Gaussian 09 GINC-KIMIK2029 CBGUSER 000146134 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 308.2002999999998 0 1 AuxInfo=1/0/N:24,19,18,23,13,16,20,12,17,22,8,9,7,21,15,14,11,6,10,4,5,3,2,1/CRV:14.3,21.1/rA:54OOOOO1CCCCCCCCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s1s6;s9;s8;s7;s2s10s12;s3s6;s11s13;s10;s9;s6;s15;s5s11;s4s17s20;s18s21;s11;s7;s8;s9;s12;s12;s13;s13;s14;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s22;s23;s23;s24;s24;s24;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18078.inp" -scrdir="/scratch/" chk=000146134.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000146134 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 16 16 16 16 16 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 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 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 (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 1 1 2 2 3 3 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 22 23 23 24 24 24 10 51 14 52 15 53 22 54 21 7 10 15 19 8 13 25 9 12 26 11 18 27 14 17 16 21 24 14 28 29 16 30 31 32 20 33 34 35 22 36 37 23 38 39 40 41 42 22 43 44 23 45 46 47 48 49 50 1.4462 0.9725 1.4214 0.9718 1.4266 0.9723 1.4248 0.9724 1.2238 1.5893 1.5833 1.5739 1.5559 1.5713 1.5556 1.1008 1.5326 1.5362 1.0942 1.5408 1.5257 1.104 1.5424 1.5407 1.5225 1.518 1.5395 1.5313 1.0973 1.0969 1.5402 1.0942 1.094 1.098 1.5357 1.0972 1.098 1.0969 1.5286 1.0957 1.0986 1.5354 1.0944 1.0954 1.0949 1.0932 1.0909 1.5223 1.0984 1.0982 1.5187 1.0964 1.0937 1.0919 1.0969 1.0932 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 14 15 22 7 7 7 10 10 15 6 6 6 8 8 13 7 7 7 9 9 12 8 8 8 11 11 18 1 1 1 6 6 14 9 9 9 16 16 21 8 8 8 14 14 28 7 7 7 16 16 30 2 2 2 10 10 12 3 3 3 6 6 20 11 11 11 13 13 34 10 10 10 22 22 36 9 9 9 23 23 38 6 6 6 40 40 41 15 15 15 22 22 43 5 5 11 4 4 4 17 17 20 18 18 18 21 21 46 11 11 11 48 48 49 1 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 51 52 53 54 10 15 19 15 19 19 8 13 25 13 25 25 9 12 26 12 26 26 11 18 27 18 27 27 6 14 17 14 17 17 16 21 24 21 24 24 14 28 29 28 29 29 16 30 31 30 31 31 10 12 32 12 32 32 6 20 33 20 33 33 13 34 35 34 35 35 22 36 37 36 37 37 23 38 39 38 39 39 40 41 42 41 42 42 22 43 44 43 44 44 11 23 23 17 20 45 20 45 45 21 46 47 46 47 47 48 49 50 49 50 50 108.0704 107.9355 107.7505 107.599 107.4593 111.8787 109.4812 107.2112 112.4298 108.4062 111.4601 115.4262 106.5782 111.8777 106.2577 104.4142 108.5345 111.7358 109.7975 111.0866 108.3676 107.2591 111.7551 119.878 106.5588 104.1 108.6137 105.408 107.5317 105.726 106.2644 113.6294 111.7973 111.3497 107.5413 98.43 116.0529 116.4602 111.3964 106.6333 112.9994 109.4894 109.0385 109.4323 108.6546 107.0479 114.4835 110.3243 109.7828 108.7552 106.3466 106.8068 111.5567 110.401 106.6311 111.6796 109.6914 106.6336 113.0212 107.1768 106.129 112.9765 108.7018 108.5354 111.1495 110.2161 110.7444 109.192 109.5958 105.7938 111.7397 112.0366 109.9601 109.7156 107.8236 105.2847 102.824 112.6569 111.66 110.922 111.0732 107.7236 111.4175 112.2668 113.4022 106.2068 106.2944 106.7779 113.5653 109.6787 110.2704 109.2186 110.1638 103.4579 124.7196 123.8862 111.3792 108.5241 109.5801 107.2533 112.0401 110.1852 109.1383 102.9709 111.0995 111.6294 108.8457 111.0868 110.9239 110.1716 112.8994 112.4072 107.2424 106.3252 107.4463 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 51 51 51 52 52 52 53 53 53 54 54 54 10 10 10 15 15 15 19 19 19 7 7 7 15 15 15 19 19 19 7 7 7 10 10 10 19 19 19 7 7 7 10 10 10 15 15 15 6 6 6 13 13 13 25 25 25 6 6 6 8 8 8 25 25 25 7 7 7 12 12 12 26 26 26 7 7 7 9 9 9 26 26 26 8 8 8 18 18 18 27 27 27 8 8 8 11 11 11 27 27 27 1 1 1 6 6 6 17 17 17 1 1 1 6 6 6 14 14 14 9 9 9 21 21 21 24 24 24 9 9 16 16 24 24 9 9 9 16 16 16 21 21 21 8 8 8 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 3 3 3 6 6 6 33 33 33 10 10 10 36 36 36 37 37 37 9 9 9 38 38 38 39 39 39 15 15 15 43 43 43 44 44 44 5 5 5 11 11 11 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 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 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 10 10 10 14 14 14 15 15 15 22 22 22 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 18 18 18 18 18 18 18 18 18 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 16 16 16 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 6 14 17 10 12 32 6 20 33 17 20 45 8 13 25 8 13 25 8 13 25 1 14 17 1 14 17 1 14 17 3 20 33 3 20 33 3 20 33 40 41 42 40 41 42 40 41 42 9 12 26 9 12 26 9 12 26 16 30 31 16 30 31 16 30 31 11 18 27 11 18 27 11 18 27 14 28 29 14 28 29 14 28 29 16 21 24 16 21 24 16 21 24 23 38 39 23 38 39 23 38 39 2 12 32 2 12 32 2 12 32 22 36 37 22 36 37 22 36 37 13 34 35 13 34 35 13 34 35 5 23 5 23 5 23 48 49 50 48 49 50 48 49 50 2 10 32 2 10 32 2 10 32 11 34 35 11 34 35 11 34 35 22 43 44 22 43 44 22 43 44 4 20 45 4 20 45 4 20 45 21 46 47 21 46 47 21 46 47 4 17 45 4 17 45 4 17 45 18 46 47 18 46 47 -178.2157 60.0729 -58.3603 70.5221 -164.6783 -49.2212 176.0501 -58.8311 57.0022 -58.9616 178.4071 60.0586 -55.4589 175.4758 60.0649 -172.8822 58.0525 -57.3584 66.9208 -62.1445 -177.5554 -60.9895 55.6556 -177.2637 59.4335 176.0785 -56.8407 178.4769 -64.878 62.2027 -66.3465 171.737 51.2023 176.0815 54.1649 -66.3697 54.4767 -67.4398 172.0255 67.9791 -173.0363 -51.8992 -172.6596 -53.675 67.4621 -54.3175 64.6671 -174.1959 178.7967 55.9656 -62.9145 -50.2848 -173.116 68.0039 63.076 -59.7552 -178.6353 175.8527 52.7995 -64.646 46.9926 -76.0607 166.4938 -67.5076 169.4392 51.9937 61.2371 -176.6378 -57.2647 -175.5401 -53.4151 65.9581 -57.9537 64.1714 -176.4555 -53.5576 68.6922 -174.4926 -174.9229 -52.6731 64.1421 66.8186 -170.9316 -54.1165 -65.7309 172.9868 59.7487 163.4816 42.1994 -71.0387 51.5399 -69.7424 177.0196 -169.9858 70.5501 -50.8306 -44.1801 -163.6442 74.9751 70.0622 -49.4019 -170.7826 -172.9679 62.9497 -55.0485 69.3363 -54.7461 -172.7443 -57.9776 177.94 59.9418 -59.1059 177.3067 60.5904 57.9352 -65.6522 177.6315 -173.7625 62.6501 -54.0661 58.39 -62.8133 -179.533 167.602 46.3987 -70.321 -69.8216 168.9751 52.2554 155.4232 -25.945 40.9605 -140.4076 -84.0686 94.5633 177.7386 -62.3952 59.3543 -58.7661 61.1001 -177.1504 69.2959 -170.8379 -49.0885 -72.2804 52.449 172.2641 165.4378 -69.8328 49.9823 48.8723 173.6017 -66.5832 -51.4682 70.3335 -174.2098 72.4272 -165.771 -50.3144 -172.8761 -51.0743 64.3823 -178.1431 59.3511 -53.9501 -52.9973 -175.5031 71.1957 67.6322 -54.8736 -168.1748 -174.5029 -53.375 68.3387 -49.6147 71.5132 -166.7731 64.5505 -174.3216 -52.6079 26.3731 -89.9974 145.6151 147.0354 30.6649 -93.7226 -93.1902 150.4393 26.0518 171.5489 51.0323 -71.2798 -65.6916 173.7918 51.4798 47.2982 -73.2184 164.4696 178.8077 -63.2257 59.1896 0.1623 118.1289 -119.4558 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 324 324 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 54 54 54 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= 20910 NPrTT= 104790 LenC2= 18712 LenP2D= 59182. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 7.27D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 324 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00191 0.00240 0.00251 0.00437 0.00470 0.00477 0.00533 0.00572 0.00625 0.00675 0.00896 0.01119 0.01287 0.01354 0.01378 0.01530 0.01695 0.01965 0.02116 0.02506 0.02670 0.03100 0.03139 0.03586 0.03724 0.03972 0.04027 0.04144 0.04205 0.04303 0.04436 0.04579 0.04650 0.04666 0.04696 0.04754 0.04787 0.04919 0.05002 0.05058 0.05205 0.05241 0.05273 0.05306 0.05344 0.05517 0.05593 0.05604 0.05619 0.05671 0.05712 0.05911 0.06034 0.06358 0.06659 0.06726 0.06782 0.07151 0.07265 0.07447 0.07657 0.07867 0.08004 0.08204 0.08326 0.08430 0.08455 0.08554 0.08605 0.08672 0.09213 0.10109 0.10522 0.11013 0.11898 0.12824 0.13131 0.13696 0.14245 0.14772 0.15124 0.15488 0.15882 0.16000 0.16000 0.16005 0.16017 0.16029 0.16056 0.16086 0.16309 0.16636 0.16958 0.17650 0.18258 0.18569 0.19832 0.19970 0.21018 0.21319 0.22300 0.24752 0.24889 0.25839 0.26729 0.26976 0.27157 0.27320 0.27740 0.27991 0.28060 0.28411 0.28628 0.28811 0.28955 0.29093 0.29248 0.29520 0.30006 0.30616 0.32439 0.33194 0.33600 0.33669 0.33827 0.33839 0.33895 0.33952 0.33969 0.33996 0.34028 0.34034 0.34078 0.34124 0.34177 0.34197 0.34210 0.34236 0.34306 0.34324 0.34352 0.34433 0.34477 0.34601 0.34876 0.35554 0.36065 0.36827 0.40743 0.42011 0.42228 0.52216 0.52913 0.52934 0.52983 0.92403 RFO step: Lambda=-1.16534735D-06. 1 2 3 0.00156924 0.00000161 0.00000000 0.00000152 0.00000092 0.00000092 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 2.83830 1.87577 2.78566 1.87175 2.80295 1.87217 2.79248 1.87271 2.37084 2.99796 2.99013 2.97212 2.93631 2.97198 2.94767 2.10080 2.91349 2.91518 2.09374 2.94118 2.93570 2.11030 2.94684 2.92476 2.91165 2.90923 2.95425 2.89216 2.09299 2.08936 2.93439 2.09131 2.08122 2.11571 2.92600 2.09582 2.09602 2.09088 2.91433 2.09079 2.10257 2.94173 2.08587 2.09038 2.08068 2.08515 2.07936 2.89321 2.09445 2.09060 2.92644 2.09615 2.09261 2.08813 2.08783 2.08380 2.08805 1.88740 1.90962 1.88524 1.90161 1.87918 1.95349 1.93148 1.84077 1.95201 1.90548 1.95080 1.98929 1.84795 1.93876 1.85295 1.87475 1.88854 1.95166 1.90918 1.92394 1.90370 1.88642 1.97226 2.10582 1.85214 1.81901 1.84558 1.85082 1.83203 1.84003 1.86883 1.99780 1.97310 1.93871 1.89613 1.76628 1.98558 2.04943 1.93706 1.82614 1.97367 1.90441 1.92927 1.89366 1.88173 1.87843 1.98622 1.91507 1.90251 1.90526 1.91107 1.83784 1.98629 1.86735 1.89033 1.95500 1.85783 1.90537 1.89959 1.87374 1.90586 1.98432 1.88602 1.91331 1.92596 1.90411 1.93630 1.91602 1.91796 1.86239 1.93719 1.94556 1.90160 1.88337 1.92068 1.87443 1.79041 1.96735 1.93888 1.95524 1.94040 1.87271 1.90000 1.96077 1.94595 1.86406 1.91640 1.87470 1.99262 1.90862 1.90450 1.89731 1.89156 1.86499 2.20980 2.18393 1.88944 1.94478 1.85061 1.92118 1.92918 1.89984 1.91803 1.84563 1.94801 2.00131 1.88069 1.92675 1.85908 1.90527 1.94488 1.96220 1.88780 1.88249 1.87876 3.01747 0.90160 -1.16426 1.03200 -3.08215 -1.03024 -3.00848 -0.85355 1.21953 -1.18025 3.00296 0.92924 -0.96188 3.10504 1.04824 -2.97713 1.08978 -0.96701 1.17635 -1.03992 -3.09671 -1.06951 0.93929 -3.10046 1.01887 3.02768 -1.01207 3.08815 -1.18623 1.05720 -1.21871 2.97705 0.84898 3.02593 0.93851 -1.18957 0.92581 -1.16161 2.99350 1.17500 -3.04731 -0.94181 -3.01303 -0.95215 1.15334 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0.00101 0.00084 0.00134 0.00203 0.00186 0.00235 -0.00125 -0.00163 -0.00199 -0.00007 -0.00045 -0.00081 2.83700 1.87586 2.78479 1.87185 2.80211 1.87224 2.79245 1.87287 2.37101 2.99834 2.99032 2.97248 2.93641 2.97189 2.94735 2.10069 2.91325 2.91522 2.09364 2.94163 2.93552 2.11040 2.94770 2.92495 2.91200 2.90943 2.95372 2.89231 2.09300 2.08934 2.93471 2.09115 2.08133 2.11598 2.92651 2.09592 2.09592 2.09086 2.91456 2.09081 2.10258 2.94178 2.08577 2.09042 2.08067 2.08519 2.07932 2.89326 2.09438 2.09053 2.92650 2.09625 2.09275 2.08818 2.08787 2.08387 2.08811 1.88782 1.91003 1.88581 1.90164 1.87914 1.95317 1.93244 1.84010 1.95245 1.90503 1.95134 1.98907 1.84743 1.93939 1.85242 1.87472 1.88832 1.95155 1.90964 1.92414 1.90343 1.88635 1.97216 2.10597 1.85246 1.81892 1.84515 1.85089 1.83196 1.84037 1.86924 1.99724 1.97312 1.93869 1.89615 1.76602 1.98574 2.04878 1.93718 1.82673 1.97329 1.90463 1.92949 1.89360 1.88165 1.87852 1.98622 1.91515 1.90263 1.90526 1.91121 1.83748 1.98682 1.86732 1.89094 1.95451 1.85713 1.90548 1.89947 1.87423 1.90634 1.98375 1.88580 1.91329 1.92593 1.90399 1.93643 1.91567 1.91796 1.86276 1.93674 1.94589 1.90144 1.88315 1.92097 1.87466 1.79034 1.96785 1.93854 1.95506 1.94021 1.87295 1.89964 1.96080 1.94634 1.86428 1.91682 1.87401 1.99237 1.90830 1.90422 1.89738 1.89162 1.86579 2.20968 2.18405 1.88944 1.94516 1.85059 1.92146 1.92869 1.89968 1.91805 1.84560 1.94775 2.00181 1.88058 1.92702 1.85871 1.90554 1.94494 1.96242 1.88763 1.88226 1.87859 3.01726 0.90190 -1.16429 1.02869 -3.08575 -1.03342 -3.00571 -0.85123 1.22236 -1.18057 3.00303 0.92915 -0.96118 3.10458 1.04829 -2.97543 1.09034 -0.96595 1.17817 -1.03925 -3.09555 -1.06936 0.93953 -3.10076 1.01829 3.02717 -1.01311 3.08686 -1.18745 1.05545 -1.21803 2.97756 0.85004 3.02722 0.93962 -1.18789 0.92719 -1.16040 2.99527 1.17708 -3.04517 -0.94025 -3.01004 -0.94911 1.15581 -0.98046 1.08047 -3.09780 3.10843 0.98622 -1.10301 -0.93076 -3.05297 1.14099 1.10201 -1.02020 -3.10942 -3.14058 1.00213 -1.00178 0.91900 -1.22147 3.05780 -1.10004 3.04268 1.03877 1.04148 -3.07438 -0.97291 -3.10268 -0.93536 1.16612 -1.03421 1.13311 -3.04860 -0.93507 1.17391 -3.04646 -3.03649 -0.92752 1.13530 1.16779 -3.00642 -0.94360 -1.07960 3.03651 1.08769 2.88634 0.71927 -1.22955 0.93917 -1.22791 3.10646 -2.94123 1.23590 -0.86701 -0.70331 -2.80937 1.37090 1.23971 -0.86635 -2.96926 -3.07587 1.08630 -0.99444 1.20334 -0.91768 -2.99841 -1.05680 3.10537 1.02464 -0.95603 -3.05570 1.16157 1.05317 -1.04650 -3.11242 -2.95717 1.22634 -0.83957 0.98215 -1.12373 3.11219 2.97028 0.86441 -1.18286 -1.21371 2.96360 0.91633 2.68564 -0.46302 0.62623 -2.52243 -1.53005 1.60447 3.07108 -1.12812 0.98283 -1.06712 1.01686 3.12781 1.15934 -3.03986 -0.92891 -1.29899 0.88939 2.94142 2.86898 -1.22583 0.82620 0.83931 3.02768 -1.20347 -0.94491 1.15397 -3.08580 1.20098 -2.98333 -0.93991 -3.07899 -0.98012 1.06330 -3.03712 1.11668 -0.91822 -0.93524 -3.06462 1.18367 1.17695 -0.95244 -2.98733 -2.99160 -0.93862 1.16917 -0.85507 1.19792 -2.97748 1.18550 -3.04470 -0.93691 0.40310 -1.63701 2.53066 2.51795 0.47785 -1.63767 -1.66995 2.57314 0.45762 3.00247 0.89221 -1.20459 -1.14534 3.02758 0.93078 0.87662 -1.23364 2.95274 -3.10865 -1.02370 0.99960 0.03989 2.12483 -2.13505 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000262 0.000034 0.009189 0.001569 