Gaussian 09 GINC-KIMIK2119 CBGUSER 000162955 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 348.28729999999973 0 1 AuxInfo=1/0/N:21,17,19,16,23,14,20,15,24,11,26,18,25,8,7,13,22,9,12,6,10,5,3,4,2,1/CRV:9.3,12.3,13.3,17.3,22.1,24.1/rA:56SOOO1O1CCCCCCCCCCCCC3CCCC3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s2s6;s6;s9;s3s9s11;s7;s10s14;s8;s6;s12;s16s18;s12;s12;s4s10;s20;s18;s5s23s24;s1s22;s7;s8;s9;s11;s11;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s19;s19;s20;s20;s21;s21;s21;s2;s23;s23;s3;s24;s26;s26;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26457.inp" -scrdir="/scratch/" chk=000162955.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 000162955 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 32 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 1 1 31.9720718 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 1 1 2 2 3 3 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 14 14 14 15 15 16 16 16 17 17 17 18 18 19 19 20 20 20 21 21 21 22 23 23 23 24 24 26 26 26 56 10 49 13 52 22 25 7 10 11 17 8 14 27 9 16 28 12 13 29 15 22 13 30 31 18 20 21 32 15 33 34 35 36 19 37 38 39 40 41 19 24 42 43 23 44 45 46 47 48 26 25 50 51 25 53 54 55 1.8072 1.3411 1.4245 0.9722 1.4205 0.9722 1.2301 1.2291 1.5441 1.5537 1.5425 1.5538 1.5361 1.5264 1.1028 1.5634 1.5368 1.0943 1.5835 1.5606 1.1034 1.546 1.5 1.545 1.0969 1.0963 1.5348 1.5567 1.5454 1.0958 1.5431 1.0948 1.096 1.0948 1.0961 1.5211 1.0963 1.098 1.095 1.092 1.0952 1.5092 1.3435 1.0969 1.097 1.5203 1.0991 1.0967 1.0945 1.0943 1.0971 1.5151 1.5059 1.0956 1.0945 1.481 1.0848 1.0925 1.0931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 26 10 13 7 7 7 10 10 11 6 6 6 8 8 14 7 7 7 9 9 16 8 8 8 12 12 13 2 2 2 6 6 15 6 6 6 13 13 30 9 9 9 18 18 20 3 3 3 9 9 11 7 7 7 15 15 33 10 10 10 14 14 35 8 8 8 19 19 37 6 6 6 39 39 40 12 12 19 16 16 16 18 18 42 12 12 12 23 23 44 12 12 12 46 46 47 4 4 10 20 20 20 25 25 50 18 18 25 5 5 23 1 1 1 22 22 54 1 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 56 49 52 10 11 17 11 17 17 8 14 27 14 27 27 9 16 28 16 28 28 12 13 29 13 29 29 6 15 22 15 22 22 13 30 31 30 31 31 18 20 21 20 21 21 9 11 32 11 32 32 15 33 34 33 34 34 14 35 36 35 36 36 19 37 38 37 38 38 39 40 41 40 41 41 19 24 24 18 42 43 42 43 43 23 44 45 44 45 45 46 47 48 47 48 48 10 26 26 25 50 51 50 51 51 25 53 53 23 24 24 22 54 55 54 55 55 96.6468 108.5443 107.7949 99.4823 107.4395 113.2475 115.9919 109.5508 110.7473 113.6026 103.4118 108.3904 118.8851 106.1374 105.8598 108.8083 110.3347 109.9826 110.3304 109.8147 107.5627 112.9123 112.4315 104.8002 115.5323 105.5079 104.3872 111.2279 109.2657 104.8912 104.2139 113.806 113.521 113.1006 109.9994 109.8924 107.3644 109.6112 106.6432 109.1675 108.0286 113.5907 109.974 107.1233 108.9355 111.4023 109.3708 106.4251 113.2142 108.8254 107.2938 104.2354 112.0751 111.3701 111.0774 110.4845 107.6319 106.1902 113.6207 111.8527 107.6358 109.5764 107.839 111.8437 110.0476 110.0483 108.5931 109.4204 106.744 111.5994 112.8655 112.5858 106.1741 107.1355 106.0278 116.3144 124.1265 119.5333 111.8551 109.5867 108.696 109.0401 111.3097 106.1869 113.5834 109.4676 110.6388 107.8738 108.6268 106.3634 112.2574 111.9625 111.5119 107.8025 106.8301 106.1285 120.4299 123.936 115.6341 110.1877 109.1602 111.8801 108.5336 108.8294 108.171 121.2508 121.94 116.6988 121.8962 119.9058 118.0767 111.9767 106.393 109.166 110.4587 109.1396 109.6572 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 56 56 56 49 49 49 52 52 52 10 10 10 11 11 11 17 17 17 7 7 7 11 11 11 17 17 17 7 7 7 10 10 10 17 17 17 7 7 7 10 10 10 11 11 11 6 6 6 14 14 14 27 27 27 6 6 6 8 8 8 27 27 27 7 7 7 16 16 16 28 28 28 7 7 7 9 9 9 28 28 28 8 8 8 13 13 13 29 29 29 8 8 8 12 12 12 29 29 29 2 2 2 6 6 6 22 22 22 2 2 6 6 15 15 6 6 6 30 30 30 31 31 31 9 9 20 20 21 21 9 9 9 18 18 18 21 21 21 9 9 9 18 18 18 20 20 20 7 7 7 33 33 33 34 34 34 8 8 8 37 37 37 38 38 38 12 12 12 24 24 24 12 12 19 19 12 12 12 44 44 44 45 45 45 4 4 4 10 10 10 20 20 50 50 51 51 18 18 53 53 1 1 1 2 2 2 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 26 26 26 10 10 10 13 13 13 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 17 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 22 22 22 22 22 22 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 24 24 24 24 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 25 25 25 25 25 25 25 25 25 25 22 54 55 6 15 22 9 11 32 8 14 27 8 14 27 8 14 27 2 15 22 2 15 22 2 15 22 13 30 31 13 30 31 13 30 31 39 40 41 39 40 41 39 40 41 9 16 28 9 16 28 9 16 28 15 33 34 15 33 34 15 33 34 12 13 29 12 13 29 12 13 29 19 37 38 19 37 38 19 37 38 18 20 21 18 20 21 18 20 21 3 11 32 3 11 32 3 11 32 14 35 36 14 35 36 14 35 36 4 26 4 26 4 26 3 9 32 3 9 32 3 9 32 19 24 19 24 19 24 23 44 45 23 44 45 23 44 45 46 47 48 46 47 48 46 47 48 10 35 36 10 35 36 10 35 36 18 42 43 18 42 43 18 42 43 16 42 43 16 42 43 25 53 25 53 25 50 51 25 50 51 25 50 51 1 54 55 1 54 55 5 24 5 24 5 24 5 23 5 23 61.8459 -177.3829 -59.1229 -169.248 -54.7406 67.2915 -176.727 57.3591 -58.2456 177.4546 47.2046 -64.841 -61.3344 168.4157 56.37 61.2863 -68.9637 178.9907 77.3258 -40.2897 -164.4647 -37.4757 -155.0912 80.7338 -163.7293 78.6552 -45.5198 55.232 -64.8032 178.0786 165.4304 45.3952 -71.723 -68.9214 171.0434 53.9252 -166.8859 -47.4069 72.5903 83.0652 -157.4558 -37.4585 -46.12 73.359 -166.6437 59.8434 -178.982 -60.4805 -178.1413 -56.9666 61.5348 -59.1587 62.016 -179.4826 -35.9946 -156.2105 83.1467 -162.983 76.8012 -43.8416 77.8911 -42.3247 -162.9675 175.7136 -51.3859 61.3888 54.5363 -172.5632 -59.7885 -63.8587 69.0417 -178.1836 -176.5453 62.6615 -54.7015 -56.2812 -177.0745 65.5625 63.4836 -57.3096 -174.6726 -49.7192 -169.2868 69.7484 178.9051 59.3376 -61.6273 64.1773 -55.3902 -176.3551 -75.3628 48.3984 167.605 56.2399 -179.9989 -60.7923 171.608 -64.6309 54.5758 -99.7713 142.1101 19.7239 19.1891 -98.9295 138.6842 143.5474 25.4288 -96.9575 90.8507 -89.2112 -30.94 148.9981 -149.934 30.0041 73.8794 -50.9881 -171.0722 -164.5896 70.5429 -49.5412 -49.1232 -173.9906 65.9253 49.2691 -132.5915 167.6261 -14.2345 -74.1275 104.0118 163.5659 42.9348 -73.9657 44.5091 -76.122 166.9775 -72.613 166.7559 49.8555 -45.4676 75.948 -165.3076 75.1582 -163.4262 -44.6818 -165.9221 -44.5065 74.2379 10.1323 132.1448 -110.84 131.0166 -106.9709 10.0443 -109.609 12.4035 129.4186 54.8738 -66.1768 178.1785 176.5087 55.4581 -60.1866 -67.33 171.6193 55.9747 -52.7666 68.6002 -174.5811 129.0036 -109.6296 7.1891 -4.5882 179.3594 173.4949 -2.5575 -55.6535 -174.75 65.56 65.8712 -53.2253 -172.9153 -179.2264 61.6772 -58.0128 -29.6118 -147.9958 91.3723 150.4526 32.0685 -88.5633 -147.7274 36.2812 -28.2497 155.7589 89.2556 -86.7358 177.0514 -6.8745 -6.698 169.376 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 336 336 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 56 56 56 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= 24310 NPrTT= 120930 LenC2= 20813 LenP2D= 64713. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 5.74D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 Using GEDIIS/GDIIS optimizer. local minimum Step number 65 out of a maximum of 336 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00057 0.00132 0.00175 0.00216 0.00331 0.00396 0.00449 0.00540 0.00599 0.00683 0.00771 0.00811 0.00909 0.01109 0.01216 0.01449 0.01600 0.01835 0.01951 0.02158 0.02437 0.02672 0.02772 0.02911 0.03290 0.03507 0.03614 0.03743 0.03909 0.04156 0.04312 0.04348 0.04398 0.04624 0.04685 0.04778 0.04790 0.04891 0.04925 0.05021 0.05079 0.05149 0.05279 0.05364 0.05416 0.05482 0.05519 0.05604 0.05645 0.05747 0.05889 0.05948 0.06072 0.06185 0.06467 0.06912 0.06965 0.07190 0.07311 0.07432 0.07760 0.08061 0.08231 0.08376 0.08428 0.08534 0.08723 0.09101 0.09385 0.09449 0.09489 0.10065 0.10585 0.11340 0.11660 0.11857 0.12371 0.13122 0.13616 0.13976 0.14917 0.15092 0.15562 0.15687 0.15895 0.15973 0.16016 0.16036 0.16067 0.16102 0.16522 0.17213 0.17814 0.18026 0.19197 0.19242 0.19801 0.20370 0.20942 0.22230 0.22906 0.23090 0.23205 0.23722 0.24893 0.24983 0.25613 0.25815 0.26159 0.26539 0.26845 0.27219 0.27581 0.28034 0.28082 0.28501 0.28663 0.29143 0.29242 0.29395 0.29870 0.30354 0.30822 0.31193 0.32141 0.33014 0.33090 0.33321 0.33545 0.33613 0.33804 0.33916 0.33962 0.34014 0.34029 0.34045 0.34063 0.34095 0.34124 0.34145 0.34171 0.34203 0.34244 0.34272 0.34302 0.34312 0.34369 0.34437 0.34549 0.34738 0.34919 0.35425 0.36561 0.37153 0.38665 0.43728 0.44222 0.52434 0.52907 0.54325 0.72908 0.85825 RFO step: Lambda=-6.68600408D-09. 1 2 3 0.00080572 0.00000128 0.00000000 0.00000096 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 3.55808 2.63183 2.82956 1.87186 2.80860 1.87229 2.37603 2.40001 2.95034 2.96083 2.91672 2.94187 2.91312 2.93213 2.10183 2.95307 2.92737 2.09405 2.99905 2.94181 2.10930 2.95884 2.92404 2.93191 2.09067 2.09552 2.90986 2.94775 2.95586 2.09919 2.96508 2.08569 2.08930 2.08797 2.09479 2.92349 2.09211 2.09809 2.08259 2.07994 2.08843 2.86695 2.59303 2.09861 2.08910 2.91500 2.09726 2.08872 2.08607 2.07772 2.08919 2.90174 2.88661 2.08683 2.09623 2.79045 2.07542 2.08849 2.08321 1.62561 1.90546 1.88203 1.73108 1.88772 1.95780 2.00915 1.91173 1.95543 1.98698 1.81073 1.84235 2.08486 1.85372 1.86928 1.89609 1.91681 1.91922 1.91146 1.91519 1.90505 1.98458 1.99451 1.83208 1.99768 1.82404 1.80253 1.88265 1.92731 1.79869 1.80340 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0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00018 0.00014 0.00005 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00010 -0.00001 0.00012 0.00000 -0.00017 -0.00006 0.00231 0.00237 0.00237 0.00074 0.00074 0.00088 0.00047 0.00047 0.00048 0.00000 -0.00004 -0.00003 -0.00001 -0.00004 -0.00004 0.00001 -0.00003 -0.00002 -0.00008 -0.00008 -0.00019 -0.00007 -0.00006 -0.00017 -0.00007 -0.00006 -0.00017 -0.00001 -0.00001 -0.00001 -0.00004 -0.00004 -0.00004 -0.00004 -0.00005 -0.00004 -0.00008 -0.00013 -0.00012 -0.00006 -0.00011 -0.00010 -0.00006 -0.00011 -0.00011 0.00002 0.00001 0.00005 0.00005 0.00005 0.00009 0.00006 0.00005 0.00009 0.00012 0.00007 0.00010 0.00009 0.00004 0.00007 0.00009 0.00005 0.00007 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00005 -0.00005 -0.00004 0.00013 0.00010 0.00012 0.00011 0.00008 0.00009 0.00011 0.00008 0.00010 -0.00005 -0.00004 0.00000 -0.00006 -0.00004 -0.00001 -0.00006 -0.00004 -0.00001 0.00004 0.00003 0.00001 0.00006 0.00005 0.00004 0.00004 0.00004 0.00002 0.00015 0.00025 0.00028 0.00016 0.00026 0.00029 0.00011 0.00021 0.00024 -0.00117 -0.00125 -0.00110 -0.00118 -0.00113 -0.00121 -0.00004 -0.00001 -0.00001 -0.00004 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00005 0.00013 0.00001 0.00008 0.00003 0.00010 -0.00007 -0.00008 -0.00007 -0.00003 -0.00003 -0.00003 -0.00009 -0.00009 -0.00009 -0.00009 -0.00010 -0.00010 -0.00008 -0.00010 -0.00009 -0.00005 -0.00006 -0.00006 -0.00017 -0.00026 -0.00027 -0.00016 -0.00025 -0.00027 -0.00017 -0.00026 -0.00028 -0.00009 -0.00008 -0.00007 -0.00006 -0.00006 -0.00005 -0.00007 -0.00007 -0.00006 0.00001 0.00001 0.00000 -0.00007 -0.00006 -0.00008 -0.00005 -0.00008 0.00003 0.00000 -0.00006 -0.00006 -0.00007 -0.00005 -0.00006 -0.00007 -0.00005 -0.00006 -0.00007 -0.00245 -0.00251 -0.00235 -0.00239 -0.00245 -0.00229 0.00008 0.00010 0.00008 0.00010 0.00009 0.00011 -0.00003 -0.00005 -0.00001 -0.00002 3.55795 2.63188 2.82960 1.87186 2.80859 1.87229 2.37603 2.40001 2.95036 2.96084 2.91670 2.94184 2.91314 2.93212 2.10183 2.95307 2.92737 2.09404 2.99903 2.94179 2.10929 2.95877 2.92410 2.93190 2.09067 2.09551 2.90986 2.94774 2.95586 2.09919 2.96507 2.08569 2.08930 2.08798 2.09479 2.92350 2.09211 2.09809 2.08260 2.07994 2.08843 2.86695 2.59303 2.09860 2.08909 2.91501 2.09726 2.08872 2.08606 2.07772 2.08919 2.90170 2.88661 2.08683 2.09623 2.79045 2.07542 2.08848 2.08322 1.62555 1.90545 1.88204 1.73106 1.88772 1.95783 2.00916 1.91172 1.95543 1.98699 1.81074 1.84232 2.08487 1.85371 1.86929 1.89607 1.91681 1.91922 1.91147 1.91517 1.90508 1.98460 1.99451 1.83208 1.99767 1.82403 1.80254 1.88266 1.92730 1.79865 1.80339 2.04258 2.00776 1.96981 1.89323 1.93485 1.89436 1.90576 1.86226 1.87829 1.89167 1.98328 1.92419 1.86883 1.91708 1.91186 1.93937 1.87557 1.98128 1.88297 1.86850 1.81845 1.96102 1.93295 1.95152 1.92840 1.87252 1.84893 1.93274 1.93375 1.93828 1.95828 1.85349 1.97236 1.92041 1.89269 1.90711 1.90217 1.86595 1.92228 1.92728 1.96049 1.88742 1.87399 1.89009 2.03250 2.14425 2.10504 1.97014 1.89164 1.92723 1.89112 1.92109 1.85863 1.98792 1.89721 1.90393 1.88622 1.91303 1.87198 1.95454 1.91999 1.92214 1.87575 1.87526 1.91498 2.14250 2.11581 2.02147 1.94624 1.94734 1.92811 1.89875 1.87819 1.86194 2.16183 2.10204 2.01773 2.13352 2.12646 2.02186 1.98555 1.89675 1.87885 1.87928 1.93033 1.89099 -0.33598 1.75727 -2.48139 -2.37883 -0.41986 1.73321 2.90579 0.70269 -1.33614 3.12159 0.82782 -1.13534 -1.06082 2.92860 0.96544 