Gaussian 09 GINC-KIMIK2077 CBGUSER 000205837 EM64L-G09RevD.01 15-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 294.2414999999998 0 1 AuxInfo=1/0/N:19,14,18,13,23,24,16,10,15,9,8,7,21,22,20,17,6,12,4,11,3,5,2,1/E:(5,6)(13,14)/CRV:1.3,3.3,7.3,9.3,18.3,20.3/rA:55ONCCCCCCCCC3C3CCC3C3CC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s5;s6s7;s3;s4;s5;s6s11;s9;s10s13;s11;s12;s1;s15;s16s18;s2s17;s2;s2;s21;s22s23;s3;s4;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s15;s16;s17;s17;s18;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15474.inp" -scrdir="/scratch/" chk=000205837.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000205837 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 1 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 13 13 13 14 14 15 15 16 16 17 17 17 18 18 19 20 20 21 21 21 22 22 22 23 23 23 24 24 5 17 20 21 22 4 5 9 25 6 10 26 7 11 8 12 27 8 28 29 30 31 13 32 33 14 34 35 12 15 16 14 36 37 38 39 18 40 19 41 20 42 43 19 44 45 46 47 23 48 49 24 50 51 24 52 53 54 55 1.4374 1.4428 1.4965 1.5017 1.5021 1.5601 1.5621 1.5352 1.1147 1.56 1.5372 1.1157 1.5522 1.5195 1.5521 1.5121 1.1086 1.5421 1.1046 1.1023 1.1033 1.1049 1.5328 1.1066 1.109 1.5338 1.1088 1.1051 1.4173 1.3878 1.39 1.5401 1.1063 1.1062 1.106 1.1065 1.4047 1.09 1.4051 1.0862 1.5386 1.101 1.1056 1.3953 1.0877 1.0883 1.1106 1.1098 1.5449 1.1114 1.104 1.5453 1.1046 1.1109 1.5396 1.1015 1.1023 1.1024 1.1016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 5 20 20 21 4 4 4 5 5 9 3 3 3 6 6 10 1 1 1 3 3 7 4 4 4 8 8 12 5 5 5 8 8 28 6 6 6 7 7 30 3 3 3 13 13 32 4 4 4 14 14 34 5 5 12 6 6 11 9 9 9 14 14 36 10 10 10 13 13 38 11 11 18 12 12 19 1 1 1 20 20 42 15 15 19 16 16 18 2 2 2 17 17 46 2 2 2 23 23 48 2 2 2 24 24 50 21 21 21 24 24 52 22 22 22 23 23 54 1 2 2 2 3 3 3 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 17 21 22 22 5 9 25 9 25 25 6 10 26 10 26 26 3 7 11 7 11 11 8 12 27 12 27 27 8 28 29 28 29 29 7 30 31 30 31 31 13 32 33 32 33 33 14 34 35 34 35 35 12 15 15 11 16 16 14 36 37 36 37 37 13 38 39 38 39 39 18 40 40 19 41 41 20 42 43 42 43 43 19 44 44 18 45 45 17 46 47 46 47 47 23 48 49 48 49 49 24 50 51 50 51 51 24 52 53 52 53 53 23 54 55 54 55 55 118.0807 112.1694 112.295 104.963 108.527 112.4363 108.0866 111.0732 108.3728 108.225 109.9562 112.2474 107.6862 110.8865 107.8008 108.0921 112.4854 112.3761 105.8073 109.0355 108.9233 108.0299 108.0091 108.8458 110.2874 107.197 110.337 112.0308 109.2355 109.0634 110.5459 110.7471 110.7806 106.4309 110.1891 109.9842 109.5064 110.5562 110.1956 106.3352 111.4198 109.5811 109.8853 110.535 109.8819 105.3633 111.2239 109.9382 109.9897 109.6795 109.9443 105.9285 112.0063 127.1499 120.8433 113.4839 126.4091 120.1062 112.784 109.6351 109.1225 109.4354 109.8435 105.7803 112.7813 109.2489 109.4889 109.8074 109.4557 105.8208 118.8419 120.0205 121.1376 118.9904 120.8926 120.117 107.48 112.3011 102.9587 112.3575 112.1043 109.2774 120.4755 119.5065 120.018 120.7427 119.3772 119.8802 107.556 114.1922 109.8094 109.7225 109.6835 105.8409 108.2978 106.3284 112.2384 110.6684 112.2345 106.921 108.3105 112.1368 106.4692 112.0513 110.7076 107.0321 105.7815 111.1263 111.0798 111.5236 110.9639 106.4517 105.8756 111.0554 111.0746 110.9812 111.5093 106.4292 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 17 5 5 5 21 21 21 22 22 22 20 20 20 22 22 22 20 20 20 21 21 21 5 5 5 9 9 9 25 25 25 4 4 4 9 9 9 25 25 25 4 4 4 5 5 5 25 25 25 3 3 3 10 10 10 26 26 26 3 3 3 6 6 6 26 26 26 1 1 1 3 3 3 11 11 11 1 1 3 3 7 7 4 4 4 12 12 12 27 27 27 4 4 8 8 27 27 5 5 5 28 28 28 29 29 29 3 3 3 32 32 32 33 33 33 4 4 4 34 34 34 35 35 35 5 5 15 15 5 5 12 12 6 6 11 11 9 9 9 36 36 36 37 37 37 11 11 40 40 12 12 41 41 1 1 1 42 42 42 43 43 43 15 15 44 44 2 2 2 48 48 48 49 49 49 2 2 2 50 50 50 51 51 51 21 21 21 52 52 52 53 53 53 1 1 1 1 1 1 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 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 5 5 5 17 17 17 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 19 19 19 19 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 3 7 11 20 42 43 17 46 47 17 46 47 23 48 49 23 48 49 24 50 51 24 50 51 6 10 26 6 10 26 6 10 26 1 7 11 1 7 11 1 7 11 13 32 33 13 32 33 13 32 33 8 12 27 8 12 27 8 12 27 14 34 35 14 34 35 14 34 35 8 28 29 8 28 29 8 28 29 12 15 12 15 12 15 7 30 31 7 30 31 7 30 31 11 16 11 16 11 16 6 30 31 6 30 31 6 30 31 14 36 37 14 36 37 14 36 37 13 38 39 13 38 39 13 38 39 6 16 6 16 18 40 18 40 19 41 19 41 10 38 39 10 38 39 10 38 39 19 44 19 44 18 45 18 45 2 46 47 2 46 47 2 46 47 16 45 16 45 24 52 53 24 52 53 24 52 53 23 54 55 23 54 55 23 54 55 22 54 55 22 54 55 22 54 55 -62.5349 60.9786 178.6515 -105.7757 18.2942 135.716 -157.6587 80.3249 -38.3536 84.4103 -37.6061 -156.2846 -96.5094 144.5269 27.9472 25.6948 -93.2689 150.1514 96.8226 -27.3405 -144.0848 -25.2999 -149.4631 93.7927 1.8753 125.8156 -115.3286 -121.3987 2.5416 121.3974 119.2078 -116.8519 2.0039 -175.1002 59.5442 -58.1278 -51.01 -176.3656 65.9624 67.7503 -57.6053 -175.2773 -53.7247 -176.3729 68.3059 -175.5628 61.7891 -53.5321 65.588 -57.0601 -172.3814 -61.2786 54.791 178.0715 173.9935 -69.9369 53.3437 55.8538 171.9234 -64.796 50.9973 -70.6825 173.047 174.4179 52.738 -63.5324 -67.6195 170.7007 54.4302 172.8808 51.7135 -64.9735 -61.7 177.1327 60.4456 56.5344 -64.6328 178.6801 179.9811 0.2319 58.8333 -120.9159 -59.4729 120.7779 59.6774 -62.4499 -178.9579 -57.4631 -179.5904 63.9015 -179.7037 58.169 -58.339 -58.3218 122.0182 58.2684 -121.3916 179.4464 -0.2135 1.1432 122.9319 -119.8099 121.2817 -116.9296 0.3286 -120.8611 0.9276 118.1857 50.8097 -71.4015 173.1752 172.9085 50.6972 -64.7261 -71.2229 166.5658 51.1425 -54.3957 -176.8039 67.7347 67.4347 -54.9735 -170.435 -176.4718 61.12 -54.3414 0.6382 -179.6781 -179.5946 0.089 179.71 -0.2589 -0.0192 -179.9881 179.562 -0.4052 -0.0775 179.9553 3.0374 125.1317 -119.1116 125.3609 -112.5447 3.2119 -118.9224 3.1719 118.9286 -0.0603 179.9702 179.9083 -0.0612 -0.0015 -179.9856 179.9659 -0.0182 -173.0394 -48.2876 67.5751 62.9249 -172.3233 -56.4606 -60.6031 64.1488 -179.9885 0.0715 -179.9445 -179.9591 0.0249 -16.3104 -137.504 104.1804 99.8719 -21.3217 -139.6374 -140.7693 98.0371 -20.2786 15.3152 -105.2407 136.5209 139.5294 18.9735 -99.2649 -101.0659 138.3783 20.1398 0.588 121.1921 -120.3365 121.524 -117.8718 0.5996 -119.9783 0.6258 119.0972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 330 330 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 55 55 55 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= 21321 NPrTT= 106627 LenC2= 18529 LenP2D= 57567. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 4.43D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 330 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00028 0.00173 0.00288 0.00358 0.00403 0.00504 0.00573 0.00718 0.01083 0.01231 0.01452 0.01623 0.01730 0.01880 0.01993 0.02062 0.02090 0.02090 0.02094 0.02126 0.02145 0.02151 0.02166 0.02228 0.02786 0.03109 0.03550 0.03613 0.03676 0.03897 0.03975 0.04163 0.04419 0.04481 0.04631 0.04734 0.04786 0.04814 0.04843 0.04866 0.04985 0.05026 0.05185 0.05215 0.05312 0.05405 0.05443 0.05521 0.05754 0.05852 0.05967 0.06036 0.06083 0.06188 0.06289 0.06735 0.06973 0.07526 0.07759 0.07820 0.08058 0.08095 0.08129 0.08217 0.08273 0.08301 0.08383 0.08532 0.08759 0.08791 0.08938 0.09032 0.09093 0.09576 0.09662 0.10910 0.11444 0.11624 0.11968 0.12146 0.12230 0.12687 0.14228 0.14377 0.15263 0.15932 0.15987 0.16000 0.16003 0.18192 0.18340 0.20133 0.20297 0.20895 0.21990 0.22051 0.22409 0.22642 0.22797 0.23568 0.24415 0.25119 0.25723 0.25992 0.26042 0.26239 0.26441 0.27369 0.27591 0.27669 0.27855 0.28564 0.28676 0.28950 0.29050 0.29584 0.30359 0.30915 0.31220 0.32000 0.32134 0.32360 0.32473 0.32658 0.32678 0.32713 0.32748 0.32793 0.32849 0.32976 0.32982 0.33003 0.33017 0.33034 0.33110 0.33128 0.33154 0.33185 0.33221 0.33318 0.33351 0.33430 0.33451 0.33493 0.33535 0.33604 0.33988 0.34854 0.35032 0.35098 0.35230 0.37524 0.39158 0.41736 0.43194 0.44194 0.45509 0.46540 0.47147 RFO step: Lambda=-1.91646931D-08. 