Gaussian 09 GINC-KIMIK2029 CBGUSER 000169166 EM64L-G09RevD.01 8-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 304.2115999999998 0 1 AuxInfo=1/0/N:24,23,21,22,19,16,17,14,10,20,15,13,6,8,18,12,9,11,5,7,4,3,2,1/E:(3,4)/CRV:1.3,2.3,10.3,11.3/rA:54OOOOCCCCCCCCCCC3CCCCC3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1;s7;s2s5;s5;s7;s3s7s10;s9;s5;s6s8;s6;s8;s4s11s17;s13s16;s13s14;s11;s11;s15;s20;s6;s8;s9;s10;s10;s12;s13;s14;s14;s16;s16;s17;s17;s18;s19;s19;s21;s21;s21;s22;s22;s22;s1;s2;s23;s23;s3;s24;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19154.inp" -scrdir="/scratch/" chk=000169166.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000169166 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 16 16 16 16 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 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 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 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 (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 1 1 2 2 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 13 13 13 14 14 14 15 16 16 16 17 17 17 18 19 19 20 21 21 21 22 22 22 23 23 24 24 7 47 9 48 12 51 18 54 6 9 10 14 15 16 25 8 11 12 15 17 26 13 27 12 28 29 18 21 22 30 19 20 31 20 32 33 23 19 34 35 18 36 37 38 39 40 24 41 42 43 44 45 46 49 50 52 53 1.438 0.9722 1.4251 0.9702 1.4327 0.9723 1.4249 0.9719 1.5816 1.5631 1.5469 1.5605 1.5274 1.5475 1.1034 1.5565 1.5732 1.5439 1.5147 1.5534 1.0929 1.535 1.0952 1.5423 1.0981 1.098 1.5512 1.5458 1.5399 1.0938 1.5337 1.5084 1.095 1.5078 1.0905 1.0967 1.3478 1.5364 1.0973 1.0977 1.528 1.0925 1.0982 1.0947 1.0968 1.0974 1.3373 1.0941 1.0953 1.0964 1.0965 1.0939 1.0942 1.0828 1.0859 1.0846 1.0844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 9 12 18 6 6 6 9 9 10 5 5 5 15 15 16 1 1 1 8 8 11 7 7 7 15 15 17 2 2 2 5 5 13 5 5 5 12 12 28 7 7 7 18 18 21 3 3 3 7 7 10 9 9 9 19 19 20 5 5 5 20 20 32 6 6 8 6 6 6 19 19 34 8 8 8 18 18 36 4 4 4 11 11 17 13 13 13 16 16 39 13 13 14 11 11 11 41 41 42 11 11 11 44 44 45 15 15 49 20 20 52 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 47 48 51 54 9 10 14 10 14 14 15 16 25 16 25 25 8 11 12 11 12 12 15 17 26 17 26 26 5 13 27 13 27 27 12 28 29 28 29 29 18 21 22 21 22 22 7 10 30 10 30 30 19 20 31 20 31 31 20 32 33 32 33 33 8 23 23 19 34 35 34 35 35 18 36 37 36 37 37 11 17 38 17 38 38 16 39 40 39 40 40 14 24 24 41 42 43 42 43 43 44 45 46 45 46 46 49 50 50 52 53 53 107.8619 110.2098 107.6918 108.5353 104.848 112.2739 114.966 111.6867 99.8701 112.2515 119.5765 111.9448 104.0834 110.4256 103.9926 105.2735 108.1848 108.4296 107.9703 103.3891 112.4514 116.1051 112.8409 106.0223 109.3002 117.7484 107.1097 103.2235 112.532 109.8507 107.0873 101.9358 112.944 112.5337 116.5441 110.0359 108.9861 110.141 106.4486 103.859 101.6983 112.5696 114.7649 109.0673 111.0005 107.5951 108.0981 106.9557 106.3123 115.8949 109.8901 109.2247 110.0556 100.9031 111.812 109.9024 111.7293 111.9424 104.5865 113.321 111.0895 110.3202 109.0242 108.4067 119.3018 118.0415 122.5581 112.1476 110.7395 109.8719 108.4018 109.7019 105.7693 106.7 114.81 108.0167 112.132 108.943 106.0769 112.5839 107.6494 107.1513 105.2385 112.6391 111.534 112.7769 110.4199 108.8206 109.1126 108.8959 106.616 109.4558 125.542 124.9527 112.7568 111.2817 110.6718 107.6342 107.221 107.0068 110.372 111.7814 112.7328 107.0337 106.9333 107.6997 122.9039 121.1356 115.9399 121.0305 120.988 117.9815 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 47 47 47 48 48 48 51 51 51 54 54 54 9 9 9 10 10 10 14 14 14 6 6 6 10 10 10 14 14 14 6 6 6 9 9 9 14 14 14 6 6 6 9 9 9 10 10 10 5 5 16 16 25 25 5 5 5 15 15 15 25 25 25 1 1 1 11 11 11 12 12 12 1 1 1 8 8 8 12 12 12 1 1 1 8 8 8 11 11 11 7 7 17 17 26 26 7 7 7 15 15 15 26 26 26 2 2 2 5 5 5 27 27 27 5 5 5 28 28 28 29 29 29 7 7 7 21 21 21 22 22 22 7 7 7 18 18 18 22 22 22 7 7 7 18 18 18 21 21 21 9 9 9 20 20 20 31 31 31 9 9 19 19 31 31 5 5 32 32 33 33 6 6 8 8 6 6 6 34 34 34 35 35 35 8 8 8 36 36 36 37 37 37 13 13 14 14 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 7 7 7 9 9 9 12 12 12 18 18 18 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 19 19 19 19 19 19 19 19 19 18 18 18 18 18 18 18 18 18 24 24 24 24 8 11 12 5 13 27 7 10 30 11 17 38 15 16 25 15 16 25 15 16 25 2 13 27 2 13 27 2 13 27 12 28 29 12 28 29 12 28 29 20 32 33 20 32 33 20 32 33 8 23 8 23 8 23 19 34 35 19 34 35 19 34 35 15 17 26 15 17 26 15 17 26 18 21 22 18 21 22 18 21 22 3 10 30 3 10 30 3 10 30 6 23 6 23 6 23 18 36 37 18 36 37 18 36 37 19 20 31 19 20 31 19 20 31 3 7 30 3 7 30 3 7 30 4 17 38 4 17 38 4 17 38 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 16 39 40 16 39 40 16 39 40 14 24 14 24 14 24 13 24 13 24 13 24 49 50 49 50 13 39 40 13 39 40 13 39 40 4 11 38 4 11 38 4 11 38 52 53 52 53 -169.4534 79.0545 -47.5063 59.8164 -53.003 -175.4983 171.7906 -62.7608 53.8483 57.8014 -57.7337 -177.8199 -165.7079 62.8939 -50.3025 -44.2608 -175.659 71.1446 85.6869 -45.7113 -158.9078 169.7506 -72.6391 48.347 47.9189 165.5292 -73.4847 -70.9516 46.6586 167.6447 81.6806 -44.6095 -157.8819 -160.8741 72.8359 -40.4365 -49.6496 -175.9397 70.7879 81.0016 -39.1932 -161.5232 -30.586 -150.7808 86.8892 -149.0398 90.7654 -31.5646 -25.9247 150.556 106.1337 -77.3856 -141.3778 35.1029 -46.8771 -168.1132 75.4087 177.2425 56.0064 -60.4717 65.5787 -55.6574 -172.1355 41.5158 -88.7682 160.5773 156.3659 26.0819 -84.5726 -77.6352 152.0807 41.4262 75.0309 -168.3961 -44.8742 -39.6436 76.9294 -159.5487 -163.272 -46.6989 76.823 60.9929 -58.9879 176.6178 -179.7308 60.2883 -64.1059 -60.9476 179.0715 54.6773 81.1663 -95.1482 -154.7778 28.9078 -39.1587 144.5269 -2.1939 122.697 -119.1928 -129.5967 -4.7058 113.4043 112.6862 -122.4229 -4.3127 -168.861 75.0747 -44.0676 71.6191 -44.4451 -163.5874 -49.6518 -165.716 75.1417 167.219 -72.1824 52.5549 -66.5434 54.0552 178.7925 45.4379 166.0365 -69.2262 -78.1263 38.8514 160.5737 162.7782 -80.2441 41.4782 44.401 161.3787 -76.899 -50.5817 70.4789 -170.6751 61.5034 -177.436 -58.5901 -178.0058 -56.9452 61.9008 171.9142 -69.0806 52.4129 57.315 176.3201 -62.1864 -61.9488 57.0563 178.5498 -57.2236 -179.5846 63.7197 53.0388 -69.3221 173.9821 177.9354 55.5745 -61.1212 25.3503 -152.1868 -90.8276 91.6354 144.3985 -33.1385 3.7228 -178.7223 125.9028 -56.5423 -115.1599 62.395 -176.2275 2.0554 0.131 178.4139 42.8946 165.9866 -78.0057 165.4658 -71.4422 44.5655 -79.4878 43.6042 159.6119 97.1902 -23.099 -145.5367 -29.3191 -149.6083 87.954 -146.4265 93.2842 -29.1535 -1.4874 178.6024 -178.6537 1.4361 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 324 324 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 54 54 54 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= 20910 NPrTT= 104790 LenC2= 18994 LenP2D= 60356. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 7.17D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 324 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00213 0.00229 0.00275 0.00481 0.00499 0.00547 0.00677 0.00798 0.00946 0.01125 0.01191 0.01257 0.01321 0.01405 0.01573 0.01757 0.01853 0.02000 0.02629 0.02783 0.02805 0.02850 0.02926 0.02928 0.03177 0.03298 0.03667 0.03804 0.03935 0.03977 0.04101 0.04238 0.04332 0.04534 0.04691 0.04780 0.04834 0.04929 0.04992 0.05066 0.05169 0.05194 0.05245 0.05303 0.05367 0.05532 0.05566 0.05595 0.05628 0.05699 0.05741 0.06156 0.06214 0.06395 0.06585 0.06887 0.07022 0.07313 0.07373 0.07881 0.07966 0.08012 0.08129 0.08434 0.08484 0.08606 0.09087 0.09452 0.09677 0.09880 0.10410 0.11130 0.11583 0.12480 0.13490 0.14467 0.14786 0.15425 0.15622 0.15824 0.15965 0.16000 0.16000 0.16000 0.16000 0.16002 0.16009 0.16017 0.16109 0.16213 0.16420 0.16641 0.17265 0.18126 0.18527 0.19556 0.20130 0.21548 0.22621 0.23974 0.24699 0.24952 0.25146 0.25424 0.25458 0.25719 0.26226 0.27208 0.27486 0.27647 0.27771 0.28134 0.28250 0.28595 0.29124 0.29569 0.29706 0.29974 0.30680 0.31851 0.33301 0.33755 0.33878 0.33914 0.33949 0.33966 0.33988 0.34025 0.34066 0.34084 0.34128 0.34178 0.34209 0.34232 0.34289 0.34354 0.34375 0.34394 0.34500 0.34620 0.34692 0.35225 0.35286 0.35429 0.35465 0.35654 0.35729 0.40638 0.41136 0.42850 0.50820 0.52918 0.52975 0.53276 0.55597 0.58213 RFO step: Lambda=-2.11970451D-07. 1 2 0.00071044 0.00000041 0.00000035 0.00000008 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 2.80565 1.88548 2.78461 1.87625 2.81951 1.87144 2.77649 1.89351 2.98302 2.98133 2.92574 2.97363 2.90689 2.94070 2.10110 2.97710 2.99990 2.92791 2.88211 2.95557 2.08838 2.92901 2.08444 2.92284 2.09339 2.10080 2.96822 2.93412 2.91987 2.09181 2.94711 2.89262 2.08856 2.90592 2.08474 2.09335 2.56620 2.92822 2.08836 2.09252 2.93714 2.07975 2.08913 2.08594 2.08985 2.09552 2.56007 2.08856 2.08895 2.08964 2.09031 2.08310 2.08279 2.06751 2.07403 2.07187 2.07266 1.82578 1.89441 1.89769 1.84316 1.82805 1.94243 2.00092 1.93787 1.74466 1.99215 2.03736 1.92757 1.82851 1.96454 1.83989 1.84817 1.89272 1.88929 1.86755 1.80397 1.96294 2.04248 1.98404 1.83359 1.82805 2.05254 1.87613 1.87454 1.97031 1.94106 1.82506 1.77540 1.96244 1.99505 2.05782 1.90993 1.85770 1.88319 1.87212 1.87536 1.74819 1.94997 2.00259 1.90892 1.95597 1.89419 1.82296 1.88504 1.89748 2.02196 1.90933 1.92139 1.92441 1.76031 1.95365 1.92837 1.92088 1.97119 1.84531 1.98378 1.91837 1.93653 1.92180 1.85875 2.06988 2.07211 2.14106 1.93243 1.90577 1.92419 1.92166 1.92280 1.85546 1.86224 1.97349 1.91933 1.90229 1.93835 1.86912 1.96343 1.93594 1.82488 1.82787 1.94883 1.96659 1.95331 1.90500 1.89282 1.92399 1.91335 1.87337 1.87653 2.20175 2.20470 1.97693 1.93751 1.91027 1.88923 1.87523 1.87070 1.90855 1.93589 1.95178 1.90197 1.86288 1.90082 2.14174 2.11337 2.02784 2.12041 2.12755 2.03519 -2.85581 1.48140 -0.73433 1.44515 -0.53767 -2.69937 -2.79710 -0.63532 1.44920 0.82624 -1.21461 2.94423 -2.83565 1.17421 -0.80860 -0.74031 -3.01363 1.28674 1.55364 -0.71968 -2.70249 2.92886 -1.27284 0.86904 0.83048 2.91196 -1.22934 -1.27833 0.80315 2.94503 1.51009 -0.64978 -2.67131 -2.74401 1.37930 -0.64222 -0.78834 -2.94822 1.31345 1.46830 -0.65999 -2.74118 -0.47590 -2.60419 1.59780 -2.54510 1.60979 -0.47141 -0.55549 2.56882 1.70032 -1.45856 -2.57624 0.54807 -0.92457 -3.04312 1.20771 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0.00201 0.00098 0.00108 0.00090 0.00017 -0.00001 0.00002 0.00023 0.00005 0.00008 0.00018 0.00000 0.00003 -0.00011 0.00000 -0.00014 -0.00019 -0.00008 -0.00022 -0.00009 0.00002 -0.00012 0.00011 -0.00016 -0.00028 0.00010 -0.00018 -0.00029 0.00008 -0.00020 -0.00031 -0.00024 -0.00039 -0.00026 -0.00017 -0.00032 -0.00019 -0.00019 -0.00034 -0.00021 -0.00048 -0.00152 -0.00029 -0.00133 -0.00037 -0.00141 0.00003 0.00015 0.00007 -0.00013 -0.00001 -0.00010 0.00000 0.00011 0.00003 0.00049 0.00044 0.00034 0.00046 0.00041 0.00031 0.00012 0.00006 -0.00003 -0.00029 -0.00034 -0.00035 -0.00026 -0.00031 -0.00032 -0.00030 -0.00035 -0.00036 -0.00017 -0.00007 -0.00046 0.00008 0.00019 -0.00020 -0.00007 0.00004 -0.00035 -0.00001 0.00107 -0.00007 0.00102 0.00012 0.00121 -0.00039 -0.00065 -0.00067 -0.00026 -0.00053 -0.00054 -0.00038 -0.00064 -0.00065 0.00001 0.00000 -0.00006 0.00013 0.00012 0.00006 0.00027 0.00026 0.00020 0.00007 -0.00020 0.00012 0.00023 -0.00004 0.00028 0.00043 0.00017 0.00049 0.00006 -0.00002 0.00006 0.00005 -0.00003 0.00005 -0.00015 -0.00023 -0.00015 -0.00125 -0.00118 -0.00121 -0.00132 -0.00124 -0.00127 -0.00108 -0.00100 -0.00103 -0.00115 -0.00095 -0.00115 -0.00105 -0.00085 -0.00105 -0.00118 -0.00098 -0.00118 -0.00006 -0.00012 -0.00013 -0.00002 -0.00008 -0.00008 -0.00007 -0.00013 -0.00014 -0.00019 -0.00035 -0.00023 -0.00039 -0.00011 -0.00027 0.00022 0.00038 0.00039 0.00055 0.00036 0.00052 0.00102 0.00044 -0.00007 -0.00065 -0.00005 0.00002 0.00004 -0.00009 -0.00002 0.00000 -0.00011 -0.00004 -0.00002 0.00019 0.00024 0.00032 0.00030 0.00035 0.00043 0.00042 0.00047 0.00055 -0.00009 0.00012 -0.00028 -0.00007 2.80546 1.88553 2.78443 1.87623 2.81950 1.87141 2.77626 1.89354 2.98302 2.98136 2.92573 2.97360 2.90686 2.94079 2.10110 2.97705 2.99994 2.92807 2.88211 2.95542 2.08837 2.92909 2.08444 2.92286 2.09345 2.10069 2.96827 2.93402 2.91984 2.09181 2.94702 2.89267 2.08856 2.90585 2.08472 2.09334 2.56622 2.92823 2.08830 2.09253 2.93730 2.07971 2.08910 2.08591 2.08980 2.09551 2.56012 2.08854 2.08894 2.08964 2.09032 2.08309 2.08278 2.06749 2.07403 2.07186 2.07265 1.82565 1.89462 1.89765 1.84278 1.82797 1.94251 2.00096 1.93792 1.74468 1.99204 2.03739 1.92765 1.82847 1.96459 1.83978 1.84814 1.89272 1.88929 1.86774 1.80391 1.96319 2.04211 1.98388 1.83356 1.82804 2.05268 1.87608 1.87464 1.97016 1.94123 1.82520 1.77536 1.96238 1.99498 2.05758 1.91000 1.85762 1.88349 1.87199 1.87546 1.74813 1.95001 2.00237 1.90889 1.95613 1.89428 1.82279 1.88512 1.89725 2.02179 1.90948 1.92169 1.92444 1.76034 1.95369 1.92835 1.92079 1.97120 1.84532 1.98388 1.91824 1.93661 1.92184 1.85867 2.06982 2.07198 2.14123 1.93240 1.90580 1.92424 1.92157 1.92281 1.85548 1.86228 1.97349 1.91943 1.90205 1.93851 1.86906 1.96343 1.93590 1.82493 1.82781 1.94873 1.96673 1.95329 1.90506 1.89276 1.92403 1.91334 1.87338 1.87656 2.20169 2.20475 1.97690 1.93769 1.91026 1.88920 1.87522 1.87059 1.90867 1.93592 1.95178 1.90205 1.86282 1.90064 2.14186 2.11328 2.02779 2.12042 2.12760 2.03513 -2.85452 1.48275 -0.73264 1.44668 -0.53612 -2.69792 -2.79511 -0.63359 1.45121 0.82723 -1.21352 2.94513 -2.83548 1.17420 -0.80858 -0.74008 -3.01358 1.28682 1.55382 -0.71968 -2.70246 2.92875 -1.27284 0.86890 0.83029 2.91188 -1.22956 -1.27842 0.80317 2.94491 1.51020 -0.64995 -2.67158 -2.74391 1.37912 -0.64251 -0.78826 -2.94841 1.31314 1.46807 -0.66038 -2.74144 -0.47606 -2.60451 1.59761 -2.54529 1.60945 -0.47162 -0.55598 2.56729 1.70003 -1.45988 -2.57661 0.54666 -0.92453 -3.04298 1.20777 3.04718 0.92874 -1.10370 1.04570 -1.07274 -3.10518 0.78169 -1.48608 2.82446 2.78424 0.51647 -1.45618 -1.28048 2.73494 0.76228 1.24856 -3.01472 -0.84924 -0.75644 1.26347 -2.85424 -2.92419 -0.90429 1.26120 0.91470 -1.15608 2.94308 2.99154 0.92076 -1.26327 -1.20702 3.00538 0.82135 1.51161 -1.61089 -2.61926 0.54142 -0.50299 2.65770 -0.06815 2.02265 -2.17227 -2.29477 -0.20397 1.88430 1.87139 -2.32099 -0.23272 -2.96695 1.27789 -0.82247 1.21422 -0.82412 -2.92448 -0.90503 -2.94337 1.23945 2.99347 -1.25355 0.92420 -1.11635 0.91981 3.09756 0.89955 2.93571 -1.16972 -1.38605 0.71810 2.85150 2.84645 -1.33258 0.80082 0.74486 2.84901 -1.30077 -0.89317 1.23659 -2.98512 1.02604 -3.12739 -1.06591 -3.11817 -0.98841 1.07307 3.10186 -1.08305 1.04241 1.12350 -3.06142 -0.93596 -0.98656 1.11171 -3.04602 -1.00777 3.14078 1.10503 0.92308 -1.21155 3.03588 3.11180 0.97716 -1.05859 0.52300 -2.59851 -1.51245 1.64922 2.61083 -0.51068 -0.02250 3.09897 2.13605 -1.02567 -2.09377 1.02769 3.13217 -0.03447 -0.02854 3.08801 0.82124 2.94501 -1.27961 2.93036 -1.22906 0.82951 -1.31190 0.81187 2.87044 1.70951 -0.41282 -2.53444 -0.42682 -2.54916 1.61241 -2.48183 1.67902 -0.44260 0.00038 -3.13112 -3.11745 0.03424 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000015 0.004233 0.000711 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.044925e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 1 2 2 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 13 13 13 14 14 14 15 16 16 16 17 17 17 18 19 19 20 21 21 21 22 22 22 23 23 24 24 7 47 9 48 12 51 18 54 6 9 10 14 15 16 25 8 11 12 15 17 26 13 27 12 28 29 18 21 22 30 19 20 31 20 32 33 23 19 34 35 18 36 37 38 39 40 24 41 42 43 44 45 46 49 50 52 53 1.4847 0.9978 1.4736 0.9929 1.492 0.9903 1.4693 1.002 1.5785 1.5777 1.5482 1.5736 1.5383 1.5562 1.1119 1.5754 1.5875 1.5494 1.5251 1.564 1.1051 1.55 1.103 1.5467 1.1078 1.1117 1.5707 1.5527 1.5451 1.1069 1.5595 1.5307 1.1052 1.5377 1.1032 1.1078 1.358 1.5495 1.1051 1.1073 1.5543 1.1006 1.1055 1.1038 1.1059 1.1089 1.3547 1.1052 1.1054 1.1058 1.1061 1.1023 1.1022 1.0941 1.0975 1.0964 1.0968 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 9 12 18 6 6 6 9 9 10 5 5 5 15 15 16 1 1 1 8 8 11 7 7 7 15 15 17 2 2 2 5 5 13 5 5 5 12 12 28 7 7 7 18 18 21 3 3 3 7 7 10 9 9 9 19 19 20 5 5 5 20 20 32 6 6 8 6 6 6 19 19 34 8 8 8 18 18 36 4 4 4 11 11 17 13 13 13 16 16 39 13 13 14 11 11 11 41 41 42 11 11 11 44 44 45 15 15 49 20 20 52 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 47 48 51 