Gaussian 09 GINC-KIMIK2133 CBGUSER 000035844 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 288.2154999999998 0 1 AuxInfo=1/0/N:23,22,21,20,19,15,16,7,9,10,12,13,5,6,8,11,18,17,14,4,3,2,1/E:(9,10)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,17.3,18.3,19.3,21.2/rA:49OON2NCCCCCCCCCC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;;s5s8;s6s8;s3;s5s11;s6s11;s3s4s8;s4;s1s15;s1;s2s17;s17;s18;s19;s20s21;s2;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s4;s15;s15;s16;s16;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7377.inp" -scrdir="/scratch/" chk=000035844.chk nprocshared=8 mem=31GB #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 000035844 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 16 16 14 14 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 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 (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 1 1 2 2 3 3 4 4 4 5 5 5 5 6 6 6 6 7 7 8 8 8 8 9 9 10 10 11 11 11 12 12 13 13 15 15 15 16 16 17 17 18 19 19 20 20 21 21 22 23 23 23 16 17 18 23 11 14 14 15 38 7 9 12 24 7 10 13 25 26 27 9 10 14 28 29 30 31 32 12 13 33 34 35 36 37 16 39 40 41 42 18 19 20 21 43 22 44 22 45 46 47 48 49 1.4217 1.3704 1.3622 1.4263 1.462 1.2914 1.3755 1.4276 1.0161 1.5315 1.5321 1.5332 1.097 1.5314 1.5322 1.5332 1.097 1.0971 1.0971 1.5308 1.5306 1.5281 1.0989 1.0971 1.0981 1.0981 1.0972 1.5302 1.5303 1.0978 1.097 1.0983 1.0983 1.097 1.5178 1.0965 1.0961 1.0958 1.0982 1.3907 1.3909 1.3949 1.3949 1.0863 1.395 1.0866 1.3947 1.086 1.0862 1.0935 1.0945 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 18 11 14 14 15 7 7 7 9 9 12 7 7 7 10 10 13 5 5 5 6 6 26 9 9 9 10 10 14 5 5 5 8 8 29 6 6 6 8 8 31 3 3 3 12 12 13 5 5 5 11 11 34 6 6 6 11 11 36 3 3 4 4 4 4 16 16 39 1 1 1 15 15 41 1 1 18 2 2 17 17 17 21 18 18 22 19 19 22 20 20 21 2 2 2 47 47 48 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 17 23 14 15 38 38 9 12 24 12 24 24 10 13 25 13 25 25 6 26 27 26 27 27 10 14 28 14 28 28 8 29 30 29 30 30 8 31 32 31 32 32 12 13 33 13 33 33 11 34 35 34 35 35 11 36 37 36 37 37 4 8 8 16 39 40 39 40 40 15 41 42 41 42 42 18 19 19 17 20 20 21 43 43 22 44 44 22 45 45 21 46 46 47 48 49 48 49 49 116.7893 117.0304 123.2846 122.0949 120.1339 117.7556 109.8297 109.8551 109.0239 111.2622 108.4127 108.4048 109.8331 109.858 109.0325 111.2479 108.4144 108.4027 109.8177 110.0707 110.0552 110.0784 110.0608 106.7132 113.4945 111.2934 106.7885 111.3002 106.7641 106.7575 113.1517 109.9365 108.291 110.3993 108.3956 106.4069 113.162 108.2899 109.9445 108.3994 110.3903 106.3936 111.878 111.8793 104.9169 113.8905 106.7977 106.7928 113.3319 110.2155 107.9137 110.4937 108.2068 106.3857 113.3281 107.9188 110.2263 108.2037 110.4885 106.3819 120.7476 123.6797 115.5727 111.5516 109.1281 110.3142 108.8913 108.8065 108.0724 109.3994 108.8278 110.8849 109.6301 109.5379 108.5399 120.2679 119.1509 120.5812 120.8513 119.4351 119.7137 119.7101 121.061 119.2268 119.9905 120.4087 119.6008 119.9965 120.0075 119.9959 120.008 119.994 119.998 108.2278 110.6101 110.4994 