Gaussian 09 GINC-KIMIK2066 CBGUSER 000020103 EM64L-G09RevD.01 27-Apr-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:24,16,17,15,11,14,21,12,9,19,20,23,18,22,7,5,8,10,6,13,4,3,1,2/CRV:7.3,10.3,11.3,12.3,13.3,14.3,21.1,22.1/rA:50OOO1O1CCCCCCCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s6;s1s6;s5;s8s9;s2s8;s10s11;s7;s6;s15;s13s17;s13;s18;s19;s3s20s21;s2s4;s23;s5;s7;s8;s9;s9;s10;s11;s11;s12;s12;s14;s14;s15;s15;s16;s16;s16;s17;s17;s19;s1;s20;s21;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27529.inp" -scrdir="/scratch/" chk=000020103.chk nprocshared=4 mem=3GB #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 000020103 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 17 17 18 19 19 20 20 21 21 23 24 24 24 10 45 13 23 22 23 6 7 11 25 9 10 16 8 15 26 12 13 27 12 28 29 14 30 14 31 32 33 34 18 19 35 36 17 37 38 39 40 41 18 42 43 20 21 44 22 46 22 47 24 48 49 50 1.4146 0.9722 1.4345 1.3621 1.2264 1.2235 1.5411 1.5301 1.5261 1.1031 1.5334 1.5415 1.55 1.5676 1.5371 1.0967 1.5544 1.5637 1.1019 1.5395 1.0977 1.0966 1.5407 1.0975 1.5395 1.0947 1.0957 1.0958 1.0959 1.5224 1.5105 1.0958 1.0958 1.5271 1.0962 1.0978 1.0946 1.0962 1.0931 1.5071 1.0966 1.0966 1.3419 1.3367 1.0873 1.4785 1.0847 1.4759 1.0836 1.4986 1.0928 1.0929 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 13 6 6 6 7 7 11 5 5 5 9 9 10 5 5 5 8 8 15 7 7 7 12 12 13 6 6 6 12 12 28 1 1 1 6 6 14 5 5 5 14 14 31 8 8 8 9 9 33 2 2 2 8 8 18 10 10 10 11 11 35 7 7 7 17 17 37 6 6 6 39 39 40 15 15 15 18 18 42 13 13 17 13 13 21 18 18 22 19 19 22 3 3 20 2 2 4 23 23 23 48 48 49 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 45 23 7 11 25 11 25 25 9 10 16 10 16 16 8 15 26 15 26 26 12 13 27 13 27 27 12 28 29 28 29 29 6 14 30 14 30 30 14 31 32 31 32 32 9 33 34 33 34 34 8 18 19 18 19 19 11 35 36 35 36 36 17 37 38 37 38 38 39 40 41 40 41 41 18 42 43 42 43 43 17 20 20 21 44 44 22 46 46 22 47 47 20 21 21 4 24 24 48 49 50 49 50 50 107.4811 115.3141 112.5231 103.4933 108.4379 119.2707 106.6589 105.9346 108.0512 99.2983 114.7515 114.8296 109.4267 110.3084 108.6989 111.7986 109.3589 110.7461 109.1484 107.0447 111.0831 110.7792 107.3138 113.5969 106.1961 107.5053 111.6829 109.9813 110.7141 108.431 109.5746 106.2868 113.0239 111.7868 107.9177 104.0295 110.9923 109.0435 103.996 112.0231 111.5294 111.2979 110.4008 107.6272 113.6534 109.9085 109.822 109.7041 107.2228 106.2354 109.2824 106.8428 107.387 108.5699 112.2836 112.2957 106.2453 112.0873 110.0373 110.842 110.8154 106.8687 111.4421 110.1672 109.9192 108.7217 109.6117 106.8628 112.4694 110.6124 112.7796 107.0335 106.856 106.7365 110.5001 109.908 108.9372 109.5744 111.4362 106.3974 115.7881 123.4117 120.7594 124.7682 117.8041 117.4121 121.1909 121.8589 116.9477 120.4393 121.409 118.1455 121.0645 121.0799 117.8548 126.5354 109.3997 124.0649 109.8309 109.7933 109.3523 110.6649 108.5883 108.5779 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 45 45 45 23 23 23 13 13 7 7 7 11 11 11 25 25 25 6 6 6 11 11 11 25 25 25 6 6 6 7 7 7 25 25 25 5 5 5 10 10 10 16 16 16 5 5 5 9 9 9 16 16 16 5 5 5 9 9 9 10 10 10 5 5 5 15 15 15 26 26 26 5 5 5 8 8 8 26 26 26 7 7 7 13 13 13 27 27 27 7 7 7 12 12 12 27 27 27 6 6 6 28 28 28 29 29 29 1 1 1 6 6 6 30 30 30 5 5 5 31 31 31 32 32 32 2 2 8 8 19 19 2 2 8 8 18 18 7 7 7 37 37 37 38 38 38 15 15 42 42 43 43 13 13 17 17 13 13 44 44 18 18 46 46 19 19 47 47 2 2 2 4 4 4 1 1 1 2 2 2 2 2 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 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 10 10 10 13 13 13 23 23 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 19 19 19 19 19 19 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 24 24 6 14 30 8 18 19 4 24 9 10 16 9 10 16 9 10 16 8 15 26 8 15 26 8 15 26 14 31 32 14 31 32 14 31 32 12 28 29 12 28 29 12 28 29 1 14 30 1 14 30 1 14 30 39 40 41 39 40 41 39 40 41 12 13 27 12 13 27 12 13 27 17 37 38 17 37 38 17 37 38 9 33 34 9 33 34 9 33 34 2 18 19 2 18 19 2 18 19 8 33 34 8 33 34 8 33 34 11 35 36 11 35 36 11 35 36 10 35 36 10 35 36 10 35 36 17 20 17 20 17 20 21 44 21 44 21 44 18 42 43 18 42 43 18 42 43 13 20 13 20 13 20 22 46 22 46 22 47 22 47 3 21 3 21 3 20 3 20 48 49 50 48 49 50 -60.4863 -177.4564 62.6406 -177.9588 -60.6735 60.0012 -0.0041 179.9818 -62.39 177.5505 59.9853 167.5312 47.4717 -70.0935 55.3455 -64.714 177.7208 60.7851 -176.6583 -58.2905 -177.7481 -55.1916 63.1762 -57.997 64.5595 -177.0727 -34.8358 -155.1416 84.1457 -160.7154 78.9788 -41.7339 79.1658 -41.14 -161.8527 56.2884 -64.1491 178.6876 166.0461 45.6086 -71.5547 -69.2947 170.2678 53.1045 -163.1647 -41.7073 75.4288 81.8915 -156.6511 -39.515 -42.3028 79.1547 -163.7092 60.8583 -179.5222 -60.0735 -177.5131 -57.8936 61.5551 -50.2624 69.3571 -171.1942 -52.9605 179.7996 62.717 -176.1511 56.609 -60.4736 66.247 -60.9929 -178.0755 -177.7262 61.5029 -55.9994 -56.3457 -177.1167 65.3811 62.5361 -58.2349 -175.7371 50.4292 -72.9452 170.5273 176.1136 52.7392 -63.7883 -65.9376 170.688 54.1605 62.2216 -53.969 -178.7331 -63.6242 -179.8149 55.4211 179.1866 62.9959 -61.7681 -52.6629 70.8231 -174.2203 68.6774 -167.8367 -52.8801 -175.7126 -52.2267 62.73 143.5847 22.3743 -96.3985 21.3067 -99.9037 141.3235 -97.1755 141.6141 22.8413 8.2124 130.2185 -111.2977 129.0062 -108.9877 9.4961 -111.5377 10.4684 128.9522 -62.874 119.4392 54.8802 -122.8067 179.637 1.9502 -119.1299 59.3973 120.719 -60.7539 -1.9652 176.562 54.2399 -66.8123 176.9768 175.8538 54.8016 -61.4093 -67.665 171.2828 55.0719 -55.2453 122.5077 66.005 -116.2419 -176.5118 1.2412 -0.5504 178.8619 -178.1265 1.2857 0.5483 179.6278 -177.9841 1.0954 179.2735 -1.0447 -0.1665 179.5153 -179.2663 1.0521 1.6247 -178.057 60.9582 -60.9454 -179.976 -119.0555 119.0409 0.0104 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 300 300 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 50 50 50 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= 19306 NPrTT= 97602 LenC2= 17184 LenP2D= 54535. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 4.77D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 300 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00119 0.00260 0.00439 0.00483 0.00518 0.00572 0.00607 0.00647 0.00876 0.01222 0.01257 0.01378 0.01427 0.01572 0.01735 0.01773 0.02072 0.02165 0.02177 0.02197 0.02399 0.02765 0.03149 0.03464 0.03552 0.03843 0.04009 0.04233 0.04351 0.04435 0.04466 0.04554 0.04589 0.04820 0.04875 0.04935 0.04982 0.05126 0.05203 0.05234 0.05260 0.05520 0.05524 0.05553 0.05608 0.05749 0.06135 0.06200 0.06929 0.06999 0.07151 0.07219 0.07366 0.07440 0.07687 0.08024 0.08142 0.08221 0.08369 0.08380 0.08870 0.09410 0.09979 0.10924 0.11175 0.11707 0.12151 0.13549 0.13872 0.14991 0.15851 0.15907 0.15990 0.15997 0.15999 0.16004 0.16022 0.16070 0.16156 0.16385 0.16498 0.17138 0.18170 0.18861 0.19618 0.21324 0.21887 0.22639 0.23531 0.24736 0.24932 0.25024 0.25369 0.26080 0.26825 0.27007 0.27234 0.27300 0.27526 0.28073 0.28360 0.28646 0.28764 0.29150 0.29254 0.29389 0.30563 0.31339 0.32666 0.33322 0.33470 0.33587 0.33906 0.33926 0.33984 0.34033 0.34054 0.34066 0.34079 0.34100 0.34134 0.34147 0.34154 0.34175 0.34178 0.34245 0.34271 0.34305 0.34370 0.34461 0.34489 0.34508 0.34750 0.35242 0.35480 0.35599 0.43246 0.43518 0.52810 0.53483 0.54169 0.58446 0.88282 0.94055 RFO step: Lambda=-6.34185761D-08. 1 2 0.00052041 0.00000030 0.00000019 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 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 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 2.77531 1.87216 2.87850 2.65576 2.41092 2.35689 2.94911 2.91324 2.93636 2.10937 2.92265 2.95397 2.92826 2.95936 2.92033 2.09386 2.93769 2.98842 2.10157 2.93567 2.10026 2.09677 2.93723 2.10640 2.96167 2.08635 2.09119 2.08902 2.09000 2.88312 2.85361 2.08680 2.08492 2.94150 2.09023 2.09664 2.08570 2.08729 2.08522 2.85403 2.09442 2.08648 2.58280 2.57069 2.07247 2.79284 2.07222 2.80770 2.07069 2.86354 2.08599 2.08609 2.07751 1.90342 2.07350 1.97247 1.81675 1.85292 2.08496 1.86004 1.86233 1.88547 1.72652 1.98175 2.01489 1.93338 1.91486 1.88364 1.95846 1.90695 1.94015 1.88890 1.88449 1.96960 1.92708 1.87169 1.96690 1.88530 1.83517 1.94800 1.90290 1.94092 1.90400 1.89844 1.86755 2.02846 1.89166 1.91055 1.82516 1.87967 1.92612 1.81428 1.95408 1.93291 1.95716 1.93861 1.86828 1.96866 1.90393 1.90988 1.92118 1.89108 1.86627 1.79012 1.94420 1.89088 1.88032 1.95879 1.98983 1.84930 1.88798 1.94175 1.95265 1.96204 1.86991 1.94978 1.91725 1.91264 1.90875 1.90259 1.87108 1.95311 1.91617 1.95630 1.86401 1.88279 1.88796 1.91080 1.89537 1.93128 1.92279 1.92584 1.87734 2.01262 2.10898 2.15124 2.14525 2.02557 2.11223 2.14768 2.10896 2.02646 2.12067 2.12910 2.03299 2.13031 2.11986 2.03286 2.16290 1.91262 2.20766 1.92309 1.92652 1.91153 1.87239 1.91440 1.91559 -1.23409 3.00113 0.89943 -3.06212 -1.05511 1.14705 0.03617 -3.10831 -1.07872 3.10027 1.07290 2.91611 0.81192 -1.21545 0.95411 -1.15008 3.10573 1.03967 -3.09999 -1.01051 -3.09783 -0.95431 1.13517 -0.98894 1.15458 -3.03912 -0.57414 -2.69040 1.50908 -2.79437 1.37255 -0.71115 1.38106 -0.73520 -2.81890 0.97972 -1.12483 3.10324 2.89264 0.78809 -1.26702 -1.20099 2.97764 0.92253 -2.82649 -0.74210 1.30701 1.45064 -2.74816 -0.69905 -0.74841 1.33598 -2.89810 0.94991 3.01651 -1.16799 3.07506 -1.14152 0.95716 -0.96341 1.10320 -3.08131 -0.92585 3.13858 1.14816 -3.08052 0.98391 -1.00651 1.13595 -1.08281 -3.07323 -3.07193 1.08985 -0.96146 -0.96066 -3.08206 1.14981 1.10872 -1.01268 -3.06400 0.89300 -1.24757 2.99941 3.09051 0.94994 -1.08626 -1.17308 2.96954 0.93334 1.07741 -0.97552 3.10309 -1.14285 3.08741 0.88284 3.09089 1.03796 -1.16661 -0.91970 1.21118 -3.03683 1.18420 -2.96810 -0.93292 -3.06761 -0.93673 1.09845 2.58180 0.48533 -1.56397 0.40754 -1.68893 2.54495 -1.60941 2.57731 0.52800 0.10017 2.15392 -2.02428 2.21437 -2.01507 0.08992 -1.97917 0.07458 2.17957 -0.92982 2.36095 1.02066 -1.97176 -3.07634 0.21442 -2.37531 0.78419 1.94393 -1.17975 -0.20001 2.95948 0.93686 -1.16317 3.06321 3.06316 0.96313 -1.09367 -1.17944 3.00372 0.94691 -1.00174 1.98665 1.08148 -2.21331 -3.13135 -0.14296 -0.10288 3.05315 -3.08311 0.07291 0.06913 -3.10498 -3.09124 0.01785 3.12003 -0.04063 -0.03536 3.08716 -3.10137 0.05917 0.07103 -3.05162 1.04857 -1.01628 -3.12727 -2.09600 2.12233 0.01134 0.00002 -0.00002 -0.00002 0.00003 0.00002 -0.00004 0.00000 -0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00006 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 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0.00006 -0.00001 0.00002 -0.00005 -0.00005 0.00001 0.00005 0.00000 -0.00001 0.00003 0.00002 0.00001 -0.00011 -0.00023 0.00001 0.00003 0.00000 -0.00002 0.00004 -0.00005 -0.00008 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00018 0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00002 0.00002 -0.00002 -0.00001 0.00001 -0.00005 -0.00001 -0.00009 -0.00002 -0.00007 0.00003 -0.00001 -0.00003 0.00003 -0.00018 0.00003 -0.00006 -0.00002 -0.00002 0.00008 -0.00002 0.00005 -0.00008 -0.00005 -0.00001 0.00012 -0.00006 -0.00003 -0.00004 0.00003 -0.00003 0.00000 0.00007 0.00000 -0.00010 0.00010 -0.00014 0.00010 0.00006 0.00014 -0.00002 0.00005 -0.00009 -0.00004 -0.00004 -0.00001 -0.00005 -0.00001 -0.00008 0.00006 0.00009 -0.00007 0.00001 -0.00002 0.00005 0.00003 0.00000 -0.00002 -0.00001 0.00005 -0.00002 0.00004 -0.00004 -0.00005 -0.00015 0.00014 0.00006 -0.00003 0.00002 0.00004 -0.00009 -0.00005 0.00007 0.00002 0.00001 0.00012 -0.00002 -0.00007 0.00000 0.00002 -0.00005 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0.00012 -0.00020 -0.00015 -0.00012 -0.00014 -0.00010 -0.00007 -0.00048 -0.00031 -0.00036 -0.00029 -0.00012 -0.00017 -0.00037 -0.00020 -0.00025 0.00020 0.00016 0.00012 0.00020 0.00015 0.00012 0.00008 0.00003 0.00000 -0.00014 -0.00019 -0.00013 -0.00005 -0.00011 -0.00004 -0.00012 -0.00018 -0.00011 0.00023 0.00018 0.00026 0.00023 0.00018 0.00026 0.00028 0.00023 0.00031 0.00009 -0.00040 -0.00001 -0.00050 0.00001 -0.00048 0.00042 0.00059 0.00041 0.00059 0.00034 0.00051 -0.00040 -0.00031 -0.00029 -0.00034 -0.00026 -0.00023 -0.00040 -0.00031 -0.00029 0.00039 0.00089 0.00047 0.00097 0.00026 0.00076 0.00015 0.00025 -0.00037 -0.00027 0.00014 0.00009 -0.00004 -0.00009 0.00061 0.00033 0.00052 0.00024 -0.00076 -0.00048 -0.00071 -0.00043 0.00146 0.00156 0.00139 0.00197 0.00207 0.00190 2.77534 1.87213 2.87836 2.65581 2.41098 2.35688 2.94913 2.91319 2.93632 2.10937 2.92270 2.95398 2.92825 2.95939 2.92034 2.09387 2.93759 2.98819 2.10158 2.93570 2.10026 2.09675 2.93727 2.10635 2.96159 2.08634 2.09119 2.08900 2.09001 2.88314 2.85361 2.08680 2.08491 2.94132 2.09023 2.09664 2.08568 2.08728 2.08520 2.85403 2.09445 2.08650 2.58278 2.57068 2.07248 2.79278 2.07221 2.80762 2.07067 2.86346 2.08601 2.08609 2.07749 1.90345 2.07332 1.97250 1.81668 1.85290 2.08495 1.86012 1.86231 1.88552 1.72644 1.98170 2.01488 1.93350 1.91480 1.88361 1.95842 1.90697 1.94013 1.88890 1.88455 1.96960 1.92699 1.87180 1.96676 1.88539 1.83523 1.94814 1.90287 1.94097 1.90391 1.89840 1.86751 2.02844 1.89161 1.91054 1.82508 1.87973 1.92622 1.81421 1.95409 1.93289 1.95720 1.93863 1.86828 1.96864 1.90392 1.90994 1.92117 1.89113 1.86623 1.79007 1.94405 1.89102 1.88039 1.95875 1.98985 1.84934 1.88789 1.94170 1.95272 1.96205 1.86992 1.94990 1.91724 1.91257 1.90875 1.90261 1.87102 1.95305 1.91617 1.95630 1.86401 1.88281 1.88801 1.91098 1.89544 1.93130 1.92259 1.92582 1.87728 2.01256 2.10901 2.15134 2.14527 2.02556 2.11222 2.14763 2.10897 2.02649 2.12063 2.12911 2.03302 2.13024 2.11981 2.03296 2.16289 1.91258 2.20771 1.92302 1.92654 1.91154 1.87234 1.91437 1.91571 -1.23557 2.99979 0.89802 -3.06287 -1.05588 1.14630 0.03648 -3.10751 -1.07850 3.10052 1.07329 2.91638 0.81222 -1.21502 0.95444 -1.14973 3.10622 1.03973 -3.10001 -1.01046 -3.09785 -0.95441 1.13515 -0.98892 1.15452 -3.03911 -0.57447 -2.69074 1.50874 -2.79467 1.37224 -0.71147 1.38068 -0.73560 -2.81930 0.97939 -1.12512 3.10300 2.89224 0.78774 -1.26734 -1.20138 2.97730 0.92223 -2.82648 -0.74222 1.30698 1.45063 -2.74829 -0.69909 -0.74852 1.33574 -2.89824 0.95043 3.01699 -1.16746 3.07571 -1.14091 0.95783 -0.96272 1.10384 -3.08061 -0.92606 3.13864 1.14814 -3.08065 0.98404 -1.00646 1.13576 -1.08274 -3.07324 -3.07165 1.09007 -0.96113 -0.96045 -3.08192 1.15007 1.10895 -1.01252 -3.06372 0.89305 -1.24747 2.99954 3.09031 0.94980 -1.08638 -1.17322 2.96944 0.93327 1.07693 -0.97583 3.10273 -1.14314 3.08728 0.88266 3.09052 1.03776 -1.16686 -0.91950 1.21134 -3.03670 1.18440 -2.96794 -0.93280 -3.06753 -0.93670 1.09845 2.58166 0.48514 -1.56410 0.40748 -1.68904 2.54491 -1.60953 2.57713 0.52789 0.10040 2.15410 -2.02402 2.21460 -2.01489 0.09018 -1.97889 0.07481 2.17988 -0.92972 2.36055 1.02065 -1.97226 -3.07633 0.21394 -2.37489 0.78478 1.94434 -1.17917 -0.19967 2.96000 0.93646 -1.16348 3.06292 3.06282 0.96288 -1.09391 -1.17984 3.00340 0.94662 -1.00134 1.98755 1.08195 -2.21234 -3.13109 -0.14220 -0.10272 3.05340 -3.08348 0.07264 0.06927 -3.10489 -3.09128 0.01775 3.12064 -0.04030 -0.03484 3.08740 -3.10212 0.05869 0.07032 -3.05205 1.05004 -1.01473 -3.12588 -2.09403 2.12440 0.01324 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000009 0.002784 0.000520 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.846075e-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 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 17 17 18 19 19 20 20 21 21 23 24 24 24 10 45 13 23 22 23 6 7 11 25 9 10 16 8 15 26 12 13 27 12 28 29 14 30 14 31 32 33 34 18 19 35 36 17 37 38 39 40 41 18 42 43 20 21 44 22 46 22 47 24 48 49 50 1.4686 0.9907 1.5232 1.4054 1.2758 1.2472 1.5606 1.5416 1.5539 1.1162 1.5466 1.5632 1.5496 1.566 1.5454 1.108 1.5546 1.5814 1.1121 1.5535 1.1114 1.1096 1.5543 1.1147 1.5672 1.104 1.1066 1.1055 1.106 1.5257 1.5101 1.1043 1.1033 1.5566 1.1061 1.1095 1.1037 1.1045 1.1034 1.5103 1.1083 1.1041 1.3668 1.3604 1.0967 1.4779 1.0966 1.4858 1.0958 1.5153 1.1039 1.1039 1.0994 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 10 13 6 6 6 7 7 11 5 5 5 9 9 10 5 5 5 8 8 15 7 7 7 12 12 13 6 6 6 12 12 28 1 1 1 6 6 14 5 5 5 14 14 31 8 8 8 9 9 33 2 2 2 8 8 18 10 10 10 11 11 35 7 7 7 17 17 37 6 6 6 39 39 40 15 15 15 18 18 42 13 13 17 13 13 21 18 18 22 19 19 22 3 3 20 2 2 4 23 23 23 48 48 49 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 45 23 7 11 25 11 25 25 9 10 16 10 16 16 8 15 26 15 26 26 12 13 27 13 27 27 12 28 29 28 29 29 6 14 30 14 30 30 14 31 32 31 32 32 9 33 34 33 34 34 8 18 19 18 19 19 11 35 36 35 36 36 17 37 38 37 38 38 39 40 41 40 41 41 18 42 43 42 43 43 17 20 20 21 44 44 22 46 46 22 47 47 20 21 21 4 24 24 48 49 50 49 50 50 109.0582 118.8031 113.014 104.0919 106.1645 119.4597 106.5727 106.7036 108.0295 98.9225 113.5456 115.4448 110.7742 109.7136 107.9245 112.2113 109.2599 111.1627 108.2262 107.9733 112.8498 110.4137 107.2401 112.6948 108.0196 105.1474 111.6124 109.0279 111.2068 109.0911 108.7724 107.0028 116.2219 108.384 109.4664 104.5739 107.6971 110.3588 103.9505 111.9604 110.7476 112.1369 111.0739 107.0445 112.7961 109.0872 109.4283 110.0758 108.3512 106.9293 102.5664 111.3943 108.3394 107.7346 112.2303 114.0091 105.9572 108.1733 111.254 111.8788 112.4164 107.1378 111.7143 109.8505 109.586 109.3636 109.0107 107.2049 111.9049 109.7887 112.0875 106.7997 107.8758 108.1724 109.4805 108.597 110.6542 110.1675 110.3426 107.5639 115.3148 120.8354 123.2571 122.9137 116.0564 121.0218 123.0527 120.8347 116.1078 121.5052 121.9886 116.4817 122.0576 121.4588 116.4744 123.9251 109.5849 126.4897 110.1849 110.3817 109.5225 107.2801 109.6872 109.7552 -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 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 45 45 45 23 23 23 13 13 7 7 7 11 11 11 25 25 25 6 6 6 11 11 11 25 25 25 6 6 6 7 7 7 25 25 25 5 5 5 10 10 10 16 16 16 5 5 5 9 9 9 16 16 16 5 5 5 9 9 9 10 10 10 5 5 5 15 15 15 26 26 26 5 5 5 8 8 8 26 26 26 7 7 7 13 13 13 27 27 27 7 7 7 12 12 12 27 27 27 6 6 6 28 28 28 29 29 29 1 1 1 6 6 6 30 30 30 5 5 5 31 31 31 32 32 32 2 2 8 8 19 19 2 2 8 8 18 18 7 7 7 37 37 37 38 38 38 15 15 42 42 43 43 13 13 17 17 13 13 44 44 18 18 46 46 19 19 47 47 2 2 