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.290236e-06 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 1 1 2 2 3 3 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 22 23 23 24 24 24 10 51 14 52 15 53 22 54 21 7 10 15 19 8 13 25 9 12 26 11 18 27 14 17 16 21 24 14 28 29 16 30 31 32 20 33 34 35 22 36 37 23 38 39 40 41 42 22 43 44 23 45 46 47 48 49 50 1.502 0.9926 1.4741 0.9905 1.4833 0.9907 1.4777 0.991 1.2546 1.5865 1.5823 1.5728 1.5538 1.5727 1.5598 1.1117 1.5418 1.5426 1.108 1.5564 1.5535 1.1167 1.5594 1.5477 1.5408 1.5395 1.5633 1.5305 1.1076 1.1056 1.5528 1.1067 1.1013 1.1196 1.5484 1.1091 1.1092 1.1064 1.5422 1.1064 1.1126 1.5567 1.1038 1.1062 1.101 1.1034 1.1003 1.531 1.1083 1.1063 1.5486 1.1092 1.1074 1.105 1.1048 1.1027 1.105 -DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0001|-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 = -0.0001|-DE/DX = -0.0001|-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 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 10 14 15 22 7 7 7 10 10 15 6 6 6 8 8 13 7 7 7 9 9 12 8 8 8 11 11 18 1 1 1 6 6 14 9 9 9 16 16 21 8 8 8 14 14 28 7 7 7 16 16 30 2 2 2 10 10 12 3 3 3 6 6 20 11 11 11 13 13 34 10 10 10 22 22 36 9 9 9 23 23 38 6 6 6 40 40 41 15 15 15 22 22 43 5 5 11 4 4 4 17 17 20 18 18 18 21 21 46 11 11 11 48 48 49 1 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 51 52 53 54 10 15 19 15 19 19 8 13 25 13 25 25 9 12 26 12 26 26 11 18 27 18 27 27 6 14 17 14 17 17 16 21 24 21 24 24 14 28 29 28 29 29 16 30 31 30 31 31 10 12 32 12 32 32 6 20 33 20 33 33 13 34 35 34 35 35 22 36 37 36 37 37 23 38 39 38 39 39 40 41 42 41 42 42 22 43 44 43 44 44 11 23 23 17 20 45 20 45 45 21 46 47 46 47 47 48 49 50 49 50 50 108.1402 109.4131 108.0165 108.9541 107.669 111.9267 110.6655 105.4684 111.8421 109.1757 111.7727 113.9781 105.8797 111.0825 106.1661 107.4154 108.2055 111.8216 109.3879 110.2335 109.0741 108.0836 113.0023 120.6544 106.1196 104.2214 105.744 106.0441 104.9674 105.426 107.076 114.4657 113.0504 111.0802 108.6405 101.2001 113.7656 117.4234 110.9856 104.6302 113.083 109.1145 110.5388 108.4988 107.8152 107.6263 113.8022 109.7253 109.006 109.1635 109.4961 105.3006 113.8063 106.9913 108.3079 112.0132 106.4455 109.1697 108.8383 107.3575 109.1976 113.6931 108.0609 109.6245 110.3494 109.0974 110.9418 109.7796 109.8909 106.7072 110.9925 111.4722 108.9535 107.9092 110.047 107.3972 102.5827 112.7207 111.0897 112.0269 111.1767 107.2985 108.8619 112.3436 111.4946 106.8029 109.8019 107.4123 114.1685 109.3557 109.1196 108.7081 108.3785 106.8558 126.6124 125.13 108.2567 111.4277 106.0323 110.0756 110.5336 108.8529 109.8948 105.7468 111.613 114.6666 107.7553 110.3949 106.5176 109.164 111.4334 112.4257 108.163 107.8586 107.6449 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 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 51 51 51 52 52 52 53 53 53 54 54 54 10 10 10 15 15 15 19 19 19 7 7 7 15 15 15 19 19 19 7 7 7 10 10 10 19 19 19 7 7 7 10 10 10 15 15 15 6 6 6 13 13 13 25 25 25 6 6 6 8 8 8 25 25 25 7 7 7 12 12 12 26 26 26 7 7 7 9 9 9 26 26 26 8 8 8 18 18 18 27 27 27 8 8 8 11 11 11 27 27 27 1 1 1 6 6 6 17 17 17 1 1 1 6 6 6 14 14 14 9 9 9 21 21 21 24 24 24 9 9 16 16 24 24 9 9 9 16 16 16 21 21 21 8 8 8 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 3 3 3 6 6 6 33 33 33 10 10 10 36 36 36 37 37 37 9 9 9 38 38 38 39 39 39 15 15 15 43 43 43 44 44 44 5 5 5 11 11 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 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 20 20 20 20 20 20 20 20 20 21 21 21 21 21 10 10 10 14 14 14 15 15 15 22 22 22 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 18 18 18 18 18 18 18 18 18 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 16 16 16 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 22 22 22 22 22 22 22 22 22 23 23 23 23 23 6 14 17 10 12 32 6 20 33 17 20 45 8 13 25 8 13 25 8 13 25 1 14 17 1 14 17 1 14 17 3 20 33 3 20 33 3 20 33 40 41 42 40 41 42 40 41 42 9 12 26 9 12 26 9 12 26 16 30 31 16 30 31 16 30 31 11 18 27 11 18 27 11 18 27 14 28 29 14 28 29 14 28 29 16 21 24 16 21 24 16 21 24 23 38 39 23 38 39 23 38 39 2 12 32 2 12 32 2 12 32 22 36 37 22 36 37 22 36 37 13 34 35 13 34 35 13 34 35 5 23 5 23 5 23 48 49 50 48 49 50 48 49 50 2 10 32 2 10 32 2 10 32 11 34 35 11 34 35 11 34 35 22 43 44 22 43 44 22 43 44 4 20 45 4 20 45 4 20 45 21 46 47 21 46 47 21 46 47 4 17 45 4 17 45 4 17 45 18 46 47 18 46 172.8883 51.6578 -66.7071 59.1294 -176.5942 -59.0286 -172.3733 -48.9048 69.874 -67.6234 172.0569 53.2416 -55.1115 177.9054 60.06 -170.5769 62.44 -55.4054 67.4002 -59.5829 -177.4283 -61.2786 53.8174 -177.6433 58.3772 173.4733 -57.9874 176.938 -67.966 60.5733 -69.8271 170.5725 48.6429 173.3729 53.7724 -68.1571 53.045 -66.5554 171.515 67.3225 -174.5978 -53.962 -172.6337 -54.5541 66.0818 -56.2996 61.7801 -177.5841 178.1335 56.5417 -63.1528 -53.3324 -174.9241 65.3814 63.1377 -58.4541 -178.1486 -179.9736 57.3903 -57.4441 52.686 -69.95 175.2156 -63.014 174.3499 59.5155 59.6653 -176.1509 -55.7725 -177.7689 -53.5851 66.7933 -59.2474 64.9364 -174.6852 -53.5337 67.3117 -174.5193 -173.9489 -53.1034 65.0655 66.9247 -172.2299 -54.0609 -61.8337 173.9521 62.327 165.4008 41.1865 -70.4385 53.8284 -70.3859 177.9891 -168.496 70.8359 -49.6282 -40.2665 -160.9347 78.6012 71.0885 -49.5796 -170.0437 -176.1198 62.3541 -56.8968 69.0518 -52.4743 -171.7252 -60.4727 178.0012 58.7503 -54.8199 -175.1426 66.5114 60.2885 -60.0342 -178.3802 -169.4417 70.2356 -48.1105 56.2824 -64.4057 178.3205 170.2342 49.5461 -67.7277 -69.5142 169.7976 52.5238 153.8166 -26.5196 35.7937 -144.5426 -87.7409 91.9228 176.0084 -64.5881 56.3619 -61.1064 58.2971 179.2471 66.4789 -174.1176 -53.1676 -74.5252 50.8408 168.4761 164.2807 -70.3533 47.282 47.9913 173.3573 -69.0074 -54.183 66.0961 -176.8387 68.7609 -170.96 -53.8948 -176.4428 -56.1637 60.9015 -173.9288 64.0477 -52.5073 -53.4908 -175.5143 67.9307 67.5678 -54.4557 -171.0107 -171.3661 -53.7329 67.0559 -48.9515 68.6818 -170.5295 67.9469 -174.4198 -53.631 23.0731 -93.8322 144.9385 144.2184 27.313 -93.9163 -95.7336 147.3611 26.1318 171.9405 51.0413 -69.1249 -65.6813 173.4195 53.2533 50.1105 -70.7887 169.045 -178.0409 -58.5605 57.3869 2.2891 121.7696 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 308.2002999999998 AuxInfo=1/0/N:24,19,18,23,13,16,20,12,17,22,8,9,7,21,15,14,11,6,10,4,5,3,2,1/CRV:14.3,21.1/rA:54OOOOO1CCCCCCCCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s1s6;s9;s8;s7;s2s10s12;s3s6;s11s13;s10;s9;s6;s15;s5s11;s4s17s20;s18s21;s11;s7;s8;s9;s12;s12;s13;s13;s14;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s22;s23;s23;s24;s24;s24;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5240690 0.1498085 0.1311103 -9.96698 -9.96483 -9.95410 -9.95277 -9.94355 -9.91819 -9.90559 -9.89779 -9.89176 -9.89030 -9.88939 -9.88827 -9.88797 -9.88703 -9.88676 -9.88093 -9.87487 -9.86731 -9.86550 -0.96617 -0.95718 -0.95357 -0.95064 -0.94359 -0.78988 -0.76104 -0.73035 -0.71212 -0.69362 -0.68105 -0.66258 -0.64514 -0.61440 -0.60901 -0.58749 -0.57956 -0.55901 -0.55550 -0.52148 -0.51512 -0.49705 -0.48997 -0.48492 -0.46663 -0.45841 -0.44875 -0.44108 -0.43500 -0.42856 -0.42379 -0.40955 -0.39586 -0.39265 -0.38574 -0.38138 -0.37937 -0.37107 -0.35943 -0.35645 -0.35364 -0.34393 -0.33931 -0.33487 -0.33305 -0.33009 -0.32321 -0.32288 -0.31620 -0.31096 -0.30292 -0.30123 -0.29793 -0.29256 -0.28774 -0.28664 -0.28162 -0.27425 -0.27131 -0.26591 -0.25712 -0.24697 -0.24183 -0.23772 -0.22559 -0.20940 -0.20687 -0.17946 -0.04779 0.02550 0.02819 0.03615 0.04608 0.07619 0.07956 0.08949 0.09254 0.09871 0.10340 0.11201 0.11578 0.12168 0.12627 0.12688 0.13049 0.13303 0.13703 0.13963 0.14248 0.14963 0.15551 0.15688 0.16002 0.16337 0.16499 0.16968 0.17251 0.17556 0.18146 0.18811 0.19008 0.19344 0.19521 0.20279 0.20330 0.20796 0.21310 0.21538 0.21833 0.22245 0.22834 0.23194 0.23943 0.24392 0.24587 0.24993 0.25078 0.25594 0.25932 0.26350 0.26941 0.27793 0.28581 0.29584 0.29967 0.30593 0.31309 0.31933 0.32797 0.33630 0.33861 0.35560 0.35830 0.35978 0.36591 0.36981 0.37496 0.38167 0.38400 0.39474 0.39924 0.40378 0.41227 0.41701 0.42075 0.43081 0.44058 0.44801 0.45398 0.46065 0.46646 0.47082 0.47993 0.48413 0.48532 0.49425 0.50848 0.51446 0.51786 0.52607 0.52824 0.54407 0.54755 0.55614 0.55952 0.57327 0.57460 0.57919 0.59737 0.60293 0.60832 0.62236 0.62972 0.63979 0.65445 0.66154 0.67128 0.68552 0.69907 0.70642 0.75815 0.76398 0.77159 0.79559 0.81013 0.82532 0.83100 0.83450 0.85604 0.86523 0.87513 0.87827 0.88652 0.89861 0.90036 0.91240 0.92128 0.94017 0.94475 0.95834 0.97166 0.97836 0.97946 0.98913 0.99595 1.00831 1.01392 1.01911 1.03697 1.05401 1.06196 1.07614 1.07929 1.08545 1.08786 1.10926 1.11400 1.12011 1.13801 1.14906 1.15130 1.17060 1.17855 1.18372 1.19607 1.20580 1.21334 1.22358 1.24234 1.24648 1.26175 1.27578 1.28805 1.30412 1.32321 1.33713 1.34659 1.37220 1.40696 1.43245 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0.43234 -0.26137 -0.31934 0.29548 -0.10789 -0.12879 -0.24075 -0.09265 -0.22271 -0.12957 0.83819 0.23549 -0.27105 -0.09607 0.22368 -0.19168 0.14363 0.03882 -0.02576 0.18545 0.02440 -0.00260 0.03567 -0.06619 0.03093 -0.26361 -0.00841 0.12499 0.14769 -0.05307 -0.21960 0.08880 0.00096 0.03108 0.09975 -0.01208 0.15045 -0.11326 -0.22460 0.04916 -0.13065 0.09362 0.08649 0.04499 -0.21578 -0.30037 -0.21810 0.05556 -0.07024 0.13101 -0.08193 0.09185 -0.14008 0.01105 -0.07138 -0.24601 0.15250 -0.03946 0.01805 0.15252 -0.00987 0.14078 -0.45256 0.00639 0.06320 0.21022 0.36134 -0.20360 0.04384 -0.18833 0.15014 -0.12016 0.15364 -0.20586 -0.17428 -0.17153 -0.20286 -0.13490 0.06675 -0.03899 -0.00774 -0.07024 0.01030 0.09104 0.11615 0.13958 -0.00455 -0.05338 0.03605 0.12274 0.00973 0.06937 -0.01783 -0.04596 -0.01877 -0.12572 -0.05919 0.22263 -0.00637 -0.23610 0.94868 -0.44860 0.74588 0.38122 -0.03209 0.34143 -0.12656 -0.53364 0.25698 -1.01393 -0.25341 0.48755 -0.34014 0.38970 0.01481 -0.04312 0.16391 0.59693 -0.53830 0.50882 0.27825 -0.29553 0.37532 0.19826 0.12488 -0.10364 -0.06394 -0.12620 -0.17742 -0.04155 0.12236 -0.03071 -0.25296 -0.22323 -0.05690 -0.10195 0.05378 -0.02088 -0.04808 -0.08348 0.02031 -0.04225 0.08590 0.05662 0.05524 -0.13419 0.14294 -0.03769 0.16581 -0.11325 -0.15309 0.00081 -0.20109 0.13832 0.37247 0.03122 0.00550 0.02810 -0.22934 0.33614 -0.30974 0.01723 0.02105 -0.00662 -0.01159 -0.26892 -0.06096 -0.09954 -0.12693 -0.03221 0.01704 0.00053 0.00735 0.01572 -0.01288 0.02202 0.00849 -0.02074 0.00501 0.02370 0.00362 -0.05516 -0.00921 0.02283 0.00330 0.00076 -0.00644 0.02807 -0.01247 -0.00051 -0.00267 -0.00079 -0.00510 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 4.7446 -4.4785 1.6850 6.7385 -162.4699 -137.2498 -143.8199 0.5940 11.4638 -2.4826 -14.6234 10.5967 4.0266 0.5940 11.4638 -2.4826 118.2966 9.5209 15.5027 56.4393 -131.1431 9.3200 -1.8253 -1.7763 26.5549 13.6375 -9276.1105 -1896.6597 -806.5123 17.8427 325.5616 14.1879 34.6057 -23.4367 -7.0530 -1548.4859 -1413.9073 -451.8771 -36.6610 45.4076 -25.7773 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.2002999999998 AuxInfo=1/0/N:24,19,18,23,13,16,20,12,17,22,8,9,7,21,15,14,11,6,10,4,5,3,2,1/CRV:14.3,21.1/rA:54OOOOO1CCCCCCCCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s1s6;s9;s8;s7;s2s10s12;s3s6;s11s13;s10;s9;s6;s15;s5s11;s4s17s20;s18s21;s11;s7;s8;s9;s12;s12;s13;s13;s14;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s22;s23;s23;s24;s24;s24;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5146917 0.1471321 0.1289772 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= 290 290 291 291 291 MxSgAt= 54 MxSgA2= 54. 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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= 20910 NPrTT= 104790 LenC2= 18645 LenP2D= 58907. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 7.48D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 290 290 290 290 290 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1116.08239014016 -1116.29366644216 -0.211276301999 -1116.59642017675 -0.302753734589 -1116.60714735000 -0.010727173246 -1116.65984817584 -0.052700825846 -1116.66323105207 -0.003382876228 -1116.66332602121 -0.000094969142 -1116.66334632948 -0.000020308268 -1116.66413608613 -0.000789756646 -1116.66414332819 -0.000007242059 -1116.66414136672 0.000001961469 -1116.66414386218 -0.000002495459 -1116.66414394993 -0.000000087756 -1116.66414395243 -0.000000002501 -1116.66414395264 -0.000000000209 -1116.66414395277 -0.000000000127 -1116.66414395 16 1.112522221355e+03 -7.431525884940e+03 2.790754428904e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292258 IEndB= 292258 NGot= 939524096 MDV= 939338779 LenX= 939338779 LenY= 939248338 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. 