Gaussian 09 GINC-KIMIK2107 CBGUSER 000031928 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 306.2554999999998 0 1 AuxInfo=1/0/N:16,25,19,23,24,17,18,10,21,22,6,7,14,15,11,13,8,9,12,20,4,5,2,3,1/E:(4,5)(6,7)(9,10)(11,12)(13,14)(17,18)(21,22)/CRV:2.3,4.3,5.3,9.3,10.3,20.3/rA:60NNNCCCCCCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s4;s5;s2s4;s2s5;s6s7;s1;s3s11;s2;s3;s3;s12;s14;s15;s17s18;s13;s20;s20;s21;s22;s23s24;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5161.inp" -scrdir="/scratch/" chk=000031928.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000031928 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 14 14 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 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 4 5 11 8 9 13 12 14 15 6 8 26 7 9 27 10 28 29 10 30 31 32 33 34 35 36 37 12 38 39 16 40 20 41 42 17 43 44 18 45 46 47 48 49 19 50 51 19 52 53 54 55 21 22 23 56 24 57 25 58 25 59 60 1.4709 1.471 1.4578 1.4685 1.4686 1.4597 1.4627 1.4696 1.4696 1.5433 1.5475 1.0933 1.5432 1.5473 1.0981 1.5286 1.0973 1.0968 1.5285 1.0971 1.0967 1.0972 1.0994 1.0991 1.0946 1.0965 1.0958 1.536 1.0876 1.0982 1.5286 1.0955 1.5056 1.099 1.0984 1.5295 1.098 1.0939 1.5293 1.0978 1.0914 1.0964 1.0951 1.0956 1.5243 1.0976 1.096 1.5246 1.0976 1.096 1.0955 1.0969 1.3879 1.3879 1.395 1.0864 1.3948 1.0863 1.3948 1.0861 1.3949 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 4 4 5 8 8 9 12 12 14 1 1 1 6 6 8 1 1 1 7 7 9 4 4 4 10 10 28 5 5 5 10 10 30 2 2 2 4 4 32 2 2 2 5 5 34 6 6 6 7 7 36 1 1 1 12 12 38 3 3 3 11 11 16 2 2 2 20 20 41 3 3 3 17 17 43 3 3 3 18 18 45 12 12 12 47 47 48 14 14 14 19 19 50 15 15 15 19 19 52 17 17 17 18 18 54 13 13 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 5 11 11 9 13 13 14 15 15 6 8 26 8 26 26 7 9 27 9 27 27 10 28 29 28 29 29 10 30 31 30 31 31 4 32 33 32 33 33 5 34 35 34 35 35 7 36 37 36 37 37 12 38 39 38 39 39 11 16 40 16 40 40 20 41 42 41 42 42 17 43 44 43 44 44 18 45 46 45 46 46 47 48 49 48 49 49 19 50 51 50 51 51 19 52 53 52 53 53 18 54 55 54 55 55 21 22 22 23 56 56 24 57 57 25 58 58 25 59 59 24 60 60 109.4837 113.7211 113.7222 111.5581 111.3745 111.3762 110.477 110.4687 111.1909 112.4562 107.3766 112.3478 112.7848 108.1691 103.4042 112.4439 107.3828 109.2553 112.8022 108.102 106.662 113.957 109.1378 109.9479 108.5284 109.1351 105.8064 113.9534 109.7888 109.5826 109.0157 108.7261 105.4189 112.8076 109.3682 110.0558 108.7923 108.718 106.9187 112.8097 110.4541 111.1794 108.5452 105.7157 107.9064 112.3729 109.6721 109.7494 109.6692 109.7537 105.387 112.1905 107.2398 109.0255 111.7473 109.2623 107.2146 108.6483 108.5908 107.1779 113.0815 110.6985 108.4567 111.8726 111.3792 109.8595 109.6103 108.3467 105.5359 111.1527 111.1636 112.3052 109.6447 104.5046 107.8096 111.1466 111.3014 113.0667 109.8193 103.153 108.0107 112.0194 112.5093 111.2665 109.1148 106.594 104.9349 111.3245 109.6197 109.8047 109.4161 109.6292 106.9447 111.3373 109.6557 109.8266 109.3832 109.599 106.9358 110.458 110.1055 109.495 110.1056 109.4839 107.1283 119.5044 119.5018 120.9938 119.5091 121.1078 119.3829 119.5006 121.3792 119.1147 119.9866 120.0122 120.0012 120.003 119.9984 119.9982 120.0068 119.9971 119.996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 11 11 11 4 4 4 11 11 11 4 4 4 5 5 5 9 9 9 13 13 13 8 8 8 13 13 13 8 8 8 9 9 9 14 14 14 15 15 15 12 12 12 15 15 15 12 12 12 14 14 14 1 1 1 8 8 8 26 26 26 1 1 1 6 6 6 26 26 26 1 1 1 9 9 9 27 27 27 1 1 1 7 7 7 27 27 27 4 4 4 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 1 1 1 38 38 38 39 39 39 3 3 3 11 11 11 40 40 40 2 2 41 41 42 42 3 3 3 43 43 43 44 44 44 3 3 3 45 45 45 46 46 46 14 14 14 50 50 50 51 51 51 15 15 15 52 52 52 53 53 53 13 13 22 22 13 13 21 21 20 20 56 56 20 20 57 57 21 21 58 58 22 22 59 59 1 1 1 1 1 1 1 1 1 1 1 1 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 4 4 4 4 4 4 5 5 5 5 5 5 11 11 11 11 11 11 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 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 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 6 8 26 6 8 26 7 9 27 7 9 27 12 38 39 12 38 39 4 32 33 4 32 33 5 34 35 5 34 35 20 41 42 20 41 42 11 16 40 11 16 40 17 43 44 17 43 44 18 45 46 18 45 46 10 28 29 10 28 29 10 28 29 2 32 33 2 32 33 2 32 33 10 30 31 10 30 31 10 30 31 2 34 35 2 34 35 2 34 35 7 36 37 7 36 37 7 36 37 6 36 37 6 36 37 6 36 37 3 16 40 3 16 40 3 16 40 47 48 49 47 48 49 47 48 49 21 22 21 22 21 22 19 50 51 19 50 51 19 50 51 19 52 53 19 52 53 19 52 53 18 54 55 18 54 55 18 54 55 17 54 55 17 54 55 17 54 55 23 56 23 56 24 57 24 57 25 58 25 58 25 59 25 59 24 60 24 60 23 60 23 60 -59.9353 64.7053 177.7395 68.4965 -166.8629 -53.8288 59.9535 -64.7053 179.9791 -68.4776 166.8635 51.5479 52.7788 -70.2836 173.945 179.0091 55.9468 -59.8247 50.5996 171.8146 -71.0097 175.733 -63.052 54.1237 -50.5968 71.0788 -169.1568 -175.7293 -54.0537 65.7107 174.7589 -62.1798 54.3858 -60.0062 63.055 179.6206 -177.7855 -54.4148 62.5595 58.7619 -177.8674 -60.8931 178.0032 -59.5618 61.3235 -58.9635 63.4715 -175.6431 -178.0075 59.24 -62.5461 58.9544 -63.7981 174.4158 51.568 -69.9163 174.4464 -70.0412 168.4746 52.8372 176.2249 54.7406 -60.8967 -57.2267 -178.7684 65.1364 67.215 -54.3267 -170.4219 -176.1831 62.2752 -53.8199 -51.6069 -174.2057 70.4598 70.014 -52.5848 -167.9193 -172.2981 65.1032 -50.2314 57.2143 -65.5343 178.9161 -67.2277 170.0237 54.4741 174.2405 51.4919 -64.0577 -41.3053 -163.5613 81.1141 80.5161 -41.7398 -157.0645 -164.6263 73.1178 -42.2069 41.327 163.5847 -81.0899 164.3481 -73.3942 41.9312 -81.2102 41.0474 156.3729 -179.4373 59.9277 -62.0035 -58.952 -179.5869 58.4819 59.5328 -61.1022 176.9666 -47.5059 75.8576 -166.7134 73.1618 -163.4747 -46.0458 -163.6581 -40.2946 77.1344 -90.0173 90.0047 145.9247 -34.0533 31.2344 -148.7437 55.8101 -65.3888 177.4024 -67.4992 171.3019 54.0931 177.1729 55.974 -61.2348 -55.7972 65.3931 -177.3748 67.8056 -171.0041 -53.772 -177.2501 -56.0598 61.1722 -52.3134 -174.1338 68.3313 69.0044 -52.816 -170.3509 -174.0077 64.1719 -53.3631 52.3153 174.1356 -68.336 -69.0341 52.7863 170.3146 174.0253 -64.1544 53.374 -179.9802 0.1736 -0.0025 -179.8487 179.9822 0.8456 0.0045 -179.1321 0.0028 -179.9655 179.8516 -0.1167 -0.0067 -179.8133 179.1495 -0.657 -0.0051 179.9668 179.9632 -0.0649 0.0071 -179.9648 179.8136 -0.1583 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 360 360 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 60 60 60 1.00e+00 60 T NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 24310 NPrTT= 120925 LenC2= 20075 LenP2D= 61283. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 9.71D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 360 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00177 0.00268 0.00400 0.00497 0.00557 0.00592 0.00645 0.00656 0.00837 0.00917 0.00968 0.01062 0.01125 0.01581 0.01639 0.01787 0.01943 0.02155 0.02159 0.02159 0.02161 0.02177 0.02204 0.02209 0.02260 0.02284 0.02329 0.02977 0.03167 0.03484 0.04026 0.04077 0.04102 0.04196 0.04260 0.04402 0.04537 0.04634 0.04678 0.04770 0.04944 0.04953 0.04994 0.05074 0.05084 0.05141 0.05312 0.05363 0.05430 0.05623 0.05663 0.05682 0.05819 0.05852 0.05956 0.05990 0.06031 0.06183 0.06602 0.06841 0.06923 0.07288 0.07324 0.07914 0.08010 0.08112 0.08146 0.08323 0.08377 0.08644 0.08972 0.09067 0.09186 0.09233 0.09284 0.09339 0.09518 0.09693 0.10339 0.10381 0.11919 0.11998 0.12317 0.12807 0.13049 0.13495 0.14819 0.15484 0.15744 0.15923 0.15987 0.15996 0.16001 0.16001 0.16021 0.16058 0.16235 0.16455 0.17235 0.17762 0.19168 0.19454 0.20385 0.21505 0.21990 0.21991 0.22502 0.23115 0.23875 0.24874 0.25839 0.26152 0.26916 0.27213 0.27666 0.28160 0.28827 0.28909 0.29102 0.29318 0.29484 0.30032 0.30177 0.30912 0.32061 0.32859 0.33126 0.33678 0.33763 0.33811 0.33862 0.33882 0.33910 0.33917 0.33934 0.33956 0.33970 0.33985 0.34000 0.34013 0.34038 0.34042 0.34072 0.34092 0.34116 0.34127 0.34177 0.34192 0.34203 0.34231 0.34296 0.34414 0.34444 0.34476 0.34672 0.34735 0.34849 0.35066 0.35258 0.35264 0.35270 0.35276 0.35303 0.35487 0.37339 0.38045 0.38291 0.41262 0.42349 0.42939 0.46303 0.46660 0.47385 0.47692 RFO step: Lambda=-3.47629082D-08. 1 2 0.00139045 0.00000098 0.00000038 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 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 2.82433 2.82147 2.79751 2.80597 2.80734 2.79625 2.83361 2.80801 2.81268 2.94871 2.92317 2.09378 2.94591 2.92160 2.09391 2.93258 2.09704 2.09356 2.93225 2.09344 2.09726 2.09330 2.11695 2.11721 2.08910 2.09415 2.08407 2.94795 2.10262 2.09171 2.91042 2.11948 2.88422 2.11940 2.09687 2.91847 2.12394 2.08237 2.91373 2.12442 2.08822 2.09112 2.08631 2.08745 2.91958 2.09280 2.09301 2.91928 2.09230 2.09281 2.09119 2.09797 2.68002 2.67658 2.66806 2.07082 2.67285 2.07404 2.67495 2.07169 2.67112 2.07136 2.07110 1.89689 2.01693 2.02629 1.95462 1.95145 1.96200 2.02407 1.94088 1.91680 1.95700 1.87498 1.88330 1.99388 1.89010 1.85935 1.95426 1.87642 1.87628 1.99982 1.89149 1.85967 1.97218 1.88713 1.91313 1.90842 1.92282 1.85621 1.96801 1.91805 1.87941 1.92159 1.91064 1.86270 1.95604 1.89050 1.94237 1.91839 1.87084 1.88456 1.95866 1.93212 1.89299 1.87392 1.92199 1.88288 1.94902 1.91555 1.89840 1.91646 1.89978 1.88328 1.94782 1.97669 1.89310 1.91269 1.87761 1.85068 1.90286 1.99264 1.91524 1.89613 1.88415 1.86981 1.98291 1.95024 1.86599 1.90238 1.90108 1.85610 1.93295 1.94409 1.90553 1.89865 1.90664 1.87479 1.94878 1.92611 1.90573 1.90209 1.91464 1.86459 1.93815 1.97165 1.87419 1.89675 1.89266 1.88826 1.94008 1.89268 1.90643 1.91120 1.93227 1.87977 1.92900 1.89768 1.91016 1.91357 1.93201 1.88046 1.91638 1.93174 1.90750 1.93255 1.90775 1.86707 2.10643 2.10367 2.07230 2.10591 2.06846 2.10877 2.10832 2.08455 2.09032 2.09855 2.09185 2.09278 2.09566 2.09242 2.09508 2.08561 2.09891 2.09865 -1.06370 1.14088 3.13948 1.25010 -2.82851 -0.82991 1.07380 -1.13755 -3.13379 -1.23504 2.83679 0.84056 1.46009 -0.70830 -2.75767 -2.57112 1.54367 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0.00004 0.00004 -0.00020 -0.00023 -0.00003 -0.00006 -0.00001 -0.00004 -0.00001 -0.00004 -0.00001 0.00002 0.00002 0.00004 -0.00003 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00002 0.00002 2.82447 2.82163 2.79762 2.80595 2.80735 2.79623 2.83375 2.80804 2.81270 2.94857 2.92324 2.09377 2.94579 2.92164 2.09393 2.93258 2.09707 2.09358 2.93224 2.09346 2.09727 2.09329 2.11698 2.11722 2.08912 2.09420 2.08407 2.94793 2.10262 2.09173 2.91043 2.11950 2.88433 2.11942 2.09688 2.91845 2.12391 2.08239 2.91383 2.12441 2.08821 2.09110 2.08634 2.08746 2.91957 2.09280 2.09303 2.91929 2.09229 2.09284 2.09120 2.09798 2.67998 2.67658 2.66810 2.07081 2.67285 2.07405 2.67493 2.07170 2.67114 2.07137 2.07111 1.89676 2.01691 2.02605 1.95456 1.95151 1.96191 2.02378 1.94092 1.91674 1.95710 1.87493 1.88327 1.99389 1.89013 1.85928 1.95432 1.87640 1.87618 1.99984 1.89160 1.85960 1.97224 1.88725 1.91307 1.90839 1.92281 1.85611 1.96806 1.91804 1.87949 1.92159 1.91062 1.86259 1.95607 1.89053 1.94238 1.91839 1.87073 1.88459 1.95872 1.93208 1.89301 1.87395 1.92190 1.88289 1.94908 1.91554 1.89841 1.91647 1.89986 1.88314 1.94786 1.97663 1.89305 1.91281 1.87754 1.85070 1.90292 1.99254 1.91514 1.89612 1.88428 1.86984 1.98301 1.95018 1.86608 1.90236 1.90098 1.85609 1.93301 1.94401 1.90546 1.89874 1.90658 1.87483 1.94876 1.92615 1.90579 1.90208 1.91453 1.86463 1.93816 1.97169 1.87415 1.89673 1.89271 1.88822 1.94011 1.89265 1.90639 1.91124 1.93227 1.87977 1.92908 1.89761 1.91014 1.91360 1.93199 1.88047 1.91640 1.93174 1.90747 1.93251 1.90777 1.86711 2.10644 2.10364 2.07232 2.10590 2.06842 2.10881 2.10830 2.08460 2.09028 2.09855 2.09184 2.09279 2.09567 2.09243 2.09506 2.08560 2.09893 2.09864 -1.06364 1.14099 3.13946 1.24968 -2.82888 -0.83040 1.07379 -1.13761 -3.13369 -1.23469 2.83710 0.84102 1.45940 -0.70914 -2.75846 -2.57226 1.54238 -0.50694 0.89679 3.01616 -1.19786 3.11664 -1.04717 1.02199 -0.89402 1.19940 -3.02121 -3.10827 -1.01485 1.04773 2.87744 -1.24439 0.77973 -1.18986 0.97149 2.99562 -2.71013 -0.58626 1.51270 1.36702 -2.79229 -0.69333 3.01508 -1.15245 0.91508 -1.04995 1.06571 3.13324 -2.96412 1.20069 -0.84393 1.05527 -1.06311 -3.10774 0.93497 -1.17991 3.08679 -1.20354 2.96476 0.94828 3.01103 0.89614 -1.12034 -1.01290 -3.11619 1.12305 1.16978 -0.93350 -2.97745 -3.02735 1.15255 -0.89140 -0.95429 -3.10525 1.15542 1.18856 -0.96241 -2.98492 -3.02086 1.11136 -0.91115 1.00681 -1.12012 3.11743 -1.17756 2.97869 0.93306 3.01394 0.88701 -1.15863 -0.77845 -2.90797 1.31865 1.32442 -0.80511 -2.86167 -2.92487 1.22879 -0.82777 0.78708 2.91607 -1.30917 2.93608 -1.21812 0.83982 -1.30476 0.82423 2.88218 -2.82163 1.28021 -0.74195 -0.61766 -2.79901 1.46201 1.38698 -0.79437 -2.81653 -0.92697 1.20922 -2.99350 1.20064 -2.94635 -0.86589 -3.05107 -0.91489 1.16558 -0.72516 2.45976 -2.91227 0.27265 1.35270 -1.74556 1.00559 -1.09632 -3.14036 -1.13659 3.04470 1.00065 3.10492 1.00301 -1.04103 -0.99865 1.10257 -3.13081 1.13362 -3.04834 -0.99854 -3.11376 -1.01254 1.03726 -0.93424 -3.07302 1.15824 1.15665 -0.98213 -3.03406 -3.05644 1.08797 -0.96396 0.92400 3.06232 -1.16829 -1.16763 0.97069 3.02326 3.04329 -1.10157 0.95100 -3.09499 0.05714 0.00404 -3.12701 3.09140 -0.05260 -0.00770 3.13148 0.00201 -3.14135 3.13281 -0.01055 0.00533 3.14108 -3.13385 0.00190 -0.00446 3.14099 3.13891 0.00116 0.00082 3.13856 -3.13492 0.00282 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000006 0.005555 0.001390 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.221002e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 4 5 11 8 9 13 12 14 15 6 8 26 7 9 27 10 28 29 10 30 31 32 33 34 35 36 37 12 38 39 16 40 20 41 42 17 43 44 18 45 46 47 48 49 19 50 51 19 52 53 54 55 21 22 23 56 24 57 25 58 25 59 60 1.4946 1.4931 1.4804 1.4849 1.4856 1.4797 1.4995 1.4859 1.4884 1.5604 1.5469 1.108 1.5589 1.546 1.1081 1.5519 1.1097 1.1079 1.5517 1.1078 1.1098 1.1077 1.1202 1.1204 1.1055 1.1082 1.1028 1.56 1.1127 1.1069 1.5401 1.1216 1.5263 1.1215 1.1096 1.5444 1.1239 1.1019 1.5419 1.1242 1.105 1.1066 1.104 1.1046 1.545 1.1075 1.1076 1.5448 1.1072 1.1075 1.1066 1.1102 1.4182 1.4164 1.4119 1.0958 1.4144 1.0975 1.4155 1.0963 1.4135 1.0961 