1.10449 -1.18928 3.13074 1.27140 -0.76975 -2.99547 -0.73773 -2.77888 1.27859 -2.95957 1.28246 -0.94325 0.95359 -1.14619 3.09773 2.87048 0.77069 -1.26857 -1.21315 2.97025 0.93099 -3.07112 -0.98772 1.12414 1.30767 -2.89212 -0.78026 -0.94402 1.13938 -3.03195 1.00680 3.09706 -1.08940 -3.12561 -1.03536 1.06137 -1.01278 1.07748 -3.10898 -0.56368 -2.67952 1.50991 -2.79832 1.36904 -0.72472 1.37984 -0.73599 -2.82975 3.08086 -0.86431 1.09781 0.98728 -2.95789 -0.99576 -1.10361 1.23441 -3.08665 -3.00194 1.14423 -0.89105 -0.92111 -3.05812 1.18978 1.17595 -0.96106 -2.99634 -0.94843 -3.02925 1.11763 2.99822 0.91740 -1.21890 1.03942 -1.04140 3.10549 -1.36113 0.81789 2.88547 0.97080 -3.13338 -1.06579 2.94236 -1.16181 0.90578 -1.56977 2.61019 0.55820 0.43966 -1.66356 2.56763 2.68703 0.58381 -1.46819 1.91894 -1.13505 -0.14332 3.08588 -2.26555 0.96364 1.29953 -0.86461 -2.94052 -2.88452 1.23452 -0.84138 -0.86075 -3.02489 1.18240 0.89155 -2.30662 2.95149 -0.24669 -1.24679 1.83822 2.81601 0.71208 -1.32386 0.76432 -1.33961 2.90765 -1.29105 2.88820 0.85227 -0.97054 1.11419 -3.05611 1.10096 -3.09749 -0.98461 -3.09275 -1.00802 1.10487 0.07315 2.17277 -2.03903 2.19530 -1.98827 0.08311 -2.00355 0.09606 2.16745 0.87182 -1.22302 3.03049 3.01624 0.92140 -1.10828 -1.23368 2.95466 0.92499 -0.88041 1.21474 -3.04246 2.31641 -1.87163 0.15436 -0.09109 3.11375 2.99164 -0.08670 -0.95819 -3.08541 1.12963 1.15188 -0.97533 -3.04348 -3.09653 1.05944 -1.00871 0.28646 -1.81664 2.40341 -2.94129 1.23880 -0.82433 -2.59337 0.60302 -0.43831 2.75808 1.57269 -1.51411 3.10204 -0.09411 -0.10002 2.98701 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000003 0.008203 0.000806 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.283136e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 1 1 2 2 3 3 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 14 14 14 15 15 16 16 16 17 17 17 18 18 19 19 20 20 20 21 21 21 22 23 23 23 24 24 26 26 26 56 10 49 13 52 22 25 7 10 11 17 8 14 27 9 16 28 12 13 29 15 22 13 30 31 18 20 21 32 15 33 34 35 36 19 37 38 39 40 41 19 24 42 43 23 44 45 46 47 48 26 25 50 51 25 53 54 55 1.8829 1.3927 1.4973 0.9905 1.4862 0.9908 1.2573 1.27 1.5613 1.5668 1.5435 1.5568 1.5416 1.5516 1.1122 1.5627 1.5491 1.1081 1.587 1.5567 1.1162 1.5657 1.5473 1.5515 1.1063 1.1089 1.5398 1.5599 1.5642 1.1108 1.5691 1.1037 1.1056 1.1049 1.1085 1.547 1.1071 1.1103 1.1021 1.1007 1.1051 1.5171 1.3722 1.1105 1.1055 1.5426 1.1098 1.1053 1.1039 1.0995 1.1056 1.5355 1.5275 1.1043 1.1093 1.4766 1.0983 1.1052 1.1024 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 26 10 13 7 7 7 10 10 11 6 6 6 8 8 14 7 7 7 9 9 16 8 8 8 12 12 13 2 2 2 6 6 15 6 6 6 13 13 30 9 9 9 18 18 20 3 3 3 9 9 11 7 7 7 15 15 33 10 10 10 14 14 35 8 8 8 19 19 37 6 6 6 39 39 40 12 12 19 16 16 16 18 18 42 12 12 12 23 23 44 12 12 12 46 46 47 4 4 10 20 20 20 25 25 50 18 18 25 5 5 23 1 1 1 22 22 54 1 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 56 49 52 10 11 17 11 17 17 8 14 27 14 27 27 9 16 28 16 28 28 12 13 29 13 29 29 6 15 22 15 22 22 13 30 31 30 31 31 18 20 21 20 21 21 9 11 32 11 32 32 15 33 34 33 34 34 14 35 36 35 36 36 19 37 38 37 38 38 39 40 41 40 41 41 19 24 24 18 42 43 42 43 43 23 44 45 44 45 45 46 47 48 47 48 48 10 26 26 25 50 51 50 51 51 25 53 53 23 24 24 22 54 55 54 55 55 93.1407 109.1749 107.8321 99.1836 108.1584 112.1736 115.116 109.534 112.0376 113.8455 103.747 105.5589 119.4534 106.2106 107.102 108.638 109.8249 109.9632 109.5187 109.7321 109.1514 113.7079 114.2772 104.9706 114.4586 104.5101 103.2776 107.8678 110.4265 103.0576 103.3272 117.0371 115.0278 112.8623 108.4741 110.8598 108.538 109.1913 106.6995 107.6199 108.3867 113.6328 110.2474 107.0734 109.8415 109.5428 111.1172 107.4603 113.5183 107.8861 107.0586 104.189 112.3595 110.7495 111.8117 110.4904 107.2884 105.9364 110.7401 110.7933 111.0586 112.1959 106.1987 113.0067 110.0312 108.4443 109.2691 108.9873 106.9111 110.1388 110.425 112.3268 108.1436 107.3698 108.2945 116.4542 122.8562 120.6092 112.8798 108.3827 110.4222 108.3539 110.0699 106.4922 113.9001 108.7017 109.0871 108.0722 109.6081 107.257 111.9864 110.0079 110.1304 107.4729 107.4445 109.7199 122.7668 121.2194 115.8187 111.5122 111.574 110.4728 108.7898 107.612 106.6805 123.8638 120.438 115.6071 122.2414 121.8366 115.845 113.7577 108.6762 107.6431 107.6747 110.6094 108.3492 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 56 56 56 49 49 49 52 52 52 10 10 10 11 11 11 17 17 17 7 7 7 11 11 11 17 17 17 7 7 7 10 10 10 17 17 17 7 7 7 10 10 10 11 11 11 6 6 6 14 14 14 27 27 27 6 6 6 8 8 8 27 27 27 7 7 7 16 16 16 28 28 28 7 7 7 9 9 9 28 28 28 8 8 8 13 13 13 29 29 29 8 8 8 12 12 12 29 29 29 2 2 2 6 6 6 22 22 22 2 2 6 6 15 15 6 6 6 30 30 30 31 31 31 9 9 20 20 21 21 9 9 9 18 18 18 21 21 21 9 9 9 18 18 18 20 20 20 7 7 7 33 33 33 34 34 34 8 8 8 37 37 37 38 38 38 12 12 12 24 24 24 12 12 19 19 12 12 12 44 44 44 45 45 45 4 4 4 10 10 10 20 20 50 50 51 51 18 18 53 1 1 1 2 2 2 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 26 26 26 10 10 10 13 13 13 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 17 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 22 22 22 22 22 22 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 24 24 24 24 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 25 25 25 25 25 25 25 25 25 22 54 55 6 15 22 9 11 32 8 14 27 8 14 27 8 14 27 2 15 22 2 15 22 2 15 22 13 30 31 13 30 31 13 30 31 39 40 41 39 40 41 39 40 41 9 16 28 9 16 28 9 16 28 15 33 34 15 33 34 15 33 34 12 13 29 12 13 29 12 13 29 19 37 38 19 37 38 19 37 38 18 20 21 18 20 21 18 20 21 3 11 32 3 11 32 3 11 32 14 35 36 14 35 36 14 35 36 4 26 4 26 4 26 3 9 32 3 9 32 3 9 32 19 24 19 24 19 24 23 44 45 23 44 45 23 44 45 46 47 48 46 47 48 46 47 48 10 35 36 10 35 36 10 35 36 18 42 43 18 42 43 18 42 43 16 42 43 16 42 43 25 53 25 53 25 50 51 25 50 51 25 50 51 1 54 55 1 54 55 5 24 5 24 5 24 5 23 5 -19.3822 100.5482 -142.3088 -136.3392 -24.0983 99.2551 166.4626 40.234 -76.5825 178.8542 47.4328 -65.0482 -60.7797 167.7989 55.3179 63.2821 -68.1393 179.3796 72.8505 -44.0991 -171.6168 -42.265 -159.2146 73.2676 -169.5672 73.4832 -54.0345 54.6372 -65.6712 177.4873 164.4684 44.16 -72.6815 -69.5062 170.1854 53.3439 -175.9577 -56.5848 64.4153 74.9273 -165.6997 -44.6996 -54.085 65.288 -173.7119 57.6847 177.4476 -62.4212 -179.0872 -59.3243 60.8069 -58.031 61.7319 -178.1369 -32.3037 -153.5293 86.5057 -160.3369 78.4375 -41.5275 79.0537 -42.1719 -162.1369 176.5218 -49.52 