Gaussian 09 GINC-KIMIK2065 CBGUSER 000157135 EM64L-G09RevD.01 31-Aug-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 360.23179999999974 0 1 AuxInfo=1/0/N:26,28,24,25,22,21,17,19,14,16,23,27,18,15,8,10,20,12,13,7,9,11,6,5,3,2,1,4/E:(3,4)/CRV:1.3,11.3,12.3,17.3,23.1,24.1/rA:58OOOOO1O1CCCCCCCCCCCCCC3CCC3CCC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s7;s1s2s9;s3s10s11;s10;s9;s4s8;s1s7;s7;s14;s15s18;s5s9;s13;s17s21;s18s20;s13;s13;s23;s4s6;s27;s8;s10;s12;s14;s14;s15;s16;s16;s17;s17;s18;s19;s19;s21;s21;s22;s22;s24;s24;s24;s25;s25;s25;s2;s3;s26;s26;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29365.inp" -scrdir="/scratch/" chk=000157135.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 000157135 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 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 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R62 1 1 2 2 3 3 4 4 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18 19 19 20 21 21 21 22 22 23 24 24 24 25 25 25 26 26 27 28 28 28 11 16 11 52 12 53 15 27 20 27 8 10 16 17 9 15 29 11 14 20 12 13 30 12 31 21 24 25 18 32 33 19 34 35 36 22 37 38 19 23 39 40 41 23 22 42 43 44 45 26 46 47 48 49 50 51 54 55 28 56 57 58 1.4457 1.4356 1.4257 0.9716 1.421 0.9692 1.4246 1.3663 1.2185 1.2235 1.5881 1.5765 1.5471 1.5392 1.5628 1.5586 1.1017 1.5406 1.5543 1.5304 1.5494 1.5765 1.1017 1.5453 1.0931 1.5465 1.5494 1.5446 1.5312 1.0936 1.0996 1.5428 1.098 1.0894 1.0922 1.5214 1.0959 1.0983 1.5413 1.505 1.0948 1.0988 1.0937 1.4924 1.5229 1.0986 1.0975 1.0966 1.0946 1.3334 1.0936 1.0954 1.097 1.0976 1.089 1.0935 1.0848 1.0844 1.4987 1.0929 1.0928 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A122 A123 A124 11 11 12 15 8 8 8 10 10 16 7 7 7 9 9 15 8 8 8 11 11 14 7 7 7 12 12 13 1 1 1 2 2 9 3 3 3 10 10 11 10 10 10 21 21 24 9 9 9 18 18 32 4 4 4 8 8 19 1 1 1 7 7 35 7 7 7 22 22 37 14 14 14 19 19 23 15 15 15 18 18 40 5 5 9 13 13 13 22 22 42 17 17 17 21 21 44 18 18 20 13 13 13 46 46 47 13 13 13 49 49 50 23 23 54 4 4 6 27 27 27 56 56 57 1 2 3 4 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 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 16 52 53 27 10 16 17 16 17 17 9 15 29 15 29 29 11 14 20 14 20 20 12 13 30 13 30 30 2 9 12 9 12 12 10 11 31 11 31 31 21 24 25 24 25 25 18 32 33 32 33 33 8 19 34 19 34 34 7 35 36 35 36 36 22 37 38 37 38 38 19 23 39 23 39 39 18 40 41 40 41 41 9 23 23 22 42 43 42 43 43 21 44 45 44 45 45 20 26 26 46 47 48 47 48 48 49 50 51 50 51 51 54 55 55 6 28 28 56 57 58 57 58 58 113.107 108.2854 108.6909 115.6862 105.8907 107.8416 110.402 108.2335 111.7062 112.4745 108.4665 117.3117 106.3638 113.2975 107.1997 103.402 109.9099 110.8784 108.4432 112.8415 116.7464 97.422 108.2571 117.466 105.1949 114.6009 106.6619 103.5807 109.1804 106.1138 105.7123 109.7942 110.3654 115.3736 110.6678 112.659 105.5607 110.3435 111.0765 106.3647 109.3106 109.0196 115.8532 107.5582 108.6749 106.0983 102.6753 113.7696 111.129 113.0255 109.9415 106.3638 111.7306 108.1899 107.0162 113.3204 107.8337 108.5206 112.5033 107.2399 107.0721 112.3977 112.4135 104.7147 114.3162 110.6232 109.1612 108.38 107.6975 106.3227 111.2567 99.9219 111.8277 110.3323 111.3296 111.6745 113.9617 108.0912 113.2399 109.3624 106.8911 104.8754 127.4481 123.9217 108.5984 112.7636 109.636 110.4189 108.7139 109.0076 106.066 110.8022 108.9267 110.5415 108.9842 111.1439 106.3051 106.5528 129.2017 124.1655 111.9687 111.7961 110.7334 108.5077 106.4562 107.1141 110.2917 113.3293 112.5809 106.2114 105.961 108.012 120.5994 121.7368 117.6637 126.1713 109.7765 124.0522 109.8088 109.7476 109.3858 110.6396 108.5692 108.6588 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 16 16 16 11 11 11 52 52 52 53 53 53 27 27 27 15 15 10 10 10 16 16 16 17 17 17 8 8 8 16 16 16 17 17 17 8 8 8 10 10 10 17 17 17 8 8 8 10 10 10 16 16 16 7 7 7 15 15 15 29 29 29 7 7 7 9 9 9 29 29 29 8 8 8 14 14 14 20 20 20 8 8 8 11 11 11 20 20 20 8 8 11 11 14 14 7 7 7 13 13 13 30 30 30 7 7 7 12 12 12 30 30 30 1 1 1 2 2 2 9 9 9 10 10 10 24 24 24 25 25 25 10 10 10 21 21 21 25 25 25 10 10 10 21 21 21 24 24 24 9 9 9 32 32 32 33 33 33 4 4 4 8 8 8 34 34 34 7 7 7 37 37 37 38 38 38 14 14 14 23 23 23 39 39 39 14 14 19 19 39 39 5 5 9 9 13 13 13 42 42 42 43 43 43 18 18 20 20 4 4 4 6 6 6 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 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 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 21 21 23 23 23 23 27 27 27 27 27 27 11 11 11 16 16 16 11 11 11 12 12 12 15 15 15 27 27 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 20 20 20 20 20 20 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 23 22 22 22 22 22 22 22 22 22 26 26 26 26 28 28 28 28 28 28 2 9 12 7 35 36 1 9 12 10 11 31 8 19 34 6 28 9 15 29 9 15 29 9 15 29 12 13 30 12 13 30 12 13 30 1 35 36 1 35 36 1 35 36 22 37 38 22 37 38 22 37 38 11 14 20 11 14 20 11 14 20 4 19 34 4 19 34 4 19 34 1 2 12 1 2 12 1 2 12 18 32 33 18 32 33 18 32 33 5 23 5 23 5 23 3 11 31 3 11 31 3 11 31 21 24 25 21 24 25 21 24 25 3 10 31 3 10 31 3 10 31 22 42 43 22 42 43 22 42 43 46 47 48 46 47 48 46 47 48 49 50 51 49 50 51 49 50 51 19 23 39 19 23 39 19 23 39 18 40 41 18 40 41 18 40 41 21 44 45 21 44 45 21 44 45 15 40 41 15 40 41 15 40 41 20 26 20 26 20 26 18 26 18 26 17 44 45 17 44 45 17 44 45 54 55 54 55 56 57 58 56 57 58 178.5857 -63.1394 59.8598 2.0106 -122.0726 125.9948 -86.7689 157.2862 29.0143 70.4677 -165.4683 -49.7985 178.8155 -55.7663 60.9917 -30.0043 149.9793 65.567 -164.5115 -49.4554 -50.1158 79.8057 -165.1382 -173.3578 -43.4363 71.6197 -68.0579 160.2192 45.674 47.3579 -84.3649 161.0898 171.7141 39.9912 -74.554 56.0153 177.1941 -64.9558 -58.1189 63.0599 -179.09 177.9851 -60.8362 57.014 -162.8362 74.4967 -42.1618 -45.2889 -167.956 75.3856 76.6578 -46.0093 -162.6677 -7.0137 118.4385 -135.722 -139.1182 -13.6659 92.1736 107.4619 -127.0859 -21.2464 -44.2925 -166.824 73.0401 83.3336 -39.198 -159.3338 -160.9721 76.4964 -43.6395 64.8652 -177.2672 -51.8138 -59.4575 58.4101 -176.1365 -171.126 -53.2584 72.195 66.5412 -55.9469 -175.9625 -169.6688 67.8431 -52.1725 -46.4846 -168.9727 71.0117 91.1812 -86.8145 -33.5731 148.4312 -153.839 28.1653 136.7509 11.3705 -106.3354 -89.9981 144.6215 26.9156 23.9938 -101.3866 140.9075 -43.8029 -161.1193 79.3458 -172.5824 70.1011 -49.4338 71.6309 -45.6856 -165.2205 168.525 -67.2322 53.339 50.5893 174.832 -64.5967 -74.5693 49.6735 170.2447 53.6018 -67.673 175.8168 171.8353 50.5605 -65.9497 -73.7117 165.0135 48.5033 -73.1503 48.852 168.2092 168.4285 -69.5692 49.7881 52.2691 174.2714 -66.3713 -178.8977 -59.9758 62.9846 -55.4161 63.5058 -173.5338 59.9869 178.9088 -58.1308 -68.6275 47.8943 166.1861 54.3614 170.8832 -70.825 173.0367 -70.4415 47.8502 -86.4683 151.7378 36.0033 38.0062 -83.7876 160.4778 157.7505 35.9567 -79.7779 56.5943 176.4721 -67.0765 -179.5279 -59.6501 56.8013 -64.8894 54.9883 171.4397 16.863 137.952 -109.0259 -93.0943 27.9947 141.0168 142.3275 -96.5835 16.4386 -29.3114 147.4943 87.9033 -95.2909 -147.7164 29.0894 -177.7814 5.21 0.301 -176.7076 -61.2618 178.8947 62.0624 60.5355 -59.3079 -176.1402 175.7327 55.8893 -60.943 1.9133 -178.176 178.2121 -1.8772 59.7652 -62.0631 178.8148 -120.2508 117.921 -1.2012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 26106 NPrTT= 132006 LenC2= 23325 LenP2D= 72874. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 6.19D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 348 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00172 0.00243 0.00413 0.00456 0.00487 0.00503 0.00621 0.00733 0.00774 0.00950 0.01004 0.01130 0.01240 0.01552 0.01697 0.02014 0.02108 0.02150 0.02450 0.02611 0.02970 0.02980 0.03115 0.03249 0.03375 0.03645 0.03665 0.04000 0.04108 0.04148 0.04225 0.04348 0.04511 0.04540 0.04638 0.04696 0.04755 0.04825 0.04958 0.04962 0.05055 0.05138 0.05230 0.05312 0.05316 0.05471 0.05522 0.05572 0.05640 0.05715 0.05781 0.06010 0.06096 0.06394 0.06400 0.06667 0.06760 0.07206 0.07247 0.07352 0.07458 0.07521 0.07832 0.07950 0.07990 0.08330 0.08378 0.08481 0.08579 0.08638 0.09308 0.09444 0.10252 0.10497 0.11122 0.11638 0.11866 0.12124 0.12695 0.13342 0.13765 0.14517 0.15399 0.15744 0.15897 0.15978 0.15999 0.16000 0.16014 0.16031 0.16037 0.16091 0.16477 0.16634 0.16970 0.17141 0.17779 0.17920 0.18694 0.19350 0.20466 0.21220 0.21961 0.22469 0.23364 0.24530 0.24665 0.24878 0.25173 0.25417 0.25649 0.25981 0.26493 0.26885 0.27043 0.27364 0.27838 0.27925 0.28139 0.28487 0.28834 0.28919 0.29250 0.29569 0.30932 0.31569 0.31926 0.32508 0.33114 0.33495 0.33530 0.33703 0.33817 0.33853 0.33873 0.33892 0.33952 0.33962 0.34011 0.34057 0.34201 0.34207 0.34259 0.34275 0.34366 0.34392 0.34415 0.34473 0.34501 0.34515 0.34592 0.34779 0.34983 0.35393 0.35449 0.35593 0.35638 0.37153 0.39349 0.41372 0.43423 0.46918 0.51445 0.52207 0.54683 0.58836 0.91063 0.93994 RFO step: Lambda=-4.04464999D-07. 1 2 0.00101236 0.00000067 0.00000055 0.00000011 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 R62 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 A122 A123 A124 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 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 2.80526 2.82100 2.70613 1.88620 2.76931 1.90966 2.84665 2.65301 2.39705 2.36614 2.97563 3.00513 2.93583 2.93557 3.01523 2.92512 2.10188 2.92544 2.93768 2.90730 2.94573 2.98754 2.10239 2.94494 2.08385 2.94404 2.93935 2.94105 2.94156 2.07526 2.08555 2.93275 2.08883 2.08841 2.08173 2.91406 2.09268 2.09956 2.96400 2.88912 2.08411 2.09118 2.08700 2.83381 2.91143 2.09956 2.09335 2.09193 2.09212 2.56523 2.08521 2.09215 2.09181 2.09074 2.08539 2.08669 2.07110 2.07269 2.85815 2.08417 2.08812 2.07796 1.93440 1.86355 1.87600 2.02821 1.83876 1.90536 1.90375 1.90982 1.96043 1.94231 1.90445 2.07476 1.82510 1.96791 1.89055 1.78337 1.89492 1.93567 1.84738 1.98044 2.03773 1.76110 1.86974 2.05895 1.84580 1.98280 1.86796 1.82462 1.87545 1.85971 1.85248 1.91790 1.92931 2.02117 2.02562 1.94273 1.81456 1.91606 1.92909 1.82270 1.90312 1.88498 2.00507 1.89230 1.90415 1.87120 1.75760 1.96045 1.90718 1.98518 1.94865 1.90102 1.92675 1.90272 1.84852 1.96300 1.91911 1.90002 1.94754 1.88371 1.85657 1.93847 1.93096 1.90395 1.98895 1.91165 1.89248 1.93049 1.87707 1.85793 1.90871 1.76886 1.98020 1.94560 1.91266 1.94447 1.98430 1.89903 1.87960 1.91960 1.92176 1.85465 2.22471 2.19214 1.86529 1.97118 1.90430 1.89821 1.89473 1.93280 1.85911 1.91449 1.90455 1.93514 1.92232 1.92898 1.85758 1.86906 2.26341 2.15051 1.93924 1.93745 1.92475 1.87895 1.89965 1.88207 1.90169 1.98568 1.95001 1.87320 1.86488 1.88311 2.13346 2.09406 2.05555 2.15030 1.92640 2.20644 1.93441 1.91463 1.91505 1.87030 1.92513 1.90362 3.02602 -1.20219 0.96151 0.17291 -1.96155 2.28037 -2.14517 2.12122 -0.13099 -1.14862 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1.85275 1.91741 1.92980 2.02071 2.02552 1.94338 1.81392 1.91618 1.92886 1.82288 1.90306 1.88500 2.00461 1.89251 1.90439 1.87127 1.75764 1.96036 1.90724 1.98522 1.94871 1.90093 1.92676 1.90261 1.84866 1.96290 1.91901 1.90019 1.94751 1.88373 1.85664 1.93862 1.93079 1.90389 1.98872 1.91165 1.89262 1.93066 1.87704 1.85788 1.90872 1.76901 1.98010 1.94537 1.91271 1.94459 1.98413 1.89906 1.87967 1.91964 1.92179 1.85466 2.22473 2.19222 1.86519 1.97102 1.90425 1.89832 1.89470 1.93296 1.85910 1.91441 1.90467 1.93499 1.92259 1.92880 1.85763 1.86912 2.26349 2.15037 1.93922 1.93742 1.92468 1.87894 1.89978 1.88208 1.90188 1.98577 1.94963 1.87330 1.86491 1.88311 2.13351 2.09402 2.05554 2.15034 1.92636 2.20643 1.93441 1.91465 1.91506 1.87032 1.92519 1.90352 3.02670 -1.20196 0.96142 0.17270 -1.96195 2.27999 -2.14420 2.12223 -0.12937 -1.15142 1.05750 3.01038 2.63358 -1.48525 0.55687 -0.03323 3.09854 1.08827 -2.90529 -0.93151 -0.96122 1.32840 -2.98100 -3.08680 -0.79717 1.17661 -1.28368 2.73694 0.70440 0.76276 -1.49981 2.75083 2.92881 0.66624 -1.36630 0.90675 3.00953 -1.15664 -1.09732 1.00547 3.12249 3.00910 -1.17130 0.94572 -2.80726 1.30306 -0.71773 -0.77533 -2.94819 1.31420 1.37273 -0.80013 -2.82092 -0.01282 2.17437 -2.21344 -2.35828 -0.17109 1.72428 1.96454 -2.13146 -0.23608 -0.89265 -3.02185 1.14077 1.36845 -0.76075 -2.88132 -2.88912 1.26486 -0.85570 1.08694 3.11363 -0.96858 -1.07357 0.95313 -3.12909 -3.11097 -1.08428 1.11669 1.15878 -0.95957 -3.07117 -2.98619 1.17865 -0.93295 -0.79249 -2.91084 1.26075 1.58154 -1.51277 -0.52897 2.65991 -2.68382 0.50506 2.56111 0.33862 -1.66305 -1.41697 2.64372 0.64205 0.58785 -1.63465 2.64687 -0.74147 -2.79459 1.40167 -2.95060 1.27946 -0.80746 1.30240 -0.75072 -2.83765 2.74275 -1.27281 0.79555 0.71370 2.98132 -1.23350 -1.48098 0.78664 2.85501 0.95204 -1.15658 3.10524 3.00042 0.89179 -1.12957 -1.25003 2.92453 0.90317 -1.01719 1.07315 -3.12529 -3.07710 -0.98675 1.09799 1.15209 -3.04074 -0.95600 -3.07726 -0.98786 1.14951 -0.93484 1.15456 -2.99126 1.11139 -3.08240 -0.94503 -1.26859 0.78713 2.87357 0.83208 2.88779 -1.30894 2.99205 -1.23542 0.85103 -1.48220 2.65538 0.65198 0.66064 -1.48497 2.79482 2.79189 0.64629 -1.35711 0.99587 3.10357 -1.13904 -3.12468 -1.01698 1.02359 -1.10244 1.00526 3.04583 0.36953 2.50381 -1.74121 -1.57214 0.56215 2.60031 2.55024 -1.59866 0.43950 -0.48215 2.63770 1.54681 -1.61653 -2.59372 0.52612 -3.10983 0.05176 -0.01440 -3.13600 -1.10098 3.08539 1.03762 1.01307 -1.08374 -3.13152 3.04831 0.95149 -1.09628 0.00385 -3.12093 3.12061 -0.00418 0.80161 -1.26028 2.93205 -2.35019 1.87110 -0.21976 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000164 0.000021 0.004981 0.001012 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.334381e-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 R62 1 1 2 2 3 3 4 4 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18 19 19 20 21 21 21 22 22 23 24 24 24 25 25 25 26 26 27 28 28 28 11 16 11 52 12 53 15 27 20 27 8 10 16 17 9 15 29 11 14 20 12 13 30 12 31 21 24 25 18 32 33 19 34 35 36 22 37 38 19 23 39 40 41 23 22 42 43 44 45 26 46 47 48 49 50 51 54 55 28 56 57 58 1.4845 1.4928 1.432 0.9981 1.4655 1.0105 1.5064 1.4039 1.2685 1.2521 1.5746 1.5902 1.5536 1.5534 1.5956 1.5479 1.1123 1.5481 1.5546 1.5385 1.5588 1.5809 1.1125 1.5584 1.1027 1.5579 1.5554 1.5563 1.5566 1.0982 1.1036 1.5519 1.1054 1.1051 1.1016 