Gaussian 09 GINC-KIMIK2035 CBGUSER 000059634 EM64L-G09RevD.01 27-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 250.19069999999988 2 1 AuxInfo=1/0/N:12,13,18,11,9,10,14,15,16,17,19,20,7,8,5,6,3,2,4,1/E:(1,2)(5,6)(9,10)(11,12)(13,14)(15,16)/CRV:18.4,19.4/rA:53ON4NN4CCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s3s5;s3s6;s5;s6;s9s10;s2;s2;s3;s4s14;s4;s4;s4;s1s16;s1s17;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8223.inp" -scrdir="/scratch/" chk=000059634.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 000059634 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 19 20 5 6 12 13 7 8 14 15 16 17 18 7 9 21 8 10 22 23 24 25 26 11 27 28 11 29 30 31 32 33 34 35 36 37 38 15 39 40 41 42 19 43 44 20 45 46 47 48 49 50 51 52 53 1.4257 1.4256 1.5437 1.5437 1.5426 1.5439 1.4661 1.466 1.4601 1.5321 1.533 1.533 1.5274 1.5459 1.542 1.0972 1.5458 1.542 1.0972 1.0964 1.0952 1.0981 1.0965 1.5293 1.0962 1.0974 1.5293 1.0975 1.0963 1.0963 1.0969 1.0894 1.0944 1.0944 1.0944 1.0891 1.0944 1.5193 1.0937 1.0931 1.097 1.0939 1.5208 1.0952 1.0963 1.5209 1.0961 1.0927 1.0918 1.094 1.0928 1.0945 1.0952 1.0949 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 5 5 5 6 6 12 7 7 8 15 15 15 16 16 17 2 2 2 7 7 9 2 2 2 8 8 10 3 3 3 5 5 23 3 3 3 6 6 25 5 5 5 11 11 27 6 6 6 11 11 29 9 9 9 10 10 31 2 2 2 33 33 34 2 2 2 36 36 37 3 3 3 15 15 39 4 4 4 14 14 41 4 4 4 19 19 43 4 4 4 20 20 45 4 4 4 47 47 48 1 1 1 16 16 50 1 1 1 17 17 52 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 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 20 6 12 13 12 13 13 8 14 14 16 17 18 17 18 18 7 9 21 9 21 21 8 10 22 10 22 22 5 23 24 23 24 24 6 25 26 25 26 26 11 27 28 27 28 28 11 29 30 29 30 30 10 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 15 39 40 39 40 40 14 41 42 41 42 42 19 43 44 43 44 44 20 45 46 45 46 46 47 48 49 48 49 49 16 50 51 50 51 51 17 52 53 52 53 53 111.3413 107.1116 111.695 111.3764 111.698 111.3888 103.6519 112.9688 111.3435 111.3397 108.5337 108.5346 107.3982 109.3077 111.4841 111.4789 109.6156 109.946 106.6882 111.8303 109.3123 109.3105 109.6158 109.9531 106.7186 111.8281 109.2815 109.3069 113.5065 111.1129 110.5137 110.1342 105.1424 106.009 113.4912 108.8511 110.8778 107.7366 109.9855 105.5333 114.8105 109.55 109.5173 108.9607 108.8023 104.7133 114.8208 109.468 109.5615 108.8023 108.9651 104.7378 114.0613 109.3043 109.3815 109.3138 109.3841 105.0029 110.9023 108.1079 108.1033 109.5352 109.5318 110.6437 108.1082 110.893 108.1133 109.5242 110.6139 109.5707 109.9454 108.2232 106.7915 112.8115 110.9082 107.9371 109.0221 107.6675 105.5825 112.1868 113.1147 108.9226 110.7176 107.9834 106.694 111.9569 109.7982 109.5345 110.7121 107.0569 109.6188 110.2637 108.6761 110.5104 109.2586 108.9499 109.9914 109.1376 107.7461 111.7193 110.6691 109.8662 107.1963 113.2268 109.0491 106.5729 110.6698 107.4762 109.7166 109.4654 112.2483 107.0877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 20 19 19 19 6 6 6 12 12 12 13 13 13 5 5 5 12 12 12 13 13 13 5 5 5 6 6 6 13 13 13 5 5 5 6 6 6 12 12 12 8 8 8 14 14 14 7 7 7 14 14 14 7 7 7 8 8 8 16 16 16 17 17 17 18 18 18 15 15 15 17 17 17 18 18 18 15 15 15 16 16 16 18 18 18 15 15 15 16 16 16 17 17 17 2 2 2 9 9 9 21 21 21 2 2 2 7 7 7 21 21 21 2 2 2 10 10 10 22 22 22 2 2 2 8 8 8 22 22 22 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 3 3 3 39 39 39 40 40 40 4 4 4 43 43 43 44 44 44 4 4 4 45 45 45 46 46 46 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 20 20 20 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 7 7 7 7 7 7 8 8 8 8 8 8 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 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 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 16 50 51 17 52 53 7 9 21 7 9 21 7 9 21 8 10 22 8 10 22 8 10 22 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 5 23 24 5 23 24 6 25 26 6 25 26 15 39 40 15 39 40 14 41 42 14 41 42 14 41 42 19 43 44 19 43 44 19 43 44 20 45 46 20 45 46 20 45 46 47 48 49 47 48 49 47 48 49 3 23 24 3 23 24 3 23 24 11 27 28 11 27 28 11 27 28 3 25 26 3 25 26 3 25 26 11 29 30 11 29 30 11 29 30 10 31 32 10 31 32 10 31 32 9 31 32 9 31 32 9 31 32 4 41 42 4 41 42 4 41 42 1 50 51 1 50 51 1 50 51 1 52 53 1 52 53 1 52 53 -62.5232 63.2435 178.6667 62.5222 -177.9939 -61.8854 59.6462 -63.6725 177.8996 -177.751 58.9303 -59.4976 -62.3782 174.3031 55.8752 -59.669 63.6519 -177.9032 177.7301 -58.9491 59.4959 62.3476 -174.3316 -55.8866 -60.0312 60.0667 179.878 59.9106 -179.9915 -60.1802 179.9479 -59.9542 59.8571 -60.4921 59.5869 179.7262 179.993 -59.928 60.2113 59.7455 179.8245 -60.0362 50.8252 -73.9478 168.6573 176.9788 52.2058 -65.1891 -50.8397 -170.7994 73.537 -176.9953 63.045 -52.6185 61.1241 -62.4965 -178.4744 -171.8291 64.5502 -51.4276 178.5387 -59.5218 56.7197 59.8401 -178.2205 -61.979 -60.8078 61.1317 177.3732 -169.7523 67.3554 -50.3138 -51.5427 -174.435 67.8958 72.1572 -50.7351 -168.4043 169.7473 49.5275 -70.3702 51.5383 -68.6816 171.4207 -72.1646 167.6155 47.7178 -165.3004 -46.1482 76.6214 -46.5298 72.6224 -164.6079 75.9309 -164.9169 -42.1473 -56.1742 69.1241 -177.0775 66.0269 -168.6748 -54.8764 -172.7847 -47.4865 66.3119 52.6443 -70.3132 175.3677 -69.3674 167.6751 53.356 169.4432 46.4857 -67.8334 56.2125 176.8033 -68.6458 -65.9963 54.5945 169.1454 172.8422 -66.567 47.9839 -52.6049 -175.2974 70.3749 69.4106 -53.2819 -167.6096 -169.4425 67.8649 -46.4628 -39.9262 82.7708 -162.7733 83.3468 -153.9562 -39.5003 -163.0334 -40.3364 74.1195 39.9075 -82.7843 162.7531 162.9575 40.2657 -74.1969 -83.3915 153.9166 39.4541 178.0469 58.8841 -64.8174 -61.0537 179.7835 56.082 60.1669 -58.9959 177.3026 57.0315 -66.8266 174.7127 177.5875 53.7295 -64.7312 -60.5215 175.6205 57.1597 -57.0296 -175.3089 65.9208 61.2564 -57.0229 -175.7932 -177.4753 64.2455 -54.5249 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 318 318 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 53 53 53 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= 17391 NPrTT= 85597 LenC2= 15358 LenP2D= 48310. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 1.85D-03 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00205 0.00235 0.00241 0.00276 0.00303 0.00456 0.00526 0.00539 0.00635 0.00741 0.00783 0.01218 0.01434 0.01609 0.02140 0.02604 0.02730 0.02780 0.03475 0.03599 0.03762 0.03973 0.04048 0.04153 0.04267 0.04337 0.04404 0.04547 0.04698 0.04710 0.04754 0.04842 0.04932 0.05047 0.05162 0.05221 0.05369 0.05434 0.05539 0.05553 0.05587 0.05686 0.05695 0.05722 0.05784 0.05805 0.05882 0.06027 0.06078 0.06124 0.06449 0.06636 0.06912 0.07033 0.07340 0.08027 0.08121 0.08333 0.08376 0.08584 0.08636 0.08659 0.08737 0.09005 0.09185 0.09391 0.09586 0.09646 0.09745 0.10273 0.10495 0.10577 0.11593 0.11770 0.12347 0.12364 0.12513 0.13147 0.13435 0.15133 0.15472 0.15595 0.15817 0.15985 0.15998 0.16008 0.16013 0.16083 0.16129 0.16263 0.16413 0.16735 0.17116 0.17671 0.19853 0.20966 0.22087 0.24018 0.26028 0.26599 0.26801 0.26876 0.27211 0.27888 0.28058 0.28255 0.28402 0.28791 0.28920 0.29145 0.29409 0.29960 0.30035 0.30830 0.32405 0.33412 0.33900 0.33927 0.33963 0.33985 0.33998 0.34010 0.34061 0.34085 0.34097 0.34118 0.34128 0.34131 0.34170 0.34201 0.34222 0.34238 0.34247 0.34271 0.34292 0.34311 0.34313 0.34318 0.34324 0.34361 0.34425 0.34459 0.34502 0.34582 0.34784 0.34824 0.35013 0.35358 0.35965 0.36305 0.37439 0.40079 0.40337 RFO step: Lambda=-5.33443736D-08. 1 2 0.00073938 0.00000035 0.00000021 0.00000002 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 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1.90887 1.91136 1.90797 1.89933 1.94901 1.88314 1.94098 1.91761 1.87275 2.02655 1.86016 1.84740 1.90468 1.93023 1.88929 1.96538 1.87172 1.84934 1.95242 1.90910 1.91252 1.95674 1.85163 1.88482 1.91031 1.94093 1.91711 1.91614 1.90050 1.91389 1.90760 1.90202 1.92369 1.92804 1.93378 1.85202 1.96750 1.89512 1.88270 1.92737 1.85238 1.93710 1.89786 1.95900 1.88612 -1.09074 1.10239 3.14153 1.10493 -3.12423 -1.07911 1.07005 -1.12865 3.09258 -3.10051 0.98398 -1.07798 -1.05340 3.03109 0.96914 -1.07579 1.12456 -3.09659 3.09479 -0.98804 1.07399 1.04765 -3.03518 -0.97315 -1.03344 1.06950 -3.13553 1.02241 3.12534 -1.07969 3.13609 -1.04416 1.03400 -1.09551 1.00823 3.11088 3.12390 -1.05555 1.04711 1.01418 3.11791 -1.06262 0.89974 -1.28726 2.95099 -3.07816 1.01803 -1.02691 -0.90483 -2.95498 1.28107 3.06843 1.01827 -1.02886 1.48015 -0.66912 -2.72308 -2.50130 1.63262 -0.42134 -3.09999 -0.97444 1.03438 1.13072 -3.02691 -1.01809 -1.01715 1.10841 3.11722 -2.93851 1.18954 -0.85217 -0.86291 -3.01804 1.22343 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-0.00018 -0.00023 -0.00031 -0.00023 -0.00022 -0.00039 -0.00030 -0.00029 -0.00023 -0.00014 -0.00013 0.00009 0.00008 0.00010 0.00010 0.00010 0.00011 0.00014 0.00014 0.00015 -0.00085 -0.00085 -0.00081 -0.00091 -0.00090 -0.00087 -0.00104 -0.00103 -0.00100 0.00032 0.00035 0.00035 0.00036 0.00039 0.00038 0.00046 0.00049 0.00048 0.00048 0.00041 0.00044 -0.00016 -0.00023 -0.00020 -0.00082 -0.00081 -0.00090 -0.00017 -0.00016 -0.00025 -0.00065 -0.00064 -0.00065 -0.00141 -0.00139 -0.00140 -0.00015 -0.00027 -0.00027 -0.00011 -0.00023 -0.00022 -0.00022 -0.00034 -0.00033 -0.00001 -0.00009 -0.00010 -0.00011 -0.00019 -0.00020 -0.00011 -0.00019 -0.00020 -0.00033 -0.00030 -0.00029 -0.00021 -0.00019 -0.00017 -0.00014 -0.00011 -0.00009 -0.00013 -0.00008 -0.00008 -0.00018 -0.00014 -0.00014 -0.00019 -0.00015 -0.00014 0.00000 0.00000 0.00007 -0.00004 -0.00004 0.00003 -0.00013 -0.00013 -0.00005 0.00000 -0.00010 -0.00012 -0.00007 -0.00017 -0.00019 0.00001 -0.00008 -0.00010 0.00063 0.00069 0.00083 0.00072 0.00077 0.00091 0.00058 0.00064 0.00078 0.00017 0.00022 0.00023 0.00007 0.00012 0.00013 0.00020 0.00026 0.00026 0.00024 0.00032 0.00030 0.00030 0.00039 0.00036 0.00030 0.00038 0.00035 -0.00032 -0.00041 -0.00038 -0.00034 -0.00043 -0.00041 -0.00039 -0.00049 -0.00046 0.00018 0.00020 0.00026 0.00009 0.00011 0.00017 0.00018 0.00020 0.00027 0.00031 0.00032 0.00020 0.00032 0.00033 0.00021 0.00037 0.00038 0.00026 0.00034 0.00038 0.00041 0.00042 0.00046 0.00048 0.00025 0.00029 0.00031 2.76754 2.76436 2.96255 2.96311 2.89709 2.89261 2.80421 2.80908 2.80339 2.92706 2.94996 2.93491 2.88774 2.92985 2.92729 2.09085 2.92718 2.92715 2.09080 2.11092 2.08883 2.08796 2.10803 2.93213 2.08692 2.08922 2.93185 2.08881 2.08695 2.08077 2.08668 2.06710 2.08098 2.08100 2.08068 2.06871 2.08085 2.92832 2.10651 2.08595 2.08568 2.08575 2.90485 2.08618 2.08451 2.90794 2.08552 2.08352 2.07503 2.08060 2.07820 2.09687 2.08186 2.08163 2.09751 1.92004 1.84715 1.94246 1.94861 1.94240 1.94840 1.83716 1.97539 1.99247 1.98299 1.86260 1.92699 1.92293 1.89175 1.91898 1.93881 1.91004 1.91694 1.84278 1.99123 1.88304 1.91369 1.90785 1.91885 1.84363 1.99274 1.88198 1.91255 1.96814 1.95634 1.91286 1.92657 1.84590 1.84667 1.96478 