 15 42 43 15 44 45 46 47 18 19 48 20 21 22 49 23 50 24 24 51 52 26 27 28 53 29 54 30 55 30 56 57 1.3943 1.4576 1.2049 1.3906 1.3998 1.1535 1.5656 1.5438 1.5459 1.5323 1.5435 1.5563 1.1067 1.5567 1.5455 1.5572 1.1045 1.5412 1.5429 1.116 1.1038 1.0992 1.1056 1.1053 1.5529 1.1005 1.102 1.1013 1.0994 1.5402 1.1094 1.1088 1.5409 1.1082 1.1064 1.1143 1.1072 1.5146 1.4693 1.1271 1.3992 1.4001 1.3982 1.0912 1.4015 1.0883 1.4056 1.3936 1.0911 1.0885 1.3987 1.4023 1.398 1.0874 1.3953 1.0881 1.3987 1.09 1.4011 1.0903 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A107 A108 A109 A110 A111 A112 A113 16 22 6 6 6 10 10 13 5 5 5 9 9 11 8 8 8 9 9 12 7 7 7 10 10 14 6 6 6 7 7 34 5 5 5 8 8 36 6 6 6 12 12 38 7 7 7 11 11 40 5 5 5 15 15 42 8 8 8 15 15 44 13 13 13 14 14 46 1 1 2 1 1 1 18 18 19 17 17 20 18 18 22 18 18 23 3 3 20 21 21 24 22 22 23 3 3 26 25 25 28 25 25 29 26 26 30 27 27 30 28 28 29 1 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 17 25 10 13 16 13 16 16 9 11 31 11 31 31 9 12 32 12 32 32 10 14 33 14 33 33 7 34 35 34 35 35 8 36 37 36 37 37 12 38 39 38 39 39 11 40 41 40 41 41 15 42 43 42 43 43 15 44 45 44 45 45 14 46 47 46 47 47 2 5 5 18 19 48 19 48 48 20 21 21 22 49 49 23 50 50 20 24 24 24 51 51 23 52 52 26 27 27 28 53 53 29 54 54 30 55 55 30 56 56 29 57 57 118.0519 119.7738 110.6757 114.4925 106.8566 107.5429 108.5447 108.5842 109.9527 110.8446 109.7947 101.0201 112.6108 112.3601 110.8308 110.6644 109.8681 100.9294 112.3488 111.946 110.669 113.9751 107.5848 107.3354 108.9263 108.2406 100.0126 110.9191 114.6835 111.3012 114.6229 105.4499 106.8282 110.8288 111.645 110.8238 111.7773 105.0156 105.1728 112.6123 110.1573 111.8884 110.9221 106.1756 105.1251 110.4206 112.2977 110.8114 111.8958 106.3757 114.7461 109.3861 108.5582 109.3204 108.7606 105.676 115.16 108.0547 109.6392 108.9053 108.9202 105.7425 116.9221 108.1075 108.5859 108.1718 108.7086 105.7921 120.2354 108.8274 130.935 106.546 106.3641 108.9492 111.6467 112.5566 110.4754 119.81 119.2682 120.9213 117.9836 120.2617 121.7537 119.7219 120.6777 119.5998 123.9931 113.4792 122.4003 120.748 119.6015 119.6498 118.2168 119.8634 121.9189 123.0848 113.8997 122.8123 117.9043 120.9888 121.1006 117.9937 120.0753 121.9301 120.5661 119.488 119.9452 120.4613 119.6269 119.9114 120.2608 119.9616 119.7774 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A114 A115 4 4 19 19 17 17 6 6 -1 -2 179.6824 estimate D2E/DX2|estimate D2E/DX2 179.7449 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 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 17 17 16 16 16 25 25 22 22 10 10 10 13 13 13 16 16 16 6 6 6 13 13 13 16 16 16 6 6 6 10 10 10 16 16 16 6 6 10 10 13 13 5 5 5 11 11 11 31 31 31 5 5 5 9 9 9 31 31 31 9 9 9 12 12 12 32 32 32 8 8 8 12 12 12 32 32 32 8 8 8 9 9 9 32 32 32 7 7 7 14 14 14 33 33 33 7 7 7 10 10 10 33 33 33 6 6 6 38 38 38 39 39 39 5 5 5 42 42 42 43 43 43 8 8 8 44 44 44 45 45 45 1 1 19 19 48 48 17 17 21 21 17 17 20 20 18 18 49 49 18 18 50 50 3 3 20 20 21 21 51 51 3 3 27 27 3 3 26 26 25 25 53 53 25 25 54 54 26 26 55 55 27 27 56 56 1 1 1 1 1 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 16 16 17 17 17 22 22 25 25 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 9 9 9 9 9 9 9 9 9 11 11 11 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 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30 30 2 5 18 19 48 20 24 26 27 9 11 31 9 11 31 9 11 31 8 36 37 8 36 37 8 36 37 15 42 43 15 42 43 15 42 43 1 2 1 2 1 2 7 34 35 7 34 35 7 34 35 12 38 39 12 38 39 12 38 39 10 14 33 10 14 33 10 14 33 6 34 35 6 34 35 6 34 35 11 40 41 11 40 41 11 40 41 5 36 37 5 36 37 5 36 37 15 44 45 15 44 45 15 44 45 7 40 41 7 40 41 7 40 41 14 46 47 14 46 47 14 46 47 13 46 47 13 46 47 13 46 47 20 21 20 21 20 21 22 49 22 49 23 50 23 50 3 24 3 24 24 51 24 51 23 52 23 52 22 52 22 52 28 53 28 53 29 54 29 54 30 55 30 55 30 56 30 56 29 57 29 57 28 57 28 57 1.1755 -178.3489 -135.2279 105.5432 -13.5531 28.2162 -155.8094 41.1305 -143.9224 66.1137 -44.7307 -169.4583 -55.6186 -166.463 68.8095 -175.8815 73.2741 -51.4534 -55.4083 -176.2345 67.0733 70.326 -50.5002 -167.1925 -172.3775 66.7963 -49.896 73.7354 -49.5213 -164.3738 -49.6955 -172.9522 72.1953 -166.9663 69.777 -45.0755 70.3417 -109.1144 -170.2665 10.2774 -53.6376 126.9063 -67.3774 175.08 55.7689 49.7756 -67.7669 172.9219 169.8386 52.2961 -67.0151 86.0128 -36.086 -154.4041 -30.4844 -152.5832 89.0987 -150.7259 87.1752 -31.1429 -65.3106 55.7739 175.7935 45.8086 166.8931 -73.0873 169.9338 -68.9818 51.0378 67.4185 -175.3235 -55.7703 -49.841 67.417 -173.0298 -169.2432 -51.9853 67.5679 -86.7208 153.718 35.1742 30.6607 -88.9005 152.5557 150.3522 30.791 -87.7528 54.83 175.6594 -67.5686 -70.1098 50.7196 167.4916 172.9105 -66.2601 50.5119 -73.2742 164.7461 49.9546 49.6476 -72.3322 172.8764 167.0757 45.096 -69.6955 -0.1407 119.16 -122.2965 122.4261 -118.2732 0.2703 -119.2137 0.087 118.6305 30.6757 -91.604 154.063 153.9676 31.6879 -82.6451 -91.105 146.6153 32.2823 -30.741 91.5054 -154.0654 90.7794 -146.9743 -32.5451 -154.3509 -32.1046 82.3247 -30.5666 149.6661 85.1625 -94.6047 -149.9218 30.311 179.5711 -0.778 -0.6656 178.9853 179.6425 -0.0801 -0.1221 -179.8447 176.4937 0.8674 -3.1517 -178.778 0.7534 -179.5533 -179.521 0.1723 -176.309 3.3548 -0.2619 179.4019 -0.5614 179.7821 179.7455 0.089 174.6601 -4.4388 0.158 -178.9409 -174.838 4.8351 0.1247 179.7978 -0.1592 -179.8659 178.9386 -0.7681 -0.4094 179.828 179.9239 0.1613 -0.1205 -179.9296 179.5849 -0.2242 0.4139 -179.7767 -179.8242 -0.0148 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate 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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-06 342 342 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 27495 NPrTT= 140367 LenC2= 23388 LenP2D= 71353. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 354 RedAO= T EigKep= 7.05D-04 NBF= 354 NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 354 Using GEDIIS/GDIIS optimizer. local minimum Step number 48 out of a maximum of 342 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00159 0.00288 0.00385 0.00449 0.00648 0.00708 0.00950 0.01149 0.01429 0.01516 0.01627 0.01937 0.01968 0.02042 0.02056 0.02079 0.02085 0.02092 0.02096 0.02101 0.02104 0.02111 0.02112 0.02123 0.02130 0.02134 0.02144 0.02181 0.02223 0.02538 0.02714 0.02822 0.03198 0.03437 0.03510 0.03577 0.04163 0.04243 0.04450 0.04541 0.04617 0.04726 0.04753 0.04842 0.04923 0.04955 0.05078 0.05145 0.05277 0.05541 0.05595 0.05991 0.06251 0.06370 0.06591 0.06863 0.07023 0.07090 0.07135 0.07434 0.07449 0.07526 0.07811 0.08041 0.08230 0.08306 0.08722 0.08835 0.08992 0.09103 0.09703 0.09915 0.10237 0.10554 0.12649 0.13330 0.14658 0.15793 0.15896 0.15932 0.15992 0.16000 0.16007 0.16013 0.16039 0.16058 0.16505 0.17292 0.18549 0.20132 0.20715 0.21180 0.21941 0.22122 0.22474 0.23120 0.23432 0.23579 0.23924 0.24046 0.24796 0.24874 0.25112 0.25382 0.25480 0.25704 0.26100 0.26641 0.27485 0.27658 0.27728 0.28186 0.28876 0.29159 0.30172 0.30705 0.30855 0.31653 0.32013 0.32173 0.32393 0.32739 0.32786 0.32892 0.33038 0.33079 0.33089 0.33140 0.33195 0.33271 0.33397 0.33492 0.33602 0.33774 0.33873 0.34573 0.34695 0.34803 0.34859 0.34926 0.34993 0.35037 0.35050 0.35207 0.35879 0.36025 0.38265 0.41187 0.41611 0.42008 0.42398 0.43514 0.45023 0.45292 0.45589 0.45808 0.46072 0.46457 0.46764 0.47003 0.50551 0.59025 0.62495 0.91344 1.30241 RFO step: Lambda=-1.95922936D-07. 1 2 3 0.00219266 0.00000210 0.00000000 0.00000095 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 R60 R61 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 A107 A108 A109 A110 A111 A112 A113 A114 A115 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 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 2.67316 2.86082 2.36589 2.66943 2.68787 2.25284 2.99795 2.92573 2.96762 2.89234 2.92730 2.95965 2.08660 2.95716 2.92977 2.95767 2.09072 2.92460 2.94098 2.09691 2.09475 2.07297 2.09300 2.08214 2.98099 2.08787 2.08864 2.08912 2.08869 2.95670 2.08855 2.09490 2.95518 2.09483 2.09404 2.08560 2.09325 2.87480 2.78221 2.09316 2.67337 2.67732 2.66883 2.06967 2.66957 2.06951 2.67133 2.66527 2.06897 2.06724 2.67238 2.66666 2.66961 2.06847 2.66874 2.06735 2.67312 2.07037 2.67365 2.06994 2.06923 2.01751 2.11722 1.91001 1.99783 1.86660 1.88106 1.91459 1.89298 1.93436 1.94004 1.90274 1.75162 1.96829 1.96385 1.94087 1.93816 1.90999 1.75174 1.96482 1.95458 1.92439 2.01341 1.87020 1.88033 1.89410 1.87808 1.75299 1.90062 2.00857 1.91770 2.00972 1.87083 1.87759 1.91753 1.93539 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0.00000 -0.00003 0.00021 -0.00036 -0.00012 0.00028 0.00032 0.00003 0.00007 -0.00023 -0.00022 0.00001 0.00002 -0.00006 -0.00006 -0.00009 -0.00010 -0.00004 -0.00002 -0.00004 -0.00003 0.00003 0.00010 0.00003 0.00010 0.00001 -0.00006 0.00000 -0.00007 -0.00036 -0.00031 -0.00006 0.00000 0.00036 0.00023 0.00005 -0.00007 -0.00001 0.00003 -0.00006 -0.00002 0.00002 -0.00003 0.00014 0.00009 0.00007 0.00000 0.00003 -0.00004 -0.00008 0.00000 -0.00003 0.00005 2.67318 2.86069 2.36584 2.66951 2.68795 2.25274 2.99782 2.92580 2.96758 2.89240 2.92744 2.95974 2.08658 2.95716 2.92980 2.95763 2.09072 2.92476 2.94107 2.09691 2.09478 2.07295 2.09299 2.08211 2.98096 2.08785 2.08865 2.08911 2.08866 2.95648 2.08854 2.09490 2.95498 2.09484 2.09403 2.08556 2.09326 2.87485 2.78223 2.09319 2.67338 2.67734 2.66886 2.06966 2.66951 2.06948 2.67129 2.66526 2.06897 2.06724 2.67237 2.66662 2.66958 2.06848 2.66874 2.06734 2.67312 2.07034 2.67359 2.06994 2.06923 2.01768 2.11695 1.91005 1.99785 1.86689 1.88106 1.91438 1.89283 1.93452 1.93993 1.90280 1.75146 1.96832 1.96385 1.94105 1.93818 1.90998 1.75164 1.96475 1.95456 1.92429 2.01351 1.87022 1.88018 1.89416 1.87817 1.75298 1.90049 2.00880 1.91760 2.00980 1.87074 1.87755 1.91755 1.93542 1.92429 1.95386 1.85563 1.83160 1.96858 1.90594 1.96145 1.92955 1.86717 1.82967 1.91786 1.95685 1.92876 1.96080 1.87064 2.02034 1.91542 1.85975 1.91369 1.89301 1.85360 2.01399 1.86222 1.92551 1.89759 1.90279 1.85465 2.03532 1.90392 1.87966 1.90865 1.89236 1.83307 2.12714 1.93312 2.22275 1.92164 1.83705 1.86664 1.99472 1.92005 1.91806 2.11003 2.07039 2.10254 2.07922 2.10284 2.10102 2.08665 2.09067 2.10582 2.14967 2.01953 2.11133 2.10408 2.09248 2.08662 2.08239 2.07536 2.12542 2.13919 2.02375 2.11682 2.07445 2.10425 2.10443 2.07991 2.07862 2.12465 2.10570 2.08194 2.09551 2.10170 2.08506 2.09642 2.08772 2.09716 2.09830 3.14633 3.12590 0.00039 -3.12241 -1.71368 2.41175 0.37206 0.58215 -2.63715 0.68370 -2.54582 1.14320 -0.78881 -2.96340 -0.97012 -2.90213 1.20646 -3.06724 1.28393 -0.89067 -0.97649 -3.07155 1.16540 1.20617 -0.88889 -2.93513 -3.01953 1.16860 -0.87764 1.31511 -0.86197 -2.86182 -0.81411 -2.99119 1.29214 -2.88545 1.22066 -0.77919 1.21522 -1.90629 -2.99804 0.16364 -0.94789 2.21379 -1.16040 3.10935 1.00905 0.89063 -1.12281 3.06008 2.98383 0.97039 -1.12991 1.50843 -0.63237 -2.70586 -0.53859 -2.67939 1.53030 -2.63502 1.50736 -0.56613 -1.13546 0.99879 3.08947 0.79944 2.93368 -1.25882 2.96608 -1.18286 0.90782 1.15794 -3.12472 -1.01082 -0.89382 1.10670 -3.06258 -2.97464 -0.97412 1.13978 -1.50951 2.70084 0.62246 0.54437 -1.52846 2.67634 2.63259 0.55976 -1.51863 0.97841 3.06919 -1.15208 -1.23256 0.85822 2.92013 3.02186 -1.17054 0.89137 -1.30092 2.87236 0.86492 0.85674 -1.25316 3.02259 2.89595 0.78605 -1.22139 -0.00385 2.06161 -2.13324 2.14155 -2.07617 0.01216 -2.05674 0.00872 2.09705 0.47180 -1.70029 2.60233 2.64977 0.47768 -1.50288 -1.61640 2.49470 0.51413 -0.49296 1.67672 -2.61683 1.59764 -2.51587 -0.52623 -2.67065 -0.50097 1.48866 -1.45928 1.65952 0.60371 -2.56067 2.77096 -0.39343 3.10704 -0.04944 -0.01134 3.11537 -3.12223 0.00863 -0.00333 3.12753 3.07934 0.01941 -0.04739 -3.10732 0.01032 -3.13347 -3.12045 0.01895 -3.07831 0.05808 -0.01258 3.12381 -0.00247 -3.13871 3.14131 0.00507 3.06158 -0.06892 0.01251 -3.11799 -3.06291 0.07689 -0.00802 3.13178 -0.00724 -3.14091 3.12325 -0.01041 -0.00182 -3.13945 -3.14158 0.00398 -0.00231 -3.14099 3.13129 -0.00739 0.00692 -3.13759 -3.13867 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000231 0.000019 0.009304 0.002193 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.774727e-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 R60 R61 1 1 2 3 3 4 5 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 17 17 17 18 18 20 20 21 21 22 23 23 24 25 25 26 26 27 27 28 28 29 29 30 16 17 16 22 25 19 6 10 13 16 9 11 31 8 9 12 32 10 14 33 34 35 36 37 12 38 39 40 41 15 42 43 15 44 45 46 47 18 19 48 20 21 22 49 23 50 24 24 51 52 26 27 28 53 29 54 30 55 30 56 57 1.4146 1.5139 1.252 1.4126 1.4224 1.1922 1.5864 1.5482 1.5704 1.5306 1.5491 1.5662 1.1042 1.5649 1.5504 1.5651 1.1064 1.5476 1.5563 1.1096 