62.901 56.5682 -169.4736 -57.0526 -63.2289 70.7293 -176.8496 -172.0061 65.5539 -51.0601 -52.7817 -175.2218 68.1642 67.3707 -55.0693 -171.6833 -54.3381 -173.5613 64.0357 171.7891 52.5658 -69.8371 59.5579 -59.6653 177.9318 -77.989 46.8596 165.3244 55.6191 -179.5323 -61.0676 168.5827 -66.5687 51.896 -89.9498 149.5391 31.9663 25.1815 -95.3297 147.0976 153.949 33.4379 -84.1349 110.0141 -64.9618 -8.1483 176.8757 -129.742 55.2821 74.4594 -49.538 -168.4785 -165.2689 70.7338 -48.2067 -49.3161 -173.3134 67.746 51.0792 -132.1671 169.1074 -14.1389 -71.4373 105.3164 161.3497 40.8034 -75.8473 43.7943 -76.752 166.5973 -73.9668 165.4869 48.8362 -55.6027 63.8443 -175.0961 63.0851 -177.4679 -56.4083 -177.1988 -57.7518 63.3078 4.2011 124.505 -116.8124 125.7907 -113.9054 4.7772 -114.7849 5.5189 124.2016 49.9567 -70.0693 173.6385 172.8214 52.7954 -63.4968 -70.6805 169.2935 53.0012 -50.4439 69.5987 -174.3199 132.7245 -107.2328 8.8485 -5.2166 178.4091 171.4064 -4.968 -54.8973 -176.7777 64.7268 66.001 -55.8794 -174.3749 -177.4149 60.7047 -57.7908 16.5533 -103.9417 137.8402 -168.3865 71.1185 -47.0996 -148.594 34.5447 -25.118 158.0207 90.1029 -86.7584 177.7357 -5.389 -5.7305 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348.28729999999973 AuxInfo=1/0/N:21,17,19,16,23,14,20,15,24,11,26,18,25,8,7,13,22,9,12,6,10,5,3,4,2,1/CRV:9.3,12.3,13.3,17.3,22.1,24.1/rA:56SOOO1O1CCCCCCCCCCCCC3CCCC3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s2s6;s6;s9;s3s9s11;s7;s10s14;s8;s6;s12;s16s18;s12;s12;s4s10;s20;s18;s5s23s24;s1s22;s7;s8;s9;s11;s11;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s19;s19;s20;s20;s21;s21;s21;s2;s23;s23;s3;s24;s26;s26;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5464462 0.0873814 0.0825570 -10.00017 -9.97067 -9.96528 -9.94856 -9.94828 -9.92175 -9.91954 -9.91716 -9.91095 -9.90830 -9.90002 -9.89781 -9.89780 -9.89708 -9.89443 -9.89219 -9.89029 -9.88891 -9.88631 -9.87932 -9.87462 -7.68931 -5.71257 -5.70749 -5.69724 -0.99771 -0.97319 -0.94954 -0.94833 -0.80098 -0.78545 -0.76048 -0.73665 -0.72349 -0.70306 -0.68814 -0.67323 -0.66212 -0.64531 -0.62136 -0.61816 -0.60034 -0.57665 -0.56643 -0.54984 -0.54043 -0.51911 -0.51152 -0.49969 -0.49090 -0.47333 -0.46761 -0.45101 -0.44823 -0.44459 -0.42824 -0.42323 -0.42215 -0.41617 -0.40704 -0.40212 -0.39464 -0.38569 -0.38210 -0.37221 -0.37049 -0.36513 -0.36232 -0.36043 -0.35454 -0.35367 -0.34762 -0.33934 -0.33719 -0.33090 -0.32728 -0.31939 -0.31853 -0.31652 -0.31164 -0.30794 -0.30505 -0.30236 -0.29559 -0.29108 -0.28787 -0.28127 -0.27962 -0.27050 -0.25707 -0.25515 -0.24319 -0.22513 -0.21827 -0.21355 -0.20430 -0.17898 -0.08710 -0.07055 0.00385 0.02508 0.02608 0.02951 0.04128 0.06244 0.07368 0.08005 0.08548 0.08860 0.09296 0.09711 0.10941 0.11046 0.11293 0.11440 0.12111 0.12382 0.12758 0.13078 0.13812 0.13898 0.13978 0.14253 0.14572 0.14863 0.15233 0.15580 0.16148 0.16734 0.17128 0.17783 0.17878 0.18249 0.18557 0.18717 0.19560 0.19818 0.20193 0.20690 0.20927 0.21186 0.21540 0.21856 0.22645 0.23233 0.23903 0.24070 0.24640 0.24848 0.25513 0.25639 0.26425 0.26965 0.27177 0.27698 0.28694 0.29047 0.29951 0.30228 0.30773 0.30875 0.31591 0.31814 0.32791 0.33002 0.34000 0.35158 0.35437 0.36075 0.36177 0.36751 0.37459 0.38044 0.38997 0.39288 0.39704 0.40196 0.41269 0.41469 0.42141 0.42809 0.43523 0.43674 0.44220 0.44627 0.44994 0.45974 0.46977 0.47199 0.47377 0.48376 0.48874 0.49648 0.50106 0.50707 0.51826 0.52515 0.52982 0.53540 0.54466 0.54830 0.55215 0.55538 0.56248 0.56907 0.57251 0.58183 0.59123 0.59391 0.60229 0.61031 0.61871 0.63180 0.64050 0.65088 0.65321 0.65991 0.66768 0.67842 0.69685 0.71994 0.74023 0.74839 0.76644 0.78155 0.79508 0.80488 0.81752 0.83118 0.84541 0.85256 0.85667 0.87408 0.87748 0.88779 0.89114 0.90238 0.90645 0.91557 0.92800 0.93902 0.95546 0.95994 0.97169 0.97336 0.98067 0.98452 0.98880 1.00288 1.01265 1.01988 1.03369 1.04609 1.06582 1.07888 1.08083 1.09037 1.11155 1.12315 1.14128 1.14591 1.15391 1.15966 1.17263 1.17978 1.19289 1.19708 1.20375 1.21287 1.22929 1.23792 1.23919 1.24550 1.26464 1.28415 1.30548 1.32071 1.33692 1.34079 1.34559 1.38830 1.40200 1.40309 1.44330 1.47334 1.49284 1.55330 1.62585 1.65902 1.70316 1.71788 1.84311 1.86306 5.11193 5.14334 5.16474 7.38072 22.38392 22.44981 22.52319 22.55653 22.58589 22.60009 22.60684 22.60909 22.63956 22.65004 22.66126 22.66843 22.69310 22.69364 22.70643 22.71441 22.73015 22.75777 22.77311 22.77848 22.80533 41.53926 41.55321 41.57777 41.58140 191.62063 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 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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 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 1 5.0634 -2.3309 2.3813 6.0615 -212.6632 -153.1444 -165.7453 -14.5017 -6.6789 1.9447 -35.4789 24.0399 11.4390 -14.5017 -6.6789 1.9447 61.8279 2.6500 -5.6657 -70.9075 -43.4279 132.7191 -28.0776 -13.1759 -0.1249 28.7801 -17785.9610 -1784.5278 -957.4660 -275.0402 -241.8568 -52.4700 41.5260 47.4541 12.6317 -2577.2015 -2616.1323 -463.9422 114.5658 44.6470 -67.4352 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348.28729999999973 AuxInfo=1/0/N:21,17,19,16,23,14,20,15,24,11,26,18,25,8,7,13,22,9,12,6,10,5,3,4,2,1/CRV:9.3,12.3,13.3,17.3,22.1,24.1/rA:56SOOO1O1CCCCCCCCCCCCC3CCCC3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s2s6;s6;s9;s3s9s11;s7;s10s14;s8;s6;s12;s16s18;s12;s12;s4s10;s20;s18;s5s23s24;s1s22;s7;s8;s9;s11;s11;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s19;s19;s20;s20;s21;s21;s21;s2;s23;s23;s3;s24;s26;s26;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5183451 0.0853366 0.0808568 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= 300 300 300 300 301 MxSgAt= 56 MxSgA2= 56. 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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= 24310 NPrTT= 120930 LenC2= 20734 LenP2D= 64368. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 6.28D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 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= 299 300 300 300 301 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1515.00851230967 -1515.04881156725 -0.040299257578 -1515.44456030954 -0.395748742291 -1515.43546401036 0.009096299172 -1515.58016666267 -0.144702652302 -1515.59048173653 -0.010315073865 -1515.59096151939 -0.000479782862 -1515.59124416733 -0.000282647932 -1515.59126355020 -0.000019382876 -1515.59190985713 -0.000646306926 -1515.59190984794 0.000000009185 -1515.59191097232 -0.000001124377 -1515.59191132420 -0.000000351875 -1515.59191144353 -0.000000119337 -1515.59191145157 -0.000000008043 -1515.59191145215 -0.000000000572 -1515.59191145222 -0.000000000078 -1515.59191145216 0.000000000062 -1515.59191145 18 1.510574059115e+03 -8.988543386780e+03 3.244245217462e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1473803432. IVT= 346006 IEndB= 346006 NGot= 2818572288 MDV= 1362574337 LenX= 1362574337 LenY= 1362466312 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= 53956 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.99210109e+00 -9.17027959e-01 9.36889298e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 16 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 1 1 0.032075542 0.002038167 -0.021958019 -0.019867458 0.013231416 -0.029439302 -0.013431549 0.000185922 0.036673461 0.008387855 0.038217356 0.007134939 -0.053232140 -0.005012680 -0.028911069 -0.009413076 0.008086385 -0.005765841 -0.008533270 -0.001431927 0.006644585 0.000663599 0.000133909 -0.007728458 0.003289858 -0.002069511 0.010083443 -0.001129823 -0.009748551 0.027447765 -0.000186990 -0.004223216 -0.005586900 0.001259509 0.007741100 -0.006720411 0.000892651 -0.013588080 -0.020038514 -0.004735214 -0.008836563 0.000558163 -0.004566248 -0.009522681 0.010214344 0.005815981 0.001829346 0.003004925 -0.000369813 -0.003347021 0.001642541 0.023370495 -0.006188369 0.009635115 -0.004229071 -0.000863831 -0.002319315 0.006147334 -0.000580091 0.003143861 -0.002794585 0.001852064 0.007916034 -0.001061297 -0.019826388 0.004208124 0.004656944 0.001813164 -0.005760293 -0.012729351 0.017140664 -0.007574881 0.028662192 -0.009043576 0.020369381 -0.006041055 0.002314002 -0.000854503 0.000794674 0.004069968 -0.006732198 0.001447932 0.002274512 0.008779392 -0.000800374 -0.000334541 -0.006588769 0.003088467 -0.003030570 -0.006290484 0.002801402 0.006663977 0.000727814 -0.005431632 0.002947099 -0.012732354 -0.002662341 -0.005824436 -0.000664826 -0.001593765 -0.000769487 0.006259629 0.007294642 0.000701969 0.001759500 0.004779923 -0.001432274 -0.005432932 0.004581961 -0.005111280 0.002612033 0.000365943 -0.000495366 -0.007644191 0.002772238 0.003753431 -0.002300735 -0.006905328 0.000010527 -0.000827191 0.006768787 -0.005905768 0.001637022 0.001563802 0.001346244 0.008546244 -0.006613072 -0.002770483 -0.001188992 0.002592306 -0.002441010 -0.006072292 0.004878826 0.004010523 0.003220009 0.004270597 -0.001773669 0.003238205 0.005790103 0.003030117 -0.001295789 -0.006893451 -0.003631646 -0.000121983 0.010798399 -0.008100072 -0.011130761 -0.006203802 0.003812494 -0.001505846 -0.002458163 0.002379749 0.007301459 0.009177495 0.012545093 0.003192386 -0.003978401 -0.006351855 -0.001539840 0.001405452 -0.007129172 -0.000577068 -0.001295490 -0.006622977 0.005463568 -0.003238149 0.013877894 0.013889817 0.053232140 0.010342503 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1515.62180549886 -1515.62187592976 -0.000070430897 -1515.62187526664 0.000000663123 -1515.62223994923 -0.000364682596 -1515.62223836133 0.000001587907 -1515.62224103922 -0.000002677894 -1515.62224139104 -0.000000351816 -1515.62224140065 -0.000000009617 -1515.62224140183 -0.000000001181 -1515.62224140213 -0.000000000292 -1515.62224140213 -0.000000000005 -1515.62224140219 -0.000000000063 -1515.62224140 12 1.508926337007e+03 -8.920204940971e+03 3.210883622772e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1473803432. IVT= 346006 IEndB= 346006 NGot= 2818572288 MDV= 1362574337 LenX= 1362574337 LenY= 1362466312 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= 53956 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.081201 -18.792957 -18.791187 -18.762613 -18.734920 -10.018747 -9.989290 -9.970734 -9.957275 -9.949556 -9.931571 -9.928562 -9.926442 -9.926314 -9.914858 -9.913355 -9.909904 -9.908260 -9.907959 -9.905172 -9.899866 -9.898564 -9.897658 -9.895309 -9.883508 -9.878425 -7.683237 -5.706534 -5.701998 -5.691494 -0.988728 -0.957775 -0.929929 -0.926445 -0.800781 -0.783537 -0.741684 -0.732362 -0.723709 -0.703903 -0.686715 -0.669764 -0.662741 -0.646470 -0.624528 -0.613438 -0.603763 -0.578312 -0.568482 -0.553381 -0.541257 -0.519493 -0.501203 -0.496104 -0.488176 -0.471484 -0.459577 -0.447754 -0.442120 -0.433568 -0.428771 -0.423984 -0.422603 -0.417876 -0.409119 -0.406419 -0.394606 -0.385474 -0.381799 -0.375555 -0.365779 -0.361337 -0.358631 -0.356211 -0.352737 -0.352195 -0.348970 -0.343421 -0.342289 -0.335541 -0.328271 -0.324198 -0.322108 -0.317999 -0.317377 -0.309594 -0.306876 -0.300886 -0.297399 -0.293952 -0.287158 -0.282861 -0.281674 -0.274053 -0.268279 -0.261079 -0.251255 -0.227303 -0.223700 -0.219262 -0.203943 -0.182172 -0.098414 -0.081238 -0.008428 0.014974 0.020768 0.026586 0.035306 0.052152 0.063803 0.068299 0.074514 0.079218 0.083301 0.085424 0.093367 0.098106 0.101507 0.108001 0.117538 0.120203 0.121273 0.122738 0.127086 0.132901 0.134380 0.137194 0.138324 0.142617 0.145724 0.146480 0.154009 0.158084 0.159313 0.166378 0.168152 0.172776 0.176029 0.178549 0.187449 0.191105 0.195501 0.196128 0.199108 0.201085 0.209284 0.212286 0.213814 0.219968 0.224649 0.225868 0.234469 0.236115 0.242197 0.244373 0.255473 0.256063 0.263999 0.266699 0.274399 0.281697 0.286698 0.293464 0.300234 0.302000 0.305650 0.309455 0.315632 0.320966 0.326091 0.330680 0.337921 0.346616 0.352495 0.356553 0.358456 0.374296 0.377460 0.380243 0.387305 0.390432 0.393303 0.400710 0.405493 0.408012 0.419453 0.425823 0.434962 0.436612 0.438602 0.449309 0.455731 0.457220 0.470202 0.471261 0.472920 0.486815 0.489158 0.498471 0.502883 0.513502 0.516377 0.523410 0.526727 0.537207 0.539923 0.543427 0.556940 0.565110 0.566131 0.574033 0.582236 0.586690 0.591616 0.605834 0.611318 0.620173 0.632241 0.645622 0.653061 0.662960 0.674258 0.676559 0.699692 0.711167 0.714613 0.735716 0.759742 0.771781 0.785594 0.803796 0.812440 0.821049 0.831138 0.842064 0.849474 0.850092 0.862066 0.882625 0.887806 0.900213 0.910273 0.914476 0.930513 0.940305 0.943757 0.950732 0.956120 0.962351 0.977075 0.978926 0.983965 0.987113 1.009096 1.019863 1.025532 1.036815 1.045905 1.057613 1.071483 1.087470 1.095705 1.112865 1.127412 1.128058 1.136089 1.144509 1.155145 1.161917 1.177470 1.186666 1.196193 1.207579 1.218628 1.225312 1.232842 1.246742 1.261430 1.270001 1.275035 1.282520 1.312617 1.326520 1.339667 1.358704 1.380085 1.390663 1.435719 1.464836 