1.5421 1.1074 1.111 1.5685 1.5289 1.1029 1.1066 1.1044 1.4996 1.5407 1.111 1.1078 1.107 1.1071 1.3575 1.1034 1.1071 1.1069 1.1064 1.1035 1.1042 1.096 1.0968 1.5125 1.1029 1.105 1.0996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A122 A123 A124 11 11 12 15 8 8 8 10 10 16 7 7 7 9 9 15 8 8 8 11 11 14 7 7 7 12 12 13 1 1 1 2 2 9 3 3 3 10 10 11 10 10 10 21 21 24 9 9 9 18 18 32 4 4 4 8 8 19 1 1 1 7 7 35 7 7 7 22 22 37 14 14 14 19 19 23 15 15 15 18 18 40 5 5 9 13 13 13 22 22 42 17 17 17 21 21 44 18 18 20 13 13 13 46 46 47 13 13 13 49 49 50 23 23 54 4 4 6 27 27 27 56 56 57 1 2 3 4 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 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 16 52 53 27 10 16 17 16 17 17 9 15 29 15 29 29 11 14 20 14 20 20 12 13 30 13 30 30 2 9 12 9 12 12 10 11 31 11 31 31 21 24 25 24 25 25 18 32 33 32 33 33 8 19 34 19 34 34 7 35 36 35 36 36 22 37 38 37 38 38 19 23 39 23 39 39 18 40 41 40 41 41 9 23 23 22 42 43 42 43 43 21 44 45 44 45 45 20 26 26 46 47 48 47 48 48 49 50 51 50 51 51 54 55 55 6 28 28 56 57 58 57 58 58 110.8331 106.7738 107.487 116.2078 105.353 109.1692 109.077 109.4249 112.3243 111.2861 109.1169 118.8753 104.5705 112.753 108.3207 102.1796 108.5707 110.9056 105.8471 113.4707 116.7531 100.9034 107.128 117.9692 105.7566 113.6062 107.0265 104.5431 107.4552 106.5537 106.1391 109.8879 110.5414 115.8046 116.0598 111.3102 103.9666 109.7821 110.529 104.4331 109.0408 108.0014 114.8819 108.4207 109.0997 107.2117 100.7033 112.3258 109.2732 113.7426 111.6496 108.9205 110.3944 109.0178 105.9122 112.4717 109.9569 108.8629 111.586 107.9284 106.3735 111.0659 110.6358 109.0883 113.9585 109.5292 108.4312 110.6087 107.548 106.4513 109.361 101.3482 113.457 111.4748 109.5873 111.4099 113.6917 108.8063 107.6933 109.9848 110.1088 106.2635 127.4665 125.6004 106.8733 112.9405 109.1084 108.7596 108.5602 110.7412 106.5191 109.6923 109.1226 110.8752 110.1411 110.5226 106.4315 107.089 129.6838 123.215 111.1103 111.0077 110.2799 107.6561 108.8421 107.8349 108.9587 113.7711 111.7271 107.3266 106.85 107.8944 122.2384 119.9808 117.7743 123.2032 110.3748 126.4199 110.8338 109.7001 109.7245 107.1603 110.3018 109.0693 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 16 16 16 11 11 11 52 52 52 53 53 53 27 27 27 15 15 10 10 10 16 16 16 17 17 17 8 8 8 16 16 16 17 17 17 8 8 8 10 10 10 17 17 17 8 8 8 10 10 10 16 16 16 7 7 7 15 15 15 29 29 29 7 7 7 9 9 9 29 29 29 8 8 8 14 14 14 20 20 20 8 8 8 11 11 11 20 20 20 8 8 11 11 14 14 7 7 7 13 13 13 30 30 30 7 7 7 12 12 12 30 30 30 1 1 1 2 2 2 9 9 9 10 10 10 24 24 24 25 25 25 10 10 10 21 21 21 25 25 25 10 10 10 21 21 21 24 24 24 9 9 9 32 32 32 33 33 33 4 4 4 8 8 8 34 34 34 7 7 7 37 37 37 38 38 38 14 14 14 23 23 23 39 39 39 14 14 19 19 39 39 5 5 9 9 13 13 13 42 42 42 43 43 43 18 18 20 20 4 4 4 6 6 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 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 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 21 21 23 23 23 23 27 27 27 27 27 11 11 11 16 16 16 11 11 11 12 12 12 15 15 15 27 27 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 20 20 20 20 20 20 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 23 22 22 22 22 22 22 22 22 22 26 26 26 26 28 28 28 28 28 2 9 12 7 35 36 1 9 12 10 11 31 8 19 34 6 28 9 15 29 9 15 29 9 15 29 12 13 30 12 13 30 12 13 30 1 35 36 1 35 36 1 35 36 22 37 38 22 37 38 22 37 38 11 14 20 11 14 20 11 14 20 4 19 34 4 19 34 4 19 34 1 2 12 1 2 12 1 2 12 18 32 33 18 32 33 18 32 33 5 23 5 23 5 23 3 11 31 3 11 31 3 11 31 21 24 25 21 24 25 21 24 25 3 10 31 3 10 31 3 10 31 22 42 43 22 42 43 22 42 43 46 47 48 46 47 48 46 47 48 49 50 51 49 50 51 49 50 51 19 23 39 19 23 39 19 23 39 18 40 41 18 40 41 18 40 41 21 44 45 21 44 45 21 44 45 15 40 41 15 40 41 15 40 41 20 26 20 26 20 26 18 26 18 26 17 44 45 17 44 45 17 44 45 54 55 54 55 56 57 58 56 57 173.3784 -68.8802 55.0905 9.907 -112.3884 130.6558 -122.9092 121.5369 -7.5054 -65.8109 60.7131 172.596 150.8608 -85.1196 31.8719 -1.928 177.5818 62.3548 -166.4525 -53.3561 -55.0691 76.1236 -170.78 -176.8648 -45.6722 67.4242 -73.583 156.7671 40.3281 43.6677 -85.9821 157.5788 167.7879 38.138 -78.301 51.9483 172.4225 -66.2769 -62.8746 57.5995 178.9001 172.3991 -67.1267 54.1738 -160.8164 74.6915 -41.09 -44.4023 -168.8944 75.3242 78.6785 -45.8136 -161.595 -0.7405 124.5763 -126.8267 -135.1343 -9.8175 98.7795 112.5404 -122.1428 -13.5458 -51.1119 -173.1177 65.3874 78.4444 -43.5614 -165.0563 -165.5009 72.4933 -49.0015 62.2916 178.4148 -55.4721 -61.5061 54.6171 -179.2698 -178.2384 -62.1152 63.9979 66.3932 -54.978 -175.9713 -171.0917 67.5371 -53.4562 -45.4007 -166.7719 72.2348 90.5733 -86.7175 -30.3465 152.3626 -153.805 28.9041 146.7391 19.4525 -95.226 -81.1739 151.5394 36.861 33.6879 -93.5987 151.7229 -42.4483 -160.0701 80.3472 -169.0302 73.3479 -46.2348 74.6422 -42.9796 -162.5623 157.1258 -72.9759 45.539 40.9007 170.7989 -70.6861 -84.8806 45.0177 163.5326 54.5237 -66.3017 177.8833 171.8805 51.055 -64.76 -71.6717 167.5028 51.6878 -58.3716 61.3991 -179.1509 -176.3919 -56.6212 62.8288 65.9479 -174.2814 -54.8314 -176.4021 -56.7062 65.7695 -53.6383 66.0576 -171.4667 63.5777 -176.7265 -54.2507 -72.6723 45.1219 164.6561 47.6911 165.4852 -74.9806 171.451 -70.7549 48.7793 -84.9512 152.1124 37.3297 37.8317 -85.1047 160.1126 159.9482 37.0118 -77.771 57.0498 177.7918 -65.2944 -179.0383 -58.2964 58.6175 -63.1739 57.5681 174.4819 21.1804 143.4683 -99.7564 -90.065 32.2229 148.9982 146.1312 -91.5809 25.1944 -27.6699 151.0713 88.5814 -92.6774 -148.6528 30.0884 -178.1323 3.0256 -0.7768 -179.6189 -63.0681 176.8083 59.4856 58.0688 -62.0547 -179.3775 174.676 54.5525 -62.7702 0.2471 -178.8065 178.8089 -0.2448 45.9651 -72.1709 168.0256 -134.5446 107.3193 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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0.16089 0.09589 -0.11115 -0.09634 0.11071 0.19017 -0.03214 0.15645 -0.00072 -0.20088 0.02264 -0.03174 0.02742 0.03423 -0.09520 0.04980 -0.00890 0.00378 0.02808 0.02252 0.00170 0.00256 -0.01022 0.02151 -0.00225 0.00529 0.01288 -0.00033 0.00098 -0.00111 -0.00472 0.00908 -0.00006 0.00258 -0.00238 -0.00139 0.00324 0.00117 0.00124 0.00100 -0.00044 0.00251 0.00026 -0.00014 0.00216 0.00117 0.00072 0.00305 0.00097 -0.00027 0.00007 -0.00014 0.00019 -0.00015 0.00045 -0.00001 0.00005 -0.00002 0.00004 0.00010 -0.00005 0.00003 -0.00006 0.00012 -0.00035 0.00028 0.00043 0.00002 0.00031 0.00011 -0.00001 0.00361 0.00004 0.00001 -0.00009 0.00005 -0.00007 0.00005 0.00002 -0.00055 0.00006 -0.00944 0.00067 -0.01320 -0.00307 0.00027 0.00039 -0.00073 -0.00076 0.00067 0.00091 0.00119 0.00086 0.00653 0.00043 0.00098 0.00088 -0.00063 -0.01561 0.00714 -0.00697 -0.00717 -0.00700 0.01247 -0.01044 0.01108 -0.00416 -0.00525 0.00353 0.00089 -0.03293 0.00034 -0.02287 -0.00318 -0.00386 0.00282 0.00719 -0.00545 -0.02346 -0.00461 -0.01726 0.00981 -0.00557 0.01876 -0.01357 -0.05929 -0.03170 0.06281 -0.15041 -0.03520 0.02985 -0.01601 -0.03168 -0.02478 -0.00046 -0.01038 -0.00374 -0.02728 0.01467 -0.01640 0.03047 -0.02084 -0.00384 0.03031 0.02167 