Gaussian 09 GINC-KIMIK2099 CBGUSER 000152139 EM64L-G09RevD.01 2-Sep-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 348.22109999999975 0 1 AuxInfo=1/0/N:22,18,26,14,23,16,24,17,12,25,27,9,8,20,19,13,21,10,15,7,11,5,6,3,2,4,1/CRV:3.3,5.3,7.3,11.3,14.3,17.3,23.1,26.1/rA:55OOOO1OO1CCCCCCCCCCCCCC3C3CC3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s9;s1s7;s7;s2s10s12;s8;s10;s11s14;s9;s7;s3s17;s15s19;s4s11;s15;s15;s20;s5s21;s23;s6s24s26;s8;s9;s10;s12;s12;s13;s14;s14;s16;s16;s17;s17;s18;s18;s18;s19;s22;s22;s22;s23;s1;s2;s24;s25;s25;s26;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5279.inp" -scrdir="/scratch/" chk=000152139.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 000152139 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 1 2 2 3 3 4 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 14 14 14 15 15 15 16 16 17 17 17 18 18 18 19 19 20 21 22 22 22 23 23 24 24 25 25 26 26 11 48 13 49 19 54 21 25 55 27 8 11 12 18 9 14 28 10 17 29 13 15 30 16 21 13 31 32 33 16 34 35 20 22 23 36 37 19 38 39 40 41 42 20 43 24 25 44 45 46 26 47 27 50 51 52 27 53 1.4247 0.9722 1.4279 0.9724 1.4265 0.9727 1.2302 1.4119 0.9726 1.2264 1.5442 1.5505 1.5315 1.5534 1.5323 1.5277 1.1023 1.5711 1.5347 1.0942 1.5642 1.5897 1.103 1.5434 1.4988 1.5435 1.0978 1.0972 1.0945 1.5415 1.0949 1.0961 1.5433 1.5472 1.5225 1.0949 1.0962 1.5256 1.0972 1.0988 1.0945 1.093 1.0946 1.5182 1.0953 1.3448 1.5138 1.0934 1.0962 1.0978 1.3357 1.0871 1.4764 1.0845 1.0925 1.0932 1.4706 1.0838 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 13 19 25 8 8 8 11 11 12 7 7 7 9 9 14 8 8 8 10 10 17 9 9 9 13 13 15 1 1 1 7 7 16 7 7 7 13 13 31 2 2 2 10 10 12 8 8 8 16 16 34 10 10 10 20 20 22 11 11 11 14 14 36 9 9 9 19 19 38 7 7 7 40 40 41 3 3 3 17 17 20 15 15 19 4 4 11 15 15 15 44 44 45 15 15 26 20 20 27 5 5 5 21 21 51 23 23 27 6 6 24 1 2 3 5 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 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 48 49 54 55 11 12 18 12 18 18 9 14 28 14 28 28 10 17 29 17 29 29 13 15 30 15 30 30 7 16 21 16 21 21 13 31 32 31 32 32 10 12 33 12 33 33 16 34 35 34 35 35 20 22 23 22 23 23 14 36 37 36 37 37 19 38 39 38 39 39 40 41 42 41 42 42 17 20 43 20 43 43 19 24 24 11 25 25 44 45 46 45 46 46 26 47 47 27 50 50 21 51 52 51 52 52 27 53 53 24 26 26 108.6565 107.7007 107.5027 107.4904 99.6334 106.9993 113.5648 116.4176 110.3077 109.6666 112.9336 103.4206 108.846 118.4205 106.5326 106.2678 109.762 111.1302 108.707 111.058 109.4233 106.6753 111.2214 111.0543 106.9391 115.8724 105.3749 105.6697 111.1709 109.3872 104.3871 104.1839 114.7736 113.0144 112.6836 111.1187 110.8858 107.3402 109.4409 105.0323 111.2727 105.9612 106.9234 113.7796 109.4013 109.2355 104.5606 111.9123 111.395 111.1227 110.3415 107.5475 107.3998 112.0824 111.9284 109.427 111.0005 105.0287 106.1259 113.5118 111.5231 107.8409 109.7067 108.0292 111.7755 110.481 110.3472 108.6327 109.9422 105.4582 111.631 112.7302 112.52 105.5039 107.2979 106.7102 107.4058 113.194 106.524 109.7572 109.8079 110.0512 115.1954 122.9484 121.7877 121.2932 122.4207 116.2861 113.1541 111.763 111.0527 106.8336 106.7679 106.909 125.8451 117.6992 116.3862 122.1369 122.3516 115.5031 110.6786 106.5666 109.3635 110.2919 110.0577 109.8185 120.3191 121.4102 118.2574 121.1709 121.116 117.7124 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 48 48 48 49 49 49 54 54 54 55 55 55 11 11 11 12 12 12 18 18 18 8 8 8 12 12 12 18 18 18 8 8 8 11 11 11 18 18 18 8 8 8 11 11 11 12 12 12 7 7 7 14 14 14 28 28 28 7 7 7 9 9 9 28 28 28 8 8 8 17 17 17 29 29 29 8 8 8 10 10 10 29 29 29 9 9 9 15 15 15 30 30 30 9 9 9 13 13 13 30 30 30 1 1 1 7 7 7 21 21 21 1 1 7 7 16 16 7 7 7 31 31 31 32 32 32 8 8 8 34 34 34 35 35 35 10 10 22 22 23 23 10 10 10 20 20 20 23 23 23 10 10 20 20 22 22 9 9 9 38 38 38 39 39 39 3 3 17 17 43 43 15 15 19 19 4 4 4 11 11 11 15 15 47 47 20 20 50 50 23 23 53 53 1 1 1 2 2 2 3 3 3 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 20 20 20 20 21 21 21 21 21 21 23 23 23 23 24 24 24 24 26 26 26 26 11 11 11 13 13 13 19 19 19 25 25 25 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 18 18 18 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 17 17 17 17 17 17 17 17 17 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 21 21 21 21 21 21 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 24 24 24 24 25 25 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 7 16 21 10 12 33 17 20 43 21 51 52 9 14 28 9 14 28 9 14 28 1 16 21 1 16 21 1 16 21 13 31 32 13 31 32 13 31 32 40 41 42 40 41 42 40 41 42 10 17 29 10 17 29 10 17 29 16 34 35 16 34 35 16 34 35 13 15 30 13 15 30 13 15 30 19 38 39 19 38 39 19 38 39 2 12 33 2 12 33 2 12 33 20 22 23 20 22 23 20 22 23 14 36 37 14 36 37 14 36 37 4 25 4 25 4 25 2 10 33 2 10 33 2 10 33 11 36 37 11 36 37 11 36 37 19 24 19 24 19 24 44 45 46 44 45 46 44 45 46 26 47 26 47 26 47 3 20 43 3 20 43 3 20 43 15 24 15 24 15 24 27 50 27 50 5 51 52 5 51 52 27 53 27 53 6 26 6 26 6 24 6 24 68.088 -177.4018 -56.1934 175.2368 -60.61 55.8259 168.4951 -70.1908 50.8864 65.5838 -174.4811 -55.8297 175.7874 46.5708 -66.1195 -62.6262 168.1571 55.4668 58.5239 -70.6928 176.6169 76.8585 -40.8552 -164.9643 -37.6886 -155.4023 80.4886 -163.459 78.8273 -45.2817 57.1189 -63.3939 -179.8155 167.4392 46.9265 -69.4952 -66.4687 173.0186 56.5969 -173.2203 -54.6723 66.0698 75.9204 -165.5316 -44.7895 -53.5771 64.9709 -174.287 60.1007 -176.6578 -59.5506 -178.8669 -55.6254 61.4818 -59.3365 63.905 -178.9878 -34.5223 -154.9068 84.654 -160.2991 79.3164 -41.1228 80.0333 -40.3512 -160.7904 -50.3378 179.0393 64.2184 -173.6218 55.7553 -59.0656 68.8747 -61.7482 -176.5691 -179.0637 59.8404 -56.3892 -56.5685 -177.6645 66.106 62.5959 -58.5 -174.7296 167.1601 47.5549 -74.916 -64.7689 175.6258 53.155 51.6338 -67.9714 169.5578 -53.5661 66.6514 -175.6398 178.2805 -61.5019 56.2069 62.0433 -177.7392 -60.0304 -98.3714 143.3613 21.0581 20.5651 -97.7021 139.9946 145.8009 27.5337 -94.7696 91.2074 -88.7654 -30.7318 149.2954 -150.0227 30.0045 -174.8712 -52.2971 70.2649 -52.2142 70.3598 -167.0782 61.2606 -176.1654 -53.6033 8.45 130.409 -112.1621 129.3598 -108.6812 8.7477 -111.4354 10.5237 127.9526 56.1898 -120.8458 -65.6991 117.2652 178.8392 1.8036 -54.6007 66.054 -174.6552 64.4299 -174.9153 -55.6246 -176.3503 -55.6956 63.5952 118.2043 -64.9481 -1.7846 175.0629 -119.9457 56.9019 179.4051 55.9584 -65.145 -58.4329 178.1204 57.017 56.5 -66.9468 171.9498 -177.7957 -0.7222 -57.8159 119.2576 63.1408 -119.7856 -0.4416 178.4593 -177.2858 1.6152 -29.4133 -147.0904 91.5896 150.5592 32.882 -88.4379 0.3424 178.995 -176.5419 2.1108 179.0982 -1.1789 0.1269 179.8498 -179.0428 1.2343 2.2627 -177.4603 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 330 330 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23871 NPrTT= 120946 LenC2= 20453 LenP2D= 63901. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 5.39D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 330 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00163 0.00186 0.00241 0.00311 0.00330 0.00519 0.00564 0.00677 0.00702 0.00837 0.00921 0.01078 0.01272 0.01332 0.01352 0.01366 0.01505 0.01531 0.01700 0.01738 0.02042 0.02186 0.02241 0.02378 0.02772 0.02867 0.03350 0.03519 0.03682 0.03988 0.04145 0.04234 0.04305 0.04428 0.04635 0.04697 0.04878 0.04940 0.05048 0.05174 0.05226 0.05279 0.05324 0.05351 0.05400 0.05493 0.05584 0.05598 0.05725 0.05937 0.06310 0.06392 0.06622 0.06674 0.06870 0.06934 0.07030 0.07099 0.07274 0.07371 0.07500 0.07534 0.07936 0.08064 0.08278 0.08788 0.09393 0.10003 0.11416 0.11719 0.11946 0.12791 0.13188 0.14072 0.14562 0.15122 0.15520 0.15663 0.15965 0.15989 0.15999 0.16000 0.16001 0.16004 0.16016 0.16047 0.16067 0.16107 0.16243 0.16650 0.17429 0.17636 0.18375 0.19376 0.19914 0.21217 0.21285 0.22295 0.22792 0.23332 0.24558 0.24879 0.25083 0.25396 0.26326 0.26545 0.26878 0.27370 0.27550 0.27613 0.27999 0.28507 0.28698 0.28760 0.28979 0.29037 0.29348 0.29548 0.30766 0.31695 0.33017 0.33362 0.33443 0.33787 0.33834 0.33940 0.33977 0.33998 0.34051 0.34110 0.34123 0.34138 0.34173 0.34255 0.34259 0.34304 0.34337 0.34370 0.34422 0.34487 0.34523 0.34653 0.34758 0.35042 0.35448 0.35549 0.37850 0.39042 0.41318 0.41907 0.45059 0.52394 0.52864 0.52940 0.53075 0.54073 0.57946 0.85263 0.91953 RFO step: Lambda=-1.51613352D-07. 