2 4 4 1 1 1 2 2 2 2 2 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 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 10 10 10 13 13 13 23 23 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 19 19 19 19 19 19 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 24 6 14 30 8 18 19 4 24 9 10 16 9 10 16 9 10 16 8 15 26 8 15 26 8 15 26 14 31 32 14 31 32 14 31 32 12 28 29 12 28 29 12 28 29 1 14 30 1 14 30 1 14 30 39 40 41 39 40 41 39 40 41 12 13 27 12 13 27 12 13 27 17 37 38 17 37 38 17 37 38 9 33 34 9 33 34 9 33 34 2 18 19 2 18 19 2 18 19 8 33 34 8 33 34 8 33 34 11 35 36 11 35 36 11 35 36 10 35 36 10 35 36 10 35 36 17 20 17 20 17 20 21 44 21 44 21 44 18 42 43 18 42 43 18 42 43 13 20 13 20 13 20 22 46 22 46 22 47 22 47 3 21 3 21 3 20 3 20 48 49 50 48 49 -70.708 171.9519 51.5338 -175.4468 -60.4534 65.721 2.0724 -178.0931 -61.806 177.6324 61.4728 167.0809 46.5193 -69.6403 54.6667 -65.8948 177.9455 59.5688 -177.6165 -57.8981 -177.4926 -54.678 65.0405 -56.6619 66.1527 -174.1288 -32.8958 -154.1485 86.4642 -160.1058 78.6415 -40.7458 79.1291 -42.1236 -161.5109 56.1337 -64.4482 177.8026 165.7363 45.1545 -72.5948 -68.8117 170.6065 52.8573 -161.9458 -42.5192 74.886 83.1153 -157.4581 -40.0529 -42.8807 76.546 -166.0488 54.4257 172.8332 -66.9211 176.188 -65.4044 54.8413 -55.1991 63.2084 -176.5459 -53.0472 179.8275 65.7846 -176.5008 56.3739 -57.669 65.085 -62.0403 -176.0832 -176.0088 62.4439 -55.0879 -55.0418 -176.5891 65.8791 63.5249 -58.0225 -175.5543 51.165 -71.4804 171.8538 177.0732 54.4278 -62.238 -67.2125 170.1421 53.4763 61.7309 -55.8935 177.7939 -65.4802 176.8954 50.5828 177.095 59.4706 -66.842 -52.695 69.3956 -173.9973 67.8499 -170.0595 -53.4525 -175.7612 -53.6706 62.9365 147.9262 27.8076 -89.6091 23.3501 -96.7684 145.8148 -92.2125 147.669 30.2522 5.7394 123.4104 -115.9826 126.8741 -115.4549 5.1521 -113.3979 4.273 124.88 -53.2746 135.2722 58.4796 -112.9736 -176.2613 12.2855 -136.0952 44.9307 111.3791 -67.5949 -11.46 169.566 53.6782 -66.6447 175.5089 175.5064 55.1835 -62.6628 -67.5769 172.1003 54.2539 -57.3954 113.8268 61.9643 -126.8135 -179.4131 -8.1909 -5.8943 174.9325 -176.6492 4.1777 3.9607 -177.902 -177.1148 1.0225 178.7646 -2.3281 -2.0261 176.8813 -177.6953 3.3903 4.0697 -174.8447 60.0788 -58.2287 -179.1794 -120.092 121.6005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 304.2115999999998 AuxInfo=1/0/N:24,16,17,15,11,14,21,12,9,19,20,23,18,22,7,5,8,10,6,13,4,3,1,2/CRV:7.3,10.3,11.3,12.3,13.3,14.3,21.1,22.1/rA:50OOO1O1CCCCCCCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s6;s1s6;s5;s8s9;s2s8;s10s11;s7;s6;s15;s13s17;s13;s18;s19;s3s20s21;s2s4;s23;s5;s7;s8;s9;s9;s10;s11;s11;s12;s12;s14;s14;s15;s15;s16;s16;s16;s17;s17;s19;s1;s20;s21;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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3.820953 2.492299 0.000000 4.831184 2.968277 6.185161 5.069751 2.944287 2.564219 2.599959 1.554560 1.553492 3.976978 4.431749 0.000000 7.023962 1.523239 4.232594 2.851477 3.926158 4.471062 2.584737 1.581403 4.000895 5.905729 5.248799 2.610459 0.000000 2.452065 6.494402 9.709197 8.690130 2.458647 2.466202 3.897479 4.921957 3.866789 1.554313 1.567247 4.938696 6.356401 0.000000 6.285408 3.518148 5.814855 4.928349 2.562413 3.962576 1.545371 2.566708 4.455913 4.924322 3.160894 3.961100 3.011027 4.640498 0.000000 2.919960 4.460890 8.902095 6.781540 2.601679 1.549568 3.138059 3.712667 2.548175 2.545351 3.056589 3.129345 4.859629 3.083050 4.544007 0.000000 7.616986 2.999480 4.942535 3.704699 3.944357 5.154266 2.567305 3.003643 5.388960 6.311776 4.647423 4.476707 2.564997 6.129487 1.556574 5.528420 0.000000 7.863704 2.518623 3.656666 2.983586 4.342597 5.308361 2.931600 2.509662 5.097868 6.592789 5.428257 3.915573 1.525681 6.751560 2.504370 5.800747 1.510290 0.000000 7.794507 2.459277 3.639473 3.049502 5.079305 5.366395 3.936021 2.566719 4.489837 6.779836 6.523807 3.006849 1.510065 7.471214 4.428640 5.808947 3.909781 2.546136 0.000000 8.920212 3.673244 2.411109 3.480310 5.412730 6.406882 4.137867 3.515525 6.029372 7.609649 6.513483 4.849255 2.516627 7.809665 3.540781 7.048881 2.532392 1.366759 2.861099 0.000000 8.872900 3.635783 2.411167 3.530085 6.028316 6.467879 4.906141 3.574120 5.546649 7.785209 7.454112 4.174001 2.522554 8.446272 5.085493 7.063551 4.399585 2.892024 1.360352 2.519825 0.000000 9.440998 4.196396 1.275806 3.792955 6.219713 6.980896 5.044287 4.008350 6.283170 8.207103 7.498423 5.021754 2.958609 8.646138 4.766206 7.677832 3.906323 2.501125 2.484051 1.477905 1.485773 0.000000 8.382959 1.405367 5.569162 1.247214 5.599284 5.947426 4.160244 3.763343 5.713200 7.481822 6.623024 4.301689 2.521528 7.782834 4.487301 5.671012 3.550397 3.067510 3.045932 3.970365 3.949025 4.421737 0.000000 8.565593 2.387243 7.070581 2.469722 6.203659 6.343287 4.904498 4.768217 6.280157 7.855194 7.041593 5.021647 3.825785 8.102974 5.384797 5.691620 4.616870 4.450758 4.374754 5.447053 5.377462 5.934143 1.515318 0.000000 4.031332 4.825645 6.978729 6.814655 1.116229 2.156705 2.145745 2.664095 2.647872 2.578753 2.158119 3.179165 4.136950 2.813719 2.815652 3.523258 4.209810 4.432975 5.123447 5.280302 5.884663 5.985181 6.170873 6.963844 0.000000 5.206927 2.493322 6.799325 4.589800 2.175132 2.810145 1.108023 2.183020 3.400394 4.145468 2.977607 2.867237 2.813131 4.159832 2.161627 2.762507 2.812537 3.307092 4.197964 4.642684 5.314910 5.566608 3.664834 4.114384 3.068872 0.000000 5.790329 3.377222 4.752942 4.992640 2.760232 3.423680 2.172910 1.112105 2.872049 4.526737 4.215594 2.173256 2.157942 5.096009 2.754560 4.460673 3.290372 2.671994 2.809939 3.317222 3.453213 3.696894 4.616799 5.761005 2.437992 3.081165 0.000000 3.653681 5.013548 7.182630 7.088919 2.771749 2.178999 3.447050 2.892908 1.111411 2.768383 4.062647 2.185861 4.355419 4.029405 4.652615 3.500178 5.657808 5.289623 4.720173 6.032619 5.565884 6.200324 6.392586 7.131697 2.432038 4.088752 2.732174 0.000000 3.283377 4.945094 8.156057 7.137871 3.499964 2.205586 4.033026 3.531987 1.109560 3.008509 4.644752 2.180336 4.784653 4.418323 5.510165 2.756300 6.378484 6.021546 5.073628 6.944612 6.164259 7.069589 6.244680 6.649745 3.690577 4.221277 3.872495 1.785376 0.000000 2.119060 6.510003 9.000529 8.719482 2.692174 2.178373 4.135354 4.462000 2.719305 1.114657 3.019148 4.119783 6.042575 2.205410 5.119138 3.484472 6.521411 6.669779 6.786338 7.530848 7.650896 8.026687 7.908115 8.455015 2.405715 4.705000 4.344710 2.393786 3.162910 0.000000 4.570424 5.940841 8.514218 7.803005 2.217317 3.411178 3.119938 4.438267 4.622567 3.305175 1.104047 5.146967 5.615366 2.231417 3.083425 4.146589 4.602720 5.509316 6.917888 6.459865 7.697727 7.534417 7.104517 7.644893 2.408425 3.601671 4.471125 4.670075 5.530845 3.561500 0.000000 4.183919 5.232457 8.928504 7.226365 2.203937 2.928886 2.842509 4.308474 4.358118 3.201411 1.106609 4.771825 5.368821 2.219929 3.275032 2.964703 4.583256 5.532268 6.738861 6.726726 7.748293 7.801705 6.326235 6.548227 3.074156 2.741870 4.765812 4.818300 5.103411 3.942633 1.777562 0.000000 5.058682 2.558435 6.700543 4.731720 3.441991 2.890987 2.930476 2.182344 2.194166 4.397711 4.769651 1.105460 2.797910 5.286418 4.340159 2.866954 4.687200 4.211424 3.225005 5.271302 4.540263 5.483457 3.787289 4.231670 3.957274 2.762907 3.081352 3.098895 2.476588 4.773606 5.597924 4.871635 0.000000 5.541083 3.442770 5.812179 5.217418 3.906961 3.504170 3.543189 2.187150 2.172187 4.770074 5.431264 1.105979 2.865792 5.864379 4.743587 4.130970 5.083142 4.222436 2.675989 4.905496 3.694642 4.746266 4.623860 5.458700 3.920094 3.887282 2.455641 2.454206 2.510798 4.730659 6.079815 5.844939 1.776868 0.000000 2.456631 6.909589 10.573223 9.126756 3.250295 3.002896 4.535853 5.633503 4.478483 2.169336 2.228359 5.532269 6.992387 1.104289 5.325911 3.081345 6.742620 7.446800 8.140732 8.590866 9.203435 9.461987 8.131236 8.252059 3.813344 4.547649 5.961809 4.823500 4.856285 3.045327 2.954959 2.377910 5.686828 6.505419 0.000000 2.970539 7.403818 10.160777 9.541997 3.200596 3.380977 4.668720 5.657059 4.621306 2.208263 2.234338 5.759194 7.117612 1.103291 5.195413 4.164335 6.738858 7.385445 8.206861 8.336385 9.079336 9.177253 8.702047 9.105589 3.226878 5.076381 5.647744 4.551755 5.181854 2.403775 2.405751 3.000572 6.228869 6.607634 1.776157 0.000000 6.345288 4.235305 6.801163 5.611939 2.830940 4.264962 2.184604 3.525675 5.075729 5.032244 2.847890 4.775562 4.001798 4.412787 1.106100 4.672521 2.188173 3.459620 5.466451 4.478578 6.156274 5.787757 5.102233 5.782021 3.244952 2.480403 3.781130 5.331253 6.093857 5.351713 2.615683 2.732503 5.044082 5.661715 4.971411 4.923718 0.000000 6.440612 4.302365 5.537188 5.599757 2.769891 4.247813 2.183730 2.853303 4.612483 4.998463 3.386137 4.265080 3.443911 4.748068 1.109494 5.137700 2.186098 2.802249 4.664979 3.484728 5.106535 4.631552 5.303415 6.340174 2.569054 3.082891 2.585570 4.539639 5.716472 4.956649 3.060867 3.800121 4.876515 4.907034 5.594101 5.101423 1.783375 0.000000 3.095063 5.001737 9.532651 7.245538 2.841089 