Gaussian 09 GINC-KIMIK2073 CBGUSER 000134580 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 324.2442999999998 0 1 AuxInfo=1/0/N:24,26,19,15,18,14,13,12,21,11,17,9,22,20,25,16,23,6,8,5,7,10,4,1,3,2/CRV:5.3,13.3,14.3,15.3,16.3,17.3,24.1,25.1/rA:58O1OO1CCCCCCCCCCCCC3CC3CC3CC3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4;s4;s7;s7s9;s5;s8s12;s6;s4;s10;s10;s14s16;s10;s1s8;s17;s16;s2s21s22;s20;s2s3;s25;s5;s6;s7;s8;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s17;s17;s18;s19;s19;s19;s21;s21;s22;s24;s24;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20645.inp" -scrdir="/scratch/" chk=000134580.chk nprocshared=4 mem=3GB #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 000134580 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 17 17 17 18 19 19 19 20 21 21 21 22 22 24 24 24 25 26 26 26 20 23 25 25 5 8 9 15 6 12 27 7 14 28 10 11 29 13 20 30 11 31 32 16 17 19 33 34 13 35 36 37 38 18 39 40 41 42 43 18 22 21 44 45 46 47 48 49 24 23 50 51 23 52 53 54 55 26 56 57 58 1.23 1.3798 1.3716 1.2244 1.5422 1.5447 1.5346 1.5509 1.5317 1.5248 1.1034 1.559 1.5364 1.0952 1.5775 1.5532 1.1024 1.5433 1.4972 1.0989 1.5387 1.0977 1.0953 1.5358 1.5556 1.5504 1.094 1.0957 1.5395 1.0946 1.0957 1.0949 1.0965 1.497 1.0968 1.0974 1.0946 1.0962 1.0931 1.3447 1.4563 1.5345 1.0992 1.0962 1.0883 1.0942 1.0948 1.096 1.5048 1.5 1.0966 1.0965 1.3401 1.0872 1.0929 1.0908 1.0939 1.5006 1.093 1.0928 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 23 5 5 5 8 8 9 4 4 4 6 6 12 5 5 5 7 7 14 6 6 6 10 10 11 4 4 4 13 13 20 4 4 4 11 11 31 7 7 7 16 16 17 7 7 7 9 9 33 5 5 5 13 13 35 8 8 8 12 12 37 6 6 6 18 18 39 4 4 4 41 41 42 10 10 18 10 10 10 21 21 44 14 14 16 10 10 10 47 47 48 1 1 8 17 17 17 23 23 50 16 16 23 2 2 21 20 20 20 53 53 54 2 2 3 25 25 25 56 56 57 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 26 26 26 25 8 9 15 9 15 15 6 12 27 12 27 27 7 14 28 14 28 28 10 11 29 11 29 29 13 20 30 20 30 30 11 31 32 31 32 32 16 17 19 17 19 19 9 33 34 33 34 34 13 35 36 35 36 36 12 37 38 37 38 38 18 39 40 39 40 40 41 42 43 42 43 43 18 22 22 21 44 45 44 45 45 16 46 46 47 48 49 48 49 49 8 24 24 23 50 51 50 51 51 23 52 52 21 22 22 53 54 55 54 55 55 3 26 26 56 57 58 57 58 58 114.0419 99.2976 107.542 113.8856 114.806 111.0702 109.9245 113.2159 103.5207 108.1371 118.8622 106.4956 106.0488 109.4016 111.0112 108.8381 110.7776 109.5565 107.2043 111.0877 112.5075 106.2001 114.1189 106.8883 105.3844 104.2738 114.3799 110.3078 112.4099 107.3749 107.8862 111.5573 110.2361 110.8246 108.6953 108.8518 106.5199 110.0072 109.3826 111.4279 108.5778 108.2044 109.1855 113.8008 110.5473 109.7112 108.5914 107.6877 106.1849 103.7234 112.165 111.4896 111.3442 110.5423 107.6107 106.3829 114.1695 109.6623 109.7785 110.2357 106.6266 114.3848 109.0865 110.2661 108.8153 107.3739 106.6183 112.5184 110.7153 112.7593 107.3087 106.6795 106.4987 122.7007 117.6002 119.6732 113.6023 109.288 110.9948 108.3108 108.0336 106.3226 124.7216 115.3268 119.8956 112.1905 111.5348 112.2221 107.846 106.2283 106.467 121.6401 121.6335 116.7263 112.494 108.5708 109.837 109.843 109.188 106.7429 123.0321 117.8532 119.1088 114.4961 122.368 123.1196 109.8527 110.2742 109.3904 110.2994 108.3382 108.6453 127.4406 108.9757 123.5816 109.8424 109.8152 109.3632 110.6804 108.4755 108.6298 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 25 25 23 23 8 8 8 9 9 9 15 15 15 5 5 5 9 9 9 15 15 15 5 5 5 8 8 8 15 15 15 5 5 5 8 8 8 9 9 9 4 4 4 12 12 12 27 27 27 4 4 4 6 6 6 27 27 27 5 5 5 14 14 14 28 28 28 5 5 5 7 7 7 28 28 28 6 6 6 11 11 11 29 29 29 6 6 6 10 10 10 29 29 29 4 4 4 20 20 20 30 30 30 4 4 13 13 30 30 4 4 4 31 31 31 32 32 32 7 7 17 17 19 19 7 7 7 16 16 16 19 19 19 7 7 7 16 16 16 17 17 17 5 5 5 35 35 35 36 36 36 6 6 39 39 40 40 10 10 22 22 10 10 18 18 10 10 10 44 44 44 45 45 45 1 1 1 8 8 8 17 17 50 50 51 51 16 16 52 52 2 2 2 3 3 3 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 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 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 25 25 25 25 25 25 23 23 25 25 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 20 20 20 20 20 20 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 18 22 22 22 22 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 21 22 3 26 6 12 27 6 12 27 6 12 27 13 20 30 13 20 30 13 20 30 11 31 32 11 31 32 11 31 32 41 42 43 41 42 43 41 42 43 7 14 28 7 14 28 7 14 28 13 35 36 13 35 36 13 35 36 10 11 29 10 11 29 10 11 29 18 39 40 18 39 40 18 39 40 16 17 19 16 17 19 16 17 19 9 33 34 9 33 34 9 33 34 12 37 38 12 37 38 12 37 38 1 24 1 24 1 24 7 33 34 7 33 34 7 33 34 18 22 18 22 18 22 21 44 45 21 44 45 21 44 45 47 48 49 47 48 49 47 48 49 8 37 38 8 37 38 8 37 38 16 46 16 46 16 46 14 46 14 46 23 52 23 52 23 50 51 23 50 51 23 50 51 53 54 55 53 54 55 2 22 2 22 2 22 2 21 2 21 56 57 58 56 57 58 -91.4257 90.0023 -0.0163 179.4649 177.7008 47.6589 -64.5491 -62.4568 167.5013 55.2934 59.607 -70.4349 177.3571 -40.2909 -163.4649 74.7147 -154.6294 82.1966 -39.6238 79.8928 -43.2812 -165.1016 57.564 -63.2967 179.0286 167.0007 46.1399 -71.5348 -66.9271 172.2121 54.5374 62.9302 -176.9954 -57.7919 -48.168 71.9064 -168.8901 -176.3298 -56.2554 62.9481 58.3242 -179.1175 -61.3542 -179.8802 -57.3218 60.4414 -60.3794 62.1789 179.9422 -36.4788 -156.747 82.4904 -163.0252 76.7066 -44.0559 77.2446 -43.0236 -163.7862 -178.6343 -49.2988 65.4997 58.6681 -171.9964 -57.1979 -59.3988 69.9367 -175.2649 -160.1782 77.7111 -39.056 -38.4203 -160.531 82.7018 81.0697 -41.041 -157.8082 -48.8459 -168.024 71.1581 -177.3209 63.501 -57.317 66.5944 -52.5836 -173.4016 48.0155 -74.4946 168.7301 175.7667 53.2566 -63.5187 -67.2767 170.2132 53.4379 18.9705 -102.2634 138.1725 143.4172 22.1834 -97.3808 -98.0846 140.6816 21.1174 88.1467 -91.9637 -30.5186 149.371 -148.7157 31.174 -52.6427 70.9364 -174.4847 69.1135 -167.3075 -52.7286 -175.2449 -51.6658 62.9131 21.1534 -156.9879 140.8223 -37.3191 -100.7861 81.0725 173.438 52.3635 -64.5878 53.3798 -67.6947 175.354 -64.3896 174.5359 57.5846 -53.484 67.6321 -173.0009 67.5787 -171.3052 -51.9382 -174.4173 -53.3012 66.0658 10.6011 134.6042 -108.2256 131.4242 -104.5726 12.5975 -109.0169 14.9862 132.1564 10.4361 -172.3 132.6948 -50.0413 -112.269 64.9949 -1.7001 -178.8473 176.4041 -0.7431 10.8609 -170.0248 -167.339 11.7753 -42.7564 -164.539 79.0841 78.8642 -42.9184 -159.2953 -166.3599 71.8574 -44.5194 124.9842 -113.2409 6.1875 -54.9055 66.8694 -173.7022 -164.1517 14.4082 -43.0946 135.4653 73.6401 -107.8 -179.6297 1.9219 1.2666 -177.1818 59.7804 -62.1643 178.722 -120.7141 117.3413 -1.7724 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 348 348 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 58 58 58 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= 24310 NPrTT= 121920 LenC2= 20198 LenP2D= 62617. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 6.75D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 348 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00027 0.00123 0.00231 0.00238 0.00253 0.00417 0.00436 0.00537 0.00585 0.00598 0.00671 0.00918 0.01086 0.01203 0.01468 0.01573 0.01667 0.01757 0.01851 0.02195 0.02310 0.02337 0.02538 0.02776 0.03078 0.03403 0.03489 0.03640 0.03670 0.03818 0.03921 0.04162 0.04329 0.04356 0.04441 0.04654 0.04688 0.04761 0.04782 0.04835 0.04901 0.05011 0.05153 0.05233 0.05289 0.05380 0.05442 0.05467 0.05492 0.05541 0.05576 0.05681 0.05718 0.05853 0.06117 0.06891 0.06927 0.07020 0.07064 0.07234 0.07283 0.07348 0.07433 0.07965 0.08020 0.08240 0.08329 0.08369 0.08712 0.09144 0.09635 0.10025 0.10494 0.10988 0.11424 0.11841 0.12792 0.13922 0.14063 0.14735 0.15740 0.15833 0.15925 0.15988 0.15999 0.16003 0.16008 0.16021 0.16023 0.16040 0.16054 0.16153 0.16176 0.16349 0.16520 0.16929 0.18326 0.19333 0.19653 0.21192 0.21644 0.21940 0.22843 0.23779 0.24278 0.24735 0.25121 0.25233 0.25856 0.26251 0.26429 0.26844 0.27308 0.27317 0.27584 0.27600 0.28168 0.28444 0.28511 0.28622 0.28841 0.29169 0.29497 0.30147 0.31775 0.31831 0.32333 0.32542 0.33194 0.33433 0.33509 0.33780 0.33840 0.33952 0.33955 0.34032 0.34072 0.34082 0.34106 0.34121 0.34159 0.34170 0.34184 0.34221 0.34240 0.34253 0.34286 0.34291 0.34322 0.34347 0.34367 0.34378 0.34431 0.34457 0.34489 0.34504 0.34611 0.34874 0.35049 0.35177 0.35960 0.37165 0.46017 0.50114 0.53586 0.54675 0.88707 0.92380 RFO step: Lambda=-3.42913460D-08. 1 2 3 0.00120695 0.00000231 0.00000000 0.00000218 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 2.38559 2.72193 2.67118 2.35827 2.95322 3.00160 2.92328 2.93257 2.91462 2.92289 2.10934 2.95483 2.92593 2.09559 2.97486 2.94040 2.10839 2.95824 2.89082 2.09750 2.93568 2.09962 2.09493 2.91293 2.95523 2.94853 2.09043 2.09109 2.95878 2.08693 2.09136 2.08570 2.08775 2.85117 2.09590 2.10586 2.08448 2.08945 2.08493 2.58580 2.77464 2.92662 2.09494 2.08906 2.08025 2.08641 2.08919 2.08559 2.88208 2.85140 2.09416 2.09019 2.57351 2.07281 2.09428 2.08774 2.08123 2.85874 2.08430 2.08725 2.07740 2.09601 1.72804 1.87636 1.97482 2.02316 1.91813 1.93552 1.99295 1.81705 1.84254 2.07979 1.85083 1.86457 1.91280 1.93028 1.90366 1.93402 1.90049 1.88189 1.95098 1.95232 1.85156 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0.00001 -0.00005 -0.00002 -0.00001 -0.00007 -0.00004 0.00005 -0.00001 0.00002 -0.00021 -0.00024 -0.00020 -0.00023 -0.00026 -0.00022 -0.00025 -0.00029 -0.00024 0.00022 0.00026 0.00028 0.00024 0.00028 0.00030 0.00023 0.00028 0.00029 -0.00010 -0.00011 -0.00004 -0.00012 -0.00013 -0.00006 -0.00011 -0.00012 -0.00005 0.00079 0.00097 0.00106 0.00068 0.00087 0.00096 0.00090 0.00108 0.00118 -0.00114 -0.00096 -0.00096 -0.00078 -0.00107 -0.00088 0.00015 0.00014 0.00011 0.00015 0.00014 0.00011 0.00013 0.00013 0.00009 -0.00022 -0.00006 -0.00023 -0.00007 -0.00023 -0.00007 0.00027 0.00024 0.00023 0.00023 0.00020 0.00020 0.00021 0.00018 0.00018 0.00048 0.00044 0.00046 0.00055 0.00051 0.00053 0.00051 0.00047 0.00049 -0.00078 -0.00102 -0.00101 -0.00092 -0.00117 -0.00115 -0.00099 -0.00123 -0.00122 0.00025 0.00022 0.00025 0.00022 0.00026 0.00023 0.00000 0.00002 -0.00017 -0.00014 -0.00005 -0.00010 0.00011 0.00006 -0.00028 -0.00034 -0.00028 -0.00030 -0.00036 -0.00029 -0.00024 -0.00030 -0.00023 0.00539 0.00514 0.00466 0.00520 0.00496 0.00448 0.00036 0.00016 0.00045 0.00026 0.00042 0.00022 -0.00017 0.00001 -0.00012 0.00006 -0.00509 -0.00514 -0.00464 -0.00538 -0.00542 -0.00493 2.38564 2.72180 2.67101 2.35832 2.95327 3.00162 2.92330 2.93250 2.91455 2.92291 2.10933 2.95485 2.92593 2.09559 2.97486 2.94040 2.10838 2.95822 2.89079 2.09746 2.93565 2.09961 2.09493 2.91294 2.95525 2.94854 2.09043 2.09109 2.95873 2.08694 2.09135 2.08571 2.08773 2.85110 2.09590 2.10587 2.08446 2.08943 2.08493 2.58581 2.77459 2.92656 2.09494 2.08906 2.08025 2.08641 2.08919 2.08557 2.88191 2.85144 2.09415 2.09018 2.57355 2.07281 2.09423 2.08785 2.08119 2.85869 2.08424 2.08732 2.07740 2.09616 1.72797 1.87636 1.97482 2.02305 1.91824 1.93557 1.99290 1.81708 1.84253 2.07986 1.85085 1.86452 1.91278 1.93032 1.90369 1.93399 1.90051 1.88184 1.95100 1.95233 1.85155 1.97453 1.85518 1.87016 1.81516 1.99566 1.85665 1.98591 1.92468 1.88145 1.93625 1.90549 1.94317 1.90898 1.89799 1.87059 1.91020 1.91748 1.95510 1.87676 1.89446 1.90806 1.98678 1.91620 1.91304 1.89772 1.89091 1.85438 1.81265 1.96124 1.93012 1.95561 1.93675 1.86882 1.86043 1.90884 1.92402 1.95201 1.94671 1.87221 1.98327 1.91738 1.90716 1.92137 1.89397 1.83458 1.95367 1.92775 1.95440 1.86410 1.88493 1.87487 2.14216 2.04662 2.09440 1.97600 1.89378 1.91809 1.90649 1.89311 1.87369 2.17534 2.03763 2.06920 1.94157 1.94345 1.93382 1.89130 1.87067 1.88026 2.13015 2.11165 2.04138 1.92447 1.91774 1.93987 1.91053 1.92035 1.84941 2.13394 2.06971 2.07944 2.06943 2.04384 2.16383 1.90633 1.94196 1.92840 1.86340 1.89710 1.92494 2.15933 1.91037 2.21348 1.92482 1.91874 1.91478 