1.89838 1.96318 1.85428 1.92356 1.85270 1.99254 1.91027 1.86852 1.93795 1.91527 1.83109 1.99466 1.86699 1.91059 1.91380 1.93741 1.83205 1.97230 1.90288 1.90566 1.90087 1.90626 1.87331 1.94361 1.89301 1.89200 1.91015 1.90996 1.91490 1.89500 1.94542 1.89505 1.90886 1.91132 1.90792 1.89929 1.94894 1.88315 1.94102 1.91762 1.87279 2.02654 1.86023 1.84742 1.90456 1.93032 1.88926 1.96531 1.87171 1.84935 1.95253 1.90905 1.91253 1.95685 1.85169 1.88486 1.91021 1.94089 1.91706 1.91605 1.90042 1.91391 1.90771 1.90201 1.92372 1.92793 1.93380 1.85198 1.96757 1.89512 1.88277 1.92739 1.85236 1.93708 1.89780 1.95908 1.88609 -1.09098 1.10217 3.14137 1.10482 -3.12441 -1.07934 1.06975 -1.12887 3.09237 -3.10089 0.98367 -1.07827 -1.05362 3.03095 0.96900 -1.07570 1.12464 -3.09649 3.09489 -0.98794 1.07410 1.04779 -3.03504 -0.97300 -1.03429 1.06865 -3.13634 1.02149 3.12444 -1.08056 3.13505 -1.04519 1.03300 -1.09519 1.00858 3.11123 3.12426 -1.05516 1.04749 1.01463 3.11840 -1.06214 0.90023 -1.28684 2.95143 -3.07832 1.01780 -1.02712 -0.90565 -2.95579 1.28017 3.06826 1.01812 -1.02911 1.47950 -0.66976 -2.72373 -2.50271 1.63122 -0.42275 -3.10015 -0.97471 1.03411 1.13062 -3.02713 -1.01831 -1.01737 1.10807 3.11689 -2.93852 1.18945 -0.85227 -0.86302 -3.01823 1.22323 1.25932 -0.89590 -2.93762 2.90577 0.82138 -1.23317 0.87139 -1.21300 3.01563 -1.23871 2.96008 0.90553 -2.95483 -0.86696 1.23918 -0.90669 1.18118 -2.99586 1.18730 -3.00801 -0.90187 -1.00008 1.20305 -3.09037 1.15531 -2.92474 -0.93498 -2.99692 -0.79379 1.19598 0.96392 -1.22032 3.08724 -1.18774 2.91121 0.93558 2.98141 0.79717 -1.17846 1.01061 3.08668 -1.19664 -1.14671 0.92937 2.92923 3.00676 -1.20035 0.79951 -0.95550 -3.07721 1.22987 1.19587 -0.92584 -2.90194 -2.97445 1.18702 -0.78908 -0.74705 1.36928 -2.87223 1.42247 -2.74439 -0.70272 -2.84440 -0.72807 1.31360 0.74299 -1.37448 2.86783 2.83873 0.72126 -1.31961 -1.42815 2.73757 0.69669 -3.12396 1.05746 -1.01896 -0.96997 -3.07173 1.13503 1.10094 -1.00082 -3.07724 0.98660 -1.18737 3.01068 3.09617 0.92220 -1.16294 -1.06466 3.04455 0.95942 -1.01176 -3.03755 1.15985 1.03799 -0.98780 -3.07358 -3.12399 1.13341 -0.95238 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000007 0.002869 0.000739 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.347141e-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 1 1 2 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 19 20 5 6 12 13 7 8 14 15 16 17 18 7 9 21 8 10 22 23 24 25 26 11 27 28 11 29 30 31 32 33 34 35 36 37 38 15 39 40 41 42 19 43 44 20 45 46 47 48 49 50 51 52 53 1.4645 1.4628 1.5676 1.5681 1.5331 1.5307 1.4839 1.4865 1.4835 1.549 1.5611 1.5531 1.5281 1.5505 1.5491 1.1064 1.549 1.549 1.1064 1.117 1.1054 1.1049 1.1155 1.5516 1.1043 1.1056 1.5515 1.1054 1.1044 1.1011 1.1042 1.0939 1.1012 1.1012 1.101 1.0947 1.1011 1.5496 1.1147 1.1038 1.1037 1.1037 1.5372 1.104 1.1031 1.5388 1.1036 1.1026 1.0981 1.101 1.0997 1.1096 1.1017 1.1016 1.11 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 5 5 5 6 6 12 7 7 8 15 15 15 16 16 17 2 2 2 7 7 9 2 2 2 8 8 10 3 3 3 5 5 23 3 3 3 6 6 25 5 5 5 11 11 27 6 6 6 11 11 29 9 9 9 10 10 31 2 2 2 33 33 34 2 2 2 36 36 37 3 3 3 15 15 39 4 4 4 14 14 41 4 4 4 19 19 43 4 4 4 20 20 45 4 4 4 47 47 48 1 1 1 16 16 50 1 1 1 17 17 52 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 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 20 6 12 13 12 13 13 8 14 14 16 17 18 17 18 18 7 9 21 9 21 21 8 10 22 10 22 22 5 23 24 23 24 24 6 25 26 25 26 26 11 27 28 27 28 28 11 29 30 29 30 30 10 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 15 39 40 39 40 40 14 41 42 41 42 42 19 43 44 43 44 44 20 45 46 45 46 46 47 48 49 48 49 49 16 50 51 50 51 51 17 52 53 52 53 53 110.0091 105.8357 111.2932 111.6406 111.2949 111.6413 105.2586 113.201 114.1679 113.6234 106.7239 110.4115 110.1665 108.388 109.9542 111.0841 109.4286 109.8357 105.5808 114.0955 107.8905 109.6467 109.3167 109.9454 105.6336 114.1716 107.8275 109.5781 112.7693 112.0919 109.6013 110.3786 105.7611 105.8054 112.5789 108.7635 112.4904 106.2436 110.2072 106.1463 114.1652 109.4499 107.0575 111.0319 109.7418 104.9134 114.2798 106.9723 109.468 109.6572 111.0064 104.9685 112.9993 109.0254 109.19 108.9115 109.224 107.3327 111.3617 108.4614 108.4025 109.4424 109.4342 109.7142 108.5743 111.4611 108.5777 109.3701 109.5127 109.3184 108.8233 111.6702 107.8962 111.2101 109.8709 107.3006 116.1129 106.5795 105.8482 109.1302 110.5943 108.2484 112.6077 107.2418 105.9594 111.8656 109.3832 109.5792 112.1129 106.0909 107.9921 109.4525 111.207 109.8425 109.7865 108.8907 109.6579 109.2973 108.9779 110.2191 110.4688 110.7975 106.113 112.7296 108.5823 107.871 110.4299 106.1333 110.9875 108.7396 112.2422 108.0667 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 20 19 19 19 6 6 6 12 12 12 13 13 13 5 5 5 12 12 12 13 13 13 5 5 5 6 6 6 13 13 13 5 5 5 6 6 6 12 12 12 8 8 8 14 14 14 7 7 7 14 14 14 7 7 7 8 8 8 16 16 16 17 17 17 18 18 18 15 15 15 17 17 17 18 18 18 15 15 15 16 16 16 18 18 18 15 15 15 16 16 16 17 17 17 2 2 2 9 9 9 21 21 21 2 2 2 7 7 7 21 21 21 2 2 2 10 10 10 22 22 22 2 2 2 8 8 8 22 22 22 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 3 3 3 39 39 39 40 40 40 4 4 4 43 43 43 44 44 44 4 4 4 45 45 45 46 46 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 20 20 20 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 7 7 7 7 7 7 8 8 8 8 8 8 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 