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 4 4 5 8 8 9 12 12 14 1 1 1 6 6 8 1 1 1 7 7 9 4 4 4 10 10 28 5 5 5 10 10 30 2 2 2 4 4 32 2 2 2 5 5 34 6 6 6 7 7 36 1 1 1 12 12 38 3 3 3 11 11 16 2 2 2 20 20 41 3 3 3 17 17 43 3 3 3 18 18 45 12 12 12 47 47 48 14 14 14 19 19 50 15 15 15 19 19 52 17 17 17 18 18 54 13 13 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 5 11 11 9 13 13 14 15 15 6 8 26 8 26 26 7 9 27 9 27 27 10 28 29 28 29 29 10 30 31 30 31 31 4 32 33 32 33 33 5 34 35 34 35 35 7 36 37 36 37 37 12 38 39 38 39 39 11 16 40 16 40 40 20 41 42 41 42 42 17 43 44 43 44 44 18 45 46 45 46 46 47 48 49 48 49 49 19 50 51 50 51 51 19 52 53 52 53 53 18 54 55 54 55 55 21 22 22 23 56 56 24 57 57 25 58 58 25 59 59 24 60 60 108.6839 115.5614 116.0978 111.9914 111.81 112.4144 115.9709 111.2041 109.8248 112.128 107.4285 107.9052 114.241 108.2946 106.5331 111.9709 107.5111 107.5028 114.5812 108.3742 106.5514 112.9974 108.1247 109.6145 109.3443 110.1693 106.3529 112.7588 109.896 107.6822 110.0987 109.4716 106.7247 112.0729 108.3176 111.2897 109.9156 107.1911 107.9772 112.2227 110.7024 108.4601 107.3676 110.1218 107.8813 111.6707 109.7531 108.7704 109.8053 108.8496 107.9041 111.6017 113.256 108.4666 109.589 107.579 106.0364 109.026 114.1697 109.7351 108.6405 107.9539 107.1321 113.6124 111.7404 106.9135 108.9984 108.924 106.3469 110.7496 111.3882 109.1787 108.7845 109.2424 107.4178 111.6568 110.3579 109.1902 108.9816 109.7008 106.8334 111.048 112.9673 107.3831 108.676 108.4413 108.1893 111.1582 108.4427 109.2302 109.5035 110.711 107.7028 110.5234 108.7292 109.4438 109.6398 110.6962 107.7424 109.8006 110.6805 109.2917 110.7271 109.3062 106.9754 120.6897 120.5313 118.7339 120.6597 118.5141 120.8234 120.7976 119.4359 119.7664 120.2379 119.8544 119.9076 120.0726 119.8871 120.0394 119.4967 120.2588 120.2441 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 11 11 11 4 4 4 11 11 11 4 4 4 5 5 5 9 9 9 13 13 13 8 8 8 13 13 13 8 8 8 9 9 9 14 14 14 15 15 15 12 12 12 15 15 15 12 12 12 14 14 14 1 1 1 8 8 8 26 26 26 1 1 1 6 6 6 26 26 26 1 1 1 9 9 9 27 27 27 1 1 1 7 7 7 27 27 27 4 4 4 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 1 1 1 38 38 38 39 39 39 3 3 3 11 11 11 40 40 40 2 2 41 41 42 42 3 3 3 43 43 43 44 44 44 3 3 3 45 45 45 46 46 46 14 14 14 50 50 50 51 51 51 15 15 15 52 52 52 53 53 53 13 13 22 22 13 13 21 21 20 20 56 56 20 20 57 57 21 21 58 58 22 22 59 1 1 1 1 1 1 1 1 1 1 1 1 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 4 4 4 4 4 4 5 5 5 5 5 5 11 11 11 11 11 11 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 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 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 6 8 26 6 8 26 7 9 27 7 9 27 12 38 39 12 38 39 4 32 33 4 32 33 5 34 35 5 34 35 20 41 42 20 41 42 11 16 40 11 16 40 17 43 44 17 43 44 18 45 46 18 45 46 10 28 29 10 28 29 10 28 29 2 32 33 2 32 33 2 32 33 10 30 31 10 30 31 10 30 31 2 34 35 2 34 35 2 34 35 7 36 37 7 36 37 7 36 37 6 36 37 6 36 37 6 36 37 3 16 40 3 16 40 3 16 40 47 48 49 47 48 49 47 48 49 21 22 21 22 21 22 19 50 51 19 50 51 19 50 51 19 52 53 19 52 53 19 52 53 18 54 55 18 54 55 18 54 55 17 54 55 17 54 55 17 54 55 23 56 23 56 24 57 24 57 25 58 25 58 25 59 25 59 24 60 24 60 23 60 23 -60.9456 65.3676 179.8788 71.6253 -162.0615 -47.5503 61.5243 -65.1771 -179.5527 -70.7625 162.5361 48.1604 83.657 -40.5826 -158.0031 -147.3144 88.4459 -28.9746 51.3809 172.81 -68.6397 178.5766 -59.9943 58.556 -51.2249 68.7162 -173.1064 -178.0951 -58.154 60.0234 164.8982 -71.2661 44.7077 -68.1345 55.7012 171.675 -155.243 -33.5517 86.7151 78.3435 -159.9652 -39.6984 172.7416 -66.047 52.4163 -60.154 61.0575 179.5207 -169.8073 68.8186 -48.3238 60.4628 -60.9113 -178.0537 53.5776 -67.5909 176.8684 -68.9491 169.8825 54.3418 172.5241 51.3557 -64.185 -58.0259 -178.5319 64.3573 67.0271 -53.4789 -170.5897 -173.4503 66.0436 -51.0671 -54.6775 -177.9168 66.1964 68.0972 -55.1421 -171.029 -173.0844 63.6763 -52.2105 57.6832 -64.1804 178.612 -67.4683 170.668 53.4604 172.6926 50.8289 -66.3787 -44.6167 -166.6275 75.5306 75.8584 -46.1523 -163.9942 -167.6001 70.3892 -47.4527 45.1079 167.0887 -74.993 168.2345 -69.7848 48.1336 -74.7392 47.2416 165.1599 -161.626 73.3864 -42.469 -35.3507 -160.3383 83.8064 79.5045 -45.483 -161.3384 -53.1546 69.2394 -171.5558 68.7487 -168.8573 -49.6524 -174.8661 -52.4721 66.7327 -41.6105 140.8622 -166.9236 15.5491 77.4364 -100.0909 57.6168 -62.8109 -179.9282 -65.1201 174.4523 57.335 177.9041 57.4765 -59.6408 -57.2217 63.1677 -179.3853 64.9468 -174.6638 -57.2168 -178.4091 -58.0198 59.4273 -53.5378 -176.0832 66.3511 66.2611 -56.2844 -173.8501 -175.1325 62.3221 -55.2436 52.9502 175.468 -66.9298 -66.8929 55.6249 173.227 174.3757 -63.1065 54.4956 -177.3422 3.2621 0.2289 -179.1668 177.1358 -3.001 -0.4392 179.4239 0.1154 -179.9839 179.4971 -0.6023 0.3056 179.9696 -179.5571 0.1069 -0.2534 179.9674 179.846 0.0668 0.0449 179.8241 -179.6186 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.2554999999998 AuxInfo=1/0/N:16,25,19,23,24,17,18,10,21,22,6,7,14,15,11,13,8,9,12,20,4,5,2,3,1/E:(4,5)(6,7)(9,10)(11,12)(13,14)(17,18)(21,22)/CRV:2.3,4.3,5.3,9.3,10.3,20.3/rA:60NNNCCCCCCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s4;s5;s2s4;s2s5;s6s7;s1;s3s11;s2;s3;s3;s12;s14;s15;s17s18;s13;s20;s20;s21;s22;s23s24;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7126920 0.0818300 0.0799349 -9.91199 -9.90893 -9.90334 -9.90047 -9.90045 -9.90033 -9.89873 -9.89758 -9.89674 -9.89653 -9.89620 -9.89408 -9.89386 -9.87757 -9.87717 -9.87670 -9.87551 -9.87455 -9.86960 -9.86464 -0.86465 -0.84752 -0.82630 -0.78068 -0.72779 -0.70806 -0.70326 -0.69341 -0.67888 -0.67572 -0.66778 -0.63885 -0.61258 -0.60496 -0.58033 -0.56393 -0.54983 -0.54647 -0.54326 -0.52984 -0.51384 -0.50577 -0.48600 -0.46436 -0.45348 -0.44408 -0.43583 -0.42210 -0.41520 -0.41213 -0.40628 -0.40196 -0.40024 -0.39526 -0.38743 -0.38406 -0.37521 -0.37329 -0.36859 -0.36784 -0.36598 -0.36216 -0.35538 -0.34843 -0.34647 -0.32916 -0.32278 -0.32168 -0.31286 -0.31196 -0.30454 -0.30132 -0.29754 -0.29620 -0.29281 -0.29186 -0.28484 -0.28251 -0.27750 -0.27177 -0.26246 -0.25759 -0.25519 -0.24985 -0.22378 -0.21879 -0.15957 -0.15458 -0.14392 -0.02964 -0.02917 0.07191 0.08064 0.08956 0.09354 0.09540 0.09614 0.10271 0.10816 0.11297 0.11530 0.11704 0.12257 0.12416 0.12786 0.13021 0.13413 0.13712 0.14077 0.14383 0.14597 0.14945 0.15086 0.15321 0.15737 0.16425 0.16506 0.17101 0.17309 0.17758 0.17872 0.18185 0.18580 0.19109 0.19321 0.19389 0.19425 0.19686 0.20611 0.20815 0.20879 0.21240 0.21455 0.22136 0.22385 0.22572 0.22811 0.22959 0.23282 0.23709 0.24023 0.24484 0.24841 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-0.04272 -0.02188 -0.00485 -0.00490 0.11020 -0.02303 -0.00095 -0.01810 -0.07178 0.00151 -0.01894 -0.02877 0.03900 0.02538 -0.01801 0.03144 0.06177 -0.01530 0.01509 0.01154 -0.00339 0.02782 -0.00289 -0.01265 -0.05069 -0.00505 0.01070 -0.00394 0.01882 -0.00792 0.00176 0.01090 0.06838 0.04864 0.02730 -0.00057 0.09075 0.02261 -0.01301 -0.07658 -0.02379 -0.00598 0.00190 -0.00984 -0.00011 -0.00473 -0.00290 0.00353 0.00659 -0.00916 -0.02738 -0.01097 -0.02134 -0.02271 0.00297 0.01995 0.03765 0.00038 0.00197 0.00457 0.00885 0.01152 -0.00914 -0.00135 0.03928 0.00357 -0.01226 0.08846 -0.02108 -0.03383 -0.03783 0.02571 -0.02769 -0.06532 0.05500 -0.08569 -0.01441 -0.04739 0.05889 -0.04862 -0.00301 -0.01147 0.09783 0.02954 0.01538 -0.03186 0.03178 0.04167 -0.00222 -0.02986 0.02529 -0.00367 -0.00105 -0.06453 0.15631 -0.07114 -0.10163 -0.01201 -0.02820 0.02666 -0.02907 0.06777 -0.01411 0.02553 -0.02799 -0.05674 -0.00927 -0.00733 0.00492 -0.02312 0.05160 -0.03548 0.06582 -0.39613 0.26347 0.13902 -0.01560 -0.62430 0.29962 0.24623 -0.12788 -0.17211 0.20534 0.03813 0.19158 0.10970 -0.27216 0.30428 -0.09491 -0.16089 -0.01489 -0.44619 0.33025 0.43173 -0.10769 -0.51707 -0.05496 0.08570 -0.09808 -0.05614 -0.00004 0.16701 -0.06816 0.02315 0.15420 0.40679 0.44370 0.30518 -0.00193 -0.02166 -0.06139 0.07749 0.02051 -0.00327 -0.00487 0.01130 0.00072 0.00011 -0.00014 -0.00137 0.00351 0.00490 0.00517 -0.00175 0.00008 -0.00014 0.00161 0.00092 -0.00069 0.00140 -0.00023 0.00054 0.00159 0.01180 -0.00134 0.00006 0.00076 -0.00026 -0.00001 -0.00003 -0.00006 0.00003 -0.00002 0.00092 -0.00011 -0.00086 -0.00002 0.00000 0.00010 -0.00003 0.00348 0.00073 -0.00010 -0.00042 -0.00036 -0.00001 0.00000 0.00000 0.00000 0.00016 -0.00007 0.00001 -0.00175 0.00133 -0.00360 -0.00572 -0.00005 -0.00067 -0.00035 0.00326 -0.00020 0.00080 -0.00205 0.00478 -0.00242 -0.00683 -0.00388 -0.00219 0.00178 0.00068 0.00256 -0.00641 0.00983 -0.00460 0.00129 -0.04288 -0.05905 0.00443 -0.00029 -0.01273 0.00470 0.03780 0.03079 0.00781 -0.00569 0.00934 -0.02394 -0.01323 0.02620 0.00785 0.05348 -0.05788 0.00913 0.03322 -0.00700 -0.11962 0.02692 0.01904 0.00934 0.00016 -0.01615 0.09404 -0.02229 0.01389 -0.00807 0.03167 0.05134 -0.00431 -0.05564 -0.08016 0.00233 0.01039 -0.00638 -0.00722 0.00159 0.01618 -0.00209 -0.00154 -0.00247 0.00167 0.00452 -0.00112 -0.00354 -0.00004 0.02742 -0.12849 0.26711 0.30475 -0.45071 -0.06911 0.04613 0.01824 -0.01869 0.15533 0.29396 -0.13355 -0.02738 -0.16905 -0.09827 -0.49919 -0.04941 -0.22333 0.07518 -0.35160 0.22917 -0.13346 0.30246 -0.13923 -0.14845 -0.04620 0.17943 0.01169 -0.07160 -0.10273 0.15165 -0.03403 0.05508 0.00046 0.00238 0.01313 0.12500 0.07482 -0.11316 -0.19043 -0.06743 -0.19247 -0.32857 0.26640 -0.33143 -0.53387 -0.40118 -0.21556 -0.10249 -0.03519 0.79084 -0.05449 -0.08247 -0.24397 -0.52651 0.01675 -0.01936 0.05596 -0.02745 0.11473 0.05377 0.05547 -0.35526 -0.15594 -0.37373 0.12450 -0.31068 0.38934 -0.33194 0.20472 -0.26910 -0.02468 0.07773 -0.02969 -0.01388 -0.24280 0.23302 0.32921 2.09150 1.54419 0.66326 0.27099 1.47654 0.27514 -0.13621 -0.74850 -0.23441 -0.05400 0.14622 -0.00057 -0.00866 -0.14535 0.20423 -0.03527 0.09304 -0.07599 -0.06509 -0.21396 0.00486 -0.07779 0.09579 -0.00864 0.16087 -0.06163 -0.00763 0.01969 0.05779 0.06266 -0.05456 -0.23699 -0.44374 -0.00367 -0.06845 1.62051 -0.73659 -0.81592 -0.64946 0.68141 -0.72716 -2.18641 2.21956 0.35877 0.03064 -0.66544 0.80496 -0.44892 0.27047 -0.02810 0.45039 0.16354 -0.08156 -0.24488 0.07932 -0.07856 -0.08601 -0.06772 0.08653 0.02864 -0.05947 -0.04785 -0.64899 0.50281 -0.14356 -0.53058 -0.34816 0.00796 -0.03206 -0.18700 0.39001 -0.14410 -0.48920 -0.04665 -0.26155 0.09369 0.28445 0.03689 -0.29771 -0.04982 -0.12062 1.17890 -0.81687 -0.31245 0.04628 1.61450 -0.75779 -0.67809 0.58393 0.28810 -0.33541 -0.10180 -0.58866 -0.26794 0.69846 -0.94058 0.30284 0.54253 0.03905 1.62505 -1.19848 -1.52109 0.40901 2.07075 0.16422 -0.45216 0.46029 0.16402 -0.21600 -0.65952 0.13914 -0.37482 -0.53235 -1.14281 -1.30683 -1.06114 0.01483 0.13996 0.22993 -0.24947 -0.09668 0.02994 0.04670 -0.11134 -0.00706 -0.00301 0.00816 0.01371 -0.02922 -0.03715 -0.03280 -0.00192 0.00709 -0.01347 -0.04629 -0.02399 0.01327 -0.02498 0.00376 -0.01407 -0.01798 -0.02527 0.01439 0.00108 -0.00159 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 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 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 59 H 1S 2S 60 H 1S 2S 1 0.4381 -0.4112 -0.7486 0.9599 -150.2749 -152.9452 -148.2810 1.6284 -5.3023 -0.9869 0.2255 -2.4449 2.2194 1.6284 -5.3023 -0.9869 -60.3180 1.7884 5.4823 -14.0264 -34.8561 5.1848 -47.5025 3.5352 0.9576 -12.0350 -15961.5423 -1438.6896 -949.7022 366.1433 -173.9051 -1.3615 6.6118 -7.4028 9.2771 -2918.0748 -2760.4192 -404.3728 23.5835 10.0969 -10.4917 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.2554999999998 AuxInfo=1/0/N:16,25,19,23,24,17,18,10,21,22,6,7,14,15,11,13,8,9,12,20,4,5,2,3,1/E:(4,5)(6,7)(9,10)(11,12)(13,14)(17,18)(21,22)/CRV:2.3,4.3,5.3,9.3,10.3,20.3/rA:60NNNCCCCCCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s4;s5;s2s4;s2s5;s6s7;s1;s3s11;s2;s3;s3;s12;s14;s15;s17s18;s13;s20;s20;s21;s22;s23s24;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6910055 0.0782005 0.0752082 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= 295 295 296 298 300 MxSgAt= 60 MxSgA2= 60. 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 24310 NPrTT= 120925 LenC2= 19825 LenP2D= 60259. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 1.02D-03 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 291 293 293 295 295 MxSgAt= 60 MxSgA2= 60. 1 Closed 1 0 1 -1021.61237701225 -1021.76372480319 -0.151347790938 -1022.09872974541 -0.335004942215 -1022.10293103691 -0.004201291501 -1022.11038136188 -0.007450324977 -1022.11067032318 -0.000288961296 -1022.11073378238 -0.000063459204 -1022.11070524202 0.000028540368 -1022.11070585904 -0.000000617023 -1022.11070594165 -0.000000082608 -1022.11070616248 -0.000000220836 -1022.11070618076 -0.000000018274 -1022.11070618170 -0.000000000938 -1022.11070618176 -0.000000000061 -1022.11070618170 0.000000000060 -1022.11070618 15 1.018275343511e+03 -6.965297819129e+03 2.629616648395e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1335818750. IVT= 330350 IEndB= 330350 NGot= 2818572288 MDV= 1499291459 LenX= 1499291459 LenY= 1499188618 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 51360 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.72365023e-01 -1.61764048e-01 -2.94516435e-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 56 57 58 59 60 7 7 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 1 1 1 1 0.003176710 0.016934316 0.000705128 0.003047808 -0.010554147 -0.001494561 0.004593580 -0.003531013 0.009456729 -0.023173958 0.002696723 -0.008928994 -0.011146659 0.005210022 -0.006416062 0.002758530 -0.001434051 -0.005741162 -0.002577243 -0.005919094 0.004522972 0.003351015 -0.007991889 -0.002409137 0.009558846 -0.014149993 0.005480671 -0.007943120 -0.003782758 -0.004498823 -0.005797411 0.007885613 -0.001075132 0.000669101 0.007682815 0.016112276 -0.008216136 -0.001953679 -0.007208910 0.017526777 0.000817087 0.013171608 0.017783580 -0.008959385 0.014905397 -0.015003317 0.009155287 -0.003281949 0.003609110 -0.003167528 -0.001731078 0.006195779 -0.000544640 -0.003082721 0.005348127 -0.002095384 0.001442934 0.019514542 0.014638833 -0.012477261 -0.006679177 -0.009418415 -0.007768477 -0.006467565 0.004717638 