1.86666946e+00 -1.76197847e+00 6.62949349e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 8 8 8 8 8 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 -0.010586641 0.020127657 0.021046093 -0.015483309 -0.003708012 -0.028140189 -0.022397070 0.014274624 -0.024478724 0.025986916 0.015837578 -0.017366811 -0.035292915 0.035706583 0.010234238 -0.010792319 0.008866461 -0.004512639 -0.000383357 0.000028380 0.000688821 0.004181187 0.002023857 0.006096303 0.015488941 -0.005179480 -0.011220836 0.006791659 0.002718404 -0.014056530 0.003694480 -0.004386531 0.011272754 -0.000770221 0.004033856 -0.006341354 0.000777254 -0.001316527 -0.001664888 -0.010480153 0.004256813 0.015071580 0.008432657 -0.021391778 0.012423565 -0.001307179 0.004204935 0.000131489 -0.008592855 0.001186861 -0.001732560 0.001851349 -0.013808757 0.003168969 0.000215468 0.000683358 -0.000018953 0.006871812 -0.003006055 -0.002504852 0.007032194 -0.007420213 -0.007761452 -0.014951583 0.001724577 0.003214061 0.010323532 -0.005093505 -0.008361774 -0.001669733 -0.001952118 -0.004345495 0.002599400 -0.004277654 0.007608559 -0.000005786 0.000939879 -0.008733831 -0.000100638 0.005450077 0.006581279 0.001970637 0.000383629 0.006227595 -0.000833125 -0.006045228 -0.002667507 0.002362295 0.002468269 -0.006893078 0.006998607 0.003297196 -0.000826828 0.008721596 -0.006007822 0.013079515 -0.001098149 -0.009303794 0.010470039 -0.001630295 -0.001948251 0.007086020 -0.002094470 0.005801863 -0.002540411 0.001540180 0.005026119 -0.006898558 0.000395843 -0.010268202 0.005492109 0.002883797 -0.006334944 0.001436907 0.000421188 -0.002253192 -0.006356007 -0.000102161 0.007659039 0.004108973 0.006468992 -0.001659124 -0.001883083 -0.002597808 -0.007309428 0.000686898 0.002781860 0.003863571 0.007047266 -0.002089405 -0.003684490 -0.007070584 -0.008010156 -0.001253970 0.010282471 -0.005548647 -0.001823699 0.005961742 -0.010233595 -0.000655398 0.001645294 -0.002809119 0.005329777 0.001194458 0.006551175 -0.000187609 -0.001606579 -0.002339511 -0.006396731 -0.002632893 0.005956640 -0.013601433 0.008021840 0.013186921 -0.004815731 -0.007887294 0.007336342 0.012503667 0.004947739 0.010377273 -0.013307355 0.003277138 0.035706583 0.009145539 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1116.68823738246 -1116.68828917053 -0.000051788073 -1116.68828658674 0.000002583785 -1116.68829014645 -0.000003559705 -1116.68829021791 -0.000000071464 -1116.68829025161 -0.000000033694 -1116.68829025343 -0.000000001824 -1116.68829025352 -0.000000000093 -1116.68829025348 0.000000000045 -1116.68829025 9 1.111146194865e+03 -7.388069358963e+03 2.769915179543e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292258 IEndB= 292258 NGot= 939524096 MDV= 939338779 LenX= 939338779 LenY= 939248338 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 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 -18.774044 -18.770450 -18.765908 -18.756178 -18.746142 -9.973944 -9.971491 -9.962685 -9.959595 -9.948107 -9.919510 -9.911838 -9.904640 -9.898506 -9.896993 -9.896766 -9.894668 -9.893893 -9.892700 -9.891522 -9.884158 -9.879826 -9.870648 -9.869706 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0.193114 0.196446 0.200204 0.202750 0.209893 0.211256 0.215086 0.218077 0.223494 0.229760 0.236216 0.238142 0.241371 0.244669 0.248817 0.251817 0.255788 0.258609 0.268712 0.278532 0.289223 0.293006 0.301113 0.307050 0.315413 0.319512 0.327637 0.334130 0.344222 0.351036 0.357228 0.359700 0.361912 0.369154 0.373140 0.375040 0.384910 0.390304 0.393967 0.401778 0.404974 0.412255 0.426142 0.430262 0.440092 0.443194 0.451541 0.456908 0.462243 0.472003 0.475286 0.483975 0.486310 0.499910 0.509373 0.513110 0.518007 0.520845 0.527642 0.539010 0.547794 0.555595 0.568955 0.573586 0.578986 0.592420 0.600469 0.603995 0.618160 0.627073 0.632968 0.650059 0.654808 0.664353 0.678143 0.703380 0.705358 0.755307 0.765706 0.772811 0.792284 0.800736 0.814704 0.827806 0.834361 0.840266 0.853496 0.865904 0.874278 0.881568 0.888242 0.890081 0.906565 0.910851 0.933048 0.943468 0.951140 0.956447 0.967050 0.974215 0.981155 0.991541 1.000299 1.008458 1.015630 1.028001 1.052684 1.057065 1.060834 1.069649 1.077074 1.088638 1.098412 1.105217 1.118535 1.129663 1.140671 1.144629 1.165752 1.171991 1.180879 1.186148 1.194266 1.208488 1.211307 1.227649 1.236081 1.258006 1.265474 1.288102 1.293621 1.310106 1.326835 1.341043 1.369990 1.396055 1.424672 1.454437 1.475235 1.496871 1.526404 1.545700 1.616861 1.667543 1.720890 1.763688 1.766998 1.807408 1.834505 22.414091 22.492632 22.555071 22.582935 22.589307 22.603975 22.615694 22.640165 22.656232 22.665143 22.675707 22.690102 22.693230 22.704612 22.713530 22.738827 22.764611 22.780339 22.806148 41.519937 41.533582 41.546961 41.563451 41.575297 29.117379 29.117785 29.118184 29.117919 29.116747 15.955206 15.959417 15.958350 15.960027 15.959602 15.958161 15.954607 15.956618 15.955965 15.955016 15.956472 15.957199 15.956768 15.955204 15.957866 15.955950 15.956971 15.954925 15.956418 2.393319 2.655160 2.550088 2.555429 2.518632 1.356988 1.549970 1.432680 1.451645 1.472986 1.557363 1.498989 1.475059 1.507804 1.386384 1.481969 1.526383 1.473936 1.451412 1.497453 1.426985 1.250389 1.442321 1.477107 1.602020 1.246392 1.363720 1.289526 1.217320 1.270966 1.090533 1.181456 1.479536 1.586349 1.220263 1.149636 1.407198 1.269045 1.397226 1.326598 1.209160 1.416464 1.355664 1.261384 1.244627 1.343392 1.643557 1.479204 1.429674 1.500306 1.410788 1.401846 1.693916 1.583796 1.809481 1.606905 1.606794 1.712952 1.393344 1.544043 1.540927 1.708160 1.966683 1.686845 2.107916 2.206331 2.230689 2.221259 2.009288 1.773358 1.367837 1.423278 1.522755 1.519495 1.145417 1.477721 1.288723 1.441516 1.165911 1.223906 1.390129 1.138412 1.743217 1.428190 1.361803 1.187238 1.396325 1.197448 1.339429 1.552228 1.401758 1.493113 1.532523 1.424878 1.286309 1.400137 1.508934 1.252528 1.550907 1.430758 1.568863 1.506674 1.437365 1.393676 1.538039 1.522036 1.376661 1.587421 1.435499 1.520409 1.392972 1.423117 1.556948 1.572037 1.626971 1.545455 1.612732 1.678927 1.512835 1.630687 1.603969 1.656872 1.611573 1.762634 1.560986 1.496659 1.597307 1.685461 1.667538 2.025823 1.719432 1.850580 1.846373 1.840257 1.989758 2.037899 1.992089 2.062699 1.706883 2.223181 2.090716 2.080686 2.210396 2.302470 2.263065 2.366419 2.023228 2.373041 2.111843 2.142989 2.154267 2.084388 2.298310 2.103641 1.749653 2.025501 2.122270 2.326344 2.210595 2.214647 2.078521 2.858200 2.201788 2.129517 2.097021 2.077773 2.074155 2.014277 2.226837 2.126096 2.078594 2.200492 2.110406 2.152243 2.279920 2.145073 2.191455 2.271176 2.317469 2.305644 2.264840 2.234385 2.670471 2.455475 2.681737 2.733727 2.714530 2.766764 2.684392 2.616231 2.801526 2.562600 2.821281 2.808559 2.868185 2.766769 2.706043 2.760256 2.966419 2.970070 2.767968 3.021042 3.015978 2.923821 2.924411 2.844693 2.845129 2.945982 2.865853 2.988802 2.728033 2.979812 2.887616 3.035981 2.685232 2.775466 2.849222 2.842458 2.885779 2.811957 2.732508 2.731193 2.758861 2.680252 2.803707 2.808050 2.852005 2.955765 2.761642 2.802273 2.796943 2.818056 2.901479 2.944816 2.864731 3.049564 2.883108 2.858666 3.167520 3.158777 3.120996 3.202874 2.974387 3.291654 3.322787 3.719061 3.419741 5.088722 4.714507 5.027345 4.859018 4.973922 57.420140 57.415359 57.413256 57.405511 57.410620 57.411000 57.410302 57.405898 57.401082 57.370410 57.398610 57.392361 57.390600 57.396441 57.387441 57.384374 57.405216 57.395955 57.406572 105.847024 105.846218 105.845609 105.842918 105.844962 1.111146194865D+03 PT10369.600S 2017-07-21T06:06:45.000+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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13227 0.85945 0.93654 0.93319 1.30868 1.14607 1.01290 0.48894 0.35058 0.28360 1.13226 0.85950 0.93931 0.91592 1.09996 1.32402 1.04932 0.31259 0.48760 0.29414 1.13225 