0.01614 0.00056 -0.00332 0.01551 -0.00936 0.03265 -0.02070 -0.00104 -0.01079 0.00889 0.00288 0.01013 -0.00429 -0.01475 -0.01103 0.03420 0.02619 -0.16108 -0.25574 -0.04542 -0.22848 0.11954 -0.76614 0.08163 0.10067 -0.07553 -0.09454 0.13198 0.01711 -0.22898 -0.44100 -0.01319 -0.24517 0.03499 -0.28444 0.02212 0.00389 0.56079 -0.18307 0.00961 -0.00174 -0.42112 -0.17873 -0.48585 0.52838 0.73723 -0.01551 0.32954 0.71759 0.04399 -0.48839 -1.00754 -0.03808 0.05310 -0.00240 0.19174 0.15963 -0.36157 -0.12113 0.19293 -0.01164 0.17607 0.18092 -0.04970 -0.09401 -0.12873 -0.26902 -0.00057 0.07400 0.42685 -0.00350 0.38770 -0.15202 0.26262 0.43485 -0.10497 -0.33618 -0.05517 0.11972 -0.45406 -0.15888 0.07888 -0.34471 0.17356 -0.00738 -0.04304 0.03107 0.01523 -0.17937 -0.32432 -0.07316 0.06861 0.15067 -0.25174 0.18020 0.15159 0.28646 -0.08368 -0.31281 -0.15880 0.03094 -0.10810 0.02496 0.21644 0.11567 0.33098 -0.09294 0.16349 0.13924 0.02170 0.03363 0.03955 -0.14983 -0.03449 -0.04503 0.09412 -0.51374 0.09530 0.22535 -0.09387 -0.11232 0.15768 -0.03823 -0.07865 -0.10587 -0.10274 0.06184 -0.11596 -0.10684 0.00535 -0.02338 -0.02632 0.24705 -0.39845 0.02113 -0.25918 -0.03592 -0.39678 -0.26879 -0.12167 0.35023 -0.04930 0.08476 0.28621 0.17170 0.05509 -0.20065 0.03024 -0.10234 0.18951 0.75868 -0.20384 -1.00204 -0.47966 0.06524 0.46647 -0.41326 0.10532 0.25847 0.07339 0.40175 -0.10753 -0.06037 -0.02100 0.26849 -0.00826 -0.26415 0.26005 0.09973 0.22670 0.35762 -0.10870 0.35161 -0.84159 -0.26312 0.96898 -0.51965 1.08722 0.97126 -0.32506 0.46976 -0.22521 -0.26670 -0.33390 -0.46288 -0.01635 -0.16233 0.23808 -0.20338 0.41989 0.03554 -0.10922 0.16792 0.13650 -0.16076 -0.24289 -0.03959 -0.02369 0.16263 -0.26722 -0.18653 -0.01240 -0.26728 0.05444 0.27589 -0.09455 0.09691 -0.06877 -0.11209 0.13896 0.00622 0.07615 0.03354 0.08082 -0.22237 -0.03837 0.03631 -0.02286 0.01687 0.04998 -0.02609 -0.06640 -0.00054 0.00557 -0.00253 0.03954 -0.11612 0.00012 -0.03828 0.03416 0.03098 -0.02809 -0.01209 -0.00983 -0.01990 0.02189 -0.01369 0.00483 0.00495 -0.02519 -0.00244 0.00509 -0.03958 0.00517 0.00362 -0.00146 -0.00255 -0.00332 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 1 2.2373 -2.9946 -0.1632 3.7416 -145.6322 -180.2376 -170.3642 -6.0583 4.6266 4.4498 19.7791 -14.8263 -4.9529 -6.0583 4.6266 4.4498 0.5236 -11.6056 16.0250 12.8536 60.0569 -29.9807 -5.2280 6.6134 -39.1240 -46.3423 -6282.6179 -4057.0421 -1437.0940 -57.5782 78.8630 -53.7045 46.9300 -29.4294 -27.4187 -1720.0911 -1309.6140 -855.1869 100.1932 29.6711 19.4707 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360.23179999999974 AuxInfo=1/0/N:26,28,24,25,22,21,17,19,14,16,23,27,18,15,8,10,20,12,13,7,9,11,6,5,3,2,1,4/E:(3,4)/CRV:1.3,11.3,12.3,17.3,23.1,24.1/rA:58OOOOO1O1CCCCCCCCCCCCCC3CCC3CCC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s7;s1s2s9;s3s10s11;s10;s9;s4s8;s1s7;s7;s14;s15s18;s5s9;s13;s17s21;s18s20;s13;s13;s23;s4s6;s27;s8;s10;s12;s14;s14;s15;s16;s16;s17;s17;s18;s19;s19;s21;s21;s22;s22;s24;s24;s24;s25;s25;s25;s2;s3;s26;s26;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2389008 0.1841121 0.1328086 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= 324 324 324 324 324 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 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= 26106 NPrTT= 132006 LenC2= 23350 LenP2D= 72814. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 8.07D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 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= 330 330 330 331 331 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1305.32271610813 -1305.53763861777 -0.214922509641 -1305.73762917766 -0.199990559888 -1304.22496784798 1.512661329677 -1305.77746626385 -1.552498415869 -1305.94100423068 -0.163537966834 -1305.94251015846 -0.001505927778 -1305.94309593011 -0.000585771653 -1305.94317239690 -0.000076466790 -1305.94319907145 -0.000026674547 -1305.94294506056 0.000254010890 -1305.94295819935 -0.000013138783 -1305.94295392666 0.000004272688 -1305.94295880635 -0.000004879696 -1305.94295895682 -0.000000150470 -1305.94295895859 -0.000000001766 -1305.94295895871 -0.000000000117 -1305.94295895873 -0.000000000019 -1305.94295895875 -0.000000000022 -1305.94295896 19 1.301337953650e+03 -9.262914078905e+03 3.549302535959e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 369546 IEndB= 369546 NGot= 402653184 MDV= 402416219 LenX= 402416219 LenY= 402300178 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. 8.80227191e-01 -1.17814866e+00 -6.42020152e-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 57 58 8 8 8 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 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 0.001153063 0.011891739 -0.026783983 -0.019258120 -0.007786987 0.001283340 -0.014769947 0.029101148 0.005969386 0.010274877 -0.003224729 -0.030527975 0.031585618 0.036375803 0.023182835 -0.012032366 -0.007836404 0.040601410 -0.005040392 0.001790152 0.000215109 0.003168478 -0.007134486 -0.003158069 -0.014389137 0.008572410 -0.010011499 -0.001634770 -0.012633192 -0.001860837 0.000390207 0.016230668 0.017138729 0.005890073 -0.015472434 0.006005526 0.005659845 0.000734702 -0.000872852 0.001077261 -0.010185119 -0.017044005 0.009219702 0.016650558 0.026668289 -0.000470026 -0.022771311 0.005473437 -0.004089089 -0.001577786 -0.002485732 -0.000597533 0.007902866 0.000179689 -0.001410334 0.009548416 0.008345370 -0.014971027 -0.014573218 -0.004199735 -0.000371013 -0.000095628 -0.001001127 0.001674750 -0.002199125 0.002177377 0.002765534 -0.009159585 -0.011038453 -0.002633148 -0.002238195 0.002367167 0.000161019 -0.001594071 -0.000418161 -0.010495547 0.008965935 0.009349683 -0.004685708 -0.014547830 -0.037012050 -0.005146235 -0.009147436 -0.000237229 0.002769424 -0.000660041 0.005315667 -0.002323893 0.004955099 0.003710591 0.003226431 -0.010063164 -0.014477973 0.001924802 -0.005474785 -0.001594277 0.003529069 0.003904333 -0.000960704 0.000845302 -0.001970412 0.006834285 0.012680382 -0.004165102 -0.000021520 -0.008971747 -0.004157569 0.003997150 -0.007522242 -0.002105009 -0.002596316 -0.002057727 0.002763947 0.007254843 -0.005813321 -0.000748485 -0.000272140 -0.000598697 0.001688277 0.004615566 -0.000085898 -0.010213731 0.000938507 -0.002394780 0.002650080 0.007186016 0.007763087 0.000438762 -0.000993086 -0.000310082 -0.006443616 0.002991726 0.002635263 -0.001892058 -0.007356924 0.002477484 0.007671705 -0.005160769 -0.003266028 0.002621997 0.005651381 0.005255453 -0.003567703 0.000093485 0.005247675 -0.001823820 0.003400553 -0.005582302 -0.004920942 -0.005683569 -0.000746456 0.006521153 -0.004719028 0.013083872 0.007856225 -0.006056359 0.017565465 0.002125809 0.004994476 -0.008442223 0.001646319 0.001586728 0.005289990 0.005621060 0.002563138 0.004633399 0.000417614 -0.007660725 0.001522431 0.005140313 -0.006299652 -0.003360169 -0.003403119 0.000413291 0.040601410 0.009973867 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1306.00175156741 -1306.00174180952 0.000009757890 -1306.00174243744 -0.000000627922 -1306.00204311237 -0.000300674934 -1306.00205065909 -0.000007546714 -1306.00204463765 0.000006021433 -1306.00205185195 -0.000007214294 -1306.00205206231 -0.000000210362 -1306.00205206439 -0.000000002080 -1306.00205206477 -0.000000000384 -1306.00205206497 -0.000000000191 -1306.00205206490 0.000000000065 -1306.00205206 12 1.299656285067e+03 -9.217932035197e+03 3.527574625859e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 369546 IEndB= 369546 NGot= 402653184 MDV= 402416219 LenX= 402416219 LenY= 402300178 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.813456 -18.782362 -18.772099 -18.760106 -18.756722 -18.748720 -10.041455 -10.005083 -10.002932 -9.975823 -9.948284 -9.937797 -9.935585 -9.933366 -9.932492 -9.930998 -9.926071 -9.925122 -9.917989 -9.917633 -9.915380 -9.911229 -9.904655 -9.898146 -9.897559 -9.891896 -9.882071 -9.872216 -1.015978 -0.976363 -0.964360 -0.940301 -0.916747 -0.905981 -0.812284 -0.779020 -0.743111 -0.723192 -0.716029 -0.699447 -0.689740 -0.669303 -0.664269 -0.616832 -0.612577 -0.603266 -0.595261 -0.593837 -0.576120 -0.559254 -0.539053 -0.517976 -0.512536 -0.492581 -0.476067 -0.472171 -0.464884 -0.455341 -0.451628 -0.440473 -0.433614 -0.427777 -0.423485 -0.418113 -0.416680 -0.407516 -0.404636 -0.398076 -0.393726 -0.385117 -0.380225 -0.379726 -0.377138 -0.373123 -0.367717 -0.362059 -0.360010 -0.353726 -0.348404 -0.345500 -0.341284 -0.336838 -0.333762 -0.325631 -0.321917 -0.314548 -0.311890 -0.308422 -0.305842 -0.301994 -0.297114 -0.294056 -0.285254 -0.281437 -0.274841 -0.269827 -0.266000 -0.261487 -0.253744 -0.248472 -0.239143 -0.231672 -0.223873 -0.214669 -0.193733 -0.117344 -0.057884 -0.002368 0.030677 0.038470 0.052140 0.061944 0.072046 0.075046 0.078769 0.089190 0.091870 0.093311 0.098775 0.102132 0.104911 0.108532 0.111939 0.113296 0.115467 0.118104 0.121530 0.125071 0.130662 0.134280 0.137196 0.141025 0.145463 0.149276 0.152495 0.154953 0.160223 0.164098 0.166638 0.167634 0.169099 0.169126 0.175906 0.178477 0.181107 0.183070 0.184643 0.192535 0.196481 0.197525 0.200635 0.206273 0.210858 0.212402 0.218414 0.220026 0.228255 0.234577 0.235657 0.240771 0.245139 0.250175 0.251354 0.253967 0.262309 0.265240 0.269729 0.273947 0.279077 0.280964 0.291914 0.297152 0.301671 0.308139 0.312894 0.324648 0.331298 0.338098 0.342614 0.344188 0.349730 0.352651 0.356030 0.359912 0.362672 0.369918 0.378545 0.380018 0.383879 0.392652 0.396600 0.398196 0.407768 0.410137 0.414789 0.429604 0.431947 0.438386 0.443731 0.449029 0.453805 0.458324 0.474024 0.478151 0.479078 0.484165 0.495467 0.497044 0.500492 0.506792 0.519316 0.528725 0.533073 0.542245 0.548871 0.557432 0.568106 0.575888 0.585930 0.588416 0.602195 0.611334 0.619126 0.622154 0.625061 0.636824 0.641376 0.659400 0.665710 0.675794 0.686732 0.695397 0.704845 0.720295 0.748630 0.765173 0.774230 0.798830 0.812123 0.825876 0.828255 0.836585 0.844151 0.853600 0.858624 0.862963 0.879139 0.890885 0.896602 0.907732 0.924377 0.930462 0.943633 0.948832 0.965206 0.977796 0.983385 0.988024 0.999548 1.003807 1.014858 1.032404 1.035023 1.043886 1.051345 1.055800 1.067502 1.071235 1.078269 1.089658 1.097873 1.102014 1.119654 1.123645 1.145896 1.151496 1.155259 1.159327 1.178345 1.184949 1.189458 1.192866 1.200315 1.208863 1.219198 1.225985 1.228155 1.234678 1.248498 1.258752 1.267110 1.286594 1.290404 1.305650 1.328365 1.345238 1.355870 1.396107 1.403497 1.435252 1.442227 1.466820 1.482275 1.567200 1.596458 1.640758 1.672549 1.730054 1.830335 1.853164 1.871184 1.927217 22.369050 22.370759 22.461871 22.541236 22.552550 22.592550 22.597285 22.600939 22.615415 22.627113 22.642871 22.666342 22.675069 22.681021 22.690295 22.697802 22.706386 22.715410 22.733496 22.743875 22.762748 22.806489 41.521931 41.530737 41.541583 41.587016 41.590063 41.637688 29.115243 29.116578 29.117027 29.116343 29.116131 29.117223 15.957884 15.953269 15.959151 15.958443 15.956996 15.956697 15.956039 15.953391 15.957739 15.954491 15.957355 15.954823 15.954720 15.956253 15.960265 15.956548 15.956494 15.955335 15.957238 15.956995 15.955826 15.955702 2.474905 2.497868 2.434323 2.795970 2.535565 2.615993 1.445083 1.387594 1.463213 1.558513 1.478367 1.484780 1.523531 1.553357 1.619285 1.342204 1.473414 1.517311 1.545528 1.560576 1.501618 1.613381 1.517330 1.512708 1.501042 1.305250 1.458548 1.381310 1.350386 1.422443 1.664301 1.293586 1.430618 1.302871 1.304824 1.566819 1.440251 1.348157 1.367390 1.228414 1.596789 1.243869 1.364038 1.325798 1.222359 1.263496 1.319397 1.313968 1.371564 1.352160 1.550656 1.411260 1.427492 1.410761 1.438908 1.604318 1.307727 1.469415 1.471996 1.389133 1.378951 1.558168 1.257682 2.009654 1.656125 1.770968 1.492365 1.906634 1.864957 1.790484 1.434523 1.853069 2.421931 2.250805 2.162769 2.308584 2.296541 1.744122 2.255629 1.797011 1.930425 1.930332 1.808773 1.536493 1.304730 1.277209 1.375494 1.338503 1.333304 1.374210 1.410313 1.326888 1.374766 1.246281 1.320319 1.368223 1.420879 1.561876 1.541617 1.240724 1.216892 1.270075 1.602763 1.504671 1.327073 1.376260 1.528647 1.416813 1.506623 1.570187 1.546184 1.383133 1.432938 1.407395 1.242742 1.482486 1.524800 1.427462 1.694201 1.496191 1.504119 1.616733 1.399804 1.511045 1.680792 1.477679 1.698506 1.607411 1.620748 1.733294 1.565885 1.792209 1.857060 1.733903 1.634691 1.551623 1.460589 1.672457 2.088085 1.421930 1.702760 1.716513 1.757588 1.595447 1.782192 2.048794 1.998355 1.506687 1.775876 1.573504 1.935911 2.042549 1.958334 1.658325 1.895982 2.179356 2.032980 1.994367 2.116563 2.200047 2.353080 2.308553 2.228897 2.317873 2.321836 2.386394 2.162269 2.031388 2.068141 2.134175 1.876624 2.124698 2.060662 2.066565 2.517398 2.425767 2.409766 2.248972 2.263125 2.302545 2.083288 2.278287 2.327307 2.178897 1.984995 2.095444 2.055089 2.105995 2.023876 2.318138 1.925384 2.062394 1.894137 2.149210 2.104583 2.367963 2.087368 2.523744 1.965213 1.995010 2.338163 2.221394 2.333746 2.218941 2.325095 2.564171 2.346545 2.189233 2.230752 2.485489 2.524674 2.680539 2.444424 2.655800 2.680654 2.915462 2.637494 2.681091 2.601541 2.874208 2.788017 2.882575 2.809631 2.936504 2.835669 2.984308 2.988350 2.874735 2.878548 3.020685 3.012348 2.850770 2.996489 2.964497 2.829054 2.829530 2.776857 2.851143 2.872046 2.895351 2.771805 2.868370 2.872296 2.857104 2.880811 2.979688 2.778657 2.876089 2.904966 2.961169 2.802503 2.801512 2.918912 2.863463 2.780333 2.838585 2.811112 2.957095 2.930768 2.853985 2.843715 3.059570 2.826537 2.838446 2.896015 2.798373 2.891494 2.986385 3.056637 3.266220 2.996674 3.458637 3.187271 3.055305 3.249538 3.580631 3.744118 4.034971 5.011962 5.044377 4.993187 5.146881 5.090399 5.367854 57.407332 57.411606 57.413121 57.407846 57.412060 57.412780 57.393512 57.398787 57.402903 57.402306 57.392736 57.396347 57.401360 57.399320 57.396892 57.381931 57.393163 57.380135 57.408002 57.398961 57.407528 57.409535 105.844318 105.845462 105.841916 105.844030 105.844464 105.836147 1.299656285067D+03 PT39016.500S 2017-08-31T07:58:47.