1.1085 1.097 1.1076 1.1018 1.5775 1.1049 1.1053 1.1055 1.1053 1.5646 1.1052 1.1086 1.5638 1.1085 1.1081 1.1037 1.1077 1.5213 1.4723 1.1077 1.4147 1.4168 1.4123 1.0952 1.4127 1.0951 1.4136 1.4104 1.0949 1.0939 1.4142 1.4111 1.4127 1.0946 1.4122 1.094 1.4146 1.0956 1.4148 1.0954 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 A107 A108 A109 A110 A111 A112 A113 16 22 6 6 6 10 10 13 5 5 5 9 9 11 8 8 8 9 9 12 7 7 7 10 10 14 6 6 6 7 7 34 5 5 5 8 8 36 6 6 6 12 12 38 7 7 7 11 11 40 5 5 5 15 15 42 8 8 8 15 15 44 13 13 13 14 14 46 1 1 2 1 1 1 18 18 19 17 17 20 18 18 22 18 18 23 3 3 20 21 21 24 22 22 23 3 3 26 25 25 28 25 25 29 26 26 30 27 27 30 28 28 29 1 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 17 25 10 13 16 13 16 16 9 11 31 11 31 31 9 12 32 12 32 32 10 14 33 14 33 33 7 34 35 34 35 35 8 36 37 36 37 37 12 38 39 38 39 39 11 40 41 40 41 41 15 42 43 42 43 43 15 44 45 44 45 45 14 46 47 46 47 47 2 5 5 18 19 48 19 48 48 20 21 21 22 49 49 23 50 50 20 24 24 24 51 51 23 52 52 26 27 27 28 53 53 29 54 54 30 55 55 30 56 56 29 57 57 115.595 121.3079 109.4355 114.4671 106.9485 107.777 109.6977 108.4597 110.8305 111.1562 109.0188 100.3607 112.7744 112.5204 111.2036 111.0484 109.4343 100.367 112.5761 111.9892 110.2595 115.3601 107.1547 107.7351 108.524 107.606 100.4392 108.8974 115.0827 109.8763 115.1483 107.1909 107.5779 109.8663 110.8895 110.2496 111.9496 106.3229 104.9406 112.7866 109.2051 112.3868 110.5567 106.9792 104.832 109.8888 112.1125 110.5138 112.3442 107.1813 115.7645 109.7493 106.5528 109.6458 108.4587 106.1972 115.3956 106.6979 110.3194 108.7258 109.0244 106.2598 116.6211 109.0856 107.694 109.358 108.4204 105.0285 121.8743 110.7581 127.3572 110.0864 105.2537 106.9495 114.29 110.0162 109.907 120.8918 118.6266 120.4683 119.1296 120.4853 120.3795 119.5556 119.7849 120.6565 123.166 115.7101 120.9717 120.5543 119.8913 119.5543 119.3111 118.9089 121.7793 122.579 115.9426 121.2833 118.8557 120.5683 120.573 119.1738 119.0935 121.7327 120.6508 119.2832 120.0644 120.4156 119.467 120.117 119.6169 120.158 120.2248 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A114 4 19 17 6 -1 180.244 -DE/DX|=|0.0001 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 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 17 17 16 16 16 25 25 22 22 10 10 10 13 13 13 16 16 16 6 6 6 13 13 13 16 16 16 6 6 6 10 10 10 16 16 16 6 6 10 10 13 13 5 5 5 11 11 11 31 31 31 5 5 5 9 9 9 31 31 31 9 9 9 12 12 12 32 32 32 8 8 8 12 12 12 32 32 32 8 8 8 9 9 9 32 32 32 7 7 7 14 14 14 33 33 33 7 7 7 10 10 10 33 33 33 6 6 6 38 38 38 39 39 39 5 5 5 42 42 42 43 43 43 8 8 8 44 44 44 45 45 45 1 1 19 19 48 48 17 17 21 21 17 17 20 20 18 18 49 49 18 18 50 50 3 3 20 20 21 21 51 51 3 3 27 27 3 3 26 26 25 25 53 53 25 25 54 54 26 26 55 55 27 27 56 1 1 1 1 1 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 16 16 17 17 17 22 22 25 25 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 9 9 9 9 9 9 9 9 9 11 11 11 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 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30 2 5 18 19 48 20 24 26 27 9 11 31 9 11 31 9 11 31 8 36 37 8 36 37 8 36 37 15 42 43 15 42 43 15 42 43 1 2 1 2 1 2 7 34 35 7 34 35 7 34 35 12 38 39 12 38 39 12 38 39 10 14 33 10 14 33 10 14 33 6 34 35 6 34 35 6 34 35 11 40 41 11 40 41 11 40 41 5 36 37 5 36 37 5 36 37 15 44 45 15 44 45 15 44 45 7 40 41 7 40 41 7 40 41 14 46 47 14 46 47 14 46 47 13 46 47 13 46 47 13 46 47 20 21 20 21 20 21 22 49 22 49 23 50 23 50 3 24 3 24 24 51 24 51 23 52 23 52 22 52 22 52 28 53 28 53 29 54 29 54 30 55 30 55 30 56 30 56 29 57 29 57 28 57 28 0.0414 -178.8702 -98.3035 138.0745 21.1983 33.344 -151.1083 39.1486 -145.8719 65.5066 -45.1991 -169.7962 -55.5754 -166.2812 69.1218 -175.7305 73.5637 -51.0333 -55.9452 -175.9785 66.7787 69.1091 -50.9242 -168.167 -172.9885 66.9781 -50.2646 75.3785 -49.3668 -163.9427 -46.6134 -171.3587 74.0654 -165.311 69.9437 -44.6322 69.6124 -109.2248 -171.7951 9.3677 -54.3184 126.8444 -66.5027 178.1263 57.7848 51.0208 -64.3502 175.3083 170.9573 55.5863 -64.7552 86.4255 -36.2341 -155.0335 -30.857 -153.5166 87.6841 -150.9769 86.3635 -32.4358 -65.0546 57.2407 177.0175 45.8072 168.1025 -72.1207 169.9475 -67.7571 52.0197 66.3556 -179.0121 -57.8868 -51.1995 63.4328 -175.4418 -170.4282 -55.7958 65.3295 -86.4885 154.7407 35.6584 31.1811 -87.5897 153.3281 150.8359 32.0651 -87.0172 56.0547 175.8447 -66.0138 -70.6277 49.1623 167.3038 173.1361 -67.0738 51.0676 -74.577 164.5301 49.5188 49.0586 -71.8343 173.1544 165.8944 45.0014 -70.0098 -0.2175 118.1308 -122.2132 122.7003 -118.9515 0.7045 -117.8424 0.5058 120.1618 26.9712 -97.4843 149.0381 151.7699 27.3144 -86.1631 -92.6731 142.8714 29.3939 -28.1821 96.1346 -149.8683 91.6042 -144.0791 -30.0819 -152.9533 -28.6365 85.3606 -83.5966 95.0837 34.5918 -146.7279 158.7852 -22.5345 178.0042 -2.8506 -0.6518 178.4934 -178.8776 0.5075 -0.1916 179.1935 176.4361 1.1152 -2.71 -178.031 0.5936 -179.5332 -178.786 1.0872 -176.3761 3.3219 -0.7226 178.9755 -0.1424 -179.8315 179.9839 0.2948 175.4363 -3.931 0.7197 -178.6476 -175.5123 4.392 -0.4624 179.4419 -0.4146 -179.9625 178.9527 -0.5952 -0.1055 -179.8754 -180.0073 0.2229 -0.1367 -179.9652 179.4077 -0.4208 0.4009 -179.7707 -179.8307 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 374.2830999999997 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-0.00472 -0.00054 -0.00167 -0.02078 0.00888 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1.0131 -2.9631 2.9661 4.3133 -167.9899 -172.9332 -186.4848 -8.5601 -4.5703 12.8653 7.8127 2.8695 -10.6822 -8.5601 -4.5703 12.8653 -43.1789 -12.6200 28.2645 -53.3885 23.9039 -0.9610 8.1941 -26.8956 10.4658 -44.2294 -9782.2130 -4898.6351 -1819.0862 -230.4257 269.1977 -189.8121 547.8919 305.7156 497.3680 -2467.7507 -1924.4269 -1287.8316 265.9911 119.1947 -11.0169 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 374.2830999999997 AuxInfo=1/0/N:30,28,29,23,15,21,14,26,27,24,12,11,13,9,20,10,19,7,18,8,6,25,22,17,16,5,4,2,3,1/E:(2,3)(8,9)/CRV:1.3,2.3,3.3,4.3,6.3,8.3,9.3,10.3,15.3,17.2,19.3,22.3,23.3,25.3,27.1,28.1/rA:57OO1ON1CCCCCCCCCCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s7;s6s7;s5s8;s6;s7s11;s5;s8;s13s14;s1s2s5;s1;s17;s4s17;s18;s18;s3s20;s21;s22s23;s3;s25;s25;s26;s27;s28s29;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s20;s21;s23;s24;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2540091 0.0814005 0.0745804 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= 347 347 347 347 347 MxSgAt= 57 MxSgA2= 57. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 27495 NPrTT= 140367 LenC2= 22328 LenP2D= 67350. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 354 RedAO= T EigKep= 7.24D-04 NBF= 354 NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 354 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 333 333 333 333 335 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1285.09579260694 -1285.08883929404 0.006953312894 -1285.45048403875 -0.361644744704 -1285.40759835500 0.042885683748 -1285.62495921100 -0.217360856000 -1285.63685794616 -0.011898735160 -1285.63914939007 -0.002291443915 -1285.63950019070 -0.000350800631 -1285.63958013636 -0.000079945651 -1285.63980936368 -0.000229227321 -1285.63982945040 -0.000020086718 -1285.63982445532 0.000004995073 -1285.63983051697 -0.000006061644 -1285.63983071402 -0.000000197053 -1285.63983072110 -0.000000007082 -1285.63983072155 -0.000000000448 -1285.63983072161 -0.000000000060 -1285.63983072175 -0.000000000142 -1285.63983072 18 1.280373902085e+03 -8.859118896432e+03 3.359884813954e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 398860 IEndB= 398860 NGot= 939524096 MDV= 939267547 LenX= 939267547 LenY= 939141790 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. 3.98573157e-01 -1.16576896e+00 1.16696565e+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 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004122662 -0.017058814 -0.006269900 0.025893383 0.061312837 0.020021793 -0.004415404 -0.002133697 0.000195230 -0.005417801 0.015777079 -0.087374034 -0.000173762 0.015779282 0.006599444 -0.002760286 -0.002556756 -0.006633026 0.003208646 -0.001592554 -0.001177180 0.006813320 0.001603021 0.004117820 -0.001050055 -0.005144856 -0.000535014 0.006381769 0.004355570 -0.003380979 -0.004260053 0.004989201 -0.004316225 0.007387451 -0.001865430 -0.000987811 -0.012415677 -0.002330004 -0.000548443 0.007799532 -0.003964746 0.006616003 -0.004871156 -0.015609017 -0.002913236 -0.009822934 -0.054391090 -0.012875898 -0.001131910 0.007826979 0.004378303 0.003286509 0.009298281 0.001472157 0.005292608 -0.008708079 0.079545379 0.002457567 -0.004503291 -0.004245282 0.000003081 0.006680794 0.000872538 -0.010518335 0.001631364 0.004036152 -0.007623386 0.009231198 0.004479961 -0.000452643 0.000861698 0.000114899 -0.010521078 -0.002152392 -0.005427698 0.000542978 0.003222269 0.003161483 0.000020209 -0.000802469 -0.000061987 0.009214829 -0.000613366 0.005221002 -0.002240418 -0.009908438 -0.006773745 0.005764170 -0.009636606 -0.000778622 0.000849333 0.000419491 0.001869229 0.000910698 -0.000654675 0.000994341 -0.003546524 -0.001007114 -0.001520839 0.002019559 0.003326459 -0.003763609 0.002321180 0.003257722 -0.004084363 -0.001650367 -0.001702775 0.001315769 -0.001538840 -0.001666558 -0.001154881 -0.001203474 0.002912003 0.000857868 -0.001091697 -0.001235154 -0.001840134 0.001021839 -0.001708140 -0.002331227 0.002621187 0.001552179 0.002804582 0.001868519 0.000291286 0.002050265 0.001106848 0.002074966 -0.000264058 0.000736164 0.001539168 0.000013795 0.000470346 -0.001702462 0.000450956 -0.002478482 0.001865114 0.010199468 -0.000483055 -0.000444582 0.000291759 -0.005285589 -0.007959790 -0.006743030 -0.000141446 -0.000336966 0.000238229 0.002176478 0.004547602 0.000075843 -0.001696408 0.001915603 0.001387063 -0.002165565 -0.002336755 0.000748912 0.000849701 0.003098625 0.002722618 -0.003098624 0.001601347 -0.001041889 0.003075953 -0.000285921 0.002200114 -0.000771087 -0.002930968 -0.002033060 0.002854858 -0.004027675 0.000023194 0.087374034 0.012243256 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1285.65950202293 -1285.65947183106 0.000030191874 -1285.65953786041 -0.000066029350 -1285.65953177445 0.000006085955 -1285.65954062708 -0.000008852623 -1285.65955100307 -0.000010375993 -1285.65955382316 -0.000002820091 -1285.65955387011 -0.000000046946 -1285.65955387255 -0.000000002445 -1285.65955387291 -0.000000000358 -1285.65955387313 -0.000000000215 -1285.65955387308 0.000000000042 -1285.65955387 12 1.279054518129e+03 -8.625699230990e+03 3.244167281442e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 398860 IEndB= 398860 NGot= 939524096 MDV= 939267547 LenX= 939267547 LenY= 939141790 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.820709 -18.810538 -18.776108 -14.030269 -10.036012 -10.012481 -9.983011 -9.975399 -9.960922 -9.942583 -9.930556 -9.924864 -9.924746 -9.922051 -9.920363 -9.917623 -9.916574 -9.916447 -9.913588 -9.911663 -9.906695 -9.901461 -9.899708 -9.897928 -9.897304 -9.893390 -9.890517 -9.889582 -9.889381 -9.887720 -1.019505 -0.991725 -0.944311 -0.850180 -0.803768 -0.794775 -0.783395 -0.745027 -0.729703 -0.707344 -0.702305 -0.686688 -0.679694 -0.671766 -0.664236 -0.634703 -0.625440 -0.590492 -0.585225 -0.569710 -0.556802 -0.551082 -0.537434 -0.523468 -0.522323 -0.504692 -0.501245 -0.494315 -0.466151 -0.458800 -0.457552 -0.446889 -0.436151 -0.429609 -0.427573 -0.426524 -0.421344 -0.406596 -0.403943 -0.400414 -0.398651 -0.391859 -0.386116 -0.372711 -0.364607 -0.360964 -0.359911 -0.355622 -0.353864 -0.348389 -0.345338 -0.338788 -0.334620 -0.330224 -0.328803 -0.322121 -0.319686 -0.315908 -0.312165 -0.309911 -0.304699 -0.303077 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1.528729 1.831200 1.542462 1.414331 1.560838 1.456256 1.397561 1.501224 1.489707 1.403839 1.363090 1.280184 1.630098 1.707964 1.654584 1.728709 1.587785 1.821397 1.697207 1.807034 1.773853 1.721244 1.929171 1.561381 1.762207 1.838700 1.903751 1.886677 1.894667 1.907758 1.774644 2.112894 1.721202 1.789482 2.042056 2.356722 2.058935 2.035534 2.221405 2.463029 2.093955 2.627482 2.413070 1.915740 1.960412 1.965587 1.875866 1.764019 1.853142 2.014431 1.907617 1.817629 2.021017 2.259085 2.098296 2.060576 2.218478 1.995725 2.458171 2.036845 2.180864 1.981713 2.077911 2.094539 2.072823 2.332658 2.737236 2.423547 3.055192 2.276727 1.867436 2.053064 2.113117 1.896484 2.008459 1.830004 1.891199 2.232927 2.598139 2.600137 2.001847 1.908477 2.122699 2.170103 2.523464 2.452079 2.504111 2.420959 2.897089 2.424926 2.559684 2.707947 2.784225 2.878462 2.986868 2.777335 2.883959 2.874232 2.823369 2.923752 2.975871 3.000057 2.926082 3.007582 2.943623 2.951370 2.939761 2.959748 3.025008 3.006237 3.024146 3.059482 3.052222 3.027456 3.010570 3.081358 3.068994 2.933025 2.764000 2.992820 2.874140 2.660979 2.747761 2.755100 2.589599 2.830413 2.835979 2.793646 2.848107 2.830037 2.792272 2.710837 2.824469 2.879934 2.969947 2.928246 2.892344 2.903039 3.318686 3.145528 3.098999 3.021017 3.188268 3.019561 2.948244 2.921566 3.107949 2.992184 3.055588 5.071185 5.486493 5.421712 57.407404 57.408229 57.410610 57.415897 57.406270 57.414107 57.407401 57.406139 57.410366 57.415545 57.408963 57.394858 57.394353 57.393036 57.392726 57.403444 57.400552 57.397569 57.389209 57.395738 57.392883 57.377681 57.387706 57.392046 57.381718 57.383383 80.060462 105.847733 105.839810 105.837153 1.279054518129D+03 PT59432.100S 2017-10-11T02:15:57.