Gaussian 09 GINC-KIMIK2020 CBGUSER 000130169 EM64L-G09RevD.01 4-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 300.3015999999998 1 1 AuxInfo=1/0/N:17,18,23,15,21,22,13,14,19,20,7,8,11,12,9,10,6,16,5,4,3,2,1/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:3.3,5.3,6.3,9.3,10.3,18.3,21.4/rA:56SiON4NCCCCCCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1;s1s4;s5;s5;s3;s3;s4s9;s4s10;s7;s8;s13s14;s1;s3;s3;s16;s16;s19;s20;s21s22;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s17;s18;s18;s18;s2;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20448.inp" -scrdir="/scratch/" chk=000130169.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000130169 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 28 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18 19 19 20 20 21 21 22 22 23 2 5 6 16 51 9 10 17 18 6 11 12 7 8 24 25 26 13 27 28 14 29 30 11 31 32 12 33 34 35 36 37 38 15 39 40 15 41 42 43 44 19 20 45 46 47 48 49 50 21 52 22 53 23 54 23 55 56 1.6705 1.907 1.8793 1.8973 0.9722 1.5304 1.5303 1.528 1.5324 1.4625 1.4663 1.4663 1.5426 1.5427 1.0986 1.0965 1.0961 1.5277 1.0983 1.097 1.5275 1.0968 1.0982 1.5268 1.0962 1.0979 1.5267 1.0973 1.0958 1.0803 1.0966 1.0969 1.0972 1.5246 1.0958 1.097 1.5245 1.097 1.0959 1.0957 1.0969 1.3784 1.3783 1.0913 1.0941 1.0941 1.0941 1.0941 1.0941 1.3948 1.0865 1.3949 1.0859 1.3948 1.0861 1.395 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 2 2 2 5 5 6 1 9 9 9 10 10 17 6 6 11 1 1 1 7 7 8 1 1 1 4 4 25 5 5 5 13 13 27 5 5 5 14 14 29 3 3 3 11 11 31 3 3 3 12 12 33 4 4 4 9 9 35 4 4 4 10 10 37 7 7 7 15 15 39 8 8 8 15 15 41 13 13 13 14 14 43 1 1 19 3 3 3 45 45 46 3 3 3 48 48 49 16 16 21 16 16 22 19 19 23 20 20 23 21 21 22 1 1 1 1 1 1 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 5 6 16 6 16 16 51 10 17 18 17 18 18 11 12 12 7 8 24 8 24 24 4 25 26 25 26 26 13 27 28 27 28 28 14 29 30 29 30 30 11 31 32 31 32 32 12 33 34 33 34 34 9 35 36 35 36 36 10 37 38 37 38 38 15 39 40 39 40 40 15 41 42 41 42 42 14 43 44 43 44 44 19 20 20 45 46 47 46 47 47 48 49 50 49 50 50 21 52 52 22 53 53 23 54 54 23 55 55 22 56 56 110.8176 111.3952 107.0114 109.1216 108.8663 109.5743 117.8245 109.6737 111.3869 108.4466 111.3898 108.452 107.3772 110.6196 110.6128 110.9546 112.8308 112.8336 105.5167 110.323 107.5755 107.3597 108.8143 110.2516 108.3036 111.3951 110.3672 107.6597 111.8677 110.1356 110.6675 108.9734 108.4925 106.5379 111.8623 110.5803 110.168 108.4696 109.0109 106.5868 111.4962 107.6012 107.0869 111.4152 110.4638 108.6121 111.5008 107.2278 107.7341 110.2873 111.2762 108.6682 111.2969 114.266 112.3537 98.212 111.1356 108.7555 111.2978 111.2281 109.3875 110.6243 107.5422 106.5723 111.6991 109.5945 109.3941 109.6142 109.5001 106.9194 111.7044 109.4069 109.5963 109.4899 109.6155 106.9078 111.4626 109.6793 109.468 109.6838 109.4725 106.9677 118.7752 118.7954 122.4294 109.7021 108.3112 108.3299 110.0062 110.0904 110.3604 108.3756 108.6399 108.3565 110.3653 110.6614 110.371 118.7899 122.4264 118.7837 118.777 122.9104 118.3125 120.0007 120.0122 119.9871 120.0046 120.0197 119.9757 119.9983 120.0057 119.996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 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 5 6 16 2 2 2 6 6 6 16 16 16 2 2 2 5 5 5 16 16 16 2 2 5 5 6 6 10 10 10 17 17 17 18 18 18 9 9 9 17 17 17 18 18 18 9 9 9 10 10 10 18 18 18 9 9 9 10 10 10 17 17 17 11 11 11 12 12 12 6 6 6 12 12 12 6 6 6 11 11 11 1 1 1 8 8 8 24 24 24 1 1 1 7 7 7 24 24 24 5 5 5 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 3 3 3 31 31 31 32 32 32 3 3 3 33 33 33 34 34 34 7 7 7 39 39 39 40 40 40 8 8 8 41 41 41 42 42 42 1 1 20 20 1 1 19 19 16 16 52 52 16 16 53 53 19 19 54 54 20 20 55 55 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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 2 2 2 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 16 16 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 6 6 6 6 6 6 11 11 11 11 11 11 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 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 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 51 51 51 7 8 24 7 8 24 7 8 24 4 25 26 4 25 26 4 25 26 19 20 19 20 19 20 11 31 32 11 31 32 11 31 32 12 33 34 12 33 34 12 33 34 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 50 1 25 26 1 25 26 9 35 36 9 35 36 10 37 38 10 37 38 13 27 28 13 27 28 13 27 28 14 29 30 14 29 30 14 29 30 15 39 40 15 39 40 15 39 40 15 41 42 15 41 42 15 41 42 4 35 36 4 35 36 4 35 36 4 37 38 4 37 38 4 37 38 14 43 44 14 43 44 14 43 44 13 43 44 13 43 44 13 43 44 21 52 21 52 22 53 22 53 23 54 23 54 23 55 23 55 22 56 22 56 21 56 21 56 -57.0853 64.6072 -175.6466 -60.3736 65.5097 -177.5613 176.6093 -57.5074 59.4216 57.0581 -177.0585 -60.1296 59.0182 -63.4265 179.0166 -178.31 59.2452 -58.3116 -59.1982 178.3571 60.8003 179.8206 -0.1572 59.9989 -119.9789 -59.2703 120.7519 -52.2861 -174.741 68.6554 71.4925 -50.9623 -167.5659 -170.5541 66.991 -49.6126 52.2911 -68.5271 174.6647 -71.4858 167.696 50.8877 170.5558 49.7376 -67.0707 -61.0313 59.0536 178.7701 61.7684 -178.1466 -58.4302 -179.6274 -59.5424 60.174 -60.3574 59.5799 179.5129 -179.398 -59.4607 60.4723 60.119 -179.9437 -60.0106 -61.1188 60.6326 -179.8298 175.5302 -62.7184 56.8192 177.7381 67.6237 -56.8989 -59.1088 -169.2232 66.2543 -177.7311 58.4199 -59.0367 59.1118 -64.7372 177.8062 -178.5336 60.1142 -57.4242 54.2436 -67.1086 175.3531 -62.5687 176.0791 58.5408 178.5293 57.5133 -60.052 -54.2495 -175.2655 67.1692 62.6967 -58.3192 -175.8846 -55.011 -176.6893 66.3861 67.0099 -54.6684 -171.5929 -177.3715 60.9502 -55.9743 55.0277 -66.3687 176.7124 177.2593 55.8629 -61.0561 -67.0565 171.5471 54.6282 56.225 176.3523 -69.8142 176.4609 -63.4118 50.4217 -62.7235 57.4038 171.2374 -56.2322 67.9589 -176.0271 62.78 -173.029 -57.0149 -176.5452 -52.3541 63.6599 54.8064 176.4738 -66.4514 176.4732 -61.8593 55.2155 -66.5294 55.138 172.2128 -54.8183 -176.4831 66.4369 66.5301 -55.1348 -172.2148 -176.4918 61.8434 -55.2367 -179.9678 0.0275 0.0091 -179.9956 179.9686 -0.0713 -0.0083 179.9518 -0.0058 179.9969 179.9988 0.0015 0.0041 179.9782 -179.9578 0.0162 0.0019 -179.9924 179.9992 0.0049 -0.0011 179.9933 -179.9751 0.0192 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 336 336 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 56 56 56 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= 21736 NPrTT= 106611 LenC2= 18854 LenP2D= 56866. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 9.78D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 336 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00090 0.00163 0.00220 0.00245 0.00426 0.00509 0.00555 0.00565 0.00598 0.00683 0.00741 0.00798 0.01035 0.01231 0.01691 0.01881 0.01928 0.02151 0.02156 0.02158 0.02161 0.02217 0.02285 0.02316 0.02333 0.02392 0.03481 0.03621 0.03728 0.03939 0.04019 0.04203 0.04226 0.04574 0.04637 0.04707 0.04830 0.04846 0.04867 0.04908 0.04942 0.05195 0.05256 0.05539 0.05620 0.05724 0.05769 0.05780 0.05807 0.05845 0.05911 0.05997 0.06042 0.06475 0.06675 0.06824 0.07105 0.07862 0.08132 0.08142 0.08147 0.08178 0.08220 0.08239 0.08281 0.08293 0.08629 0.08790 0.08888 0.09205 0.09446 0.09822 0.11974 0.12063 0.12163 0.12768 0.13202 0.13693 0.14502 0.15303 0.15619 0.15681 0.15885 0.15961 0.15998 0.15998 0.16000 0.16012 0.16020 0.16036 0.16073 0.16079 0.16210 0.16316 0.17034 0.17884 0.19176 0.19590 0.20010 0.20416 0.20623 0.20905 0.21998 0.22021 0.23298 0.24588 0.27231 0.27546 0.28200 0.28327 0.28437 0.28800 0.29140 0.29466 0.29619 0.29774 0.29949 0.30833 0.32969 0.33678 0.33817 0.33885 0.33945 0.33954 0.33991 0.34013 0.34016 0.34018 0.34022 0.34028 0.34036 0.34064 0.34094 0.34142 0.34146 0.34150 0.34164 0.34181 0.34339 0.34343 0.34347 0.34355 0.34365 0.34627 0.34839 0.35132 0.35265 0.35273 0.35291 0.35300 0.35829 0.36333 0.37101 0.38438 0.42057 0.42573 0.43451 0.46471 0.47193 0.49093 0.51697 0.55636 RFO step: Lambda=-4.63905583D-08. 1 2 0.00150910 0.00000089 0.00000081 0.00000072 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 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 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 3.31990 3.62549 3.65221 3.59749 1.85844 2.93907 2.92896 2.88139 2.88057 2.80830 2.78528 2.77785 2.94663 2.94070 2.10463 2.10875 2.09364 2.92646 2.10280 2.09388 2.92743 2.09519 2.09868 2.89166 2.08599 2.08404 2.90233 2.08381 2.08607 2.09292 2.11700 2.11724 2.08761 2.92222 2.09138 2.09617 2.92269 2.09678 2.09200 2.09057 2.09730 2.68835 2.68687 2.07447 2.08066 2.08098 2.08105 2.07952 2.08120 2.67222 2.07537 2.67176 2.07423 2.67289 2.07041 2.67305 2.07134 2.07044 1.94083 1.78365 1.88199 1.95566 1.96353 1.92886 2.10349 1.89954 1.93136 1.90239 1.93315 1.90001 1.89691 2.00132 2.02401 1.94018 1.93304 1.97618 1.86346 1.93148 1.87119 1.88348 1.96605 1.92461 1.85734 1.96051 1.88917 1.85963 1.94541 1.90868 1.92965 1.88867 1.92000 1.86935 1.94496 1.93089 1.90776 1.90865 1.90538 1.86429 1.96080 1.86224 1.84964 1.96023 1.90692 1.92048 1.96133 1.85077 1.86699 1.90190 1.95932 1.92028 1.91091 1.89537 1.96389 1.88379 1.94299 1.86410 1.90737 1.97918 1.91151 1.94139 1.85976 1.86019 1.94231 1.91660 1.90256 1.92630 1.90997 1.86430 1.94960 1.90297 1.91643 1.90538 1.92358 1.86373 1.94141 1.92246 1.90719 1.92103 1.90812 1.86182 2.11529 2.10391 2.06394 1.91896 1.89892 1.90043 1.91269 1.91495 1.91778 1.90489 1.90418 1.90623 1.91544 1.91638 1.91658 2.11119 2.10125 2.07068 2.11179 2.08202 2.08915 2.09484 2.09367 2.09462 2.09473 2.09547 2.09291 2.08985 2.09571 2.09755 0.75980 2.84938 -1.40054 -0.91165 1.26971 -2.94326 -2.89571 -0.71434 1.35588 1.20153 -2.90029 -0.83007 1.01834 -1.18717 3.08583 3.09750 0.89199 -1.11820 -0.98078 3.09689 1.08671 2.95490 -0.19677 0.80837 -2.34329 -1.39212 1.73940 -0.88348 -3.03888 1.19782 1.24460 -0.91080 -2.95727 -2.95348 1.17430 -0.87218 0.88542 -1.19079 3.04333 -1.24158 2.96540 0.91632 2.95692 0.88071 -1.16837 -1.04809 1.04668 3.13662 1.06015 -3.12827 -1.03833 -3.13649 -1.04171 1.04823 -1.06030 1.03257 3.12764 -3.13001 -1.03713 1.05794 1.04607 3.13894 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0.00003 0.00001 0.00001 -0.00003 -0.00002 -0.00005 0.00008 -0.00001 -0.00001 0.00002 0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00168 -0.00160 -0.00217 0.00135 0.00150 0.00131 0.00076 0.00091 0.00072 0.00158 0.00172 0.00153 -0.00083 -0.00104 -0.00106 -0.00022 -0.00044 -0.00045 -0.00054 -0.00076 -0.00078 0.00070 0.00021 0.00012 -0.00037 0.00078 0.00028 0.00034 0.00027 0.00020 0.00036 0.00030 0.00023 0.00035 0.00029 0.00022 -0.00009 0.00004 -0.00006 -0.00010 0.00003 -0.00006 -0.00007 0.00005 -0.00004 0.00057 0.00055 0.00057 0.00069 0.00067 0.00069 0.00061 0.00059 0.00061 0.00044 0.00042 0.00043 0.00033 0.00030 0.00031 0.00038 0.00035 0.00037 -0.00061 -0.00025 -0.00014 -0.00075 -0.00039 -0.00028 -0.00037 -0.00006 -0.00040 -0.00015 0.00017 -0.00018 0.00051 0.00058 0.00054 0.00040 0.00047 0.00044 0.00019 0.00015 0.00010 0.00006 0.00001 -0.00003 0.00005 0.00001 -0.00003 -0.00039 -0.00034 -0.00037 -0.00005 0.00000 -0.00003 -0.00004 0.00001 -0.00001 0.00004 0.00002 0.00008 0.00000 -0.00001 0.00004 0.00008 0.00007 0.00013 -0.00007 -0.00009 -0.00006 -0.00006 -0.00008 -0.00005 -0.00008 -0.00009 -0.00007 -0.00029 -0.00047 -0.00026 -0.00025 -0.00043 -0.00022 -0.00026 -0.00044 -0.00023 -0.00019 -0.00029 -0.00017 -0.00021 -0.00031 -0.00019 -0.00016 -0.00025 -0.00014 -0.00020 -0.00030 -0.00032 -0.00023 -0.00032 -0.00034 -0.00021 -0.00031 -0.00033 0.00022 0.00031 0.00036 0.00020 0.00029 0.00034 0.00019 0.00029 0.00033 -0.00052 -0.00056 -0.00004 -0.00007 0.00052 0.00055 0.00004 0.00007 0.00000 -0.00005 0.00003 -0.00001 -0.00001 -0.00001 -0.00004 -0.00004 0.00004 0.00005 0.00008 0.00010 -0.00003 -0.00005 -0.00003 -0.00004 3.31996 3.62544 3.65232 3.59750 1.85849 2.93903 2.92894 2.88143 2.88061 2.80817 2.78528 2.77785 2.94659 2.94075 2.10464 2.10872 2.09365 2.92648 2.10278 2.09387 2.92741 2.09518 2.09869 2.89179 2.08598 2.08402 2.90232 2.08382 2.08605 2.09290 2.11697 2.11723 2.08758 2.92217 2.09139 2.09616 2.92267 2.09679 2.09200 2.09058 2.09728 2.68829 2.68692 2.07447 2.08065 2.08097 2.08105 2.07951 2.08120 2.67222 2.07538 2.67175 2.07422 2.67287 2.07041 2.67306 2.07134 2.07044 1.94126 1.78406 1.88177 1.95536 1.96382 1.92826 2.10318 1.89968 1.93131 1.90237 1.93312 1.89994 1.89694 2.00127 2.02420 1.94018 1.93335 1.97613 1.86320 1.93144 1.87122 1.88349 1.96582 1.92496 1.85703 1.96060 1.88924 1.85965 1.94541 1.90861 1.92965 1.88874 1.91994 1.86942 1.94497 1.93093 1.90775 1.90858 1.90540 1.86430 1.96085 1.86223 1.84967 1.96026 1.90677 1.92053 1.96129 1.85083 1.86695 1.90178 1.95939 1.92035 1.91084 1.89536 1.96390 1.88356 1.94300 1.86438 1.90721 1.97917 1.91152 1.94144 1.85986 1.86022 1.94238 1.91654 1.90252 1.92630 1.90999 1.86430 1.94968 1.90291 1.91643 1.90538 1.92355 1.86374 1.94145 1.92239 1.90727 1.92097 1.90816 1.86180 2.11549 2.10370 2.06395 1.91889 1.89890 1.90046 1.91271 1.91497 1.91780 1.90487 1.90414 1.90624 1.91545 1.91639 1.91661 2.11121 2.10126 2.07065 2.11177 2.08196 2.08923 2.09484 2.09365 2.09464 2.09473 2.09549 2.09288 2.08985 2.09572 2.09754 0.75812 2.84778 -1.40271 -0.91030 1.27121 -2.94195 -2.89495 -0.71344 1.35659 1.20311 -2.89857 -0.82854 1.01752 -1.18821 3.08477 3.09728 0.89155 -1.11865 -0.98132 3.09613 1.08593 2.95560 -0.19656 0.80850 -2.34366 -1.39134 1.73968 -0.88315 -3.03861 1.19803 1.24496 -0.91050 -2.95705 -2.95313 1.17459 -0.87196 0.88533 -1.19075 3.04327 -1.24168 2.96543 0.91626 2.95684 0.88076 -1.16841 -1.04752 1.04723 3.13719 1.06084 -3.12759 -1.03764 -3.13588 -1.04112 1.04884 -1.05986 1.03299 3.12807 -3.12968 -1.03683 1.05825 1.04645 3.13929 -1.04881 -1.29711 0.88936 2.93780 2.68688 -1.40984 0.63860 2.84493 0.79231 -1.26785 -1.09955 3.13102 1.07086 -2.85635 1.25022 -0.82506 1.09948 -1.07713 3.13078 -3.11296 1.08257 -0.97165 0.96366 -1.12400 3.10498 -1.08628 3.10925 1.05504 -3.13753 