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S 1.13230 0.85934 0.93860 0.91204 1.36064 0.95285 1.13331 0.44996 0.10686 0.35513 1.13228 0.85942 0.94507 0.89867 1.13155 1.11197 1.22317 0.33003 0.34748 0.41704 1.13228 0.85943 0.94258 0.91493 1.07654 1.12032 1.27254 0.25726 0.35852 0.44003 1.13226 0.85936 0.93855 0.90321 1.14633 1.11906 1.20894 0.29670 0.29639 0.35132 1.13248 0.85914 0.97837 0.84471 1.25627 1.09098 1.04476 0.31640 0.27714 0.31746 1.13249 0.85918 0.97461 0.84787 1.15924 1.08286 1.15520 0.37387 0.36363 0.26267 1.17433 0.81374 0.71157 0.59626 0.84461 0.86955 0.86246 -0.00018 -0.02379 -0.13024 1.17432 0.81378 0.71177 0.68621 0.85833 0.85344 0.90424 0.04962 0.07525 0.24262 1.17424 0.81368 0.71645 0.56693 0.87676 0.87867 0.87095 -0.03689 -0.00084 -0.09551 1.17432 0.81382 0.71411 0.64762 0.85624 0.86833 0.89782 -0.05857 0.06352 0.17481 1.17448 0.81361 0.74527 0.54501 0.93367 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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 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 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 -0.201026 -0.396682 -0.374426 -0.252109 -0.117704 -0.211605 0.281668 -0.369591 0.235555 -0.152021 0.095555 -0.365463 0.330990 -0.607326 -0.009196 -0.446566 -0.527936 -0.325164 -0.543364 -0.145593 -0.466315 -0.474923 0.592191 -0.797434 -0.776225 -0.800075 0.240735 -0.759955 0.279645 0.255668 0.240489 0.261382 0.286738 0.247067 0.208549 0.250484 0.236106 0.204420 0.258646 0.245708 0.254404 0.202877 0.210315 0.208908 0.219687 0.197848 0.235233 0.229161 0.219791 0.229839 0.212604 0.362692 0.344178 0.235092 0.268024 0.246175 0.245378 0.246892 0.00000 -18.74872 -10.04146 -10.00508 -10.00293 -9.97582 -9.94828 -9.93780 -9.93558 -9.93337 -9.93249 -9.93100 -9.92607 -9.92512 -9.91799 -9.91763 -9.91538 -9.91123 -9.90466 -9.89815 -9.89756 -9.89190 -9.88207 -9.87222 -1.01598 -0.97636 -0.96436 -0.94030 -0.91675 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0.17343 0.07741 0.04820 1.17429 0.81408 0.72219 0.66480 0.88619 0.86306 0.91199 0.14690 0.09431 0.21327 1.17467 0.81343 0.79067 0.42993 0.89308 0.78945 0.76294 0.06699 0.17278 0.18591 1.17431 0.81412 0.72167 0.65781 0.90004 0.86699 0.88572 0.16795 0.09529 0.16624 1.17427 0.81417 0.71870 0.65383 0.85473 0.89249 0.91673 0.06497 0.14742 0.21631 1.17444 0.81388 0.76101 0.32859 0.87871 0.86798 0.83062 -0.20709 -0.05944 0.04593 1.17426 0.81419 0.72334 0.72733 0.89272 0.90835 0.90383 0.19734 0.20365 0.22529 1.17425 0.81421 0.72171 0.72706 0.90366 0.91793 0.88576 0.23024 0.24019 0.16727 1.17443 0.81411 0.75327 0.70337 0.95363 0.85801 0.79576 0.30214 0.20522 0.19938 1.17469 0.81400 0.81298 0.22977 0.73466 0.77844 0.90979 0.13758 0.08839 0.03387 1.17417 0.81431 0.72633 0.71994 0.93931 0.92949 0.87788 0.21192 0.20236 0.16300 0.51500 0.21725 0.51445 0.25835 0.51800 0.18301 0.51080 0.21140 0.51051 0.20725 0.51252 0.22211 0.52002 0.27566 0.51544 0.25486 0.51621 0.25816 0.51402 0.28860 0.51621 0.23336 0.51157 0.25999 0.51225 0.23891 0.51390 0.29606 0.51456 0.27939 0.51385 0.28184 0.51555 0.27176 0.50781 0.21971 0.51205 0.28702 0.51122 0.28614 0.51085 0.27401 0.51575 0.26996 0.51241 0.25751 0.46904 0.14928 0.45745 0.17040 0.51228 0.24429 0.50773 0.23006 0.50382 0.24856 0.50194 0.24682 0.50504 0.24601 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 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 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 -0.214374 -0.428903 -0.454889 -0.286742 -0.245998 -0.244206 0.270853 -0.322030 0.224795 -0.156599 0.098496 -0.363568 0.315039 -0.592410 -0.061616 -0.403385 -0.508989 -0.291402 -0.491090 -0.079839 -0.450148 -0.453617 0.565364 -0.770317 -0.782274 -0.759308 0.285835 -0.758712 0.267757 0.227209 0.298985 0.277800 0.282239 0.265369 0.204328 0.229699 0.225634 0.197384 0.250431 0.228438 0.248836 0.190034 0.206043 0.204311 0.212684 0.272482 0.200929 0.202635 0.215146 0.214293 0.230074 0.381685 0.372145 0.243429 0.262212 0.247625 0.251241 0.248957 0.00000 -7.76182597e-01 -9.34508761e-01 7.42863221e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9729 -2.3753 1.8882 3.6193 -159.4086 -171.8492 -174.2951 -14.7359 3.7202 12.4011 9.1090 -3.3316 -5.7774 -14.7359 3.7202 12.4011 -85.8159 8.8978 49.3390 -29.3576 18.3619 -18.2498 -23.3176 -1.9991 -24.0876 -45.4641 -5982.7959 -4241.4632 -1653.0763 -214.6095 36.0710 -113.8940 61.5508 -30.3446 -40.8082 -1754.0346 -1242.8789 -930.1700 105.0596 49.3861 -3.3781 0 -1306.0020521 5.12E-9 3.709E-5 6.7723368,-2.4769615,-4.2953753,-10.9557611,2.7658531,9.2198804 C01 [X(C22H30O6)] -0.7761826 -0.9345088 0.7428632 @ -0.000035639 -0.000042115 -0.000001859 0.000079011 0.000023093 0.000095862 0.000075016 -0.000079846 -0.000024438 -0.000018439 0.000050467 -0.000016892 -0.000000377 -0.000001752 0.000030963 -0.000054241 0.000035794 -0.000027355 0.000017752 0.000019204 0.000007805 0.000037821 -0.000014739 0.000002379 -0.000009246 0.000116038 -0.000019468 0.000027350 -0.000058937 0.000025233 0.000061767 0.000051708 -0.000100474 -0.000153185 0.000117849 0.000102674 -0.000004460 0.000013666 0.000008636 0.000012731 -0.000009465 0.000034630 -0.000034377 -0.000030437 0.000019563 0.000007378 -0.000018473 -0.000023479 -0.000018069 -0.000035037 0.000002946 0.000014845 0.000014805 0.000003722 -0.000014570 0.000010762 0.000027281 0.000061819 0.000039997 -0.000003276 0.000012809 0.000009875 -0.000002755 0.000003123 -0.000030018 0.000010968 -0.000033401 -0.000057899 -0.000011457 0.000005503 0.000028155 -0.000009468 -0.000023583 -0.000009771 -0.000029275 -0.000000114 -0.000003525 0.000049184 0.000128237 -0.000130551 0.000042016 -0.000034310 0.000021091 -0.000003114 -0.000003711 0.000000129 0.000009107 0.000014448 0.000007513 -0.000025487 0.000043932 0.000072698 0.000049014 0.000001162 -0.000005005 -0.000010005 -0.000010194 -0.000003896 -0.000002528 0.000020007 -0.000002986 0.000001185 0.000018856 -0.000010143 -0.000014314 0.000011716 0.000009487 0.000000016 -0.000003957 0.000008456 -0.000000260 0.000008921 -0.000010283 -0.000005780 -0.000001242 -0.000007051 -0.000004049 0.000003265 -0.000007684 -0.000007788 0.000004840 -0.000005792 0.000008599 0.000003557 -0.000001138 -0.000009364 0.000005593 0.000002684 0.000001447 -0.000001321 -0.000002295 -0.000026717 -0.000000506 0.000015906 -0.000008591 -0.000008333 0.000007237 -0.000009102 0.000006742 -0.000004740 0.000000334 -0.000013939 -0.000000120 -0.000010085 -0.000004370 0.000006756 -0.000016404 -0.000007550 0.000003600 -0.000014265 -0.000014487 0.000031488 0.000000069 -0.000128097 -0.000063906 -0.000021148 -0.000031989 -0.000075102 -0.000078960 -0.000004082 0.000004297 0.000008687 0.000002741 -0.000011849 0.000008974 -0.000006296 0.000018897 0.000005751 -0.000015902 -0.000014080 -0.000010796 -0.000000953 0.000006980 -0.000008091 360.23179999999974 AuxInfo=1/0/N:26,28,24,25,22,21,17,19,14,16,23,27,18,15,8,10,20,12,13,7,9,11,6,5,3,2,1,4/E:(3,4)/CRV:1.3,11.3,12.3,17.3,23.1,24.1/rA:58OOOOO1O1CCCCCCCCCCCCCC3CCC3CCC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s7;s1s2s9;s3s10s11;s10;s9;s4s8;s1s7;s7;s14;s15s18;s5s9;s13;s17s21;s18s20;s13;s13;s23;s4s6;s27;s8;s10;s12;s14;s14;s15;s16;s16;s17;s17;s18;s19;s19;s21;s21;s22;s22;s24;s24;s24;s25;s25;s25;s2;s3;s26;s26;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2103 