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 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 16 50 51 17 52 53 7 9 21 7 9 21 7 9 21 8 10 22 8 10 22 8 10 22 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 5 23 24 5 23 24 6 25 26 6 25 26 15 39 40 15 39 40 14 41 42 14 41 42 14 41 42 19 43 44 19 43 44 19 43 44 20 45 46 20 45 46 20 45 46 47 48 49 47 48 49 47 48 49 3 23 24 3 23 24 3 23 24 11 27 28 11 27 28 11 27 28 3 25 26 3 25 26 3 25 26 11 29 30 11 29 30 11 29 30 10 31 32 10 31 32 10 31 32 9 31 32 9 31 32 9 31 32 4 41 42 4 41 42 4 41 42 1 50 51 1 50 51 1 50 51 1 52 53 1 52 53 1 52 -62.495 63.1625 179.9965 63.308 -179.0054 -61.8283 61.3095 -64.6667 177.192 -177.646 56.3777 -61.7635 -60.3552 173.6686 55.5274 -61.6382 64.4326 -177.4215 177.3185 -56.6107 61.5352 60.026 -173.9032 -55.7572 -59.2117 61.2778 -179.6528 58.5795 179.069 -61.8616 179.6848 -59.8257 59.2437 -62.768 57.7671 178.2402 178.9865 -60.4784 59.9947 58.108 178.6431 -60.8838 51.5515 -73.7544 169.0791 -176.3653 58.3288 -58.8377 -51.8429 -169.3081 73.3999 175.808 58.3428 -58.9492 84.8063 -38.3379 -156.0211 -143.3138 93.542 -24.1412 -177.6166 -55.8313 59.2655 64.7856 -173.4291 -58.3322 -58.2783 63.507 178.6038 -168.3643 68.1554 -48.8258 -49.4409 -172.9212 70.0976 72.1599 -51.3204 -168.3016 166.507 47.0789 -70.6393 49.9389 -69.4893 172.7925 -70.965 169.6069 51.8886 -169.2922 -49.6683 71.0044 -51.9391 67.6849 -171.6425 68.0382 -172.3379 -51.6652 -57.3006 68.9295 -177.0696 66.197 -167.5729 -53.5719 -171.7033 -45.4731 68.5278 55.2291 -69.9134 176.8927 -68.0482 166.8094 53.6154 170.8216 45.6792 -67.5147 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 250.19069999999988 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-0.00120 -0.00014 -0.00997 0.13619 -0.17891 0.02207 0.02182 0.01710 0.01673 -0.04327 0.02711 -0.18054 0.04126 -0.10316 -0.18601 0.37831 -0.11311 0.21111 -0.08877 0.19984 -0.06395 0.00573 -0.32812 -0.30691 0.12290 0.05376 0.34675 -0.09555 0.15863 0.00309 0.07122 -0.13147 -0.03508 0.02771 0.10189 -0.22353 -0.21257 0.44382 0.15326 -0.07532 -0.24693 -0.20801 0.01112 -0.22690 0.05764 0.23745 0.30145 -0.08190 0.45072 -0.57552 1.15983 -0.47846 -0.14733 0.35888 -0.26146 -0.39847 -0.00181 0.32897 -0.00744 0.03329 -0.25745 -0.87262 -0.12850 -0.77076 -0.69117 -0.54927 -0.39038 -0.39046 -0.36502 -0.68944 0.12218 -0.35178 0.45067 -0.08329 0.09835 0.11674 -0.23028 -0.30478 0.00755 -0.13944 -0.15279 -0.19311 -0.17307 0.13689 -0.19861 0.17964 -0.13697 -0.10209 0.18616 0.45862 0.46267 0.26463 0.29063 0.76942 0.16114 -0.33741 -0.02440 -0.40299 -0.17006 -0.20563 0.03109 0.21762 0.19791 -0.05762 -0.57147 -0.08501 -0.63470 0.15733 0.15757 -0.73575 0.58543 -0.39281 0.06075 0.68251 0.01483 0.07162 -0.73809 0.01370 -0.11986 0.19531 -1.05575 -0.30013 0.11238 0.00869 -0.77173 -0.30397 -0.36266 -0.35667 0.24075 -0.50406 -1.08407 0.25276 0.12353 -0.33421 0.35831 0.44183 -0.36176 0.06514 -1.08962 0.27843 0.14477 0.13102 0.38683 -0.06388 -0.78024 0.36951 1.33378 -1.00900 0.95718 1.28608 0.05187 -1.01753 -0.34395 0.91174 -0.36944 -0.15752 -0.24601 0.15351 -0.35562 0.02964 -0.34982 -0.09005 0.31904 -0.16067 -0.09102 -0.22371 -0.17776 0.26765 -0.24898 0.03409 0.11548 0.02527 -0.07637 0.30453 -0.03474 -0.02826 -0.09417 0.04124 0.08701 -0.01537 0.00316 0.01514 -0.00279 -0.04092 0.07460 0.06320 -0.07085 0.01419 0.01122 -0.00413 -0.00285 -0.00244 -0.02439 0.04532 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 -2.5982 1.0718 -1.2494 3.0758 1.5100 -96.7525 -102.0341 -21.4094 -10.7815 -1.9348 67.2689 -30.9936 -36.2753 -21.4094 -10.7815 -1.9348 -106.6956 13.6682 -1.0262 -8.0497 -9.7909 -19.0670 -3.7964 -6.8553 0.8555 -18.3204 -6395.7363 -967.7872 -736.6716 -475.5705 -199.7822 3.3126 2.6613 13.1220 11.6113 -1267.8593 -1365.1363 -291.1756 -78.3551 -10.5106 -32.1977 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.19069999999988 AuxInfo=1/0/N:12,13,18,11,9,10,14,15,16,17,19,20,7,8,5,6,3,2,4,1/E:(1,2)(5,6)(9,10)(11,12)(13,14)(15,16)/CRV:18.4,19.4/rA:53ON4NN4CCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s3s5;s3s6;s5;s6;s9s10;s2;s2;s3;s4s14;s4;s4;s4;s1s16;s1s17;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8317323 0.1354727 0.1324685 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= 258 258 258 258 258 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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= 17391 NPrTT= 85597 LenC2= 15249 LenP2D= 47784. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 2.02D-03 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 257 257 257 257 257 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -866.863456367564 -866.930356276129 -0.066899908565 -867.183010488732 -0.252654212603 -867.194730053867 -0.011719565136 -867.200611221227 -0.005881167360 -867.200743137716 -0.000131916489 -867.200776401701 -0.000033263985 -867.200765429224 0.000010972477 -867.200766293022 -0.000000863798 -867.200766247888 0.000000045134 -867.200766439501 -0.000000191612 -867.200766444403 -0.000000004902 -867.200766444589 -0.000000000186 -867.200766444636 -0.000000000047 -867.200766445 14 8.637464858699e+02 -5.563689293350e+03 2.038445369929e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284380. IVT= 234116 IEndB= 234116 NGot= 939524096 MDV= 308756665 LenX= 308756665 LenY= 308685468 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.02220485e+00 4.21689961e-01 -4.91559170e-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 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.013758719 0.014478790 0.020035223 -0.009047611 0.014211729 0.001691918 -0.006423353 -0.011710353 0.007101590 -0.011293913 -0.003887188 -0.006560743 0.006309213 -0.009768674 -0.001875453 0.007359824 -0.011703069 -0.002928944 -0.011838467 -0.000775489 0.006347091 -0.006736733 -0.000114589 -0.002839556 -0.007858571 -0.000337388 0.003705912 -0.008788555 -0.000468054 0.000099637 0.010407058 -0.009156489 -0.002311755 0.006499029 -0.004543700 -0.001460227 0.001641512 -0.008330454 0.000100741 -0.016970099 -0.009333737 -0.000132775 0.012388397 0.004270898 -0.002983421 0.001451896 -0.002958342 -0.001061561 0.007919799 0.003793554 -0.003414101 0.011649708 0.000860162 0.001479167 0.005409147 -0.011789186 0.005295631 -0.000811924 0.007218424 -0.005406592 0.000237354 0.004001262 0.003795248 -0.001400839 0.003699888 -0.003622196 0.003917697 0.014631333 0.002170521 0.001148696 -0.003419476 0.003680819 -0.001566477 -0.003383189 -0.003440850 0.001732553 0.013856670 -0.004288025 -0.004824289 0.001771893 0.004735461 0.004111522 0.001761655 0.004064909 0.001880088 0.001627047 -0.005266007 -0.006419420 0.001314664 -0.002168799 0.004324472 0.001024177 -0.001359965 -0.004527554 -0.003142696 0.001218432 -0.001272439 -0.003465743 0.000423563 -0.001100618 0.002391109 0.003142492 -0.002509541 0.002126844 -0.002427062 -0.001432650 0.002475883 0.002947613 0.003761475 0.001215891 -0.001099577 -0.002467763 0.002295889 -0.002218126 0.007332857 0.013642596 0.000325224 0.001235441 -0.002535602 -0.005188824 -0.002782172 -0.003453503 -0.001120183 -0.001635474 0.002164115 0.004389908 -0.001192359 -0.005535748 -0.000374308 -0.001327329 0.001594604 0.004124654 -0.001405549 0.001468965 0.003922189 -0.004627321 0.000795190 -0.002650772 0.004340724 -0.001568541 -0.001009582 -0.002422092 -0.003081583 -0.000851113 -0.001801101 0.000631015 -0.002416372 0.002274957 -0.006396513 -0.009101373 0.001802829 -0.000897139 0.004072114 0.000362715 0.004279039 0.001599361 0.001226531 -0.001846835 -0.010891160 0.020035223 0.005762010 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -867.217939818149 -867.217959744128 -0.000019925979 -867.217959737754 0.000000006374 -867.217959846667 -0.000000108913 -867.217959850765 -0.000000004098 -867.217959851999 -0.000000001233 -867.217959851981 0.000000000017 -867.217959852014 -0.000000000033 -867.217959852 8 8.627191781981e+02 -5.509056225048e+03 2.012117403692e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284380. IVT= 234116 IEndB= 234116 NGot= 939524096 MDV= 308756665 LenX= 308756665 LenY= 308685468 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -18.982258 -14.368354 -14.355443 -14.244977 -10.199702 -10.197112 -10.195132 -10.189283 -10.187333 -10.182859 -10.182645 -10.173752 -10.173561 -10.170604 -10.169811 -10.168637 -10.168210 -10.125271 -10.123474 -10.108663 -1.177240 -1.158945 -1.148331 -1.091339 -0.973342 -0.967068 -0.951561 -0.947208 -0.923422 -0.909288 -0.889631 -0.868854 -0.866797 -0.840590 -0.832132 -0.808655 -0.802055 -0.766267 -0.758158 -0.729748 -0.723467 -0.704887 -0.696775 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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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13245 0.85928 0.95605 0.90174 1.29023 0.93522 1.17132 0.44449 0.13627 0.36318 1.15951 0.83079 0.82875 0.79845 0.98486 0.98380 1.00131 0.18000 0.17014 0.18003 1.15931 0.83097 0.82016 0.75446 0.88406 1.22480 0.91815 0.06718 0.38157 0.06493 1.15951 0.83080 0.82866 0.79351 0.98343 0.99880 0.98846 0.19458 0.17411 0.14997 1.17447 0.81390 0.73248 0.63101 0.80554 0.93741 0.80792 0.01576 0.07570 0.08350 1.17447 0.81389 0.73344 0.62479 0.89968 0.85157 0.79959 0.08569 0.02005 0.07355 1.17430 0.81415 0.72657 0.67475 0.88295 0.91075 0.84906 0.10091 0.19555 0.11009 1.17431 0.81416 0.72776 0.67221 0.82550 0.95726 0.85788 0.06233 0.24396 0.11911 1.17425 0.81420 0.72020 0.66336 0.94477 0.82320 0.90488 0.26740 0.01939 0.14184 1.17425 0.81421 0.72024 0.66310 0.93334 0.83404 0.90616 0.22267 0.05839 0.14489 1.17426 0.81426 0.72110 0.63503 0.92920 0.89825 0.83999 0.15943 0.15841 0.06622 1.17428 0.81418 0.73790 0.71838 0.72267 0.98990 0.96351 0.04854 0.19755 0.20426 1.17427 0.81418 0.73707 0.71327 0.98856 0.72031 0.96929 0.19828 0.04431 0.21568 1.17428 0.81418 0.72751 0.67181 0.79353 0.92064 0.93175 0.02203 0.17218 0.14029 1.17442 0.81399 0.73921 0.64073 0.70569 0.94953 0.94634 -0.00403 0.17894 0.21540 1.17439 0.81404 0.74060 0.63206 0.89183 0.82701 0.89208 0.05986 0.12144 0.17131 1.17438 0.81407 0.74051 0.63077 0.92006 0.74276 0.95302 0.08003 0.06268 0.21287 1.17427 0.81423 0.73690 0.71927 0.98704 0.97791 0.71477 0.20931 0.20280 0.03915 1.17436 0.81416 0.74151 0.63841 0.86452 0.78071 0.96141 0.07566 0.07681 0.21668 1.17435 0.81416 0.74135 0.64097 0.83887 0.87227 0.89562 0.06323 0.13866 0.16027 0.51210 0.20265 0.51198 0.20125 0.51220 0.24820 0.51359 0.24057 0.51133 0.22275 0.51301 0.25000 0.51408 0.22816 0.50924 0.24438 0.50875 0.23892 0.51411 0.22853 0.51395 0.25708 0.51087 0.22473 0.51094 0.19974 0.50624 0.22445 0.50608 0.22342 0.50591 0.21970 0.51348 0.21735 0.50572 0.21847 0.51235 0.25625 0.51496 0.22949 0.50886 0.21063 0.51335 0.21263 0.50754 0.22107 0.50931 0.21418 0.50947 0.21170 0.50993 0.23159 0.50722 0.21433 0.50691 0.22060 0.50876 0.22226 