1.87147 1.92323 1.91036 -0.90382 2.35139 -0.09358 3.05103 3.12010 0.82346 -1.13706 -1.05254 2.93401 0.97349 1.09070 -1.20593 3.11673 -0.70288 -2.87898 1.32970 -2.70230 1.40478 -0.66972 1.36939 -0.80672 -2.88122 0.99217 -1.11286 3.10852 2.90534 0.80031 -1.26150 -1.17507 3.00309 0.94128 1.15225 -3.05624 -0.96748 -0.76109 1.31361 -2.88081 -3.02091 -0.94621 1.14255 0.99293 3.13019 -1.08620 -3.12904 -0.99178 1.07502 -1.02826 1.10900 -3.10738 -0.62613 -2.74335 1.45260 -2.87086 1.29511 -0.79213 1.31848 -0.79873 -2.88597 -3.10791 -0.87323 1.16031 1.04020 -3.00830 -0.97476 -1.02682 1.20786 -3.04178 -2.80248 1.31961 -0.68457 -0.67766 -2.83876 1.44024 1.40065 -0.76045 -2.76463 -0.86619 -2.92309 1.23585 -3.08897 1.13730 -0.98694 1.14655 -0.91036 -3.03460 0.88857 -1.24326 3.00923 3.11066 0.97883 -1.05187 -1.13368 3.01768 0.98698 0.34126 -1.77202 2.45674 2.52361 0.41033 -1.64409 -1.64316 2.52674 0.47233 1.58196 -1.56181 -0.50046 2.63896 -2.64080 0.49862 -0.96014 1.18185 -3.09305 1.14281 -2.99838 -0.99009 -3.10285 -0.96086 1.04742 0.38777 -2.75792 2.46998 -0.67571 -1.75086 1.38664 3.09208 0.97260 -1.07132 1.01453 -1.10495 3.13432 -1.03901 3.12470 1.08078 -0.86700 1.24467 -2.94611 1.24416 -2.92735 -0.83495 -2.99664 -0.88497 1.20744 0.16701 2.25250 -1.93394 2.28799 -1.90970 0.18704 -1.90717 0.17832 2.27506 0.20395 -2.98675 2.36287 -0.82782 -1.92131 1.17118 -0.05878 3.13273 3.08701 -0.00466 0.16807 -2.98864 -2.97749 0.14898 -0.81755 -2.92494 1.31685 1.29477 -0.81262 -2.85401 -2.95131 1.22448 -0.81691 1.85856 -2.37186 -0.22743 -1.28088 0.77188 2.91631 -2.74957 0.27001 -0.63786 2.38172 1.38776 -1.87584 3.07946 0.05823 -0.04693 -3.06816 0.88726 -1.17274 3.00878 -2.25120 1.97198 -0.12968 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000006 0.009920 0.001207 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.196339e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 17 17 17 18 19 19 19 20 21 21 21 22 22 24 24 24 25 26 26 26 20 23 25 25 5 8 9 15 6 12 27 7 14 28 10 11 29 13 20 30 11 31 32 16 17 19 33 34 13 35 36 37 38 18 39 40 41 42 43 18 22 21 44 45 46 47 48 49 24 23 50 51 23 52 53 54 55 26 56 57 58 1.2624 1.4404 1.4135 1.2479 1.5628 1.5884 1.5469 1.5518 1.5423 1.5467 1.1162 1.5636 1.5483 1.1089 1.5742 1.556 1.1157 1.5654 1.5298 1.1099 1.5535 1.1111 1.1086 1.5415 1.5638 1.5603 1.1062 1.1066 1.5657 1.1044 1.1067 1.1037 1.1048 1.5088 1.1091 1.1144 1.1031 1.1057 1.1033 1.3683 1.4683 1.5487 1.1086 1.1055 1.1008 1.1041 1.1056 1.1036 1.5251 1.5089 1.1082 1.1061 1.3618 1.0969 1.1082 1.1048 1.1013 1.5128 1.103 1.1045 1.0993 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 23 5 5 5 8 8 9 4 4 4 6 6 12 5 5 5 7 7 14 6 6 6 10 10 11 4 4 4 13 13 20 4 4 4 11 11 31 7 7 7 16 16 17 7 7 7 9 9 33 5 5 5 13 13 35 8 8 8 12 12 37 6 6 6 18 18 39 4 4 4 41 41 42 10 10 18 10 10 10 21 21 44 14 14 16 10 10 10 47 47 48 1 1 8 17 17 17 23 23 50 16 16 23 2 2 21 20 20 20 53 53 54 2 2 3 25 25 25 56 56 57 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 26 26 26 25 8 9 15 9 15 15 6 12 27 12 27 27 7 14 28 14 28 28 10 11 29 11 29 29 13 20 30 20 30 30 11 31 32 31 32 32 16 17 19 17 19 19 9 33 34 33 34 34 13 35 36 35 36 36 12 37 38 37 38 38 18 39 40 39 40 40 41 42 43 42 43 43 18 22 22 21 44 45 44 45 45 16 46 46 47 48 49 48 49 49 8 24 24 23 50 51 50 51 51 23 52 52 21 22 22 53 54 55 54 55 55 3 26 26 56 57 58 57 58 58 120.0922 99.0092 107.5077 113.1489 115.9183 109.9006 110.8972 114.1878 104.1092 105.5699 119.1634 106.0447 106.8317 109.5955 110.5967 109.0714 110.8113 108.8902 107.8243 111.7829 111.8596 106.0864 113.1365 106.2926 107.1511 104.0073 114.343 106.381 113.787 110.2765 107.7882 110.9377 109.1774 111.3354 109.3759 108.7468 107.1782 109.4428 109.8637 112.0216 107.5338 108.5422 109.3229 113.8322 109.7916 109.6093 108.7308 108.3391 106.2506 103.8524 112.3797 110.5796 112.0491 110.9674 107.0784 106.5953 109.3775 110.2321 111.846 111.5275 107.2725 113.6337 109.8587 109.2728 110.0838 108.515 105.1146 111.9357 110.4495 111.9813 106.8053 108.0001 107.4221 122.7373 117.2634 119.9989 113.222 108.5059 109.8984 109.2296 108.4661 107.3541 124.6371 116.7447 118.5605 111.2453 111.351 110.7984 108.3644 107.1804 107.7308 122.0554 120.9839 116.9606 110.2647 109.8742 111.1499 109.4641 110.0255 105.9668 122.2638 118.5821 119.1486 118.5603 117.108 123.9838 109.2018 111.2871 110.4864 106.7776 108.6748 110.3026 123.719 109.4495 126.8312 110.2709 109.9442 109.7076 107.2277 110.1798 109.4746 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 25 25 23 23 8 8 8 9 9 9 15 15 15 5 5 5 9 9 9 15 15 15 5 5 5 8 8 8 15 15 15 5 5 5 8 8 8 9 9 9 4 4 4 12 12 12 27 27 27 4 4 4 6 6 6 27 27 27 5 5 5 14 14 14 28 28 28 5 5 5 7 7 7 28 28 28 6 6 6 11 11 11 29 29 29 6 6 6 10 10 10 29 29 29 4 4 4 20 20 20 30 30 30 4 4 13 13 30 30 4 4 4 31 31 31 32 32 32 7 7 17 17 19 19 7 7 7 16 16 16 19 19 19 7 7 7 16 16 16 17 17 17 5 5 5 35 35 35 36 36 36 6 6 39 39 40 40 10 10 22 22 10 10 18 18 10 10 10 44 44 44 45 45 45 1 1 1 8 8 8 17 17 50 50 51 51 16 16 52 52 2 2 2 3 3 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 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 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 25 25 25 25 25 23 23 25 25 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 20 20 20 20 20 20 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 18 22 22 22 22 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 21 22 3 26 6 12 27 6 12 27 6 12 27 13 20 30 13 20 30 13 20 30 11 31 32 11 31 32 11 31 32 41 42 43 41 42 43 41 42 43 7 14 28 7 14 28 7 14 28 13 35 36 13 35 36 13 35 36 10 11 29 10 11 29 10 11 29 18 39 40 18 39 40 18 39 40 16 17 19 16 17 19 16 17 19 9 33 34 9 33 34 9 33 34 12 37 38 12 37 38 12 37 38 1 24 1 24 1 24 7 33 34 7 33 34 7 33 34 18 22 18 22 18 22 21 44 45 21 44 45 21 44 45 47 48 49 47 48 49 47 48 49 8 37 38 8 37 38 8 37 38 16 46 16 46 16 46 14 46 14 46 23 52 23 52 23 50 51 23 50 51 23 