1.483046 1.537190 1.608881 1.641812 1.667133 1.711947 1.778608 1.823129 5.109479 5.142076 5.154894 7.340624 22.375196 22.441407 22.514959 22.546514 22.578757 22.595672 22.596774 22.604919 22.616655 22.632658 22.646260 22.657103 22.674673 22.678758 22.689766 22.702389 22.717896 22.740586 22.758644 22.768545 22.795219 41.515097 41.536817 41.544544 41.572213 191.570595 121.096222 29.117450 29.116522 29.117866 29.117323 15.955202 15.958147 15.956602 15.959449 15.954979 15.956808 15.954780 15.958374 15.957647 15.957104 15.957203 15.956774 15.955844 15.955869 15.956941 15.955286 15.952753 15.956794 15.955207 15.955216 15.955378 18.391123 17.452060 17.457902 17.473438 2.599281 2.534295 2.506553 2.621025 1.386713 1.401854 1.593638 1.548047 1.447115 1.447998 1.570115 1.583847 1.552197 1.603621 1.447273 1.760413 1.454764 1.437376 1.449760 1.377271 1.526450 1.467460 1.642994 1.281323 1.587360 1.333405 1.273496 1.162497 1.182058 1.297341 1.128513 1.266592 1.227447 1.255431 1.456330 1.295099 1.241862 1.274421 1.446672 1.290714 1.241636 1.317587 1.261377 1.314641 1.662413 1.498398 1.265091 1.233225 1.591972 1.326692 1.418592 1.347929 1.524493 1.430792 1.409996 1.529618 1.442810 1.746204 1.349529 1.668080 1.532895 1.393180 1.434977 1.667204 2.119355 1.587466 1.683021 2.091093 1.661514 2.132286 1.870001 2.326214 2.153095 1.817603 1.899423 1.452160 1.633197 1.610276 1.472442 1.700819 1.192165 1.201690 1.129493 1.460316 1.248491 1.175373 1.416950 1.324662 1.357118 1.200014 1.254564 1.313841 1.267788 1.286183 1.246337 1.360912 1.406008 1.309892 1.280507 1.378144 1.305982 1.462365 1.337933 1.378313 1.314703 1.313261 1.361737 1.368077 1.460247 1.275680 1.424286 1.492832 1.313958 1.395728 1.568529 1.524608 1.613526 1.535513 1.581644 1.568680 1.422744 1.414041 1.534986 1.521599 1.538132 1.563886 1.555780 1.442357 1.780822 1.578636 1.674840 1.660707 1.737091 1.828503 1.377414 1.890793 1.720862 1.625627 1.652527 1.609925 2.010470 1.702043 2.215551 1.999372 1.753056 1.687050 2.062892 2.341994 2.066628 2.315440 1.967924 2.137056 2.167041 2.351216 2.140570 2.179092 2.040708 2.131362 2.488006 2.095966 2.317526 1.951372 2.172588 2.001875 1.807505 2.129236 1.943618 2.342715 2.284858 2.072123 2.159305 2.386513 2.167835 2.545961 2.303260 2.426191 2.401346 2.353399 2.340659 2.167845 2.262803 2.337772 2.321712 2.184739 2.418632 2.121023 2.086989 2.106325 2.222735 2.182845 2.272435 2.038255 2.158052 2.203734 2.221287 2.322450 2.366883 2.680663 2.342390 2.352523 2.534006 2.453062 2.466879 2.664448 2.436945 2.762759 2.612329 2.645786 2.588216 2.648770 2.750387 2.773961 2.883469 2.686570 2.868176 2.721069 2.902809 2.896416 2.933714 2.891415 3.073860 2.845947 3.053897 2.869187 2.935520 3.014898 2.817300 2.831100 3.022274 2.881357 2.800579 2.753451 2.846722 2.827726 2.938210 2.768314 2.802192 2.784722 2.777520 2.857858 2.741126 2.864192 2.773900 2.837219 2.955341 2.833635 2.796258 2.741087 2.893799 2.759557 2.812208 2.808740 2.874321 2.925707 2.903948 2.914709 3.141309 2.900506 2.894400 3.237467 3.193835 3.219226 3.625062 3.532378 5.035127 5.091390 5.155273 4.775524 13.845344 13.888433 13.882450 29.687443 57.418372 57.417168 57.413339 57.409075 57.399911 57.410043 57.402619 57.406273 57.400305 57.403064 57.390503 57.399487 57.386757 57.388379 57.394589 57.389534 57.396086 57.396559 57.399338 57.394876 57.407469 105.844891 105.845946 105.844665 105.843000 495.099310 1.508926337007D+03 PT55936.400S Tue Sep 5 05:00:40 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 0.74099 1.22744 0.97640 1.00957 1.06797 0.87201 1.80005 1.79718 1.80117 0.21114 0.21098 0.21039 0.71689 0.68843 0.73948 0.66219 0.53362 0.68882 1.13228 0.85942 0.94160 0.92572 1.16583 1.29656 1.00298 0.37666 0.45751 0.25847 1.13223 0.85954 0.93637 0.91508 1.28036 1.10233 1.09836 0.45587 0.31158 0.33479 1.13249 0.85915 0.97504 0.86531 1.34876 1.08297 0.95486 0.42786 0.20007 0.32740 1.13247 0.85921 0.97331 0.84695 1.06001 1.35397 0.98077 0.24105 0.44591 0.31780 1.17433 0.81379 0.71919 0.54600 0.84341 0.88077 0.86227 -0.07812 -0.06680 -0.12218 1.17428 0.81386 0.71638 0.60973 0.87617 0.85348 0.91117 0.02443 0.03206 0.12054 1.17427 0.81389 0.71745 0.60585 0.86789 0.85995 0.90942 0.05803 0.03066 0.13481 1.17434 0.81388 0.71717 0.64626 0.84944 0.86068 0.89977 -0.01083 0.03797 0.17838 1.17437 0.81363 0.73758 0.55914 0.91916 0.90901 0.72599 0.13415 0.02186 -0.05861 1.17424 0.81401 0.71842 0.68392 0.86724 0.89604 0.92270 0.08278 0.19642 0.30674 1.17433 0.81372 0.71514 0.62799 0.85660 0.85736 0.86880 0.01039 -0.10912 -0.08228 1.17438 0.81392 0.73207 0.64571 0.90973 0.90210 0.75184 0.07357 0.20286 -0.01677 1.17423 0.81411 0.71947 0.64268 0.85031 0.91283 0.92225 0.08047 0.20058 0.28005 1.17425 0.81407 0.72058 0.62638 0.89834 0.86367 0.92168 0.14597 0.09119 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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 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-0.000002817 0.000000496 0.000001798 0.000000663 -0.000003377 -0.000000799 0.000003021 -0.000002222 -0.000000899 -0.000000182 -0.000003005 0.000000344 -0.000001734 0.000003431 0.000000143 -0.000003973 0.000003560 0.000002082 0.000001203 0.000002497 0.000001105 0.000004039 0.000003191 0.000000025 0.000001827 0.000004676 0.000000968 0.000003732 0.000003352 0.000001393 0.000002421 0.000004257 0.000001302 -0.000003745 -0.000010227 -0.000001812 0.000001810 0.000004674 0.000001730 0.000003821 0.000005306 0.000001702 0.000002660 0.000000231 0.000000227 -0.000001095 0.000005308 0.000002301 -0.000005391 -0.000007502 -0.000007473 0.000005226 -0.000001060 -0.000006899 0.000003217 -0.000009568 -0.000004182 348.28729999999973 AuxInfo=1/0/N:21,17,19,16,23,14,20,15,24,11,26,18,25,8,7,13,22,9,12,6,10,5,3,4,2,1/CRV:9.3,12.3,13.3,17.3,22.1,24.1/rA:56SOOO1O1CCCCCCCCCCCCC3CCCC3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s2s6;s6;s9;s3s9s11;s7;s10s14;s8;s6;s12;s16s18;s12;s12;s4s10;s20;s18;s5s23s24;s1s22;s7;s8;s9;s11;s11;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s19;s19;s20;s20;s21;s21;s21;s2;s23;s23;s3;s24;s26;s26;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2101 CBGUSER 000162955 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C21H30O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 348.28729999999973 0 1 