0.013358222 -0.006512083 -0.008907493 -0.006747225 -0.003438650 0.002687542 0.012282233 -0.010526159 -0.005926520 0.006061342 0.008039990 0.003737109 0.002017997 0.002533345 0.002513626 0.005807174 0.009029102 -0.000832481 0.000250423 -0.000750284 0.001434532 -0.007169832 -0.005289935 -0.001966685 0.004224708 0.007043582 -0.001869062 0.004574745 -0.003159863 -0.001273323 -0.006600850 0.005071170 0.012667639 0.004024728 0.002284728 0.011338824 0.006879027 -0.008667052 -0.000848982 -0.000720801 0.003743458 -0.007576827 -0.001073646 -0.004750306 0.004462274 -0.000144585 0.010107197 -0.012971037 -0.001523429 0.001985211 0.002560146 0.005291616 -0.005784464 -0.003545295 -0.015699085 0.002403960 0.013534608 0.007151642 0.003145978 -0.001434281 -0.006839811 -0.000863132 -0.001543153 -0.015863140 -0.008436758 0.003689374 0.000761873 -0.001783364 -0.003408313 -0.015422382 -0.010649347 0.003037158 0.001044350 0.003667005 -0.001441999 0.004795247 0.004955121 0.001916226 -0.002619949 -0.008060177 -0.002384552 0.000702335 -0.001655466 0.001882481 0.006112158 0.004250882 0.005445577 -0.003922643 -0.001767759 0.001861071 0.006072552 -0.001010087 -0.007736888 -0.001519362 0.007238425 -0.002535448 0.001725686 0.000556174 -0.001760083 -0.008110177 0.003722663 0.000070350 -0.005867182 0.004902170 0.004807979 0.001061848 -0.004141434 -0.004408779 -0.003407518 -0.001947388 0.001386819 0.006484216 -0.005615368 -0.002898488 0.002884051 0.023173958 0.007113472 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1022.14187913600 -1022.14189708348 -0.000017947481 -1022.14189702321 0.000000060269 -1022.14189715855 -0.000000135339 -1022.14189716112 -0.000000002578 -1022.14189716324 -0.000000002117 -1022.14189716334 -0.000000000096 -1022.14189716330 0.000000000033 -1022.14189716 8 1.016627673736e+03 -6.874579772191e+03 2.585287341043e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1335818750. IVT= 330350 IEndB= 330350 NGot= 2818572288 MDV= 1499291459 LenX= 1499291459 LenY= 1499188618 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 51360 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -13.983964 -13.976492 -13.975628 -9.920068 -9.919616 -9.918235 -9.915997 -9.911406 -9.908425 -9.907557 -9.906350 -9.905667 -9.904822 -9.902361 -9.901426 -9.901125 -9.899994 -9.895877 -9.884457 -9.883741 -9.883163 -9.882573 -9.880829 -9.877278 -9.871858 -0.854297 -0.830222 -0.815112 -0.769263 -0.720784 -0.701622 -0.699159 -0.688187 -0.670242 -0.668273 -0.666658 -0.633849 -0.610273 -0.599632 -0.575647 -0.556801 -0.545876 -0.542430 -0.540273 -0.527511 -0.510563 -0.502058 -0.480565 -0.459614 -0.449618 -0.439952 -0.432046 -0.419982 -0.411615 -0.404346 -0.402132 -0.398718 -0.391219 -0.388307 -0.385589 -0.381793 -0.369839 -0.368338 -0.366292 -0.363208 -0.360198 -0.358641 -0.351726 -0.349388 -0.340425 -0.336840 -0.326567 -0.316796 -0.314402 -0.309590 -0.306396 -0.300092 -0.295128 -0.294363 -0.292583 -0.288299 -0.285169 -0.283231 -0.280124 -0.273089 -0.263795 -0.261439 -0.259053 -0.254935 -0.220935 -0.214148 -0.160106 -0.154160 -0.148999 -0.034350 -0.032398 0.067436 0.080222 0.086085 0.089164 0.090057 0.097357 0.100650 0.102007 0.106100 0.106590 0.109443 0.113676 0.117266 0.120288 0.125139 0.127424 0.130685 0.134839 0.137559 0.142563 0.144337 0.145970 0.149496 0.155107 0.155955 0.157087 0.162764 0.163798 0.166311 0.171068 0.175058 0.180423 0.181801 0.185311 0.186261 0.189022 0.190968 0.195376 0.198930 0.203082 0.205473 0.205879 0.212587 0.215919 0.216962 0.220353 0.223153 0.226276 0.229591 0.232869 0.235910 0.239014 0.242260 0.248550 0.249813 0.255523 0.261882 0.268332 0.275771 0.278501 0.287537 0.288682 0.292198 0.296142 0.301326 0.302582 0.307227 0.308435 0.318679 0.321265 0.328785 0.331219 0.340831 0.342187 0.345572 0.352226 0.356400 0.363304 0.365234 0.370261 0.374435 0.375797 0.378315 0.388654 0.392752 0.396204 0.400034 0.404593 0.408405 0.412751 0.416837 0.421771 0.425636 0.434536 0.436737 0.440823 0.443207 0.450531 0.452009 0.457552 0.461242 0.467318 0.478592 0.479030 0.483022 0.498121 0.503090 0.508153 0.512839 0.520447 0.531098 0.539753 0.541346 0.548213 0.562315 0.568547 0.574830 0.597607 0.602348 0.610801 0.622380 0.634468 0.647568 0.657951 0.671783 0.682086 0.697928 0.726219 0.734333 0.753969 0.771083 0.781192 0.830953 0.846180 0.847682 0.872352 0.874890 0.882740 0.897320 0.904627 0.913520 0.916751 0.922768 0.935639 0.940789 0.958954 0.967425 0.971696 0.976490 0.982611 0.990691 0.999441 1.009860 1.017680 1.026137 1.032008 1.045440 1.048465 1.058205 1.078235 1.079413 1.092241 1.101080 1.110548 1.113419 1.120692 1.131604 1.132774 1.143418 1.148208 1.156727 1.164827 1.170265 1.183728 1.191787 1.193377 1.200866 1.213814 1.219495 1.228670 1.246024 1.257270 1.272601 1.274994 1.301015 1.319482 1.355361 1.360250 1.395135 1.415974 1.428947 1.449517 1.482146 1.496624 1.517243 1.575189 1.604311 1.643618 1.652701 22.337183 22.482346 22.497389 22.545296 22.561157 22.562362 22.578665 22.596414 22.599837 22.617267 22.636596 22.649728 22.666124 22.675211 22.680637 22.682249 22.688554 22.691160 22.703280 22.705949 22.719435 22.787648 31.560323 31.576845 31.583911 22.048814 22.049111 22.048439 15.957096 15.958275 15.958560 15.959298 15.957323 15.955195 15.957947 15.957059 15.958338 15.957109 15.955951 15.955841 15.956304 15.954975 15.954304 15.958598 15.957629 15.957772 15.957649 15.957711 15.958003 15.956040 1.617183 1.673127 1.763193 1.505964 1.368747 1.464018 1.439276 1.535928 1.421250 1.583063 1.540754 1.525520 1.445857 1.506389 1.489016 1.477703 1.412813 1.424428 1.426152 1.445249 1.406560 1.408157 1.170079 1.032596 1.096612 1.137058 1.137251 1.134356 1.183900 1.195700 1.163027 1.179820 1.160304 1.145900 1.105231 1.208178 1.162075 1.118161 1.164052 1.105803 1.169036 1.209415 1.253780 1.232704 1.132274 1.148087 1.201771 1.298150 1.143652 1.218262 1.182091 1.262390 1.248011 1.323843 1.339858 1.227452 1.294407 1.373289 1.264533 1.125865 1.385804 1.385947 1.379337 1.401680 1.128695 1.192036 1.692315 1.682765 1.732598 1.367379 1.398350 1.201061 1.277255 1.213167 1.147111 1.105166 1.113869 1.317045 1.322127 1.356227 1.267694 1.137337 1.175317 1.226260 1.185613 1.166395 1.226787 1.105836 1.322077 1.184605 1.323826 1.189317 1.236019 1.179508 1.390640 1.221932 1.189359 1.345508 1.328252 1.241111 1.326892 1.319306 1.295138 1.216642 1.190029 1.305627 1.323742 1.406228 1.408817 1.292985 1.379866 1.419016 1.296855 1.469940 1.493586 1.360453 1.445449 1.265190 1.317527 1.457339 1.371340 1.421100 1.240758 1.214099 1.451756 1.329289 1.488016 1.448780 1.571152 1.268646 1.306293 1.417577 1.271819 1.437445 1.484317 1.454308 1.464013 1.589545 1.694310 1.536124 1.629520 1.585354 1.668497 1.623996 1.648493 1.795685 1.792831 1.703369 1.809277 1.832829 1.732985 1.703347 2.183289 1.862636 1.734585 1.760813 1.925196 1.782785 1.928461 1.806726 1.950240 2.104097 2.140054 2.194589 2.491923 2.216954 1.996627 1.975270 2.395331 1.925849 2.281490 2.140129 1.920787 2.096236 2.142784 2.194056 2.185794 1.980453 2.314789 2.114890 2.182449 2.107893 2.110634 1.840002 1.942798 2.099071 