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 1 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13235 0.85925 0.94320 0.92424 1.02939 1.16046 1.24869 0.20329 0.35555 0.44922 1.13244 0.85920 0.97304 0.83842 1.26486 1.10391 1.04764 0.41352 0.19643 0.35468 1.13223 0.85941 0.93905 0.90344 1.17647 0.98266 1.30991 0.36040 0.16151 0.46693 1.16037 0.82962 0.95104 0.72582 0.82427 0.83033 1.08538 0.20301 0.19728 0.15217 1.17432 0.81376 0.72073 0.58042 0.87163 0.84671 0.88022 -0.05056 -0.08105 -0.06462 1.17435 0.81400 0.72114 0.61771 0.91078 0.85444 0.84389 0.17872 0.02457 0.09350 1.17436 0.81409 0.72312 0.58271 0.87662 0.87484 0.85675 0.12082 0.10142 0.02271 1.17433 0.81407 0.72013 0.59602 0.89313 0.85599 0.86439 0.12763 -0.01202 0.04932 1.17427 0.81407 0.71968 0.66045 0.86585 0.88612 0.91830 0.09952 0.14720 0.20551 1.17424 0.81410 0.71531 0.70411 0.86491 0.90414 0.90692 0.12281 0.15795 0.22893 1.17429 0.81416 0.72190 0.64397 0.84149 0.90423 0.91705 0.06711 0.16794 0.24358 1.17430 0.81418 0.72348 0.63509 0.88050 0.87364 0.90465 0.14862 0.12137 0.21282 1.17426 0.81408 0.71898 0.67656 0.89904 0.86565 0.90315 0.15720 0.09543 0.20698 1.17428 0.81417 0.72124 0.63828 0.86162 0.89838 0.90341 0.10397 0.16016 0.19848 1.17428 0.81417 0.72049 0.63418 0.86599 0.87883 0.91563 0.08185 0.16374 0.20559 1.17461 0.81360 0.80722 0.25751 0.80615 0.92633 0.72257 0.09105 0.07951 0.15978 1.17433 0.81396 0.73725 0.68142 0.85158 0.86731 0.88056 0.00572 0.07439 0.09283 1.17435 0.81393 0.75587 0.38657 0.87097 0.92453 0.81256 -0.12136 -0.23798 0.13699 1.17457 0.81367 0.78207 0.29934 0.80052 0.80582 0.94864 0.22102 0.22665 0.10102 1.17426 0.81392 0.74575 0.55259 0.90886 0.93170 0.82098 0.14889 0.15737 0.23596 1.17432 0.81406 0.74830 0.55928 0.89480 0.93761 0.80827 0.11829 0.20842 0.20105 1.17442 0.81392 0.77597 0.29546 0.93046 0.77340 0.84895 -0.01546 -0.04328 0.10629 1.17439 0.81411 0.75708 0.50949 0.90021 0.92955 0.79029 0.07873 0.01933 0.21183 1.17433 0.81405 0.75069 0.56120 0.91289 0.92084 0.80634 0.19276 0.05656 0.21803 1.17442 0.81397 0.77634 0.30910 0.85246 0.81599 0.88192 0.02540 -0.02830 0.04966 1.17430 0.81407 0.75140 0.50442 0.88380 0.92729 0.84131 0.10693 0.14991 0.21292 1.17433 0.81407 0.75199 0.54207 0.90838 0.89518 0.83600 0.20270 0.06594 0.20568 1.17439 0.81409 0.75715 0.51326 0.89623 0.89263 0.83149 0.15042 -0.02462 0.17081 1.17440 0.81413 0.75780 0.50823 0.87759 0.91125 0.82901 0.02830 0.11227 0.18040 1.17437 0.81416 0.75328 0.52405 0.88451 0.91361 0.82943 0.10415 0.14175 0.13451 0.51671 0.21641 0.52049 0.25227 0.51630 0.26699 0.51599 0.27072 0.52183 0.24370 0.51488 0.27188 0.51521 0.23093 0.51763 0.25550 0.51710 0.24353 0.51835 0.24954 0.51853 0.26920 0.51343 0.23839 0.51521 0.28177 0.51563 0.27961 0.51605 0.27194 0.51783 0.27014 0.51679 0.28173 0.49117 0.22425 0.50932 0.19001 0.51824 0.23367 0.51741 0.24714 0.51306 0.21823 0.51564 0.20694 0.51358 0.21975 0.51859 0.25444 0.51811 0.24705 0.51884 0.24580 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 O O O N C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.305627 -0.184156 -0.292014 0.040693 0.308452 -0.233095 -0.147433 -0.083009 -0.490966 -0.593416 -0.495722 -0.488627 -0.511320 -0.473988 -0.454748 0.161670 -0.179351 0.483581 -0.173306 -0.490287 -0.464401 0.339881 -0.185012 -0.407700 0.329038 -0.366332 -0.396343 -0.175833 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-0.31969 -0.31591 -0.31217 -0.30991 -0.30470 -0.30308 -0.29788 -0.29595 -0.29462 -0.28370 -0.28127 -0.27255 -0.26766 -0.26156 -0.25581 -0.24800 -0.24617 -0.23924 -0.23505 -0.23355 -0.20268 -0.07550 -0.06154 -0.05671 -0.04572 -0.03722 -0.02908 -0.02149 0.05761 0.06165 0.06745 0.06899 0.08281 0.08538 0.09165 0.09427 0.09755 0.09944 0.10329 0.10945 0.11147 0.11381 0.11803 0.12384 0.12632 0.12823 0.12851 0.13078 0.13326 0.13740 0.13844 0.14425 0.14580 0.14673 0.15048 0.15176 0.16002 0.16144 0.16902 0.17035 0.17918 0.18479 0.18970 0.19548 0.19736 0.20142 0.20471 0.20813 0.21190 0.21725 0.21979 0.22233 0.22920 0.23126 0.23704 0.23941 0.24710 0.25126 0.25459 0.25798 0.25815 0.26285 0.26475 0.26980 0.27736 0.27965 0.28307 0.28647 0.28830 0.29504 0.30108 0.30897 0.31187 0.31438 0.31811 0.32165 0.32250 0.32547 0.32709 0.33018 0.33674 0.33967 0.34543 0.34704 0.35601 0.35802 0.35948 0.36350 0.36897 0.37254 0.37916 0.38106 0.38395 0.38902 0.39141 0.39659 0.40521 0.40648 0.41155 0.41374 0.41715 0.42345 0.42827 0.43109 0.43427 0.43876 0.44117 0.44704 0.45274 0.46020 0.46473 0.46772 0.46959 0.47445 0.48082 0.48456 0.49037 0.49799 0.50468 0.50749 0.51040 0.52069 0.52280 0.52934 0.54501 0.54768 0.55486 0.56884 0.57268 0.57693 0.58078 0.59682 0.60290 0.60802 0.61446 0.61466 0.62314 0.63012 0.63605 0.64401 0.65387 0.66383 0.67300 0.68017 0.70127 0.70917 0.71881 0.73286 0.74640 0.75479 0.77176 0.77739 0.78090 0.80690 0.83090 0.83204 0.85021 0.85683 0.88367 0.88878 0.89463 0.90099 0.90989 0.91289 0.91703 0.93570 0.94167 0.94790 0.95129 0.96463 0.97273 0.98002 0.99444 1.00123 1.00534 1.01542 1.03124 1.03370 1.04224 1.05245 1.05446 1.08401 1.08612 1.09323 1.09716 1.11797 1.12452 1.13933 1.14969 1.15469 1.16734 1.18253 1.18582 1.19691 1.20368 1.22550 1.23202 1.24169 1.24987 1.26096 1.26817 1.28963 1.29731 1.31604 1.32009 1.33190 1.34817 1.37861 1.43587 1.44062 1.46841 1.47803 1.48942 1.53174 1.53396 1.72769 1.80463 1.81574 22.27390 22.30195 22.40926 22.49850 22.51089 22.51657 22.52782 22.54875 22.56190 22.56952 22.60288 22.61977 22.62265 22.64187 22.64345 22.64919 22.65977 22.66135 22.68650 22.69063 22.70000 22.70516 22.71219 