0.85951 0.93787 0.91720 1.24863 0.96995 1.25526 0.45292 0.21195 0.45301 1.13228 0.85949 0.94236 0.90965 1.05187 1.12471 1.29117 0.29838 0.32379 0.47875 1.13247 0.85919 0.97549 0.83768 1.18238 1.22144 0.99284 0.29744 0.32160 0.33946 1.17438 0.81371 0.71091 0.65298 0.86210 0.83177 0.86653 -0.03385 -0.08457 -0.13442 1.17433 0.81392 0.71556 0.63182 0.83875 0.85993 0.91089 -0.00408 0.05386 0.12387 1.17427 0.81389 0.71825 0.58931 0.86601 0.85696 0.91491 0.03170 0.04053 0.12582 1.17428 0.81391 0.71626 0.61670 0.88104 0.86247 0.89724 0.04855 0.01284 0.14681 1.17446 0.81373 0.73453 0.54281 0.89633 0.91089 0.70364 -0.01712 0.02894 -0.05440 1.17425 0.81383 0.72144 0.51916 0.87438 0.89319 0.85845 -0.08816 -0.01566 -0.10602 1.17422 0.81406 0.72072 0.65473 0.85918 0.90815 0.92378 0.04936 0.18131 0.23169 1.17423 0.81409 0.71925 0.64683 0.86252 0.89320 0.92534 0.04803 0.17656 0.25910 1.17438 0.81382 0.73324 0.64532 0.93046 0.91202 0.72884 0.15493 0.15500 0.03756 1.17438 0.81399 0.73637 0.59174 0.87477 0.76164 0.92884 0.07348 0.02557 0.19641 1.17425 0.81409 0.72038 0.66138 0.87376 0.89340 0.91335 0.11453 0.15471 0.23355 1.17424 0.81399 0.72002 0.65636 0.87947 0.88867 0.92454 0.14913 0.16142 0.30842 1.17422 0.81415 0.71996 0.63630 0.85891 0.90706 0.92416 0.08469 0.18010 0.26905 1.17416 0.81419 0.71662 0.76033 0.93037 0.95046 0.85734 0.26645 0.25614 0.16775 1.17423 0.81405 0.72454 0.62945 0.88043 0.87970 0.93512 0.08846 0.17422 0.22247 1.17465 0.81361 0.79496 0.37721 0.88479 0.90040 0.67457 0.10733 0.07264 0.18314 1.17437 0.81404 0.74133 0.52881 0.74050 0.90263 0.92967 0.00705 0.08866 0.14579 1.17420 0.81412 0.72537 0.61898 0.90553 0.87336 0.92780 0.13925 0.09765 0.24093 1.17419 0.81421 0.72224 0.72390 0.93789 0.93238 0.86079 0.26228 0.25275 0.14584 0.51867 0.25360 0.52381 0.21060 0.52040 0.24341 0.51595 0.25300 0.51745 0.24978 0.52277 0.25186 0.51721 0.23508 0.52653 0.26537 0.52357 0.23798 0.51873 0.26712 0.51744 0.25344 0.51526 0.23125 0.51989 0.28562 0.52106 0.24351 0.51985 0.25178 0.51299 0.22963 0.51943 0.26284 0.51508 0.22288 0.51783 0.28059 0.51207 0.23377 0.52408 0.25773 0.51203 0.23386 0.51310 0.23817 0.51243 0.24383 0.51591 0.23784 0.51671 0.25721 0.49846 0.17422 0.49946 0.15320 0.49807 0.15798 0.50078 0.16551 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 O O O O O 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 -0.452207 -0.414627 -0.438555 -0.412454 -0.159986 0.340451 -0.118860 -0.131637 -0.170098 0.266208 0.355142 -0.517195 -0.519132 -0.285573 -0.177188 -0.553398 -0.676256 -0.568594 -0.893818 -0.522670 0.016694 -0.072859 -0.517211 -0.826481 0.227734 0.265588 0.236191 0.231049 0.232773 0.225371 0.247711 0.208103 0.238450 0.214148 0.229118 0.253492 0.194487 0.235425 0.228371 0.257384 0.217722 0.262045 0.201581 0.254154 0.218190 0.254106 0.248728 0.243740 0.246245 0.226080 0.327320 0.347346 0.343950 0.333703 0.00000 -9.97394 -9.97149 -9.96268 -9.95959 -9.94811 -9.91951 -9.91184 -9.90464 -9.89851 -9.89699 -9.89677 -9.89467 -9.89389 -9.89270 -9.89152 -9.88416 -9.87983 -9.87065 -9.86971 -0.94728 -0.94084 -0.93447 -0.93179 -0.92380 -0.78228 -0.76141 -0.72902 -0.70833 -0.69221 -0.68084 -0.65953 -0.64107 -0.61158 -0.60896 -0.58596 -0.57509 -0.55458 -0.55361 -0.51673 -0.51227 -0.49134 -0.48564 -0.47909 -0.45868 -0.45162 -0.44086 -0.43586 -0.42906 -0.42427 -0.41907 -0.40457 -0.39436 -0.38927 -0.38080 -0.37830 -0.37524 -0.36815 -0.35476 -0.35336 -0.34894 -0.34182 -0.33623 -0.33339 -0.32984 -0.32921 -0.32534 -0.32036 -0.31860 -0.31167 -0.30436 -0.30114 -0.30003 -0.29130 -0.28993 -0.28721 -0.28289 -0.27271 -0.27119 -0.26960 -0.25967 -0.24780 -0.24249 -0.23849 -0.22860 -0.21465 -0.21231 -0.18302 -0.05417 0.01335 0.02189 0.03107 0.04221 0.06614 0.07776 0.08264 0.08638 0.09237 0.09641 0.10635 0.11115 0.11214 0.11957 0.12289 0.12356 0.12668 0.12969 0.13340 0.13497 0.14297 0.14439 0.14842 0.14975 0.15377 0.16020 0.16147 0.16277 0.16867 0.17397 0.17900 0.18067 0.18757 0.18918 0.19311 0.19645 0.20020 0.20275 0.20989 0.21126 0.21509 0.21808 0.22349 0.22976 0.23622 0.23814 0.24137 0.24467 0.24882 0.25182 0.25579 0.25861 0.26871 0.27853 0.28922 0.29301 0.30111 0.30705 0.31541 0.31951 0.32764 0.33413 0.34422 0.35104 0.35723 0.35970 0.36191 0.36915 0.37314 0.37504 0.38491 0.39030 0.39397 0.40178 0.40497 0.41226 0.42614 0.43026 0.44009 0.44319 0.45154 0.45691 0.46224 0.47200 0.47529 0.48397 0.48631 0.49991 0.50937 0.51311 0.51801 0.52084 0.52764 0.53901 0.54779 0.55560 0.56896 0.57359 0.57899 0.59242 0.60047 0.60399 0.61816 0.62707 0.63297 0.65006 0.65481 0.66435 0.67814 0.70338 0.70536 0.75531 0.76571 0.77281 0.79228 0.80074 0.81470 0.82781 0.83436 0.84027 0.85350 0.86590 0.87428 0.88157 0.88824 0.89008 0.90657 0.91085 0.93305 0.94347 0.95114 0.95645 0.96705 0.97421 0.98115 0.99154 1.00030 1.00846 1.01563 1.02800 1.05268 1.05706 1.06083 1.06965 1.07707 1.08864 1.09841 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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 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13237 0.85938 0.94143 0.94715 1.32928 1.11035 0.99007 0.52214 0.34634 0.29818 1.13236 0.85942 0.94443 0.92851 1.08104 1.33408 1.02010 0.31341 0.51835 0.30369 1.13235 0.85943 0.94215 0.93521 1.20508 0.96616 1.26477 0.43981 0.23939 0.48391 1.13237 0.85942 0.94630 0.92528 1.00893 1.14777 1.27430 0.29114 0.36809 0.48198 1.13253 0.85914 0.97846 0.85358 1.17058 1.20882 0.99009 0.31276 0.33273 0.34456 1.17439 0.81371 0.71121 0.65123 0.86348 0.83109 0.86629 -0.02774 -0.07371 -0.13448 1.17435 0.81393 0.71545 0.63536 0.83673 0.85868 0.90683 -0.01825 0.04446 0.13722 1.17429 0.81390 0.71770 0.59871 0.86056 0.85511 0.90920 0.02988 0.03022 0.12962 1.17433 0.81393 0.71596 0.63210 0.87146 0.85124 0.89232 0.04368 0.01692 0.13894 1.17455 0.81370 0.73427 0.56142 0.89129 0.90642 0.67993 -0.02155 0.02392 -0.03609 1.17433 0.81384 0.71974 0.54696 0.86049 0.88409 0.84708 -0.07355 -0.00861 -0.07125 1.17424 0.81407 0.72066 0.66078 0.85527 0.90688 0.91793 0.04876 0.18129 0.23084 1.17425 0.81410 0.71686 0.67359 0.86278 0.89445 0.91145 0.06813 0.19123 0.21374 1.17448 0.81383 0.73215 0.66064 0.92676 0.89325 0.71124 0.14217 0.13789 0.04615 1.17447 0.81395 0.73592 0.61132 0.86966 0.73955 0.92036 0.06167 0.02930 0.19057 1.17429 0.81412 0.71921 0.67245 0.86702 0.88547 0.90764 0.10862 0.14936 0.22710 1.17427 0.81403 0.71842 0.66576 0.86940 0.88982 0.91593 0.12361 0.16405 0.27173 1.17427 0.81418 0.71899 0.65659 0.84607 0.89701 0.91923 0.08713 0.17821 0.25253 1.17418 0.81420 0.71547 0.76791 0.92280 0.94952 0.85485 0.25242 0.26554 0.16515 1.17426 0.81409 0.72356 0.63984 0.87170 0.87564 0.93174 0.08979 0.16999 0.21988 1.17474 0.81365 0.79396 0.39542 0.87271 0.88911 0.65715 0.10255 0.07113 0.18768 1.17445 0.81403 0.73917 0.55583 0.71795 0.89464 0.92292 0.00126 0.08990 0.16131 1.17427 0.81414 0.72277 0.64863 0.89703 0.85783 