1.985105 2.106031 2.118436 2.065652 2.057786 2.557768 2.324386 2.350636 2.024100 2.003043 2.001756 2.103756 2.620241 1.899028 2.280966 2.135188 2.191906 2.682848 2.639294 2.633053 2.574398 2.585356 2.718835 2.757364 2.806442 2.855778 2.867832 2.907742 2.890630 2.792540 2.892238 2.958584 2.918258 2.741157 2.836536 2.857973 2.910213 2.824137 2.953592 2.912841 2.951425 2.891944 2.830136 2.827962 2.827409 2.891647 2.841066 2.768680 2.646794 2.749395 2.817516 2.643111 2.680952 2.653957 2.700067 2.772283 2.704560 2.726792 2.725175 2.727651 2.746025 2.760811 2.706614 2.728002 2.719682 2.784355 2.746945 2.826237 2.782758 2.879045 2.933806 2.832375 2.841258 2.815933 2.919376 2.915222 3.005086 2.931762 3.218552 3.049539 3.269656 4.009766 4.039022 3.778701 57.407208 57.411232 57.414139 57.411076 57.413710 57.406289 57.414515 57.402239 57.412864 57.394906 57.404064 57.392875 57.390126 57.389506 57.374985 57.388188 57.389585 57.384474 57.384631 57.389447 57.395205 57.381711 80.072928 80.071535 80.071337 1.016627673736D+03 PT10176.500S Mon May 1 03:57:16 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 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|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S|60 H 1S|2S 1.15930 0.83086 0.82022 0.78584 0.91372 1.20561 0.92738 0.03751 0.37510 0.03160 1.15935 0.83086 0.83074 0.73794 0.90927 1.17370 0.95082 0.06383 0.34020 0.06202 1.15938 0.83077 0.82893 0.79120 0.90949 0.91176 1.20417 0.05003 0.02453 0.35535 1.17430 0.81398 0.72588 0.60312 0.90848 0.89410 0.81035 0.08784 0.06864 0.02598 1.17433 0.81398 0.72722 0.60881 0.83668 0.85609 0.91148 0.00819 0.05297 0.14120 1.17423 0.81418 0.72205 0.62014 0.90524 0.87249 0.90447 0.18652 0.05609 0.18767 1.17423 0.81421 0.72239 0.61694 0.92286 0.87826 0.88164 0.22212 0.11739 0.10617 1.17430 0.81407 0.73028 0.64767 0.83563 0.90685 0.90679 0.05716 0.18282 0.18156 1.17427 0.81406 0.72920 0.65157 0.91151 0.93551 0.80896 0.11782 0.18988 0.07599 1.17424 0.81423 0.72263 0.61615 0.92354 0.89785 0.86080 0.18886 0.14501 0.07591 1.17424 0.81405 0.73076 0.65340 0.81269 0.93045 0.92670 0.05346 0.17767 0.20187 1.17431 0.81399 0.73340 0.53953 0.81794 0.88384 0.91261 -0.02171 -0.00690 0.11833 1.17424 0.81407 0.72990 0.68641 0.83721 0.89539 0.94454 0.04067 0.18544 0.21968 1.17426 0.81416 0.73077 0.61490 0.84616 0.91716 0.89731 0.04067 0.15276 0.18333 1.17425 0.81416 0.73119 0.61399 0.92120 0.81465 0.92819 0.11190 0.06316 0.19319 1.17419 0.81424 0.72312 0.70486 0.94150 0.86948 0.92291 0.26580 0.15051 0.24938 1.17424 0.81419 0.72380 0.61259 0.88107 0.87924 0.92056 0.11164 0.10816 0.19666 1.17424 0.81419 0.72349 0.61421 0.86244 0.90631 0.91214 0.06349 0.16529 0.19507 1.17425 0.81426 0.72533 0.59411 0.89811 0.87086 0.91044 0.16655 0.07140 0.18655 1.17434 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136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 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58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 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|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S|60 H 1S|2S 1.15936 0.83089 0.82215 0.77473 0.89522 1.22626 0.89828 0.05548 0.42436 0.01671 1.15939 0.83086 0.82918 0.75767 0.91554 1.18949 0.90760 0.09773 0.38377 0.03991 1.15942 0.83084 0.82752 0.78871 0.89320 1.01949 1.09025 0.05935 0.18849 0.24339 1.17437 0.81399 0.72683 0.61307 0.90372 0.87353 0.80742 0.07958 0.06630 0.04430 1.17438 0.81401 0.72858 0.60604 0.82821 0.86949 0.88365 0.04357 0.07225 0.12674 1.17430 0.81422 0.72168 0.63437 0.89429 0.86269 0.89748 0.16838 0.08444 0.17071 1.17430 0.81422 0.72194 0.63556 0.91575 0.86279 0.87732 0.18115 0.09198 0.13441 1.17434 0.81412 0.73023 0.65033 0.83448 0.91707 0.87696 0.06096 0.18528 0.15993 1.17433 0.81410 0.72904 0.65852 0.91297 0.91874 0.80082 0.10008 0.18860 0.08284 1.17429 0.81422 0.72184 0.63664 0.90751 0.90048 0.84788 0.17065 0.15920 0.06205 1.17435 0.81407 0.73296 0.64313 0.80156 0.90224 0.92322 0.05486 0.17113 0.19987 1.17442 0.81401 0.73353 0.54918 0.79189 0.86437 0.91232 -0.00728 0.00320 0.13421 1.17431 0.81411 0.72947 0.67987 0.82936 0.88670 0.92860 0.04576 0.20051 0.18715 1.17434 0.81421 0.73121 0.63189 0.83164 0.86145 0.93409 0.04080 0.13299 0.21354 1.17434 0.81416 0.73121 0.63042 0.91252 0.88544 0.82785 0.11955 0.14523 0.12869 1.17423 0.81427 0.72295 0.71296 0.93467 0.88613 0.89290 0.25740 0.18762 0.20419 1.17429 0.81422 0.72345 0.62545 0.87677 0.89233 0.88853 0.10193 0.14083 0.15451 1.17429 0.81422 0.72399 0.62228 0.85452 0.88342 0.92097 0.05343 0.15652 0.19161 1.17431 0.81428 0.72434 0.61227 0.88626 0.88316 0.88364 0.16298 0.12919 0.13169 1.17442 0.81395 0.75697 0.40121 0.87765 0.91773 0.78117 -0.07868 -0.25374 0.15067 1.17438 0.81398 0.75156 0.55838 0.90307 0.92435 0.78513 0.10371 0.13112 0.22433 1.17439 0.81406 0.75115 0.55601 0.89157 0.93204 0.78817 0.10915 0.21787 0.21737 1.17442 0.81414 0.75465 0.52595 0.88755 0.93561 0.78009 0.01711 0.14166 0.20244 1.17442 0.81415 0.75519 0.52044 0.89536 0.92302 0.78396 0.10780 0.02456 0.22391 1.17442 0.81417 0.75475 0.53498 0.90320 0.91140 0.78762 0.15021 -0.00985 0.22507 0.51920 0.28239 0.51893 0.27049 0.51547 0.29187 0.51366 0.29157 0.51342 0.29010 0.51576 0.28254 0.51621 0.28063 0.51088 0.29754 0.51048 0.29735 0.51519 0.26483 0.51585 0.28997 0.51346 0.25457 0.51780 0.27823 0.51533 0.27764 0.51539 0.30152 0.51119 0.29784 0.51258 0.27027 0.51080 0.32804 0.52003 0.25173 0.50992 0.32038 0.51972 0.27649 0.51021 0.27951 0.51357 0.26419 0.50638 0.24426 0.51191 0.28609 0.51401 0.29695 0.51209 0.28333 0.51405 0.29797 0.51575 0.27157 0.51310 0.29890 0.51363 0.23436 0.51639 0.25142 0.51642 0.25966 0.51640 0.25991 0.51612 0.25761 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 N N 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 H H H H -0.103448 -0.111161 -0.100667 -0.103119 -0.146920 -0.422560 -0.409413 -0.403694 -0.380028 -0.394760 -0.417374 0.030156 -0.475844 -0.366158 -0.369417 -0.787324 -0.392327 -0.395252 -0.402123 0.458659 -0.370010 -0.451776 -0.233614 -0.222803 -0.245983 0.198415 0.210577 0.192654 0.194768 0.196479 0.201697 0.203158 0.191579 0.192178 0.219975 0.194176 0.231967 0.203975 0.207036 0.183085 0.190969 0.217148 0.161159 0.228242 0.169699 0.203795 0.210275 0.222240 0.249366 0.201994 0.189042 0.204579 0.187985 0.212676 0.187997 0.252007 0.232190 0.223918 0.223684 0.226274 0.00000 1.74011546e-01 1.22786900e-01 -2.23265459e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4423 0.3121 -0.5675 0.7843 -150.7177 -149.7015 -152.9349 -0.0600 -5.6145 -0.0074 0.4003 1.4165 -1.8169 -0.0600 -5.6145 -0.0074 -73.1386 6.3834 10.1444 -40.3711 11.4988 32.6731 -10.3259 2.0865 6.2969 3.2862 -16586.2432 -1532.6204 -930.7856 133.2472 -327.4599 69.2889 -107.5747 77.4400 -109.7609 -2955.3392 -3102.5518 -427.3227 -6.0078 5.5871 32.1226 0 -1022.1418972 3.353E-9 1.29E-5 0.297623,1.0531692,-1.3507922,-0.0445764,-4.1742289,-0.0054662 C01 [X(C22H35N3)] 0.1740115 0.1227869 -0.2232655 @ -0.000013565 0.000036074 -0.000010668 -0.000000890 0.000019887 -0.000014016 