22.73407 22.75921 22.76621 31.47370 41.51303 41.56987 41.57517 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 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5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 1 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13248 0.85913 0.95408 0.92715 0.99313 1.17896 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0.91051 0.90000 0.81999 0.14243 0.07567 0.24443 1.17436 0.81411 0.75155 0.54920 0.92173 0.90226 0.80046 0.18235 0.08792 0.19870 1.17443 0.81415 0.75660 0.52420 0.92583 0.88818 0.78586 0.11309 0.03956 0.18326 1.17443 0.81417 0.75784 0.51675 0.92086 0.88993 0.78949 0.07299 0.03671 0.21917 1.17441 0.81420 0.75418 0.53120 0.89478 0.91296 0.79954 -0.00626 0.16283 0.21005 0.51763 0.21981 0.51944 0.26012 0.51855 0.26914 0.51420 0.27997 0.52127 0.23923 0.51416 0.27686 0.51624 0.23037 0.51551 0.25796 0.51591 0.25222 0.51649 0.25679 0.51599 0.27305 0.51364 0.24844 0.51530 0.27645 0.51547 0.28473 0.51497 0.27493 0.52016 0.26438 0.51564 0.27356 0.49866 0.22029 0.50903 0.20435 0.51243 0.22198 0.51489 0.25015 0.51080 0.22548 0.51268 0.22485 0.51131 0.23046 0.51545 0.25590 0.51537 0.25321 0.51528 0.25333 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 O O O N C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.272945 -0.229541 -0.311277 0.007644 0.285993 -0.223249 -0.143054 -0.079360 -0.482377 -0.575622 -0.493897 -0.485679 -0.510098 -0.461252 -0.453818 0.186503 -0.182762 0.545628 -0.198522 -0.528416 -0.444367 0.347206 -0.197011 -0.391870 0.348698 -0.354016 -0.382632 -0.205153 -0.192341 -0.247881 0.262554 0.220443 0.212307 0.205829 0.239494 0.208982 0.253385 0.226524 0.231864 0.226715 0.210955 0.237924 0.208251 0.199798 0.210102 0.215454 0.210802 0.281052 0.286616 0.265589 0.234954 0.263723 0.262471 0.258234 0.228645 0.231418 0.231382 0.00000 8.11413679e-01 -6.35080238e-01 1.11721826e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0624 -1.6142 2.8397 3.8630 -166.6915 -168.3957 -185.8033 -0.5077 -5.0420 6.2716 6.9387 5.2345 -12.1732 -0.5077 -5.0420 6.2716 26.4852 47.7957 65.3020 -38.7171 3.5813 -15.1119 35.1826 49.4580 -21.4087 -39.8918 -13463.0004 -4230.4121 -2327.6865 -1231.9678 413.4686 -1358.4857 213.6335 108.7290 140.5830 -2934.5587 -2680.2693 -1110.5771 216.3465 202.4058 -548.4226 0 -1285.6595539 4.16E-9 3.473E-5 5.1587526,3.8916987,-9.0504514,-0.3774985,-3.7485935,4.6627614 C01 [X(C26H27N1O3)] 0.8114137 -0.6350802 1.1172183 @ -0.000011322 0.000059847 -0.000024212 0.000000503 -0.000056471 -0.000019815 -0.000047836 -0.000015398 0.000051766 0.000043216 0.000085980 0.000216350 -0.000013263 -0.000031510 -0.000024107 -0.000051727 -0.000022611 -0.000015202 -0.000023308 0.000001779 0.000006169 0.000084032 0.000013165 -0.000014419 0.000028339 -0.000046850 0.000031738 -0.000029815 0.000042684 -0.000002396 0.000031103 0.000010614 0.000020854 -0.000015165 0.000028864 0.000033387 0.000043477 0.000013138 -0.000005739 -0.000077561 -0.000067618 0.000005963 0.000032484 0.000054847 -0.000030754 0.000001576 0.000031182 0.000044735 -0.000005176 -0.000047286 0.000041774 0.000000078 -0.000016248 0.000016113 -0.000025370 -0.000070905 -0.000225908 -0.000014544 0.000009109 0.000021265 -0.000030647 -0.000014498 0.000025081 0.000030921 0.000045546 0.000001236 0.000035874 0.000010982 -0.000037042 0.000001531 -0.000011139 -0.000035412 -0.000018361 -0.000010708 -0.000068739 -0.000010529 -0.000018778 -0.000013452 0.000008259 -0.000025930 -0.000023212 0.000011435 0.000014052 0.000007609 0.000054368 0.000039818 0.000022769 -0.000042159 0.000008899 -0.000005849 0.000014019 0.000009781 0.000007720 -0.000005647 -0.000008676 0.000010108 0.000008935 -0.000004101 -0.000005637 0.000004163 0.000004731 -0.000006114 0.000008080 0.000002607 -0.000016692 -0.000001955 0.000003294 0.000007256 0.000000971 -0.000026388 0.000014253 0.000012259 -0.000004116 0.000008186 0.000001093 -0.000004439 -0.000002823 -0.000013196 -0.000007059 0.000005808 0.000009187 -0.000000916 -0.000012530 -0.000000940 0.000003447 -0.000003893 -0.000007388 0.000000815 0.000023256 -0.000015133 0.000003115 0.000003088 -0.000013431 -0.000009465 0.000003092 0.000002937 0.000010208 -0.000003076 -0.000004823 -0.000026521 -0.000000181 0.000012810 0.000023784 -0.000007294 0.000012854 0.000003738 -0.000000418 -0.000011953 -0.000010843 0.000013772 0.000003967 -0.000003316 0.000002523 0.000006939 -0.000002848 0.000000638 0.000005894 0.000007027 -0.000002625 0.000006789 -0.000002051 -0.000004576 -0.000008110 0.000009346 -0.000008680 -0.000006235 0.000003305 -0.000012075 -0.000012502 0.000010984 -0.000013639 374.2830999999997 AuxInfo=1/0/N:30,28,29,23,15,21,14,26,27,24,12,11,13,9,20,10,19,7,18,8,6,25,22,17,16,5,4,2,3,1/E:(2,3)(8,9)/CRV:1.3,2.3,3.3,4.3,6.3,8.3,9.3,10.3,15.3,17.2,19.3,22.3,23.3,25.3,27.1,28.1/rA:57OO1ON1CCCCCCCCCCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s7;s6s7;s5s8;s6;s7s11;s5;s8;s13s14;s1s2s5;s1;s17;s4s17;s18;s18;s3s20;s21;s22s23;s3;s25;s25;s26;s27;s28s29;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s20;s21;s23;s24;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000185243 EM64L-G09RevD.01 11-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 165 C1[X(C26H27NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 374.2830999999997 0 1 AuxInfo=1/0/N:30,28,29,23,15,21,14,26,27,24,12,11,13,9,20,10,19,7,18,8,6,25,22,17,16,5,4,2,3,1/E:(2,3)(8,9)/CRV:1.3,2.3,3.3,4.3,6.3,8.3,9.3,10.3,15.3,17.2,19.3,22.3,23.3,25.3,27.1,28.1/rA:57OO1ON1CCCCCCCCCCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s7;s6s7;s5s8;s6;s7s11;s5;s8;s13s14;s1s2s5;s1;s17;s4s17;s18;s18;s3s20;s21;s22s23;s3;s25;s25;s26;s27;s28s29;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s20;s21;s23;s24;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23183.inp" -scrdir="/scratch/" chk=000185243-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 000185243 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000620 0.000133 0.057611 0.022821 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.684136e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2816.8179068257 354 828 354 107 107 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 C26H27NO3 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 0 374.2830999999997 AuxInfo=1/0/N:30,28,29,23,15,21,14,26,27,24,12,11,13,9,20,10,19,7,18,8,6,25,22,17,16,5,4,2,3,1/E:(2,3)(8,9)/CRV:1.3,2.3,3.3,4.3,6.3,8.3,9.3,10.3,15.3,17.2,19.3,22.3,23.3,25.3,27.1,28.1/rA:57OO1ON1CCCCCCCCCCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s7;s6s7;s5s8;s6;s7s11;s5;s8;s13s14;s1s2s5;s1;s17;s4s17;s18;s18;s3s20;s21;s22s23;s3;s25;s25;s26;s27;s28s29;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s20;s21;s23;s24;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2540091 0.0814005 0.0745804 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 27495 NPrTT= 140367 LenC2= 22328 LenP2D= 67350. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 354 RedAO= T EigKep= 7.24D-04 NBF= 354 NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 354 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 333 333 333 333 333 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1285.13615097120 -1285.07158616773 0.064564803462 -1285.42746758792 -0.355881420182 -1285.36489518665 0.062572401268 -1285.62325181333 -0.258356626679 -1285.65278283997 -0.029531026647 -1285.65774814266 -0.004965302686 -1285.65873455825 -0.000986415594 -1285.65894579203 -0.000211233775 -1285.65895064124 -0.000004849209 -1285.65948989140 -0.000539250165 -1285.65950620889 -0.000016317487 -1285.65950224173 0.000003967164 -1285.65950676616 -0.000004524435 -1285.65950696291 -0.000000196744 -1285.65950696700 -0.000000004094 -1285.65950696765 -0.000000000649 -1285.65950696784 -0.000000000192 -1285.65950696800 -0.000000000159 -1285.65950697 19 1.279054894156e+03 -8.625699793512e+03 3.244167485562e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 399448 IEndB= 399448 NGot= 939524096 MDV= 939266959 LenX= 939266959 LenY= 939141202 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= 939523168 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= 680000000 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= 2.64D-14 1.00D-09 XBig12= 4.63D+02 7.50D+00. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 2.64D-14 1.00D-09 XBig12= 1.62D+02 3.53D+00. 171 vectors produced by pass 2 Test12= 2.64D-14 1.00D-09 XBig12= 8.61D-01 8.05D-02. 171 vectors produced by pass 3 Test12= 2.64D-14 1.00D-09 XBig12= 4.86D-04 1.70D-03. 108 vectors produced by pass 4 Test12= 2.64D-14 1.00D-09 XBig12= 6.25D-08 4.08D-05. 8 vectors produced by pass 5 Test12= 2.64D-14 1.00D-09 XBig12= 6.98D-12 3.06D-07. 3 vectors produced by pass 6 Test12= 2.64D-14 1.00D-09 XBig12= 3.07D-15 3.60D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 803 with 174 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 283.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 328.825 -18.009 277.644 -10.495 27.541 242.877 532.050 -47.837 519.270 -34.131 94.611 455.437 (Enter /mnt/data/applications/G09/g09/l716.exe) PT14117.900S 2017-10-11T03:15:05.000+02:00 -18.82072 -18.81054 -18.77611 -14.03027 -10.03603 -10.01248 -9.98300 -9.97539 -9.96093 -9.94257 -9.93055 -9.92485 -9.92473 -9.92203 -9.92035 -9.91760 -9.91656 -9.91644 -9.91358 -9.91165 -9.90670 -9.90145 -9.89972 -9.89795 -9.89730 -9.89339 -9.89052 -9.88959 -9.88939 -9.88773 -1.01951 -0.99172 -0.94431 -0.85018 -0.80375 -0.79478 -0.78338 -0.74502 -0.72970 -0.70734 -0.70230 -0.68668 -0.67969 -0.67177 -0.66423 -0.63471 -0.62544 -0.59049 -0.58523 -0.56971 -0.55679 -0.55109 -0.53743 -0.52347 -0.52233 -0.50468 -0.50125 -0.49432 -0.46614 -0.45880 -0.45755 -0.44688 -0.43616 -0.42961 -0.42757 -0.42652 -0.42134 -0.40660 -0.40394 -0.40041 -0.39865 -0.39187 -0.38611 -0.37271 -0.36460 -0.36097 -0.35990 -0.35563 -0.35387 -0.34839 -0.34534 -0.33879 -0.33462 -0.33023 -0.32880 -0.32211 -0.31969 -0.31591 -0.31217 -0.30991 -0.30470 -0.30307 -0.29788 -0.29594 -0.29462 -0.28371 -0.28127 -0.27256 -0.26767 -0.26156 -0.25581 -0.24801 -0.24617 -0.23924 -0.23504 -0.23355 -0.20267 -0.07550 -0.06154 -0.05670 -0.04572 -0.03721 -0.02909 -0.02149 0.05763 0.06163 0.06743 0.06899 0.08282 0.08539 0.09165 0.09428 0.09754 0.09944 0.10329 0.10945 0.11146 0.11382 0.11801 0.12384 0.12633 0.12823 0.12851 0.13078 0.13328 0.13739 0.13843 0.14426 0.14580 0.14673 0.15048 0.15175 0.16000 0.16143 0.16901 0.17034 0.17917 0.18478 0.18970 0.19548 0.19736 0.20141 0.20469 0.20812 0.21192 0.21722 0.21979 0.22234 0.22920 0.23125 0.23704 0.23941 0.24712 0.25129 0.25459 0.25798 0.25816 0.26283 0.26475 0.26981 0.27736 0.27970 0.28309 0.28647 0.28830 0.29503 0.30108 0.30897 0.31188 0.31436 0.31813 0.32166 0.32249 0.32547 0.32709 0.33017 0.33673 0.33966 0.34544 0.34706 0.35598 0.35805 0.35948 0.36354 0.36896 0.37251 0.37919 0.38108 0.38398 0.38903 0.39144 0.39659 0.40529 0.40647 0.41155 0.41378 0.41718 0.42344 0.42828 0.43114 0.43426 0.43876 0.44116 0.44704 0.45272 0.46020 0.46475 0.46772 0.46957 0.47447 0.48082 0.48456 0.49037 0.49800 0.50467 0.50752 0.51038 0.52070 0.52278 0.52934 0.54501 0.54770 0.55485 0.56882 0.57268 0.57694 0.58076 0.59682 0.60291 0.60803 0.61447 0.61469 0.62312 0.63012 0.63603 0.64399 0.65385 0.66382 0.67297 0.68014 0.70128 0.70917 0.71883 0.73282 0.74641 0.75479 0.77176 0.77740 0.78090 0.80690 0.83085 0.83202 0.85015 0.85683 0.88368 0.88879 0.89463 0.90098 0.90990 0.91286 0.91703 0.93571 0.94166 0.94789 0.95130 0.96462 0.97274 0.98003 0.99447 1.00123 1.00533 1.01543 1.03124 1.03371 1.04224 1.05242 1.05445 1.08402 1.08616 1.09325 1.09722 1.11797 1.12451 1.13934 1.14970 1.15468 1.16736 1.18251 1.18582 1.19692 1.20366 1.22549 1.23201 1.24170 1.24985 1.26095 1.26816 1.28964 1.29731 1.31600 1.32007 1.33189 1.34816 1.37858 1.43586 1.44062 1.46841 1.47803 1.48940 1.53173 1.53396 1.72764 1.80464 1.81573 22.27392 22.30196 22.40925 22.49849 22.51090 22.51656 22.52782 22.54877 22.56190 22.56951 22.60288 22.61978 22.62266 22.64187 22.64344 22.64918 22.65977 22.66136 22.68650 22.69064 22.70000 22.70515 22.71218 22.73407 22.75922 22.76623 31.47369 41.51303 41.56987 41.57517 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 O O O N C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.272814 -0.229321 -0.311261 0.007672 0.285844 -0.223061 -0.143280 -0.079339 -0.481974 -0.575349 -0.493938 -0.485906 -0.510289 -0.461593 -0.453376 0.185974 -0.182909 0.546026 -0.198530 -0.528514 -0.444522 0.347192 -0.197002 -0.391854 0.348738 -0.353870 -0.382730 -0.205158 -0.192324 -0.247911 0.262478 0.220493 0.212320 0.205783 0.239345 0.209004 0.253372 0.226590 0.231849 0.226785 0.211019 0.237904 0.208261 0.199841 0.210137 0.215357 0.210749 0.281112 