AuxInfo=1/0/N:21,17,19,16,23,14,20,15,24,11,26,18,25,8,7,13,22,9,12,6,10,5,3,4,2,1/CRV:9.3,12.3,13.3,17.3,22.1,24.1/rA:56SOOO1O1CCCCCCCCCCCCC3CCCC3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s2s6;s6;s9;s3s9s11;s7;s10s14;s8;s6;s12;s16s18;s12;s12;s4s10;s20;s18;s5s23s24;s1s22;s7;s8;s9;s11;s11;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s19;s19;s20;s20;s21;s21;s21;s2;s23;s23;s3;s24;s26;s26;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10107.inp" -scrdir="/scratch/" chk=000162955-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000162955 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 32 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 1 1 31.9720718 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000084 0.000021 0.029751 0.005891 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.827846e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2684.7727083427 328 756 328 102 102 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 56 56 56 1.00e+00 60 F C21H30O4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348.28729999999973 AuxInfo=1/0/N:21,17,19,16,23,14,20,15,24,11,26,18,25,8,7,13,22,9,12,6,10,5,3,4,2,1/CRV:9.3,12.3,13.3,17.3,22.1,24.1/rA:56SOOO1O1CCCCCCCCCCCCC3CCCC3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s2s6;s6;s9;s3s9s11;s7;s10s14;s8;s6;s12;s16s18;s12;s12;s4s10;s20;s18;s5s23s24;s1s22;s7;s8;s9;s11;s11;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s19;s19;s20;s20;s21;s21;s21;s2;s23;s23;s3;s24;s26;s26;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5183451 0.0853366 0.0808568 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 24310 NPrTT= 120930 LenC2= 20734 LenP2D= 64368. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 6.28D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 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= 299 300 300 300 302 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1515.07022231632 -1514.53789584491 0.532326471412 -1512.63953671659 1.898359128319 -1515.43853359609 -2.798996879503 -1515.59136339701 -0.152829800913 -1515.61382966984 -0.022466272829 -1515.62116572780 -0.007336057964 -1515.62167672634 -0.000510998540 -1515.62176652038 -0.000089794041 -1515.62177547115 -0.000008950772 -1515.62177762680 -0.000002155646 -1515.62225763529 -0.000480008488 -1515.62224267316 0.000014962132 -1515.62226116545 -0.000018492296 -1515.62226167293 -0.000000507477 -1515.62226182824 -0.000000155314 -1515.62226189565 -0.000000067404 -1515.62226189764 -0.000000001991 -1515.62226189808 -0.000000000447 -1515.62226189811 -0.000000000028 -1515.62226189807 0.000000000040 -1515.62226190 21 1.508926235946e+03 -8.920204781205e+03 3.210883575019e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1473803980. IVT= 346554 IEndB= 346554 NGot= 2818572288 MDV= 1362573789 LenX= 1362573789 LenY= 1362465764 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= 53956 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= 56. Will process 57 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 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= 2818571396 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1473473799. 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= 53956 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 2.31D-14 1.00D-09 XBig12= 4.17D+02 1.13D+01. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 2.31D-14 1.00D-09 XBig12= 1.67D+02 3.13D+00. 168 vectors produced by pass 2 Test12= 2.31D-14 1.00D-09 XBig12= 4.17D-01 5.49D-02. 168 vectors produced by pass 3 Test12= 2.31D-14 1.00D-09 XBig12= 2.08D-04 6.61D-04. 92 vectors produced by pass 4 Test12= 2.31D-14 1.00D-09 XBig12= 1.53D-08 6.57D-06. 6 vectors produced by pass 5 Test12= 2.31D-14 1.00D-09 XBig12= 2.27D-12 2.59D-07. 2 vectors produced by pass 6 Test12= 2.31D-14 1.00D-09 XBig12= 1.82D-15 4.11D-09. InvSVY: IOpt=1 It= 1 EMax= 1.46D-14 Solved reduced A of dimension 772 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 248.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 332.766 -0.836 224.099 -19.901 -3.949 188.624 492.812 -7.414 403.949 -65.065 -20.231 378.626 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7791.300S Tue Sep 5 05:17:13 2017 -88.08120 -18.79296 -18.79119 -18.76261 -18.73492 -10.01875 -9.98929 -9.97073 -9.95728 -9.94955 -9.93157 -9.92857 -9.92644 -9.92632 -9.91486 -9.91335 -9.90990 -9.90826 -9.90796 -9.90517 -9.89987 -9.89857 -9.89766 -9.89531 -9.88351 -9.87842 -7.68323 -5.70653 -5.70199 -5.69149 -0.98873 -0.95778 -0.92993 -0.92645 -0.80078 -0.78354 -0.74168 -0.73236 -0.72371 -0.70390 -0.68671 -0.66976 -0.66274 -0.64647 -0.62453 -0.61344 -0.60376 -0.57831 -0.56848 -0.55338 -0.54126 -0.51949 -0.50120 -0.49610 -0.48818 -0.47149 -0.45958 -0.44775 -0.44212 -0.43357 -0.42877 -0.42398 -0.42260 -0.41788 -0.40912 -0.40642 -0.39461 -0.38547 -0.38180 -0.37555 -0.36578 -0.36134 -0.35863 -0.35621 -0.35274 -0.35219 -0.34897 -0.34342 -0.34229 -0.33554 -0.32827 -0.32420 -0.32211 -0.31800 -0.31738 -0.30959 -0.30688 -0.30089 -0.29740 -0.29395 -0.28716 -0.28286 -0.28167 -0.27405 -0.26828 -0.26108 -0.25125 -0.22730 -0.22370 -0.21926 -0.20394 -0.18217 -0.09841 -0.08124 -0.00843 0.01497 0.02077 0.02659 0.03530 0.05215 0.06380 0.06830 0.07451 0.07922 0.08330 0.08542 0.09337 0.09811 0.10151 0.10800 0.11754 0.12020 0.12127 0.12274 0.12709 0.13289 0.13438 0.13719 0.13832 0.14262 0.14572 0.14648 0.15400 0.15808 0.15931 0.16638 0.16815 0.17278 0.17603 0.17855 0.18745 0.19111 0.19550 0.19613 0.19911 0.20109 0.20928 0.21229 0.21381 0.21997 0.22465 0.22586 0.23447 0.23611 0.24220 0.24437 0.25547 0.25606 0.26400 0.26670 0.27440 0.28169 0.28670 0.29346 0.30024 0.30200 0.30565 0.30945 0.31563 0.32097 0.32609 0.33068 0.33792 0.34661 0.35249 0.35655 0.35846 0.37430 0.37746 0.38024 0.38730 0.39043 0.39331 0.40071 0.40549 0.40801 0.41945 0.42582 0.43496 0.43661 0.43860 0.44931 0.45573 0.45722 0.47020 0.47126 0.47292 0.48682 0.48916 0.49846 0.50288 0.51350 0.51638 0.52341 0.52673 0.53720 0.53992 0.54343 0.55694 0.56511 0.56613 0.57403 0.58224 0.58669 0.59162 0.60584 0.61131 0.62016 0.63223 0.64563 0.65305 0.66296 0.67426 0.67656 0.69970 0.71116 0.71461 0.73571 0.75974 0.77178 0.78559 0.80379 0.81244 0.82105 0.83114 0.84206 0.84947 0.85009 0.86206 0.88263 0.88781 0.90021 0.91027 0.91448 0.93051 0.94030 0.94376 0.95073 0.95612 0.96235 0.97707 0.97893 0.98396 0.98711 1.00909 1.01986 1.02553 1.03681 1.04590 1.05761 1.07148 1.08747 1.09571 1.11286 1.12741 1.12806 1.13609 1.14451 1.15514 1.16192 1.17747 1.18666 1.19619 1.20758 1.21863 1.22531 1.23284 1.24674 1.26143 