54 9 10 14 10 14 14 15 16 25 16 25 25 8 11 12 11 12 12 15 17 26 17 26 26 5 13 27 13 27 27 12 28 29 28 29 29 18 21 22 21 22 22 7 10 30 10 30 30 19 20 31 20 31 31 20 32 33 32 33 33 8 23 23 19 34 35 34 35 35 18 36 37 36 37 37 11 17 38 17 38 38 16 39 40 39 40 40 14 24 24 41 42 43 42 43 43 44 45 46 45 46 46 49 50 50 52 53 53 104.6094 108.5415 108.7295 105.6055 104.7397 111.2928 114.6442 111.032 99.9618 114.1418 116.732 110.4416 104.7661 112.5598 105.4178 105.8925 108.4446 108.2486 107.003 103.3597 112.4684 117.0252 113.6771 105.0569 104.7398 117.6019 107.4943 107.4032 112.8904 111.2144 104.568 101.7227 112.4398 114.3081 117.9044 109.4311 106.4384 107.899 107.2645 107.45 100.1639 111.7248 114.7398 109.3732 112.0686 108.5291 104.448 108.0046 108.7174 115.8498 109.3966 110.0875 110.2607 100.8582 111.9356 110.4874 110.0584 112.9406 105.7287 113.6623 109.9147 110.9552 110.1112 106.4986 118.5953 118.7231 122.6738 110.7199 109.1924 110.2478 110.1032 110.1684 106.3099 106.6986 113.0728 109.9697 108.993 111.0591 107.0925 112.4962 110.921 104.5578 104.7292 111.6595 112.6771 111.9166 109.1487 108.4504 110.2367 109.6269 107.3363 107.5173 126.1512 126.3203 113.2698 111.0111 109.4503 108.2447 107.4429 107.183 109.3517 110.918 111.8288 108.9749 106.7354 108.9087 122.7126 121.0869 116.1867 121.4905 121.8994 116.6078 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 47 47 47 48 48 48 51 51 51 54 54 54 9 9 9 10 10 10 14 14 14 6 6 6 10 10 10 14 14 14 6 6 6 9 9 9 14 14 14 6 6 6 9 9 9 10 10 10 5 5 16 16 25 25 5 5 5 15 15 15 25 25 25 1 1 1 11 11 11 12 12 12 1 1 1 8 8 8 12 12 12 1 1 1 8 8 8 11 11 11 7 7 17 17 26 26 7 7 7 15 15 15 26 26 26 2 2 2 5 5 5 27 27 27 5 5 5 28 28 28 29 29 29 7 7 7 21 21 21 22 22 22 7 7 7 18 18 18 22 22 22 7 7 7 18 18 18 21 21 21 9 9 9 20 20 20 31 31 31 9 9 19 19 31 31 5 5 32 32 33 33 6 6 8 8 6 6 6 34 34 34 35 35 35 8 8 8 36 36 36 37 37 37 13 13 14 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 7 7 7 9 9 9 12 12 12 18 18 18 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 19 19 19 19 19 19 19 19 19 18 18 18 18 18 18 18 18 18 24 24 24 8 11 12 5 13 27 7 10 30 11 17 38 15 16 25 15 16 25 15 16 25 2 13 27 2 13 27 2 13 27 12 28 29 12 28 29 12 28 29 20 32 33 20 32 33 20 32 33 8 23 8 23 8 23 19 34 35 19 34 35 19 34 35 15 17 26 15 17 26 15 17 26 18 21 22 18 21 22 18 21 22 3 10 30 3 10 30 3 10 30 6 23 6 23 6 23 18 36 37 18 36 37 18 36 37 19 20 31 19 20 31 19 20 31 3 7 30 3 7 30 3 7 30 4 17 38 4 17 38 4 17 38 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 16 39 40 16 39 40 16 39 40 14 24 14 24 14 24 13 24 13 24 13 24 49 50 49 50 13 39 40 13 39 40 13 39 40 4 11 38 4 11 38 4 11 38 52 53 52 -163.6258 84.8777 -42.0738 82.8013 -30.806 -154.6624 -160.2618 -36.4011 83.0331 47.3402 -69.5918 168.6918 -162.471 67.2772 -46.3296 -42.4164 -172.6682 73.725 89.0172 -41.2346 -154.8414 167.8116 -72.9286 49.7924 47.5831 166.8429 -70.4361 -73.2428 46.017 168.738 86.5218 -37.2299 -153.0546 -157.2201 79.0282 -36.7965 -45.1687 -168.9204 75.2549 84.1276 -37.8144 -157.0583 -27.2669 -149.209 91.5471 -145.8238 92.2342 -27.0097 -31.8273 147.1825 97.4211 -83.5692 -147.6077 31.4021 -52.9737 -174.3581 69.1965 174.598 53.2137 -63.2318 59.9143 -61.47 -177.9155 44.7596 -85.1708 161.8099 159.4987 29.5682 -83.451 -73.3729 156.6967 43.6774 71.5538 -172.7112 -48.6377 -43.3259 72.4091 -163.5174 -167.5266 -51.7916 72.2819 52.4185 -66.2346 168.6524 171.3976 52.7445 -72.3685 -69.1534 172.1935 47.0805 86.6096 -92.3588 -150.0687 30.963 -28.826 152.2056 -3.8823 115.9268 -124.4235 -131.4656 -11.6565 107.9931 107.2445 -132.9463 -13.2967 -169.9943 73.2176 -47.1207 69.5628 -47.2253 -167.5636 -51.8698 -168.6578 71.0039 171.5096 -71.8121 52.946 -63.9751 52.7032 177.4612 51.5158 168.1941 -67.0479 -79.4187 41.145 163.3752 163.087 -76.3493 45.8809 42.6859 163.2496 -74.5202 -51.1031 70.9189 -170.9652 58.8631 -179.1149 -60.999 -178.5965 -56.5745 61.5414 177.7897 -61.9997 59.7914 64.4318 -175.3575 -53.5665 -56.4584 63.7522 -174.4567 -57.7373 179.9604 63.321 52.8897 -69.4126 173.948 178.2971 55.9948 -60.6446 29.977 -148.8633 -86.6437 94.516 149.5958 -29.2445 -1.3016 177.5362 122.3639 -58.7983 -119.9852 58.8526 179.4016 -2.0 -1.6313 176.9671 47.0567 168.7356 -73.3183 167.9022 -70.4188 47.5272 -75.1599 46.519 164.4651 97.9371 -23.6669 -145.2309 -24.4724 -146.0763 92.3597 -142.2224 96.1737 -25.3903 0.0269 -179.407 -178.6005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 304.2115999999998 AuxInfo=1/0/N:24,23,21,22,19,16,17,14,10,20,15,13,6,8,18,12,9,11,5,7,4,3,2,1/E:(3,4)/CRV:1.3,2.3,10.3,11.3/rA:54OOOOCCCCCCCCCCC3CCCCC3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1;s7;s2s5;s5;s7;s3s7s10;s9;s5;s6s8;s6;s8;s4s11s17;s13s16;s13s14;s11;s11;s15;s20;s6;s8;s9;s10;s10;s12;s13;s14;s14;s16;s16;s17;s17;s18;s19;s19;s21;s21;s21;s22;s22;s22;s1;s2;s23;s23;s3;s24;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4635018 0.1773231 0.1597545 -9.95409 -9.94766 -9.92885 -9.92027 -9.91256 -9.90665 -9.90629 -9.90523 -9.90470 -9.90351 -9.90318 -9.89644 -9.89318 -9.89313 -9.88867 -9.88371 -9.88001 -9.87411 -9.86310 -0.96814 -0.95342 -0.94483 -0.91707 -0.80357 -0.77009 -0.73763 -0.72120 -0.70683 -0.68197 -0.67264 -0.65359 -0.63252 -0.61824 -0.61239 -0.59483 -0.57269 -0.56785 -0.53797 -0.53623 -0.50783 -0.50319 -0.48698 -0.47165 -0.46693 -0.46345 -0.45196 -0.44048 -0.43280 -0.42386 -0.41761 -0.41130 -0.39859 -0.39088 -0.38609 -0.38210 -0.37872 -0.37587 -0.36413 -0.36221 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0.01879 -0.00789 -0.05162 -0.01894 0.00901 -0.02987 -0.00720 0.02389 -0.01439 -0.00953 -0.05464 0.00454 -0.00890 -0.04043 0.00881 0.00245 -0.01933 -0.01170 0.00043 0.00487 0.00996 0.03967 -0.11785 0.01386 -0.15977 0.15686 -0.11243 0.00082 -0.39520 0.10430 0.30996 0.31287 -0.08208 -0.14656 -0.01670 -0.43959 -0.02393 0.25769 -0.15215 0.28276 0.05319 0.01177 0.49325 0.09276 0.08491 -0.05533 -0.08112 -0.28137 -0.07421 -0.36459 0.08159 -0.23577 0.30432 -0.20598 0.32427 -0.06006 -0.09319 0.13322 -0.25769 -0.46528 0.27933 0.19533 -0.23438 -0.18716 0.13264 -0.01586 -0.56926 0.30353 0.07514 0.30927 -0.35102 0.32459 0.34432 -0.07204 0.02883 0.27850 -0.20398 -0.21482 0.15935 -0.14546 0.05992 0.14850 -0.24398 -0.26070 -0.16488 -0.12001 0.10116 -0.04188 0.12487 0.00795 0.23028 0.12783 -0.24238 0.23539 -0.03460 -0.04525 -0.03202 -0.05561 0.19147 -0.12788 -0.09152 0.23010 -0.20112 0.22763 -0.57995 -0.24967 0.27213 0.41569 -0.05581 0.22803 0.16908 -0.00270 0.10370 -0.37164 0.18921 -0.11060 -0.32929 -0.05487 -0.23708 -0.16825 0.18228 0.10618 0.08059 0.12046 0.01738 -0.07421 0.12527 -0.32770 -0.23494 0.09030 0.13745 0.43100 -0.14545 0.30747 -0.19529 0.13174 0.15224 -0.02089 -0.12147 -0.24667 -0.02591 0.14485 -0.22231 -0.07886 0.19561 -0.09704 0.24508 -0.18592 -0.00139 -0.06147 0.83804 -0.32429 -0.35425 0.14730 -0.55324 -0.20272 0.05848 -0.23424 0.11238 -1.07937 -0.78106 -0.42924 0.24272 0.48076 0.44051 -1.08776 0.15909 0.01994 -0.49753 0.66122 -0.48275 1.38998 -0.00107 1.02607 0.21215 -0.56733 -0.55003 -0.69874 -0.09475 0.35820 -0.26261 -0.40756 0.02302 -0.08526 -0.13512 -0.46645 -0.46298 0.12803 -0.14853 -0.39760 -0.09342 0.24142 0.57170 0.21749 -0.04148 0.04215 -0.17909 -0.04046 0.28584 -0.14754 -0.23816 0.01425 0.16370 -0.24403 0.07241 0.00726 0.00069 -0.04609 -0.02214 -0.01894 0.01358 -0.01827 -0.00474 0.02035 0.00778 0.01247 0.01433 -0.00189 -0.00450 -0.01824 0.01904 0.01476 0.00402 -0.01674 -0.00518 -0.01356 -0.00811 -0.03480 0.02206 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 -3.2891 1.7939 -2.3430 4.4188 -164.4832 -142.3734 -143.9815 10.7244 -0.2379 -5.0660 -14.2038 7.9060 6.2979 10.7244 -0.2379 -5.0660 -102.0430 28.4058 12.8585 -13.6777 4.6315 -27.0491 16.3713 -10.2538 3.4747 19.9584 -7063.8250 -1884.3082 -1211.6943 228.7049 11.8443 -34.4924 -6.5759 23.8649 7.6096 -1547.8148 -1282.3207 -556.8760 -45.7126 24.8715 11.1095 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.2115999999998 AuxInfo=1/0/N:24,23,21,22,19,16,17,14,10,20,15,13,6,8,18,12,9,11,5,7,4,3,2,1/E:(3,4)/CRV:1.3,2.3,10.3,11.3/rA:54OOOOCCCCCCCCCCC3CCCCC3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1;s7;s2s5;s5;s7;s3s7s10;s9;s5;s6s8;s6;s8;s4s11s17;s13s16;s13s14;s11;s11;s15;s20;s6;s8;s9;s10;s10;s12;s13;s14;s14;s16;s16;s17;s17;s18;s19;s19;s21;s21;s21;s22;s22;s22;s1;s2;s23;s23;s3;s24;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4528893 0.1735422 0.1588163 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= 287 288 288 290 290 MxSgAt= 54 MxSgA2= 54. 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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= 20910 NPrTT= 104790 LenC2= 18963 LenP2D= 60137. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 7.32D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 286 286 287 288 288 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1079.00467606909 -1079.15802424902 -0.153348179922 -1079.51749160574 -0.359467356726 -1079.52863667963 -0.011145073886 -1079.53531664571 -0.006679966086 -1079.53602092341 -0.000704277694 -1079.53609174505 -0.000070821642 -1079.53609955226 -0.000007807209 -1079.53608415486 0.000015397401 -1079.53609428352 -0.000010128666 -1079.53609140502 0.000002878508 -1079.53609494475 -0.000003539737 -1079.53609501630 -0.000000071544 -1079.53609501771 -0.000000001413 -1079.53609501803 -0.000000000323 -1079.53609501807 -0.000000000041 -1079.53609501803 0.000000000045 -1079.53609502 17 1.075441680548e+03 -7.343309265387e+03 2.775724144322e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292258 IEndB= 292258 NGot= 939524096 MDV= 939338779 LenX= 939338779 LenY= 939248338 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.29404301e+00 7.05758188e-01 -9.21823517e-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 8 8 8 8 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 -0.000687075 -0.021834190 0.013747091 -0.004244040 0.018243156 0.026667278 0.029052443 0.009029425 0.014197187 0.036108937 -0.010273072 0.004159145 0.010692897 -0.001254038 0.002543434 -0.003187277 -0.000391161 0.002968896 -0.004210799 0.013099074 -0.015084604 -0.003894407 -0.009770586 -0.001407151 0.002383414 -0.014496820 -0.002592442 -0.002597030 -0.010596365 -0.002733080 0.007541375 0.011753864 -0.006961438 -0.014432031 -0.013741500 -0.007307119 0.000732968 -0.003612955 -0.001304239 0.003208000 -0.008071563 0.005148867 0.002266295 0.007236909 0.000101948 -0.002533527 0.003712325 -0.004549847 -0.008482994 0.000647374 -0.013389403 -0.010943560 -0.003739826 -0.002594705 -0.002498272 -0.006677565 0.001910103 -0.005766404 0.001349518 -0.001978891 -0.003218271 -0.000987800 0.001812884 -0.000441454 0.003045851 0.001920515 0.001597737 -0.003309528 0.000672947 -0.005615412 0.000480863 -0.008472441 -0.002062600 0.001504955 0.005362518 -0.007116626 0.010848403 -0.001466734 0.000223176 0.001929632 0.005881100 0.005148301 -0.005229556 0.003683343 -0.006985358 0.006268532 -0.002185327 -0.003928837 -0.005201913 -0.012165774 -0.005618410 -0.000069661 0.002386647 0.006532548 -0.000539641 -0.005278127 0.005737165 0.006907092 -0.001204753 0.004163986 -0.003763645 0.002394044 0.001829658 0.001017492 -0.006906642 0.002638703 -0.003154461 0.004107531 -0.002319846 -0.002482658 -0.005736826 0.006821946 0.001481204 -0.001463450 -0.004492101 -0.001649696 -0.004203182 -0.003021350 -0.001691257 0.007378281 -0.005655377 -0.004112294 -0.004504197 -0.001578338 0.006014538 0.001682528 0.005740176 -0.000709108 -0.002080838 0.005111351 -0.002964324 -0.003583642 -0.004740958 0.004998634 0.000250181 0.002306094 -0.004001512 0.003920216 0.005163958 0.014809861 0.009116731 -0.003302124 0.007542007 -0.016644364 0.006628060 -0.004357033 -0.002240227 -0.004258865 -0.002872119 0.006182074 -0.006076345 0.013885534 0.004058226 -0.007637046 -0.000817032 -0.002477124 0.001760178 0.002020600 -0.008536318 -0.011842631 0.004546037 0.016799170 0.036108937 0.007807280 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1079.55953254355 -1079.55955097772 -0.000018434164 -1079.55955043461 0.000000543113 -1079.55955119800 -0.000000763398 -1079.55955121035 -0.000000012346 -1079.55955121513 -0.000000004785 -1079.55955121554 -0.000000000402 -1079.55955121561 -0.000000000075 -1079.55955122 8 1.074103636705e+03 -7.299116043829e+03 2.754507927168e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292258 IEndB= 292258 NGot= 939524096 MDV= 939338779 LenX= 939338779 LenY= 939248338 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.777446 -18.766277 -18.759924 -18.720951 -9.961201 -9.960779 -9.955126 -9.930256 -9.924973 -9.924500 -9.917296 -9.911692 -9.910652 -9.909130 -9.908642 -9.906691 -9.906455 -9.900666 -9.899769 -9.899111 -9.887574 -9.883581 -9.878577 -9.865685 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3.093903 3.017736 3.259889 3.304298 3.092046 3.365600 3.495069 4.926562 5.043786 5.045870 5.070378 57.415587 57.407714 57.408077 57.405605 57.411914 57.410522 57.410429 57.403209 57.401982 57.400914 57.395953 57.389910 57.392986 57.390713 57.383573 57.386711 57.395187 57.402958 57.394911 57.406062 105.845519 105.844852 105.845599 105.843137 1.074103636705D+03 PT10841.200S Fri Sep 8 05:09:51 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13223 0.85949 0.93153 0.94090 1.31419 1.14001 1.02443 0.50278 0.36156 0.27356 1.13225 0.85950 0.93954 0.90594 1.32733 1.02897 1.11902 0.52041 0.27163 0.32518 1.13224 0.85952 0.93600 0.91395 1.19087 0.99480 1.28905 0.42285 0.22552 0.48292 1.13223 0.85955 0.93667 0.90494 1.18177 1.29622 1.00459 0.41385 0.50463 0.20880 1.17437 0.81381 0.71583 0.56071 0.86966 0.85819 0.84520 -0.05459 -0.06519 -0.12462 1.17430 0.81387 0.71603 0.69971 0.87217 0.84715 0.91265 0.05791 0.07585 0.14435 1.17446 0.81369 0.73540 0.56337 0.88381 0.88710 0.74308 0.02027 0.01800 -0.08552 1.17424 0.81382 0.71749 0.65779 0.89453 0.86359 0.89818 0.07906 0.09917 0.19809 1.17441 0.81389 0.73674 0.59353 0.87961 0.73235 0.94916 0.05466 0.07351 0.25882 1.17423 0.81398 0.71707 0.70120 0.86740 0.91361 0.90641 0.08627 0.23432 0.20768 1.17437 0.81383 0.72370 0.50172 0.85284 0.87141 0.85457 -0.01409 -0.04797 -0.06639 1.17437 0.81386 0.73616 0.61264 0.86711 0.80159 0.90542 0.07979 0.10617 0.15113 1.17426 0.81396 0.72239 0.63518 0.91973 0.87762 0.86148 0.17765 0.09637 0.07364 1.17420 0.81400 0.71590 0.72244 0.88990 0.91668 0.89652 0.18768 0.30105 0.20443 1.17443 0.81379 0.75714 0.36290 0.87635 0.86401 0.82563 -0.25444 -0.04848 -0.07225 1.17426 0.81409 0.72316 0.63375 0.85394 0.90426 0.91411 0.08884 0.19616 0.20839 1.17424 0.81405 0.72280 0.63313 0.85686 0.91340 0.91584 0.07745 0.21076 0.27207 1.17441 0.81396 0.74193 0.55582 0.88659 0.86535 0.81132 0.16524 0.03343 0.10876 1.17426 0.81415 0.72409 0.62444 0.88496 0.86038 0.92876 0.11768 0.09919 0.23613 1.17444 0.81386 0.75694 0.31530 0.88059 0.76527 0.92510 -0.21455 0.10801 -0.14304 1.17421 0.81422 0.72304 0.72551 0.92507 0.91770 0.88318 0.25307 0.22936 0.17878 1.17420 0.81422 0.72267 0.70413 0.89302 0.91684 0.91862 0.18446 0.21648 0.23198 1.17433 0.81409 0.74368 0.68593 0.92785 0.88523 0.83964 0.30854 0.20909 0.25857 1.17432 0.81418 0.74054 0.66379 0.93060 0.80011 0.92924 0.29706 0.29846 0.19950 0.51815 0.28286 0.52599 0.23186 0.52359 0.19973 0.51415 0.23550 0.51494 0.26462 0.52994 0.23451 0.51777 0.21593 0.51927 0.23626 0.51728 0.24238 0.51826 0.24725 0.51915 0.25405 0.51586 0.21767 0.52045 0.25969 0.52516 0.22982 0.51792 0.26113 0.51870 0.26884 0.51948 0.25121 0.51608 0.25232 0.51387 0.25833 0.51428 0.26709 0.51281 0.24465 0.51427 0.26192 0.48594 0.14476 0.49787 0.15710 0.51996 0.25061 0.51979 0.25501 0.49523 0.15436 0.51852 0.23875 0.51922 0.24702 0.48596 0.15133 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 O O O O 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 -0.480662 -0.429759 -0.447728 -0.443256 0.406638 -0.313985 0.246337 -0.395952 -0.266679 -0.622181 0.336024 -0.248247 -0.352290 -0.822808 0.700905 -0.510954 -0.590611 -0.156814 -0.464056 0.618069 -0.824142 -0.776629 -0.846960 -0.847801 0.198996 0.242153 0.276673 0.250345 0.220432 0.235546 0.266297 0.244469 0.240340 0.234492 0.226800 0.266472 0.219864 0.245027 0.220949 0.212461 0.229314 0.231600 0.227795 0.218620 0.242544 0.223802 0.369301 