1 2 3 0.00273337 0.00000925 0.00000000 0.00000871 0.00000545 0.00000545 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 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 2.78460 2.78214 2.81266 2.81595 2.82514 2.99297 2.97466 2.92124 2.09818 2.95941 2.92297 2.09828 2.95672 2.87327 2.95122 2.86619 2.09105 2.95863 2.08753 2.09121 2.09142 2.08777 2.92599 2.08994 2.09078 2.92365 2.09182 2.09505 2.68703 2.66079 2.66500 2.96152 2.09414 2.09126 2.09104 2.09454 2.67659 2.06594 2.67678 2.07278 2.91428 2.08951 2.09227 2.67521 2.07155 2.07159 2.10701 2.08790 2.95091 2.09408 2.08455 2.97984 2.08567 2.09050 2.95314 2.08673 2.08873 2.08608 2.08726 2.05105 2.00334 1.98345 1.80634 1.90409 1.95525 1.88632 1.96393 1.87245 1.87824 1.91049 1.95209 1.88945 1.96826 1.86570 1.87387 1.96651 1.96313 1.87287 1.89177 1.89151 1.87462 1.87903 1.90807 1.92020 1.87831 1.92838 1.94809 1.91845 1.88845 1.90829 1.93738 1.92937 1.88094 1.91209 1.90578 1.91267 1.93253 1.92710 1.87320 1.94370 1.91218 1.91166 1.92207 1.91961 1.85241 1.93936 1.91645 1.90776 1.92120 1.91792 1.85943 1.97453 2.20150 2.10714 1.97905 2.21228 2.09172 1.96225 1.90248 1.90247 1.91483 1.92451 1.85401 1.95532 1.91330 1.89451 1.92645 1.91690 1.85437 2.08083 2.08053 2.12183 2.08875 2.09452 2.09992 1.92744 1.96393 1.86228 1.90994 1.91830 1.88066 2.10060 2.09229 2.09029 2.09734 2.09369 2.09215 1.91775 1.98181 1.89797 1.89374 1.90185 1.86889 1.84851 1.89318 1.93503 1.91432 1.98811 1.88296 1.87033 1.92575 1.90129 1.96673 1.91912 1.88008 1.80617 1.96139 1.92039 1.96488 1.93044 1.88068 1.82624 1.94900 1.92879 1.94221 1.94528 1.87359 -1.13036 1.01430 3.07220 -1.92567 0.21420 2.27325 -2.68588 1.47295 -0.60562 1.52273 -0.60162 -2.68019 -1.46959 2.75976 0.69527 0.70174 -1.35210 2.86660 1.61503 -0.53209 -2.59257 -0.56917 -2.71629 1.50641 0.04465 2.23907 -1.98306 -2.14168 0.05274 2.11379 2.07521 -2.01355 0.04750 -3.07529 1.02382 -1.00553 -0.89401 -3.07809 1.17575 1.16851 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0.00088 -0.00010 -0.00004 -0.00007 -0.00001 0.00005 0.00003 0.00002 0.00000 0.00005 0.00006 -0.00001 -0.00001 -0.00122 -0.00135 -0.00135 -0.00139 -0.00152 -0.00152 -0.00137 -0.00150 -0.00150 0.00000 -0.00001 0.00001 0.00000 0.00003 0.00001 0.00003 0.00001 -0.00092 -0.00069 -0.00061 -0.00095 -0.00072 -0.00064 -0.00089 -0.00067 -0.00059 -0.00002 0.00000 -0.00001 0.00001 0.00034 0.00032 0.00030 0.00025 0.00023 0.00021 0.00027 0.00025 0.00023 0.00081 0.00082 0.00082 0.00099 0.00100 0.00100 0.00107 0.00107 0.00108 -0.00070 -0.00065 -0.00068 -0.00065 -0.00060 -0.00063 -0.00067 -0.00063 -0.00066 0.00010 -0.00011 0.00013 -0.00003 -0.00011 0.00003 -0.00011 0.00002 0.00001 0.00004 -0.00002 -0.00001 -0.00007 0.00001 -0.00004 0.00003 0.00000 0.00004 0.00000 -0.00001 0.00001 0.00000 -0.00008 0.00000 0.00000 0.00003 -0.00001 0.00001 0.00002 -0.00001 0.00001 0.00004 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00053 -0.00003 -0.00002 -0.00017 -0.00004 0.00001 0.00023 0.00000 -0.00003 0.00001 -0.00001 -0.00002 -0.00046 -0.00036 -0.00073 0.00005 -0.00003 0.00003 0.00008 -0.00005 -0.00010 -0.00006 0.00003 0.00006 -0.00017 0.00002 0.00012 -0.00009 0.00004 -0.00001 0.00008 0.00006 -0.00008 0.00003 -0.00005 0.00000 0.00003 0.00001 -0.00002 -0.00002 0.00000 0.00011 -0.00002 -0.00005 -0.00002 0.00000 -0.00003 0.00005 0.00000 -0.00001 -0.00002 -0.00029 0.00000 0.00012 0.00005 0.00010 0.00004 0.00032 -0.00016 0.00000 -0.00005 -0.00006 -0.00007 -0.00004 0.00001 0.00003 0.00001 0.00001 -0.00002 -0.00003 -0.00020 0.00019 0.00001 0.00006 -0.00003 0.00011 -0.00027 0.00018 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00003 -0.00003 0.00002 0.00009 0.00003 -0.00009 -0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00009 0.00008 -0.00024 0.00007 0.00002 -0.00004 0.00045 -0.00026 0.00003 -0.00010 -0.00014 0.00001 -0.00028 0.00033 -0.00047 0.00022 0.00001 0.00016 0.00041 -0.00043 0.00030 -0.00002 -0.00005 -0.00020 -0.00020 -0.00041 0.00025 -0.00022 0.00062 -0.00003 -0.00027 -0.00020 -0.00028 -0.00015 -0.00007 -0.00018 -0.00177 -0.00199 -0.00182 -0.00017 -0.00040 -0.00023 0.00145 0.00146 0.00159 0.00020 0.00020 0.00033 -0.00580 -0.00609 -0.00619 -0.00450 -0.00479 -0.00490 -0.00035 -0.00059 -0.00038 -0.00048 -0.00072 -0.00051 -0.00036 -0.00060 -0.00039 0.00023 0.00018 0.00020 0.00030 0.00025 0.00027 0.00020 0.00015 0.00016 0.00004 0.00016 0.00005 -0.00008 0.00005 -0.00007 0.00000 0.00012 0.00001 0.00022 0.00025 0.00019 0.00035 0.00037 0.00031 0.00028 0.00030 0.00025 0.00012 0.00007 0.00025 -0.00007 -0.00011 0.00006 -0.00006 -0.00010 0.00007 0.00033 0.00036 0.00032 0.00030 0.00033 0.00029 0.00037 0.00040 0.00036 0.00000 -0.00013 0.00008 -0.00005 0.00000 -0.00013 0.00027 0.00028 0.00029 0.00029 0.00031 0.00032 0.00029 0.00031 0.00032 0.00005 0.00001 0.00007 0.00003 0.00009 0.00005 -0.00045 -0.00048 -0.00051 -0.00047 -0.00051 -0.00053 -0.00054 -0.00057 -0.00060 0.00166 0.00182 0.00185 0.00151 0.00166 0.00170 0.00165 0.00180 0.00184 0.00159 0.00172 0.00177 0.00158 0.00170 0.00176 0.00143 0.00155 0.00161 -0.00017 -0.00013 -0.00005 -0.00001 0.00016 0.00015 0.00002 0.00001 0.00003 0.00003 -0.00001 -0.00002 -0.00235 -0.00262 -0.00264 -0.00262 -0.00290 -0.00291 -0.00262 -0.00289 -0.00291 -0.00001 -0.00001 0.00000 0.00000 0.00003 0.00002 0.00003 0.00002 -0.00024 -0.00002 -0.00002 -0.00024 -0.00003 -0.00002 -0.00021 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00398 0.00397 0.00429 0.00387 0.00386 0.00418 0.00372 0.00371 0.00403 0.00696 0.00756 0.00770 0.00732 0.00792 0.00806 0.00767 0.00828 0.00842 -0.00647 -0.00720 -0.00697 -0.00674 -0.00746 -0.00723 -0.00703 -0.00776 -0.00753 2.78470 2.78203 2.81279 2.81592 2.82503 2.99300 2.97455 2.92126 2.09820 2.95944 2.92295 2.09827 2.95665 2.87328 2.95118 2.86622 2.09105 2.95867 2.08754 2.09120 2.09143 2.08777 2.92591 2.08993 2.09078 2.92368 2.09182 2.09505 2.68704 2.66078 2.66500 2.96156 2.09416 2.09125 2.09105 2.09452 2.67660 2.06595 2.67679 2.07278 2.91425 2.08952 2.09227 2.67521 2.07155 2.07159 2.10703 2.08788 2.95144 2.09405 2.08454 2.97967 2.08563 2.09051 2.95337 2.08673 2.08870 2.08609 2.08726 2.05103 2.00288 1.98310 1.80561 1.90415 1.95523 1.88635 1.96402 1.87239 1.87814 1.91043 1.95212 1.88951 1.96809 1.86572 1.87399 1.96643 1.96317 1.87286 1.89185 1.89156 1.87454 1.87906 1.90802 1.92020 1.87834 1.92839 1.94807 1.91844 1.88845 1.90839 1.93737 1.92932 1.88092 1.91209 1.90575 1.91272 1.93253 1.92710 1.87318 1.94341 1.91218 1.91178 1.92212 1.91970 1.85246 1.93968 1.91630 1.90776 1.92115 1.91786 1.85936 1.97450 2.20151 2.10717 1.97906 2.21229 2.09170 1.96222 1.90228 1.90266 1.91484 1.92456 1.85399 1.95543 1.91303 1.89468 1.92645 1.91689 1.85436 2.08081 2.08054 2.12184 2.08874 2.09453 2.09992 1.92741 1.96390 1.86230 1.91003 1.91833 1.88057 2.10059 2.09231 2.09028 2.09736 2.09370 2.09213 1.91784 1.98190 1.89773 1.89381 1.90188 1.86884 1.84896 