0.51047 0.26455 0.50601 0.20246 0.50650 0.20592 0.51018 0.26227 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 O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.190227 -0.117628 -0.105596 -0.101813 -0.077683 -0.076723 -0.439069 -0.454473 -0.473488 -0.471290 -0.396158 -0.571166 -0.575228 -0.368197 -0.360216 -0.324619 -0.331150 -0.575652 -0.344217 -0.339753 0.285246 0.286761 0.239606 0.245839 0.265926 0.236987 0.257761 0.246382 0.252333 0.257357 0.228972 0.264398 0.289316 0.269315 0.270496 0.274394 0.269170 0.275816 0.231407 0.255549 0.280513 0.274022 0.271389 0.276515 0.278829 0.258480 0.278456 0.272481 0.268986 0.224983 0.291532 0.287582 0.227547 2.00000 -1.20461304e+00 5.51564209e-01 -9.22190110e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0618 1.4019 -2.3440 4.1030 8.4614 -95.1001 -103.2010 -18.1159 -14.1007 -0.2890 71.7413 -31.8202 -39.9211 -18.1159 -14.1007 -0.2890 -129.6850 11.0750 -11.8614 6.7379 14.1962 -45.2833 -14.3647 -3.2548 3.6831 -5.0344 -6568.3281 -976.2050 -793.6690 -210.8453 -321.4266 118.4687 23.1633 -10.1663 28.6401 -1236.1544 -1482.9298 -294.8788 -26.1749 31.5816 26.7054 0 -867.2179599 4.258E-9 1.149E-5 53.3378902,-23.6575518,-29.6803384,-13.468755,-10.483502,-0.2148608 C01 [X(C16H33N3O1)] -1.2606239 0.5698289 -0.9450086 @ -0.000016379 0.000003828 -0.000001056 -0.000025542 0.000006840 -0.000008535 0.000020039 -0.000032006 0.000006759 -0.000021820 -0.000008030 -0.000034884 0.000030513 -0.000007012 -0.000005407 -0.000008050 0.000002967 -0.000015192 -0.000020783 0.000014057 0.000036007 -0.000012519 0.000024765 -0.000000733 0.000002089 0.000011611 -0.000000842 -0.000007332 0.000019800 0.000006447 0.000000080 0.000022085 -0.000005182 0.000002817 0.000003142 -0.000021952 0.000002579 -0.000005941 -0.000028152 0.000007031 0.000018414 -0.000004990 0.000029202 0.000010171 0.000037855 0.000006163 -0.000018170 -0.000003251 -0.000003394 -0.000006753 0.000006398 0.000000247 -0.000014968 0.000004067 -0.000011304 -0.000025593 -0.000012369 -0.000004707 -0.000018550 0.000010474 0.000003450 0.000001266 -0.000001129 -0.000004269 0.000014277 0.000004339 0.000010913 -0.000005310 -0.000003121 0.000012839 -0.000007538 -0.000003279 -0.000008209 0.000007355 -0.000006353 0.000011839 0.000018011 0.000017034 0.000002095 0.000003543 -0.000000085 -0.000001471 -0.000006980 -0.000006217 0.000001446 0.000004583 0.000005026 -0.000003620 0.000000321 0.000000740 -0.000005749 -0.000005578 -0.000003317 -0.000009134 0.000004160 -0.000000305 0.000001396 0.000008318 -0.000015688 0.000004427 0.000004993 -0.000003268 -0.000000622 0.000007836 -0.000002432 0.000006537 0.000003709 -0.000001160 0.000005598 0.000009686 -0.000013117 0.000007771 0.000008070 -0.000001646 -0.000005807 -0.000011470 0.000001257 -0.000004106 -0.000003440 -0.000008274 -0.000003715 -0.000006615 -0.000005219 -0.000009846 -0.000011796 -0.000007074 -0.000009925 0.000002673 0.000008621 -0.000001204 -0.000003634 0.000010569 0.000004835 0.000003315 0.000008689 0.000011173 -0.000009835 0.000009642 0.000002830 -0.000002378 0.000007382 -0.000003539 0.000001619 0.000014918 0.000009596 -0.000004430 0.000003196 -0.000006286 -0.000004411 0.000010805 -0.000004044 -0.000008871 0.000001259 0.000000280 -0.000006680 0.000004769 0.000015591 -0.000005429 0.000007977 250.19069999999988 AuxInfo=1/0/N:12,13,18,11,9,10,14,15,16,17,19,20,7,8,5,6,3,2,4,1/E:(1,2)(5,6)(9,10)(11,12)(13,14)(15,16)/CRV:18.4,19.4/rA:53ON4NN4CCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s3s5;s3s6;s5;s6;s9s10;s2;s2;s3;s4s14;s4;s4;s4;s1s16;s1s17;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000059634 EM64L-G09RevD.01 27-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C16H33N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.19069999999988 2 1 AuxInfo=1/0/N:12,13,18,11,9,10,14,15,16,17,19,20,7,8,5,6,3,2,4,1/E:(1,2)(5,6)(9,10)(11,12)(13,14)(15,16)/CRV:18.4,19.4/rA:53ON4NN4CCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s3s5;s3s6;s5;s6;s9s10;s2;s2;s3;s4s14;s4;s4;s4;s1s16;s1s17;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9243.inp" -scrdir="/scratch/" chk=000059634-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 000059634 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000479 0.000124 0.086421 0.023784 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.668194e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1767.0016733625 266 612 266 78 78 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 53 53 53 1.00e+00 60 F C16H33N3O(2+) 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 0 250.19069999999988 AuxInfo=1/0/N:12,13,18,11,9,10,14,15,16,17,19,20,7,8,5,6,3,2,4,1/E:(1,2)(5,6)(9,10)(11,12)(13,14)(15,16)/CRV:18.4,19.4/rA:53ON4NN4CCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s3s5;s3s6;s5;s6;s9s10;s2;s2;s3;s4s14;s4;s4;s4;s1s16;s1s17;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8317323 0.1354727 0.1324685 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= 17391 NPrTT= 85597 LenC2= 15249 LenP2D= 47784. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 2.02D-03 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 256 256 257 257 257 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -866.898384171735 -866.953869144420 -0.055484972685 -867.198837447329 -0.244968302909 -867.211090140088 -0.012252692759 -867.217675582645 -0.006585442557 -867.217927978486 -0.000252395841 -867.217971684991 -0.000043706505 -867.217963469515 0.000008215477 -867.217963976492 -0.000000506977 -867.217964002351 -0.000000025860 -867.217964120838 -0.000000118486 -867.217964125240 -0.000000004402 -867.217964125568 -0.000000000327 -867.217964125623 -0.000000000055 -867.217964125635 -0.000000000013 -867.217964126 15 8.627192522394e+02 -5.509056491970e+03 2.012117602242e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=640284832. IVT= 234568 IEndB= 234568 NGot= 939524096 MDV= 308756213 LenX= 308756213 LenY= 308685016 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= 35511 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= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 939523296 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=640065542. 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 1.47D-14 1.00D-09 XBig12= 1.64D+02 1.81D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 1.47D-14 1.00D-09 XBig12= 1.21D+01 3.70D-01. 159 vectors produced by pass 2 Test12= 1.47D-14 1.00D-09 XBig12= 2.57D-02 1.56D-02. 159 vectors produced by pass 3 Test12= 1.47D-14 1.00D-09 XBig12= 4.64D-06 1.22D-04. 65 vectors produced by pass 4 Test12= 1.47D-14 1.00D-09 XBig12= 1.90D-10 1.05D-06. 3 vectors produced by pass 5 Test12= 1.47D-14 1.00D-09 XBig12= 1.06D-14 8.13D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 704 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 182.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 217.000 3.359 170.073 -1.329 0.582 160.294 296.341 4.408 284.876 -4.762 1.823 282.674 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5853.200S 2017-05-27T07:43:04.000+02:00 -18.98226 -14.36835 -14.35543 -14.24495 -10.19971 -10.19711 -10.19514 -10.18929 -10.18734 -10.18285 -10.18265 -10.17374 -10.17356 -10.17061 -10.16981 -10.16864 -10.16821 -10.12527 -10.12348 -10.10866 -1.17724 -1.15894 -1.14833 -1.09133 -0.97334 -0.96707 -0.95156 -0.94721 -0.92341 -0.90929 -0.88963 -0.86885 -0.86679 -0.84059 -0.83213 -0.80865 -0.80205 -0.76627 -0.75816 -0.72974 -0.72347 -0.70489 -0.69677 -0.69419 -0.68653 -0.68050 -0.67796 -0.66795 -0.66283 -0.65276 -0.64898 -0.63790 -0.62460 -0.61880 -0.61795 -0.61462 -0.60925 -0.60580 -0.59975 -0.59883 -0.59582 -0.59226 -0.59170 -0.58354 -0.57787 -0.57328 -0.56746 -0.56332 -0.55821 -0.55581 -0.54584 -0.54261 -0.51412 -0.51225 -0.49908 -0.48046 -0.42943 -0.41228 -0.23061 -0.21090 -0.18388 -0.17815 -0.17219 -0.17020 -0.16917 -0.16712 -0.16178 -0.15914 -0.15628 -0.14682 -0.14161 -0.13614 -0.13286 -0.12857 -0.12641 -0.12394 -0.11670 -0.11515 -0.11355 -0.10748 -0.10500 -0.09942 -0.09267 -0.08592 -0.08437 -0.07913 -0.07543 -0.07009 -0.06475 -0.06280 -0.05958 -0.05872 -0.05437 -0.05108 -0.04764 -0.04189 -0.04111 -0.03572 -0.03287 -0.02879 -0.02586 -0.02078 -0.01641 -0.01152 -0.00919 -0.00583 0.00001 0.00373 0.01119 0.01498 0.02642 0.03609 0.04318 0.05471 0.06264 0.06436 0.06470 0.06801 0.07227 0.07609 0.08049 0.08135 0.08655 0.09107 0.09312 0.10423 0.10486 0.10989 0.11187 0.11844 0.12359 0.13774 0.14184 0.14758 0.15819 0.16285 0.17572 0.18766 0.19063 0.19336 0.20314 0.20822 0.21334 0.21804 0.22603 0.23127 0.23469 0.24682 0.25534 0.26198 0.26304 0.28111 0.28619 0.29785 0.33314 0.33761 0.36035 0.36775 0.38006 0.41168 0.43775 0.45223 0.47412 0.49983 0.51963 0.54364 0.58539 0.59981 0.62435 0.63692 0.65951 0.66894 0.67715 0.68370 0.68982 0.69636 0.69900 0.70371 0.70842 0.71089 0.72883 0.75002 0.75945 0.76718 0.78987 0.79906 0.80564 0.81698 0.82049 0.82924 0.83364 0.83916 0.84780 0.86496 0.87038 0.89088 0.90171 0.90342 0.91426 0.92245 0.92406 0.93311 0.93989 0.94073 0.96166 0.97374 0.97501 0.97945 0.99346 0.99797 1.01619 1.02343 1.03379 1.05067 1.06061 1.09981 1.11121 1.14102 1.15010 1.25015 1.25365 1.29852 1.33037 1.36356 1.40885 1.49139 22.19577 22.21911 22.30120 22.30762 22.31353 22.32254 22.33945 22.34658 22.36119 22.37290 22.39498 22.40506 22.40969 22.43892 22.44310 22.46584 31.21528 31.22699 31.30859 41.29958 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 O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.190203 -0.117428 -0.105480 -0.101774 -0.078041 -0.076946 -0.438753 -0.454644 -0.473267 -0.471188 -0.396313 -0.571261 -0.575170 -0.368471 -0.360254 -0.324502 -0.331099 -0.575483 -0.344387 -0.339777 0.285313 0.286806 0.239592 0.245767 0.265949 0.237017 0.257744 0.246360 0.252330 0.257360 0.229012 0.264402 0.289332 0.269314 0.270529 0.274366 0.269180 0.275803 0.231455 0.255613 0.280507 0.274022 0.271379 0.276515 0.278813 0.258482 0.278423 0.272438 0.268939 0.225006 0.291561 0.287591 0.227522 2.00000 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 O N N N C C C C C C C C C C C C C C C C -0.190203 -0.117428 -0.105480 -0.101774 0.207272 0.209860 0.046606 0.048322 0.030837 0.038503 0.097101 0.257914 0.244180 0.118596 0.194274 0.223391 0.206196 0.244317 0.172179 0.175336 2.00000 -1.27837415e+00 -7.01803134e-01 8.24335982e-01 2.17000211e+02 3.35931989e+00 1.70073096e+02 -1.32908471e+00 5.82199236e-01 1.60294423e+02 -10.1582 -0.0006 -0.0005 -0.0001 1.4311 7.3606 21.6103 35.6557 41.3638 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.5349 35.5867 41.3304 79.7747 101.3913 107.4017 135.0562 162.2278 178.0061 181.3758 205.8435 216.7918 238.6937 267.6500 292.1258 297.5902 312.6455 327.9496 339.6805 365.0050 380.1684 390.8915 419.6597 421.6506 426.7378 433.5093 441.1379 464.2406 475.3430 483.9056 504.7638 565.6925 616.4902 634.2971 639.3582 