50 51 53 54 55 53 54 55 2 22 2 22 2 22 2 21 2 21 56 57 58 56 57 -51.855 134.6445 -5.3393 174.849 178.7659 47.182 -65.1504 -60.2996 168.1166 55.7842 62.4956 -69.0882 178.5793 -40.245 -164.9343 76.2176 -154.8087 80.5021 -38.3461 78.4865 -46.2027 -165.0508 56.8495 -63.7585 178.1064 166.4743 45.8663 -72.2688 -67.3227 172.0693 53.9342 66.0405 -175.09 -55.4131 -43.5864 75.2831 -165.04 -173.0654 -54.1959 65.4811 56.882 179.3394 -62.2415 -179.2917 -56.8343 61.5848 -58.9254 63.532 -178.049 -35.9025 -157.213 83.193 -164.5164 74.1731 -45.421 75.5168 -45.7937 -165.3877 -178.071 -50.0291 66.4824 59.5994 -172.3587 -55.8471 -58.8359 69.206 -174.2824 -160.5584 75.6219 -39.2119 -38.8142 -162.6339 82.5323 80.2657 -43.554 -158.3878 -49.6413 -167.4959 70.7929 -176.9989 65.1466 -56.5646 65.6791 -52.1754 -173.8866 50.9169 -71.2273 172.4183 178.2342 56.0901 -60.2644 -64.9485 172.9074 56.5529 19.5075 -101.5851 140.7 144.5531 23.4605 -94.2544 -94.1977 144.7097 26.9948 90.7047 -89.4302 -28.6192 151.246 -151.2455 28.6197 -55.0205 67.7069 -177.2248 65.4699 -171.8027 -56.7344 -177.788 -55.0606 60.0077 22.2302 -158.0134 141.5325 -38.7111 -100.304 79.4523 177.148 55.7124 -61.3953 58.1151 -63.3206 179.5717 -59.5428 179.0215 61.9138 -49.703 71.2892 -168.8258 71.2534 -167.7544 -47.8694 -171.7238 -50.7316 69.1533 9.6139 129.1173 -110.749 131.1453 -109.3512 10.7825 -109.2158 10.2877 130.4214 11.6709 -171.1407 135.3682 -47.4434 -110.0979 67.0905 -3.3675 179.4912 176.8825 -0.2588 9.6327 -171.2308 -170.6039 8.5326 -46.8259 -167.5671 75.4661 74.202 -46.5392 -163.5061 -169.0843 70.1745 -46.7924 106.1792 -136.1921 -13.2976 -73.6875 43.9413 166.8358 -157.5592 15.4611 -36.5727 136.4476 79.489 -107.4906 176.4495 3.3359 -2.6823 -175.7959 51.1282 -66.8987 172.6566 -128.6761 113.297 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.2442999999998 AuxInfo=1/0/N:24,26,19,15,18,14,13,12,21,11,17,9,22,20,25,16,23,6,8,5,7,10,4,1,3,2/CRV:5.3,13.3,14.3,15.3,16.3,17.3,24.1,25.1/rA:58O1OO1CCCCCCCCCCCCC3CC3CC3CC3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4;s4;s7;s7s9;s5;s8s12;s6;s4;s10;s10;s14s16;s10;s1s8;s17;s16;s2s21s22;s20;s2s3;s25;s5;s6;s7;s8;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s17;s17;s18;s19;s19;s19;s21;s21;s22;s24;s24;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6615429 0.0827748 0.0787874 -9.95201 -9.91307 -9.91046 -9.90058 -9.90012 -9.89823 -9.89709 -9.89645 -9.89563 -9.89234 -9.89233 -9.89058 -9.89048 -9.89046 -9.88992 -9.88932 -9.88639 -9.88060 -9.87993 -9.87536 -9.87285 -1.04304 -0.96231 -0.95966 -0.79858 -0.78206 -0.74308 -0.72081 -0.70983 -0.69910 -0.68660 -0.67610 -0.66023 -0.64794 -0.63088 -0.61426 -0.61028 -0.58215 -0.57306 -0.55136 -0.52981 -0.52922 -0.50665 -0.48444 -0.46579 -0.45696 -0.44654 -0.44205 -0.44063 -0.43575 -0.42884 -0.42425 -0.42041 -0.41363 -0.40837 -0.39786 -0.39141 -0.38291 -0.38096 -0.37591 -0.37174 -0.36730 -0.36094 -0.35993 -0.35850 -0.35074 -0.34788 -0.34067 -0.33946 -0.33659 -0.33426 -0.32753 -0.32566 -0.32000 -0.31485 -0.30780 -0.30064 -0.29951 -0.29355 -0.28913 -0.28269 -0.28205 -0.27515 -0.26649 -0.26476 -0.26269 -0.25447 -0.24533 -0.24043 -0.23126 -0.19240 -0.18491 -0.05365 -0.04338 -0.04047 0.03644 0.06469 0.07512 0.07960 0.08203 0.08517 0.09055 0.09195 0.10221 0.10930 0.11193 0.11540 0.12097 0.12445 0.12837 0.13056 0.13267 0.13545 0.13910 0.14134 0.14367 0.14560 0.14818 0.15069 0.15475 0.15508 0.15813 0.16499 0.16832 0.17137 0.17436 0.18027 0.18090 0.18384 0.18667 0.19031 0.19067 0.19704 0.20205 0.20466 0.20920 0.21499 0.21705 0.22065 0.22859 0.22937 0.23417 0.23930 0.24082 0.24460 0.24845 0.25051 0.25540 0.26126 0.26553 0.26846 0.27109 0.27452 0.27891 0.28111 0.29008 0.29338 0.29613 0.30223 0.31222 0.31357 0.32262 0.32597 0.33513 0.33728 0.34170 0.34543 0.34974 0.35741 0.36890 0.37529 0.38253 0.38611 0.38865 0.39380 0.39612 0.39672 0.40073 0.41187 0.41470 0.41573 0.42721 0.43304 0.44140 0.44873 0.45255 0.46263 0.46721 0.46915 0.48150 0.48744 0.48759 0.49892 0.50148 0.51210 0.51542 0.51978 0.52776 0.53385 0.53811 0.54513 0.55035 0.55272 0.56330 0.56584 0.57670 0.57934 0.58672 0.60185 0.60891 0.61483 0.62648 0.63392 0.64352 0.64845 0.66249 0.67563 0.68660 0.69737 0.70498 0.72231 0.72935 0.74542 0.76904 0.77933 0.79840 0.80464 0.81858 0.82723 0.84127 0.86925 0.87331 0.87576 0.90093 0.90227 0.91794 0.92264 0.93326 0.94928 0.95652 0.96257 0.97433 0.98490 0.98825 0.99962 1.00206 1.01633 1.02499 1.02597 1.03592 1.04914 1.05388 1.06991 1.07311 1.08713 1.09051 1.09496 1.09682 1.10150 1.11085 1.11904 1.12859 1.14425 1.15048 1.15652 1.18233 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5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 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 57 H 1S 2S 58 H 1S 2S 1 1.4640 0.6625 3.8124 4.1372 -166.9033 -148.2083 -164.1875 -1.6070 -7.8308 1.9844 -7.1369 11.5581 -4.4211 -1.6070 -7.8308 1.9844 314.4273 -16.2819 15.4447 13.4903 12.0030 133.4125 -17.9174 -5.9653 3.0627 1.1355 -14969.7091 -1673.5392 -821.7230 -78.1514 -482.0429 -26.6335 -18.3318 36.5551 5.9803 -2658.3904 -2946.4686 -420.6740 69.4355 24.5169 21.7611 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.2442999999998 AuxInfo=1/0/N:24,26,19,15,18,14,13,12,21,11,17,9,22,20,25,16,23,6,8,5,7,10,4,1,3,2/CRV:5.3,13.3,14.3,15.3,16.3,17.3,24.1,25.1/rA:58O1OO1CCCCCCCCCCCCC3CC3CC3CC3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4;s4;s7;s7s9;s5;s8s12;s6;s4;s10;s10;s14s16;s10;s1s8;s17;s16;s2s21s22;s20;s2s3;s25;s5;s6;s7;s8;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s17;s17;s18;s19;s19;s19;s21;s21;s22;s24;s24;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6462343 0.0795446 0.0748480 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 301 302 302 304 304 MxSgAt= 58 MxSgA2= 58. 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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= 24310 NPrTT= 121920 LenC2= 20027 LenP2D= 61902. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 7.23D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 294 295 296 297 297 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1119.14903648876 -1119.14828162574 0.000754863022 -1119.56413766230 -0.415856036565 -1118.24520212901 1.318935533293 -1119.67889260775 -1.433690478740 -1119.79834862171 -0.119456013961 -1119.80272854765 -0.004379925936 -1119.80310114737 -0.000372599725 -1119.80322511727 -0.000123969900 -1119.80323785381 -0.000012736540 -1119.80332992980 -0.000092075984 -1119.80334271374 -0.000012783939 -1119.80333948396 0.000003229780 -1119.80334331587 -0.000003831911 -1119.80334342017 -0.000000104303 -1119.80334342158 -0.000000001413 -1119.80334342168 -0.000000000094 -1119.80334342174 -0.000000000059 -1119.80334342 18 1.115561040707e+03 -7.509036194491e+03 2.822926418143e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337482 IEndB= 337482 NGot= 402653184 MDV= 402437643 LenX= 402437643 LenY= 402332226 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 5.75980962e-01 2.60636008e-01 1.49990492e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.023701540 -0.009205726 -0.040659785 0.014251479 -0.006344015 0.012504043 -0.026171423 0.002834462 -0.027397054 0.008804996 0.010458062 0.001480968 0.009547397 -0.003413059 -0.007409072 0.001611199 0.002306050 0.006466283 0.002443360 -0.000186860 -0.005925823 -0.009477768 -0.009012476 0.000959150 0.001751031 0.000435873 -0.000563805 -0.005624772 0.003445117 -0.000656901 0.002576799 -0.002981290 -0.001428379 0.003040000 -0.007987605 -0.000360082 -0.003828457 -0.013362165 0.001448563 0.002178349 0.002416673 -0.003708341 0.000250892 -0.003330604 0.002206156 0.004721419 0.017216158 0.004053558 0.000562096 -0.003835781 0.001034168 -0.011438885 -0.011858238 -0.000588872 0.002015801 0.001217695 -0.001438143 0.009679834 0.010673441 0.026301082 -0.002522169 0.000403308 -0.000420543 -0.002392587 -0.011866799 -0.000909404 -0.038384322 0.018415238 0.009062603 -0.010633643 0.002355042 -0.004118692 0.048253938 0.000517377 0.003814861 0.005578627 -0.000376991 -0.006704866 -0.000401225 0.003766914 0.007384893 0.000572661 0.001921278 -0.008122862 0.001999932 -0.003381040 0.007817285 0.005571787 0.004662512 0.005698924 -0.002263310 -0.002856632 0.007854696 -0.003248414 0.007817335 -0.001996416 0.001484982 0.001622540 -0.007479565 0.004258206 0.004826457 0.003643059 0.002405721 -0.006293904 0.001379903 0.002695096 -0.001574252 -0.006197032 -0.005381315 0.005762875 -0.003405944 -0.003838493 -0.002574223 0.004158547 -0.003870279 -0.007100221 -0.002800417 -0.005556877 -0.003708465 0.008096300 -0.004577361 -0.003599126 -0.001554082 -0.003977157 0.004436995 -0.000602873 0.007158775 0.000401459 -0.000177550 -0.002101770 -0.003226347 0.005530474 -0.004196826 0.004594953 -0.002552718 0.006082500 -0.006170164 0.000571270 -0.004268989 -0.004657804 -0.002429840 -0.003132614 0.006938072 -0.000312857 0.006455215 -0.001798750 0.000610075 0.005537516 0.003152265 0.004170261 0.003012443 0.004467841 -0.007064544 0.003197742 -0.006895988 -0.000686224 0.001882272 0.001022343 0.009131463 0.007309814 0.006096440 0.004377059 -0.004147118 0.003650203 -0.002597982 0.003181546 -0.003024751 0.007080002 0.003308239 0.002286478 0.007285436 0.001755651 0.000501819 -0.003850408 0.048253938 0.008724456 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1119.82478361709 -1119.82479107589 -0.000007458798 -1119.82479105205 0.000000023836 -1119.82479108686 -0.000000034811 -1119.82479109185 -0.000000004995 -1119.82479109212 -0.000000000262 -1119.82479109216 -0.000000000039 -1119.82479109 7 1.114053515878e+03 -7.436573988424e+03 2.787640591083e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337482 IEndB= 337482 NGot= 402653184 MDV= 402437643 LenX= 402437643 LenY= 402332226 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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-9.905848 -9.902954 -9.900808 -9.900362 -9.898924 -9.897975 -9.897098 -9.897068 -9.896903 -9.896845 -9.895824 -9.891842 -9.888376 -9.888286 -9.879570 -9.878246 -1.011664 -0.945035 -0.939684 -0.792458 -0.776501 -0.738122 -0.716642 -0.704752 -0.693565 -0.683418 -0.673905 -0.657531 -0.644355 -0.627342 -0.613298 -0.606390 -0.576172 -0.565976 -0.549946 -0.529213 -0.524281 -0.504044 -0.480178 -0.464748 -0.455184 -0.443288 -0.439853 -0.432217 -0.430637 -0.421965 -0.419074 -0.414972 -0.408444 -0.405594 -0.394136 -0.389474 -0.380020 -0.379764 -0.373139 -0.372175 -0.365625 -0.364221 -0.357805 -0.356736 -0.349997 -0.349151 -0.340395 -0.338501 -0.335171 -0.333440 -0.327115 -0.325862 -0.315177 -0.311342 -0.307437 -0.301813 -0.299865 -0.296560 -0.290334 -0.282673 -0.279847 -0.275183 -0.272394 -0.266888 -0.263252 -0.252207 -0.248343 -0.240576 -0.230412 -0.194800 -0.182189 -0.062182 -0.060899 -0.036986 0.032830 0.062482 0.065681 0.072755 0.078447 0.080716 0.086642 0.090925 0.099118 0.105173 0.106783 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0.679112 0.692635 0.704181 0.720094 0.726500 0.754405 0.765075 0.770668 0.798360 0.808513 0.818371 0.837342 0.845627 0.856710 0.863746 0.868507 0.886148 0.893767 0.902401 0.915467 0.919782 0.927057 0.943255 0.956420 0.963104 0.968462 0.983127 0.988970 0.997529 1.011067 1.016027 1.022430 1.028212 1.039319 1.046063 1.054527 1.065417 1.072586 1.084976 1.089144 1.091969 1.101299 1.108651 1.111940 1.116543 1.132158 1.140220 1.147704 1.177750 1.187141 1.191677 1.198538 1.207810 1.225827 1.233505 1.243692 1.245247 1.276298 1.281027 1.298296 1.306958 1.326770 1.334749 1.351335 1.381246 1.395395 1.424247 1.468280 1.480062 1.523823 1.562588 1.616431 1.645856 1.657844 1.719710 1.753319 22.361466 22.381027 22.462601 22.506784 22.541461 22.598501 22.604485 22.607536 22.613123 22.620825 22.635734 22.652934 22.664716 22.671370 22.691680 22.699928 22.716210 