0.000030015 -0.000036335 0.000017465 0.000002992 -0.000044873 0.000000698 0.000001072 -0.000052615 0.000009714 -0.000008816 0.000031756 0.000015856 -0.000006010 0.000034539 -0.000009703 -0.000033333 -0.000013209 -0.000008728 -0.000002629 0.000007386 -0.000006042 0.000009954 0.000020334 0.000015585 0.000035378 0.000004620 0.000000652 -0.000039716 0.000021358 0.000009349 0.000038836 -0.000021628 -0.000007250 0.000026103 0.000016635 -0.000022184 -0.000025045 -0.000000115 -0.000009261 0.000008861 -0.000014396 0.000000903 -0.000004757 -0.000011975 -0.000005278 0.000023258 -0.000014322 0.000013078 -0.000001699 0.000003347 -0.000001760 -0.000029228 0.000003724 0.000005746 -0.000000176 -0.000005683 0.000004068 0.000013363 -0.000000710 -0.000016611 -0.000004290 0.000009461 0.000008171 0.000001155 0.000006616 -0.000000276 0.000000103 0.000000417 0.000002245 0.000000857 0.000001725 -0.000000739 0.000002539 0.000020233 0.000000501 0.000001049 -0.000017040 0.000002104 0.000000619 -0.000005502 -0.000002829 -0.000000351 0.000001685 0.000014324 -0.000000353 -0.000006126 0.000009535 0.000000706 -0.000008133 -0.000000576 0.000007133 0.000007493 -0.000001095 -0.000002484 0.000012164 -0.000005388 -0.000002706 0.000000524 0.000006474 -0.000006360 -0.000016529 0.000007110 -0.000000872 -0.000012146 0.000002857 -0.000011049 -0.000010595 0.000006400 -0.000004259 -0.000002032 0.000004378 0.000007093 -0.000000938 -0.000011971 0.000004604 0.000012075 0.000005142 -0.000012634 0.000001403 -0.000002485 -0.000009791 -0.000005511 -0.000005672 -0.000004011 -0.000002800 0.000002206 -0.000000549 -0.000006252 -0.000004256 0.000002406 -0.000007826 0.000003726 0.000009992 0.000009289 -0.000010156 0.000001122 0.000014947 -0.000008967 -0.000001656 0.000002395 -0.000009631 -0.000001276 0.000003821 0.000000079 0.000003843 0.000006474 -0.000007586 -0.000006008 -0.000000835 0.000002626 0.000000806 -0.000008887 -0.000006853 -0.000001539 -0.000011976 0.000006134 0.000002587 -0.000004761 -0.000002960 0.000005931 0.000006120 0.000007683 -0.000001658 0.000007658 0.000000146 -0.000001546 0.000001675 0.000006998 -0.000000262 0.000009300 -0.000001960 -0.000002859 0.000008614 0.000002949 306.2554999999998 AuxInfo=1/0/N:16,25,19,23,24,17,18,10,21,22,6,7,14,15,11,13,8,9,12,20,4,5,2,3,1/E:(4,5)(6,7)(9,10)(11,12)(13,14)(17,18)(21,22)/CRV:2.3,4.3,5.3,9.3,10.3,20.3/rA:60NNNCCCCCCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s4;s5;s2s4;s2s5;s6s7;s1;s3s11;s2;s3;s3;s12;s14;s15;s17s18;s13;s20;s20;s21;s22;s23s24;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2110 CBGUSER 000031928 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 174 C1[X(C22H35N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 306.2554999999998 0 1 AuxInfo=1/0/N:16,25,19,23,24,17,18,10,21,22,6,7,14,15,11,13,8,9,12,20,4,5,2,3,1/E:(4,5)(6,7)(9,10)(11,12)(13,14)(17,18)(21,22)/CRV:2.3,4.3,5.3,9.3,10.3,20.3/rA:60NNNCCCCCCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s4;s5;s2s4;s2s5;s6s7;s1;s3s11;s2;s3;s3;s12;s14;s15;s17s18;s13;s20;s20;s21;s22;s23s24;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28071.inp" -scrdir="/scratch/" chk=000031928-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000031928 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 14 14 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 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000368 0.000087 0.072750 0.022338 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.725228e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2250.5228606340 320 740 320 94 94 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 60 60 60 1.00e+00 60 T C22H35N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.2554999999998 AuxInfo=1/0/N:16,25,19,23,24,17,18,10,21,22,6,7,14,15,11,13,8,9,12,20,4,5,2,3,1/E:(4,5)(6,7)(9,10)(11,12)(13,14)(17,18)(21,22)/CRV:2.3,4.3,5.3,9.3,10.3,20.3/rA:60NNNCCCCCCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s4;s5;s2s4;s2s5;s6s7;s1;s3s11;s2;s3;s3;s12;s14;s15;s17s18;s13;s20;s20;s21;s22;s23s24;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6910055 0.0782005 0.0752082 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 24310 NPrTT= 120925 LenC2= 19825 LenP2D= 60259. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 1.02D-03 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 289 291 291 292 294 MxSgAt= 60 MxSgA2= 60. 1 Closed 1 0 1 -1021.68372488398 -1021.82245375137 -0.138728867390 -1022.13145660762 -0.309002856246 -1022.13423100730 -0.002774399677 -1022.14144396398 -0.007212956679 -1022.14171184012 -0.000267876148 -1022.14177029172 -0.000058451598 -1022.14185906792 -0.000088776203 -1022.14185970979 -0.000000641867 -1022.14185979048 -0.000000080687 -1022.14186008172 -0.000000291240 -1022.14186011327 -0.000000031553 -1022.14186011373 -0.000000000458 -1022.14186011390 -0.000000000171 -1022.14186011387 0.000000000028 -1022.14186011 15 1.016627946037e+03 -6.874580465290e+03 2.585287798505e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1335819290. IVT= 330890 IEndB= 330890 NGot= 2818572288 MDV= 1499290919 LenX= 1499290919 LenY= 1499188078 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 51360 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 60. Will process 61 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571364 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1335505865. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 51360 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 183 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 180 vectors produced by pass 0 Test12= 2.12D-14 1.00D-09 XBig12= 3.17D+02 7.40D+00. AX will form 180 AO Fock derivatives at one time. 180 vectors produced by pass 1 Test12= 2.12D-14 1.00D-09 XBig12= 5.57D+01 2.22D+00. 180 vectors produced by pass 2 Test12= 2.12D-14 1.00D-09 XBig12= 2.08D-01 5.27D-02. 180 vectors produced by pass 3 Test12= 2.12D-14 1.00D-09 XBig12= 2.83D-05 4.50D-04. 79 vectors produced by pass 4 Test12= 2.12D-14 1.00D-09 XBig12= 8.95D-09 1.12D-05. 3 vectors produced by pass 5 Test12= 2.12D-14 1.00D-09 XBig12= 7.09D-13 5.52D-08. 2 vectors produced by pass 6 Test12= 2.12D-14 1.00D-09 XBig12= 5.89D-16 2.07D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 804 with 183 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 250.