679.9198 740.1274 774.4470 782.0555 787.7819 796.5373 808.0073 816.3075 849.3902 857.8216 872.2582 877.7552 881.4399 935.4351 945.2859 959.0112 971.8648 986.5412 988.5740 995.2298 998.0131 1005.5709 1018.6606 1037.4398 1051.2701 1058.9177 1082.2467 1084.7961 1093.9700 1094.2703 1106.4291 1133.7531 1136.9866 1142.2480 1149.0218 1160.1916 1167.7968 1180.9130 1202.1715 1203.7380 1208.5199 1228.2849 1242.4096 1251.8126 1253.3858 1260.2566 1268.9323 1276.4780 1295.9408 1316.1104 1317.6912 1321.7591 1328.7080 1335.3071 1342.4645 1344.0891 1346.9233 1351.8074 1360.6916 1365.3948 1369.7910 1372.6183 1378.2846 1394.2075 1410.4550 1414.2199 1427.9411 1438.1394 1446.0256 1446.3361 1452.6612 1457.7047 1458.0441 1462.8972 1466.6273 1469.4259 1473.7048 1478.6711 1478.9410 1482.3358 1490.6283 1492.0551 1495.0253 1506.5355 1515.9800 2886.4240 2901.4951 2911.4893 2976.1299 2978.8602 3012.8045 3014.2008 3026.6217 3028.3937 3029.7729 3030.1741 3031.4015 3032.3494 3033.5216 3034.8083 3035.1814 3038.1839 3042.0168 3054.2882 3059.1165 3063.3987 3097.7560 3098.0495 3100.2875 3102.2907 3108.7284 3112.5243 3133.9128 3139.8401 3145.0762 3159.2608 3176.2035 3191.3386 3.3855 3.5908 3.6794 1.6821 1.8613 3.4888 3.5830 2.3547 2.0447 1.2769 2.5211 1.1995 2.0225 2.7081 2.1683 2.4898 2.8655 2.4474 2.6315 3.0517 2.2237 1.9280 2.1414 2.4235 3.0212 2.5467 2.0293 2.7843 3.0749 3.0882 3.1057 2.0805 2.1619 4.1551 3.5626 3.5981 3.0465 1.4661 2.3698 2.0564 1.9343 3.7361 3.0238 1.7146 2.7519 3.3378 2.2127 2.3359 2.2969 2.7879 2.2780 2.2042 1.9373 2.3784 2.7570 2.5122 1.6379 2.0996 1.7184 2.4413 2.6487 2.3076 1.3040 1.9407 3.1483 1.9089 1.3077 2.0695 1.5815 1.4909 1.8640 1.4094 1.8131 1.6106 1.2601 1.6093 1.7337 1.3261 1.2657 1.2383 1.2569 1.3381 1.2097 1.3058 1.2855 1.6110 1.4304 1.3077 1.3527 1.2974 1.2844 1.3059 1.2879 1.2840 1.3947 1.3550 1.2886 1.3128 1.3422 1.2797 1.1699 1.1553 1.0870 1.1507 1.0806 1.0659 1.0690 1.0591 1.0682 1.0765 1.0903 1.0528 1.0645 1.0626 1.0820 1.0653 1.0751 1.0587 1.0788 1.0603 1.0719 1.0713 1.0701 1.0697 1.0693 1.0639 1.0643 1.0612 1.0740 1.0592 1.0740 1.0555 1.0366 1.0776 1.0449 1.0595 1.0616 1.0880 1.0905 1.1008 1.1012 1.0956 1.1017 1.0971 1.1071 1.1076 1.1084 1.1055 1.1047 1.1052 1.1029 1.1014 1.1005 0.0008 0.0027 0.0037 0.0063 0.0113 0.0237 0.0385 0.0365 0.0382 0.0248 0.0629 0.0332 0.0679 0.1143 0.1090 0.1299 0.1650 0.1551 0.1789 0.2395 0.1894 0.1736 0.2222 0.2539 0.3242 0.2820 0.2327 0.3536 0.4094 0.4261 0.4662 0.3923 0.4841 0.9850 0.8580 0.9800 0.9832 0.5181 0.8540 0.7519 0.7231 1.4371 1.1872 0.7288 1.1931 1.4962 1.0044 1.0693 1.1842 1.4677 1.2344 1.2266 1.1109 1.3695 1.6089 1.4743 0.9758 1.2836 1.0897 1.5897 1.7499 1.5924 0.9041 1.3684 2.2211 1.3768 0.9904 1.5763 1.2158 1.1597 1.4783 1.1324 1.4897 1.3714 1.0758 1.3848 1.5411 1.2060 1.1686 1.1461 1.1762 1.2694 1.1613 1.2921 1.3119 1.6481 1.4724 1.3603 1.4210 1.3776 1.3671 1.3959 1.3866 1.4006 1.5319 1.4979 1.4305 1.4693 1.5372 1.5000 1.3785 1.3879 1.3246 1.4177 1.3319 1.3252 1.3383 1.3265 1.3469 1.3643 1.3870 1.3472 1.3713 1.3694 1.4008 1.3946 1.4102 1.3941 1.4426 1.4357 5.2615 5.3138 5.3442 5.5824 5.5907 5.6897 5.6970 5.7275 5.8036 5.7285 5.8104 5.7148 5.6162 5.8427 5.6699 5.7507 5.7737 5.9319 5.9938 6.0694 6.0887 6.1945 6.2303 6.2128 6.2779 6.3069 6.3267 6.3970 6.4167 6.4412 6.4858 6.5463 6.6038 0.9107 1.0167 0.5264 0.8533 1.7423 1.0130 1.7354 5.1265 0.7187 0.5504 0.0807 0.0017 0.1872 5.0455 0.5325 2.2154 1.2305 3.3192 7.7936 1.0616 3.8683 0.1977 1.0695 0.1205 1.1531 3.7589 1.7357 0.4082 0.7236 3.3432 8.1451 1.0886 4.2920 0.0855 0.8092 4.7993 3.9340 7.5030 5.3344 9.3371 1.3975 3.3594 2.1721 4.2276 63.7417 50.5571 16.9948 8.3319 18.6504 19.5919 2.5519 3.2936 7.7868 8.7234 12.7272 12.5286 18.9649 6.8956 11.3890 4.0812 11.6729 41.0093 0.6627 8.4971 21.5477 5.6243 0.2495 14.0982 3.5907 1.5896 25.4287 5.5213 1.5285 0.7813 8.9819 7.8547 0.7126 10.0469 8.8995 19.9131 2.0028 9.2268 2.2479 9.8972 2.7811 1.9346 2.9196 0.8799 2.2892 3.2035 2.7365 1.7330 0.0741 7.7739 0.8609 0.7617 0.4710 3.1402 0.1980 3.4997 4.0401 26.2846 7.3345 32.9887 12.3642 17.7549 10.6876 12.0131 15.0870 5.8727 4.7026 17.7596 70.0176 62.6290 14.3489 70.0457 14.3441 1.2506 11.0396 4.3337 47.8165 55.3783 78.9024 14.9843 43.6630 5.7013 8.1723 0.5385 17.1976 11.6999 4.9059 5.2931 4.7039 23.1503 3.9908 5.2299 6.6793 4.1946 7.4033 12.2487 2.6758 2.2267 33.6972 2.8731 3.7779 2.9038 10.5526 0.0051 2.4622 2.9654 3.2433 6.7410 2.0177 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.01 -0.13 0.01 0.02 -0.02 -0.03 0.00 0.06 0.00 0.01 0.03 -0.01 0.01 0.07 0.00 -0.02 -0.07 0.00 0.02 0.10 -0.02 0.00 -0.03 -0.02 -0.04 0.08 0.08 -0.07 -0.07 0.07 -0.08 0.02 0.12 0.00 -0.06 -0.03 0.07 -0.02 -0.11 0.00 0.06 0.00 0.01 0.03 -0.04 0.02 -0.03 -0.12 0.00 -0.04 0.11 0.00 0.17 0.00 0.02 -0.06 -0.10 0.00 -0.06 0.11 0.03 0.11 -0.03 -0.01 -0.13 -0.03 0.06 0.11 -0.07 0.01 0.16 0.00 -0.02 -0.06 0.01 0.04 -0.04 -0.07 -0.05 0.07 0.08 -0.05 0.14 0.10 -0.10 -0.10 0.10 -0.08 -0.11 0.08 -0.08 0.04 0.13 -0.11 0.01 0.17 -0.04 -0.05 0.03 0.03 -0.02 -0.05 0.01 -0.12 -0.05 0.10 0.01 -0.13 0.08 0.00 -0.12 0.07 -0.09 -0.14 -0.01 0.04 0.04 0.01 0.10 0.00 0.01 0.05 -0.10 0.03 -0.03 -0.05 0.03 0.03 -0.20 0.03 -0.12 -0.14 -0.01 -0.14 0.10 0.00 0.01 0.19 0.00 0.14 0.00 0.03 0.23 -0.09 -0.03 0.22 0.09 0.02 0.02 -0.09 0.03 -0.11 -0.17 -0.01 -0.12 0.19 0.00 0.02 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