0.286609 0.265613 0.234935 0.263712 0.262416 0.258276 0.228629 0.231399 0.231389 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O N C C C C C C C C C C C C C C C C C C C C C C C C C C -0.272814 -0.229321 -0.311261 0.007672 0.285844 0.039417 0.077214 0.132981 -0.036846 -0.112973 -0.035499 -0.048102 -0.064123 -0.051614 -0.027270 0.185974 0.098203 0.546026 -0.198530 -0.241905 -0.178909 0.347192 0.037933 -0.128141 0.348738 -0.091455 -0.124454 0.023471 0.039075 -0.016521 0.00000 5.49844405e-01 7.98363306e-01 -1.17074315e+00 3.28825302e+02 -1.80092900e+01 2.77644139e+02 -1.04949097e+01 2.75408495e+01 2.42877340e+02 -4.7606 -1.7519 -0.0007 0.0006 0.0008 5.9085 8.6886 14.2652 22.8311 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 6.7937 11.6905 22.1640 24.9350 40.1338 52.4011 57.9251 77.1187 88.6231 112.9831 142.0913 158.1080 181.4878 195.4359 204.5599 218.4692 235.9184 248.1980 271.4165 287.9760 300.4244 318.5062 332.2499 349.6954 379.8252 382.8644 399.6526 406.3766 409.1113 423.5891 439.2717 454.4372 469.2394 479.7537 533.8519 551.8000 562.2356 584.2888 610.9416 620.3887 634.1060 642.9511 651.7838 688.8378 691.2130 698.5347 712.1091 725.1823 741.8752 751.6843 763.9565 774.8069 799.3656 804.7593 819.7074 833.6195 835.6775 843.3765 853.2177 873.4689 881.3255 901.3490 903.0622 913.9252 915.8165 917.0282 922.1529 955.6746 959.1330 968.3740 974.2428 980.7694 984.1636 986.5520 987.2582 988.6231 988.7536 994.9544 1005.1638 1019.4465 1044.9769 1053.5327 1072.5121 1077.3374 1087.2991 1088.6434 1098.1933 1125.7278 1135.1566 1141.8131 1149.6498 1154.9752 1167.8212 1172.4934 1177.7063 1181.3044 1195.2829 1196.8960 1199.4664 1224.7459 1235.3493 1236.0792 1241.4027 1276.0796 1278.0717 1281.5558 1283.7661 1289.7877 1300.5688 1307.6382 1307.7128 1310.3014 1321.5407 1328.3170 1329.6599 1340.4206 1344.1813 1356.2357 1360.5657 1381.6909 1392.0899 1440.3399 1445.8612 1460.8552 1465.2262 1470.0197 1470.2553 1475.0818 1478.9162 1482.3382 1500.6559 1514.6208 1594.4684 1595.4183 1606.1457 1613.4569 1618.1390 2203.7268 2962.1169 2973.3615 2978.4496 2989.5025 2994.7319 2996.7262 3000.8243 3007.1366 3016.0928 3016.3499 3020.1549 3037.9255 3042.5258 3048.3357 3058.3881 3070.3997 3077.9484 3126.9371 3132.3394 3141.5298 3141.6544 3150.0458 3156.1853 3158.5919 3165.5084 3175.6094 3175.9704 3.8677 6.0577 5.1422 5.0045 4.7013 8.3679 5.5560 6.0275 7.6788 5.1420 3.9351 3.7075 4.7774 2.4368 2.4549 4.5182 5.2709 5.5444 3.5318 2.2259 5.3340 4.8293 5.2510 4.3696 4.4970 4.1688 3.3264 3.0270 2.9132 4.5553 5.0218 3.5867 1.8901 3.3207 3.2855 7.0559 7.7430 6.0387 6.3656 6.3451 4.6120 6.1814 2.0146 5.0552 2.5475 2.6234 4.4670 3.9473 3.6004 2.6471 1.7308 1.8293 1.4460 1.6578 4.2646 1.3386 3.5721 3.8992 2.6400 2.0955 2.7820 1.4664 2.4611 1.5154 2.2620 1.6059 2.1876 4.2112 2.2964 1.3676 1.7526 1.8757 1.7249 4.1820 2.6339 1.5077 2.1150 4.1925 3.5621 2.0853 1.5919 2.0945 1.8019 1.5024 1.5779 1.6028 1.6716 2.0532 1.8641 1.8746 1.7404 1.1846 1.1925 1.1443 1.1326 1.3568 2.2243 1.5000 1.4550 1.6432 2.3514 1.3998 1.4460 1.3935 1.3529 1.5941 1.3694 1.3290 1.6437 1.3609 1.3479 1.6337 1.4067 1.3801 1.4765 1.3377 1.4661 1.4021 1.4822 7.9867 7.7322 2.3736 2.5302 1.0764 1.0822 1.2948 1.7139 1.0767 2.5382 1.0952 1.0803 1.0860 6.4177 6.4499 6.4901 6.6423 11.4387 12.5919 1.0694 1.0669 1.0716 1.0722 1.0618 1.0657 1.0687 1.0661 1.0991 1.0824 1.0824 1.0978 1.0899 1.1018 1.0999 1.1030 1.0960 1.0896 1.0850 1.0883 1.0880 1.0923 1.0931 1.0935 1.0967 1.0988 1.1001 0.0001 0.0005 0.0015 0.0018 0.0045 0.0135 0.0110 0.0211 0.0355 0.0387 0.0468 0.0546 0.0927 0.0548 0.0605 0.1271 0.1728 0.2012 0.1533 0.1088 0.2836 0.2886 0.3415 0.3148 0.3822 0.3600 0.3130 0.2945 0.2873 0.4816 0.5709 0.4364 0.2452 0.4503 0.5517 1.2658 1.4421 1.2147 1.3999 1.4388 1.0926 1.5055 0.5042 1.4133 0.7171 0.7542 1.3346 1.2231 1.1675 0.8812 0.5952 0.6470 0.5444 0.6326 1.6883 0.5481 1.4698 1.6341 1.1323 0.9420 1.2731 0.7019 1.1825 0.7457 1.1178 0.7957 1.0960 2.2661 1.2447 0.7556 0.9801 1.0630 0.9844 2.3981 1.5126 0.8682 1.2182 2.4453 2.1205 1.2769 1.0242 1.3697 1.2212 1.0274 1.0990 1.1192 1.1878 1.5330 1.4153 1.4399 1.3553 0.9310 0.9582 0.9268 0.9256 1.1156 1.8724 1.2661 1.2334 1.4523 2.1142 1.2601 1.3130 1.3370 1.3021 1.5426 1.3297 1.3026 1.6381 1.3710 1.3581 1.6526 1.4475 1.4347 1.5380 1.4161 1.5608 1.5195 1.6166 8.9834 8.8285 2.9012 3.1164 1.3534 1.3689 1.6485 2.1828 1.3804 3.2709 1.4178 1.4334 1.4679 9.6131 9.6729 9.8644 10.1879 17.6466 36.0293 5.5281 5.5574 5.6012 5.6457 5.6106 5.6386 5.6700 5.6803 5.8911 5.8022 5.8169 5.9691 5.9443 6.0322 6.0618 6.1266 6.1176 6.2771 6.2722 6.3284 6.3269 6.3861 6.4157 6.4276 6.4748 6.5285 6.5378 0.0883 0.0962 0.0428 0.7146 0.9400 1.2859 1.5570 1.4882 1.5978 0.3558 0.8308 2.3645 0.2959 0.7162 1.0245 1.8609 3.5060 8.5765 0.6634 1.1903 0.1784 1.2637 6.9360 1.5861 1.5881 3.1083 0.7174 0.3533 0.4729 3.4882 2.0691 6.3316 0.8547 24.1732 1.0015 5.8190 0.4672 1.7662 4.3980 7.0548 2.5489 9.5408 0.7628 6.7732 40.2285 21.2815 0.5592 1.9771 2.1188 5.1651 94.0821 1.6562 5.5085 75.5993 24.5061 6.3982 26.5303 37.6574 42.2712 2.0614 1.1780 7.8594 3.4994 17.9824 24.4844 0.6467 9.9622 25.4594 25.5529 0.3965 0.0507 27.2362 4.3174 16.0879 9.9964 0.6004 2.0167 130.0425 94.0009 12.3303 1.1366 32.5127 11.2556 11.5723 0.9746 5.4972 6.3685 23.0042 82.6320 6.2682 52.8463 3.0001 41.9953 35.9255 1.5915 1.5076 112.8116 7.4113 6.5866 35.4413 195.3362 13.3535 0.3332 7.7724 13.0201 62.4825 5.6517 1.4953 2.9321 1.2445 0.4166 1.0172 0.8591 0.0927 13.8290 0.1731 1.4849 0.1698 1.9359 7.4951 7.5381 18.9815 52.5563 2.4323 10.9605 54.9226 98.8508 2.6317 24.2192 28.5371 28.9752 3.6072 5.7752 154.7729 36.1364 15.1961 114.1390 1.8794 9.5387 13.3004 82.1737 33.7173 18.6008 42.0754 53.5420 57.9693 16.1748 25.4068 109.2065 24.7278 11.3525 3.0922 42.5523 80.2973 17.4401 24.2574 1.6453 6.2560 8.5000 4.4082 23.5335 6.0666 14.8670 10.5791 5.4790 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.01 -0.02 -0.03 0.02 -0.03 0.02 0.01 0.04 -0.02 0.00 -0.02 -0.03 0.01 -0.03 -0.02 -0.07 0.06 -0.02 -0.04 0.06 0.03 0.04 -0.04 0.04 -0.09 0.07 -0.06 0.07 -0.06 0.07 -0.07 0.12 0.09 -0.05 0.12 0.12 0.03 -0.10 -0.13 0.06 -0.11 -0.06 0.03 -0.12 -0.15 0.02 -0.03 0.00 0.00 -0.01 -0.03 0.00 0.00 -0.03 0.00 -0.02 -0.03 0.00 0.01 -0.02 -0.01 0.02 -0.05 0.00 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