22.726566 22.740923 22.753194 22.763246 22.778223 22.802945 41.519704 41.534758 41.557525 29.115139 29.116982 29.116867 15.958531 15.956285 15.957112 15.958317 15.958864 15.954876 15.956032 15.954313 15.955929 15.957973 15.952854 15.956841 15.954362 15.956327 15.956449 15.954572 15.956754 15.956799 15.956609 15.958129 15.956664 15.955528 15.955474 2.502668 2.632038 2.814821 1.301873 1.374540 1.459876 1.389732 1.525339 1.443865 1.515256 1.476852 1.497777 1.437323 1.518244 1.381521 1.370413 1.424398 1.706569 1.355118 1.403519 1.531927 1.381937 1.118756 1.537644 1.463476 1.182434 1.460067 1.004386 1.301528 1.285690 1.254031 1.540179 1.162340 1.194463 1.249871 1.148385 1.012473 1.249370 1.180147 1.211587 1.210520 1.263349 1.403990 1.180270 1.344554 1.269697 1.368441 1.391713 1.168241 1.364822 1.385659 1.176959 1.445992 1.575753 1.430042 1.287727 1.469950 1.428062 1.387668 1.401270 1.371952 1.410624 1.708549 1.228271 1.345187 1.542149 1.566793 1.525603 2.319119 2.297704 1.409110 2.035724 1.845320 1.933697 1.467419 1.630456 1.398355 1.218785 1.174590 1.122523 1.160089 1.119143 1.185704 1.170152 1.277660 1.259417 1.195200 1.106143 1.179120 1.322762 1.062858 1.138664 1.433678 1.047474 1.307715 1.329406 1.242198 1.185241 1.181684 1.186587 1.222412 1.366779 1.283595 1.209797 1.261921 1.167301 1.282487 1.260414 1.357191 1.385518 1.349136 1.458248 1.357759 1.205905 1.326072 1.635053 1.422389 1.330885 1.565842 1.297969 1.292771 1.434579 1.372570 1.441565 1.505088 1.350095 1.277749 1.597532 1.527813 1.260206 1.694575 1.452542 1.518851 1.489067 1.760344 1.475420 1.729573 1.543629 1.555354 1.801869 1.703096 1.712789 1.512530 1.683478 1.716641 1.707660 1.676830 1.873611 1.915078 1.955401 2.127452 1.839153 2.137333 2.078323 1.952566 2.042621 2.055900 2.132663 1.969856 1.943814 2.118247 2.246390 2.123346 2.019861 2.158135 2.300406 2.242321 2.222785 2.191223 2.108209 2.154976 2.171151 2.217437 2.340569 2.991384 2.271313 2.139024 2.194398 2.476488 1.799629 2.204559 2.025866 2.348421 2.176438 1.988870 1.890698 2.010086 2.137153 2.268297 2.137896 2.423870 2.171543 2.093333 2.575954 1.878321 2.104732 2.669270 2.243675 2.033521 2.194145 2.171844 2.275254 2.148448 2.158307 2.378849 2.519415 2.349062 2.319053 2.628579 2.722036 2.735975 2.804439 2.784141 2.684112 2.756984 2.918007 2.793436 2.863069 2.894784 2.825382 2.790160 2.873997 2.844159 3.050690 2.961254 2.955796 3.044260 2.945409 3.049030 2.944161 2.847545 2.642392 2.743915 2.654174 2.777404 2.802098 2.806485 2.908405 2.794001 2.918371 2.757158 2.673506 2.809301 2.727080 2.718466 2.725528 2.838464 2.696297 2.724236 2.738556 2.650145 2.723362 2.702063 2.858703 2.834870 2.855198 2.790021 2.844748 2.973884 2.833876 2.963014 2.930085 3.017788 3.143340 3.135318 2.992889 3.151889 3.473879 4.939411 3.382139 5.092625 5.204314 57.406420 57.411111 57.413899 57.404768 57.412495 57.403335 57.389420 57.410169 57.407358 57.399947 57.395663 57.405636 57.399622 57.403958 57.401059 57.386057 57.377191 57.395447 57.395999 57.397920 57.392140 57.386463 57.410212 105.846999 105.843138 105.843421 1.114053515878D+03 PT21089.900S 2017-07-12T21:10:23.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 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|57 H 1S|2S|58 H 1S|2S 1.13248 0.85918 0.97359 0.85585 1.11585 1.22600 1.05093 0.34042 0.40013 0.23762 1.13228 0.85934 0.94493 0.89688 1.05324 1.27616 1.14399 0.18681 0.46122 0.29987 1.13250 0.85917 0.97653 0.84407 1.29429 1.00825 1.09031 0.39063 0.36935 0.24323 1.17435 0.81382 0.72296 0.51626 0.84089 0.88089 0.86200 -0.05034 -0.01711 -0.16911 1.17430 0.81387 0.71915 0.60345 0.87921 0.85902 0.89830 0.04099 0.04778 0.11665 1.17426 0.81389 0.71758 0.60069 0.87055 0.86001 0.90941 0.05629 0.04015 0.14100 1.17433 0.81396 0.71622 0.62835 0.85444 0.86060 0.89652 0.00604 0.05002 0.10869 1.17425 0.81389 0.72316 0.60835 0.88117 0.87472 0.91014 0.05378 0.02743 0.21129 1.17426 0.81405 0.72092 0.65278 0.87284 0.89950 0.90509 0.11739 0.16948 0.22238 1.17434 0.81373 0.71282 0.64585 0.86401 0.85851 0.85845 -0.00304 -0.07416 -0.10627 1.17423 0.81408 0.71783 0.66240 0.86417 0.88962 0.92725 0.09256 0.18036 0.23996 1.17423 0.81414 0.72118 0.62521 0.85964 0.90570 0.92171 0.07512 0.18474 0.29114 1.17424 0.81415 0.72010 0.63127 0.89211 0.85032 0.93646 0.13987 0.10269 0.22828 1.17420 0.81409 0.72198 0.66905 0.88255 0.90274 0.91717 0.05820 0.16148 0.21304 1.17418 0.81420 0.72040 0.73585 0.93488 0.92839 0.87088 0.24468 0.27082 0.15884 1.17436 0.81383 0.75512 0.35914 0.90176 0.92456 0.78090 -0.15873 -0.30653 0.18650 1.17426 0.81410 0.72068 0.65724 0.85949 0.90625 0.90681 0.06727 0.20579 0.22594 1.17436 0.81395 0.74262 0.60778 0.91085 0.93924 0.76456 0.15268 0.11986 0.26772 1.17420 0.81417 0.72055 0.74291 0.93892 0.92081 0.86782 0.27212 0.24041 0.15784 1.17459 0.81373 0.79411 0.34353 0.80626 0.85600 0.81241 0.12294 0.07962 0.04382 1.17419 0.81411 0.72327 0.64594 0.88608 0.88398 0.93621 0.11244 0.15265 0.22532 1.17430 0.81388 0.74528 0.57870 0.92188 0.94082 0.79186 0.16072 0.17659 0.25933 1.17434 0.81393 0.76379 0.32671 0.74906 0.96071 0.84661 -0.10660 -0.05934 0.19629 1.17416 0.81420 0.72879 0.70366 0.93591 0.90088 0.92396 0.22792 0.17736 0.21350 1.17460 0.81404 0.81105 0.20979 0.91622 0.72654 0.82075 0.07176 0.14945 0.08224 1.17413 0.81428 0.72843 0.70387 0.86515 0.94114 0.95728 0.14494 0.21293 0.22207 0.52139 0.25291 0.52471 0.21500 0.51966 0.27459 0.52051 0.22038 0.51942 0.27062 0.52198 0.27317 0.52238 0.24273 0.52172 0.26011 0.52158 0.26229 0.52112 0.23474 0.51489 0.21466 0.52059 0.26901 0.51723 0.25609 0.51644 0.25847 0.51475 0.22974 0.51523 0.25866 0.51855 0.24256 0.51814 0.25584 0.52012 0.25416 0.52144 0.25649 0.51681 0.25446 0.51727 0.26456 0.51365 0.22200 0.51431 0.25359 0.51529 0.23000 0.51700 0.24111 0.51068 0.25421 0.51090 0.24204 0.50928 0.23488 0.50788 0.24583 0.50791 0.24623 0.50853 0.24543 