CBGUSER 000157135 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 168 C1[X(C22H30O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 360.23179999999974 0 1 AuxInfo=1/0/N:26,28,24,25,22,21,17,19,14,16,23,27,18,15,8,10,20,12,13,7,9,11,6,5,3,2,1,4/E:(3,4)/CRV:1.3,11.3,12.3,17.3,23.1,24.1/rA:58OOOOO1O1CCCCCCCCCCCCCC3CCC3CCC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s7;s1s2s9;s3s10s11;s10;s9;s4s8;s1s7;s7;s14;s15s18;s5s9;s13;s17s21;s18s20;s13;s13;s23;s4s6;s27;s8;s10;s12;s14;s14;s15;s16;s16;s17;s17;s18;s19;s19;s21;s21;s22;s22;s24;s24;s24;s25;s25;s25;s2;s3;s26;s26;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3534.inp" -scrdir="/scratch/" chk=000157135-Freq.chk nprocshared=8 mem=21GB #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 000157135 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 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 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.001940 0.000242 0.120836 0.022751 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.753500e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3084.6990770236 340 792 340 105 105 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 C22H30O6 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 0 360.23179999999974 AuxInfo=1/0/N:26,28,24,25,22,21,17,19,14,16,23,27,18,15,8,10,20,12,13,7,9,11,6,5,3,2,1,4/E:(3,4)/CRV:1.3,11.3,12.3,17.3,23.1,24.1/rA:58OOOOO1O1CCCCCCCCCCCCCC3CCC3CCC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s7;s1s2s9;s3s10s11;s10;s9;s4s8;s1s7;s7;s14;s15s18;s5s9;s13;s17s21;s18s20;s13;s13;s23;s4s6;s27;s8;s10;s12;s14;s14;s15;s16;s16;s17;s17;s18;s19;s19;s21;s21;s22;s22;s24;s24;s24;s25;s25;s25;s2;s3;s26;s26;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2389008 0.1841121 0.1328086 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= 26106 NPrTT= 132006 LenC2= 23350 LenP2D= 72814. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 8.07D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 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= 329 329 330 330 330 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1305.42560693031 -1305.62006835828 -0.194461427971 -1305.76973208046 -0.149663722178 -1304.48044477924 1.289287301218 -1305.87175097923 -1.391306199985 -1305.98979530722 -0.118044327990 -1306.00037372761 -0.010578420393 -1306.00136138402 -0.000987656411 -1306.00142027860 -0.000058894579 -1306.00146840002 -0.000048121417 -1306.00176231631 -0.000293916292 -1306.00176359068 -0.000001274367 -1306.00176311145 0.000000479229 -1306.00176447664 -0.000001365197 -1306.00176461182 -0.000000135176 -1306.00176461643 -0.000000004615 -1306.00176461738 -0.000000000948 -1306.00176461742 -0.000000000040 -1306.00176461742 -0.000000000003 -1306.00176462 19 1.299657545587e+03 -9.217933458551e+03 3.527575071323e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1700485969. IVT= 370794 IEndB= 370794 NGot= 2818572288 MDV= 1137912060 LenX= 1137912060 LenY= 1137796019 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 57970 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 2818571364 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1700132056. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 57970 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 174 vectors produced by pass 0 Test12= 2.47D-14 1.00D-09 XBig12= 3.12D+02 6.42D+00. AX will form 174 AO Fock derivatives at one time. 174 vectors produced by pass 1 Test12= 2.47D-14 1.00D-09 XBig12= 9.77D+01 2.19D+00. 174 vectors produced by pass 2 Test12= 2.47D-14 1.00D-09 XBig12= 1.73D-01 4.95D-02. 174 vectors produced by pass 3 Test12= 2.47D-14 1.00D-09 XBig12= 1.11D-04 6.95D-04. 107 vectors produced by pass 4 Test12= 2.47D-14 1.00D-09 XBig12= 1.10D-08 1.03D-05. 5 vectors produced by pass 5 Test12= 2.47D-14 1.00D-09 XBig12= 6.13D-13 5.22D-08. 3 vectors produced by pass 6 Test12= 2.47D-14 1.00D-09 XBig12= 8.40D-16 1.69D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 811 with 177 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 243.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 264.763 5.719 262.030 -6.352 -14.058 202.383 417.106 -7.687 438.483 -21.559 -29.343 393.228 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9641.500S 2017-08-31T08:19:33.000+02:00 -18.81346 -18.78236 -18.77210 -18.76010 -18.75671 -18.74872 -10.04147 -10.00507 -10.00292 -9.97581 -9.94829 -9.93779 -9.93555 -9.93335 -9.93248 -9.93097 -9.92606 -9.92511 -9.91799 -9.91762 -9.91538 -9.91124 -9.90464 -9.89814 -9.89756 -9.89189 -9.88207 -9.87221 -1.01598 -0.97636 -0.96436 -0.94030 -0.91675 -0.90598 -0.81227 -0.77901 -0.74310 -0.72319 -0.71602 -0.69945 -0.68974 -0.66930 -0.66427 -0.61683 -0.61257 -0.60325 -0.59525 -0.59384 -0.57612 -0.55925 -0.53905 -0.51798 -0.51253 -0.49258 -0.47607 -0.47216 -0.46488 -0.45534 -0.45163 -0.44047 -0.43361 -0.42777 -0.42348 -0.41811 -0.41668 -0.40752 -0.40464 -0.39807 -0.39372 -0.38511 -0.38022 -0.37972 -0.37714 -0.37312 -0.36772 -0.36206 -0.36001 -0.35373 -0.34840 -0.34550 -0.34129 -0.33684 -0.33376 -0.32563 -0.32191 -0.31455 -0.31189 -0.30842 -0.30584 -0.30199 -0.29712 -0.29406 -0.28526 -0.28144 -0.27484 -0.26983 -0.26600 -0.26149 -0.25374 -0.24847 -0.23914 -0.23167 -0.22387 -0.21467 -0.19373 -0.11733 -0.05789 -0.00236 0.03066 0.03848 0.05215 0.06195 0.07204 0.07503 0.07878 0.08919 0.09187 0.09332 0.09878 0.10214 0.10492 0.10854 0.11195 0.11329 0.11547 0.11811 0.12153 0.12508 0.13066 0.13427 0.13719 0.14102 0.14546 0.14927 0.15250 0.15495 0.16022 0.16410 0.16665 0.16764 0.16910 0.16912 0.17591 0.17847 0.18111 0.18307 0.18464 0.19254 0.19648 0.19752 0.20064 0.20629 0.21086 0.21241 0.21841 0.22003 0.22826 0.23459 0.23565 0.24077 0.24513 0.25017 0.25135 0.25396 0.26231 0.26525 0.26975 0.27396 0.27908 0.28097 0.29192 0.29715 0.30169 0.30814 0.31289 0.32467 0.33128 0.33812 0.34264 0.34421 0.34975 0.35265 0.35603 0.35994 0.36271 0.36993 0.37857 0.38002 0.38390 0.39267 0.39664 0.39820 0.40780 0.41014 0.41481 0.42963 0.43196 0.43839 0.44376 0.44903 0.45382 0.45836 0.47403 0.47816 0.47906 0.48417 0.49544 0.49705 0.50049 0.50682 0.51933 0.52877 0.53308 0.54223 0.54888 0.55747 0.56809 0.57589 0.58591 0.58842 0.60222 0.61136 0.61914 0.62215 0.62510 0.63684 0.64140 0.65945 0.66575 0.67588 0.68685 0.69544 0.70482 0.72029 0.74861 0.76518 0.77426 0.79885 0.81213 0.82590 0.82824 0.83657 0.84414 0.85360 0.85863 0.86297 0.87914 0.89092 0.89664 0.90777 0.92437 0.93046 0.94366 0.94885 0.96520 0.97777 0.98341 0.98802 0.99957 1.00381 1.01487 1.03240 1.03503 1.04390 1.05135 1.05580 1.06751 1.07124 1.07827 1.08967 1.09789 1.10201 1.11966 1.12368 1.14591 1.15151 1.15526 1.15935 1.17837 1.18496 1.18946 1.19289 1.20031 1.20888 1.21920 1.22600 1.22815 1.23469 1.24851 1.25876 1.26711 1.28659 1.29041 1.30565 1.32837 1.34524 1.35588 1.39613 1.40352 1.43525 1.44222 1.46684 1.48228 1.56719 1.59644 1.64074 1.67254 1.73008 1.83035 