2.212558 3.454414 4.394790 3.520542 2.772585 2.712548 4.092345 5.485978 2.742653 4.628689 1.103706 5.685655 6.223975 6.597754 7.515977 7.831775 8.307406 6.123089 6.026498 3.855132 2.969878 5.126271 4.361261 3.803470 3.834982 3.789001 2.323388 3.830219 5.142741 2.447028 3.834013 4.491224 5.281396 0.000000 2.619870 5.214891 9.665161 7.519537 3.544648 2.186342 4.168908 4.519745 2.833961 2.805947 3.958908 3.611076 5.655195 3.607079 5.617358 1.104545 6.573045 6.731332 6.421201 7.947123 7.696573 8.450218 6.379978 6.282924 4.330285 3.810130 5.229485 3.783018 2.594271 3.728129 5.056563 3.917017 3.268208 4.450568 3.443944 4.621635 5.773014 6.163604 1.772818 0.000000 3.990061 3.533111 8.351705 5.815295 2.939853 2.214646 2.898361 3.317351 2.783720 3.524720 3.627046 2.777174 4.173958 4.012279 4.315218 1.103449 5.019154 5.202772 5.113415 6.488737 6.423679 7.094595 4.661899 4.607716 3.904852 2.255379 4.257699 3.839112 3.026947 4.354238 4.647036 3.378615 2.199165 3.778260 4.054057 5.097039 4.543698 5.058729 1.784219 1.788255 0.000000 7.770831 2.681644 5.652832 3.309938 4.285088 5.337166 2.851002 3.430829 5.679561 6.576718 4.865800 4.712618 2.848074 6.345708 2.179829 5.393755 1.108322 2.159526 4.223462 3.285327 4.884446 4.569825 2.988929 3.801145 4.794754 2.645636 4.001744 6.138971 6.577674 6.955491 4.963030 4.553939 4.663252 5.402356 6.796858 7.067142 2.474744 3.089681 5.464629 6.424765 4.749654 0.000000 8.477396 4.017501 4.951730 4.278974 4.754435 6.087286 3.524970 3.992456 6.367717 7.123156 5.273718 5.509884 3.509118 6.798739 2.203277 6.524134 1.104120 2.158573 4.702257 2.650393 4.936775 4.127211 4.359986 5.426824 4.896363 3.829926 4.083107 6.534582 7.391646 7.268701 5.015649 5.221099 5.777936 6.061950 7.436304 7.290370 2.552460 2.495153 6.596841 7.590007 6.069533 1.784943 0.000000 7.617970 2.674033 4.548235 3.467999 5.366567 5.335411 4.366699 2.953424 4.297297 6.774249 6.845191 2.808572 2.222151 7.629093 5.147407 5.633842 4.767844 3.526948 1.096705 3.954907 2.142678 3.488093 3.250485 4.317590 5.491939 4.486252 3.351992 4.645435 4.653379 6.831482 7.382744 7.036533 2.820019 2.281092 8.222440 8.427906 6.140452 5.459534 6.523321 6.079828 4.902007 4.938257 5.650910 0.000000 0.990702 7.183192 10.489295 9.503959 4.188036 2.853067 5.430615 5.622550 3.202809 2.022015 4.454612 4.696346 7.093985 3.316112 6.733731 3.276936 7.993261 8.059408 7.684169 9.056585 8.741675 9.426181 8.514781 8.732857 4.361296 5.604021 5.829453 3.391235 2.828432 2.331973 5.312055 4.981109 4.953432 5.240173 3.434628 3.784663 6.934224 6.848125 3.717187 2.777467 4.240134 8.182775 8.896061 7.405209 0.000000 9.599367 4.577433 2.639645 4.187908 5.973717 7.129080 4.757938 4.388522 6.887702 8.229876 6.901853 5.811378 3.522595 8.268203 3.832993 7.807620 2.776863 2.146370 3.955825 1.096571 3.497556 2.193860 4.770049 6.190159 5.787112 5.291660 4.102627 6.829365 7.857457 8.122452 6.682028 7.106448 6.259803 5.925338 9.066746 8.704620 4.615373 3.645012 8.170467 8.761296 7.298686 3.583378 2.432588 5.049631 9.803500 0.000000 9.537916 4.515312 2.643416 4.235611 6.934477 7.236249 5.897960 4.478925 6.157405 8.526070 8.405043 4.825217 3.528543 9.305817 6.156977 7.836636 5.493424 3.984594 2.151875 3.497215 1.095761 2.204575 4.719923 6.063079 6.740912 6.296446 4.309391 6.122259 6.644772 8.334707 8.677957 8.735546 5.172614 4.138361 10.068440 9.928424 7.235956 6.133791 8.675400 8.370211 7.199865 5.954277 6.002687 2.506112 9.309890 4.377479 0.000000 8.225368 2.657457 7.520907 3.174762 6.286223 6.153306 5.141893 4.858668 5.967168 7.666829 7.196777 4.760444 4.100292 8.082421 5.896575 5.394961 5.329473 5.032267 4.453344 6.044433 5.569129 6.363411 2.160791 1.103857 7.061898 4.338195 5.891298 6.885797 6.161154 8.288356 7.921956 6.745595 3.827349 5.128265 8.184163 9.125032 6.343101 6.822011 5.845043 5.813247 4.291886 4.608386 6.239482 4.124794 8.300363 6.895996 6.142439 0.000000 8.152580 2.646149 7.625727 3.184497 5.812972 6.017147 4.589728 4.809018 6.223755 7.452215 6.439280 5.144192 4.111858 7.523553 5.022208 5.242473 4.408758 4.600487 4.968331 5.740457 6.029090 6.451553 2.163326 1.103914 6.678893 3.658507 5.841933 7.116249 6.643247 8.144099 7.038814 5.816521 4.358375 5.776902 7.583289 8.529777 5.224106 6.065565 5.392104 5.901216 4.206133 3.458157 5.206452 4.998158 8.433248 6.394419 6.822998 1.777937 0.000000 9.655863 3.333273 7.405858 2.624633 7.251946 7.439340 5.906624 5.751962 7.357957 8.948097 8.052931 6.058015 4.654045 9.156854 6.233023 6.771020 5.284590 5.102436 5.056456 5.939310 5.888896 6.371759 2.149003 1.099371 7.993095 5.137693 6.693218 8.189010 7.714750 9.544968 8.606865 7.519579 5.283289 6.416817 9.287980 10.151467 6.597166 7.176454 7.064748 7.343546 5.686404 4.427180 5.954648 5.024307 9.823851 6.597541 6.493877 1.801325 1.802124 0.000000 0.4348498 0.1470243 0.1381208 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= 281 282 282 282 282 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 19306 NPrTT= 97602 LenC2= 17153 LenP2D= 54297. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 4.96D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 281 282 282 282 282 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1076.62152855453 -1076.80410190648 -0.182573351945 -1076.88137013008 -0.077268223603 -1076.07437406165 0.806996068425 -1077.11275485303 -1.038380791379 -1077.17303830230 -0.060283449267 -1077.17905316292 -0.006014860617 -1077.17969999717 -0.000646834257 -1077.17978766279 -0.000087665621 -1077.17980495781 -0.000017295015 -1077.17996017110 -0.000155213290 -1077.17996880264 -0.000008631539 -1077.17996350762 0.000005295016 -1077.17996920250 -0.000005694879 -1077.17996941556 -0.000000213061 -1077.17996941794 -0.000000002382 -1077.17996941839 -0.000000000447 -1077.17996941844 -0.000000000051 -1077.17996941846 -0.000000000021 -1077.17996942 19 1.073390269210e+03 -7.013351514462e+03 2.612088477137e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 277946 IEndB= 277946 NGot= 402653184 MDV= 402477435 LenX= 402477435 LenY= 402391730 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. 1.67125689e+00 8.94649771e-01 1.39274142e-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 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 0.031283284 0.013807270 0.004285579 0.029574970 0.019546913 0.003476564 -0.057429334 -0.037971917 -0.012036457 -0.029104716 -0.016733576 -0.004376320 -0.009344134 0.006913225 0.003040168 -0.006707370 -0.000969910 -0.006633742 -0.004274050 -0.007456229 -0.000706148 0.011010990 0.010908387 0.003493604 -0.001590931 -0.001809014 0.002150501 -0.009574161 -0.002998305 0.010837574 -0.001124016 -0.003280773 0.008663225 -0.004308222 0.002414336 -0.000975141 -0.006170946 -0.039915974 -0.017481678 0.010078379 -0.005563896 0.002085355 0.005791497 0.003756292 -0.000481681 0.000237478 -0.004198332 0.001940268 -0.004075221 -0.000546237 -0.000413620 0.013000220 -0.007165521 0.012929128 0.014758915 0.006125468 -0.008311044 -0.006100057 -0.003329896 -0.016364753 -0.003446708 -0.010775206 0.002539728 0.037159708 0.023578628 0.011789710 -0.001644269 0.040659348 0.018712491 -0.005870770 0.004784070 0.002871677 -0.000173675 -0.004422591 -0.007376207 -0.000315458 0.007709857 0.001696111 -0.004328412 -0.006013141 0.000344366 0.001499700 -0.008443065 -0.002556962 0.001645149 0.006878810 -0.005845097 -0.008052770 -0.009523738 -0.005831870 -0.001786204 -0.004327569 0.004532107 -0.002453038 0.004231190 0.005028210 -0.001359384 0.006053190 0.003346747 -0.005082117 -0.000569748 -0.005383277 0.004532509 0.005014640 -0.002105431 0.004371355 -0.004088610 0.000356243 0.005037872 -0.000127301 0.004888743 -0.000209354 -0.006617274 -0.003359979 0.004394489 -0.000770993 0.004399741 0.003902133 0.001832952 -0.003686314 -0.007344890 0.000979147 0.000574111 0.002450176 0.007757621 0.004199436 -0.006173894 -0.002892699 0.001178061 0.007098504 0.006935355 -0.001669409 0.000295209 0.007279411 -0.015685884 -0.003533057 -0.004707551 0.004392957 -0.006082762 -0.001100083 -0.005707510 0.006505509 0.005187919 -0.001360885 0.007053680 0.003028048 0.003739626 -0.004021808 0.000937073 0.000857378 0.057429334 0.011176562 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1077.21004501983 -1077.21006818367 -0.000023163844 -1077.21006684444 0.000001339232 -1077.21006840099 -0.000001556557 -1077.21006846362 -0.000000062625 -1077.21006848232 -0.000000018705 -1077.21006848471 -0.000000002382 -1077.21006848474 -0.000000000037 -1077.21006848478 -0.000000000040 -1077.21006848483 -0.000000000043 -1077.21006848 10 1.071849731593e+03 -6.950921830944e+03 2.581854415390e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 277946 IEndB= 277946 NGot= 402653184 MDV= 402477435 LenX= 402477435 LenY= 402391730 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.815333 -18.771217 -18.761658 -18.741921 -10.040389 -9.993669 -9.978996 -9.949517 -9.938398 -9.930412 -9.927404 -9.918621 -9.917823 -9.913282 -9.911541 -9.910748 -9.909818 -9.907425 -9.906090 -9.904540 -9.903825 -9.897296 -9.893291 -9.882781 -1.014685 -0.941670 -0.931230 -0.928889 -0.804580 -0.782390 -0.740828 -0.732593 -0.705563 -0.700359 -0.676796 -0.662484 -0.649844 -0.620251 -0.611182 -0.582803 -0.568868 -0.557051 -0.541587 -0.525742 -0.507601 -0.498184 -0.484981 -0.462555 -0.453810 -0.451754 -0.438380 -0.431193 -0.425259 -0.420935 -0.416168 -0.410123 -0.406873 -0.393359 -0.388124 -0.384534 -0.379792 -0.370599 -0.368391 -0.364499 -0.352410 -0.351858 -0.343783 -0.343111 -0.340718 -0.333456 -0.331744 -0.322059 -0.320979 -0.318532 -0.312137 -0.307612 -0.300251 -0.295304 -0.286811 -0.283326 -0.274055 -0.268419 -0.265408 -0.255491 -0.249894 -0.241432 -0.225212 -0.215940 -0.192226 -0.107103 -0.056633 -0.042686 0.026009 0.028231 0.062002 0.065850 0.071874 0.076670 0.082605 0.089118 0.092656 0.096506 0.101289 0.104512 0.110314 0.115869 0.122278 0.123628 0.127830 0.129250 0.133281 0.138430 0.140512 0.145406 0.148154 0.149607 0.155396 0.157579 0.161721 0.165419 0.166422 0.169892 0.176674 0.180261 0.184029 0.189300 0.193067 0.194681 0.197396 0.204674 0.209386 0.215918 0.218862 0.222420 0.227770 0.231578 0.237055 0.243527 0.245529 0.254453 0.255568 0.261568 0.268281 0.273150 0.283222 0.285976 0.292332 0.293693 0.304920 0.309536 0.312856 0.319669 0.325833 0.334209 0.340224 0.346324 0.353964 0.357507 0.361173 0.368364 0.370598 0.373527 0.377546 0.384712 0.392747 0.402231 0.403961 0.417066 0.419460 0.428441 0.433152 0.445236 0.451786 0.453735 0.464921 0.469780 0.475166 0.484909 0.488208 0.493527 0.496237 0.502732 0.510414 0.524059 0.530229 0.533734 0.545809 0.552279 0.563655 0.566764 0.577052 0.582618 0.590065 0.599796 0.607992 0.617400 0.622374 0.645750 0.661844 0.672568 0.686510 0.697405 0.711149 0.721426 0.740009 0.763519 0.775351 0.787988 0.796929 0.809644 0.820671 0.835133 0.848343 0.853772 0.854390 0.872986 0.879210 0.894495 0.904434 0.917044 0.922234 0.939171 0.951599 0.958071 0.967196 0.977427 0.986051 1.014136 1.017348 1.025054 1.035178 1.044624 1.054571 1.062491 1.075847 1.079667 1.084041 1.088905 1.100683 1.105462 1.137105 1.143618 1.162147 1.167662 1.174811 1.185405 1.199858 1.224639 1.239108 1.243612 1.247098 1.261406 1.277600 1.286716 1.305048 1.324857 1.349398 1.397956 1.429978 1.450210 1.487972 1.535401 1.599145 1.637398 1.666527 1.718257 1.802146 1.820652 22.342508 22.384886 22.464984 22.529760 22.538927 22.584905 22.598416 22.601124 22.613042 22.626523 22.644464 22.651293 22.669495 22.691251 22.695239 22.706164 22.730830 22.731527 22.747489 22.768326 41.521156 41.556112 41.566193 41.570167 29.115012 29.116592 29.117822 29.117421 15.957476 15.957973 15.956279 15.959494 15.954041 15.953516 15.957201 15.954818 15.953655 15.955959 15.957894 15.956860 15.952730 15.956970 15.956522 15.956900 15.956985 15.957574 15.957151 15.955867 2.476898 2.778332 2.613527 2.527384 1.439602 1.422148 1.454310 1.430960 1.482956 1.549041 1.514641 1.589092 1.483410 1.615393 1.357185 1.471745 1.524318 1.601702 1.427312 1.447951 1.454476 1.438848 1.301155 1.296627 1.497583 1.279365 1.118324 1.244718 1.735609 1.271737 1.256023 1.238631 1.158895 1.331474 1.186234 1.220924 1.358161 1.169124 1.292244 1.467651 1.434118 1.398070 1.386462 1.507158 1.293935 1.577174 1.445447 1.627607 1.529413 1.569550 1.391078 1.254135 1.411371 1.444445 1.504550 1.361783 1.500980 1.889220 1.828516 1.570184 1.692670 1.633487 2.086233 2.103161 2.365695 1.924695 2.228656 1.488342 2.104540 1.404871 1.625831 1.217315 1.164364 1.154837 1.411512 1.238065 1.232773 1.058846 1.242598 1.092255 1.334457 1.299028 1.400048 1.323950 1.250838 1.293620 1.370489 1.473974 1.359877 1.201604 1.673305 1.278669 1.368483 1.523498 1.394934 1.143470 1.407387 1.333477 1.428240 1.466093 1.404001 1.651879 1.362811 1.304800 1.418518 1.463232 1.563681 1.354686 1.390283 1.642487 1.499714 1.648406 1.583398 1.354602 1.522794 1.671624 1.663965 1.455766 1.370311 1.713770 1.327260 1.639245 1.550104 1.606412 1.359978 1.859766 1.567910 1.801797 2.009708 1.657077 1.909922 1.882208 1.871701 2.028387 1.896812 2.205559 1.882260 2.095286 1.885939 1.880882 1.954784 2.339517 2.400068 1.908274 2.278095 1.982494 2.270181 2.354710 2.056769 2.082069 2.556957 2.129595 2.133718 1.971199 2.909167 2.311542 2.117533 2.107944 2.183670 2.362133 1.986625 2.188740 1.991000 2.399396 1.952677 2.064538 2.006619 2.087074 2.297189 1.972577 1.934506 2.216700 2.411586 2.485182 1.909711 2.257928 2.381220 2.312573 2.219115 2.413199 2.467057 2.343701 2.439357 2.371122 2.439256 2.302154 2.693962 2.421936 2.633368 2.839130 2.789816 2.725233 2.717463 2.787340 2.839261 2.943984 2.754543 2.995688 2.952551 2.825040 3.019106 2.784646 3.009977 2.985937 2.977194 2.954541 2.860771 3.021240 2.730371 2.997399 2.890303 2.811748 2.748242 2.845683 2.759582 2.888530 2.662464 2.667019 2.754088 2.695905 2.829100 2.681949 2.904026 2.715205 2.778091 2.742123 2.796208 2.768899 3.027509 2.922986 2.860896 2.994585 2.869214 2.972552 3.166929 3.106539 3.042274 3.112989 3.494528 3.297286 5.097669 5.198040 5.007914 5.377920 57.411835 57.407359 57.419547 57.408577 57.396203 57.408962 57.414079 57.388354 57.405648 57.407038 57.403389 57.391482 57.397669 57.372245 57.399752 57.387963 57.396078 57.395925 57.394887 57.397068 105.843538 105.844856 105.843985 105.842504 1.071849731593D+03 PT10638.500S 2017-04-27T02:49:36.000+02:00 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 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 -0.421735 -0.258467 -0.213769 -0.199824 -0.171548 0.367282 -0.104448 -0.190354 -0.538810 -0.199180 -0.565064 -0.532730 0.150644 -0.473285 -0.509706 -0.809042 -0.639653 0.567019 -0.231391 -0.645326 -0.380793 0.196637 0.303445 -0.775708 0.231488 0.264142 0.271362 0.213426 0.201208 0.220981 0.220972 0.238747 0.246199 0.219186 0.244778 0.219920 0.237651 0.228767 0.243116 0.219325 0.228297 0.226617 0.242767 0.254589 0.332264 0.272857 0.259150 0.245337 0.242548 0.250112 0.00000 -9.99367 -9.97900 -9.94952 -9.93840 -9.93041 -9.92740 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0.19307 0.19468 0.19740 0.20467 0.20939 0.21592 0.21886 0.22242 0.22777 0.23158 0.23706 0.24353 0.24553 0.25445 0.25557 0.26157 0.26828 0.27315 0.28322 0.28598 0.29233 0.29369 0.30492 0.30954 0.31286 0.31967 0.32583 0.33421 0.34022 0.34632 0.35396 0.35751 0.36117 0.36836 0.37060 0.37353 0.37755 0.38471 0.39275 0.40223 0.40396 0.41707 0.41946 0.42844 0.43315 0.44524 0.45179 0.45373 0.46492 0.46978 0.47517 0.48491 0.48821 0.49353 0.49624 0.50273 0.51041 0.52406 0.53023 0.53373 0.54581 0.55228 0.56365 0.56676 0.57705 0.58262 0.59006 0.59980 0.60799 0.61740 0.62237 0.64575 0.66184 0.67257 0.68651 0.69741 0.71115 0.72143 0.74001 0.76352 0.77535 0.78799 0.79693 0.80964 0.82067 0.83513 0.84834 0.85377 0.85439 0.87299 0.87921 0.89449 0.90443 0.91704 0.92223 0.93917 0.95160 0.95807 0.96720 0.97743 0.98605 1.01414 1.01735 1.02505 1.03518 1.04462 1.05457 1.06249 1.07585 1.07967 1.08404 1.08890 1.10068 1.10546 1.13711 1.14362 1.16215 1.16766 1.17481 1.18540 1.19986 1.22464 1.23911 1.24361 1.24710 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 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 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 1.13236 0.85940 0.94673 0.91824 1.15528 1.23663 1.04259 0.43384 0.45537 0.26033 1.13243 0.85921 0.94605 0.93553 1.15846 1.04766 1.19925 0.32637 0.27710 0.42559 1.13256 0.85912 0.97827 0.86698 1.00211 1.07665 1.27425 0.29095 0.32643 0.43202 1.13255 0.85911 0.97908 0.86036 1.08212 1.22784 1.06132 0.24610 0.37804 0.38485 1.17434 0.81392 0.71582 0.62393 0.86589 0.88133 0.86656 0.03928 0.11543 0.05996 1.17437 0.81389 0.72001 0.50649 0.85993 0.85668 0.85774 -0.05512 -0.07641 -0.03466 1.17430 0.81395 0.71867 0.60738 0.86325 0.90651 0.85611 0.02492 0.07742 0.04728 1.17438 0.81389 0.72134 0.62122 0.81415 0.90394 0.87871 -0.01072 0.19780 0.08260 1.17430 0.81411 0.71949 0.66683 0.85850 0.91313 0.88361 0.11818 0.22966 0.14321 1.17449 0.81393 0.73589 0.60938 0.79214 0.83864 0.89313 0.06637 0.10506 0.16288 1.17429 0.81419 0.71965 0.65043 0.84398 0.92299 0.88976 0.09106 0.26696 0.16334 1.17426 0.81413 0.71814 0.66460 0.86466 0.90496 0.89542 0.10989 0.18339 0.18235 1.17447 0.81360 0.73619 0.65076 0.92533 0.71475 0.87289 0.08231 -0.05082 -0.09052 1.17429 0.81418 0.72271 0.62824 0.88290 0.93148 0.84449 0.12928 0.24335 0.08909 1.17429 0.81414 0.72148 0.65876 0.85233 0.89594 0.90959 0.06860 0.17697 0.21882 1.17422 0.81425 0.72047 0.72485 0.92632 0.87256 0.91705 0.22889 0.17163 0.24875 1.17423 0.81411 0.71878 0.70799 0.87208 0.93161 0.88130 0.14062 0.24920 0.13102 1.17447 0.81377 0.75938 0.37866 0.84356 0.83112 0.87267 -0.01537 -0.06286 -0.14103 1.17443 0.81391 0.75634 0.51202 0.84730 0.87879 0.86298 0.10635 0.16734 0.11500 1.17438 0.81392 0.74921 0.60806 0.84803 0.87973 0.89264 0.18823 0.21751 0.21494 1.17443 0.81396 0.75599 0.58146 0.84902 0.85361 0.89985 0.15068 0.10478 0.17195 1.17459 0.81391 0.79176 0.35425 0.78028 0.81530 0.89181 0.11284 0.06488 0.01969 1.17468 0.81398 0.81370 0.23217 0.81332 0.87387 0.74060 