1 2 0.00056540 0.00000026 0.00000018 0.00000007 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 2.83056 1.87791 2.79463 1.87341 2.76659 1.87390 2.39414 2.73308 1.88839 2.41247 2.94823 2.96285 2.91685 2.94189 2.91540 2.92457 2.10097 2.97922 2.91583 2.10028 2.94216 3.03115 2.09942 2.94945 2.90558 2.93546 2.09684 2.09450 2.09894 2.96092 2.08385 2.09074 2.90148 2.96726 2.88029 2.08613 2.08474 2.90431 2.08741 2.09234 2.08433 2.08348 2.08723 2.87483 2.10571 2.58336 2.88715 2.08756 2.08539 2.08573 2.57689 2.06662 2.79521 2.07137 2.09390 2.09925 2.79142 2.07151 1.90106 1.89014 1.90952 1.86702 1.73959 1.88163 1.97573 2.04656 1.88845 1.92715 1.97119 1.80812 1.85312 2.09016 1.86575 1.86056 1.90061 1.93629 1.90008 1.96338 1.89424 1.86772 1.88695 1.96006 1.87673 2.00990 1.87201 1.85169 1.95780 1.82694 1.78955 1.81566 2.03556 2.03131 1.94407 1.93863 1.92861 1.85856 1.90545 1.88625 1.91538 1.88840 1.89113 1.96266 1.90315 1.90181 1.81226 1.96282 1.93612 1.94645 1.93342 1.87384 1.88826 1.93090 1.92991 1.91753 1.94143 1.85622 1.85776 1.94817 1.88810 1.94057 1.95151 1.87803 1.92528 1.92627 1.93802 1.89714 1.89515 1.88079 1.91976 1.95265 1.95832 1.88422 1.88033 1.86526 1.86720 1.99730 1.90657 1.88883 1.89523 1.90609 2.02444 2.14794 2.10969 2.13681 2.06979 2.07203 1.95627 1.92445 1.91971 1.89060 1.88920 1.88163 2.17774 2.00308 2.10230 2.14968 2.10849 2.02471 1.95134 1.92296 1.91708 1.89723 1.89801 1.87541 2.12815 2.11791 2.03712 2.12534 2.13738 2.02047 1.04227 2.99999 -1.15517 -2.97231 -0.82500 1.23453 3.13476 -1.05645 1.08642 0.06721 2.17898 -2.04152 3.11085 0.82338 -1.13315 -1.02784 2.96788 1.01135 1.10907 -1.17839 -3.13493 1.25240 -0.71234 -2.97466 -0.77045 -2.73520 1.28567 -2.96307 1.35537 -0.90695 0.96875 -1.09994 3.08993 2.91211 0.84342 -1.24990 -1.19777 3.01673 0.92341 -3.01312 -0.91911 1.17725 1.35944 -2.82973 -0.73337 -0.90176 1.19225 -2.99457 1.06195 -3.05125 -1.00039 -3.08468 -0.91470 1.13616 -0.96975 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0.00000 0.00015 -0.00067 -0.00077 -0.00077 -0.00075 -0.00084 -0.00084 -0.00080 -0.00090 -0.00089 0.00023 0.00011 0.00012 0.00017 0.00005 0.00006 0.00022 0.00009 0.00011 0.00010 0.00014 0.00011 0.00020 0.00024 0.00020 0.00016 0.00020 0.00016 0.00008 -0.00008 0.00006 0.00025 0.00010 0.00024 0.00015 -0.00001 0.00013 0.00003 -0.00007 0.00009 -0.00010 -0.00021 -0.00005 0.00003 -0.00007 0.00008 -0.00051 -0.00042 -0.00054 -0.00041 -0.00033 -0.00045 -0.00039 -0.00031 -0.00043 0.00002 0.00018 0.00017 -0.00014 0.00002 0.00000 -0.00018 -0.00002 -0.00003 -0.00014 -0.00004 -0.00012 -0.00020 -0.00010 -0.00017 0.00014 0.00024 0.00017 -0.00103 -0.00118 -0.00087 -0.00101 -0.00127 -0.00141 0.00053 0.00045 0.00051 0.00058 0.00050 0.00056 0.00040 0.00032 0.00039 0.00006 0.00002 -0.00002 0.00007 0.00003 -0.00001 0.00003 -0.00001 -0.00005 -0.00018 0.00024 -0.00037 0.00005 -0.00032 0.00010 0.00052 0.00055 0.00050 0.00066 0.00069 0.00064 0.00057 0.00060 0.00056 -0.00043 -0.00056 -0.00034 -0.00047 -0.00036 -0.00049 -0.00024 -0.00011 -0.00018 -0.00017 -0.00004 -0.00011 -0.00028 -0.00015 -0.00022 0.00038 -0.00002 0.00028 -0.00012 0.00040 -0.00001 0.00033 -0.00005 0.00076 0.00039 0.00059 0.00043 0.00052 0.00074 0.00057 0.00066 0.00016 0.00009 0.00030 0.00022 -0.00028 -0.00052 0.00008 -0.00016 0.00003 0.00027 0.00010 0.00034 0.00028 0.00001 -0.00002 0.00000 -0.00005 -0.00002 0.00003 -0.00003 0.00009 -0.00015 -0.00006 -0.00012 0.00007 0.00005 -0.00006 0.00002 0.00000 0.00004 -0.00002 0.00001 -0.00001 0.00007 0.00001 -0.00009 -0.00015 0.00001 0.00005 0.00004 0.00002 0.00006 0.00002 0.00003 0.00014 -0.00019 -0.00004 -0.00001 0.00001 -0.00005 0.00006 0.00003 0.00002 -0.00002 0.00002 0.00008 0.00001 -0.00004 0.00008 0.00000 0.00003 0.00003 -0.00001 0.00001 0.00010 0.00002 0.00000 0.00003 0.00011 0.00002 -0.00019 -0.00002 -0.00001 0.00001 0.00006 0.00000 0.00000 0.00009 -0.00008 -0.00006 -0.00004 0.00008 0.00001 -0.00007 -0.00002 0.00006 -0.00005 -0.00013 0.00004 -0.00006 0.00015 0.00007 0.00014 0.00002 -0.00013 0.00003 -0.00001 -0.00006 -0.00006 -0.00015 -0.00025 0.00013 0.00012 0.00015 0.00022 0.00000 0.00003 -0.00010 0.00003 -0.00019 -0.00013 -0.00006 0.00001 0.00012 -0.00002 0.00008 -0.00003 0.00007 0.00001 -0.00004 0.00003 -0.00003 0.00001 0.00012 -0.00013 0.00014 -0.00006 -0.00007 0.00000 0.00003 0.00005 -0.00003 -0.00007 0.00003 0.00011 -0.00003 0.00001 0.00004 0.00003 -0.00015 -0.00004 -0.00002 0.00008 -0.00007 0.00006 -0.00001 -0.00007 -0.00013 0.00003 0.00005 0.00007 0.00006 0.00011 0.00005 -0.00019 0.00005 -0.00007 0.00003 0.00012 0.00006 0.00004 -0.00008 -0.00008 -0.00009 0.00004 0.00005 -0.00009 0.00003 -0.00002 -0.00002 -0.00006 0.00016 0.00000 0.00005 -0.00020 0.00005 0.00007 0.00004 -0.00010 0.00007 0.00003 -0.00010 -0.00042 -0.00038 -0.00037 -0.00066 -0.00063 -0.00057 -0.00065 -0.00072 -0.00071 0.00041 0.00054 0.00070 -0.00027 -0.00020 -0.00031 -0.00014 -0.00008 -0.00018 -0.00021 -0.00015 -0.00025 0.00013 0.00026 -0.00015 0.00005 0.00018 -0.00023 0.00013 0.00026 -0.00015 -0.00030 -0.00032 -0.00009 -0.00018 -0.00020 0.00003 -0.00027 -0.00029 -0.00006 -0.00054 -0.00067 -0.00063 -0.00057 -0.00069 -0.00066 -0.00058 -0.00071 -0.00067 0.00029 0.00008 0.00011 0.00029 0.00009 0.00012 0.00031 0.00010 0.00013 0.00007 0.00010 0.00009 0.00011 0.00014 0.00013 0.00014 0.00017 0.00016 0.00003 -0.00013 0.00002 0.00028 0.00012 0.00027 0.00013 -0.00003 0.00012 0.00012 0.00002 0.00023 -0.00009 -0.00019 0.00002 0.00011 0.00001 0.00022 -0.00059 -0.00051 -0.00067 -0.00043 -0.00035 -0.00051 -0.00050 -0.00042 -0.00058 0.00003 0.00027 0.00018 -0.00020 0.00005 -0.00005 -0.00016 0.00009 -0.00001 -0.00016 -0.00014 -0.00022 -0.00023 -0.00021 -0.00029 0.00016 0.00018 0.00010 -0.00113 -0.00115 -0.00095 -0.00097 -0.00139 -0.00141 0.00078 0.00066 0.00076 0.00084 0.00072 0.00082 0.00058 0.00045 0.00056 0.00010 0.00011 0.00008 0.00014 0.00015 0.00012 0.00010 0.00011 0.00007 -0.00027 0.00034 -0.00050 0.00011 -0.00046 0.00015 0.00082 0.00084 0.00080 0.00099 0.00102 0.00097 0.00095 0.00097 0.00093 -0.00053 -0.00050 -0.00042 -0.00039 -0.00050 -0.00047 -0.00030 -0.00013 -0.00026 -0.00025 -0.00008 -0.00021 -0.00039 -0.00022 -0.00036 0.00049 -0.00010 0.00035 -0.00024 0.00049 -0.00010 0.00029 -0.00009 0.00092 0.00055 0.00041 0.00022 0.00024 0.00044 0.00025 0.00027 0.00023 0.00021 0.00020 0.00018 -0.00033 -0.00049 0.00003 -0.00013 0.00006 0.00022 0.00008 0.00024 2.83084 1.87792 2.79461 1.87341 2.76654 1.87388 2.39417 2.73304 1.88849 2.41232 2.94817 2.96273 2.91692 2.94194 2.91535 2.92459 2.10096 2.97926 2.91580 2.10030 2.94215 3.03121 2.09943 2.94937 2.90543 2.93547 2.09688 2.09454 2.09896 2.96099 2.08387 2.09077 2.90162 2.96708 2.88025 2.08612 2.08474 2.90426 2.08747 2.09237 2.08435 2.08346 2.08725 2.87491 2.10571 2.58332 2.88723 2.08756 2.08542 2.08575 2.57687 2.06663 2.79531 2.07139 2.09391 2.09928 2.79153 2.07152 1.90087 1.89012 1.90951 1.86703 1.73964 1.88163 1.97573 2.04665 1.88837 1.92710 1.97115 1.80820 1.85313 2.09009 1.86573 1.86062 1.90056 1.93616 1.90012 1.96332 1.89439 1.86779 1.88709 1.96008 1.87660 2.00992 1.87200 1.85162 1.95774 1.82680 1.78931 1.81578 2.03568 2.03146 1.94429 1.93862 1.92864 1.85847 1.90547 1.88606 1.91525 1.88834 1.89114 1.96278 1.90312 1.90188 1.81223 1.96289 1.93613 1.94641 1.93346 1.87381 1.88827 1.93102 1.92978 1.91767 1.94137 1.85615 1.85775 1.94819 1.88815 1.94054 1.95144 1.87806 1.92538 1.92624 1.93803 1.89718 1.89518 1.88064 1.91972 1.95263 1.95840 1.88416 1.88038 1.86525 1.86713 1.99717 1.90661 