1.85320 1.87120 1.92726 22.36905 22.37077 22.46188 22.54124 22.55256 22.59256 22.59729 22.60095 22.61542 22.62712 22.64288 22.66635 22.67507 22.68103 22.69031 22.69781 22.70640 22.71542 22.73352 22.74388 22.76276 22.80650 41.52193 41.53073 41.54159 41.58702 41.59007 41.63770 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 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 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 -0.214771 -0.429049 -0.454894 -0.286788 -0.246068 -0.244177 0.270205 -0.321797 0.224962 -0.157488 0.098678 -0.363541 0.315451 -0.592308 -0.060989 -0.402479 -0.508103 -0.291496 -0.491355 -0.079805 -0.450207 -0.454130 0.565438 -0.770297 -0.782257 -0.759334 0.285619 -0.758610 0.267769 0.227345 0.298954 0.277668 0.282207 0.265289 0.204289 0.229543 0.225533 0.197255 0.250452 0.228469 0.248837 0.189988 0.206098 0.204362 0.212832 0.272450 0.200904 0.202599 0.215127 0.214286 0.230046 0.381684 0.372146 0.243433 0.262224 0.247595 0.251241 0.248964 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O 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 -0.214771 -0.047365 -0.082749 -0.286788 -0.246068 -0.244177 0.270205 -0.054028 0.224962 0.069857 0.098678 -0.064588 0.315451 -0.032432 0.204300 0.031354 -0.085315 -0.041044 -0.014048 -0.079805 -0.054121 -0.036936 0.565438 -0.094343 -0.122797 -0.253677 0.285619 -0.010811 0.00000 8.49397772e-01 -8.19922059e-01 -7.95789244e-01 2.64763234e+02 5.71895474e+00 2.62029778e+02 -6.35169597e+00 -1.40582658e+01 2.02382879e+02 -24.1865 -17.8334 -4.5091 -0.0005 -0.0004 0.0001 4.1694 29.3498 34.5778 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 -23.9814 29.1542 34.4243 57.1675 65.9033 82.3411 99.2821 119.2257 150.5009 168.3814 176.0318 186.0755 196.1064 199.3148 208.8909 224.4170 234.4503 238.8772 254.6229 258.4683 273.8332 280.9347 300.8852 304.7823 315.1192 325.8013 345.4416 363.9658 376.6543 390.4711 408.9279 418.1583 418.4700 442.6023 468.8368 471.2537 486.4673 489.1476 503.3402 512.6888 550.4413 563.9853 577.5184 589.7862 606.7573 618.8431 632.2474 659.5370 678.0636 704.3261 732.9895 753.8161 772.3206 794.2161 807.6782 823.6767 835.3013 848.4555 852.4023 874.7420 888.9772 896.3623 904.2214 910.6432 921.7351 927.0765 934.9786 941.6440 948.4989 967.0425 976.0037 983.6302 991.8461 994.4661 998.0335 1001.7547 1024.8040 1035.9887 1039.5281 1046.7096 1055.9130 1066.4723 1072.4803 1076.6464 1084.8281 1094.2785 1114.7823 1134.4116 1143.1910 1154.2803 1166.8439 1171.5573 1182.3695 1185.3815 1195.5466 1202.7679 1208.8204 1217.4307 1223.2809 1252.6276 1253.8463 1272.2698 1278.7781 1282.3040 1292.9729 1297.7816 1307.5934 1311.4611 1322.5456 1330.0037 1334.3042 1340.2300 1344.3300 1348.3426 1351.8408 1355.1793 1369.8919 1371.3503 1381.8624 1385.6569 1398.8295 1420.6189 1431.5627 1451.6270 1453.7796 1457.1186 1460.1962 1462.3228 1466.3941 1473.7777 1478.1153 1479.0384 1488.5950 1493.2988 1498.2211 1595.3339 1645.1556 1664.4903 2935.0033 2947.3852 2952.4219 2955.1308 2966.3393 2981.9789 2985.6132 3000.4553 3005.0838 3009.9080 3017.4297 3023.4672 3033.9302 3039.5411 3041.4101 3050.4472 3054.5830 3057.0990 3064.6893 3067.6297 3079.0300 3083.7297 3086.0302 3090.5692 3093.0762 3130.7581 3140.7532 3199.1283 3209.3894 3445.9741 1.0754 6.2783 6.4054 3.3520 3.2075 3.4296 5.2577 3.8405 5.4289 3.7988 4.2838 4.2038 2.1779 2.0344 4.8380 3.8012 2.6831 1.4134 2.9330 2.9615 2.7914 2.7044 2.5236 2.9470 3.1549 3.7340 3.3439 2.2358 3.0917 1.8096 2.8767 2.6488 3.3144 2.6892 3.5168 3.9164 2.8355 4.1310 3.0999 2.5256 5.0914 3.8051 3.3132 4.5306 4.5775 4.2563 4.1884 3.2794 2.1438 2.8982 3.2716 3.0095 3.4198 1.5840 1.8263 2.5232 2.9206 3.1273 1.6789 2.8639 3.7024 4.7650 2.8476 2.9025 2.6371 1.7970 2.3025 2.3445 2.4108 2.3040 2.8318 2.3583 1.9265 2.0558 1.5402 2.2896 2.0321 1.9865 1.6713 2.2558 2.1344 2.9397 2.3212 1.8192 2.6446 1.8971 2.9695 3.0042 2.3016 2.0768 2.5116 1.7302 1.8850 1.4759 1.9726 1.6014 1.9127 2.0003 1.7754 1.8080 1.7570 1.7800 1.4407 2.0094 1.3904 1.5457 1.4293 1.4368 1.3193 1.4360 1.4161 1.4162 1.3414 1.4251 1.2265 1.3017 1.4608 1.3619 1.2244 1.2442 1.2041 1.1854 1.1589 1.0620 1.0495 1.0752 1.0786 1.0602 1.0785 1.0697 1.0747 1.0740 1.0791 1.0688 1.0590 10.0945 9.1270 6.2956 1.0829 1.0775 1.0637 1.0653 1.0370 1.0408 1.0594 1.0631 1.0376 1.0625 1.0978 1.0944 1.0847 1.0725 1.1026 1.0825 1.0941 1.0894 1.0979 1.0967 1.1002 1.0994 1.0983 1.0610 1.0964 1.1007 1.1012 1.1151 1.0673 1.0649 0.0004 0.0031 0.0045 0.0065 0.0082 0.0137 0.0305 0.0322 0.0725 0.0635 0.0782 0.0858 0.0493 0.0476 0.1244 0.1128 0.0869 0.0475 0.1120 0.1166 0.1233 0.1258 0.1346 0.1613 0.1846 0.2335 0.2351 0.1745 0.2584 0.1626 0.2834 0.2729 0.3420 0.3104 0.4554 0.5124 0.3954 0.5824 0.4627 0.3911 0.9089 0.7131 0.6511 0.9285 0.9929 0.9604 0.9864 0.8405 0.5807 0.8471 1.0356 1.0076 1.2018 0.5887 0.7019 1.0086 1.2006 1.3264 0.7187 1.2911 1.7239 2.2557 1.3718 1.4182 1.3201 0.9100 1.1859 1.2248 1.2779 1.2695 1.5893 1.3443 1.1166 1.1979 0.9039 1.3537 1.2574 1.2562 1.0641 1.4561 1.4021 1.9699 1.5731 1.2425 1.8337 1.3384 2.1743 2.2778 1.7722 1.6303 2.0148 1.3992 1.5527 1.2219 1.6612 1.3650 1.6467 1.7468 1.5653 1.6714 1.6275 1.6975 1.3881 1.9467 1.3695 1.5339 1.4398 1.4559 1.3596 1.4966 1.4854 1.4988 1.4283 1.5265 1.3206 1.4085 1.6151 1.5090 1.3775 1.4075 1.3882 1.4096 1.3993 1.3185 1.3068 1.3450 1.3550 1.3357 1.3663 1.3689 1.3834 1.3843 1.4089 1.4042 1.4005 15.1370 14.5544 10.2767 5.4959 5.5147 5.4632 5.4812 5.3759 5.4528 5.5640 5.6388 5.5207 5.6716 5.8890 5.8944 5.8826 5.8380 6.0092 5.9345 6.0144 5.9988 6.0754 6.0803 6.1454 6.1595 6.1627 5.9708 6.1804 6.3567 6.3998 6.7243 6.4769 7.4506 1.2442 1.5407 1.4338 0.0863 1.8772 2.4217 0.7401 0.7925 1.1060 5.2412 6.1276 1.0432 2.8363 7.5498 17.7950 9.3302 12.7131 6.7966 7.6786 7.6535 6.0078 3.8636 1.6628 2.0015 4.3722 16.9512 13.7549 14.1991 1.3389 33.2310 3.8030 1.6713 0.8080 3.2633 6.1526 0.5095 0.2334 3.1742 5.2939 1.5776 4.7244 12.7903 8.1685 1.6878 10.1053 1.2785 1.9126 2.8184 5.1532 3.6131 3.1282 5.1612 1.2952 124.0376 49.6557 12.0070 7.2268 3.9840 3.3901 1.5009 22.3576 105.2157 2.0702 22.6918 35.2187 1.0342 29.0391 62.7958 6.0120 12.8542 81.6449 32.5787 58.5946 76.2677 35.3996 6.8516 10.9876 14.0259 7.1680 74.1386 19.6853 7.9951 3.7687 3.3369 20.9292 37.7422 8.0818 38.4115 9.6216 12.1789 14.7583 11.1238 113.5047 89.6816 129.5067 19.6389 86.6261 0.7233 7.7766 7.4287 28.0189 21.5481 19.7123 12.1152 17.8700 1.4761 9.0531 9.1940 9.7707 1.8007 1.6488 2.6902 6.7719 0.6285 5.5945 0.3922 48.4232 20.8369 31.7170 58.5092 27.2739 32.4246 102.5873 23.9605 17.1114 6.5348 10.7554 1.9804 2.9566 18.4377 2.0412 14.3856 22.8569 9.9218 12.1777 132.0880 181.0026 7.4671 5.0914 6.2519 23.6502 45.8225 49.4644 13.8810 25.1980 17.2400 3.1729 66.0451 38.0879 57.7579 11.8948 6.6792 44.7322 18.3972 5.6109 83.5083 28.8244 46.1067 34.3977 11.7086 22.9331 7.3916 7.3168 2.4798 10.8215 4.8518 354.5505 57.2222 8 8 8 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 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 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