0.345030 0.229428 0.225195 0.350405 0.242726 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0.14330 0.14874 0.15365 0.15699 0.16025 0.16521 0.16727 0.16937 0.17155 0.17313 0.18227 0.18665 0.18758 0.19408 0.20311 0.20856 0.20938 0.21234 0.21664 0.21731 0.22383 0.22432 0.22839 0.23400 0.23823 0.24212 0.24549 0.24868 0.25827 0.26279 0.27380 0.28248 0.28720 0.29611 0.30027 0.30274 0.31359 0.31598 0.32348 0.33253 0.34194 0.34537 0.34766 0.35299 0.36059 0.36364 0.36563 0.37372 0.37843 0.38652 0.39243 0.39726 0.40354 0.40675 0.41747 0.42215 0.42763 0.43045 0.43505 0.44075 0.44554 0.45811 0.46865 0.47528 0.48161 0.48736 0.49651 0.50325 0.51780 0.52171 0.52480 0.53032 0.54112 0.54844 0.55398 0.55714 0.56552 0.57489 0.58441 0.60955 0.61450 0.61830 0.62923 0.63655 0.64898 0.65227 0.67075 0.67989 0.69295 0.70539 0.72040 0.72577 0.73814 0.75757 0.77385 0.80292 0.81110 0.82860 0.83586 0.85013 0.86732 0.87458 0.88450 0.89603 0.89821 0.91025 0.92792 0.93567 0.94749 0.96065 0.96851 0.98300 0.98684 0.99454 1.00212 1.02206 1.02900 1.03505 1.04362 1.04711 1.05506 1.06182 1.07613 1.08823 1.10217 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0.000028281 0.000020300 0.000018543 -0.000000225 0.000024326 0.000000974 -0.000003280 0.000000870 0.000004623 0.000005918 0.000003131 -0.000004954 0.000001771 -0.000020213 -0.000008840 0.000019270 -0.000000865 0.000001769 0.000013871 0.000014028 0.000004808 0.000006902 0.000014086 -0.000007053 0.000031328 0.000001342 -0.000047215 0.000020110 0.000000656 -0.000003693 -0.000003880 0.000038272 -0.000003155 0.000009546 0.000028786 0.000007735 0.000002110 0.000000489 0.000022674 -0.000036111 -0.000012685 0.000007232 -0.000013315 -0.000005507 -0.000015740 -0.000010295 0.000006181 -0.000043046 -0.000004289 -0.000031280 304.2115999999998 AuxInfo=1/0/N:24,23,21,22,19,16,17,14,10,20,15,13,6,8,18,12,9,11,5,7,4,3,2,1/E:(3,4)/CRV:1.3,2.3,10.3,11.3/rA:54OOOOCCCCCCCCCCC3CCCCC3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1;s7;s2s5;s5;s7;s3s7s10;s9;s5;s6s8;s6;s8;s4s11s17;s13s16;s13s14;s11;s11;s15;s20;s6;s8;s9;s10;s10;s12;s13;s14;s14;s16;s16;s17;s17;s18;s19;s19;s21;s21;s21;s22;s22;s22;s1;s2;s23;s23;s3;s24;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000169166 EM64L-G09RevD.01 8-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C20H30O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 304.2115999999998 0 1 AuxInfo=1/0/N:24,23,21,22,19,16,17,14,10,20,15,13,6,8,18,12,9,11,5,7,4,3,2,1/E:(3,4)/CRV:1.3,2.3,10.3,11.3/rA:54OOOOCCCCCCCCCCC3CCCCC3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1;s7;s2s5;s5;s7;s3s7s10;s9;s5;s6s8;s6;s8;s4s11s17;s13s16;s13s14;s11;s11;s15;s20;s6;s8;s9;s10;s10;s12;s13;s14;s14;s16;s16;s17;s17;s18;s19;s19;s21;s21;s21;s22;s22;s22;s1;s2;s23;s23;s3;s24;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20928.inp" -scrdir="/scratch/" chk=000169166-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000169166 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 16 16 16 16 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 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 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 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 (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| 0.000134 0.000039 0.015525 0.004400 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.094063e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2390.9449436997 300 696 300 91 91 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 54 54 54 1.00e+00 60 F C20H30O4 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 0 304.2115999999998 AuxInfo=1/0/N:24,23,21,22,19,16,17,14,10,20,15,13,6,8,18,12,9,11,5,7,4,3,2,1/E:(3,4)/CRV:1.3,2.3,10.3,11.3/rA:54OOOOCCCCCCCCCCC3CCCCC3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1;s7;s2s5;s5;s7;s3s7s10;s9;s5;s6s8;s6;s8;s4s11s17;s13s16;s13s14;s11;s11;s15;s20;s6;s8;s9;s10;s10;s12;s13;s14;s14;s16;s16;s17;s17;s18;s19;s19;s21;s21;s21;s22;s22;s22;s1;s2;s23;s23;s3;s24;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4528894 0.1735422 0.1588163 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= 20910 NPrTT= 104790 LenC2= 18963 LenP2D= 60137. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 7.32D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 286 286 288 288 288 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1079.06487294599 -1079.20042978375 -0.135556837762 -1079.53582391838 -0.335394134637 -1079.54914631098 -0.013322392593 -1079.55795145080 -0.008805139821 -1079.55911345201 -0.001162001208 -1079.55918735205 -0.000073900045 -1079.55919662635 -0.000009274295 -1079.55953567713 -0.000339050781 -1079.55954408102 -0.000008403897 -1079.55954114683 0.000002934198 -1079.55954474504 -0.000003598210 -1079.55954482202 -0.000000076987 -1079.55954482302 -0.000000000994 -1079.55954482321 -0.000000000195 -1079.55954482326 -0.000000000044 -1079.55954482323 0.000000000022 -1079.55954482 17 1.074103635202e+03 -7.299115989948e+03 2.754507866223e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 292762 IEndB= 292762 NGot= 939524096 MDV= 939338275 LenX= 939338275 LenY= 939247834 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 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= 939523252 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 NMat= 165 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 1.90D-14 1.00D-09 XBig12= 2.29D+02 6.01D+00. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 1.90D-14 1.00D-09 XBig12= 2.37D+01 1.25D+00. 162 vectors produced by pass 2 Test12= 1.90D-14 1.00D-09 XBig12= 5.86D-02 1.75D-02. 162 vectors produced by pass 3 Test12= 1.90D-14 1.00D-09 XBig12= 1.67D-05 2.94D-04. 80 vectors produced by pass 4 Test12= 1.90D-14 1.00D-09 XBig12= 1.77D-09 2.88D-06. 4 vectors produced by pass 5 Test12= 1.90D-14 1.00D-09 XBig12= 2.00D-13 2.20D-08. 3 vectors produced by pass 6 Test12= 1.90D-14 1.00D-09 XBig12= 9.12D-16 1.73D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 735 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 216.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 246.477 2.883 205.130 -10.633 -12.405 198.242 358.653 17.714 355.058 -28.683 -33.326 374.802 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12875.300S Fri Sep 8 06:03:45 2017 -18.77745 -18.76628 -18.75993 -18.72095 -9.96120 -9.96078 -9.95512 -9.93026 -9.92497 -9.92450 -9.91729 -9.91169 -9.91065 -9.90913 -9.90864 -9.90669 -9.90646 -9.90067 -9.89977 -9.89911 -9.88757 -9.88358 -9.87858 -9.86568 -0.95154 -0.93629 -0.92316 -0.89230 -0.80038 -0.76473 -0.73407 -0.71899 -0.70310 -0.67860 -0.67018 -0.65133 -0.62989 -0.61580 -0.60970 -0.59087 -0.56854 -0.56395 -0.53867 -0.52765 -0.50161 -0.49009 -0.48155 -0.46919 -0.46166 -0.45940 -0.44516 -0.43686 -0.42690 -0.41950 -0.41102 -0.40433 -0.39667 -0.38933 -0.38651 -0.37782 -0.37564 -0.37043 -0.36514 -0.36020 -0.35025 -0.34584 -0.34336 -0.33862 -0.33283 -0.32540 -0.32350 -0.31917 -0.31758 -0.31217 -0.30550 -0.29687 -0.29272 -0.29106 -0.28557 -0.28428 -0.28017 -0.27451 -0.27289 -0.26337 -0.24635 -0.24090 -0.23191 -0.22127 -0.21368 -0.20663 -0.18706 -0.04199 -0.02227 0.02050 0.04049 0.05155 0.06726 0.07285 0.07568 0.08610 0.08956 0.09321 0.09707 0.09989 0.10692 0.11023 0.11636 0.11729 0.11916 0.12570 0.12943 0.12993 0.13268 0.13528 0.14204 0.14330 0.14874 0.15365 0.15699 0.16025 0.16521 0.16727 0.16937 0.17155 0.17313 0.18227 0.18664 0.18758 0.19408 0.20311 0.20856 0.20938 0.21234 0.21664 0.21731 0.22383 0.22432 0.22838 0.23400 0.23823 0.24212 0.24549 0.24868 0.25826 0.26279 0.27380 0.28248 0.28720 0.29611 0.30027 0.30274 0.31359 0.31598 0.32348 0.33253 0.34194 0.34537 0.34766 0.35298 0.36058 0.36363 0.36563 0.37372 0.37843 0.38652 0.39243 0.39726 0.40354 0.40675 0.41747 0.42215 0.42763 0.43045 0.43505 0.44075 0.44553 0.45811 0.46865 0.47528 0.48161 0.48736 0.49651 0.50325 0.51781 0.52171 0.52480 0.53032 0.54112 0.54844 0.55397 0.55714 0.56552 0.57488 0.58440 0.60955 0.61449 0.61830 0.62923 0.63655 0.64899 0.65228 0.67075 0.67988 0.69295 0.70538 0.72040 0.72576 0.73814 0.75757 0.77385 0.80292 0.81110 0.82860 0.83586 0.85013 0.86732 0.87458 0.88450 0.89604 0.89821 0.91025 0.92792 0.93567 0.94749 0.96065 0.96851 0.98300 0.98684 0.99454 1.00212 1.02206 1.02900 1.03505 1.04362 1.04711 1.05506 1.06181 1.07612 1.08823 1.10217 1.10925 1.12839 1.13479 1.14165 1.15377 1.15884 1.16696 1.17203 1.18780 1.19330 1.20239 1.20676 1.22122 1.23075 1.23905 1.24566 1.25649 1.27067 1.27389 1.28305 1.30093 1.31338 1.33568 1.37559 1.37932 1.44159 1.47549 1.49924 1.50965 1.52021 1.56576 1.61670 1.77203 1.79059 1.83260 1.85311 22.39781 22.45786 22.52636 22.55515 22.58771 22.60382 22.62139 22.63012 22.66455 22.67197 22.67663 22.68396 22.68739 22.69892 22.70853 22.71141 22.73056 22.74423 22.76999 22.77972 41.53022 41.55060 41.58502 41.59541 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 O O O O 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 -0.500151 -0.451180 -0.482191 -0.458806 0.414935 -0.337600 0.248473 -0.353637 -0.253871 -0.626665 0.287752 -0.192354 -0.372487 -0.758158 0.683726 -0.485938 -0.548445 -0.145871 -0.446581 0.581910 -0.800868 -0.751148 -0.824734 -0.823838 0.198496 0.227506 0.264549 0.242673 0.231206 0.221778 0.255455 0.229187 0.243377 0.230404 0.220561 0.253484 0.221238 0.230536 0.217281 0.211383 0.229010 0.223838 0.225133 0.208371 0.243298 0.223059 0.371315 0.345886 0.230002 0.219747 0.352559 0.236916 0.231528 0.357951 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O C C C C C C C C C C C C C C C C C C C C -0.128837 -0.105294 -0.129632 -0.100855 0.414935 -0.139104 0.248473 -0.126132 0.010678 -0.152786 0.287752 0.029423 -0.117032 -0.285594 0.683726 -0.034973 -0.073722 0.084665 -0.017917 0.581910 -0.122888 -0.076420 -0.374985 -0.355394 0.00000 -1.83180827e+00 -6.62183332e-01 7.24899238e-01 2.46476526e+02 2.88326159e+00 2.05129960e+02 -1.06325268e+01 -1.24053812e+01 1.98242359e+02 -0.0007 -0.0006 -0.0005 5.3763 7.7148 11.6394 33.8451 58.0515 86.0864 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.7541 58.0393 86.0797 95.1275 115.6432 122.5644 136.6821 155.4062 171.0826 187.5209 200.1308 220.9998 241.0575 244.7731 264.1781 276.8304 278.4006 286.2292 302.7474 313.0381 326.2657 333.6324 340.9915 346.4352 350.1148 356.0001 382.0846 385.8935 410.3914 421.8605 433.9023 438.2451 469.3825 493.5108 523.3235 536.2776 544.8644 572.2845 592.9910 611.4000 616.5091 656.9961 668.6812 678.0358 689.6734 701.2883 726.9342 738.8654 780.6035 803.1371 821.5861 832.1442 848.9122 854.8427 880.2502 896.2833 906.6331 914.1513 928.0279 936.8269 939.3852 942.7138 945.4486 951.2005 965.1335 972.7132 983.6273 987.7698 1006.4653 1013.8668 1018.6688 1035.3369 1040.1495 1048.0542 1055.9774 1066.9235 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