1.88888 1.89530 1.90614 2.02456 2.14800 2.10949 2.13686 2.06972 2.07206 1.95639 1.92451 1.91976 1.89052 1.88912 1.88155 2.17778 2.00313 2.10221 2.14971 2.10847 2.02468 1.95129 1.92312 1.91708 1.89728 1.89781 1.87546 2.12822 2.11795 2.03701 2.12541 2.13741 2.02036 1.04185 2.99962 -1.15554 -2.97297 -0.82563 1.23396 3.13411 -1.05717 1.08570 0.06762 2.17952 -2.04082 3.11058 0.82318 -1.13346 -1.02798 2.96781 1.01117 1.10886 -1.17854 -3.13518 1.25253 -0.71209 -2.97481 -0.77040 -2.73502 1.28544 -2.96294 1.35563 -0.90710 0.96845 -1.10025 3.08984 2.91193 0.84323 -1.24987 -1.19804 3.01644 0.92335 -3.01367 -0.91978 1.17662 1.35887 -2.83042 -0.73403 -0.90234 1.19155 -2.99524 1.06224 -3.05117 -1.00028 -3.08439 -0.91461 1.13628 -0.96944 1.20034 -3.03197 -0.61321 -2.71994 1.46437 -2.82774 1.34871 -0.75017 1.33796 -0.76877 -2.86765 -1.00472 3.04176 1.01130 3.12481 0.88811 -1.14235 1.06141 -1.17529 3.07743 -3.12576 1.06058 -1.02376 -0.99210 -3.08894 1.10990 1.08690 -1.00994 -3.09428 3.10316 1.00038 -1.11116 -0.97206 -3.07484 1.09680 1.08413 -1.01865 -3.13020 -0.82452 1.27699 -2.95445 -2.99469 -0.89318 1.15856 1.22089 -2.96078 -0.90904 -1.70635 2.45650 0.39342 0.35092 -1.76941 2.45069 2.61618 0.49585 -1.56724 1.70012 -1.33755 -0.44566 2.79986 -2.60100 0.64452 -3.12739 -1.00917 1.10309 -1.01124 1.10698 -3.06395 1.02100 3.13922 -1.03171 0.15790 2.28309 -1.90053 2.27569 -1.88230 0.21727 -1.92151 0.20369 2.30326 0.95254 -2.13812 -1.15728 2.03524 3.07534 -0.01532 -0.89702 1.21068 -2.99967 1.18686 -2.98863 -0.91580 -2.99342 -0.88572 1.18711 2.13974 -1.01405 0.04131 -3.11249 -2.04624 1.08315 -3.08342 1.03967 -1.02759 -0.96917 -3.12927 1.08665 1.07224 -1.08786 3.12806 3.13009 -0.06122 -1.07338 2.01849 0.98696 -2.20435 -0.01992 3.09337 -3.10818 0.00511 -0.05905 -2.18587 2.06056 2.98266 0.85584 -1.18091 -0.03141 3.11365 3.12304 -0.01509 -3.11201 0.03209 0.05663 -3.08245 3.13752 -0.00660 -0.00738 3.13168 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000129 0.000015 0.002699 0.000565 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.716918e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 1 2 2 3 3 4 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 14 14 14 15 15 15 16 16 17 17 17 18 18 18 19 19 20 21 22 22 22 23 23 24 24 25 25 26 26 11 48 13 49 19 54 21 25 55 27 8 11 12 18 9 14 28 10 17 29 13 15 30 16 21 13 31 32 33 16 34 35 20 22 23 36 37 19 38 39 40 41 42 20 43 24 25 44 45 46 26 47 27 50 51 52 27 53 1.4979 0.9937 1.4789 0.9914 1.464 0.9916 1.2669 1.4463 0.9993 1.2766 1.5601 1.5679 1.5435 1.5568 1.5428 1.5476 1.1118 1.5765 1.543 1.1114 1.5569 1.604 1.111 1.5608 1.5376 1.5534 1.1096 1.1084 1.1107 1.5669 1.1027 1.1064 1.5354 1.5702 1.5242 1.1039 1.1032 1.5369 1.1046 1.1072 1.103 1.1025 1.1045 1.5213 1.1143 1.3671 1.5278 1.1047 1.1035 1.1037 1.3636 1.0936 1.4792 1.0961 1.108 1.1109 1.4772 1.0962 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 13 19 25 8 8 8 11 11 12 7 7 7 9 9 14 8 8 8 10 10 17 9 9 9 13 13 15 1 1 1 7 7 16 7 7 7 13 13 31 2 2 2 10 10 12 8 8 8 16 16 34 10 10 10 20 20 22 11 11 11 14 14 36 9 9 9 19 19 38 7 7 7 40 40 41 3 3 3 17 17 20 15 15 19 4 4 11 15 15 15 44 44 45 15 15 26 20 20 27 5 5 5 21 21 51 23 23 27 6 6 24 1 2 3 5 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 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 48 49 54 55 11 12 18 12 18 18 9 14 28 14 28 28 10 17 29 17 29 29 13 15 30 15 30 30 7 16 21 16 21 21 13 31 32 31 32 32 10 12 33 12 33 33 16 34 35 34 35 35 20 22 23 22 23 23 14 36 37 36 37 37 19 38 39 38 39 39 40 41 42 41 42 42 17 20 43 20 43 43 19 24 24 11 25 25 44 45 46 45 46 46 26 47 47 27 50 50 21 51 52 51 52 52 27 53 53 24 26 26 108.9229 108.2973 109.4073 106.9725 99.6709 107.8092 113.201 117.2591 108.2004 110.4178 112.941 103.5975 106.1758 119.7573 106.8998 106.6021 108.8971 110.9411 108.8666 112.4934 108.532 107.0124 108.1142 112.3034 107.5288 115.1586 107.2582 106.0937 112.1734 104.6762 102.5339 104.0294 116.6288 116.3854 111.3871 111.0751 110.5013 106.4877 109.174 108.0744 109.7432 108.1971 108.3538 112.4521 109.0423 108.9655 103.8347 112.4614 110.9316 111.5234 110.777 107.3632 108.1894 110.6324 110.5756 109.8666 111.2357 106.3537 106.4417 111.6216 108.18 111.1867 111.8136 107.6033 110.3102 110.3673 111.0405 108.6979 108.5843 107.7614 109.9943 111.8786 112.2034 107.958 107.7348 106.8715 106.9825 114.4366 109.2386 108.222 108.5888 109.2107 115.9922 123.0681 120.8761 122.4303 118.5901 118.7186 112.0858 110.2631 109.9913 108.3234 108.243 107.8097 124.7755 114.7679 120.4529 123.1676 120.8074 116.0071 111.8036 110.1775 109.8407 108.7032 108.7479 107.4531 121.9339 121.3475 116.7182 121.7729 122.4626 115.7643 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 48 48 48 49 49 49 54 54 54 55 55 55 11 11 11 12 12 12 18 18 18 8 8 8 12 12 12 18 18 18 8 8 8 11 11 11 18 18 18 8 8 8 11 11 11 12 12 12 7 7 7 14 14 14 28 28 28 7 7 7 9 9 9 28 28 28 8 8 8 17 17 17 29 29 29 8 8 8 10 10 10 29 29 29 9 9 9 15 15 15 30 30 30 9 9 9 13 13 13 30 30 30 1 1 1 7 7 7 21 21 21 1 1 7 7 16 16 7 7 7 31 31 31 32 32 32 8 8 8 34 34 34 35 35 35 10 10 22 22 23 23 10 10 10 20 20 20 23 23 23 10 10 20 20 22 22 9 9 9 38 38 38 39 39 39 3 3 17 17 43 43 15 15 19 19 4 4 4 11 11 11 15 15 47 47 20 20 50 50 23 23 53 1 1 1 2 2 2 3 3 3 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 20 20 20 20 21 21 21 21 21 21 23 23 23 23 24 24 24 24 26 26 26 11 11 11 13 13 13 19 19 19 25 25 25 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 18 18 18 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 17 17 17 17 17 17 17 17 17 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 21 21 21 21 21 21 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 24 24 24 24 25 25 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 7 16 21 10 12 33 17 20 43 21 51 52 9 14 28 9 14 28 9 14 28 1 16 21 1 16 21 1 16 21 13 31 32 13 31 32 13 31 32 40 41 42 40 41 42 40 41 42 10 17 29 10 17 29 10 17 29 16 34 35 16 34 35 16 34 35 13 15 30 13 15 30 13 15 30 19 38 39 19 38 39 19 38 39 2 12 33 2 12 33 2 12 33 20 22 23 20 22 23 20 22 23 14 36 37 14 36 37 14 36 37 4 25 4 25 4 25 2 10 33 2 10 33 2 10 33 11 36 37 11 36 37 11 36 37 19 24 19 24 19 24 44 45 46 44 45 46 44 45 46 26 47 26 47 26 47 3 20 43 3 20 43 3 20 43 15 24 15 24 15 24 27 50 27 50 5 51 52 5 51 52 27 53 27 53 6 26 6 26 6 24 6 59.7176 171.887 -66.1861 -170.3008 -47.2689 70.7331 179.6086 -60.5303 62.247 3.851 124.8462 -116.9703 178.2385 47.1765 -64.9246 -58.8908 170.0472 57.9462 63.545 -67.517 -179.6181 71.7573 -40.8142 -170.4354 -44.1437 -156.7153 73.6636 -169.7717 77.6568 -51.9644 55.5053 -63.0217 177.04 166.8515 48.3245 -71.6138 -68.6272 172.8458 52.9075 -172.6393 -52.661 67.4517 77.8901 -162.1316 -42.0188 -51.6672 68.3111 -171.5762 60.8454 -174.8237 -57.3184 -176.7391 -52.4082 65.0971 -55.5626 68.7683 -173.7265 -35.138 -155.8466 83.8967 -162.0239 77.2675 -42.9892 76.6519 -44.0567 -164.3134 -57.5677 174.2877 57.9425 179.0226 50.8779 -65.4672 60.8067 -67.3379 176.3169 -179.1 60.7656 -58.6705 -56.8381 -176.9725 63.5914 62.2689 -57.8655 -177.3016 177.832 57.3468 -63.6266 -55.67 -176.1552 62.8714 62.1449 -58.3403 -179.3138 -47.2433 73.1503 -169.288 -171.5718 -51.1782 66.3836 69.9612 -169.6453 -52.0835 -97.7577 140.7551 22.5536 20.1194 -101.3678 140.4308 149.8868 28.3997 -89.8018 97.4742 -76.5697 -25.4801 160.4761 -148.9469 37.0092 -179.2308 -57.8586 63.1588 -57.9882 63.3839 -175.5986 58.4657 179.8379 -59.1446 9.0408 130.8048 -108.8969 130.3794 -107.8566 12.4417 -110.0997 11.6643 131.9626 54.592 -122.5251 -66.2787 116.6042 176.2306 -0.8865 -51.4422 69.3189 -171.9143 67.945 -171.2939 -52.527 -171.5645 -50.8034 67.9634 122.6287 -58.0723 2.3907 -178.3102 -117.2122 62.0868 -176.6497 59.5759 -58.8618 -55.5152 -179.2896 62.2728 61.4573 -62.3171 179.2452 179.3131 -3.5017 -61.5205 115.6647 56.5206 -126.2941 -1.1577 177.2422 -178.1384 0.2614 -3.4067 -125.2537 118.0478 170.8687 49.0217 -67.6768 -1.8129 178.3867 178.9255 -0.8749 -178.2865 1.8666 3.2426 -176.6042 179.7632 -0.3911 -0.4277 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 348.22109999999975 AuxInfo=1/0/N:22,18,26,14,23,16,24,17,12,25,27,9,8,20,19,13,21,10,15,7,11,5,6,3,2,4,1/CRV:3.3,5.3,7.3,11.3,14.3,17.3,23.1,26.1/rA:55OOOO1OO1CCCCCCCCCCCCCC3C3CC3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s9;s1s7;s7;s2s10s12;s8;s10;s11s14;s9;s7;s3s17;s15s19;s4s11;s15;s15;s20;s5s21;s23;s6s24s26;s8;s9;s10;s12;s12;s13;s14;s14;s16;s16;s17;s17;s18;s18;s18;s19;s22;s22;s22;s23;s1;s2;s24;s25;s25;s26;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4455703 0.1015407 0.0913785 -18.72905 -10.00130 -9.97462 -9.96541 -9.96307 -9.96245 -9.96203 -9.94251 -9.92541 -9.92504 -9.92444 -9.91691 -9.91124 -9.90906 -9.90664 -9.90315 -9.90290 -9.90141 -9.90135 -9.89871 -9.89683 -9.89416 -1.00903 -0.97759 -0.96008 -0.95888 -0.95877 -0.94907 -0.81125 -0.79360 -0.74854 -0.73103 -0.71098 -0.70560 -0.68924 -0.67621 -0.65651 -0.64300 -0.63017 -0.61080 -0.58170 -0.56891 -0.55800 -0.55034 -0.53099 -0.51861 -0.51583 -0.51108 -0.48932 -0.48652 -0.47172 -0.46687 -0.45766 -0.44908 -0.43787 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0.39510 0.40415 0.40593 0.41170 0.42005 0.42054 0.43260 0.44021 0.44320 0.45237 0.45604 0.45931 0.46577 0.46993 0.47873 0.49116 0.49392 0.49836 0.50103 0.50571 0.51067 0.51627 0.52504 0.52758 0.53294 0.54276 0.55036 0.55795 0.56893 0.57602 0.58024 0.59145 0.60062 0.60753 0.61698 0.62493 0.62967 0.64022 0.64477 0.65918 0.66472 0.67699 0.67874 0.69867 0.71946 0.74004 0.74865 0.75694 0.76423 0.78334 0.78563 0.80272 0.80854 0.81388 0.82282 0.83549 0.84357 0.85187 0.85852 0.86981 0.87334 0.88282 0.89596 0.90633 0.90832 0.92930 0.93939 0.94752 0.94755 0.95339 0.95923 0.96632 0.97623 0.98223 0.99536 1.00098 1.02553 1.03197 1.04644 1.04893 1.06310 1.07007 1.07677 1.08440 1.09801 1.10403 1.11829 1.13444 1.15265 1.16269 1.17193 1.18061 1.19332 1.19561 1.21120 1.22056 1.23013 1.25066 1.25459 1.26496 1.27992 1.28642 1.31189 1.32335 1.34439 1.34477 1.38017 1.40833 1.44554 1.47984 1.50516 1.54668 1.62745 1.65259 1.68485 1.71235 1.71981 1.80118 1.81711 1.85109 22.35177 22.42842 22.51526 22.54798 22.56078 22.57389 22.58908 22.60641 22.61389 22.62632 22.63833 22.65889 22.67888 22.68967 22.69487 22.71356 22.73016 22.75539 22.76851 22.76940 22.79204 41.49452 41.53946 41.54380 41.55308 41.57684 41.58468 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 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6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 1 -4.8034 0.9979 6.4000 8.0640 -207.9522 -155.2742 -162.0585 -1.5010 8.7805 1.4791 -32.8572 19.8208 13.0364 -1.5010 8.7805 1.4791 -114.0088 -57.7688 -7.0245 4.2543 82.9370 180.7728 -10.1181 -0.7465 9.6412 2.3467 -14407.9907 -2230.2491 -976.4347 175.0155 16.6466 -35.9497 20.7566 11.2887 16.9622 -2210.2043 -2236.6634 -520.9672 -13.4354 70.8470 48.9429 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348.22109999999975 AuxInfo=1/0/N:22,18,26,14,23,16,24,17,12,25,27,9,8,20,19,13,21,10,15,7,11,5,6,3,2,4,1/CRV:3.3,5.3,7.3,11.3,14.3,17.3,23.1,26.1/rA:55OOOO1OO1CCCCCCCCCCCCCC3C3CC3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s9;s1s7;s7;s2s10s12;s8;s10;s11s14;s9;s7;s3s17;s15s19;s4s11;s15;s15;s20;s5s21;s23;s6s24s26;s8;s9;s10;s12;s12;s13;s14;s14;s16;s16;s17;s17;s18;s18;s18;s19;s22;s22;s22;s23;s1;s2;s24;s25;s25;s26;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4276877 0.0989871 0.0896665 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= 302 302 302 302 303 MxSgAt= 55 MxSgA2= 55. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F 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= 23871 NPrTT= 120946 LenC2= 20365 LenP2D= 63485. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 5.25D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 302 302 302 303 303 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1266.10771024992 -1265.56235819749 0.545352052434 -1263.83121033678 1.731147860706 -1266.50522026910 -2.674009932319 -1266.64794515544 -0.142724886337 -1266.67293969576 -0.024994540328 -1266.68080086699 -0.007861171226 -1266.68130489493 -0.000504027945 -1266.68135537628 -0.000050481345 -1266.68136226780 -0.000006891521 -1266.68154365545 -0.000181387652 -1266.68154399699 -0.000000341538 -1266.68154452697 -0.000000529984 -1266.68154507263 -0.000000545655 -1266.68154523172 -0.000000159090 -1266.68154524420 -0.000000012484 -1266.68154524455 -0.000000000346 -1266.68154524470 -0.000000000147 -1266.68154524454 0.000000000154 -1266.68154524 19 1.262238754745e+03 -8.399168863015e+03 3.149814066576e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1438349731. IVT= 342052 IEndB= 342052 NGot= 2818572288 MDV= 1397705286 LenX= 1397705286 LenY= 1397598569 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= 53301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.88980223e+00 3.92615900e-01 2.51794610e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 -0.001051895 0.014938909 -0.034641076 0.028252771 -0.011551181 -0.016871325 0.001182555 0.018337476 -0.015909059 -0.008293871 -0.043984818 0.014858027 -0.026051326 -0.007649230 -0.012081851 0.061588896 0.000243514 -0.037684010 0.007192595 -0.005954273 0.005648221 0.007702001 0.003251174 0.005449706 0.003598062 -0.004152251 -0.004382060 -0.005256667 -0.004084461 -0.001691550 0.003660190 0.008585790 0.027343483 -0.004623237 0.003771466 0.000926811 -0.006544692 0.019599539 0.006377875 0.006127833 0.008476764 -0.000763545 0.007695081 -0.003120466 -0.003697783 0.005229944 0.008096019 -0.004540481 -0.004609168 0.000713415 -0.000516975 0.000933346 0.001032008 -0.001029892 -0.003941836 -0.010801313 -0.002785203 -0.021924009 -0.004051691 0.011531128 -0.000341918 0.034332318 -0.000689769 -0.001015226 0.000888055 0.007797611 -0.021324133 -0.003476374 0.011702047 0.007750551 -0.007130325 -0.003416027 0.002277594 -0.000355487 -0.008471253 0.011014703 0.009441673 -0.006405983 -0.040517887 -0.001088874 0.023344782 -0.001771312 -0.004997976 -0.005648313 -0.001791278 -0.000743153 0.009913723 0.000553715 0.000285048 -0.005838933 0.004614531 0.002939689 -0.006915750 -0.003157426 -0.005982811 0.006256054 -0.002761899 0.004640565 0.012834648 0.002375549 0.005004639 -0.001872964 0.002294721 0.002466497 0.006165398 -0.007589241 -0.002146967 0.001811831 -0.004576007 -0.002083671 -0.004446673 -0.002157079 0.004277715 0.003554257 0.004217970 -0.001988209 -0.005789866 -0.004203665 -0.004748184 -0.002177404 0.007207491 0.001869574 0.001242450 -0.003477780 0.006438701 0.001817876 -0.006090427 -0.005531840 0.012831652 -0.004281842 0.006185673 0.001676053 -0.002263866 -0.005578353 0.000203080 0.004841530 -0.000340355 -0.000147848 -0.009769908 -0.001699081 0.002962395 0.000498915 -0.017544980 -0.004862985 -0.008237169 -0.014292893 0.001640020 0.002214990 0.006732069 -0.002928399 0.001442928 0.005073396 -0.003280412 0.005427436 0.011938752 0.009067460 0.005474424 -0.005243343 -0.002646799 0.016233134 0.005489258 0.005106769 -0.003978692 -0.014727137 0.010070828 0.061588896 0.011527063 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1266.71486671031 -1266.71490772336 -0.000041013051 -1266.71490542024 0.000002303115 -1266.71490865640 -0.000003236156 -1266.71490869387 -0.000000037469 -1266.71490877758 -0.000000083712 -1266.71490878255 -0.000000004965 -1266.71490878304 -0.000000000494 -1266.71490878313 -0.000000000089 -1266.71490878306 0.000000000074 -1266.71490878 10 1.260567367305e+03 -8.334957236671e+03 3.118447990402e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1438349731. IVT= 342052 IEndB= 342052 NGot= 2818572288 MDV= 1397705286 LenX= 1397705286 LenY= 1397598569 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= 53301 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 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-9.971325 -9.969210 -9.967949 -9.947785 -9.941063 -9.932939 -9.932587 -9.927626 -9.922485 -9.920072 -9.918240 -9.913713 -9.913553 -9.909400 -9.908718 -9.906769 -9.906183 -9.903493 -0.999072 -0.961262 -0.948245 -0.943328 -0.935285 -0.922785 -0.813119 -0.793521 -0.749358 -0.734074 -0.711810 -0.704626 -0.687796 -0.677843 -0.658111 -0.644522 -0.630731 -0.614233 -0.584290 -0.570371 -0.558555 -0.553326 -0.529400 -0.517162 -0.513114 -0.510663 -0.487366 -0.481082 -0.463545 -0.459414 -0.452518 -0.443666 -0.439865 -0.434995 -0.430234 -0.426312 -0.421422 -0.411190 -0.403548 -0.394920 -0.387974 -0.386227 -0.379261 -0.375143 -0.370424 -0.366542 -0.364294 -0.358311 -0.346915 -0.346041 -0.343985 -0.340583 -0.337711 -0.330306 -0.329794 -0.328261 -0.321819 -0.319780 -0.309800 -0.303982 -0.299132 -0.298080 -0.289304 -0.284641 -0.282564 -0.274744 -0.270144 -0.241402 -0.240725 -0.234732 -0.234306 -0.228778 -0.227542 -0.184257 -0.107115 -0.092651 -0.038756 0.010834 0.021746 0.027052 0.035810 0.048960 0.055838 0.061755 0.063082 0.067726 0.077837 0.083128 0.085169 0.090801 0.092031 0.097293 0.103077 0.112868 0.113325 0.118396 0.120385 0.123050 0.124397 0.127518 0.131928 0.138169 0.144853 0.147319 0.148723 0.151523 0.160366 0.161583 0.165340 0.169570 0.173913 0.178194 0.179493 0.183694 0.186620 0.190084 0.192637 0.195185 0.199578 0.208130 0.213000 0.219553 0.219971 0.225921 0.227665 0.232397 0.242339 0.246684 0.248800 0.258912 0.265761 0.267198 0.276535 0.283197 0.288326 0.292195 0.294066 0.303142 0.308140 0.311635 0.319009 0.321584 0.333249 0.337225 0.342451 0.350871 0.356785 0.359021 0.363019 0.369301 0.376971 0.378954 0.384260 0.390938 0.392625 0.397267 0.402087 0.409974 0.418208 0.424689 0.432014 0.434848 0.436443 0.445872 0.453335 0.459387 0.466121 0.473745 0.479947 0.484172 0.487656 0.496780 0.499072 0.503468 0.505734 0.517136 0.525554 0.530943 0.540380 0.548150 0.555239 0.563981 0.570035 0.580583 0.589466 0.593329 0.603298 0.610181 0.612035 0.630186 0.640323 0.656248 0.665727 0.671987 0.677984 0.687519 0.712449 0.719149 0.739861 0.743171 0.766970 0.777137 0.780234 0.798296 0.802190 0.807733 0.813127 0.830070 0.836008 0.838173 0.856496 0.857510 0.873812 0.883210 0.887879 0.895887 0.914295 0.921235 0.928393 0.940167 0.941482 0.948914 0.955814 0.966370 0.971540 0.978867 0.986070 0.999424 1.010072 1.019453 1.034196 1.037312 1.044417 1.066447 1.070599 1.083897 1.086016 1.100791 1.105927 1.130226 1.135749 1.148466 1.152271 1.170163 1.172293 1.185820 1.204034 1.211799 1.225061 1.236193 1.242582 1.251602 1.269664 1.284734 1.290702 1.319123 1.328290 1.347538 1.364336 1.396355 1.440769 1.460743 1.509997 1.519042 1.604745 1.639301 1.653801 1.672413 1.717380 1.784953 1.792964 1.807929 22.342061 22.413203 22.504258 22.546087 22.550869 22.566166 22.575760 22.593956 22.601538 22.614055 22.629292 22.646655 22.663069 22.668737 22.678674 22.694961 22.712430 22.741882 22.753643 22.761419 22.777016 41.490440 41.515653 41.530030 41.540923 41.548494 41.577453 29.116891 29.117288 29.117600 29.117620 29.118597 29.117534 15.954054 15.957897 15.959284 15.956118 15.958230 15.956685 15.958061 15.957496 15.957842 15.953556 15.957055 15.956371 15.955148 15.955837 15.957025 15.953541 15.955362 15.955872 15.952666 15.955423 15.953577 2.518826 2.534365 2.509591 2.510392 2.636311 2.608825 1.388218 1.447693 1.483353 1.478655 1.544640 1.620759 1.595450 1.540915 1.620591 1.501877 1.522464 1.514768 1.535140 1.441368 1.526276 1.525370 1.515585 1.479261 1.334888 1.557890 1.437067 1.419616 1.395213 1.311758 1.217339 1.704117 1.260512 1.315296 1.297257 1.332099 1.200646 1.197016 1.197372 1.573733 1.532159 1.394253 1.344560 1.357663 1.308962 1.288751 1.339124 1.275704 1.283725 1.610352 1.452559 1.569424 1.603577 1.558663 1.522774 1.583933 1.677016 1.410663 1.678475 1.334845 1.873764 2.214333 1.414371 1.672007 1.789016 1.900399 2.023009 2.117929 1.620613 1.847631 2.184625 2.177325 1.826032 2.360304 2.161570 1.858380 1.399642 1.423791 1.578742 1.501355 1.611523 1.328286 1.661693 1.311031 1.489779 1.319146 1.755459 1.243629 1.307868 1.351133 1.395286 1.412792 1.286098 1.505324 1.324668 1.589258 1.323941 1.466679 1.203994 1.490057 1.408016 1.448451 1.662298 1.449354 1.423061 1.409125 1.418844 1.746475 1.366631 1.522638 1.326559 1.432167 1.696815 1.462934 1.540848 1.526546 1.604126 1.675403 1.652591 1.677999 1.669842 1.562805 1.668228 1.814947 1.616675 1.537254 1.834429 1.962018 1.741379 1.607758 1.572367 1.432855 1.609114 1.702632 1.493154 1.541809 1.442424 1.680768 1.738714 1.810790 1.600790 1.862385 2.111240 2.095303 1.886407 2.110896 1.979946 2.073801 2.204008 2.058658 1.963093 1.900197 2.301027 2.239477 1.974981 2.112667 2.160799 2.001855 1.964225 1.905973 2.439484 2.216096 2.444585 2.165950 2.091804 2.029627 1.789778 2.327898 2.023752 2.061865 2.241217 2.273883 2.052630 2.006201 2.390285 2.248933 1.906598 2.032186 2.110135 2.230702 2.426447 2.237890 2.355196 2.102268 2.106630 2.264807 2.293129 2.213585 2.217346 2.250831 2.372381 2.419494 2.050794 2.265138 2.095134 2.302081 2.384559 2.431127 2.457833 2.270556 2.331567 2.502253 2.560940 2.497417 2.791606 2.679330 2.626811 2.599147 2.709778 2.847462 2.772580 2.712567 2.930171 2.786051 2.692602 2.642611 2.733490 2.941453 2.872355 2.827906 2.965756 2.873292 2.891606 2.828451 2.841134 2.865815 2.849442 2.927357 2.933654 2.804408 2.945512 2.836081 2.952720 2.727411 2.892835 2.848911 2.821393 2.712997 2.872540 2.811416 2.847450 2.889560 2.825925 2.910372 2.778880 2.822744 2.777166 2.976808 2.885667 2.783125 2.905685 2.961006 2.779020 2.864419 2.913393 2.937749 3.042959 2.997875 2.994860 2.939824 3.190462 3.159534 3.182937 3.268900 3.529162 4.055423 4.520281 4.644768 5.126488 4.981229 5.115652 5.020873 57.415324 57.418101 57.415441 57.412806 57.393838 57.391842 57.410836 57.410372 57.397718 57.394668 57.397445 57.404836 57.392095 57.378558 57.392294 57.401957 57.402656 57.397373 57.397525 57.404207 57.393355 105.850292 105.844258 105.843568 105.844531 105.843420 105.842335 1.260567367305D+03 PT13658.600S Sat Sep 2 12:53:42 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S 1.13228 0.85941 0.94343 0.91983 1.34103 1.06891 1.05479 0.52186 0.26055 0.31443 1.13227 0.85949 0.93992 0.91673 1.21680 0.97732 1.27625 0.43088 0.20658 0.46922 1.13229 0.85945 0.94398 0.90995 1.08153 1.14818 1.23460 0.27310 0.39456 0.43915 1.13248 0.85917 0.97260 0.86354 1.34520 1.07252 0.97407 0.43571 0.22070 0.32200 1.13229 0.85951 0.94578 0.89353 1.15506 1.16088 1.15202 0.39667 0.35001 0.36226 1.13246 0.85921 0.97324 0.84285 1.04776 1.35845 0.99036 0.24701 0.45887 0.31108 1.17432 0.81379 0.71722 0.53928 0.85745 0.87740 0.85895 -0.05749 -0.03829 -0.12705 1.17427 0.81387 0.71568 0.61128 0.87169 0.85848 0.91397 0.03186 0.01880 0.10544 1.17427 0.81390 0.71645 0.61669 0.87397 0.85187 0.91121 0.07211 0.04581 0.08363 1.17436 0.81390 0.71930 0.62659 0.83033 0.85780 0.91439 -0.02243 0.06723 0.16356 1.17435 0.81365 0.73471 0.55702 0.91225 0.90975 0.73841 0.02241 0.05803 -0.03796 1.17424 0.81399 0.71854 0.68155 0.87511 0.89395 0.91940 0.14016 0.19270 0.23948 1.17438 0.81393 0.73698 0.58754 0.87013 0.77952 0.91328 0.09789 0.07342 0.16223 1.17422 0.81412 0.71998 0.63764 0.85322 0.90645 0.92743 0.07617 0.17294 0.31201 1.17431 0.81376 0.71705 0.65198 0.86554 0.86994 0.86109 0.07006 -0.10617 -0.02389 1.17422 0.81410 0.71974 0.64276 0.89464 0.85409 0.94110 0.14465 0.08814 0.25753 1.17423 0.81406 0.72353 0.64434 0.86267 0.90725 0.91991 0.07547 0.17997 0.21937 1.17418 0.81421 0.71830 0.75205 0.93210 0.93477 0.86864 0.25056 0.27056 0.16118 1.17433 0.81392 0.73653 0.60518 0.86973 0.79830 0.92451 0.12132 0.06269 0.18993 1.17446 0.81371 0.75494 0.39487 0.88332 0.89026 0.78589 -0.05146 -0.17028 0.06212 1.17458 0.81358 0.79697 0.31359 0.96174 0.84507 0.67617 0.12173 0.07863 0.15288 1.17421 0.81420 0.72249 0.72648 0.93603 0.93340 0.85544 0.26725 0.24987 0.14043 1.17445 0.81383 