1.27000 1.27503 1.28252 1.31261 1.32652 1.33967 1.35870 1.38008 1.39066 1.43572 1.46484 1.48304 1.53719 1.60888 1.64181 1.66712 1.71194 1.77861 1.82313 5.10949 5.14208 5.15490 7.34063 22.37519 22.44141 22.51496 22.54651 22.57876 22.59567 22.59677 22.60492 22.61665 22.63266 22.64626 22.65710 22.67467 22.67876 22.68976 22.70239 22.71790 22.74059 22.75864 22.76854 22.79522 41.51510 41.53682 41.54454 41.57221 191.57060 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 S 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 H H -0.026856 -0.460606 -0.465026 -0.206835 -0.238336 0.399593 -0.113159 -0.197495 -0.154810 0.136140 -0.659687 0.239958 -0.144119 -0.542737 -0.589009 -0.475239 -0.856354 0.536675 -0.637374 -0.499687 -0.795341 0.234180 -0.572152 -0.592273 0.178885 -0.833925 0.253811 0.257518 0.215034 0.256252 0.247798 0.220016 0.224315 0.249064 0.256514 0.212336 0.222381 0.213079 0.254372 0.268083 0.213864 0.227320 0.232593 0.210970 0.236144 0.209470 0.281960 0.215580 0.344495 0.243310 0.232802 0.346530 0.253357 0.299655 0.291248 0.145721 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 S 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 0.118864 -0.116111 -0.118496 -0.206835 -0.238336 0.399593 0.140652 0.060023 0.060224 0.136140 -0.155638 0.239958 0.075896 -0.069358 -0.120159 -0.039779 -0.120035 0.536675 -0.177461 -0.052574 -0.088330 0.234180 -0.096039 -0.338917 0.178885 -0.243022 0.00000 -1.65596909e+00 1.27140346e+00 4.68815727e-01 3.32766153e+02 -8.36228177e-01 2.24098987e+02 -1.99012190e+01 -3.94866854e+00 1.88623800e+02 -16.5860 -7.3309 0.0005 0.0006 0.0013 7.1213 22.5977 26.7351 45.2459 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.5191 26.6317 45.1174 49.9600 70.5328 73.3991 120.6400 126.8652 144.2601 160.2181 171.5684 178.9725 181.2966 187.2942 204.5086 224.5297 234.7435 243.3234 250.8984 256.1244 258.5770 268.9519 275.9995 291.7223 300.8215 316.0838 327.4582 352.4012 363.5761 370.9665 374.3365 391.6061 413.5541 426.7322 447.7389 468.3183 489.9456 509.2721 516.9712 528.2898 555.2963 555.9703 577.4029 614.1861 638.4074 655.5028 678.8182 694.1165 713.7254 739.6735 754.3620 775.2246 780.3864 792.4110 827.4166 847.0873 850.0642 852.0689 876.0793 883.4623 909.7160 915.2730 924.4878 929.0583 931.6691 947.1379 955.9227 961.2365 975.9480 985.3028 1013.6702 1023.7629 1025.9384 1030.9841 1036.3866 1048.4972 1064.9334 1080.0369 1092.4714 1109.5586 1113.7312 1121.2083 1124.1518 1129.6147 1136.4940 1156.6853 1166.3358 1175.2731 1185.9287 1187.2577 1198.4709 1211.0603 1217.9870 1226.4744 1241.3163 1250.1327 1257.9406 1268.9937 1273.9525 1278.5281 1281.5227 1287.1046 1298.1389 1299.1599 1310.5545 1321.4336 1325.2817 1331.5193 1337.6428 1343.7373 1346.1296 1352.5191 1358.9241 1373.3138 1380.5789 1392.8843 1396.8512 1419.9906 1443.6954 1457.1640 1460.0462 1466.4189 1467.0309 1468.0851 1470.6878 1477.0861 1485.4818 1496.6036 1503.6126 1584.3747 1616.1664 1624.6891 2378.3382 2916.4914 2946.8479 2954.0639 2958.2770 2961.2078 2968.1460 2979.7140 2981.8913 2983.3382 2991.1025 2994.8659 2997.9558 3005.2972 3016.3660 3029.3977 3038.6774 3042.7708 3044.6348 3045.5683 3063.0411 3069.5421 3074.6577 3085.5364 3087.7396 3111.1252 3115.7888 3122.2165 3554.7557 3563.5370 7.2270 5.4173 6.0187 4.0739 4.1910 5.4673 2.2293 3.4041 4.7710 3.2303 2.0668 2.6432 1.7733 2.4490 2.2918 2.4429 1.7277 2.1708 2.2570 3.4195 2.8190 3.4178 1.4954 2.5171 2.6827 2.2405 1.3854 3.9842 2.6191 3.2515 2.7578 2.7695 3.4506 3.6881 3.0478 3.4744 3.0079 3.4651 3.4783 2.5313 2.8447 2.7341 3.2521 4.1315 3.3225 4.3478 5.3993 3.6179 2.8091 3.3793 3.4510 2.3245 1.9036 2.4291 2.2460 2.6854 2.4851 1.8516 2.2023 1.5131 2.0702 2.0294 1.7216 1.8160 2.4306 2.0333 1.9808 2.8246 2.5226 2.2841 2.1721 2.0762 2.4814 1.8664 2.0532 2.1206 2.2596 2.3259 1.6399 2.5861 1.8339 1.8195 1.5914 1.4179 1.4013 2.2363 1.8836 1.6613 1.5643 1.8583 1.8665 1.3732 1.8393 1.3370 1.7033 1.4551 1.4825 1.6154 1.5425 1.9780 1.3813 1.4659 1.4498 1.5747 1.5581 1.4129 1.4323 1.4125 1.4798 1.9856 1.4608 1.4002 1.3498 1.4530 1.4686 1.2367 1.1921 1.0851 1.0786 1.0811 1.0714 1.0803 1.0878 1.0842 1.0683 1.0701 1.0827 1.0554 1.0597 9.9619 9.5728 7.7981 1.0365 1.0803 1.0805 1.0802 1.0663 1.0610 1.0659 1.0667 1.0636 1.0634 1.0411 1.0740 1.0444 1.0632 1.0587 1.0967 1.0975 1.0974 1.0970 1.0972 1.0960 1.1031 1.0979 1.1013 1.0960 1.0996 1.0911 1.0978 1.0658 1.0666 0.0022 0.0023 0.0072 0.0060 0.0123 0.0174 0.0191 0.0323 0.0585 0.0489 0.0358 0.0499 0.0343 0.0506 0.0565 0.0726 0.0561 0.0757 0.0837 0.1322 0.1111 0.1457 0.0671 0.1262 0.1430 0.1319 0.0875 0.2915 0.2040 0.2636 0.2277 0.2502 0.3477 0.3957 0.3600 0.4490 0.4254 0.5295 0.5477 0.4162 0.5168 0.4979 0.6388 0.9182 0.7978 1.1007 1.4659 1.0270 0.8431 1.0893 1.1571 0.8231 0.6830 0.8987 0.9060 1.1353 1.0580 0.7920 0.9959 0.6958 1.0094 1.0017 0.8669 0.9235 1.2430 1.0747 1.0665 1.5377 1.4156 1.3065 1.3150 1.2821 1.5388 1.1689 1.2993 1.3736 1.5098 1.5985 1.1531 1.8758 1.3402 1.3476 1.1849 1.0660 1.0664 1.7629 1.5097 1.3520 1.2962 1.5434 1.5796 1.1866 1.6076 1.1849 1.5463 1.3398 1.3822 1.5327 1.4750 1.9050 1.3366 1.4308 1.4395 1.5660 1.5767 1.4536 1.4822 1.4755 1.5600 2.1123 1.5596 1.5092 1.4687 1.6146 1.6492 1.4137 1.3704 1.2891 1.3245 1.3525 1.3456 1.3687 1.3794 1.3768 1.3613 1.3756 1.4076 1.3928 1.4116 14.7336 14.7320 12.1277 3.4543 5.4140 5.5285 5.5539 5.4981 5.4815 5.5328 5.5800 5.5721 5.5762 5.4878 5.6757 5.5305 5.6577 5.6752 5.9300 5.9707 5.9862 5.9916 5.9959 6.0584 6.1234 6.1150 6.1774 6.1566 6.2706 6.2410 6.3052 7.9348 7.9805 5.3600 1.6568 0.8100 0.6577 1.7438 2.8803 0.8600 3.8613 0.3872 7.7737 2.5266 19.7383 85.0242 15.1457 1.7272 11.5838 18.0947 5.1527 3.3242 5.6397 8.7685 2.7805 32.4854 7.9584 3.1326 33.7210 126.2652 5.8548 0.6575 4.5480 1.0376 2.1053 1.7855 4.0843 3.6606 3.0735 6.1545 3.0501 6.3242 0.3713 4.1834 1.1853 3.1931 4.5266 4.3536 1.6810 6.8176 23.1851 16.2195 5.5215 0.6816 4.0910 5.7201 5.6312 2.3839 2.6272 19.3496 22.9698 4.0574 25.9916 1.6290 37.7616 14.3997 17.0748 58.6046 7.7918 23.7378 3.0412 2.0901 34.1108 0.1137 9.4861 7.1768 4.1796 7.2441 8.7776 44.4646 0.8701 15.7325 3.2346 13.7523 11.2024 2.1917 12.2147 5.0043 6.0875 7.3534 2.7161 19.2774 20.3179 15.8306 5.5542 3.1835 19.4045 24.8355 18.4985 18.2942 11.1697 26.6406 27.1306 4.2730 10.1818 4.1377 16.0275 28.7966 2.2217 6.8255 3.9853 10.3081 5.0616 4.0248 4.4760 3.3989 1.6361 1.0169 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