0.07475 0.04482 0.12785 1.17417 0.81432 0.72637 0.71962 0.95119 0.86667 0.92721 0.22420 0.15362 0.20370 0.51596 0.26918 0.51550 0.22449 0.51326 0.22435 0.51328 0.28508 0.51416 0.28484 0.51782 0.27850 0.51685 0.26894 0.51563 0.25720 0.51369 0.24591 0.51663 0.26523 0.51095 0.24895 0.51573 0.26569 0.51576 0.25220 0.51346 0.26560 0.51306 0.25421 0.50950 0.26455 0.51390 0.26484 0.51021 0.26355 0.51346 0.25172 0.51394 0.22931 0.49103 0.17690 0.51061 0.22544 0.51015 0.23571 0.50315 0.24885 0.50338 0.25086 0.50486 0.24383 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 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 -0.440776 -0.307643 -0.239337 -0.211378 -0.156444 0.377090 -0.089779 -0.197320 -0.521024 -0.191899 -0.536648 -0.511792 0.171034 -0.460008 -0.490922 -0.798990 -0.620944 0.545628 -0.234460 -0.586649 -0.355730 0.180681 0.290270 -0.761067 0.214867 0.260008 0.262390 0.201640 0.200995 0.203671 0.214214 0.227172 0.240399 0.218134 0.240093 0.218578 0.232037 0.220936 0.232736 0.225944 0.221260 0.226238 0.234819 0.256748 0.332062 0.263949 0.254142 0.247999 0.245763 0.251307 0.00000 1.83208418e+00 1.07901586e+00 2.10794394e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.6567 2.7426 0.5358 5.4308 -190.7710 -141.3065 -131.5710 -17.1014 -8.7152 -5.7967 -36.2215 13.2430 22.9785 -17.1014 -8.7152 -5.7967 20.3135 49.7434 -15.9336 15.6209 43.3630 0.7472 4.8645 14.4405 25.2188 22.3346 -9325.7998 -1873.4401 -1439.4798 -443.4476 -197.8609 -270.2584 -71.1214 -77.6159 -75.8385 -1775.2096 -1388.0584 -556.0834 -175.9553 -119.0881 -35.3876 0 -1077.2100685 2.855E-9 1.845E-5 -26.9298167,9.8458715,17.0839452,-12.7144825,-6.4795396,-4.3097328 C01[X(C20H26O4)] 1.8320842 1.0790159 0.2107944 @ 0.000005725 0.000027379 -0.000028447 0.000066338 -0.000021285 0.000010786 -0.000028753 -0.000001298 -0.000001533 0.000028743 0.000027585 -0.000034089 -0.000015545 -0.000012393 0.000010999 0.000023890 0.000020371 0.000014743 0.000012985 0.000014487 0.000004817 -0.000018142 -0.000008225 -0.000012666 0.000005542 0.000004622 0.000008414 -0.000028032 -0.000045161 -0.000017034 0.000007406 0.000002779 -0.000016258 -0.000030838 -0.000002431 0.000016892 0.000015383 0.000015643 -0.000027892 -0.000030773 0.000020438 0.000020713 -0.000044939 0.000005686 0.000000819 0.000009829 -0.000016434 -0.000001345 0.000044814 -0.000012091 -0.000023507 0.000015069 0.000008412 0.000011782 0.000013893 0.000004712 0.000019716 -0.000035357 -0.000023434 0.000003417 -0.000038222 -0.000005485 -0.000008554 0.000074020 0.000021390 -0.000013179 -0.000064399 -0.000021823 0.000070618 0.000000032 -0.000027474 -0.000016364 0.000009123 0.000004470 -0.000000526 -0.000000872 0.000004956 0.000001889 -0.000003793 0.000009255 -0.000005730 -0.000001310 0.000006896 -0.000004539 -0.000005662 0.000001417 -0.000001387 0.000012764 0.000024079 0.000010450 -0.000000310 -0.000002381 0.000005378 -0.000002301 -0.000006462 -0.000002983 -0.000003079 -0.000003538 -0.000007124 -0.000007688 0.000013364 -0.000007640 0.000006107 -0.000012832 -0.000002322 -0.000000853 -0.000006120 -0.000005146 0.000005484 -0.000005282 0.000000768 0.000002470 0.000000200 0.000000303 0.000000656 -0.000000422 -0.000000289 -0.000004324 0.000001106 0.000009834 -0.000000073 -0.000002275 0.000009282 -0.000011112 -0.000006240 -0.000000929 -0.000005573 -0.000005784 0.000001699 0.000008041 0.000001829 -0.000008680 0.000007857 -0.000008168 0.000024076 0.000000415 0.000006454 -0.000012130 0.000009552 0.000000920 0.000003158 -0.000011848 0.000014320 0.000000414 0.000006245 -0.000002202 -0.000006195 0.000001419 -0.000003530 0.000005522 304.2115999999998 AuxInfo=1/0/N:24,16,17,15,11,14,21,12,9,19,20,23,18,22,7,5,8,10,6,13,4,3,1,2/CRV:7.3,10.3,11.3,12.3,13.3,14.3,21.1,22.1/rA:50OOO1O1CCCCCCCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s6;s1s6;s5;s8s9;s2s8;s10s11;s7;s6;s15;s13s17;s13;s18;s19;s3s20s21;s2s4;s23;s5;s7;s8;s9;s9;s10;s11;s11;s12;s12;s14;s14;s15;s15;s16;s16;s16;s17;s17;s19;s1;s20;s21;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000020103 EM64L-G09RevD.01 27-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C20H26O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 304.2115999999998 0 1 AuxInfo=1/0/N:24,16,17,15,11,14,21,12,9,19,20,23,18,22,7,5,8,10,6,13,4,3,1,2/CRV:7.3,10.3,11.3,12.3,13.3,14.3,21.1,22.1/rA:50OOO1O1CCCCCCCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s6;s1s6;s5;s8s9;s2s8;s10s11;s7;s6;s15;s13s17;s13;s18;s19;s3s20s21;s2s4;s23;s5;s7;s8;s9;s9;s10;s11;s11;s12;s12;s14;s14;s15;s15;s16;s16;s16;s17;s17;s19;s1;s20;s21;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5665.inp" -scrdir="/scratch/" chk=000020103-Freq.chk nprocshared=4 mem=3GB #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 000020103 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000677 0.000112 0.084044 0.023924 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.908186e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2220.0076447313 292 680 292 89 89 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:24,16,17,15,11,14,21,12,9,19,20,23,18,22,7,5,8,10,6,13,4,3,1,2/CRV:7.3,10.3,11.3,12.3,13.3,14.3,21.1,22.1/rA:50OOO1O1CCCCCCCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s6;s1s6;s5;s8s9;s2s8;s10s11;s7;s6;s15;s13s17;s13;s18;s19;s3s20s21;s2s4;s23;s5;s7;s8;s9;s9;s10;s11;s11;s12;s12;s14;s14;s15;s15;s16;s16;s16;s17;s17;s19;s1;s20;s21;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.058275 0.000000 10.530514 5.454716 0.000000 9.393350 2.342455 4.788797 0.000000 3.741369 4.266734 7.325289 6.390914 0.000000 2.574707 4.581673 8.125360 6.888290 1.560603 0.000000 5.075275 2.888677 6.220830 4.889987 1.541623 2.587132 0.000000 5.539882 2.422661 5.203807 4.352466 2.512976 3.008610 1.566024 0.000000 3.394078 4.339329 7.381573 6.549201 2.514265 1.546602 3.030594 2.588704 0.000000 1.468629 6.116949 9.275324 8.401994 2.373968 1.563176 3.816330 4.372727 2.629242 0.000000 3.710320 5.402540 8.572149 7.451989 1.553857 2.455768 2.673443 3.981249 3.820953 2.492298 0.000000 4.831184 2.968276 6.185160 5.069750 2.944288 2.564220 2.599960 1.554561 1.553492 3.976979 4.431749 0.000000 7.023962 1.523239 4.232594 2.851477 3.926158 4.471063 2.584737 1.581403 4.000895 5.905730 5.248799 2.610459 0.000000 2.452065 6.494402 9.709197 8.690130 2.458647 2.466202 3.897479 4.921956 3.866789 1.554313 1.567247 4.938696 6.356402 0.000000 6.285408 3.518148 5.814854 4.928348 2.562413 3.962575 1.545370 2.566708 4.455913 4.924321 3.160894 3.961100 3.011027 4.640498 0.000000 2.919960 4.460889 8.902095 6.781540 2.601679 1.549568 3.138060 3.712667 2.548176 2.545352 3.056589 3.129345 4.859629 3.083050 4.544007 0.000000 7.616985 2.999480 4.942534 3.704699 3.944357 5.154266 2.567304 3.003643 5.388960 6.311776 4.647423 4.476707 2.564997 6.129487 1.556574 5.528420 0.000000 7.863703 2.518623 3.656665 2.983586 4.342597 5.308361 2.931600 2.509662 5.097868 6.592789 5.428257 3.915572 1.525680 6.751560 2.504371 5.800748 1.510290 0.000000 7.794506 2.459276 3.639473 3.049502 5.079305 5.366394 3.936020 2.566719 4.489837 6.779836 6.523807 3.006848 1.510064 7.471213 4.428639 5.808947 3.909780 2.546135 0.000000 8.920212 3.673245 2.411108 3.480311 5.412731 6.406882 4.137867 3.515526 6.029373 7.609649 6.513483 4.849255 2.516627 7.809665 3.540782 7.048882 2.532392 1.366759 2.861099 0.000000 8.872900 3.635783 2.411166 3.530085 6.028316 6.467879 4.906140 3.574121 5.546649 7.785209 7.454112 4.174001 2.522554 8.446271 5.085493 7.063551 4.399584 2.892023 1.360353 2.519825 0.000000 9.440998 4.196396 1.275805 3.792955 6.219713 6.980897 5.044287 4.008351 6.283170 8.207103 7.498423 5.021753 2.958609 8.646138 4.766207 7.677833 3.906324 2.501125 2.484051 1.477906 1.485772 0.000000 8.382959 1.405368 5.569163 1.247213 5.599285 5.947427 4.160245 3.763344 5.713201 7.481823 6.623024 4.301690 2.521528 7.782834 4.487301 5.671012 3.550397 3.067511 3.045932 3.970365 3.949026 4.421737 0.000000 8.565592 2.387243 7.070581 2.469722 6.203660 6.343288 4.904498 4.768217 6.280158 7.855194 7.041592 5.021646 3.825785 8.102973 5.384797 5.691620 4.616870 4.450758 4.374754 5.447053 5.377462 5.934144 1.515317 0.000000 4.031333 4.825644 6.978729 6.814655 1.116229 2.156706 2.145745 2.664094 2.647873 2.578754 2.158119 3.179166 4.136950 2.813719 2.815651 3.523259 4.209810 4.432975 5.123447 5.280302 5.884662 5.985181 6.170873 6.963844 0.000000 5.206927 2.493321 6.799325 4.589799 2.175132 2.810146 1.108024 2.183020 3.400395 4.145468 2.977608 2.867237 2.813130 4.159832 2.161627 2.762507 2.812537 3.307093 4.197964 4.642684 5.314910 5.566608 3.664834 4.114384 3.068872 0.000000 5.790328 3.377222 4.752942 4.992641 2.760232 3.423679 2.172910 1.112105 2.872049 4.526736 4.215594 2.173256 2.157943 5.096008 2.754560 4.460673 3.290372 2.671994 2.809939 3.317223 3.453213 3.696894 4.616800 5.761005 2.437992 3.081165 0.000000 3.653680 5.013547 7.182630 7.088919 2.771749 2.178999 3.447050 2.892907 1.111410 2.768383 4.062647 2.185862 4.355420 4.029405 4.652615 3.500178 5.657808 