1.01825 -1.02994 -0.95499 -3.08239 1.15260 1.08740 -1.04000 -3.08820 -0.97321 -3.11139 1.13500 1.12618 -1.01200 -3.04880 -3.12009 1.02492 -1.01188 0.96100 -1.14636 3.10055 3.10128 0.99392 -1.04236 -1.14797 3.02786 0.99158 0.99197 3.05197 -1.19058 3.09162 -1.13157 0.90906 -1.05549 1.00451 3.04514 -0.99818 1.20028 -3.06206 1.04779 -3.03694 -1.01609 -3.10364 -0.90519 1.11566 0.96680 3.10163 -1.14167 3.09935 -1.04901 0.99088 -1.13701 0.99782 3.03770 -0.96247 -3.09812 1.14548 1.14345 -0.99221 -3.03179 -3.09795 1.04958 -0.99000 3.12764 -0.02641 -0.00362 3.12551 -3.13298 0.03131 -0.00164 -3.12054 0.00414 3.13414 -3.12520 0.00480 0.00638 -3.12191 3.12518 -0.00310 0.00064 3.12928 -3.12935 -0.00071 -0.00583 -3.13446 3.12247 -0.00616 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000006 0.008062 0.001509 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.614927e-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 1 1 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18 19 19 20 20 21 21 22 22 23 2 5 6 16 51 9 10 17 18 6 11 12 7 8 24 25 26 13 27 28 14 29 30 11 31 32 12 33 34 35 36 37 38 15 39 40 15 41 42 43 44 19 20 45 46 47 48 49 50 21 52 22 53 23 54 23 55 56 1.7568 1.9185 1.9327 1.9037 0.9834 1.5553 1.5499 1.5248 1.5243 1.4861 1.4739 1.47 1.5593 1.5562 1.1137 1.1159 1.1079 1.5486 1.1128 1.108 1.5491 1.1087 1.1106 1.5302 1.1039 1.1028 1.5358 1.1027 1.1039 1.1075 1.1203 1.1204 1.1047 1.5464 1.1067 1.1092 1.5466 1.1096 1.107 1.1063 1.1098 1.4226 1.4218 1.0978 1.101 1.1012 1.1012 1.1004 1.1013 1.4141 1.0982 1.4138 1.0976 1.4144 1.0956 1.4145 1.0961 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 5 5 6 1 9 9 9 10 10 17 6 6 11 1 1 1 7 7 8 1 1 1 4 4 25 5 5 5 13 13 27 5 5 5 14 14 29 3 3 3 11 11 31 3 3 3 12 12 33 4 4 4 9 9 35 4 4 4 10 10 37 7 7 7 15 15 39 8 8 8 15 15 41 13 13 13 14 14 43 1 1 19 3 3 3 45 45 46 3 3 3 48 48 49 16 16 21 16 16 22 19 19 23 20 20 23 21 21 22 1 1 1 1 1 1 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 5 6 16 6 16 16 51 10 17 18 17 18 18 11 12 12 7 8 24 8 24 24 4 25 26 25 26 26 13 27 28 27 28 28 14 29 30 29 30 30 11 31 32 31 32 32 12 33 34 33 34 34 9 35 36 35 36 36 10 37 38 37 38 38 15 39 40 39 40 40 15 41 42 41 42 42 14 43 44 43 44 44 19 20 20 45 46 47 46 47 47 48 49 50 49 50 50 21 52 52 22 53 53 23 54 54 23 55 55 22 56 56 111.2016 102.1956 107.83 112.0509 112.5023 110.5156 120.5208 108.8357 110.6591 108.9988 110.7611 108.8628 108.685 114.6671 115.9673 111.1642 110.7549 113.2269 106.7686 110.6659 107.2111 107.9153 112.6464 110.272 106.4179 112.3292 108.2414 106.5491 111.4637 109.3592 110.561 108.2129 110.0081 107.1058 111.4383 110.632 109.3065 109.3574 109.1701 106.8162 112.3454 106.6987 105.9767 112.3127 109.2585 110.0354 112.376 106.0412 106.9708 108.9709 112.2607 110.0239 109.487 108.5969 112.5227 107.9332 111.3249 106.8049 109.2845 113.3988 109.5217 111.2337 106.5565 106.5811 111.2861 109.8129 109.0086 110.369 109.4332 106.8167 111.7041 109.032 109.8035 109.1702 110.2128 106.7839 111.2348 110.1487 109.2742 110.0671 109.3275 106.6744 121.1973 120.5451 118.2552 109.9481 108.8 108.8867 109.5889 109.7184 109.8808 109.1419 109.1016 109.219 109.7467 109.8002 109.8122 120.9625 120.3927 118.6411 120.9968 119.2908 119.6998 120.0256 119.9583 120.0128 120.0191 120.0618 119.9147 119.7397 120.0756 120.1806 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 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 5 6 16 2 2 2 6 6 6 16 16 16 2 2 2 5 5 5 16 16 16 2 2 5 5 6 6 10 10 10 17 17 17 18 18 18 9 9 9 17 17 17 18 18 18 9 9 9 10 10 10 18 18 18 9 9 9 10 10 10 17 17 17 11 11 11 12 12 12 6 6 6 12 12 12 6 6 6 11 11 11 1 1 1 8 8 8 24 24 24 1 1 1 7 7 7 24 24 24 5 5 5 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 3 3 3 31 31 31 32 32 32 3 3 3 33 33 33 34 34 34 7 7 7 39 39 39 40 40 40 8 8 8 41 41 41 42 42 42 1 1 20 20 1 1 19 19 16 16 52 52 16 16 53 53 19 19 54 54 20 20 55 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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 2 2 2 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 16 16 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 6 6 6 6 6 6 11 11 11 11 11 11 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 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 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 51 51 51 7 8 24 7 8 24 7 8 24 4 25 26 4 25 26 4 25 26 19 20 19 20 19 20 11 31 32 11 31 32 11 31 32 12 33 34 12 33 34 12 33 34 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 50 1 25 26 1 25 26 9 35 36 9 35 36 10 37 38 10 37 38 13 27 28 13 27 28 13 27 28 14 29 30 14 29 30 14 29 30 15 39 40 15 39 40 15 39 40 15 41 42 15 41 42 15 41 42 4 35 36 4 35 36 4 35 36 4 37 38 4 37 38 4 37 38 14 43 44 14 43 44 14 43 44 13 43 44 13 43 44 13 43 44 21 52 21 52 22 53 22 53 23 54 23 54 23 55 23 55 22 56 22 56 21 56 21 43.5336 163.2574 -80.245 -52.2339 72.7489 -168.6361 -165.9118 -40.9289 77.686 68.8427 -166.1745 -47.5595 58.3468 -68.0198 176.8052 177.4737 51.1072 -64.0679 -56.1947 177.4388 62.2638 169.3034 -11.2738 46.3164 -134.2608 -79.7626 99.6602 -50.6198 -174.1152 68.6303 71.3106 -52.1848 -169.4393 -169.2221 67.2826 -49.972 50.7311 -68.227 174.3697 -71.1373 169.9046 52.5013 169.4188 50.4607 -66.9425 -60.0512 59.9704 179.7152 60.7419 -179.2365 -59.4917 -179.7074 -59.6858 60.059 -60.7508 59.162 179.2007 -179.3361 -59.4233 60.6154 59.9352 179.848 -60.1133 -74.2839 50.9709 168.3314 153.9894 -80.7558 36.6047 163.0237 45.399 -72.6196 -62.9907 179.3846 61.3661 -163.6863 71.5992 -47.3035 62.9725 -61.7419 179.3554 -178.3707 62.018 -55.6772 55.2102 -64.401 177.9038 -62.2425 178.1463 60.451 -179.745 58.3612 -58.9904 -54.7141 -176.6078 66.0406 62.3056 -59.5882 -176.9398 -55.7628 -178.2708 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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0.02072 -0.00011 0.00897 -0.00637 0.00021 -0.00049 -0.00055 -0.00240 0.00215 0.00237 -0.00118 0.00179 -0.00149 -0.00074 -0.00713 0.00511 -0.00756 0.01822 -0.00596 0.01635 0.00133 -0.00522 0.01210 -0.00031 0.01112 0.00188 0.00599 0.00898 0.00528 0.01997 0.00249 0.01775 0.00247 0.01178 -0.01427 -0.00125 -0.05380 -0.01597 0.01131 0.01426 0.01953 -0.03912 0.01853 -0.01486 0.02352 -0.01474 -0.00069 -0.03164 -0.00732 -0.00815 0.00114 0.00313 -0.00787 0.02591 -0.01055 -0.01831 -0.00183 -0.00787 -0.00994 -0.01196 0.03761 -0.03217 -0.03045 0.01943 0.07070 -0.12426 -0.00354 0.05900 0.03053 -0.02458 -0.00756 -0.02429 0.01009 -0.07498 -0.02298 0.02792 -0.01685 -0.01030 -0.00050 -0.01813 0.00208 -0.03311 0.00394 0.00487 0.00692 0.00818 0.04961 -0.07707 -0.04656 -0.01669 -0.00360 -0.07442 0.03273 -0.06398 -0.03946 -0.00015 0.02405 -0.02686 -0.01480 -0.01235 0.02468 -0.00821 -0.02743 -0.00415 0.00289 0.04955 0.01260 -0.00797 0.01851 0.04116 0.01050 -0.00099 -0.02551 -0.03483 0.04743 0.01783 0.00183 0.00150 0.05689 -0.14925 -0.00002 0.05037 -0.00624 0.03369 0.03577 0.03290 0.06235 0.03611 0.03852 -0.01087 -0.01814 -0.05670 -0.00002 -0.00245 -0.00444 -0.00788 -0.01215 -0.02199 0.05602 0.02055 0.11684 -0.11931 -0.03982 -0.00882 0.03147 0.01012 -0.02052 -0.04765 0.02538 -0.06693 -0.02513 0.04139 0.01765 0.02617 -0.03462 0.00112 -0.05036 0.01568 0.03619 0.05095 0.08671 0.04004 0.09921 0.47209 -0.22859 0.57969 0.15038 0.26330 0.05721 -0.58027 -0.15960 -0.48246 -0.06508 -0.03797 -0.08674 0.01936 0.28451 -0.11762 -0.40608 -0.35724 -0.46575 -0.06114 0.06711 0.11640 0.01588 -0.23873 0.05948 0.60860 0.26994 -0.00073 0.00167 -0.00813 -0.00648 0.01982 0.01819 0.00198 -0.00001 0.00001 0.00043 -0.00123 0.00395 0.00318 0.01365 0.00049 -0.00074 -0.00224 -0.00060 0.00136 -0.00005 -0.00029 0.00001 0.00007 0.01216 -0.00006 -0.00011 -0.00075 0.00346 0.00008 -0.00017 -0.00001 0.00019 -0.00001 0.00003 -0.00004 -0.00002 -0.00008 -0.00002 -0.00009 -0.00041 0.00253 0.00197 0.00050 0.00159 -0.00104 0.00005 -0.00012 0.00001 -0.00001 -0.00019 0.00022 0.00076 0.00039 -0.00013 0.00039 0.00006 0.00181 -0.00145 0.00026 -0.00269 0.00037 0.00036 0.00022 0.00275 0.00412 -0.00745 0.00694 0.00185 0.00391 -0.00144 0.00047 -0.00103 -0.00570 -0.00003 0.00058 -0.00141 0.00537 0.00032 0.01053 0.00523 -0.00884 -0.00473 0.00094 0.06216 -0.00199 0.00343 -0.00237 -0.00139 -0.00120 -0.03112 -0.00943 -0.01416 -0.00450 0.00086 -0.01196 -0.02792 0.00100 -0.01406 -0.01119 0.00015 -0.02407 -0.07141 0.13581 0.04780 0.04444 0.01567 -0.02120 0.06699 -0.02567 -0.02758 -0.03283 0.04337 -0.07035 -0.02982 0.01073 0.02030 -0.00087 0.00427 -0.01078 -0.00188 -0.00673 -0.00387 -0.01967 0.02351 0.01393 -0.01394 0.01943 -0.01962 0.03884 -0.03915 0.03922 -0.08100 0.15669 -0.05544 0.20127 0.04365 -0.12141 0.11660 -0.07744 0.07851 0.05243 0.07304 0.16427 -0.02413 0.24070 0.06382 0.36135 0.07983 0.17636 -0.12867 -0.17740 -0.70475 -0.30810 0.12336 -0.03458 0.20354 -0.40607 0.00476 0.06012 0.24933 -0.24834 0.15749 -0.04235 -0.26432 -0.07222 0.04697 -0.04951 -0.08764 0.20036 -0.17486 -0.14345 0.01058 0.01346 -0.01916 -0.08942 0.21618 -0.15420 -0.19031 0.18390 0.44003 -0.74187 0.00483 0.56309 0.05245 -0.02027 0.58377 -0.03924 -0.10743 -0.53136 -0.03931 0.05610 0.12806 0.19323 0.30440 -0.08624 -0.19607 0.26409 -0.36685 0.11631 0.43840 0.15117 0.31635 -2.29575 -1.02986 0.27825 -0.72896 -0.82667 0.55633 -0.97520 -0.65408 -0.02444 0.30813 -0.38856 -0.15340 -0.16299 0.22711 0.28820 0.07280 -0.09853 0.00710 0.14907 -0.00613 0.18160 0.60189 0.43421 0.47778 -0.26690 -0.01374 -0.62726 1.24845 1.07417 0.76713 0.73658 1.95198 -2.37125 -0.45029 -1.01154 -0.38447 0.06465 0.10994 0.15253 0.60836 0.47220 0.42625 0.09071 -0.29432 -0.34185 -0.32273 -0.01777 -0.11818 0.09801 -0.08296 0.05978 0.15477 0.33375 -0.49694 0.06532 0.04553 0.61160 -0.16731 0.21259 0.15899 0.25831 0.26808 0.63486 -0.38386 -0.00984 0.23039 -0.68948 0.04019 -0.05496 0.19051 0.31449 -0.14711 -0.22344 -0.30971 -0.12482 -0.32518 -1.38914 0.64180 -1.70536 -0.36288 -0.63935 -0.05862 1.57849 0.32312 1.27487 0.13904 0.18043 0.19684 -0.27099 -1.02257 0.12634 1.41513 1.33359 2.12330 0.30108 -0.15284 -0.34297 -0.18842 0.84191 -0.22597 -1.83727 -0.81867 -0.18833 -0.00024 -0.02387 0.00133 -0.06971 -0.08667 -0.00942 -0.00164 -0.00114 0.00043 0.01422 -0.03878 -0.03395 -0.14179 -0.00395 0.00137 0.01706 0.00370 0.04286 -0.00129 -0.00082 -0.00791 -0.00302 -0.02681 0.00071 -0.00360 0.01780 -0.01410 1 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 1 -17.3604 -5.0911 -0.1900 18.0925 -45.5972 -124.5085 -132.8832 14.5552 -5.7782 -3.1098 55.3991 -23.5122 -31.8869 14.5552 -5.7782 -3.1098 -482.1073 68.9842 -12.9205 -34.7813 -83.8779 14.3590 -32.3210 12.2264 7.7183 -6.2665 -6106.3485 -3176.7276 -890.9039 347.5432 -81.6504 134.9394 -37.2274 -9.2453 -29.8467 -1902.3405 -1491.3635 -683.7888 -15.7761 -23.3537 43.9854 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.3015999999998 AuxInfo=1/0/N:17,18,23,15,21,22,13,14,19,20,7,8,11,12,9,10,6,16,5,4,3,2,1/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:3.3,5.3,6.3,9.3,10.3,18.3,21.4/rA:56SiON4NCCCCCCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1;s1s4;s5;s5;s3;s3;s4s9;s4s10;s7;s8;s13s14;s1;s3;s3;s16;s16;s19;s20;s21s22;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s17;s18;s18;s18;s2;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3256315 0.1375716 0.1088934 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= 287 287 288 290 291 MxSgAt= 56 MxSgA2= 56. 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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= 21736 NPrTT= 106611 LenC2= 18724 LenP2D= 56250. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 1.11D-03 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 284 286 286 287 289 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1215.83965723050 -1215.96784559626 -0.128188365755 -1216.36207864818 -0.394233051929 -1216.37783195083 -0.015753302647 -1216.38677618857 -0.008944237740 -1216.38728077350 -0.000504584930 -1216.38733609639 -0.000055322886 -1216.38734709094 -0.000010994554 -1216.38741376220 -0.000066671260 -1216.38741921132 -0.000005449122 -1216.38741867538 0.000000535943 -1216.38741945786 -0.000000782479 -1216.38741946816 -0.000000010300 -1216.38741946886 -0.000000000698 -1216.38741946891 -0.000000000054 -1216.38741946899 -0.000000000075 -1216.38741947 16 1.211963208089e+03 -7.282374973917e+03 2.624680644315e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299558 IEndB= 299558 NGot= 939524096 MDV= 939333899 LenX= 939333899 LenY= 939241042 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. -6.83011137e+00 -2.00300431e+00 -7.47552549e-02 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 14 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.039734311 0.025734398 -0.037901510 -0.007129405 -0.004691231 0.033654156 -0.018313021 0.002799400 0.003513842 -0.008198590 0.003687095 0.000335431 -0.003329280 -0.003666509 0.004915387 0.003012577 0.004171761 0.002078463 -0.002163691 0.004935508 -0.000349574 -0.003369951 0.001030359 -0.004058710 -0.001228977 -0.006008459 -0.008144110 0.003550739 -0.000452842 -0.002762183 -0.030636451 0.014682493 0.002592180 -0.006081706 0.008279534 0.001001608 0.002540183 0.000889346 0.001272722 0.001188043 -0.005018877 0.000591412 0.004829159 -0.001456628 -0.001022497 -0.003784978 -0.055862769 0.011540582 0.003546007 0.005699471 -0.001371359 0.005365832 -0.003442812 -0.002262932 0.003607195 0.010866411 -0.019718825 -0.006331243 0.017104879 0.018775308 0.003033157 0.006296838 -0.014205447 -0.003242575 0.009934157 0.010555118 -0.000817504 0.013010309 -0.000531644 0.001926601 0.002978450 -0.009229535 0.000739768 -0.015366635 -0.001871978 0.001288021 0.001909428 -0.005521351 -0.002358341 -0.001867143 0.007024830 -0.002621808 0.006719851 0.000058194 -0.006724616 -0.003532301 -0.004550316 -0.000929035 -0.002331812 0.009083535 -0.001491257 -0.002482268 0.004226935 0.001159951 0.003195318 -0.002742088 0.001361905 0.003778550 0.001521843 -0.004033451 -0.002318765 -0.002461113 0.022079901 0.000885763 0.002376873 0.002052673 -0.013777322 0.003492157 -0.001044604 -0.015051926 -0.001668427 0.001323455 0.002037135 -0.003985517 0.005052836 0.003954442 0.003510508 0.001667408 0.002576759 -0.007289767 0.000729434 0.001850567 -0.007436158 0.000429620 -0.007733461 -0.000679886 0.006645583 -0.002902204 -0.001061004 -0.000353065 -0.002558497 0.007667766 0.002945567 -0.003127455 -0.000590513 -0.001375992 -0.001462051 0.003781696 -0.003007843 -0.002078300 -0.002354775 -0.002566621 0.000038346 0.003802898 -0.000223923 0.004073239 -0.000173915 -0.004568620 -0.000103222 -0.001889916 0.003258838 -0.007787924 0.010459252 0.001787954 -0.005395518 -0.005050316 0.000531936 -0.006952121 0.004410063 0.001458746 0.003296507 -0.005778925 -0.000984849 0.004469806 0.005200666 0.000063995 0.006542933 -0.000779137 0.055862769 0.009364124 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1216.42026347776 -1216.42027362165 -0.000010143887 -1216.42027357020 0.000000051443 -1216.42027367733 -0.000000107130 -1216.42027368516 -0.000000007829 -1216.42027368725 -0.000000002086 -1216.42027368728 -0.000000000035 -1216.42027368733 -0.000000000046 -1216.42027369 8 1.210448291853e+03 -7.209306562607e+03 2.589213854026e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299558 IEndB= 299558 NGot= 939524096 MDV= 939333899 LenX= 939333899 LenY= 939241042 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -65.556443 -18.840907 -14.269718 -14.116183 -10.092144 -10.091034 -10.089192 -10.087643 -10.060391 -10.044765 -10.012469 -9.989317 -9.987778 -9.986311 -9.986012 -9.985299 -9.980477 -9.972299 -9.969025 -9.968581 -9.955317 -9.954635 -9.951157 -5.175538 -3.588526 -3.585066 -3.584250 -1.072618 -0.985650 -0.966025 -0.851775 -0.850714 -0.829879 -0.824951 -0.819065 -0.757492 -0.753249 -0.749849 -0.737224 -0.736612 -0.735435 -0.703410 -0.648462 -0.627479 -0.622864 -0.619060 -0.613639 -0.609835 -0.600583 -0.592343 -0.576164 -0.565093 -0.562046 -0.553506 -0.541074 -0.537810 -0.523074 -0.513199 -0.508735 -0.504177 -0.502238 -0.497183 -0.489286 -0.482489 -0.476796 -0.468492 -0.463773 -0.460838 -0.457200 -0.453398 -0.451443 -0.445395 -0.443426 -0.433820 -0.416635 -0.408899 -0.402678 -0.399549 -0.386249 -0.379529 -0.377405 -0.368282 -0.366678 -0.356153 -0.340080 -0.336677 -0.327831 -0.312273 -0.306899 -0.302743 -0.281043 -0.128223 -0.123146 -0.119448 -0.080783 -0.076310 -0.070004 -0.067629 -0.067049 -0.051903 -0.039012 -0.025981 -0.022120 -0.019192 -0.012858 -0.011582 -0.009306 0.003412 0.008258 0.013550 0.017053 0.020674 0.023639 0.025508 0.029757 0.032129 0.035345 0.039715 0.046414 0.047541 0.052975 0.055150 0.060117 0.061801 0.064501 0.070603 0.073879 0.079100 0.082815 0.085952 0.091900 0.094370 0.098538 0.101830 0.102714 0.106477 0.111057 0.120885 0.126441 0.127618 0.128877 0.134902 0.139304 0.142250 0.142925 0.145519 0.156128 0.159536 0.161280 0.161682 0.168869 0.171642 0.175272 0.180468 0.185919 0.189403 0.197204 0.200565 0.208461 0.210202 0.215885 0.227483 0.236680 0.240508 0.245953 0.249481 0.253307 0.263577 0.264569 0.267251 0.278549 0.280298 0.283830 0.288649 0.290982 0.292267 0.303656 0.305184 0.310050 0.313923 0.320292 0.331583 0.333643 0.343611 0.346000 0.350287 0.359291 0.367926 0.372354 0.375317 0.380598 0.384912 0.395373 0.404383 0.417354 0.424453 0.434296 0.442040 0.448037 0.474753 0.490559 0.498956 0.505984 0.516013 0.525622 0.535092 0.542837 0.545358 0.570730 0.591280 0.613506 0.620996 0.642549 0.646809 0.669753 0.675964 0.693744 0.705898 0.723811 0.732946 0.752161 0.764958 0.772193 0.779326 0.784345 0.801111 0.810134 0.815904 0.832197 0.840769 0.848119 0.861632 0.875779 0.877434 0.892970 0.895097 0.903282 0.908026 0.914580 0.918511 0.927237 0.941193 0.953712 0.959248 0.963483 0.984998 0.988934 1.005676 1.025509 1.039859 1.041603 1.049220 1.051061 1.059665 1.069842 1.082776 1.083991 1.094524 1.101256 1.103497 1.119045 1.125276 1.161350 1.169908 1.185638 1.188137 1.206750 1.254348 1.260771 1.293041 1.345016 1.362869 1.380638 1.410806 1.413005 1.443623 1.585714 4.960086 4.998326 5.110180 5.589670 22.281831 22.325973 22.415684 22.423584 22.425479 22.428471 22.470510 22.478444 22.479938 22.513187 22.533693 22.539351 22.544366 22.577371 22.598582 22.601919 22.617787 22.625820 22.699968 31.301530 31.416067 41.426818 142.954900 92.155491 29.119264 22.050056 22.049359 15.956777 15.955939 15.955899 15.956778 15.957153 15.956258 15.957145 15.955090 15.955192 15.955618 15.956122 15.955888 15.954794 15.957878 15.958209 15.958251 15.958118 15.958120 15.958451 13.059012 12.091845 12.095770 12.095174 1.762018 2.655584 1.781603 1.483993 1.457225 1.501606 1.425057 1.294120 1.542698 1.605770 1.585467 1.436363 1.400538 1.435188 1.501598 1.334758 1.448690 1.455822 1.237970 1.361039 1.438956 1.221311 1.367268 1.472378 1.113417 1.096454 1.228064 1.116896 1.193341 1.112848 1.302517 1.214969 1.150806 1.195237 1.239954 1.187182 1.291044 1.366366 1.317006 1.234853 1.085157 0.969090 1.112140 1.154726 1.228299 1.448566 1.321646 1.310192 1.237872 1.174550 1.139734 1.530936 1.358958 1.377765 1.385702 1.253048 1.748745 1.111539 1.851281 1.326413 1.426832 1.135296 1.377455 1.696579 1.382731 1.668150 1.368270 1.549236 1.631989 1.652259 1.768609 1.566104 1.209476 1.613763 1.127312 1.267331 1.099893 1.392366 1.152136 1.323003 1.416226 1.387156 1.310367 1.382116 1.233801 1.431245 1.265099 1.294178 1.083882 1.342113 1.170731 1.375898 1.239742 1.351169 1.369994 1.318649 1.278191 1.592041 1.267779 1.046740 1.469304 1.379255 1.433716 1.331251 1.354613 1.419150 1.423930 1.399229 1.541876 1.372262 1.236062 1.452599 1.225107 1.370024 1.216750 1.364256 1.228994 1.243270 1.263673 1.417955 1.697577 1.204717 1.289265 1.465570 1.580261 1.573590 1.567765 1.833554 1.550163 1.371329 1.481080 1.707308 1.341311 1.443812 1.795925 1.528606 1.457329 1.588376 1.569588 1.631991 1.685498 1.483436 1.628819 1.890706 1.901590 1.535839 1.549826 1.617301 1.954159 1.545913 1.572874 1.523699 1.709083 1.775228 1.979369 1.764826 1.820149 1.968114 2.301339 2.140964 2.313412 2.087314 2.015408 2.069002 2.079759 2.046540 2.137516 2.285737 2.245388 2.083333 2.066242 2.247068 2.127356 2.085882 2.205290 2.025133 2.356362 2.270148 2.286305 3.055813 2.040702 2.099350 2.435859 2.222361 2.644538 1.775063 2.574009 2.486964 2.358184 2.439289 2.236452 2.422806 2.333529 2.523902 2.740800 3.046961 2.946950 2.956723 2.902440 3.020840 2.819607 2.917974 2.915041 2.776821 2.928509 3.008852 2.945593 2.895439 2.919663 2.995416 2.863774 2.838219 2.881865 3.034201 3.003111 2.735654 2.774260 3.063093 2.832568 2.803571 2.814808 2.699425 2.683613 2.704299 2.662971 2.599185 2.698565 2.695819 2.701087 2.683565 2.678867 2.635844 2.626747 2.686013 2.701699 2.757332 2.637093 2.771170 2.987389 2.728289 2.822664 2.847946 2.736464 2.885300 2.978004 2.983812 3.307469 4.151485 3.727809 4.759071 9.712652 9.764124 9.755647 22.200178 57.406578 