1.89292 1.93506 1.91423 1.98797 1.88297 1.87005 1.92608 1.90082 1.96695 1.91914 1.88024 1.80659 1.96096 1.92069 1.96486 1.93039 1.88049 1.82604 1.94859 1.92903 1.94199 1.94589 1.87356 -1.13063 1.01410 3.07192 -1.92582 0.21413 2.27306 -2.68765 1.47096 -0.60745 1.52256 -0.60202 -2.68043 -1.46813 2.76122 0.69686 0.70194 -1.35190 2.86693 1.60924 -0.53817 -2.59876 -0.57367 -2.72108 1.50151 0.04430 2.23849 -1.98344 -2.14216 0.05202 2.11328 2.07485 -2.01415 0.04710 -3.07505 1.02400 -1.00533 -0.89371 -3.07784 1.17602 1.16870 -1.01543 -3.04476 -0.95709 -3.08767 1.17016 -3.11020 1.04240 -0.98295 1.11395 -1.01663 -3.04198 -1.09273 0.94293 3.08799 3.00547 -1.24206 0.90301 0.95006 2.98571 -1.15240 0.90850 -1.22118 3.02829 3.07064 0.94096 -1.09276 -1.16200 2.99151 0.95779 3.03414 0.91598 -1.12818 -1.06299 3.10204 1.05788 0.97732 -1.14084 3.09818 3.14070 -0.00562 1.01261 -2.13370 -1.02788 2.10898 1.06314 -1.05601 -3.10320 -0.99182 -3.11097 1.12502 -3.12276 1.04128 -1.00591 -1.01876 2.14034 1.01735 -2.10673 3.13604 0.01195 0.01102 2.11396 -2.09713 2.09962 -2.08063 -0.00853 -2.09729 0.00565 2.07775 0.89238 -1.23461 3.03199 3.01719 0.89021 -1.12638 -1.23027 2.92593 0.90934 -0.97912 -3.12390 1.14079 1.14773 -0.99705 -3.01554 -3.09299 1.04541 -0.97308 0.01326 3.13868 -3.12389 0.00153 -3.13777 0.00510 -0.00123 -3.14155 3.12269 -0.01793 -0.00038 -3.14099 0.06951 2.20668 -2.03758 2.18934 -1.95668 0.08225 -2.05771 0.07946 2.11838 -0.00020 3.14156 3.14008 -0.00134 -0.00104 3.14132 3.13957 -0.00125 -3.02644 -0.85011 1.17909 1.08559 -3.02126 -0.99207 -0.97637 1.19997 -3.05402 0.00134 -3.14102 -3.14042 0.00040 -0.55166 -2.67606 1.51175 1.48789 -0.63652 -2.73189 -2.68320 1.47558 -0.61979 0.22896 -1.87338 2.32565 2.35087 0.24853 -1.83562 -1.83436 2.34649 0.26234 0.18889 2.29562 -1.89650 2.31068 -1.86577 0.22529 -1.86776 0.23897 2.33004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.027263 0.002734 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -1.068188e-07 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 1 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 13 13 13 14 14 15 15 16 16 17 17 17 18 18 19 20 20 21 21 21 22 22 22 23 23 23 24 24 5 17 20 21 22 4 5 9 25 6 10 26 7 11 8 12 27 8 28 29 30 31 13 32 33 14 34 35 12 15 16 14 36 37 38 39 18 40 19 41 20 42 43 19 44 45 46 47 23 48 49 24 50 51 24 52 53 54 55 1.4735 1.4722 1.4884 1.4901 1.495 1.5838 1.5741 1.5459 1.1103 1.5661 1.5468 1.1104 1.5646 1.5205 1.5617 1.5167 1.1065 1.5656 1.1047 1.1066 1.1067 1.1048 1.5484 1.1059 1.1064 1.5471 1.1069 1.1087 1.4219 1.408 1.4103 1.5672 1.1082 1.1066 1.1065 1.1084 1.4164 1.0933 1.4165 1.0969 1.5422 1.1057 1.1072 1.4157 1.0962 1.0962 1.115 1.1049 1.5616 1.1081 1.1031 1.5769 1.1037 1.1062 1.5627 1.1042 1.1053 1.1039 1.1045 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 5 20 20 21 4 4 4 5 5 9 3 3 3 6 6 10 1 1 1 3 3 7 4 4 4 8 8 12 5 5 5 8 8 28 6 6 6 7 7 30 3 3 3 13 13 32 4 4 4 14 14 34 5 5 12 6 6 11 9 9 9 14 14 36 10 10 10 13 13 38 11 11 18 12 12 19 1 1 1 20 20 42 15 15 19 16 16 18 2 2 2 17 17 46 2 2 2 23 23 48 2 2 2 24 24 50 21 21 21 24 24 52 22 22 22 23 23 54 1 2 2 2 3 3 3 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 17 21 22 22 5 9 25 9 25 25 6 10 26 10 26 26 3 7 11 7 11 11 8 12 27 12 27 27 8 28 29 28 29 29 7 30 31 30 31 31 13 32 33 32 33 33 14 34 35 34 35 35 12 15 15 11 16 16 14 36 37 36 37 37 13 38 39 38 39 39 18 40 40 19 41 41 20 42 43 42 43 43 19 44 44 18 45 45 17 46 47 46 47 47 23 48 49 48 49 49 24 50 51 50 51 51 24 52 53 52 53 53 23 54 55 54 55 55 117.5166 114.783 113.6434 103.4959 109.0966 112.0277 108.0779 112.5251 107.2832 107.6151 109.463 111.8463 108.2574 112.773 106.8967 107.3648 112.673 112.479 107.3077 108.3902 108.3754 107.4078 107.6603 109.3242 110.0192 107.6195 110.4878 111.6172 109.9193 108.2004 109.3368 111.0039 110.5449 107.7697 109.5544 109.193 109.5877 110.7256 110.4148 107.3266 111.3659 109.5597 109.5301 110.1265 109.9853 106.1356 111.1171 109.8047 109.3069 110.0766 109.8887 106.5374 113.1325 126.1367 120.7303 113.3912 126.7546 119.8467 112.4286 109.0043 109.0033 109.7118 110.2661 106.2272 112.0319 109.624 108.5472 110.3774 109.8303 106.2476 119.2225 119.2055 121.5719 119.6765 120.007 120.3165 110.4341 112.5248 106.7008 109.4313 109.9103 107.7541 120.3553 119.8797 119.765 120.1686 119.9598 119.8716 109.8789 113.5496 108.7455 108.5033 108.9682 107.0793 105.9118 108.4711 110.8691 109.6826 113.9105 107.8855 107.1619 110.3375 108.9357 112.6853 109.9577 107.7209 103.486 112.3791 110.0301 112.5793 110.6059 107.7552 104.6357 111.6693 110.5113 111.2802 111.4561 107.349 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 17 5 5 5 21 21 21 22 22 22 20 20 20 22 22 22 20 20 20 21 21 21 5 5 5 9 9 9 25 25 25 4 4 4 9 9 9 25 25 25 4 4 4 5 5 5 25 25 25 3 3 3 10 10 10 26 26 26 3 3 3 6 6 6 26 26 26 1 1 1 3 3 3 11 11 11 1 1 3 3 7 7 4 4 4 12 12 12 27 27 27 4 4 8 8 27 27 5 5 5 28 28 28 29 29 29 3 3 3 32 32 32 33 33 33 4 4 4 34 34 34 35 35 35 5 5 15 15 5 5 12 12 6 6 11 11 9 9 9 36 36 36 37 37 37 11 11 40 40 12 12 41 41 1 1 1 42 42 42 43 43 43 15 15 44 44 2 2 2 48 48 48 49 49 49 2 2 2 50 50 50 51 51 51 21 21 21 52 52 52 53 53 1 1 1 1 1 1 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 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 5 5 5 17 17 17 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 19 19 19 19 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 3 7 11 20 42 43 17 46 47 17 46 47 23 48 49 23 48 49 24 50 51 24 50 51 6 10 26 6 10 26 6 10 26 1 7 11 1 7 11 1 7 11 13 32 33 13 32 33 13 32 33 8 12 27 8 12 27 8 12 27 14 34 35 14 34 35 14 34 35 8 28 29 8 28 29 8 28 29 12 15 12 15 12 15 7 30 31 7 30 31 7 30 31 11 16 11 16 11 16 6 30 31 6 30 31 6 30 31 14 36 37 14 36 37 14 36 37 13 38 39 13 38 39 13 38 39 6 16 6 16 18 40 18 40 19 41 19 41 10 38 39 10 38 39 10 38 39 19 44 19 44 18 45 18 45 2 46 47 2 46 47 2 46 47 16 45 16 45 24 52 53 24 52 53 24 52 53 23 54 55 23 54 55 23 54 55 22 54 55 22 54 55 22 54 -64.7649 58.1153 176.0242 -110.3327 12.2728 130.2475 -153.8898 84.3936 -34.6997 87.2461 -34.4705 -153.5639 -84.2011 158.1225 39.8362 40.2068 -77.4696 164.2441 92.5346 -30.4862 -148.5433 -32.6112 -155.6321 86.3109 2.5583 128.2894 -113.6212 -122.7092 3.0219 121.1113 118.9008 -115.3681 2.7213 -176.2009 58.6604 -57.6126 -51.2231 -176.3617 67.3653 66.9506 -58.1881 -174.4611 -54.8393 -176.9197 67.0428 -178.1971 59.7225 -56.315 63.8248 -58.2555 -174.2931 -62.6217 54.0114 176.918 172.181 -71.1859 51.7207 54.4182 171.0514 -66.042 52.0465 -69.9726 173.4939 175.9386 53.9196 -62.614 -66.5743 171.4066 54.8731 173.8249 52.4615 -64.658 -60.9221 177.7145 60.595 55.9751 -65.3883 177.4922 179.9487 -0.3146 58.0137 -122.2496 -58.8932 120.8434 60.8979 -60.5214 -177.8173 -56.8439 -178.2633 64.4409 -178.9376 59.6431 -57.6528 -58.3735 122.632 58.2855 -120.709 179.6764 0.6819 0.6571 121.1484 -120.1274 120.3264 -119.1822 -0.458 -120.135 0.3564 119.0806 51.0342 -70.8418 173.6142 172.7862 50.9102 -64.6339 -70.5836 167.5404 51.9963 -56.1909 -179.0848 65.2608 65.6699 -57.224 -172.8784 -177.2973 59.8088 -55.8456 0.7697 179.8409 -178.9829 0.0883 -179.7901 0.2837 -0.0718 -179.9981 178.9151 -1.0288 -0.0209 -179.9649 4.1172 126.5835 -116.5937 125.5903 -111.9433 4.8794 -117.7479 4.7184 121.5412 -0.0112 179.999 179.9132 -0.0766 -0.0613 179.9833 179.8824 -0.0729 -173.3886 -48.7064 67.5579 62.2137 -173.1041 -56.8398 -55.9296 68.7526 -174.9831 0.0779 -179.9667 -179.9322 0.0232 -31.8355 -153.5545 86.3708 85.0281 -36.6909 -156.7656 -153.9487 84.3323 -35.7424 12.7196 -107.7702 132.8084 134.2758 13.7861 -105.6353 -105.5404 133.9698 14.5484 11.1936 131.942 -108.2618 132.7782 -106.4733 13.3229 -106.6119 14.1366 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX 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294.2414999999998 AuxInfo=1/0/N:19,14,18,13,23,24,16,10,15,9,8,7,21,22,20,17,6,12,4,11,3,5,2,1/E:(5,6)(13,14)/CRV:1.3,3.3,7.3,9.3,18.3,20.3/rA:55ONCCCCCCCCC3C3CCC3C3CC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s5;s6s7;s3;s4;s5;s6s11;s9;s10s13;s11;s12;s1;s15;s16s18;s2s17;s2;s2;s21;s22s23;s3;s4;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s15;s16;s17;s17;s18;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4087350 0.1319122 0.1191694 -9.90962 -9.90802 -9.89699 -9.89312 -9.89283 -9.89098 -9.88990 -9.88962 -9.88857 -9.88855 -9.88839 -9.88826 -9.88808 -9.88608 -9.88476 -9.87784 -9.87714 -9.87702 -9.87299 -0.93606 -0.83547 -0.79763 -0.75493 -0.72555 -0.70983 -0.69279 -0.66506 -0.66098 -0.65648 -0.65106 -0.64576 -0.62519 -0.57198 -0.55983 -0.54217 -0.54083 -0.53168 -0.51663 -0.51051 -0.50251 -0.47227 -0.46176 -0.44964 -0.44010 -0.43689 -0.42522 -0.41652 -0.41338 -0.41211 -0.39580 -0.38951 -0.38450 -0.37684 -0.37228 -0.36675 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0.45944 0.46574 0.46889 0.47696 0.48168 0.48973 0.49087 0.49810 0.51353 0.51446 0.51925 0.52684 0.53321 0.53668 0.54561 0.55643 0.57586 0.58181 0.58397 0.59570 0.60878 0.62412 0.63170 0.64295 0.64769 0.66085 0.67167 0.68160 0.69093 0.69640 0.70988 0.73027 0.75456 0.76036 0.79385 0.80056 0.81943 0.83181 0.85375 0.87196 0.89062 0.89832 0.92534 0.92936 0.93298 0.94251 0.95513 0.95741 0.96582 0.97095 0.98156 0.98772 0.99741 1.00179 1.00734 1.01123 1.03606 1.04569 1.05789 1.06504 1.07680 1.08114 1.08878 1.09432 1.09755 1.11485 1.12375 1.14718 1.15178 1.15622 1.16290 1.17434 1.18636 1.19127 1.20846 1.22645 1.23608 1.25349 1.25771 1.26317 1.27768 1.28286 1.29968 1.32837 1.34103 1.35112 1.37572 1.39819 1.41117 1.45519 1.49345 1.52435 1.56824 1.59984 1.68660 1.73510 1.92250 22.35516 22.46967 22.49050 22.54462 22.56402 22.59483 22.61021 22.61662 22.62658 22.63240 22.64675 22.66259 22.67689 22.68881 22.69424 22.69833 22.73174 22.73784 22.75220 22.76548 22.80120 22.85514 31.54434 41.65856 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 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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 55 H 1S 2S 1 1.0912 0.1221 1.0609 1.5268 -133.6691 -146.0672 -141.8683 3.7409 -3.4921 -0.4962 6.8657 -5.5323 -1.3334 3.7409 -3.4921 -0.4962 -24.1766 53.3602 19.8898 -19.2827 45.2425 2.3907 -22.1660 26.9479 4.0935 11.4250 -8786.5057 -2682.3599 -1376.6090 -572.2533 -122.3295 -556.6233 94.5162 -81.3126 61.1019 -1990.8751 -1760.8199 -637.0067 35.8949 -3.4743 -203.7665 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.2414999999998 AuxInfo=1/0/N:19,14,18,13,23,24,16,10,15,9,8,7,21,22,20,17,6,12,4,11,3,5,2,1/E:(5,6)(13,14)/CRV:1.3,3.3,7.3,9.3,18.3,20.3/rA:55ONCCCCCCCCC3C3CCC3C3CC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s5;s6s7;s3;s4;s5;s6s11;s9;s10s13;s11;s12;s1;s15;s16s18;s2s17;s2;s2;s21;s22s23;s3;s4;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s15;s16;s17;s17;s18;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3965880 0.1289546 0.1156082 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= 286 287 287 288 288 MxSgAt= 55 MxSgA2= 55. 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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= 21321 NPrTT= 106627 LenC2= 18457 LenP2D= 57127. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 4.75D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 286 287 288 289 289 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -985.085990497998 -985.220936537560 -0.134946039562 -985.523030946546 -0.302094408986 -985.521220129531 0.001810817016 -985.531665708423 -0.010445578892 -985.532878219055 -0.001212510632 -985.532919675179 -0.000041456124 -985.533631365980 -0.000711690800 -985.533642343399 -0.000010977419 -985.533640597218 0.000001746180 -985.533643118345 -0.000002521127 -985.533643168495 -0.000000050150 -985.533643171185 -0.000000002691 -985.533643171485 -0.000000000300 -985.533643171519 -0.000000000034 -985.533643171463 0.000000000056 -985.533643171 16 9.810331428614e+02 -6.639549914335e+03 2.498806014400e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295896 IEndB= 295896 NGot= 402653184 MDV= 402465435 LenX= 402465435 LenY= 402373790 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. 4.29325948e-01 4.80306919e-02 4.17394439e-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 55 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005531097 0.004800089 -0.014200027 -0.007056209 0.020090848 -0.001699178 0.003538522 0.000744689 -0.000610375 -0.006394174 -0.001802326 0.009250947 -0.001865925 0.004940183 -0.001501568 -0.000141611 0.000687221 0.003494117 0.003715570 0.004425031 0.000124438 -0.005224156 0.004969863 0.009853256 0.002359392 0.001628286 -0.006485190 -0.003126275 -0.000121228 -0.002409963 -0.001321207 -0.008900614 0.017721686 0.004861162 -0.005824788 0.007340001 0.006611962 -0.006851964 -0.007407604 -0.009605223 -0.007712824 0.003687657 0.008553910 0.002301045 -0.008646064 -0.006086244 0.002874007 -0.001093209 0.001963828 0.007636467 -0.007282529 0.004501618 0.003165673 -0.008504653 -0.012033418 0.004344700 -0.000599706 0.005348250 -0.011624570 0.004969525 0.004203828 -0.014697352 0.008333599 0.001545611 -0.015728367 0.005146269 0.004639577 0.009502140 0.004285847 0.004498879 0.003190313 -0.009365322 -0.001533046 0.001863998 -0.002309192 -0.002859788 0.001965834 -0.002047080 0.001001031 -0.000245436 -0.001505854 -0.000402522 0.000175399 -0.002103149 0.001537724 -0.003591477 0.000062779 -0.001032125 -0.002352197 0.001810117 -0.000954849 0.000298028 -0.000033632 -0.000237224 -0.000743947 0.000264359 0.000447533 -0.000314044 0.001871655 0.001165952 0.000032606 0.000817595 -0.001048901 0.000132652 0.002038891 0.001985744 0.000122761 0.000062349 0.000966161 -0.000097902 -0.000864544 -0.001147935 -0.000582798 0.000620122 -0.000832982 0.000494329 0.002043468 0.002203646 -0.000671201 -0.000361457 -0.005588968 -0.000431147 0.004100020 0.004174884 -0.000775588 0.003030570 0.008422502 -0.002452256 0.004043324 -0.000329854 0.002804643 -0.005094647 -0.004348320 0.002733806 -0.002532282 0.000060268 -0.000292122 -0.004155014 0.001942716 -0.004738192 -0.001812546 0.001900185 0.003772697 -0.000162773 -0.002616932 -0.002413496 -0.001151497 -0.002537234 -0.000380488 0.002572307 0.000992020 0.002288220 -0.002739971 0.001686653 0.000104701 0.001339981 -0.001364132 0.001322938 -0.000520677 -0.001084532 0.001146854 -0.000782716 0.001475758 -0.001213695 -0.000902461 0.020090848 0.004929658 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -985.545023686529 -985.545034355243 -0.000010668714 -985.545034141361 0.000000213882 -985.545034449563 -0.000000308202 -985.545034451686 -0.000000002124 -985.545034453000 -0.000000001314 -985.545034453131 -0.000000000131 -985.545034453190 -0.000000000060 -985.545034453 8 9.802672400909e+02 -6.592306495504e+03 2.475613544577e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295896 IEndB= 295896 NGot= 402653184 MDV= 402465435 LenX= 402465435 LenY= 402373790 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.750381 -13.983597 -9.951379 -9.930871 -9.913215 -9.912443 -9.911867 -9.899917 -9.897095 -9.895962 -9.894332 -9.894178 -9.893662 -9.893611 -9.892918 -9.892899 -9.890684 -9.890551 -9.890113 -9.888384 -9.881914 -9.880715 -9.880015 -9.874769 -0.920514 -0.840323 -0.792194 -0.748485 -0.720301 -0.706160 -0.689161 -0.661407 -0.657820 -0.651745 -0.647996 -0.644490 -0.626275 -0.570663 -0.558808 -0.540673 -0.539616 -0.530789 -0.516335 -0.511050 -0.501245 -0.473865 -0.457411 -0.449911 -0.437428 -0.435732 -0.423228 -0.414800 -0.413687 -0.409879 -0.393018 -0.390985 -0.382693 -0.376131 -0.372403 -0.366435 -0.362524 -0.355366 -0.345541 -0.342278 -0.330920 -0.329907 -0.320948 -0.318564 -0.315498 -0.313028 -0.307491 -0.306234 -0.301646 -0.299388 -0.295502 -0.295331 -0.293947 -0.292090 -0.276668 -0.274456 -0.267766 -0.260987 -0.246834 -0.241597 -0.231956 -0.209810 -0.204130 -0.192878 -0.160532 -0.023733 -0.022337 0.055349 0.070511 0.073503 0.081623 0.092837 0.099165 0.101845 0.106129 0.107262 0.109503 0.113572 0.115665 0.118210 0.121699 0.123010 0.125028 0.130625 0.136371 0.137568 0.140536 0.143152 0.148166 0.154949 0.157151 0.158418 0.161730 0.164167 0.166795 0.170197 0.176573 0.181838 0.183896 0.188763 0.191562 0.194935 0.200421 0.206208 0.207254 0.209376 0.218869 0.222831 0.226918 0.230093 0.233784 0.237272 0.242805 0.246211 0.252418 0.260900 0.264438 0.264919 0.269183 0.272746 0.276082 0.278528 0.282836 0.286213 0.290888 0.293568 0.296765 0.300525 0.303767 0.306582 0.313000 0.323011 0.325529 0.326928 0.331162 0.336717 0.348917 0.354416 0.358259 0.364868 0.367685 0.373579 0.376319 0.381042 0.385662 0.390512 0.395960 0.401769 0.409597 0.411532 0.418517 0.422799 0.424513 0.428839 0.432299 0.436838 0.445032 0.447095 0.455840 0.460238 0.467771 0.471131 0.479501 0.482992 0.490066 0.501749 0.505399 0.513475 0.518094 0.523473 0.531398 0.531802 0.548930 0.559447 0.571237 0.574182 0.584967 0.594183 0.611037 0.624179 0.631377 0.639746 0.644638 0.662254 0.671771 0.681140 0.694780 0.720717 0.723681 0.748882 0.755360 0.786705 0.794674 0.814852 0.832363 0.863683 0.869293 0.882096 0.894340 0.918373 0.926796 0.931646 0.943879 0.950981 0.955971 0.965163 0.967465 0.980567 0.982405 0.996749 1.002804 1.006266 1.011607 1.039839 1.047609 1.056105 1.062722 1.072786 1.081609 1.091621 1.096159 1.108430 1.114950 1.124069 1.131454 1.144233 1.156139 1.161214 1.164809 1.181664 1.190329 1.199691 1.214111 1.228090 1.237642 1.244172 1.255877 1.271954 1.278401 1.287793 1.310290 1.326120 1.343718 1.363431 1.386192 1.401142 1.442814 1.505869 1.512815 1.553662 1.602289 1.668075 1.721482 1.899170 22.352267 22.474916 22.489132 22.543095 22.562300 22.596138 22.603210 22.612914 22.619115 22.629962 22.641808 22.657800 22.665232 22.680626 22.681910 22.693759 22.721551 22.730014 22.741807 22.756852 22.792528 22.839641 31.540011 41.639796 29.116742 22.049617 15.958718 15.958009 15.958190 15.958318 15.957532 15.956565 15.952623 15.958238 15.955683 15.951594 15.957363 15.954890 15.956107 15.957652 15.956580 15.958730 15.958236 15.954252 15.958667 15.958561 15.957113 15.956788 2.426529 1.667021 1.398171 1.413149 1.347434 1.455809 1.548663 1.522998 1.524109 1.467695 1.477272 1.564049 1.546197 1.519649 1.418916 1.379204 1.362411 1.464102 1.355588 1.446147 1.379528 1.450254 1.104242 1.353893 1.072842 1.048333 0.959186 1.069890 1.044219 1.085628 1.114213 1.333185 1.038691 1.158325 1.252533 1.275280 1.253474 1.298390 1.209671 1.239827 1.279458 1.288743 1.255632 1.211623 1.216977 1.202856 1.296728 1.150380 1.301755 1.279738 1.191076 1.266505 1.259631 1.222306 1.480860 1.155032 1.443653 1.398314 1.389268 1.395358 1.747479 1.242971 1.288764 2.131891 1.773139 1.408056 1.461741 1.790535 1.226306 1.193413 1.085538 1.182258 1.077775 1.177146 1.347826 1.627708 1.171255 1.228506 1.238605 1.155729 1.136014 1.211847 1.304281 1.135732 1.292477 1.212209 1.201788 1.201536 1.207472 1.439699 1.179367 1.406069 1.263732 1.212413 1.321730 1.312401 1.284878 1.340738 1.383568 1.380999 1.405667 1.500343 1.535910 1.529550 1.256968 1.419359 1.477508 1.528409 1.407539 1.323918 1.351463 1.559934 1.405183 1.259419 1.283585 1.369595 1.318807 1.229272 1.410910 1.351736 1.296627 1.337978 1.374583 1.522831 1.391983 1.367726 1.408723 1.590721 1.612747 1.301504 1.514322 1.858096 1.607443 1.422555 1.622123 1.744499 1.684666 1.534080 1.999975 1.612136 1.983907 1.871163 1.831633 1.901441 2.033668 1.995261 1.854353 2.118781 2.333665 2.252420 1.907439 1.869251 2.202669 1.851742 2.117273 2.173824 2.358040 2.323287 2.159773 2.203428 2.073854 2.045237 2.057201 2.124913 2.026939 2.045987 1.841985 2.083033 2.074026 1.973975 1.855079 2.054989 2.038279 1.872318 1.879362 1.975492 1.995398 2.069905 1.972246 1.987405 2.760868 1.804928 2.386843 2.008415 2.319018 2.043132 2.369712 2.163545 2.296905 2.059231 2.244821 2.317901 2.145917 2.340692 2.303839 2.556385 2.285208 2.785574 2.843844 2.882978 2.909355 3.003806 2.932656 2.958603 2.967659 2.948950 2.985703 2.988406 2.962825 2.998947 2.981814 2.916362 2.934126 2.835394 2.695363 2.912179 2.851903 2.839141 2.917010 2.931173 2.848070 2.732672 2.764989 2.799612 2.709154 2.666555 2.671011 2.670689 2.726364 2.763171 2.749830 2.675219 2.730451 2.745672 2.749071 2.797546 2.832511 2.772053 2.982238 2.813082 2.963407 2.818601 3.138472 2.964493 2.993229 3.030107 3.270466 3.162277 3.053404 3.382825 3.166915 3.369596 3.461925 5.457990 57.411627 57.411317 57.417679 57.410338 57.413538 57.412019 57.405098 57.407072 57.386899 57.411331 57.405641 57.391948 57.381652 57.386266 57.379133 57.383836 57.398725 57.396924 57.378162 57.395727 57.397673 57.408420 80.072429 105.838820 9.802672400909D+02 PT14905.600S 2017-11-15T15:06:36.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S 1.13225 0.85942 0.92841 0.94075 0.97958 1.28760 1.18742 0.17080 0.44194 0.38519 1.15955 0.83073 0.84368 0.76044 0.89923 1.13257 0.93763 0.06960 0.36225 0.10488 1.17432 0.81397 0.71920 0.58539 0.87895 0.86153 0.88106 0.18447 0.03555 0.03874 1.17434 0.81401 0.72004 0.58401 0.85738 0.86159 0.89295 -0.03784 0.04110 0.17090 1.17442 0.81364 0.73556 0.55288 0.78201 0.90172 0.84446 -0.04783 0.03590 0.00640 1.17428 0.81390 0.71590 0.66973 0.89799 0.86333 0.87453 0.21621 0.07443 0.07363 1.17427 0.81410 0.72250 0.63351 0.88733 0.91682 0.86781 0.16497 0.21516 0.12565 1.17428 0.81412 0.72135 0.64169 0.85078 0.91864 0.89163 0.08268 0.22278 0.18114 1.17424 0.81411 0.71936 0.65329 0.92162 0.87384 0.87884 0.18509 0.08413 0.14329 1.17426 0.81414 0.72125 0.64562 0.88289 0.87553 0.91113 0.15840 0.08960 0.17969 1.17432 0.81365 0.75191 0.40717 0.89806 0.81674 0.90273 -0.09893 0.13477 -0.04409 1.17433 0.81370 0.75267 0.39175 0.91904 0.81179 0.87940 -0.16932 0.12551 -0.07435 1.17427 0.81422 0.72237 0.61243 0.87975 0.88212 0.90285 0.13959 0.12728 0.18564 1.17428 0.81422 0.72272 0.61245 0.88432 0.88038 0.89943 0.14054 0.12800 0.18299 1.17433 0.81395 0.75019 0.56030 0.93656 0.80160 0.89861 0.18133 0.17535 0.16109 1.17433 0.81397 0.74986 0.55323 0.92859 0.81472 0.89672 0.20175 0.20322 0.17080 1.17441 0.81399 0.74942 0.61585 0.75333 0.88994 0.94913 0.05311 0.12142 0.20726 1.17437 0.81411 0.75300 0.52052 0.90702 0.81197 0.90496 -0.02948 0.21540 0.17090 1.17438 0.81413 0.75406 0.51764 0.92321 0.81026 0.88909 0.09583 0.21068 0.04900 1.17438 0.81409 0.73658 0.63203 0.80053 0.88179 0.93958 0.03562 0.14176 0.19587 1.17437 0.81417 0.73579 0.61800 0.87408 0.87206 0.87458 0.16505 0.15337 0.13181 1.17437 0.81417 0.73547 0.62538 0.87294 0.91083 0.83910 0.15046 0.16028 0.12627 1.17430 