5.289623 4.720173 6.032620 5.565884 6.200324 6.392587 7.131697 2.432039 4.088752 2.732173 0.000000 3.283376 4.945094 8.156057 7.137871 3.499964 2.205586 4.033026 3.531987 1.109560 3.008509 4.644751 2.180336 4.784654 4.418322 5.510164 2.756300 6.378484 6.021546 5.073628 6.944613 6.164259 7.069589 6.244681 6.649745 3.690578 4.221277 3.872495 1.785375 0.000000 2.119060 6.510002 9.000528 8.719482 2.692174 2.178372 4.135354 4.461999 2.719304 1.114656 3.019147 4.119783 6.042575 2.205410 5.119138 3.484472 6.521411 6.669778 6.786338 7.530848 7.650895 8.026687 7.908115 8.455015 2.405715 4.705001 4.344709 2.393786 3.162910 0.000000 4.570424 5.940841 8.514218 7.803005 2.217317 3.411178 3.119938 4.438266 4.622568 3.305175 1.104048 5.146967 5.615367 2.231416 3.083426 4.146590 4.602720 5.509317 6.917888 6.459866 7.697727 7.534418 7.104518 7.644893 2.408425 3.601672 4.471125 4.670075 5.530845 3.561500 0.000000 4.183919 5.232456 8.928504 7.226364 2.203937 2.928886 2.842509 4.308473 4.358118 3.201411 1.106609 4.771825 5.368821 2.219928 3.275032 2.964703 4.583257 5.532268 6.738861 6.726726 7.748292 7.801705 6.326235 6.548227 3.074156 2.741871 4.765812 4.818300 5.103410 3.942633 1.777562 0.000000 5.058681 2.558435 6.700543 4.731720 3.441990 2.890987 2.930475 2.182344 2.194166 4.397711 4.769650 1.105459 2.797911 5.286417 4.340159 2.866953 4.687200 4.211424 3.225006 5.271302 4.540263 5.483458 3.787290 4.231670 3.957273 2.762906 3.081352 3.098895 2.476588 4.773605 5.597924 4.871634 0.000000 5.541083 3.442770 5.812178 5.217418 3.906962 3.504170 3.543189 2.187150 2.172188 4.770075 5.431264 1.105978 2.865792 5.864379 4.743586 4.130970 5.083142 4.222435 2.675988 4.905496 3.694642 4.746266 4.623860 5.458700 3.920094 3.887282 2.455640 2.454206 2.510799 4.730659 6.079815 5.844939 1.776868 0.000000 2.456631 6.909589 10.573223 9.126757 3.250295 3.002896 4.535854 5.633502 4.478483 2.169335 2.228359 5.532269 6.992388 1.104289 5.325911 3.081346 6.742621 7.446800 8.140732 8.590866 9.203435 9.461987 8.131237 8.252059 3.813344 4.547650 5.961808 4.823500 4.856285 3.045327 2.954958 2.377911 5.686828 6.505419 0.000000 2.970540 7.403818 10.160777 9.541997 3.200596 3.380977 4.668720 5.657058 4.621306 2.208262 2.234338 5.759195 7.117613 1.103291 5.195413 4.164336 6.738858 7.385445 8.206861 8.336386 9.079336 9.177254 8.702048 9.105590 3.226879 5.076381 5.647744 4.551755 5.181853 2.403776 2.405751 3.000572 6.228869 6.607634 1.776156 0.000000 6.345288 4.235305 6.801162 5.611939 2.830940 4.264962 2.184604 3.525674 5.075729 5.032244 2.847891 4.775562 4.001798 4.412787 1.106100 4.672521 2.188173 3.459620 5.466450 4.478577 6.156273 5.787757 5.102233 5.782021 3.244952 2.480403 3.781130 5.331254 6.093857 5.351713 2.615684 2.732504 5.044082 5.661715 4.971412 4.923718 0.000000 6.440611 4.302365 5.537188 5.599757 2.769891 4.247813 2.183729 2.853303 4.612483 4.998463 3.386137 4.265080 3.443911 4.748068 1.109494 5.137700 2.186098 2.802250 4.664978 3.484729 5.106535 4.631553 5.303416 6.340174 2.569053 3.082892 2.585570 4.539639 5.716471 4.956648 3.060867 3.800121 4.876515 4.907033 5.594101 5.101423 1.783374 0.000000 3.095062 5.001737 9.532651 7.245538 2.841089 2.212558 3.454415 4.394790 3.520543 2.772585 2.712547 4.092345 5.485978 2.742652 4.628688 1.103706 5.685655 6.223975 6.597754 7.515977 7.831775 8.307406 6.123089 6.026499 3.855132 2.969879 5.126271 4.361261 3.803470 3.834982 3.789000 2.323387 3.830219 5.142742 2.447028 3.834012 4.491224 5.281396 0.000000 2.619870 5.214890 9.665160 7.519536 3.544649 2.186342 4.168908 4.519744 2.833962 2.805948 3.958908 3.611076 5.655195 3.607079 5.617358 1.104545 6.573045 6.731332 6.421200 7.947124 7.696573 8.450218 6.379978 6.282924 4.330285 3.810130 5.229485 3.783018 2.594271 3.728129 5.056563 3.917017 3.268207 4.450568 3.443945 4.621636 5.773015 6.163604 1.772819 0.000000 3.990061 3.533110 8.351705 5.815295 2.939853 2.214647 2.898361 3.317351 2.783721 3.524721 3.627046 2.777174 4.173958 4.012279 4.315218 1.103449 5.019154 5.202772 5.113415 6.488737 6.423679 7.094595 4.661899 4.607716 3.904853 2.255379 4.257699 3.839112 3.026948 4.354237 4.647036 3.378615 2.199165 3.778260 4.054057 5.097039 4.543698 5.058729 1.784220 1.788255 0.000000 7.770831 2.681645 5.652832 3.309938 4.285089 5.337167 2.851002 3.430829 5.679561 6.576718 4.865800 4.712618 2.848073 6.345708 2.179829 5.393756 1.108322 2.159527 4.223462 3.285328 4.884446 4.569826 2.988929 3.801145 4.794754 2.645636 4.001744 6.138972 6.577675 6.955491 4.963031 4.553939 4.663252 5.402355 6.796858 7.067143 2.474744 3.089682 5.464630 6.424765 4.749654 0.000000 8.477396 4.017501 4.951730 4.278974 4.754435 6.087287 3.524970 3.992456 6.367717 7.123156 5.273719 5.509884 3.509118 6.798739 2.203278 6.524135 1.104120 2.158573 4.702256 2.650393 4.936774 4.127211 4.359986 5.426825 4.896363 3.829926 4.083107 6.534582 7.391646 7.268701 5.015649 5.221099 5.777936 6.061950 7.436304 7.290371 2.552460 2.495153 6.596841 7.590007 6.069534 1.784943 0.000000 7.617970 2.674033 4.548235 3.467999 5.366568 5.335412 4.366699 2.953425 4.297297 6.774249 6.845192 2.808572 2.222152 7.629093 5.147407 5.633842 4.767845 3.526948 1.096705 3.954908 2.142678 3.488093 3.250486 4.317590 5.491940 4.486252 3.351993 4.645436 4.653379 6.831482 7.382744 7.036533 2.820020 2.281092 8.222441 8.427907 6.140452 5.459535 6.523322 6.079828 4.902007 4.938257 5.650910 0.000000 0.990702 7.183192 10.489295 9.503959 4.188036 2.853067 5.430616 5.622550 3.202809 2.022016 4.454612 4.696346 7.093986 3.316112 6.733731 3.276936 7.993261 8.059408 7.684169 9.056586 8.741675 9.426182 8.514782 8.732857 4.361297 5.604021 5.829453 3.391235 2.828432 2.331973 5.312055 4.981109 4.953432 5.240173 3.434628 3.784663 6.934224 6.848126 3.717187 2.777467 4.240135 8.182776 8.896062 7.405210 0.000000 9.599367 4.577434 2.639644 4.187907 5.973717 7.129081 4.757938 4.388522 6.887702 8.229877 6.901853 5.811378 3.522595 8.268203 3.832994 7.807621 2.776863 2.146370 3.955824 1.096570 3.497556 2.193861 4.770049 6.190159 5.787112 5.291661 4.102627 6.829366 7.857457 8.122452 6.682029 7.106448 6.259804 5.925338 9.066746 8.704621 4.615373 3.645012 8.170468 8.761296 7.298686 3.583378 2.432587 5.049631 9.803501 0.000000 9.537915 4.515312 2.643416 4.235611 6.934477 7.236248 5.897960 4.478926 6.157405 8.526070 8.405043 4.825217 3.528543 9.305816 6.156977 7.836636 5.493424 3.984594 2.151875 3.497216 1.095762 2.204575 4.719924 6.063079 6.740912 6.296446 4.309391 6.122259 6.644772 8.334707 8.677958 8.735545 5.172614 4.138361 10.068440 9.928424 7.235955 6.133791 8.675400 8.370211 7.199865 5.954277 6.002687 2.506112 9.309890 4.377479 0.000000 8.225367 2.657457 7.520907 3.174762 6.286223 6.153306 5.141893 4.858669 5.967169 7.666829 7.196777 4.760443 4.100291 8.082421 5.896575 5.394961 5.329473 5.032267 4.453344 6.044433 5.569129 6.363411 2.160791 1.103857 7.061898 4.338195 5.891298 6.885797 6.161154 8.288356 7.921956 6.745595 3.827350 5.128265 8.184164 9.125033 6.343102 6.822012 5.845044 5.813246 4.291886 4.608386 6.239483 4.124794 8.300363 6.895996 6.142439 0.000000 8.152579 2.646149 7.625727 3.184497 5.812972 6.017147 4.589728 4.809018 6.223755 7.452215 6.439280 5.144192 4.111858 7.523552 5.022207 5.242472 4.408758 4.600487 4.968331 5.740457 6.029090 6.451553 2.163325 1.103914 6.678893 3.658507 5.841933 7.116248 6.643247 8.144099 7.038814 5.816521 4.358375 5.776901 7.583289 8.529776 5.224106 6.065565 5.392104 5.901215 4.206133 3.458157 5.206452 4.998157 8.433247 6.394419 6.822998 1.777937 0.000000 9.655862 3.333274 7.405858 2.624633 7.251946 7.439340 5.906624 5.751962 7.357958 8.948096 8.052931 6.058014 4.654045 9.156853 6.233023 6.771019 5.284590 5.102436 5.056456 5.939310 5.888896 6.371759 2.149003 1.099371 7.993094 5.137693 6.693218 8.189009 7.714750 9.544968 8.606865 7.519579 5.283289 6.416817 9.287980 10.151467 6.597165 7.176455 7.064748 7.343545 5.686403 4.427180 5.954648 5.024307 9.823851 6.597541 6.493878 1.801325 1.802124 0.000000 C20H26O4 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 0 304.2115999999998 AuxInfo=1/0/N:24,16,17,15,11,14,21,12,9,19,20,23,18,22,7,5,8,10,6,13,4,3,1,2/CRV:7.3,10.3,11.3,12.3,13.3,14.3,21.1,22.1/rA:50OOO1O1CCCCCCCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s6;s1s6;s5;s8s9;s2s8;s10s11;s7;s6;s15;s13s17;s13;s18;s19;s3s20s21;s2s4;s23;s5;s7;s8;s9;s9;s10;s11;s11;s12;s12;s14;s14;s15;s15;s16;s16;s16;s17;s17;s19;s1;s20;s21;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4348498 0.1470243 0.1381208 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= 19306 NPrTT= 97602 LenC2= 17153 LenP2D= 54297. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 4.96D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 282 282 282 282 282 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1076.67890358976 -1076.84489929418 -0.165995704422 -1076.86147391922 -0.016574625039 -1076.24313026281 0.618343656409 -1077.16462408996 -0.921493827148 -1077.18678365630 -0.022159566340 -1077.20758630598 -0.020802649680 -1077.20929676561 -0.001710459636 -1077.20941780501 -0.000121039401 -1077.20944271755 -0.000024912541 -1077.20985343284 -0.000410715289 -1077.20986097117 -0.000007538326 -1077.20986012755 0.000000843619 -1077.20986105791 -0.000000930357 -1077.20986111060 -0.000000052691 -1077.20986111234 -0.000000001744 -1077.20986111334 -0.000000000995 -1077.20986111347 -0.000000000131 -1077.20986111348 -0.000000000008 -1077.20986111 19 1.071850744708e+03 -6.950923105387e+03 2.581854854834e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 278434 IEndB= 278434 NGot= 402653184 MDV= 402476947 LenX= 402476947 LenY= 402391242 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 402652388 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= 790000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.81D-14 1.00D-09 XBig12= 4.66D+02 1.01D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.81D-14 1.00D-09 XBig12= 3.07D+02 3.19D+00. 150 vectors produced by pass 2 Test12= 1.81D-14 1.00D-09 XBig12= 1.40D+00 6.05D-02. 150 vectors produced by pass 3 Test12= 1.81D-14 1.00D-09 XBig12= 1.05D-03 3.06D-03. 83 vectors produced by pass 4 Test12= 1.81D-14 1.00D-09 XBig12= 9.19D-08 1.44D-05. 7 vectors produced by pass 5 Test12= 1.81D-14 1.00D-09 XBig12= 9.48D-12 2.40D-07. 2 vectors produced by pass 6 Test12= 1.81D-14 1.00D-09 XBig12= 4.19D-15 3.99D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 692 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 222.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 270.261 31.231 205.761 8.510 0.861 192.659 475.221 123.359 409.573 20.608 13.984 326.276 (Enter /mnt/data/applications/G09/g09/l716.exe) PT13240.600S 2017-04-27T03:45:54.000+02:00 -18.81534 -18.77122 -18.76165 -18.74192 -10.04039 -9.99366 -9.97899 -9.94951 -9.93838 -9.93040 -9.92739 -9.91863 -9.91782 -9.91327 -9.91153 -9.91073 -9.90980 -9.90741 -9.90607 -9.90453 -9.90382 -9.89729 -9.89329 -9.88278 -1.01469 -0.94167 -0.93123 -0.92888 -0.80457 -0.78238 -0.74082 -0.73259 -0.70556 -0.70036 -0.67680 -0.66248 -0.64984 -0.62025 -0.61118 -0.58280 -0.56887 -0.55705 -0.54158 -0.52574 -0.50760 -0.49818 -0.48498 -0.46255 -0.45381 -0.45175 -0.43837 -0.43119 -0.42526 -0.42094 -0.41617 -0.41012 -0.40687 -0.39335 -0.38812 -0.38453 -0.37979 -0.37060 -0.36839 -0.36450 -0.35241 -0.35186 -0.34378 -0.34311 -0.34072 -0.33346 -0.33174 -0.32206 -0.32098 -0.31853 -0.31213 -0.30761 -0.30025 -0.29530 -0.28681 -0.28332 -0.27405 -0.26842 -0.26541 -0.25549 -0.24990 -0.24143 -0.22521 -0.21593 -0.19223 -0.10711 -0.05663 -0.04268 0.02602 0.02824 0.06201 0.06586 0.07188 0.07668 0.08262 0.08912 0.09266 0.09652 0.10130 0.10452 0.11032 0.11587 0.12228 0.12362 0.12783 0.12925 0.13328 0.13843 0.14051 0.14542 0.14815 0.14961 0.15540 0.15758 0.16171 0.16540 0.16642 0.16989 0.17667 0.18027 0.18404 0.18930 0.19307 0.19468 0.19742 0.20468 0.20939 0.21592 0.21887 0.22243 0.22777 0.23158 0.23707 0.24353 0.24553 0.25445 0.25557 0.26154 0.26829 0.27316 0.28322 0.28597 0.29235 0.29370 0.30494 0.30955 0.31288 0.31966 0.32584 0.33423 0.34026 0.34632 0.35396 0.35751 0.36119 0.36838 0.37061 0.37354 0.37757 0.38473 0.39274 0.40224 0.40397 0.41709 0.41945 0.42846 0.43316 0.44523 0.45179 0.45374 0.46493 0.46977 0.47517 0.48492 0.48822 0.49355 0.49627 0.50276 0.51044 0.52408 0.53028 0.53377 0.54582 0.55229 0.56367 0.56682 0.57706 0.58263 0.59006 0.59981 0.60802 0.61742 0.62237 0.64576 0.66185 0.67257 0.68653 0.69745 0.71117 0.72145 0.74002 0.76354 0.77537 0.78803 0.79694 0.80966 0.82069 0.83514 0.84834 0.85379 0.85439 0.87300 0.87924 0.89452 0.90444 0.91707 0.92225 0.93918 0.95161 0.95808 0.96720 0.97740 0.98605 1.01415 1.01736 1.02507 1.03519 1.04464 1.05459 1.06249 1.07585 1.07968 1.08403 1.08890 1.10069 1.10547 1.13710 1.14362 1.16216 1.16766 1.17482 1.18539 1.19990 1.22464 1.23911 1.24362 1.24709 1.26141 1.27758 1.28672 1.30504 1.32486 1.34940 1.39795 1.42999 1.45020 1.48798 1.53540 1.59916 1.63741 1.66652 1.71827 1.80215 1.82067 22.34252 22.38489 22.46499 22.52977 22.53893 22.58492 22.59842 22.60111 22.61305 22.62653 22.64447 22.65130 22.66951 22.69126 22.69525 22.70617 22.73084 22.73154 22.74750 22.76834 41.52116 41.55612 41.56619 41.57017 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 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 -0.440772 -0.307756 -0.239335 -0.211358 -0.156099 0.377198 -0.089609 -0.197489 -0.520847 -0.192046 -0.536765 -0.512311 0.171846 -0.459966 -0.490849 -0.799082 -0.621097 0.545999 -0.235052 -0.586782 -0.355629 0.180674 0.290224 -0.761226 0.214762 0.259912 0.262324 0.201602 0.201007 0.203701 0.214193 0.227169 0.240511 0.218251 0.240080 0.218571 0.232039 0.220878 0.232729 0.225946 0.221266 0.226215 0.234812 0.256873 0.332056 0.263969 0.254113 0.248030 0.245779 0.251342 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 -0.108717 -0.307756 -0.239335 -0.211358 0.058663 0.377198 0.170303 0.064835 -0.118238 0.011655 -0.095404 -0.053549 0.171846 -0.001315 -0.037932 -0.119141 -0.160070 0.545999 0.021821 -0.322813 -0.101516 0.180674 0.290224 -0.016075 0.00000 1.85475848e+00 1.05798432e+00 -6.96473005e-02 2.70260632e+02 3.12306317e+01 2.05761025e+02 8.51048476e+00 8.60607011e-01 1.92659336e+02 -33.8389 -13.9215 -11.0329 -0.0009 -0.0004 -0.0003 2.7039 32.3777 39.5237 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -33.8101 32.3402 39.4789 54.3121 60.8141 84.1067 105.5711 112.5141 137.2570 152.0983 175.1288 190.5177 192.9655 209.9658 238.3453 253.3976 260.1189 273.4121 283.8595 291.0815 300.2075 335.5578 354.0532 359.2606 377.4584 388.8877 420.6557 441.7200 460.1488 479.8278 489.6046 505.1940 535.7787 538.5179 553.1797 571.3440 592.7006 606.5065 625.5990 659.3549 680.2158 713.5995 717.8365 729.5409 806.6968 820.7623 828.3637 834.1067 850.0077 866.3527 881.4008 895.9708 905.1803 911.9588 935.5930 944.0372 958.4453 976.9042 984.1360 992.1475 999.3791 1006.2052 1015.5005 1025.7419 1028.9583 1037.2115 1045.2241 1051.4342 1069.6540 1084.2221 1087.0144 1113.0983 1125.9331 1131.9702 1148.2064 1157.2786 1171.3199 1186.7639 1194.6072 1196.6702 1208.0856 1223.6979 1227.7063 1235.6262 1244.9229 1253.8292 1265.2923 1280.0791 1285.2501 1286.7070 1296.3509 1299.2221 1314.4329 1324.6657 1329.5145 1335.9512 1341.1150 1348.3615 1349.2292 1364.5575 1375.7107 1380.1324 1382.2745 1400.2714 1452.5739 1453.5054 1459.0704 1461.3371 1463.8408 1466.5211 1475.3884 1477.9692 1490.6850 1494.5376 1556.0361 1619.5700 1656.6725 1664.6601 2901.3846 2924.6082 2946.5153 2956.6567 2968.5021 2982.6201 2992.3331 2993.8798 2994.9385 2998.7511 3006.7076 3008.1688 3021.9927 3041.9610 3052.1461 3055.4422 3059.7563 3081.6921 3084.9672 3090.8577 3094.4781 3125.4282 3135.9644 3142.9162 3158.3574 3555.6919 1.0807 5.9016 6.3134 5.4926 4.2416 3.2968 2.9919 2.5313 3.9459 1.9581 5.6279 2.3690 3.3512 2.7023 2.4203 3.0869 3.6226 3.3887 2.0489 2.9821 1.4537 2.8899 3.9683 2.4555 3.7324 3.5370 3.6288 3.4349 3.1110 4.1274 2.9237 4.3068 2.7274 3.2601 4.7632 3.3697 3.2502 3.0569 3.3455 3.4814 4.5920 2.8957 3.7911 3.1394 2.1259 1.6656 1.9730 1.5643 2.2069 2.5321 3.6617 2.6895 1.6868 2.8552 2.3193 2.0712 2.8760 2.4181 1.9855 1.7219 1.4891 2.1656 2.3331 2.1660 2.3808 1.6632 2.3366 2.5021 2.8491 1.8227 2.2514 2.0285 1.6984 1.7874 1.6050 1.9651 1.5207 3.1491 2.2888 1.3611 1.3852 1.4321 1.5844 1.3003 1.3722 1.4693 1.5140 1.4178 2.1584 1.4029 1.3546 1.4120 1.3771 1.3361 1.4162 1.4107 1.4291 1.5036 2.1148 1.5295 2.2378 1.2339 1.3475 1.2228 1.0601 1.0486 1.0805 1.0920 1.1003 1.0744 1.0667 1.0808 1.0813 1.0628 8.8023 8.5096 9.8654 7.5031 1.0808 1.0844 1.0603 1.0813 1.0634 1.0625 1.0522 1.0626 1.0585 1.0787 1.0367 1.0876 1.0620 1.0988 1.1016 1.1018 1.0997 1.0995 1.1020 1.0990 1.0974 1.0858 1.0923 1.1009 1.0991 1.0661 0.0007 0.0036 0.0058 0.0095 0.0092 0.0137 0.0196 0.0189 0.0438 0.0267 0.1017 0.0507 0.0735 0.0702 0.0810 0.1168 0.1444 0.1493 0.0973 0.1489 0.0772 0.1917 0.2931 0.1867 0.3133 0.3152 0.3783 0.3949 0.3881 0.5599 0.4129 0.6476 0.4613 0.5570 0.8588 0.6481 0.6727 0.6625 0.7714 0.8917 1.2518 0.8688 1.1510 0.9844 0.8151 0.6611 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4.4338 5.6291 5.5369 9.7425 15.1305 18.6279 2.3915 22.7193 13.2469 63.2439 36.6682 57.9323 6.0610 30.1131 42.5916 37.9112 10.8061 13.3329 59.6487 10.4326 5.0080 5.8390 5.6559 16.2550 11.1254 4.4336 3.6637 6.2489 6.3889 15.0164 1.5345 8.9592 10.9654 12.9333 216.7488 67.2555 14.7870 3.5965 9.6072 17.1219 19.2716 0.7769 3.0108 3.5075 0.5468 25.4783 6.1660 5.0674 3.9797 16.2390 3.2339 0.3411 6.2902 3.1142 0.2172 1.7540 1.9381 12.5155 46.6813 2.2208 23.2517 25.0909 17.5073 4.6027 9.6669 9.5689 8.5445 8.1478 4.8181 11.3945 6.7652 209.6823 16.7067 137.2452 119.0292 6.7108 51.3498 55.2832 7.4012 25.7607 23.3657 16.9512 25.9588 5.2130 22.4203 2.9362 61.7455 35.4953 41.7150 13.3901 37.6795 31.2867 37.0847 40.9858 25.9310 6.8373 4.3748 7.1549 9.5041 10.2404 5.3563 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 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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