57.390224 57.402201 57.416110 57.402604 57.407804 57.406643 57.398663 57.395061 57.393646 57.411065 57.400728 57.403594 57.393265 57.390924 57.367073 57.387671 57.388096 57.381241 80.070195 80.071745 105.847629 369.967655 1.210448291853D+03 PT22265.600S Tue Jul 4 18:06:53 2017 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 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 0.74956 1.22050 0.89734 1.08206 0.81882 0.24279 1.97673 1.97667 1.97038 0.00885 0.00877 0.01309 0.47329 0.47505 0.36938 0.17104 0.13861 0.05191 1.13214 0.85976 0.91422 0.96475 1.28872 1.06888 1.15391 0.57416 0.36361 0.45324 1.15947 0.83083 0.83176 0.76221 0.99714 0.98686 1.00705 0.17729 0.16507 0.17484 1.15937 0.83085 0.83060 0.75237 0.90745 1.22212 0.89491 0.04703 0.36194 0.01307 1.17424 0.81415 0.69289 0.75973 0.90654 0.86185 0.89641 0.16919 0.05685 0.21041 1.17416 0.81415 0.70414 0.80431 0.82751 0.92393 0.96399 0.09732 0.23857 0.29114 1.17425 0.81418 0.72065 0.63114 0.85615 0.91944 0.89911 0.02338 0.18617 0.16395 1.17427 0.81416 0.72145 0.62566 0.89298 0.86552 0.90990 0.12491 0.08409 0.19013 1.17436 0.81399 0.73681 0.65638 0.81601 0.95188 0.85700 0.05588 0.21171 0.14152 1.17434 0.81403 0.73678 0.64410 0.93141 0.96845 0.72970 0.12729 0.20909 0.04132 1.17420 0.81410 0.72890 0.64717 0.89362 0.93555 0.85905 0.06930 0.20667 0.07888 1.17426 0.81412 0.73194 0.62859 0.82895 0.92697 0.91123 0.02598 0.18283 0.15977 1.17425 0.81421 0.72342 0.61350 0.88181 0.87703 0.92094 0.11909 0.08436 0.21362 1.17425 0.81420 0.72380 0.61424 0.85792 0.91589 0.90465 0.05567 0.18205 0.17712 1.17425 0.81427 0.72463 0.60207 0.90359 0.87208 0.90548 0.14981 0.07287 0.17155 1.17428 0.81394 0.72914 0.59208 0.77654 0.95651 0.91940 0.20687 0.06571 -0.11812 1.17428 0.81421 0.73923 0.70041 0.97530 0.72597 0.98028 0.19755 0.04718 0.20178 1.17431 0.81417 0.74152 0.69943 0.78562 0.91245 0.97527 0.08521 0.16047 0.18199 1.17433 0.81397 0.75252 0.52323 0.77765 0.93257 0.93276 0.23098 0.04038 0.15729 1.17434 0.81398 0.75267 0.53246 0.76454 0.92986 0.94598 0.24238 -0.02583 0.21354 1.17438 0.81407 0.75573 0.51821 0.75980 0.92686 0.93661 0.22899 0.01071 0.12658 1.17439 0.81407 0.75558 0.51631 0.75868 0.93391 0.93014 0.23384 0.03664 0.08571 1.17439 0.81410 0.75710 0.52538 0.75872 0.95154 0.91236 0.22104 0.14797 -0.02270 0.51517 0.25229 0.51461 0.24876 0.51141 0.21981 0.51728 0.27498 0.51821 0.25545 0.52228 0.28026 0.51955 0.29409 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0.00096 -0.00029 -0.00431 -0.00126 0.00041 0.00001 0.00026 -0.00553 0.00074 -0.00663 0.00002 -0.00009 0.00296 -0.00014 0.00053 -0.00392 0.00229 0.00254 -0.00019 0.00368 -0.00090 0.00075 -0.00948 0.00575 -0.00275 -0.01473 0.05351 -0.03622 -0.00207 -0.01410 0.00614 0.00636 0.02497 -0.02984 0.01457 -0.01638 0.00558 -0.02798 -0.02004 0.03622 0.00566 0.00117 -0.00782 0.05406 -0.04854 -0.10041 0.05087 0.10021 -0.04571 0.02631 0.00458 0.00045 -0.02717 0.07677 0.05640 -0.04146 0.01581 -0.02622 0.00551 0.01573 0.00144 0.00662 -0.00122 0.00962 -0.00194 0.00049 -0.01851 -0.01847 -0.00495 0.01473 -0.01443 -0.01513 0.09056 0.06721 0.18774 -0.05862 0.05002 -0.03112 0.12181 0.04779 -0.02778 0.08047 0.21039 -0.20867 0.05553 0.15189 0.07306 0.16708 0.13600 0.03040 0.37290 -0.22692 0.33820 0.03862 -0.45151 -0.26683 -0.65304 0.12136 -0.10677 -0.08921 0.10183 -0.10768 0.14680 0.09796 0.24539 -0.10606 0.09175 0.08864 0.00564 0.08028 -0.08947 -0.05760 0.07235 0.01697 -0.09586 -0.00664 -0.07960 -0.35203 -0.53908 -0.01429 -0.31665 -0.49233 -0.24962 0.43267 -0.13448 0.61614 -0.32199 0.27858 -0.23747 -0.37282 0.13514 -0.23014 0.11245 -0.17654 0.10651 0.14422 0.04373 0.39887 -0.24875 0.16780 0.13598 -0.14608 0.13613 -0.62198 -0.60746 1.57558 1.58674 -0.34399 -0.80865 -0.84549 -0.02652 0.90909 -0.55457 0.07627 0.12925 0.12505 -0.16896 0.18803 0.35569 0.32472 0.36464 0.22528 0.18638 0.02179 -0.13204 0.46996 0.28547 0.17114 0.26876 0.55831 0.09362 -0.04274 0.11731 0.74291 -0.46934 0.69258 1.69369 -0.66692 -2.49130 -2.05349 0.46687 -0.00683 -0.05590 -0.09751 0.10639 -0.34261 -0.05832 -0.35000 0.46788 0.45450 -0.16689 -0.06868 -0.21763 0.10520 -0.05717 -0.15920 -0.02149 -0.14412 0.13108 -0.40081 -0.59460 0.46247 -0.04863 -0.32172 0.31431 0.41467 -0.15743 -0.10657 -0.13650 -0.33729 -0.06078 -0.60473 -0.41184 -0.18249 -0.18606 0.08679 0.23044 0.56206 0.19093 -0.35289 0.74696 -0.98204 1.08263 0.22038 -0.99168 0.94666 0.02939 1.09559 -0.49667 1.29242 -0.46609 0.51397 -0.44690 0.87329 -0.76513 0.68050 1.36349 -0.14893 2.50687 0.38152 -0.31192 0.20402 0.09479 -0.40321 -0.75742 -1.59755 -0.57561 -1.03240 -0.20066 0.00007 0.01889 0.00980 -0.05646 -0.09699 -0.00196 0.00424 -0.00069 -0.00132 0.01049 -0.04348 0.08983 -0.08717 -0.00510 0.01158 -0.00768 0.00481 0.05388 0.00397 -0.00536 -0.01016 -0.00025 -0.03128 -0.00007 -0.00540 0.00732 -0.01100 1 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 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 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 0.74958 1.22049 0.89752 1.08256 0.82931 0.24764 1.97636 1.97583 1.96809 0.00894 0.00936 0.01413 0.47414 0.46470 0.34438 0.13582 0.08985 0.08648 1.13220 0.85976 0.91612 0.95746 1.15467 1.27160 1.05088 0.50268 0.57904 0.37654 1.15949 0.83082 0.83197 0.76744 0.99217 0.98454 1.00369 0.18025 0.16062 0.18234 1.15932 0.83101 0.82206 0.73510 0.89619 1.23710 0.89595 0.04510 0.40876 0.03444 1.17429 0.81416 0.69298 0.77464 0.89257 0.86353 0.88419 0.19217 0.07522 0.21382 1.17426 0.81425 0.70509 0.82858 0.80044 0.93065 0.93594 0.09859 0.24487 0.24811 1.17432 0.81420 0.72007 0.64424 0.85436 0.91470 0.87616 0.05330 0.18743 0.14886 1.17431 0.81422 0.72009 0.64398 0.88420 0.84980 0.91418 0.11052 0.07943 0.18962 1.17441 0.81400 0.73957 0.64676 0.80249 0.96804 0.83463 0.05698 0.19973 0.12837 1.17440 0.81402 0.73870 0.64431 0.92368 0.95275 0.73150 0.13535 0.17771 0.05903 1.17426 0.81414 0.72583 0.67658 0.90914 0.90295 0.84688 0.11370 0.16628 0.09878 1.17430 0.81418 0.73069 0.64097 0.82782 0.92190 0.89574 0.05806 0.18589 0.13867 1.17430 0.81423 0.72248 0.63370 0.86487 0.87091 0.91730 0.11071 0.08870 0.21033 1.17430 0.81423 0.72184 0.63312 0.84789 0.91272 0.89234 0.06175 0.18606 0.16218 1.17430 0.81429 0.72317 0.62185 0.90164 0.85974 0.89348 0.15846 0.07956 0.15765 1.17438 0.81399 0.72721 0.64456 0.78669 0.93843 0.87707 0.15769 0.07002 -0.04558 1.17428 0.81423 0.73752 0.70337 0.93411 0.76186 0.97974 0.17759 0.06682 0.20813 1.17431 0.81420 0.73950 0.70171 0.84663 0.85701 0.96627 0.12508 0.12911 0.18706 1.17441 0.81400 0.75216 0.56250 0.79210 0.91297 0.89501 0.23251 0.04586 0.15850 1.17442 0.81403 0.75355 0.54761 0.78147 0.91089 0.90717 0.22951 -0.00980 0.22375 1.17443 0.81412 0.75605 0.52888 0.78485 0.90873 0.90651 0.19665 0.01827 0.14268 1.17442 0.81412 0.75462 0.52880 0.78845 0.91460 0.89852 0.22964 0.04359 0.08807 1.17444 0.81414 0.75735 0.54497 0.77705 0.93712 0.88226 0.18374 0.14556 0.01495 0.50838 0.25674 0.50608 0.24949 