0.76310 0.47128 0.88552 0.92399 0.77704 0.03480 0.08966 0.16094 1.17435 0.81387 0.74757 0.60142 0.89695 0.92933 0.81342 0.20976 0.23656 0.21569 1.17426 0.81409 0.74482 0.61304 0.79829 0.87574 0.97938 0.08378 0.08313 0.24696 1.17437 0.81394 0.75344 0.56058 0.89831 0.92564 0.81372 0.15160 0.15336 0.20407 1.17451 0.81386 0.79275 0.33574 0.82929 0.94145 0.75186 0.08318 -0.02380 0.13019 0.51787 0.20706 0.52532 0.23722 0.51374 0.22655 0.51511 0.24654 0.51698 0.23841 0.52867 0.24536 0.52029 0.24223 0.52124 0.23267 0.51926 0.24932 0.51352 0.23574 0.51823 0.23396 0.51418 0.23334 0.51216 0.22360 0.51860 0.25003 0.51772 0.25407 0.52410 0.25656 0.51817 0.25827 0.51528 0.25066 0.51171 0.23757 0.51689 0.23821 0.49315 0.14565 0.49725 0.15534 0.51335 0.20130 0.51590 0.21208 0.51672 0.26637 0.51603 0.22177 0.49784 0.15174 0.49394 0.15192 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 O O O O O O C C C C C C C C C C C C C C C C C C C C C 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 -0.416535 -0.425455 -0.416789 -0.197981 -0.408010 -0.221285 0.384411 -0.115328 -0.159901 -0.145027 0.117384 -0.649128 -0.209316 -0.594183 0.106315 -0.530961 -0.520797 -0.876545 -0.296438 0.462182 0.065058 -0.819804 -0.094626 -0.638924 -0.413502 -0.449033 0.170967 0.275074 0.237458 0.259713 0.238348 0.244612 0.225975 0.237484 0.246090 0.231416 0.250740 0.247805 0.252478 0.264232 0.231371 0.228212 0.219347 0.223564 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0.01083 0.02175 0.02705 0.03581 0.04896 0.05584 0.06176 0.06308 0.06773 0.07784 0.08313 0.08517 0.09080 0.09203 0.09729 0.10308 0.11287 0.11333 0.11840 0.12039 0.12305 0.12440 0.12752 0.13193 0.13817 0.14485 0.14732 0.14872 0.15152 0.16037 0.16158 0.16534 0.16957 0.17391 0.17819 0.17949 0.18369 0.18662 0.19008 0.19264 0.19518 0.19958 0.20813 0.21300 0.21955 0.21997 0.22592 0.22767 0.23240 0.24234 0.24668 0.24880 0.25891 0.26576 0.26720 0.27654 0.28320 0.28833 0.29219 0.29407 0.30314 0.30814 0.31164 0.31901 0.32158 0.33325 0.33723 0.34245 0.35087 0.35679 0.35902 0.36302 0.36930 0.37697 0.37895 0.38426 0.39094 0.39263 0.39727 0.40209 0.40997 0.41821 0.42469 0.43201 0.43485 0.43644 0.44587 0.45334 0.45939 0.46612 0.47374 0.47995 0.48417 0.48766 0.49678 0.49907 0.50347 0.50573 0.51714 0.52555 0.53094 0.54038 0.54815 0.55524 0.56398 0.57004 0.58058 0.58947 0.59333 0.60330 0.61018 0.61203 0.63019 0.64032 0.65625 0.66573 0.67199 0.67798 0.68752 0.71245 0.71915 0.73986 0.74317 0.76697 0.77714 0.78023 0.79830 0.80219 0.80773 0.81313 0.83007 0.83601 0.83817 0.85650 0.85751 0.87381 0.88321 0.88788 0.89589 0.91429 0.92124 0.92839 0.94017 0.94148 0.94891 0.95581 0.96637 0.97154 0.97887 0.98607 0.99942 1.01007 1.01945 1.03420 1.03731 1.04442 1.06645 1.07060 1.08390 1.08602 1.10079 1.10593 1.13023 1.13575 1.14847 1.15227 1.17016 1.17229 1.18582 1.20403 1.21180 1.22506 1.23619 1.24258 1.25160 1.26966 1.28473 1.29070 1.31912 1.32829 1.34754 1.36434 1.39635 1.44077 1.46074 1.51000 1.51904 1.60474 1.63930 1.65380 1.67241 1.71738 1.78495 1.79296 1.80793 22.34206 22.41320 22.50426 22.54609 22.55087 22.56617 22.57576 22.59396 22.60154 22.61406 22.62929 22.64666 22.66307 22.66874 22.67867 22.69496 22.71243 22.74188 22.75364 22.76142 22.77702 41.49044 41.51565 41.53003 41.54092 41.54849 41.57745 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.79947 -18.79879 -18.78006 -18.77264 -18.76643 -18.73323 -10.02030 -9.99382 -9.97410 -9.97132 -9.96921 -9.96795 -9.94779 -9.94106 -9.93294 -9.93259 -9.92763 -9.92248 -9.92007 -9.91824 -9.91371 -9.91355 -9.90940 -9.90872 -9.90677 -9.90618 -9.90349 -0.99907 -0.96126 -0.94824 -0.94333 -0.93529 -0.92279 -0.81312 -0.79352 -0.74936 -0.73407 -0.71181 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0.98391 0.26776 0.46838 0.32254 1.17437 0.81380 0.71625 0.55295 0.84644 0.86982 0.85690 -0.04846 -0.02404 -0.10904 1.17431 0.81389 0.71491 0.62076 0.86348 0.85064 0.90905 0.03074 0.02929 0.10660 1.17430 0.81392 0.71472 0.62740 0.86821 0.85008 0.90188 0.07934 0.04108 0.07709 1.17439 0.81392 0.71987 0.62692 0.82643 0.85629 0.90928 -0.02744 0.07480 0.17730 1.17452 0.81362 0.73218 0.62140 0.88724 0.90381 0.70383 -0.01175 0.05115 -0.01811 1.17428 0.81401 0.71715 0.69462 0.87261 0.88794 0.90917 0.13415 0.19701 0.23140 1.17446 0.81391 0.73589 0.60177 0.86599 0.73708 0.92882 0.06916 0.02696 0.17281 1.17427 0.81416 0.71929 0.66041 0.84070 0.89734 0.92458 0.08500 0.16688 0.27124 1.17434 0.81376 0.71653 0.65708 0.85642 0.87043 0.85854 0.06449 -0.10362 -0.00944 1.17428 0.81413 0.72016 0.65901 0.88732 0.83512 0.94139 0.15870 0.08341 0.24736 1.17426 0.81408 0.72290 0.65782 0.85523 0.90207 0.91640 0.06996 0.18238 0.21736 1.17420 0.81423 0.71772 0.75334 0.92627 0.93305 0.86175 0.23447 0.26133 0.15251 1.17439 0.81393 0.73396 0.62481 0.85759 0.77951 0.92558 0.10466 0.04831 0.19648 1.17447 0.81373 0.75420 0.41850 0.86583 0.88968 0.79247 -0.02266 -0.17176 0.05190 1.17469 0.81362 0.79459 0.39568 0.94760 0.81909 0.66948 0.10609 0.07963 0.15937 1.17425 0.81422 0.72209 0.73774 0.93358 0.93100 0.83951 0.26251 0.24577 0.13663 1.17449 0.81384 0.76191 0.51450 0.87106 0.92957 0.76777 0.03987 0.14228 0.14505 1.17438 0.81390 0.74647 0.61140 0.87779 0.92782 0.81399 0.20080 0.22816 0.20835 1.17431 0.81413 0.74185 0.61947 0.78685 0.87513 0.96187 0.08417 0.08777 0.20145 1.17441 0.81398 0.75201 0.57913 0.87963 0.91825 0.81436 0.13854 0.13320 0.20978 1.17458 0.81390 0.79001 0.35448 0.81328 0.93182 0.74398 0.08307 -0.01342 0.13646 0.51354 0.22407 0.51763 0.26001 0.51138 0.23531 0.51170 0.27429 0.51099 0.24707 0.52032 0.25518 0.51556 0.25336 0.51580 0.24811 0.51464 0.25700 0.50969 0.23829 0.51437 0.23868 0.51075 0.24184 0.50862 0.23375 0.51393 0.26754 0.51312 0.25436 0.51516 0.27710 0.51324 0.27322 0.51175 0.23818 0.50936 0.24340 0.50802 0.18954 0.48441 0.16743 0.48634 0.16724 0.50907 0.21745 0.50535 0.23522 0.50756 0.26890 0.51056 0.23834 0.48659 0.16586 0.47099 0.16440 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 O O O O O O C C C C C C C C C C C C C C C C C C C C C 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 -0.437683 -0.466853 -0.434038 -0.243267 -0.443744 -0.250159 0.351018 -0.113678 -0.148016 -0.151759 0.142122 -0.632325 -0.126861 -0.553876 0.101470 -0.520876 -0.512446 -0.828867 -0.259225 0.433635 0.040158 -0.797283 -0.160332 -0.603057 -0.347013 -0.413303 0.171842 0.262390 0.222360 0.253318 0.214012 0.241936 0.224497 0.231082 0.236098 0.228352 0.252015 0.246951 0.247413 0.257632 0.218528 0.232515 0.207743 0.213531 0.250071 0.247241 0.302431 0.348160 0.346423 0.273484 0.259432 0.223543 0.251100 0.347542 0.364611 0.00000 -1.51221688e+00 1.60995423e-01 1.89313317e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.8437 0.4092 4.8119 6.1721 -226.6371 -156.3809 -162.9836 -1.6722 18.1748 2.3717 -44.6365 25.6196 19.0169 -1.6722 18.1748 2.3717 42.7393 -67.0055 -10.1995 -12.0500 79.6270 126.6051 -15.2962 -4.6852 -0.9762 -0.6902 -16162.8597 -2305.4047 -1072.3931 46.5355 624.2408 -61.0359 12.1485 108.1820 24.0132 -2215.7943 -2364.5183 -540.2700 12.1581 46.2611 34.7025 0 -1266.7149088 6.174E-9 3.785E-5 -33.1861812,19.0475793,14.138602,-1.243266,13.5125105,1.7632958 C01 [X(C21H28O6)] -1.5122169 0.1609954 1.8931332 @ -0.000022921 0.000006287 -0.000114569 0.000009976 0.000047914 0.000005692 -0.000015324 -0.000027005 -0.000012903 -0.000020314 -0.000065355 0.000006592 -0.000008211 0.000044107 -0.000010270 -0.000104872 0.000000221 0.000072237 0.000000188 -0.000001359 -0.000067306 -0.000003301 -0.000016094 0.000003357 -0.000018801 0.000019461 0.000006368 0.000017049 -0.000030534 -0.000010535 -0.000004412 0.000049271 0.000208787 0.000013470 0.000017863 0.000059053 -0.000004070 -0.000060517 -0.000042330 0.000040151 0.000014891 0.000008478 -0.000021842 -0.000020791 0.000085614 -0.000023590 -0.000028462 -0.000045901 0.000009565 -0.000034388 0.000008104 -0.000006951 0.000009084 0.000022079 -0.000003913 0.000060603 -0.000033442 0.000057367 -0.000007819 -0.000016609 0.000063401 0.000057574 -0.000033124 -0.000003156 0.000010487 -0.000085309 -0.000004957 0.000013289 -0.000008895 -0.000063727 0.000029163 0.000072306 -0.000077962 -0.000016064 -0.000030758 -0.000058066 -0.000004722 0.000046408 0.000168833 0.000000224 -0.000170592 0.000001706 -0.000001840 0.000000475 -0.000004491 0.000006443 0.000008458 -0.000001865 0.000007521 -0.000004885 0.000001606 -0.000013276 -0.000020035 -0.000006033 -0.000008528 -0.000006074 0.000011704 0.000003188 0.000012129 -0.000007875 0.000004761 -0.000004232 0.000000904 0.000004483 0.000011717 -0.000000290 -0.000000553 0.000007835 -0.000000330 0.000002312 0.000001846 -0.000013104 0.000019946 -0.000004530 -0.000004108 0.000009058 -0.000012310 0.000000475 -0.000010808 0.000001989 -0.000006695 -0.000000044 -0.000004757 0.000000554 0.000008451 0.000009339 0.000006530 0.000000196 0.000010556 0.000002214 -0.000011842 0.000008250 0.000003039 -0.000010424 0.000010405 0.000009943 0.000003096 0.000003339 0.000006925 -0.000006822 0.000000409 0.000015639 -0.000029471 0.000009937 -0.000007729 -0.000013326 0.000000153 0.000015639 0.000010373 -0.000008104 0.000012249 0.000008861 -0.000003948 0.000018432 0.000010506 0.000021474 0.000009728 -0.000004184 -0.000017993 0.000002780 0.000004654 0.000001811 0.000018840 -0.000060063 0.000044214 348.22109999999975 AuxInfo=1/0/N:22,18,26,14,23,16,24,17,12,25,27,9,8,20,19,13,21,10,15,7,11,5,6,3,2,4,1/CRV:3.3,5.3,7.3,11.3,14.3,17.3,23.1,26.1/rA:55OOOO1OO1CCCCCCCCCCCCCC3C3CC3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s9;s1s7;s7;s2s10s12;s8;s10;s11s14;s9;s7;s3s17;s15s19;s4s11;s15;s15;s20;s5s21;s23;s6s24s26;s8;s9;s10;s12;s12;s13;s14;s14;s16;s16;s17;s17;s18;s18;s18;s19;s22;s22;s22;s23;s1;s2;s24;s25;s25;s26;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2161 CBGUSER 000152139 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C21H28O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 348.22109999999975 0 1 AuxInfo=1/0/N:22,18,26,14,23,16,24,17,12,25,27,9,8,20,19,13,21,10,15,7,11,5,6,3,2,4,1/CRV:3.3,5.3,7.3,11.3,14.3,17.3,23.1,26.1/rA:55OOOO1OO1CCCCCCCCCCCCCC3C3CC3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s9;s1s7;s7;s2s10s12;s8;s10;s11s14;s9;s7;s3s17;s15s19;s4s11;s15;s15;s20;s5s21;s23;s6s24s26;s8;s9;s10;s12;s12;s13;s14;s14;s16;s16;s17;s17;s18;s18;s18;s19;s22;s22;s22;s23;s1;s2;s24;s25;s25;s26;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3818.inp" -scrdir="/scratch/" chk=000152139-Freq.chk nprocshared=12 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 000152139 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000395 0.000078 0.150337 0.023352 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.870556e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2689.2269731979 326 760 326 101 101 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F C21H28O6 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 0 348.22109999999975 AuxInfo=1/0/N:22,18,26,14,23,16,24,17,12,25,27,9,8,20,19,13,21,10,15,7,11,5,6,3,2,4,1/CRV:3.3,5.3,7.3,11.3,14.3,17.3,23.1,26.1/rA:55OOOO1OO1CCCCCCCCCCCCCC3C3CC3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s9;s1s7;s7;s2s10s12;s8;s10;s11s14;s9;s7;s3s17;s15s19;s4s11;s15;s15;s20;s5s21;s23;s6s24s26;s8;s9;s10;s12;s12;s13;s14;s14;s16;s16;s17;s17;s18;s18;s18;s19;s22;s22;s22;s23;s1;s2;s24;s25;s25;s26;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4276877 0.0989871 0.0896665 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= 23871 NPrTT= 120946 LenC2= 20365 LenP2D= 63485. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 5.25D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 302 302 302 303 303 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1266.16508667285 -1265.53632302105 0.628763651800 -1263.82275228839 1.713570732660 -1266.51683581088 -2.694083522491 -1266.67462109056 -0.157785279685 -1266.70352024815 -0.028899157589 -1266.71368307339 -0.010162825241 -1266.71425028933 -0.000567215937 -1266.71433476888 -0.000084479552 -1266.71434497314 -0.000010204257 -1266.71486732862 -0.000522355477 -1266.71484531535 0.000022013262 -1266.71487104786 -0.000025732507 -1266.71487150875 -0.000000460885 -1266.71487166940 -0.000000160658 -1266.71487173166 -0.000000062259 -1266.71487173527 -0.000000003610 -1266.71487173576 -0.000000000484 -1266.71487173586 -0.000000000103 -1266.71487173588 -0.000000000015 -1266.71487174 20 1.260567551090e+03 -8.334957519328e+03 3.118448123304e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1438351579. IVT= 343900 IEndB= 343900 NGot= 2818572288 MDV= 1397703438 LenX= 1397703438 LenY= 1397596721 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= 53301 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= 55. Will process 56 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571408 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1438023792. 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= 53301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 165 vectors produced by pass 0 Test12= 2.27D-14 1.00D-09 XBig12= 4.91D+02 1.37D+01. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 2.27D-14 1.00D-09 XBig12= 2.78D+02 3.45D+00. 165 vectors produced by pass 2 Test12= 2.27D-14 1.00D-09 XBig12= 7.82D-01 4.88D-02. 165 vectors produced by pass 3 Test12= 2.27D-14 1.00D-09 XBig12= 6.19D-04 1.94D-03. 99 vectors produced by pass 4 Test12= 2.27D-14 1.00D-09 XBig12= 6.91D-08 1.90D-05. 8 vectors produced by pass 5 Test12= 2.27D-14 1.00D-09 XBig12= 4.95D-12 1.27D-07. 1 vectors produced by pass 6 Test12= 2.27D-14 1.00D-09 XBig12= 2.54D-15 3.55D-09. InvSVY: IOpt=1 It= 1 EMax= 7.66D-15 Solved reduced A of dimension 768 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 241.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 316.037 -3.850 223.072 -28.408 -1.404 185.070 510.794 -2.725 398.373 -107.041 -11.513 385.017 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8536.100S Sat Sep 2 13:05:43 2017 -18.79947 -18.79879 -18.78006 -18.77264 -18.76642 -18.73323 -10.02030 -9.99383 -9.97409 -9.97133 -9.96921 -9.96795 -9.94778 -9.94106 -9.93294 -9.93258 -9.92762 -9.92248 -9.92006 -9.91824 -9.91371 -9.91355 -9.90940 -9.90872 -9.90677 -9.90618 -9.90349 -0.99907 -0.96126 -0.94824 -0.94333 -0.93528 -0.92279 -0.81312 -0.79352 -0.74936 -0.73407 -0.71181 -0.70463 -0.68780 -0.67784 -0.65811 -0.64452 -0.63073 -0.61423 -0.58429 -0.57037 -0.55855 -0.55332 -0.52940 -0.51716 -0.51311 -0.51066 -0.48736 -0.48108 -0.46354 -0.45941 -0.45252 -0.44366 -0.43986 -0.43499 -0.43023 -0.42631 -0.42142 -0.41119 -0.40355 -0.39492 -0.38797 -0.38623 -0.37926 -0.37514 -0.37042 -0.36654 -0.36429 -0.35831 -0.34691 -0.34604 -0.34398 -0.34058 -0.33771 -0.33030 -0.32979 -0.32826 -0.32182 -0.31978 -0.30980 -0.30398 -0.29913 -0.29808 -0.28930 -0.28464 -0.28256 -0.27474 -0.27014 -0.24140 -0.24073 -0.23473 -0.23431 -0.22878 -0.22754 -0.18426 -0.10711 -0.09265 -0.03875 0.01084 0.02175 0.02705 0.03581 0.04896 0.05584 0.06176 0.06308 0.06773 0.07784 0.08313 0.08517 0.09080 0.09203 0.09729 0.10308 0.11287 0.11333 0.11840 0.12039 0.12305 0.12440 0.12752 0.13193 0.13817 0.14485 0.14732 0.14873 0.15152 0.16037 0.16158 0.16534 0.16957 0.17391 0.17820 0.17949 0.18369 0.18662 0.19008 0.19264 0.19519 0.19958 0.20813 0.21300 0.21956 0.21997 0.22592 0.22767 0.23240 0.24234 0.24669 0.24880 0.25891 0.26576 0.26720 0.27653 0.28320 0.28833 0.29220 0.29407 0.30314 0.30814 0.31164 0.31901 0.32159 0.33325 0.33723 0.34245 0.35087 0.35679 0.35902 0.36302 0.36931 0.37697 0.37896 0.38426 0.39094 0.39263 0.39727 0.40209 0.40998 0.41821 0.42469 0.43202 0.43485 0.43645 0.44588 0.45334 0.45939 0.46613 0.47375 0.47994 0.48418 0.48767 0.49678 0.49908 0.50347 0.50574 0.51714 0.52556 0.53096 0.54039 0.54816 0.55524 0.56399 0.57005 0.58059 0.58947 0.59334 0.60330 0.61019 0.61204 0.63019 0.64032 0.65624 0.66573 