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 O O O C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.192068 -0.254712 -0.208326 0.425397 -0.152710 -0.183814 -0.109181 -0.278187 -0.548696 0.255770 -0.562441 -0.572794 -0.489490 -0.514515 -0.853131 0.569089 -0.537833 -0.493622 -0.849745 0.152995 -0.554197 -0.563362 0.334502 -0.800332 0.223566 -0.764238 0.225695 0.260291 0.205749 0.259110 0.209958 0.204851 0.234893 0.218169 0.216125 0.244136 0.270456 0.210399 0.226678 0.225089 0.255510 0.226110 0.238888 0.226011 0.225719 0.222067 0.228737 0.218173 0.264352 0.232093 0.254712 0.241890 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0.000003874 -0.000007127 0.000002467 -0.000004023 -0.000004879 0.000002372 -0.000004473 0.000001174 -0.000006399 -0.000006812 0.000005444 0.000001487 0.000000861 0.000004682 0.000001039 0.000000084 -0.000005604 -0.000000368 -0.000000754 -0.000003944 -0.000001272 -0.000003629 0.000001458 -0.000004064 0.000000991 0.000000134 0.000000574 0.000004242 -0.000001979 0.000000701 0.000000778 -0.000000591 -0.000001402 -0.000001420 -0.000003461 0.000000270 -0.000001138 0.000003155 -0.000003681 -0.000009209 -0.000006198 -0.000001722 0.000002831 0.000005059 0.000001380 -0.000000286 0.000020436 0.000014708 0.000006481 0.000004336 0.000011606 -0.000006712 0.000004744 -0.000000787 0.000004283 0.000002290 -0.000003799 0.000004719 0.000006853 -0.000001362 0.000000335 -0.000000666 -0.000008597 0.000005064 324.2442999999998 AuxInfo=1/0/N:24,26,19,15,18,14,13,12,21,11,17,9,22,20,25,16,23,6,8,5,7,10,4,1,3,2/CRV:5.3,13.3,14.3,15.3,16.3,17.3,24.1,25.1/rA:58O1OO1CCCCCCCCCCCCC3CC3CC3CC3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4;s4;s7;s7s9;s5;s8s12;s6;s4;s10;s10;s14s16;s10;s1s8;s17;s16;s2s21s22;s20;s2s3;s25;s5;s6;s7;s8;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s17;s17;s18;s19;s19;s19;s21;s21;s22;s24;s24;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000134580 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 168 C1[X(C23H32O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 324.2442999999998 0 1 AuxInfo=1/0/N:24,26,19,15,18,14,13,12,21,11,17,9,22,20,25,16,23,6,8,5,7,10,4,1,3,2/CRV:5.3,13.3,14.3,15.3,16.3,17.3,24.1,25.1/rA:58O1OO1CCCCCCCCCCCCC3CC3CC3CC3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4;s4;s7;s7s9;s5;s8s12;s6;s4;s10;s10;s14s16;s10;s1s8;s17;s16;s2s21s22;s20;s2s3;s25;s5;s6;s7;s8;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s17;s17;s18;s19;s19;s19;s21;s21;s22;s24;s24;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19535.inp" -scrdir="/scratch/" chk=000134580-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 000134580 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000271 0.000059 0.153774 0.021532 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.509134e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2415.0551232458 324 752 324 97 97 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 58 58 58 1.00e+00 60 F C23H32O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.2442999999998 AuxInfo=1/0/N:24,26,19,15,18,14,13,12,21,11,17,9,22,20,25,16,23,6,8,5,7,10,4,1,3,2/CRV:5.3,13.3,14.3,15.3,16.3,17.3,24.1,25.1/rA:58O1OO1CCCCCCCCCCCCC3CC3CC3CC3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4;s4;s7;s7s9;s5;s8s12;s6;s4;s10;s10;s14s16;s10;s1s8;s17;s16;s2s21s22;s20;s2s3;s25;s5;s6;s7;s8;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s17;s17;s18;s19;s19;s19;s21;s21;s22;s24;s24;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6462344 0.0795446 0.0748480 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= 24310 NPrTT= 121920 LenC2= 20027 LenP2D= 61902. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 7.23D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 300 300 300 300 300 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1119.19839840592 -1119.14998408025 0.048414325667 -1119.57692678300 -0.426942702743 -1119.47117935493 0.105747428061 -1119.76018426980 -0.289004914867 -1119.82120278908 -0.061018519276 -1119.82350063467 -0.002297845594 -1119.82461618672 -0.001115552048 -1119.82467686953 -0.000060682814 -1119.82469498949 -0.000018119955 -1119.82478965314 -0.000094663656 -1119.82479905187 -0.000009398729 -1119.82479221153 0.000006840341 -1119.82480145468 -0.000009243144 -1119.82480170763 -0.000000252950 -1119.82480171013 -0.000000002501 -1119.82480171085 -0.000000000720 -1119.82480171099 -0.000000000137 -1119.82480171100 -0.000000000019 -1119.82480171 19 1.114053464215e+03 -7.436574115427e+03 2.787640726256e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 338026 IEndB= 338026 NGot= 939524096 MDV= 939308011 LenX= 939308011 LenY= 939202594 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= 58. Will process 59 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111 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= 939523188 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= 710000000 NMat= 177 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= 177 NMatS0= 177 NMatT0= 0 NMatD0= 177 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 174 vectors produced by pass 0 Test12= 2.20D-14 1.00D-09 XBig12= 4.64D+02 1.35D+01. AX will form 174 AO Fock derivatives at one time. 174 vectors produced by pass 1 Test12= 2.20D-14 1.00D-09 XBig12= 1.36D+02 3.67D+00. 174 vectors produced by pass 2 Test12= 2.20D-14 1.00D-09 XBig12= 4.34D-01 3.98D-02. 174 vectors produced by pass 3 Test12= 2.20D-14 1.00D-09 XBig12= 1.33D-04 8.42D-04. 86 vectors produced by pass 4 Test12= 2.20D-14 1.00D-09 XBig12= 1.02D-08 6.65D-06. 4 vectors produced by pass 5 Test12= 2.20D-14 1.00D-09 XBig12= 9.56D-13 7.70D-08. 2 vectors produced by pass 6 Test12= 2.20D-14 1.00D-09 XBig12= 1.79D-15 2.22D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 788 with 177 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 259.