0.50826 0.25091 0.51325 0.30988 0.51384 0.26002 0.51681 0.28833 0.51259 0.28190 0.51070 0.23251 0.50906 0.21229 0.50860 0.21394 0.51069 0.23648 0.49435 0.15143 0.51019 0.27875 0.50941 0.28374 0.50955 0.23109 0.51415 0.27186 0.51271 0.28766 0.51288 0.29086 0.51424 0.27569 0.51444 0.26875 0.51295 0.29560 0.50854 0.21560 0.50748 0.23088 0.50753 0.23246 0.50699 0.23093 0.50732 0.22353 0.50713 0.23189 0.47315 0.14784 0.51752 0.25472 0.51599 0.24216 0.51468 0.24505 0.51546 0.24945 0.51451 0.24280 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 Si O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 1.424803 -0.800975 -0.093343 -0.065028 -0.577591 -0.780783 -0.387620 -0.380365 -0.364987 -0.351446 -0.428542 -0.388225 -0.407514 -0.406425 -0.384145 -0.144450 -0.557642 -0.540883 -0.340035 -0.332595 -0.231159 -0.234838 -0.231578 0.234875 0.244428 0.240831 0.176879 0.226138 0.194856 0.205514 0.256793 0.278646 0.277458 0.252835 0.354223 0.211056 0.206846 0.259361 0.213990 0.199634 0.196261 0.210067 0.216809 0.191456 0.275860 0.261646 0.260013 0.262079 0.269153 0.260988 0.379009 0.227755 0.241853 0.240276 0.235081 0.242695 1.00000 -6.03513685e+00 -1.11225733e+00 2.12172332e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -15.3398 -2.8271 0.5393 15.6074 -41.7200 -128.1017 -130.6452 10.1229 -6.8792 -0.7835 58.4357 -27.9461 -30.4896 10.1229 -6.8792 -0.7835 -451.7418 89.0108 14.6507 -37.8915 -70.1942 39.5351 -19.0392 22.7865 -5.9817 -7.1140 -6399.3297 -3226.3037 -893.7915 416.3584 -28.7684 208.4882 42.3715 128.6931 76.5292 -1968.0771 -1528.1777 -724.6464 10.4591 -9.1167 96.2691 0 -1216.4202737 3.489E-9 9.781E-6 43.4455049,-20.7772352,-22.6682696,7.5260986,-5.114518,-0.5825032 C01 [X(C19H33N2O1Si1)] -5.9530297 -0.8262204 0.2077562 @ 0.000024284 -0.000005305 0.000025377 -0.000037163 0.000028075 0.000016033 0.000021591 0.000004754 0.000003540 0.000010203 0.000024281 -0.000013985 0.000016520 0.000010022 0.000013334 -0.000014059 -0.000030929 -0.000016412 0.000000505 -0.000017979 0.000001622 -0.000009212 -0.000009282 -0.000012014 -0.000020323 0.000002822 0.000007200 -0.000010161 0.000008048 0.000005194 0.000026022 -0.000038728 0.000015699 -0.000002168 0.000002468 -0.000017417 0.000004036 -0.000014021 -0.000004787 -0.000003128 -0.000001988 0.000001284 -0.000011267 0.000002590 0.000002222 0.000003681 -0.000003771 -0.000026426 -0.000008430 -0.000007314 -0.000004237 -0.000000276 0.000011008 -0.000003896 -0.000006835 0.000007554 0.000018329 -0.000010984 0.000008644 0.000014388 -0.000005647 -0.000000579 0.000004933 0.000008500 -0.000008766 0.000000402 0.000008135 -0.000005061 0.000003721 -0.000012544 0.000005284 0.000002265 -0.000007027 0.000009821 -0.000009887 0.000002659 0.000008852 0.000001803 -0.000003871 -0.000002448 -0.000008441 0.000003516 -0.000005557 -0.000001462 0.000002074 0.000000482 -0.000000814 -0.000000636 -0.000001956 -0.000000299 -0.000003375 0.000000725 -0.000005193 0.000005658 -0.000004257 -0.000001531 0.000008222 0.000003827 -0.000001875 0.000000833 0.000004471 0.000005648 -0.000008005 0.000015683 -0.000000944 -0.000009240 0.000007027 -0.000009357 0.000000474 0.000008319 0.000001327 0.000001543 0.000000696 0.000001894 -0.000002757 -0.000006630 0.000001411 0.000000474 -0.000004607 0.000002726 -0.000000798 -0.000002782 -0.000000715 -0.000002258 0.000000279 -0.000000498 -0.000001815 -0.000003631 -0.000002305 0.000000500 -0.000005878 -0.000005141 -0.000001731 0.000005498 -0.000001408 -0.000001623 0.000003393 -0.000004767 0.000001525 0.000005010 -0.000001004 0.000002701 0.000002969 -0.000002459 0.000001199 -0.000000103 0.000000523 0.000001051 0.000003735 0.000000118 0.000015470 -0.000007301 -0.000007927 0.000006577 0.000000591 0.000001358 0.000005637 -0.000004329 -0.000001866 0.000004602 -0.000000535 0.000007078 0.000003903 -0.000001845 0.000002009 0.000003239 -0.000001347 0.000005629 300.3015999999998 AuxInfo=1/0/N:17,18,23,15,21,22,13,14,19,20,7,8,11,12,9,10,6,16,5,4,3,2,1/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:3.3,5.3,6.3,9.3,10.3,18.3,21.4/rA:56SiON4NCCCCCCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1;s1s4;s5;s5;s3;s3;s4s9;s4s10;s7;s8;s13s14;s1;s3;s3;s16;s16;s19;s20;s21s22;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s17;s18;s18;s18;s2;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000130169 EM64L-G09RevD.01 4-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C19H33N2OSi)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 300.3015999999998 1 1 AuxInfo=1/0/N:17,18,23,15,21,22,13,14,19,20,7,8,11,12,9,10,6,16,5,4,3,2,1/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:3.3,5.3,6.3,9.3,10.3,18.3,21.4/rA:56SiON4NCCCCCCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1;s1s4;s5;s5;s3;s3;s4s9;s4s10;s7;s8;s13s14;s1;s3;s3;s16;s16;s19;s20;s21s22;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s17;s18;s18;s18;s2;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21915.inp" -scrdir="/scratch/" chk=000130169-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 000130169 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 28 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000432 0.000093 0.087729 0.023152 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.488493e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2193.2241286804 304 696 304 91 91 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 56 56 56 1.00e+00 60 F C19H33N2OSi(1+) 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 0 300.3015999999998 AuxInfo=1/0/N:17,18,23,15,21,22,13,14,19,20,7,8,11,12,9,10,6,16,5,4,3,2,1/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:3.3,5.3,6.3,9.3,10.3,18.3,21.4/rA:56SiON4NCCCCCCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1;s1s4;s5;s5;s3;s3;s4s9;s4s10;s7;s8;s13s14;s1;s3;s3;s16;s16;s19;s20;s21s22;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s17;s18;s18;s18;s2;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3256315 0.1375716 0.1088934 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= 21736 NPrTT= 106611 LenC2= 18724 LenP2D= 56250. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 1.11D-03 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 289 289 290 291 291 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1215.91116550730 -1216.01355188470 -0.102386377393 -1216.38934323143 -0.375791346735 -1216.40819849570 -0.018855264271 -1216.41867512611 -0.010476630411 -1216.41973180623 -0.001056680119 -1216.41983594344 -0.000104137205 -1216.41985117110 -0.000015227666 -1216.42016084827 -0.000309677167 -1216.42016633491 -0.000005486642 -1216.42016532329 0.000001011623 -1216.42016679775 -0.000001474458 -1216.42016682502 -0.000000027271 -1216.42016682616 -0.000000001142 -1216.42016682630 -0.000000000139 -1216.42016682635 -0.000000000046 -1216.42016683 16 1.210448828420e+03 -7.209307201466e+03 2.589214077539e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 300070 IEndB= 300070 NGot= 939524096 MDV= 939333387 LenX= 939333387 LenY= 939240530 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= 56. Will process 57 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 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= 939523228 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= 750000000 NMat= 171 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= 171 NMatS0= 171 NMatT0= 0 NMatD0= 171 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 1.94D-14 1.00D-09 XBig12= 3.14D+02 7.21D+00. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 1.94D-14 1.00D-09 XBig12= 3.64D+01 1.32D+00. 168 vectors produced by pass 2 Test12= 1.94D-14 1.00D-09 XBig12= 1.55D-01 4.11D-02. 168 vectors produced by pass 3 Test12= 1.94D-14 1.00D-09 XBig12= 2.82D-05 5.01D-04. 75 vectors produced by pass 4 Test12= 1.94D-14 1.00D-09 XBig12= 4.80D-09 4.39D-06. 4 vectors produced by pass 5 Test12= 1.94D-14 1.00D-09 XBig12= 2.39D-13 4.86D-08. 2 vectors produced by pass 6 Test12= 1.94D-14 1.00D-09 XBig12= 7.10D-16 2.02D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 753 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 235.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 258.982 13.207 247.667 -12.455 1.244 199.708 354.939 20.222 417.837 -42.432 11.989 388.173 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9948.800S Tue Jul 4 18:49:01 2017 -65.55645 -18.84091 -14.26970 -14.11618 -10.09214 -10.09103 -10.08919 -10.08765 -10.06039 -10.04477 -10.01246 -9.98931 -9.98777 -9.98630 -9.98600 -9.98529 -9.98047 -9.97228 -9.96902 -9.96859 -9.95532 -9.95463 -9.95115 -5.17554 -3.58853 -3.58507 -3.58426 -1.07261 -0.98565 -0.96603 -0.85177 -0.85071 -0.82988 -0.82494 -0.81906 -0.75749 -0.75325 -0.74985 -0.73722 -0.73662 -0.73543 -0.70341 -0.64846 -0.62748 -0.62286 -0.61905 -0.61364 -0.60983 -0.60058 -0.59234 -0.57616 -0.56509 -0.56205 -0.55351 -0.54107 -0.53781 -0.52307 -0.51320 -0.50873 -0.50418 -0.50224 -0.49718 -0.48928 -0.48249 -0.47679 -0.46849 -0.46377 -0.46083 -0.45720 -0.45340 -0.45144 -0.44539 -0.44343 -0.43382 -0.41663 -0.40889 -0.40267 -0.39955 -0.38625 -0.37953 -0.37741 -0.36828 -0.36668 -0.35615 -0.34008 -0.33667 -0.32783 -0.31227 -0.30690 -0.30274 -0.28104 -0.12822 -0.12313 -0.11944 -0.08076 -0.07630 -0.07000 -0.06763 -0.06705 -0.05190 -0.03901 -0.02596 -0.02210 -0.01919 -0.01283 -0.01158 -0.00930 0.00341 0.00827 0.01355 0.01706 0.02069 0.02364 0.02552 0.02977 0.03213 0.03535 0.03973 0.04642 0.04755 0.05298 0.05516 0.06012 0.06180 0.06450 0.07061 0.07388 0.07910 0.08282 0.08596 0.09190 0.09438 0.09854 0.10184 0.10271 0.10649 0.11107 0.12089 0.12644 0.12761 0.12889 0.13490 0.13930 0.14225 0.14293 0.14552 0.15613 0.15954 0.16128 0.16169 0.16887 0.17165 0.17528 0.18046 0.18592 0.18941 0.19721 0.20058 0.20846 0.21024 0.21589 0.22750 0.23669 0.24051 0.24596 0.24948 0.25331 0.26359 0.26457 0.26726 0.27856 0.28031 0.28386 0.28866 0.29099 0.29229 0.30367 0.30520 0.31015 0.31393 0.32035 0.33160 0.33370 0.34361 0.34600 0.35029 0.35930 0.36793 0.37236 0.37532 0.38061 0.38492 0.39537 0.40439 0.41736 0.42447 0.43430 0.44205 0.44805 0.47476 0.49063 0.49897 0.50600 0.51604 0.52564 0.53512 0.54285 0.54542 0.57069 0.59128 0.61353 0.62100 0.64255 0.64681 0.66977 0.67597 0.69375 0.70592 0.72381 0.73296 0.75216 0.76494 0.77220 0.77932 0.78435 0.80111 0.81013 0.81592 0.83220 0.84077 0.84812 0.86163 0.87578 0.87743 0.89298 0.89510 0.90328 0.90803 0.91458 0.91851 0.92725 0.94118 0.95373 0.95925 0.96347 0.98501 0.98893 1.00568 1.02551 1.03987 1.04162 1.04923 1.05106 1.05967 1.06985 1.08278 1.08400 1.09453 1.10125 1.10350 1.11905 1.12528 1.16135 1.16992 1.18564 1.18815 1.20675 1.25436 1.26078 1.29304 1.34501 1.36287 1.38063 1.41080 1.41301 1.44362 1.58574 4.96009 4.99831 5.11018 5.58967 22.28184 22.32598 22.41569 22.42359 22.42548 22.42847 22.47052 22.47845 22.47994 22.51319 22.53369 22.53935 22.54437 22.57738 22.59859 22.60192 22.61779 22.62582 22.69997 31.30155 31.41607 41.42682 142.95490 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 Si O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 1.425570 -0.801167 -0.093160 -0.065161 -0.577527 -0.780755 -0.387606 -0.380457 -0.365154 -0.351299 -0.428540 -0.388384 -0.407425 -0.406463 -0.384252 -0.144877 -0.557628 -0.540896 -0.340043 -0.332408 -0.231146 -0.234850 -0.231572 0.234851 0.244396 0.240787 0.176855 0.226111 0.194855 0.205496 0.256813 0.278671 0.277420 0.252778 0.354258 0.211078 0.206857 0.259418 0.213977 0.199618 0.196281 0.210076 0.216822 0.191485 0.275822 0.261644 0.259989 0.262082 0.269137 0.260986 0.378998 0.227765 0.241815 0.240275 0.235088 0.242698 1.00000 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 Si O N N C C C C C C C C C C C C C C C C C C C 1.425570 -0.422169 -0.093160 -0.065161 -0.342676 -0.295572 0.015360 0.019894 0.170330 0.178898 0.136796 0.077890 0.006170 -0.000106 0.024056 -0.144877 0.239827 0.251309 -0.112279 -0.090593 0.009129 0.000238 0.011126 1.00000 5.90139286e+00 -1.15308881e+00 8.55286396e-02 2.58982341e+02 1.32068716e+01 2.47666965e+02 -1.24549983e+01 1.24393409e+00 1.99708238e+02 -16.2948 -8.0597 -3.1752 -0.0016 -0.0010 0.0008 6.5314 17.2047 19.7019 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -13.3115 16.2940 19.5791 28.8843 42.7943 48.0134 71.1918 103.7060 122.7742 128.4625 168.3816 179.8861 189.0752 201.8508 214.6090 224.2626 233.0402 240.6979 251.8461 268.0365 284.5534 306.2627 319.2014 327.9558 337.6243 374.9266 395.7598 401.3254 404.1884 426.1612 429.3485 435.4805 447.1728 462.9902 480.1763 491.8704 520.3239 599.4766 614.9588 650.9941 677.2127 693.0504 707.3254 712.4110 736.3164 753.7435 764.7525 784.2219 787.5204 806.5765 820.4185 843.6452 866.7336 878.8519 884.7294 886.4273 887.5256 895.1834 909.6520 930.3720 951.7509 984.1604 987.0531 993.0282 997.0772 999.3494 1006.6927 1023.3213 1031.9218 1044.5128 1046.1138 1048.9160 1063.4590 1067.5384 1074.8522 1097.9346 1099.3213 1106.5901 1110.0805 1127.4551 1142.8859 1174.1928 1176.4466 1176.5594 1182.5006 1189.6503 1196.0555 1206.9734 1208.3431 1248.1837 1253.2199 1263.8795 1267.3914 1269.9540 1289.8197 1297.0708 1305.5473 1308.5761 1311.2982 1320.8467 1334.2970 1336.7771 1344.1012 1346.7060 1354.5483 1359.8116 1366.2868 1370.2362 1405.7562 1418.8727 1419.7505 1434.1638 1437.5135 1442.8877 1451.6752 1459.4292 1460.8581 1461.9412 1463.2852 1468.6250 1469.2531 1471.5127 1473.3412 1475.1609 1478.1601 1488.5872 1493.7473 1576.9701 1597.0483 2847.1300 2855.7874 2904.3539 2934.5921 2943.8751 2956.6404 2969.4078 2970.6829 2973.0080 2991.2084 3014.2895 3019.6114 3020.0358 3022.6975 3025.8317 3027.6903 3030.9416 3034.9546 3037.0886 3047.5083 3049.9073 3106.3206 3107.7948 3110.0291 3112.6813 3133.9344 3134.8160 3139.1397 3142.4252 3145.5554 3154.3303 3164.5535 3679.0992 4.2672 2.9544 3.3638 3.5183 4.1749 3.9164 4.1589 3.2369 3.7365 3.9701 1.0874 4.1425 3.4925 4.0952 2.8857 2.3029 1.9532 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