0.81426 0.72841 0.59678 0.90592 0.90694 0.85313 0.19625 0.19101 0.08918 1.17430 0.81425 0.72779 0.60116 0.90501 0.87757 0.88365 0.19383 0.13853 0.14129 0.51877 0.26173 0.51807 0.27179 0.51667 0.25284 0.51455 0.25231 0.51885 0.25619 0.51756 0.26732 0.51613 0.25358 0.51529 0.25726 0.51400 0.26483 0.51431 0.26802 0.51618 0.28423 0.51727 0.27567 0.51697 0.27322 0.51698 0.27796 0.51716 0.27618 0.51488 0.20141 0.52157 0.22750 0.51825 0.27720 0.51855 0.26400 0.52043 0.25300 0.52055 0.25551 0.51429 0.28278 0.51749 0.25802 0.51611 0.26511 0.51694 0.26954 0.51648 0.26674 0.51613 0.25830 0.51656 0.25610 0.51737 0.25469 0.51716 0.25500 0.51644 0.25533 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.313364 -0.100566 -0.173185 -0.078479 0.200833 -0.373914 -0.522107 -0.499095 -0.447821 -0.452518 0.243683 0.375478 -0.440528 -0.439325 -0.453315 -0.507191 -0.327851 -0.242774 -0.238290 -0.352240 -0.413287 -0.409274 -0.456176 -0.457384 0.219498 0.210140 0.230495 0.233139 0.224961 0.215122 0.230290 0.227452 0.221167 0.217675 0.199594 0.207055 0.209812 0.205060 0.206657 0.283718 0.250933 0.204541 0.217449 0.226567 0.223940 0.202931 0.224491 0.218785 0.213521 0.216776 0.225569 0.227338 0.227941 0.227841 0.228233 0.00000 -9.91244 -9.91187 -9.89992 -9.89710 -9.89596 -9.89433 -9.89418 -9.89366 -9.89361 -9.89292 -9.89290 -9.89068 -9.89055 -9.89011 -9.88838 -9.88191 -9.88072 -9.88001 -9.87477 -0.92051 -0.84032 -0.79219 -0.74849 -0.72030 -0.70616 -0.68916 -0.66141 -0.65782 -0.65175 -0.64800 -0.64449 -0.62627 -0.57066 -0.55881 -0.54067 -0.53962 -0.53079 -0.51634 -0.51105 -0.50125 -0.47387 -0.45741 -0.44991 -0.43743 -0.43573 -0.42323 -0.41480 -0.41369 -0.40988 -0.39302 -0.39099 -0.38269 -0.37613 -0.37240 -0.36644 -0.36252 -0.35537 -0.34554 -0.34228 -0.33092 -0.32991 -0.32095 -0.31856 -0.31550 -0.31303 -0.30749 -0.30623 -0.30165 -0.29939 -0.29550 -0.29533 -0.29395 -0.29209 -0.27667 -0.27446 -0.26777 -0.26099 -0.24683 -0.24160 -0.23196 -0.20981 -0.20413 -0.19288 -0.16053 -0.02373 -0.02234 0.05535 0.07051 0.07350 0.08162 0.09284 0.09917 0.10184 0.10613 0.10726 0.10950 0.11357 0.11566 0.11821 0.12170 0.12301 0.12503 0.13062 0.13637 0.13757 0.14054 0.14315 0.14817 0.15495 0.15715 0.15842 0.16173 0.16417 0.16679 0.17020 0.17657 0.18184 0.18390 0.18876 0.19156 0.19494 0.20042 0.20621 0.20725 0.20938 0.21887 0.22283 0.22692 0.23009 0.23378 0.23727 0.24281 0.24621 0.25242 0.26090 0.26444 0.26492 0.26918 0.27275 0.27608 0.27853 0.28284 0.28621 0.29089 0.29357 0.29677 0.30052 0.30377 0.30658 0.31300 0.32301 0.32553 0.32693 0.33116 0.33672 0.34892 0.35442 0.35826 0.36487 0.36768 0.37358 0.37632 0.38104 0.38566 0.39051 0.39596 0.40177 0.40960 0.41153 0.41852 0.42280 0.42451 0.42884 0.43230 0.43684 0.44503 0.44710 0.45584 0.46024 0.46777 0.47113 0.47950 0.48299 0.49007 0.50175 0.50540 0.51347 0.51809 0.52347 0.53140 0.53180 0.54893 0.55945 0.57124 0.57418 0.58497 0.59418 0.61104 0.62418 0.63138 0.63975 0.64464 0.66225 0.67177 0.68114 0.69478 0.72072 0.72368 0.74888 0.75536 0.78670 0.79467 0.81485 0.83236 0.86368 0.86929 0.88210 0.89434 0.91837 0.92680 0.93165 0.94388 0.95098 0.95597 0.96516 0.96746 0.98057 0.98240 0.99675 1.00280 1.00627 1.01161 1.03984 1.04761 1.05610 1.06272 1.07279 1.08161 1.09162 1.09616 1.10843 1.11495 1.12407 1.13145 1.14423 1.15614 1.16121 1.16481 1.18166 1.19033 1.19969 1.21411 1.22809 1.23764 1.24417 1.25588 1.27195 1.27840 1.28779 1.31029 1.32612 1.34372 1.36343 1.38619 1.40114 1.44281 1.50587 1.51281 1.55366 1.60229 1.66807 1.72148 1.89917 22.35227 22.47492 22.48913 22.54310 22.56230 22.59614 22.60321 22.61291 22.61912 22.62996 22.64181 22.65780 22.66523 22.68063 22.68191 22.69376 22.72155 22.73001 22.74181 22.75685 22.79253 22.83964 31.54001 41.63980 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 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115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S 1.13233 0.85937 0.93350 0.94913 0.95861 1.28908 1.17325 0.18869 0.45025 0.38751 1.15946 0.83084 0.83715 0.73890 0.90361 1.13589 0.95339 0.06612 0.35457 0.09537 1.17435 0.81397 0.71941 0.59157 0.87430 0.85513 0.87615 0.16841 0.03183 0.03526 1.17437 0.81401 0.72038 0.59035 0.84982 0.85778 0.89130 -0.02278 0.03724 0.16171 1.17447 0.81364 0.73413 0.57539 0.76917 0.89745 0.83813 -0.03700 0.05546 0.02252 1.17429 0.81391 0.71561 0.67290 0.89750 0.86070 0.87099 0.21303 0.07842 0.07823 1.17430 0.81411 0.72222 0.64002 0.88040 0.91732 0.85761 0.16326 0.21112 0.12036 1.17432 0.81414 0.72186 0.64830 0.84204 0.91896 0.88491 0.08490 0.22288 0.17398 1.17427 0.81413 0.71981 0.65743 0.92257 0.86582 0.87670 0.19043 0.08392 0.14599 1.17428 0.81415 0.72128 0.65112 0.87963 0.86902 0.91106 0.15761 0.09228 0.17946 1.17434 0.81368 0.75074 0.43236 0.89435 0.81598 0.89406 -0.10984 0.12872 -0.03809 1.17436 0.81374 0.75161 0.41136 0.91034 0.81239 0.87336 -0.17164 0.11835 -0.06443 1.17431 0.81423 0.72209 0.62419 0.87414 0.87539 0.89785 0.14191 0.12514 0.18104 1.17431 0.81424 0.72250 0.62456 0.87820 0.87450 0.89511 0.14315 0.12678 0.17865 1.17437 0.81398 0.75027 0.57000 0.93213 0.80006 0.88640 0.18124 0.17491 0.16327 1.17437 0.81400 0.74929 0.56519 0.91859 0.81271 0.88710 0.19789 0.20147 0.16621 1.17443 0.81402 0.74687 0.61654 0.75228 0.88585 0.94027 0.04631 0.12553 0.19715 1.17441 0.81414 0.75269 0.53395 0.89815 0.81134 0.89427 -0.02404 0.21373 0.17054 1.17441 0.81416 0.75365 0.53091 0.91462 0.81036 0.87845 0.09403 0.20854 0.05832 1.17436 0.81412 0.73560 0.62570 0.80353 0.88105 0.94199 0.02732 0.14048 0.20407 1.17438 0.81417 0.73595 0.62393 0.87800 0.86442 0.87427 0.20384 0.14355 0.12845 1.17438 0.81417 0.73494 0.63303 0.87011 0.90203 0.84408 0.14866 0.16955 0.13514 1.17434 0.81427 0.72763 0.60823 0.90761 0.89282 0.84685 0.21246 0.15856 0.10185 1.17434 0.81427 0.72663 0.61251 0.90172 0.86053 0.88228 0.18435 0.12031 0.16214 0.52025 0.26913 0.51993 0.27437 0.51710 0.25635 0.51378 0.25466 0.51678 0.26603 0.51583 0.27219 0.51561 0.25377 0.51457 0.25932 0.51495 0.26717 0.51474 0.26956 0.51462 0.28963 0.51604 0.28054 0.51627 0.27576 0.51612 0.28006 0.51602 0.28129 0.51321 0.20598 0.51682 0.24152 0.51597 0.28608 0.51706 0.27268 0.51652 0.26188 0.51662 0.26294 0.51284 0.28373 0.51817 0.26374 0.51656 0.27145 0.51719 0.25343 0.51723 0.27051 0.51752 0.24981 0.51411 0.26959 0.51598 0.25952 0.51582 0.25844 0.51535 0.26447 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.321710 -0.075300 -0.140386 -0.074169 0.156637 -0.375583 -0.500732 -0.486283 -0.451076 -0.449883 0.243714 0.370551 -0.430297 -0.431994 -0.446627 -0.486820 -0.299254 -0.239182 -0.237459 -0.348207 -0.440964 -0.426094 -0.444612 -0.439075 0.210627 0.205703 0.226546 0.231563 0.217192 0.211979 0.230617 0.226112 0.217875 0.215707 0.195745 0.203412 0.207965 0.203817 0.202685 0.280818 0.241665 0.197949 0.210259 0.221596 0.220442 0.203433 0.218087 0.211990 0.229375 0.212260 0.232675 0.216292 0.224498 0.225742 0.220178 0.00000 4.23487705e-01 -2.55389718e-02 4.96389879e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0764 -0.0649 1.2617 1.6597 -133.2159 -146.3961 -142.1404 2.8854 -3.2377 -0.6124 7.3682 -5.8120 -1.5563 2.8854 -3.2377 -0.6124 -19.8194 48.5984 22.5018 -21.7356 39.7528 7.0576 -22.2358 26.3700 2.7257 12.7680 -9018.7732 -2793.5221 -1373.6885 -593.7872 -89.5931 -560.3728 105.5686 -71.4907 72.5996 -2050.7957 -1805.7134 -648.5248 42.4071 3.9915 -202.6712 0 -985.5450345 4.543E-9 9.019E-6 5.478111,-4.3210616,-1.1570494,2.1452554,-2.4071314,-0.455282 C01 [X(C22H31N1O1)] 0.4234877 -0.025539 0.4963899 @ 0.000016651 -0.000016547 -0.000009039 -0.000002752 -0.000046484 0.000019523 0.000002246 0.000007795 0.000003990 -0.000003441 -0.000005882 0.000004805 -0.000008049 -0.000004809 0.000013692 0.000002109 0.000009201 0.000008220 0.000003225 0.000001750 -0.000006515 -0.000005122 0.000004905 -0.000000448 0.000000159 -0.000005952 -0.000007406 0.000006083 0.000004245 0.000009606 0.000001612 -0.000000112 -0.000006066 -0.000002870 -0.000000498 0.000003269 -0.000002884 0.000005277 0.000001861 -0.000002262 -0.000003452 0.000019477 0.000003255 -0.000006029 0.000001610 0.000002179 -0.000001079 0.000002046 -0.000006179 0.000020515 -0.000004557 -0.000004622 -0.000001946 -0.000001569 0.000001421 -0.000000912 -0.000003762 -0.000003552 0.000022203 -0.000027444 0.000004434 0.000019669 -0.000016392 0.000000363 -0.000016978 0.000012277 0.000016552 -0.000016788 0.000005606 -0.000023615 0.000027099 -0.000030140 0.000001821 0.000001935 0.000002469 0.000000356 0.000006809 0.000003731 0.000001045 0.000005046 0.000002051 0.000000473 0.000002616 -0.000004514 0.000000720 0.000004668 0.000001369 0.000001761 0.000004440 -0.000000156 0.000004569 0.000005037 -0.000000580 -0.000003383 -0.000003734 0.000002420 -0.000002445 -0.000001487 0.000006195 -0.000001549 0.000000688 0.000009374 0.000000380 0.000003216 0.000010028 0.000004414 0.000009613 0.000014173 0.000003567 -0.000012170 0.000015065 -0.000007970 0.000012595 0.000005959 -0.000003681 -0.000004881 0.000002062 -0.000001751 -0.000004320 -0.000003568 -0.000000306 0.000002182 0.000000681 -0.000001718 -0.000006146 0.000000301 -0.000006816 -0.000002489 0.000002464 -0.000001050 -0.000005589 -0.000003275 -0.000001110 -0.000002452 -0.000000696 -0.000001270 0.000004261 -0.000005113 0.000010656 -0.000005574 -0.000000771 0.000000580 -0.000002601 -0.000010165 0.000000745 -0.000001530 -0.000006403 -0.000001864 0.000000430 -0.000000809 -0.000002315 0.000004902 0.000010668 -0.000002346 0.000003160 -0.000013529 -0.000004277 0.000000885 -0.000010046 0.000012188 -0.000003984 -0.000008524 0.000005628 -0.000010715 -0.000013503 294.2414999999998 AuxInfo=1/0/N:19,14,18,13,23,24,16,10,15,9,8,7,21,22,20,17,6,12,4,11,3,5,2,1/E:(5,6)(13,14)/CRV:1.3,3.3,7.3,9.3,18.3,20.3/rA:55ONCCCCCCCCC3C3CCC3C3CC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s5;s6s7;s3;s4;s5;s6s11;s9;s10s13;s11;s12;s1;s15;s16s18;s2s17;s2;s2;s21;s22s23;s3;s4;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s15;s16;s17;s17;s18;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000205837 EM64L-G09RevD.01 15-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C22H31NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 294.2414999999998 0 1 AuxInfo=1/0/N:19,14,18,13,23,24,16,10,15,9,8,7,21,22,20,17,6,12,4,11,3,5,2,1/E:(5,6)(13,14)/CRV:1.3,3.3,7.3,9.3,18.3,20.3/rA:55ONCCCCCCCCC3C3CCC3C3CC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s5;s6s7;s3;s4;s5;s6s11;s9;s10s13;s11;s12;s1;s15;s16s18;s2s17;s2;s2;s21;s22s23;s3;s4;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s15;s16;s17;s17;s18;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9809.inp" -scrdir="/scratch/" chk=000205837-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 000205837 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000411 0.000093 0.100914 0.023329 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.540384e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2150.8806355465 302 700 302 89 89 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 55 55 55 1.00e+00 60 F C22H31NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.2414999999998 AuxInfo=1/0/N:19,14,18,13,23,24,16,10,15,9,8,7,21,22,20,17,6,12,4,11,3,5,2,1/E:(5,6)(13,14)/CRV:1.3,3.3,7.3,9.3,18.3,20.3/rA:55ONCCCCCCCCC3C3CCC3C3CC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s5;s6s7;s3;s4;s5;s6s11;s9;s10s13;s11;s12;s1;s15;s16s18;s2s17;s2;s2;s21;s22s23;s3;s4;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s15;s16;s17;s17;s18;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3965880 0.1289546 0.1156082 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= 21321 NPrTT= 106627 LenC2= 18457 LenP2D= 57127. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 4.75D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 288 288 288 288 288 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -985.121064879548 -985.249913322853 -0.128848443306 -985.535612284375 -0.285698961521 -985.533864256811 0.001748027564 -985.543127477592 -0.009263220781 -985.544368748752 -0.001241271160 -985.544412681928 -0.000043933176 -985.544416014037 -0.000003332109 -985.544918550055 -0.000502536018 -985.544931051231 -0.000012501176 -985.544930000414 0.000001050817 -985.544931309368 -0.000001308954 -985.544931320288 -0.000000010920 -985.544931321494 -0.000000001206 -985.544931321667 -0.000000000174 -985.544931321670 -0.000000000003 -985.544931322 16 9.802677900446e+02 -6.592307047637e+03 2.475613690724e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 296404 IEndB= 296404 NGot= 939524096 MDV= 939335839 LenX= 939335839 LenY= 939244194 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= 55. Will process 56 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111 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= 939523240 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 168 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= 168 NMatS0= 168 NMatT0= 0 NMatD0= 168 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 165 vectors produced by pass 0 Test12= 1.90D-14 1.00D-09 XBig12= 2.87D+02 5.57D+00. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 1.90D-14 1.00D-09 XBig12= 7.27D+01 1.86D+00. 165 vectors produced by pass 2 Test12= 1.90D-14 1.00D-09 XBig12= 2.07D-01 4.14D-02. 165 vectors produced by pass 3 Test12= 1.90D-14 1.00D-09 XBig12= 3.72D-05 3.69D-04. 79 vectors produced by pass 4 Test12= 1.90D-14 1.00D-09 XBig12= 7.31D-09 7.63D-06. 3 vectors produced by pass 5 Test12= 1.90D-14 1.00D-09 XBig12= 6.15D-13 5.21D-08. 2 vectors produced by pass 6 Test12= 1.90D-14 1.00D-09 XBig12= 6.55D-16 1.44D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 744 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 232.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 268.501 -12.747 222.318 6.789 13.843 206.581 412.223 -38.332 369.858 27.309 50.144 376.188 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10891.800S 2017-11-15T15:52:24.000+01:00 -18.75039 -13.98357 -9.95138 -9.93088 -9.91321 -9.91244 -9.91186 -9.89991 -9.89709 -9.89595 -9.89433 -9.89417 -9.89366 -9.89361 -9.89292 -9.89289 -9.89068 -9.89056 -9.89011 -9.88838 -9.88190 -9.88071 -9.88001 -9.87476 -0.92052 -0.84031 -0.79219 -0.74848 -0.72030 -0.70616 -0.68916 -0.66140 -0.65782 -0.65175 -0.64800 -0.64449 -0.62627 -0.57066 -0.55881 -0.54067 -0.53962 -0.53079 -0.51634 -0.51105 -0.50125 -0.47387 -0.45742 -0.44991 -0.43742 -0.43573 -0.42323 -0.41480 -0.41369 -0.40988 -0.39301 -0.39098 -0.38269 -0.37613 -0.37240 -0.36644 -0.36252 -0.35537 -0.34554 -0.34228 -0.33092 -0.32990 -0.32095 -0.31857 -0.31550 -0.31303 -0.30749 -0.30624 -0.30165 -0.29939 -0.29550 -0.29534 -0.29395 -0.29209 -0.27666 -0.27446 -0.26777 -0.26099 -0.24684 -0.24160 -0.23196 -0.20981 -0.20412 -0.19288 -0.16051 -0.02373 -0.02233 0.05535 0.07051 0.07350 0.08165 0.09284 0.09918 0.10184 0.10613 0.10726 0.10950 0.11357 0.11566 0.11821 0.12170 0.12302 0.12503 0.13064 0.13638 0.13759 0.14054 0.14315 0.14817 