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 326.182 6.192 232.740 19.278 -5.292 193.474 446.369 10.682 424.570 44.533 -18.911 352.335 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6786.100S Mon May 1 04:11:32 2017 -13.98397 -13.97650 -13.97561 -9.92007 -9.91960 -9.91823 -9.91600 -9.91139 -9.90842 -9.90756 -9.90634 -9.90567 -9.90482 -9.90236 -9.90142 -9.90112 -9.89999 -9.89587 -9.88445 -9.88374 -9.88316 -9.88257 -9.88082 -9.87728 -9.87186 -0.85429 -0.83023 -0.81511 -0.76926 -0.72078 -0.70162 -0.69915 -0.68818 -0.67025 -0.66827 -0.66666 -0.63384 -0.61027 -0.59963 -0.57565 -0.55680 -0.54588 -0.54243 -0.54027 -0.52751 -0.51056 -0.50206 -0.48057 -0.45961 -0.44962 -0.43995 -0.43204 -0.41998 -0.41161 -0.40434 -0.40213 -0.39872 -0.39122 -0.38831 -0.38559 -0.38179 -0.36984 -0.36833 -0.36629 -0.36321 -0.36020 -0.35864 -0.35173 -0.34938 -0.34042 -0.33684 -0.32657 -0.31679 -0.31439 -0.30959 -0.30639 -0.30009 -0.29513 -0.29436 -0.29258 -0.28830 -0.28517 -0.28323 -0.28012 -0.27309 -0.26379 -0.26144 -0.25905 -0.25493 -0.22093 -0.21415 -0.16010 -0.15416 -0.14899 -0.03434 -0.03240 0.06744 0.08023 0.08609 0.08917 0.09006 0.09737 0.10066 0.10200 0.10611 0.10660 0.10945 0.11368 0.11727 0.12030 0.12514 0.12743 0.13068 0.13484 0.13757 0.14256 0.14434 0.14598 0.14950 0.15511 0.15596 0.15709 0.16277 0.16381 0.16631 0.17107 0.17506 0.18043 0.18181 0.18531 0.18627 0.18903 0.19097 0.19538 0.19893 0.20308 0.20548 0.20589 0.21260 0.21593 0.21696 0.22036 0.22316 0.22628 0.22960 0.23288 0.23591 0.23902 0.24227 0.24855 0.24982 0.25553 0.26188 0.26833 0.27578 0.27851 0.28754 0.28873 0.29224 0.29615 0.30133 0.30259 0.30724 0.30845 0.31868 0.32127 0.32879 0.33122 0.34083 0.34219 0.34558 0.35223 0.35641 0.36331 0.36523 0.37026 0.37444 0.37580 0.37833 0.38866 0.39278 0.39623 0.40007 0.40461 0.40846 0.41280 0.41685 0.42178 0.42565 0.43454 0.43674 0.44081 0.44321 0.45054 0.45201 0.45756 0.46126 0.46732 0.47860 0.47905 0.48303 0.49812 0.50310 0.50816 0.51284 0.52044 0.53108 0.53975 0.54135 0.54822 0.56233 0.56854 0.57482 0.59760 0.60235 0.61080 0.62236 0.63444 0.64756 0.65796 0.67180 0.68207 0.69796 0.72622 0.73433 0.75396 0.77108 0.78117 0.83097 0.84617 0.84771 0.87235 0.87488 0.88273 0.89733 0.90463 0.91352 0.91675 0.92276 0.93565 0.94079 0.95899 0.96743 0.97170 0.97651 0.98260 0.99068 0.99945 1.00986 1.01770 1.02615 1.03202 1.04545 1.04847 1.05821 1.07823 1.07942 1.09226 1.10109 1.11055 1.11343 1.12069 1.13161 1.13278 1.14343 1.14822 1.15673 1.16483 1.17027 1.18373 1.19180 1.19338 1.20088 1.21382 1.21951 1.22868 1.24603 1.25727 1.27261 1.27501 1.30101 1.31947 1.35536 1.36026 1.39514 1.41598 1.42895 1.44950 1.48215 1.49662 1.51725 1.57519 1.60432 1.64362 1.65269 22.33719 22.48235 22.49739 22.54530 22.56116 22.56237 22.57867 22.59642 22.59983 22.61727 22.63660 22.64973 22.66613 22.67521 22.68064 22.68225 22.68855 22.69117 22.70329 22.70595 22.71944 22.78766 31.56032 31.57684 31.58393 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 N N 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 H H H H -0.103402 -0.111265 -0.100720 -0.102987 -0.146814 -0.422508 -0.409535 -0.403517 -0.380149 -0.394741 -0.417365 0.029996 -0.475740 -0.366589 -0.369063 -0.787256 -0.391995 -0.395487 -0.402081 0.458706 -0.369988 -0.451856 -0.233659 -0.222787 -0.245967 0.198331 0.210533 0.192680 0.194765 0.196493 0.201737 0.203127 0.191550 0.192205 0.219987 0.194154 0.231951 0.203968 0.207052 0.183067 0.190965 0.217114 0.161248 0.228317 0.169663 0.203746 0.210281 0.222250 0.249343 0.201946 0.189007 0.204613 0.188003 0.212648 0.187968 0.251996 0.232180 0.223946 0.223671 0.226260 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 N N N C C C C C C C C C C C C C C C C C C C C C C -0.103402 -0.111265 -0.100720 0.095344 0.063719 -0.035064 -0.011305 -0.008840 0.032044 0.031363 -0.006345 0.213063 -0.067660 0.022977 0.004346 -0.105382 -0.001042 -0.002870 -0.001465 0.458706 -0.117991 -0.219675 -0.009712 0.000884 -0.019707 0.00000 1.73822091e-01 -5.15554070e-02 2.49628580e-01 3.26182154e+02 6.19184993e+00 2.32739925e+02 1.92777690e+01 -5.29155812e+00 1.93473560e+02 -14.4334 -10.0166 -4.3470 -0.0006 -0.0003 0.0007 13.4821 18.4184 25.5423 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.1346 18.0965 21.3284 37.6096 39.1803 53.5208 80.9353 102.7772 137.2230 148.3929 171.4474 173.6600 213.9586 229.8218 251.0699 263.9984 274.9136 286.6982 306.7922 318.7880 327.9171 341.8356 371.6928 373.1632 392.1171 400.5798 405.5710 435.1882 439.9940 445.2173 449.9290 468.7371 479.9996 507.8347 565.7617 577.6155 600.9468 616.7955 674.0300 703.7805 707.6756 733.0094 751.5017 766.0716 787.8032 795.0674 807.2168 815.8264 826.1267 844.8982 853.5870 856.5334 859.4601 875.4200 901.2157 910.6805 912.7501 943.0788 944.9618 955.8009 961.2548 961.9558 968.8884 981.0439 989.9689 995.0728 1002.9727 1012.6635 1020.7858 1025.0594 1048.3346 1058.3561 1067.4408 1070.9953 1087.6857 1096.3358 1101.1141 1111.9881 1118.4854 1119.9306 1126.4927 1134.4372 1146.8751 1150.2790 1154.3854 1161.9814 1169.1474 1179.5257 1187.0501 1198.0363 1211.8346 1226.3189 1230.4552 1248.6852 1254.3687 1258.6620 1265.2804 1269.0129 1275.5113 1290.7378 1293.8860 1302.8421 1307.4382 1311.2147 1320.7023 1330.9802 1332.0093 1332.6202 1340.6381 1342.5001 1345.0467 1350.6150 1352.2362 1353.9355 1357.8030 1364.6641 1370.4202 1379.1725 1383.1012 1385.5157 1393.8021 1439.3197 1449.4407 1451.4631 1451.5386 1454.6416 1459.1303 1460.8153 1463.4605 1466.6136 1468.8134 1471.0949 1473.2875 1476.6209 1482.3105 1482.7346 1491.7805 1593.8256 1614.3396 2809.0437 2816.6836 2833.1120 2837.0949 2845.2684 2858.4048 2922.4423 2960.9704 2963.3170 2964.3803 2975.4011 2980.6814 2983.1426 2983.9081 2985.2476 2993.5006 3000.7807 3007.5881 3018.8738 3020.5998 3023.5836 3026.9658 3031.8568 3032.5635 3042.7275 3052.1086 3068.6152 3070.8734 3073.6436 3083.7842 3112.2435 3121.9377 3135.2053 3146.5710 3161.0227 3.9675 3.8660 4.1261 3.1834 4.0271 3.8883 4.1350 2.8375 3.2503 2.9132 2.9909 4.0498 3.1179 2.3245 2.4838 2.2409 2.7512 2.4529 1.9939 1.9733 1.7710 1.8003 2.5022 2.2126 1.7645 2.2946 2.8176 2.5738 3.0199 2.9521 3.0700 2.5426 2.7641 2.9157 1.9811 2.5155 3.9033 6.3115 4.9460 2.2966 3.3864 1.8698 3.0656 2.2102 2.5870 2.8898 1.4733 3.3975 2.9615 2.9618 1.4258 1.4717 1.2798 2.2970 1.7249 2.1466 1.4121 2.2521 1.7895 1.7325 1.4989 1.8240 1.8814 1.3811 5.8541 1.3863 2.3683 2.1991 2.1051 2.1172 1.8777 1.7619 1.7848 1.8290 1.7480 1.6947 2.4034 1.7968 2.2643 2.1840 1.9636 1.9842 1.5229 1.4361 2.9959 2.1690 1.0611 1.1126 1.4529 1.8447 2.5799 1.3258 2.0325 1.3405 1.2935 1.2631 1.3454 1.2202 1.4563 1.1566 1.3819 1.4847 1.5414 1.3807 1.3752 1.2854 1.3446 1.3750 1.3741 1.4461 1.4091 1.4294 1.4144 1.4131 1.3609 1.4801 1.5015 2.2988 1.3834 1.4459 1.9408 2.0360 1.0879 1.0849 1.0858 1.0934 1.1073 1.0884 1.0823 1.0916 1.0915 1.1353 1.0850 1.0817 2.1247 1.0707 1.0555 6.1538 6.1754 1.0721 1.0731 1.0710 1.0780 1.0710 1.0693 1.0664 1.0629 1.0617 1.0623 1.0361 1.0858 1.0609 1.0617 1.0681 1.0834 1.0852 1.0896 1.0967 1.0991 1.0914 1.0904 1.0939 1.0887 1.1030 1.1031 1.0881 1.0968 1.0983 1.0987 1.0868 1.0861 1.0914 1.0953 1.1013 0.0002 0.0007 0.0011 0.0027 0.0036 0.0066 0.0160 0.0177 0.0361 0.0378 0.0518 0.0720 0.0841 0.0723 0.0922 0.0920 0.1225 0.1188 0.1106 0.1182 0.1122 0.1239 0.2037 0.1815 0.1598 0.2169 0.2731 0.2872 0.3445 0.3448 0.3662 0.3291 0.3752 0.4430 0.3736 0.4945 0.8305 1.4147 1.3239 0.6702 0.9992 0.5919 1.0200 0.7642 0.9460 1.0763 0.5656 1.3323 1.1909 1.2457 0.6121 0.6362 0.5570 1.0372 0.8254 1.0489 0.6932 1.1801 0.9415 0.9325 0.8160 0.9944 1.0406 0.7832 3.3803 0.8088 1.4037 1.3287 1.2924 1.3107 1.2158 1.1627 1.1982 1.2361 1.2184 1.2001 1.7169 1.3090 1.6689 1.6139 1.4681 1.5045 1.1802 1.1195 2.3522 1.7254 0.8545 0.9120 1.2062 1.5599 2.2322 1.1747 1.8131 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