0.67199 0.67798 0.68752 0.71245 0.71915 0.73986 0.74318 0.76698 0.77714 0.78024 0.79830 0.80219 0.80774 0.81313 0.83007 0.83601 0.83818 0.85650 0.85751 0.87382 0.88321 0.88788 0.89589 0.91430 0.92124 0.92840 0.94016 0.94149 0.94892 0.95581 0.96637 0.97154 0.97887 0.98607 0.99943 1.01007 1.01946 1.03420 1.03731 1.04442 1.06645 1.07060 1.08389 1.08602 1.10079 1.10593 1.13023 1.13575 1.14846 1.15227 1.17016 1.17229 1.18582 1.20403 1.21181 1.22506 1.23620 1.24258 1.25160 1.26967 1.28474 1.29070 1.31913 1.32829 1.34753 1.36433 1.39635 1.44077 1.46074 1.51000 1.51904 1.60475 1.63930 1.65380 1.67242 1.71738 1.78495 1.79296 1.80793 22.34206 22.41320 22.50426 22.54609 22.55087 22.56617 22.57576 22.59396 22.60154 22.61406 22.62929 22.64666 22.66307 22.66874 22.67868 22.69496 22.71243 22.74188 22.75364 22.76142 22.77702 41.49044 41.51565 41.53003 41.54092 41.54850 41.57745 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 O O O O O O C C C C C C C C C C C C C C C C C C C C C 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 -0.437669 -0.466861 -0.434046 -0.243278 -0.443749 -0.250156 0.350985 -0.113459 -0.148097 -0.151737 0.141980 -0.632246 -0.126810 -0.553936 0.101357 -0.520786 -0.512413 -0.828817 -0.259202 0.433685 0.040198 -0.797302 -0.160283 -0.603110 -0.346988 -0.413303 0.171832 0.262350 0.222347 0.253325 0.213968 0.241907 0.224477 0.231086 0.236110 0.228334 0.252003 0.246967 0.247399 0.257619 0.218511 0.232508 0.207727 0.213536 0.250089 0.247246 0.302416 0.348159 0.346420 0.273496 0.259423 0.223531 0.251100 0.347545 0.364612 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O O O O C C C C C C C C C C C C C C C C C C C C C -0.089509 -0.120442 -0.086501 -0.243278 -0.079138 -0.250156 0.350985 0.148891 0.074250 0.101588 0.141980 -0.176372 0.097666 -0.086740 0.101357 -0.040448 -0.018047 -0.120179 -0.051475 0.433685 0.040198 -0.086431 0.142133 -0.329614 0.135965 -0.162203 0.171832 0.00000 -1.52091712e+00 1.51156888e-01 1.88686967e+00 3.16037104e+02 -3.84973254e+00 2.23072493e+02 -2.84075921e+01 -1.40386218e+00 1.85070358e+02 -2.8358 -0.0008 -0.0007 -0.0004 6.6876 12.2637 21.0289 33.3691 37.9587 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.4141 32.9185 37.7263 56.6115 71.1501 84.0132 102.1405 112.7982 152.0268 160.8502 166.6276 170.3797 186.3319 199.1107 209.4017 224.7155 232.7203 247.7641 255.1851 264.1588 273.0228 282.8224 302.8155 311.5158 313.6857 329.3146 335.1484 351.4894 365.4425 374.1759 381.4493 385.9638 397.7268 401.8084 412.9290 433.8521 442.2445 462.5111 483.5710 499.0458 513.7181 526.0098 550.1963 573.3593 591.4396 593.6433 633.0213 664.5406 694.4431 703.8942 708.4789 740.5707 761.4597 786.6392 816.6225 824.6245 855.3301 876.1803 890.0695 902.4993 909.1966 923.3238 933.5831 934.5627 949.9145 959.3695 971.8403 983.5017 985.2743 1001.0847 1006.3517 1010.9882 1021.3993 1026.0502 1027.5610 1036.1451 1042.2403 1058.1254 1064.6151 1098.4170 1103.3383 1108.6709 1121.0336 1131.8120 1141.2873 1153.7296 1161.3234 1174.1049 1183.4026 1188.9829 1202.6431 1226.9470 1228.6944 1237.4892 1239.5337 1249.8027 1253.3069 1265.4168 1270.9394 1277.2198 1286.6004 1292.7492 1297.1339 1300.8792 1305.1096 1314.8436 1321.1510 1328.4322 1336.6121 1342.2525 1346.4493 1369.8768 1375.3306 1377.0093 1380.3873 1385.7680 1393.0881 1398.0875 1439.2665 1457.6520 1464.5155 1467.6551 1476.0777 1478.9995 1482.8905 1483.7758 1492.2095 1557.1341 1587.0551 1611.1708 1661.6373 2917.9884 2948.3372 2956.3927 2957.1281 2963.0378 2966.4608 2983.3884 2987.8591 2996.1349 2997.1729 3000.7579 3012.8471 3020.8737 3030.9199 3065.3284 3066.9425 3083.1641 3084.0087 3089.5156 3090.8496 3097.2373 3137.6993 3139.5137 3166.1088 3429.9199 3529.5988 3547.4238 3549.0474 5.8597 6.7090 4.6592 5.4630 5.4846 3.4027 1.8387 3.7304 6.0694 3.0732 2.8053 3.6129 2.1318 3.5689 4.3962 2.6797 3.3575 3.7697 4.1926 1.2768 3.3236 4.0340 3.7204 1.1712 3.8661 2.7806 1.1579 2.8722 3.5011 5.6355 3.4966 1.4122 4.1889 4.2387 1.8514 1.5007 2.3496 2.7726 3.2689 3.8524 3.9300 4.4677 3.6793 2.8595 2.9292 3.2547 4.2273 3.6463 3.0460 3.8064 3.8368 3.7503 3.9734 1.9577 2.6224 1.6065 2.2795 2.7478 2.4134 2.5477 2.2151 2.1019 2.4797 1.9830 2.2204 2.4455 2.6725 3.3503 2.4659 1.3278 2.5370 2.5052 2.4497 2.6309 2.9366 3.0797 2.3744 2.3400 2.8861 2.2153 2.3967 1.8143 1.9383 2.2010 1.6200 2.0036 1.9267 1.5092 1.1320 1.7999 1.8914 1.5497 1.3505 1.4331 1.3619 1.4880 1.4501 1.4558 1.4835 1.4211 1.4799 2.0585 1.5992 1.3885 1.5302 1.5246 1.3554 1.3746 1.5506 1.4857 1.3476 1.4429 1.4554 1.3722 1.6750 1.3414 1.1987 1.5124 1.0776 1.0747 1.0836 1.0889 1.0551 1.0733 1.0586 1.0561 1.0726 8.8759 8.2867 8.5625 7.2831 1.0814 1.0791 1.0634 1.0793 1.0836 1.0606 1.0816 1.0362 1.0535 1.0484 1.0599 1.0947 1.0625 1.1019 1.1023 1.1001 1.0981 1.0993 1.1022 1.1004 1.0992 1.0878 1.0903 1.0974 1.0642 1.0656 1.0658 1.0659 0.0014 0.0043 0.0039 0.0103 0.0164 0.0142 0.0113 0.0280 0.0826 0.0468 0.0459 0.0618 0.0436 0.0834 0.1136 0.0797 0.1071 0.1363 0.1609 0.0525 0.1460 0.1901 0.2010 0.0670 0.2241 0.1777 0.0766 0.2091 0.2755 0.4649 0.2998 0.1240 0.3904 0.4032 0.1860 0.1664 0.2707 0.3494 0.4504 0.5653 0.6111 0.7283 0.6562 0.5539 0.6037 0.6758 0.9980 0.9487 0.8655 1.1112 1.1347 1.2118 1.3574 0.7138 1.0304 0.6437 0.9826 1.2429 1.1265 1.2226 1.0789 1.0558 1.2734 1.0204 1.1804 1.3262 1.4872 1.9093 1.4104 0.7840 1.5138 1.5086 1.5058 1.6319 1.8269 1.9481 1.5197 1.5436 1.9273 1.5748 1.7190 1.3139 1.4352 1.6612 1.2432 1.5713 1.5310 1.2257 0.9340 1.4992 1.6118 1.3745 1.2013 1.2930 1.2328 1.3694 1.3421 1.3735 1.4119 1.3659 1.4433 2.0269 1.5853 1.3844 1.5356 1.5530 1.3939 1.4293 1.6322 1.5770 1.4395 1.5953 1.6220 1.5330 1.8805 1.5178 1.3706 1.7417 1.3152 1.3454 1.3693 1.3819 1.3544 1.3833 1.3716 1.3699 1.4072 12.6799 12.2974 13.0959 11.8478 5.4248 5.5268 5.4760 5.5605 5.6050 5.4991 5.6721 5.4500 5.5718 5.5486 5.6231 5.8546 5.7126 5.9639 6.1024 6.0969 6.1502 6.1602 6.1988 6.1937 6.2124 6.3100 6.3316 6.4816 7.3766 7.8218 7.9025 7.9103 0.7321 1.5945 1.3120 2.2120 2.1581 7.7092 1.5768 0.5169 2.2924 0.7828 1.2824 2.9354 1.7992 0.7375 2.3916 4.1744 10.4464 0.7798 2.8682 0.8062 1.4309 4.6452 4.2909 137.6628 17.0212 15.5939 143.5806 4.5963 33.1868 19.5523 15.9749 65.6582 10.8079 20.1561 52.4108 147.4490 15.7360 3.2825 5.9905 3.7508 16.5942 2.0882 4.5401 9.6639 4.1432 6.1799 3.2583 1.7339 12.0625 10.8687 1.9001 3.3165 1.3012 4.1715 3.4945 30.4614 6.9032 10.5705 74.2601 36.0520 57.7163 32.1914 26.6229 24.6120 8.7496 10.8836 13.1311 28.7715 8.1688 3.8880 58.7118 4.7360 32.9950 20.6251 107.8685 5.3117 6.6045 4.0876 15.1553 4.0066 9.8909 0.7993 4.9481 11.7753 1.6467 7.2514 21.4582 13.8848 2.5134 4.3329 14.0313 3.7705 6.0267 2.4577 52.3430 73.1145 28.9230 22.7537 57.1311 16.5625 8.8769 30.3168 30.0435 7.1196 10.8315 5.4352 4.4215 0.8594 4.7950 5.7642 7.5881 8.9319 0.0801 85.6831 13.4316 5.0251 34.0531 10.0893 6.7370 12.1343 0.8746 5.4628 3.3577 19.3064 17.7524 1.7781 5.5976 186.5413 56.6681 11.3967 149.2251 32.4019 2.6105 44.2957 12.0909 4.2347 23.7088 24.0766 34.7311 11.6980 28.5846 40.8016 8.7327 31.4672 29.1421 24.9693 11.7526 45.9986 23.3265 22.7704 18.6721 14.8362 7.0452 0.4314 15.8750 22.0514 8.3017 6.5722 5.5923 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 -0.07 -0.03 -0.03 0.00 0.00 -0.13 -0.02 0.01 -0.03 0.02 -0.09 -0.18 -0.03 0.08 0.27 0.12 -0.01 0.18 0.00 -0.01 -0.06 -0.01 -0.01 -0.06 -0.01 0.00 -0.06 0.00 0.00 -0.05 -0.02 0.00 -0.03 0.00 0.00 -0.08 0.00 -0.01 -0.09 -0.01 -0.01 -0.05 -0.01 0.01 -0.01 -0.01 0.00 -0.05 -0.01 0.00 -0.06 0.01 -0.03 -0.05 -0.02 0.01 -0.03 0.00 0.01 0.01 -0.01 -0.01 0.01 -0.05 0.02 -0.01 0.01 0.00 0.03 0.04 0.00 0.06 -0.04 0.09 0.29 0.05 0.00 0.09 0.07 -0.01 0.12 -0.01 -0.01 -0.06 -0.01 0.00 -0.06 0.03 0.01 -0.05 -0.01 0.02 -0.08 0.00 -0.01 -0.09 0.00 -0.05 -0.09 -0.01 0.00 -0.05 0.00 -0.01 -0.05 -0.01 0.02 -0.07 0.01 -0.02 -0.06 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