0.15495 0.15714 0.15841 0.16173 0.16417 0.16680 0.17019 0.17657 0.18183 0.18389 0.18875 0.19157 0.19493 0.20043 0.20621 0.20726 0.20937 0.21887 0.22284 0.22693 0.23009 0.23380 0.23727 0.24281 0.24620 0.25243 0.26090 0.26444 0.26491 0.26918 0.27274 0.27609 0.27854 0.28283 0.28623 0.29089 0.29357 0.29676 0.30054 0.30377 0.30658 0.31300 0.32301 0.32554 0.32691 0.33115 0.33670 0.34893 0.35441 0.35826 0.36487 0.36771 0.37357 0.37633 0.38104 0.38567 0.39053 0.39596 0.40177 0.40959 0.41152 0.41851 0.42280 0.42452 0.42882 0.43229 0.43684 0.44504 0.44710 0.45584 0.46023 0.46777 0.47114 0.47949 0.48299 0.49007 0.50177 0.50543 0.51347 0.51811 0.52350 0.53142 0.53180 0.54892 0.55946 0.57125 0.57420 0.58498 0.59422 0.61107 0.62420 0.63139 0.63975 0.64467 0.66228 0.67177 0.68115 0.69480 0.72074 0.72371 0.74892 0.75539 0.78672 0.79469 0.81489 0.83239 0.86369 0.86931 0.88210 0.89434 0.91837 0.92682 0.93165 0.94387 0.95097 0.95597 0.96516 0.96747 0.98059 0.98240 0.99674 1.00279 1.00627 1.01160 1.03983 1.04761 1.05610 1.06272 1.07280 1.08162 1.09163 1.09617 1.10844 1.11496 1.12407 1.13146 1.14423 1.15613 1.16121 1.16482 1.18167 1.19033 1.19969 1.21411 1.22809 1.23764 1.24417 1.25588 1.27196 1.27840 1.28779 1.31031 1.32613 1.34371 1.36343 1.38618 1.40115 1.44282 1.50588 1.51283 1.55374 1.60229 1.66806 1.72147 1.89917 22.35227 22.47492 22.48914 22.54310 22.56230 22.59614 22.60321 22.61292 22.61911 22.62997 22.64181 22.65780 22.66523 22.68063 22.68191 22.69376 22.72156 22.73002 22.74181 22.75685 22.79253 22.83965 31.54004 41.63979 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.321800 -0.075248 -0.140208 -0.073996 0.156535 -0.375632 -0.500627 -0.486266 -0.451159 -0.449970 0.243821 0.370969 -0.430273 -0.431913 -0.447210 -0.486931 -0.299206 -0.239115 -0.237481 -0.348327 -0.440969 -0.425924 -0.444754 -0.439103 0.210622 0.205630 0.226558 0.231541 0.217155 0.211963 0.230629 0.226107 0.217865 0.215698 0.195749 0.203385 0.207970 0.203796 0.202652 0.281003 0.241670 0.197927 0.210239 0.221572 0.220453 0.203436 0.218103 0.211968 0.229377 0.212228 0.232650 0.216328 0.224534 0.225774 0.220206 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 N C C C C C C C C C C C C C C C C C C C C C C -0.321800 -0.075248 0.070414 0.131634 0.156535 -0.149074 -0.051930 -0.043674 -0.007188 -0.038524 0.243821 0.370969 -0.018918 -0.025464 -0.166207 -0.245261 0.108960 -0.017543 -0.017028 0.073212 0.000376 0.018954 -0.003892 0.006876 0.00000 -4.20513275e-01 1.93246287e-01 4.61165445e-01 2.68501307e+02 -1.27474032e+01 2.22318287e+02 6.78902318e+00 1.38432721e+01 2.06581389e+02 -0.0004 0.0004 0.0006 0.7937 5.0987 9.5850 29.7436 32.4050 45.8189 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.3800 32.1854 45.2833 47.4899 62.1197 69.6173 90.5241 105.0434 129.0753 145.8327 166.9688 172.4595 188.0239 200.0087 222.5042 268.7134 287.6006 330.0892 338.1761 363.7042 387.8334 408.0720 413.7765 419.1943 430.4072 454.7055 498.4001 529.2821 538.4406 550.5315 557.5308 589.8992 609.6764 644.7600 657.5480 674.0097 749.0838 758.7011 765.9035 767.6152 769.5368 786.9121 792.2380 813.0776 828.6704 837.1931 857.7802 858.5640 872.5406 880.6302 888.1611 900.3872 908.9873 928.4151 935.7460 953.8304 955.5744 963.1397 982.2542 989.4862 998.5799 1018.3344 1018.9892 1025.6108 1028.9458 1037.8538 1043.7559 1051.4634 1058.8520 1071.6785 1078.3961 1087.8320 1092.6397 1109.1710 1120.7424 1130.1581 1134.0333 1148.6441 1156.0757 1169.7230 1171.4399 1181.9917 1189.8271 1195.6058 1205.8907 1209.5537 1216.6370 1225.6757 1234.2744 1235.6848 1240.5992 1254.1054 1257.6843 1275.2459 1283.4595 1285.4435 1288.1410 1297.2342 1300.6422 1307.2977 1308.5287 1316.9408 1318.0798 1323.1782 1325.5466 1329.7072 1335.2309 1340.2044 1344.4189 1356.0329 1369.7980 1393.6091 1447.0710 1457.5583 1464.4472 1465.7424 1466.8705 1469.4009 1471.4827 1472.0628 1473.7406 1480.3888 1485.6519 1486.9640 1489.9765 1497.0322 1592.5476 1619.2839 2908.9877 2943.9194 2966.2762 2969.9294 2975.8902 2980.4880 2981.1269 2982.6303 2985.3226 2992.6819 2995.9568 2997.3986 3003.2317 3016.0975 3017.8328 3018.7551 3033.3104 3033.8440 3041.9606 3043.7269 3052.3989 3056.1885 3057.6315 3066.9851 3067.9235 3074.1729 3088.6066 3115.1853 3128.7729 3149.6045 3172.1054 4.0750 3.9738 2.9545 2.4150 2.8109 4.1079 1.8986 2.9433 2.5901 3.3077 2.3428 3.0941 2.9869 3.0113 1.9074 3.5543 2.7427 3.5104 3.6741 3.5114 2.5713 3.3378 2.9807 2.5231 3.6945 4.6151 4.0352 4.7599 3.6829 3.4859 2.7326 2.6945 2.1320 3.8649 3.7837 4.6655 4.2906 1.7965 1.4527 1.2646 1.6384 1.5958 2.1626 2.5937 2.1611 2.3365 2.0477 2.0303 1.9448 3.4993 1.5485 2.5784 2.5671 2.5769 1.5871 1.5011 1.7076 3.0276 1.9867 1.3161 2.9758 2.8511 2.9503 2.1881 3.4281 2.7508 1.9975 2.3456 2.4373 2.8030 1.8984 2.3827 1.7751 2.0341 1.8243 2.0356 1.6632 2.1398 1.3559 1.1388 1.2704 1.3060 1.3532 1.7191 1.3904 1.5037 1.2624 1.4159 1.3237 1.3264 1.5239 1.3250 1.3117 1.3748 1.3632 1.2701 1.1839 1.3203 1.2740 1.3220 1.2866 1.3398 1.3944 1.5524 1.3947 1.4193 1.3422 1.4574 1.5216 1.7207 1.3407 5.4010 2.4424 1.0765 1.0986 1.0848 1.0786 1.8723 1.1156 1.0881 1.1039 1.1113 1.0908 1.2269 1.0984 1.0831 6.9694 7.1426 1.0687 1.0828 1.0608 1.0832 1.0614 1.0656 1.0596 1.0599 1.0631 1.0636 1.0642 1.0637 1.0590 1.0959 1.0643 1.0862 1.0942 1.1008 1.1019 1.1008 1.1017 1.1028 1.1036 1.1034 1.1006 1.1013 1.1059 1.0858 1.0904 1.0967 1.0957 0.0021 0.0024 0.0036 0.0032 0.0064 0.0117 0.0092 0.0191 0.0254 0.0414 0.0385 0.0542 0.0622 0.0710 0.0556 0.1512 0.1337 0.2254 0.2476 0.2737 0.2279 0.3275 0.3007 0.2612 0.4032 0.5622 0.5906 0.7856 0.6291 0.6225 0.5005 0.5524 0.4669 0.9466 0.9639 1.2488 1.4185 0.6093 0.5021 0.4390 0.5717 0.5822 0.7997 1.0103 0.8744 0.9649 0.8877 0.8818 0.8724 1.5989 0.7197 1.2316 1.2497 1.3087 0.8188 0.8047 0.9187 1.6548 1.1293 0.7592 1.7483 1.7420 1.8049 1.3561 2.1384 1.7457 1.2821 1.5279 1.6100 1.8967 1.3008 1.6613 1.2486 1.4744 1.3501 1.5319 1.2602 1.6634 1.0677 0.9181 1.0271 1.0751 1.1287 1.4479 1.1913 1.2962 1.1010 1.2532 1.1881 1.1933 1.3818 1.2278 1.2224 1.3173 1.3231 1.2365 1.1574 1.3090 1.2698 1.3312 1.2979 1.3691 1.4274 1.6014 1.4438 1.4785 1.4099 1.5423 1.6204 1.8642 1.4822 6.1802 3.0133 1.3475 1.3882 1.3731 1.3673 2.3818 1.4232 1.3893 1.4126 1.4349 1.4185 1.5983 1.4368 1.4302 10.4144 11.0345 5.3285 5.5291 5.4992 5.6295 5.5382 5.5770 5.5481 5.5554 5.5823 5.6125 5.6279 5.6307 5.6279 5.8737 5.7108 5.8318 5.9315 5.9696 6.0077 6.0086 6.0477 6.0687 6.0792 6.1153 6.1032 6.1319 6.2157 6.2083 6.2889 6.4101 6.4958 0.3162 0.2223 0.2821 0.0283 0.0562 0.3486 0.1849 0.1793 0.0316 0.7356 0.3488 2.7143 0.1686 1.6412 0.0640 7.9658 0.0857 1.0445 0.2638 0.6186 3.2651 0.8552 3.5560 6.0299 1.6600 1.8965 4.3938 4.1032 0.1428 8.6909 10.6886 3.6918 3.6479 0.2804 4.5619 1.3718 2.2144 2.8245 15.4244 76.4654 2.8184 1.6001 1.3038 2.7749 2.5521 8.0771 2.7857 5.4760 1.2523 15.5558 0.0511 0.4531 2.7404 5.0471 13.0205 3.6894 3.4884 25.8096 1.1533 0.5701 7.7664 12.6951 2.3445 9.6861 135.7731 15.3229 0.1461 72.8538 3.5299 42.5761 20.9282 0.7640 0.6927 3.2273 5.7971 0.1407 4.0337 22.7931 4.9811 5.1872 4.2817 5.5640 11.0395 2.2094 0.5192 1.0610 7.2323 0.9476 8.9318 6.9116 3.2995 0.1907 9.4678 1.0899 13.7308 3.1667 2.8957 4.8893 1.2624 1.3535 5.5655 4.0408 3.1969 11.9509 9.4545 0.9839 5.3669 1.2409 1.1025 7.5736 0.1230 1.7188 6.3041 0.8303 7.2893 1.8822 0.0257 12.4650 3.9866 10.7140 12.9666 5.3475 14.1763 9.0146 7.3652 5.7765 0.6412 0.5511 45.2948 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