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 355.335 -22.820 238.024 -1.368 -1.340 183.895 503.692 -89.152 464.680 -13.738 -16.706 365.026 (Enter /mnt/data/applications/G09/g09/l716.exe) PT13097.100S 2017-07-12T22:05:25.000+02:00 -18.81115 -18.76541 -18.75030 -10.03617 -9.98439 -9.96002 -9.91651 -9.91645 -9.91148 -9.90664 -9.90583 -9.90295 -9.90080 -9.90036 -9.89893 -9.89797 -9.89710 -9.89707 -9.89689 -9.89684 -9.89583 -9.89184 -9.88838 -9.88829 -9.87958 -9.87824 -1.01166 -0.94503 -0.93968 -0.79246 -0.77650 -0.73812 -0.71664 -0.70475 -0.69356 -0.68342 -0.67391 -0.65753 -0.64435 -0.62734 -0.61330 -0.60639 -0.57617 -0.56598 -0.54995 -0.52921 -0.52428 -0.50404 -0.48018 -0.46475 -0.45518 -0.44329 -0.43985 -0.43222 -0.43064 -0.42196 -0.41908 -0.41497 -0.40844 -0.40559 -0.39414 -0.38947 -0.38002 -0.37976 -0.37314 -0.37217 -0.36563 -0.36422 -0.35781 -0.35674 -0.35000 -0.34915 -0.34039 -0.33850 -0.33517 -0.33344 -0.32712 -0.32586 -0.31518 -0.31134 -0.30744 -0.30181 -0.29986 -0.29656 -0.29033 -0.28267 -0.27985 -0.27518 -0.27239 -0.26689 -0.26325 -0.25221 -0.24834 -0.24057 -0.23041 -0.19480 -0.18218 -0.06218 -0.06090 -0.03699 0.03284 0.06248 0.06568 0.07275 0.07845 0.08071 0.08664 0.09092 0.09912 0.10517 0.10678 0.10742 0.11739 0.11874 0.12168 0.12405 0.12842 0.13005 0.13127 0.13427 0.13763 0.14057 0.14282 0.14474 0.14829 0.14965 0.15145 0.15635 0.16155 0.16281 0.16776 0.17032 0.17503 0.17860 0.18138 0.18387 0.18633 0.19065 0.19537 0.19949 0.20417 0.20833 0.20953 0.21534 0.22290 0.22440 0.22973 0.23075 0.23510 0.23775 0.24432 0.24689 0.24912 0.25644 0.25768 0.25808 0.26463 0.26823 0.26969 0.27685 0.28353 0.28780 0.29471 0.29956 0.30492 0.30798 0.31326 0.32082 0.32295 0.33084 0.33508 0.34030 0.34521 0.35151 0.36036 0.36513 0.37262 0.37562 0.37911 0.38242 0.38811 0.38973 0.39129 0.40228 0.40776 0.41184 0.41853 0.42362 0.42536 0.43451 0.44209 0.44634 0.45012 0.45932 0.47034 0.47490 0.47550 0.48612 0.49174 0.49708 0.49973 0.50293 0.51343 0.51605 0.52244 0.53204 0.54307 0.55074 0.55312 0.56256 0.56926 0.57051 0.58570 0.59149 0.59420 0.60528 0.61776 0.62673 0.63648 0.64148 0.64428 0.66660 0.67911 0.69262 0.70418 0.72011 0.72650 0.75443 0.76507 0.77068 0.79835 0.80851 0.81837 0.83734 0.84563 0.85671 0.86374 0.86850 0.88615 0.89376 0.90240 0.91547 0.91978 0.92706 0.94326 0.95642 0.96311 0.96846 0.98313 0.98897 0.99753 1.01107 1.01603 1.02243 1.02821 1.03932 1.04607 1.05453 1.06542 1.07259 1.08498 1.08916 1.09197 1.10131 1.10865 1.11194 1.11655 1.13216 1.14022 1.14771 1.17775 1.18714 1.19168 1.19854 1.20780 1.22583 1.23350 1.24369 1.24525 1.27630 1.28103 1.29829 1.30696 1.32677 1.33475 1.35135 1.38125 1.39541 1.42424 1.46827 1.48007 1.52382 1.56259 1.61643 1.64586 1.65785 1.71971 1.75333 22.36146 22.38103 22.46260 22.50679 22.54146 22.59850 22.60449 22.60753 22.61312 22.62083 22.63574 22.65293 22.66471 22.67137 22.69168 22.69993 22.71621 22.72656 22.74092 22.75320 22.76324 22.77823 22.80295 41.51970 41.53476 41.55752 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 O O O C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.214800 -0.295671 -0.231342 0.383341 -0.116185 -0.177680 -0.096519 -0.234989 -0.529680 0.254893 -0.545154 -0.548264 -0.476592 -0.512396 -0.828618 0.542810 -0.536413 -0.467752 -0.829065 0.158689 -0.530047 -0.580670 0.345234 -0.802607 0.257718 -0.748794 0.203575 0.244361 0.199149 0.232470 0.198368 0.202682 0.231079 0.210954 0.209178 0.234691 0.261430 0.208795 0.225169 0.217772 0.250950 0.222871 0.227591 0.221482 0.218818 0.211829 0.223841 0.218184 0.249035 0.225395 0.272293 0.247799 0.241608 0.249454 0.253683 0.251781 0.247984 0.246282 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O C C C C C C C C C C C C C C C C C C C C C C C -0.214800 -0.295671 -0.231342 0.383341 0.087390 0.066681 0.102630 -0.002519 -0.128630 0.254893 -0.103120 -0.104395 -0.006366 -0.069455 -0.127207 0.542810 -0.096113 -0.255923 -0.138005 0.158689 -0.032359 -0.332871 0.345234 -0.057861 0.257718 -0.002747 0.00000 6.52703499e-01 1.32357333e-01 -1.48112483e+00 3.55335073e+02 -2.28200441e+01 2.38023518e+02 -1.36796488e+00 -1.33962348e+00 1.83894714e+02 -11.1571 -6.5145 -1.2729 -0.0011 -0.0009 0.0004 22.3875 35.8124 45.0352 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.3545 35.5791 44.9948 49.0831 53.7798 65.9898 76.9784 95.7921 99.9917 116.2096 135.0995 158.8557 164.1488 180.0587 193.0692 204.4227 218.5397 232.9812 254.2808 254.4203 265.8578 279.4302 285.6927 294.9086 315.0238 333.2037 354.6982 356.7760 365.1152 403.4287 417.6615 433.6117 447.0446 453.3260 477.5459 488.4297 499.2396 527.6000 554.8335 559.9671 578.4424 581.1488 614.4944 637.9366 646.9370 681.7818 698.1381 709.9851 733.4694 768.9081 792.0692 815.6489 821.9288 829.2390 837.5113 875.6944 885.7615 903.1387 913.2006 917.6385 922.5966 933.1631 949.9823 955.2988 969.0288 977.2189 981.1646 988.9012 996.0573 1005.5532 1022.6995 1026.5042 1035.0305 1038.6208 1042.4972 1060.0803 1075.0633 1081.0837 1090.1594 1098.3796 1122.8145 1130.8265 1134.3243 1139.2868 1144.6638 1161.7593 1175.0175 1182.2352 1188.6805 1190.8581 1205.4480 1210.5703 1214.4264 1225.7607 1234.5138 1242.9471 1251.5733 1266.7381 1274.2867 1289.5142 1292.7167 1299.2938 1310.3067 1319.2373 1324.1938 1327.0433 1331.8783 1336.9770 1341.3992 1349.6486 1357.5297 1363.8692 1364.9084 1372.7692 1383.4523 1396.4352 1405.8105 1443.4479 1451.8666 1452.2159 1453.0235 1453.8874 1458.7653 1460.8941 1466.5620 1468.6081 1473.1432 1477.1853 1480.2138 1491.2185 1491.9343 1496.1217 1621.6108 1646.2265 1658.9779 1672.1017 2904.1943 2915.8637 2920.1214 2950.2587 2970.3937 2973.2525 2977.2458 2977.5961 2981.2948 2987.1252 2988.0979 2989.6192 2990.4224 2997.1712 3007.6647 3011.9421 3013.1056 3031.4597 3042.5534 3049.5819 3052.6073 3062.3450 3073.3496 3074.1219 3077.1505 3083.1563 3084.2604 3091.8241 3096.0214 3118.3783 3127.7882 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