0.91944 0.14587 0.10354 0.22848 1.17423 0.81423 0.72107 0.73049 0.93122 0.92693 0.85015 0.25442 0.25012 0.14441 0.51332 0.25868 0.51753 0.22195 0.51522 0.26754 0.51205 0.26720 0.51300 0.25305 0.51768 0.27381 0.51099 0.22013 0.51678 0.29752 0.51598 0.24131 0.51347 0.27751 0.51303 0.26647 0.51039 0.25791 0.51324 0.28956 0.51632 0.25372 0.51485 0.26447 0.50911 0.22847 0.51560 0.27776 0.51075 0.23451 0.51296 0.28503 0.50887 0.24733 0.51622 0.26623 0.50628 0.24935 0.50770 0.24751 0.50965 0.25119 0.51218 0.24891 0.51278 0.26261 0.48869 0.18475 0.49008 0.16812 0.48918 0.17075 0.49092 0.17689 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 O O O O O 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 -0.476692 -0.435385 -0.468262 -0.435579 -0.183257 0.324526 -0.104759 -0.119196 -0.150881 0.272156 0.306885 -0.510709 -0.520577 -0.238554 -0.146784 -0.525278 -0.607018 -0.544196 -0.882044 -0.510495 0.041891 -0.071454 -0.512006 -0.797264 0.228001 0.260520 0.217238 0.220747 0.233947 0.208519 0.268875 0.185701 0.242715 0.209018 0.220501 0.231695 0.197198 0.229956 0.220680 0.262420 0.206634 0.254740 0.202010 0.243805 0.217548 0.244378 0.244789 0.239152 0.238909 0.224609 0.326555 0.341800 0.340075 0.332194 0.00000 2.02536555e+00 -1.70503478e+00 5.50077687e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.1480 -4.3338 1.3982 6.8730 -161.0931 -139.9047 -144.1014 2.0770 11.6096 -4.5339 -12.7267 8.4617 4.2650 2.0770 11.6096 -4.5339 141.1268 17.2489 13.8929 53.7344 -132.4841 3.1728 3.6456 -5.2648 23.8579 13.4283 -9266.9065 -1948.3666 -822.7374 30.2148 372.7613 42.8698 -2.6822 -20.4603 -12.0430 -1602.1302 -1452.3057 -463.8948 -57.8768 43.5356 -27.2898 0 -1116.6882903 6.816E-9 8.849E-5 -9.4620049,6.2910923,3.1709126,1.5442183,8.6314416,-3.3708077 C01 [X(C19H30O5)] 2.0253655 -1.7050348 0.5500777 @ -0.000031539 0.000014774 -0.000299119 -0.000033117 0.000023358 0.000187501 -0.000020621 -0.000171567 0.000079364 0.000040434 0.000085001 0.000008511 -0.000062601 0.000071417 -0.000017017 -0.000073119 -0.000058999 -0.000149202 -0.000161619 0.000046304 0.000016462 -0.000023973 0.000013963 0.000003832 0.000056205 -0.000129166 -0.000059647 0.000159360 0.000193955 0.000517159 -0.000067480 -0.000036536 -0.000168152 -0.000033319 -0.000029447 0.000047047 0.000102031 -0.000090293 0.000077958 -0.000141289 -0.000188774 -0.000364247 -0.000094560 0.000280505 0.000024600 -0.000053336 0.000178754 0.000065216 0.000033518 -0.000094696 -0.000102818 0.000011728 0.000003554 0.000098842 -0.000001553 0.000111476 -0.000040725 0.000188900 0.000029593 -0.000118918 0.000094374 -0.000068407 0.000130044 -0.000001334 -0.000023300 0.000063401 0.000115324 0.000017120 -0.000219202 -0.000010674 0.000008542 0.000098729 0.000007177 -0.000020343 -0.000061380 -0.000039155 -0.000010265 0.000057960 -0.000017066 0.000014515 0.000024628 0.000012606 0.000006968 -0.000005454 0.000029936 0.000010851 0.000004661 0.000009771 0.000012973 0.000049030 0.000034817 0.000042025 -0.000036480 0.000033792 0.000001290 0.000049928 -0.000025972 -0.000041180 -0.000005245 0.000026327 -0.000042650 -0.000029479 0.000009812 -0.000031050 0.000004964 -0.000007495 0.000041643 0.000009258 -0.000029152 0.000006244 -0.000013301 -0.000033654 0.000020431 -0.000021812 0.000013199 0.000031640 -0.000007780 0.000032089 -0.000002442 0.000038376 -0.000013452 -0.000038084 -0.000021370 0.000089864 -0.000002308 -0.000012709 -0.000045775 -0.000058679 0.000019932 -0.000078353 -0.000059686 0.000029222 -0.000017714 -0.000006056 -0.000000302 -0.000029966 -0.000011370 0.000050615 -0.000048746 -0.000019128 0.000073205 -0.000004009 -0.000006779 -0.000019089 -0.000002616 0.000008215 -0.000011249 0.000008177 0.000012263 -0.000012095 0.000026019 -0.000020417 0.000029469 0.000021078 0.000013740 -0.000053492 0.000003650 0.000034192 -0.000010828 0.000043070 -0.000073686 0.000001202 308.2002999999998 AuxInfo=1/0/N:24,19,18,23,13,16,20,12,17,22,8,9,7,21,15,14,11,6,10,4,5,3,2,1/CRV:14.3,21.1/rA:54OOOOO1CCCCCCCCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s1s6;s9;s8;s7;s2s10s12;s3s6;s11s13;s10;s9;s6;s15;s5s11;s4s17s20;s18s21;s11;s7;s8;s9;s12;s12;s13;s13;s14;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s22;s23;s23;s24;s24;s24;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000146134 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C19H30O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 308.2002999999998 0 1 AuxInfo=1/0/N:24,19,18,23,13,16,20,12,17,22,8,9,7,21,15,14,11,6,10,4,5,3,2,1/CRV:14.3,21.1/rA:54OOOOO1CCCCCCCCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s1s6;s9;s8;s7;s2s10s12;s3s6;s11s13;s10;s9;s6;s15;s5s11;s4s17s20;s18s21;s11;s7;s8;s9;s12;s12;s13;s13;s14;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s22;s23;s23;s24;s24;s24;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19280.inp" -scrdir="/scratch/" chk=000146134-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000146134 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 16 16 16 16 16 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 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 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 (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| 0.000522 0.000089 0.016688 0.003477 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.850249e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2390.3196775305 300 696 300 92 92 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 54 54 54 1.00e+00 60 F C19H30O5 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 0 308.2002999999998 AuxInfo=1/0/N:24,19,18,23,13,16,20,12,17,22,8,9,7,21,15,14,11,6,10,4,5,3,2,1/CRV:14.3,21.1/rA:54OOOOO1CCCCCCCCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s1s6;s9;s8;s7;s2s10s12;s3s6;s11s13;s10;s9;s6;s15;s5s11;s4s17s20;s18s21;s11;s7;s8;s9;s12;s12;s13;s13;s14;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s22;s23;s23;s24;s24;s24;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5146917 0.1471321 0.1289772 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= 20910 NPrTT= 104790 LenC2= 18645 LenP2D= 58907. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 7.48D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 290 290 290 290 290 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1116.13254010347 -1116.33121264978 -0.198672546310 -1116.59622382268 -0.265011172894 -1115.76593319916 0.830290623520 -1116.59476864120 -0.828835442044 -1116.68714464559 -0.092376004390 -1116.68744990198 -0.000305256392 -1116.68757765655 -0.000127754570 -1116.68758450275 -0.000006846201 -1116.68828038693 -0.000695884173 -1116.68828818626 -0.000007799331 -1116.68828764130 0.000000544955 -1116.68828831588 -0.000000674578 -1116.68828834895 -0.000000033066 -1116.68828835325 -0.000000004307 -1116.68828835344 -0.000000000183 -1116.68828835342 0.000000000019 -1116.68828835 17 1.111146200797e+03 -7.388069320988e+03 2.769915154306e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 292762 IEndB= 292762 NGot= 939524096 MDV= 939338275 LenX= 939338275 LenY= 939247834 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 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= 939523252 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 165 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 1.91D-14 1.00D-09 XBig12= 2.09D+02 2.88D+00. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 1.91D-14 1.00D-09 XBig12= 2.90D+01 1.58D+00. 162 vectors produced by pass 2 Test12= 1.91D-14 1.00D-09 XBig12= 4.43D-02 1.38D-02. 162 vectors produced by pass 3 Test12= 1.91D-14 1.00D-09 XBig12= 1.95D-05 2.81D-04. 80 vectors produced by pass 4 Test12= 1.91D-14 1.00D-09 XBig12= 1.33D-09 1.85D-06. 3 vectors produced by pass 5 Test12= 1.91D-14 1.00D-09 XBig12= 1.28D-13 3.76D-08. 1 vectors produced by pass 6 Test12= 1.91D-14 1.00D-09 XBig12= 3.08D-16 1.21D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 732 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 208.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 253.833 2.246 203.621 -2.173 3.437 169.216 354.163 14.627 346.879 -7.487 1.213 327.902 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12023.700S 2017-07-21T06:57:11.000+02:00 -18.77404 -18.77045 -18.76591 -18.75618 -18.74614 -9.97394 -9.97149 -9.96269 -9.95960 -9.94811 -9.91951 -9.91184 -9.90464 -9.89851 -9.89699 -9.89677 -9.89467 -9.89389 -9.89270 -9.89152 -9.88416 -9.87983 -9.87065 -9.86971 -0.94728 -0.94084 -0.93447 -0.93179 -0.92380 -0.78228 -0.76141 -0.72902 -0.70833 -0.69221 -0.68084 -0.65953 -0.64107 -0.61158 -0.60896 -0.58596 -0.57509 -0.55458 -0.55361 -0.51673 -0.51227 -0.49134 -0.48564 -0.47909 -0.45868 -0.45162 -0.44086 -0.43586 -0.42906 -0.42427 -0.41907 -0.40457 -0.39436 -0.38927 -0.38080 -0.37830 -0.37524 -0.36815 -0.35476 -0.35336 -0.34894 -0.34182 -0.33623 -0.33339 -0.32984 -0.32921 -0.32534 -0.32036 -0.31860 -0.31167 -0.30436 -0.30114 -0.30003 -0.29130 -0.28993 -0.28721 -0.28289 -0.27271 -0.27119 -0.26960 -0.25967 -0.24780 -0.24249 -0.23849 -0.22860 -0.21465 -0.21231 -0.18302 -0.05417 0.01335 0.02189 0.03107 0.04221 0.06614 0.07776 0.08264 0.08638 0.09237 0.09641 0.10635 0.11115 0.11214 0.11957 0.12289 0.12356 0.12668 0.12968 0.13340 0.13497 0.14297 0.14439 0.14842 0.14975 0.15377 0.16020 0.16147 0.16277 0.16867 0.17397 0.17900 0.18067 0.18757 0.18918 0.19311 0.19645 0.20020 0.20275 0.20989 0.21126 0.21509 0.21808 0.22349 0.22976 0.23622 0.23814 0.24137 0.24467 0.24882 0.25182 0.25579 0.25861 0.26871 0.27853 0.28922 0.29301 0.30111 0.30705 0.31541 0.31951 0.32764 0.33413 0.34422 0.35104 0.35723 0.35970 0.36191 0.36915 0.37314 0.37504 0.38491 0.39031 0.39397 0.40178 0.40497 0.41226 0.42614 0.43026 0.44009 0.44319 0.45154 0.45691 0.46224 0.47200 0.47529 0.48398 0.48631 0.49991 0.50937 0.51311 0.51801 0.52084 0.52764 0.53901 0.54779 0.55560 0.56895 0.57359 0.57899 0.59242 0.60047 0.60399 0.61816 0.62707 0.63297 0.65006 0.65481 0.66435 0.67814 0.70338 0.70536 0.75531 0.76571 0.77281 0.79228 0.80074 0.81470 0.82781 0.83436 0.84027 0.85350 0.86590 0.87428 0.88157 0.88824 0.89008 0.90656 0.91085 0.93305 0.94347 0.95114 0.95645 0.96705 0.97421 0.98115 0.99154 1.00030 1.00846 1.01563 1.02800 1.05268 1.05706 1.06083 1.06965 1.07707 1.08864 1.09841 1.10522 1.11854 1.12966 1.14067 1.14463 1.16575 1.17199 1.18088 1.18615 1.19427 1.20849 1.21131 1.22765 1.23608 1.25801 1.26547 1.28810 1.29362 1.31011 1.32683 1.34104 1.36999 1.39606 1.42467 1.45444 1.47523 1.49687 1.52640 1.54570 1.61686 1.66754 1.72089 1.76369 1.76700 1.80741 1.83451 22.41409 22.49263 22.55507 22.58293 22.58931 22.60397 22.61569 22.64017 22.65623 22.66514 22.67571 22.69010 22.69323 22.70461 22.71353 22.73883 22.76461 22.78034 22.80615 41.51994 41.53358 41.54696 41.56345 41.57530 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 O O O O O 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 -0.476702 -0.435385 -0.468259 -0.435579 -0.183257 0.324513 -0.104765 -0.119178 -0.150854 0.272213 0.306865 -0.510709 -0.520582 -0.238576 -0.146796 -0.525278 -0.607044 -0.544210 -0.882033 -0.510485 0.041896 -0.071450 -0.512009 -0.797253 0.227997 0.260510 0.217234 0.220747 0.233949 0.208523 0.268877 0.185705 0.242709 0.209019 0.220503 0.231696 0.197202 0.229957 0.220683 0.262419 0.206632 0.254737 0.202009 0.243801 0.217547 0.244379 0.244791 0.239150 0.238907 0.224607 0.326556 0.341800 0.340075 0.332194 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 O O O O O C C C C C C C C C C C C C C C C C C C -0.150146 -0.093585 -0.128184 -0.103385 -0.183257 0.324513 0.123233 0.141332 0.066380 0.272213 0.306865 -0.056012 -0.043182 -0.052871 0.095913 -0.095757 -0.178147 -0.093570 -0.158245 -0.064675 0.041896 0.146097 -0.022839 -0.094589 0.00000 -2.02497188e+00 -1.70539880e+00 -5.50443153e-01 2.53833209e+02 2.24584202e+00 2.03621340e+02 -2.17304929e+00 3.43722900e+00 1.69216066e+02 -0.0006 -0.0002 0.0003 2.5039 8.1470 11.4493 39.8265 44.5723 72.1880 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.7220 44.4013 72.1775 98.5510 117.7050 132.2678 145.4427 152.6973 169.1805 184.1618 187.9586 199.4563 214.5337 242.3576 243.8627 249.9229 259.2022 272.3797 279.2319 284.0676 287.4608 292.9762 304.1047 309.2999 316.5563 333.2455 354.4719 355.9544 373.9196 398.4743 416.6310 433.6864 462.8821 469.2609 479.4452 499.9085 511.2680 522.5880 536.4925 542.7008 564.8070 577.0195 603.7354 625.9095 683.3820 717.2241 732.7554 803.3251 805.3934 822.6332 826.7833 847.6914 863.0150 882.9528 899.6536 918.1477 928.1947 940.3633 950.6071 953.1529 968.5384 981.0685 991.2259 998.1193 1007.3084 1018.7067 1023.4338 1034.3247 1038.9138 1054.5267 1055.1394 1072.7218 1079.2779 1095.4871 1099.3226 1109.8729 1124.9306 1130.6301 1132.3811 1141.5242 1153.5590 1169.0771 1179.0209 1181.2967 1189.7329 1199.4051 1204.4248 1219.7108 1231.2007 1239.5214 1253.3995 1257.4913 1262.9344 1268.9528 1273.9419 1287.5764 1288.3017 1296.0143 1312.0446 1318.2806 1326.3417 1330.1126 1330.8518 1340.2441 1349.2386 1356.0034 1357.9105 1361.7253 1364.6842 1371.1197 1377.3442 1385.7776 1392.9718 1404.8609 1426.6877 1447.5149 1458.6295 1461.2079 1465.4770 1471.3670 1473.8627 1486.8432 1489.8928 1492.6684 1502.7937 1653.2433 2865.5175 2899.1388 2946.8222 2959.2949 2973.7336 2984.5727 2984.7460 2986.0513 2988.4980 2989.9681 2997.9018 2998.3442 3003.5744 3005.5844 3012.1109 3034.2762 3041.0031 3051.4469 3054.1657 3054.9721 3070.2495 3077.5586 3081.9868 3087.4495 3094.5936 3122.5768 3529.0763 3554.7645 3555.8133 3559.9827 4.3100 4.5245 4.6867 3.3637 5.4488 2.2017 2.2966 3.6761 2.2502 2.3690 3.7790 2.1117 1.6122 1.3418 2.8133 2.0549 1.3158 2.4596 2.7755 1.2359 2.8632 1.2778 2.8367 3.0302 3.0760 2.8087 3.3764 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