108.6211 108.6896 110.1283 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 17 16 16 23 23 18 18 18 14 14 14 11 11 15 15 38 38 14 14 14 38 38 38 9 9 9 12 12 12 24 24 24 7 7 7 12 12 12 24 24 24 7 7 7 9 9 9 24 24 24 10 10 10 13 13 13 25 25 25 7 7 7 13 13 13 25 25 25 7 7 7 10 10 10 25 25 25 10 10 10 14 14 14 28 28 28 9 9 9 14 14 14 28 28 28 9 9 10 10 28 28 3 3 3 13 13 13 33 33 33 3 3 3 12 12 12 33 33 33 4 4 4 39 39 39 40 40 40 1 1 19 19 1 1 18 18 2 2 17 17 17 17 43 43 18 18 44 44 19 19 45 45 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 16 16 16 17 17 18 18 23 23 23 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 15 41 42 18 19 17 20 47 48 49 12 13 33 4 8 3 8 3 8 16 39 40 16 39 40 6 26 27 6 26 27 6 26 27 8 29 30 8 29 30 8 29 30 11 34 35 11 34 35 11 34 35 5 26 27 5 26 27 5 26 27 8 31 32 8 31 32 8 31 32 11 36 37 11 36 37 11 36 37 5 29 30 5 29 30 5 29 30 6 31 32 6 31 32 6 31 32 3 4 3 4 3 4 5 34 35 5 34 35 5 34 35 6 36 37 6 36 37 6 36 37 1 41 42 1 41 42 1 41 42 2 20 2 20 21 43 21 43 22 44 22 44 22 45 22 45 21 46 21 46 20 46 20 46 150.2375 -90.0021 29.3164 -120.0019 60.0157 -90.001 89.9457 179.2409 60.3584 -61.8578 -64.5705 64.5941 -179.9908 179.9433 -0.0229 1.0453 -178.9859 179.5746 -0.4566 -178.0678 61.5719 -57.0168 3.3694 -116.9908 124.4205 61.2734 -177.3823 -60.0391 -61.4155 59.9288 177.2721 179.9263 -58.7294 58.6138 -53.7639 -177.7061 66.4229 68.0892 -55.853 -171.724 -172.7929 63.265 -52.6061 53.2179 177.6301 -66.5865 -68.6205 55.7918 171.5752 172.2568 -63.3309 52.4525 -61.2597 177.4007 60.0494 61.4155 -59.9241 -177.2754 -179.9219 58.7385 -58.6128 53.7437 -66.4537 177.6875 -68.106 171.6966 55.8379 172.7861 52.5887 -63.2701 -53.2149 66.5866 -177.6259 68.6203 -171.5782 -55.7907 -172.2647 -52.4633 63.3243 46.5934 170.2817 -73.5338 -79.8861 43.8022 159.9867 163.9582 -72.3534 43.831 -46.5832 73.5518 -170.2827 79.8927 -159.9723 -43.8067 -163.9623 -43.8273 72.3383 63.8583 -116.1095 -63.818 116.2142 -179.9671 0.0652 82.6185 -41.6426 -157.7446 -45.4839 -169.745 74.153 -163.1152 72.6237 -43.4783 -82.6212 157.74 41.6473 45.4805 -74.1582 169.7491 163.1147 43.4759 -72.6168 -61.5235 179.2105 60.2123 58.9756 -60.2904 -179.2886 176.5508 57.2848 -61.7133 -0.0359 -179.9825 179.9462 -0.0004 179.9993 0.5197 0.017 -179.4627 -179.9582 0.0754 -0.0108 -179.9772 -0.0223 -179.8869 179.4669 -0.3977 0.0054 179.981 179.972 -0.0524 0.0112 -179.9644 179.8758 -0.0998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 294 294 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 49 49 49 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= 18145 NPrTT= 91512 LenC2= 15424 LenP2D= 48146. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 6.07D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00225 0.00614 0.00704 0.00832 0.00884 0.00897 0.01059 0.01060 0.01192 0.01263 0.01652 0.01723 0.02111 0.02156 0.02159 0.02166 0.02174 0.02180 0.02199 0.02263 0.02334 0.02605 0.02858 0.03216 0.03417 0.03814 0.03971 0.04296 0.04488 0.04554 0.04642 0.04678 0.04743 0.04838 0.04922 0.04942 0.04974 0.05140 0.05268 0.05457 0.05582 0.05849 0.06009 0.06015 0.06070 0.06210 0.06801 0.07689 0.07737 0.07958 0.08202 0.08408 0.08448 0.08516 0.08546 0.08588 0.08825 0.09064 0.09246 0.09748 0.09836 0.10253 0.10299 0.10835 0.11396 0.12930 0.14831 0.15307 0.15396 0.15709 0.15821 0.15982 0.16007 0.16027 0.16094 0.16145 0.16356 0.20838 0.21937 0.22241 0.22605 0.23071 0.24020 0.24724 0.24793 0.25581 0.26116 0.26377 0.26692 0.27065 0.27352 0.27705 0.27820 0.27923 0.28507 0.29201 0.29647 0.30010 0.30644 0.33161 0.33645 0.33828 0.33846 0.33884 0.33899 0.33916 0.33957 0.33975 0.33993 0.34001 0.34012 0.34018 0.34027 0.34045 0.34100 0.34197 0.34280 0.34362 0.34458 0.34780 0.34883 0.35031 0.35219 0.35235 0.35271 0.35348 0.36428 0.40837 0.42520 0.42674 0.43387 0.45708 0.46186 0.46704 0.47534 0.49418 0.50336 0.51387 0.51785 0.65310 0.69623 RFO step: Lambda=-1.08229353D-07. 1 2 0.00088074 0.00000087 0.00000016 0.00000005 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 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 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 2.82660 2.66606 2.68210 2.80262 2.80853 2.48530 2.63887 2.76543 1.93962 2.93136 2.93335 2.93150 2.09646 2.93111 2.93337 2.93269 2.09647 2.09538 2.09574 2.94217 2.94355 2.90655 2.09448 2.09269 2.09718 2.09720 2.09268 2.94442 2.94435 2.09287 2.09327 2.09774 2.09756 2.09326 2.90786 2.08963 2.08947 2.08674 2.08780 2.69160 2.67181 2.66552 2.67011 2.07059 2.67156 2.06918 2.67300 2.06988 2.06941 2.08045 2.08498 2.09062 2.03805 2.00911 2.10485 2.11636 2.07670 2.04354 1.90749 1.90682 1.90632 1.97693 1.87935 1.88574 1.90701 1.90668 1.90607 1.97838 1.87930 1.88516 1.90354 1.92099 1.92370 1.92029 1.92362 1.87166 1.93841 1.95365 1.87710 1.94145 1.87678 1.87234 1.98271 1.92865 1.88739 1.91333 1.88195 1.86536 1.97879 1.88840 1.92702 1.88581 1.91217 1.86776 1.97378 1.97805 1.82659 1.93921 1.86819 1.86768 1.98730 1.92994 1.88963 1.89389 1.89036 1.86875 1.98987 1.88729 1.93038 1.88982 1.89372 1.86861 2.07258 2.22409 1.98635 1.96958 1.90430 1.88403 1.90645 1.88959 1.90913 1.91067 1.84481 1.92375 1.93687 1.92387 1.92247 2.07495 2.12259 2.08486 2.11786 2.06533 2.09639 2.09928 2.07521 2.10867 2.09744 2.06522 2.12032 2.09657 2.08900 2.09760 2.09178 2.09210 2.09931 1.84105 1.92649 1.91650 1.93316 1.91739 1.92749 1.73542 -2.46054 -0.38353 -2.00778 1.17660 -1.19777 2.03491 3.12238 1.03338 -1.09569 -1.13957 1.08762 3.11638 -3.07648 0.04393 -0.06267 3.09730 -2.87173 0.28824 -1.47136 2.68919 0.61609 1.34373 -0.77890 -2.85200 1.08262 -3.09234 -1.03141 -1.08934 1.01888 3.07981 3.13456 -1.04040 1.02054 -0.97480 -3.13360 1.11350 1.15555 -1.00325 -3.03934 -3.04363 1.08075 -0.95533 0.97352 3.11110 -1.12988 -1.15720 0.98039 3.02258 3.04565 -1.09994 0.94226 -1.08780 3.08673 1.02627 1.08557 -1.02309 -3.08354 -3.13926 1.03527 -1.02519 0.98300 -1.10839 3.13614 -1.14781 3.04398 1.00532 3.05124 0.95985 -1.07881 -0.96782 1.13489 -3.10739 1.16318 -3.01730 -0.97640 -3.03924 -0.93653 1.10437 0.85023 3.01735 -1.24116 -1.33141 0.83571 2.86039 2.89941 -1.21665 0.80803 -0.85348 1.23938 -3.01475 1.33500 -2.85532 -0.82627 -2.90286 -0.81000 1.21906 1.05631 -2.10558 -1.12365 1.99765 3.11151 -0.05037 1.41526 -0.74201 -2.76494 -0.83211 -2.98938 1.27088 -2.86552 1.26040 -0.76253 -1.41522 2.76668 0.74429 0.82986 -1.27143 2.98937 2.86359 0.76230 -1.26009 -1.10679 -3.13646 1.01209 1.01462 -1.01504 3.13350 3.09215 1.06248 -1.07216 0.13424 -3.10004 -3.04920 -0.00030 3.10611 -0.02843 0.00754 -3.12699 3.04407 -0.07602 -0.00759 -3.12768 -0.00693 3.14108 3.12747 -0.00770 0.00824 -3.13498 3.12764 -0.01558 -0.00099 -3.14095 3.13415 -0.00581 0.00002 -0.00004 -0.00001 -0.00003 -0.00001 -0.00004 0.00001 0.00000 0.00003 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00006 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 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0.00003 -0.00007 0.00003 0.00000 -0.00003 0.00005 -0.00002 0.00002 0.00003 -0.00005 0.00007 0.00003 -0.00006 -0.00005 -0.00002 0.00002 0.00004 -0.00001 0.00002 -0.00001 -0.00006 0.00001 0.00000 0.00001 0.00002 -0.00003 -0.00001 0.00002 -0.00002 0.00007 -0.00003 0.00002 -0.00004 0.00000 -0.00001 0.00001 0.00000 -0.00007 -0.00004 0.00003 -0.00012 0.00007 0.00014 -0.00045 0.00012 -0.00011 0.00040 0.00004 -0.00001 -0.00022 0.00023 0.00000 -0.00008 0.00006 0.00003 -0.00002 0.00004 -0.00002 -0.00002 -0.00001 0.00003 0.00002 -0.00003 0.00002 0.00000 -0.00002 0.00002 -0.00007 -0.00006 0.00003 0.00004 0.00003 0.00002 0.00080 0.00111 0.00111 -0.00073 -0.00094 0.00021 0.00012 -0.00004 -0.00002 -0.00002 0.00003 0.00005 0.00008 -0.00006 0.00001 -0.00041 -0.00047 -0.00002 -0.00007 -0.00065 -0.00042 -0.00058 -0.00104 -0.00081 -0.00097 0.00008 0.00010 0.00006 0.00006 0.00007 0.00003 0.00008 0.00009 0.00005 -0.00003 -0.00007 -0.00002 -0.00002 -0.00006 -0.00002 -0.00005 -0.00009 -0.00005 0.00001 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-0.00027 0.00029 -0.00002 -0.00006 0.00004 0.00002 -0.00001 0.00004 -0.00003 0.00000 -0.00003 0.00004 0.00001 -0.00004 0.00002 0.00000 -0.00003 0.00003 -0.00003 0.00000 0.00001 -0.00002 0.00002 0.00002 0.00105 0.00146 0.00144 -0.00085 -0.00090 0.00003 0.00011 -0.00009 -0.00005 -0.00008 0.00008 0.00009 0.00012 -0.00008 -0.00012 -0.00062 -0.00059 0.00023 0.00026 -0.00022 0.00004 -0.00032 -0.00104 -0.00079 -0.00115 0.00007 0.00017 0.00012 0.00003 0.00013 0.00009 0.00005 0.00015 0.00011 -0.00008 -0.00015 -0.00006 -0.00009 -0.00016 -0.00007 -0.00009 -0.00016 -0.00007 0.00005 0.00007 0.00007 0.00006 0.00007 0.00008 0.00006 0.00008 0.00008 0.00000 -0.00014 -0.00005 -0.00005 -0.00019 -0.00010 0.00001 -0.00014 -0.00005 0.00000 -0.00008 -0.00009 -0.00003 -0.00011 -0.00012 -0.00004 -0.00012 -0.00012 0.00006 0.00013 0.00021 0.00003 0.00010 0.00018 0.00004 0.00011 0.00018 0.00006 0.00015 0.00009 0.00008 0.00018 0.00012 0.00001 0.00010 0.00005 -0.00003 0.00004 0.00007 -0.00004 0.00003 0.00006 0.00000 0.00007 0.00010 0.00008 0.00005 0.00012 0.00008 0.00013 0.00009 -0.00004 -0.00008 -0.00005 -0.00005 -0.00008 -0.00005 -0.00001 -0.00004 -0.00001 -0.00007 -0.00020 -0.00019 -0.00004 -0.00016 -0.00015 -0.00013 -0.00025 -0.00024 0.00059 0.00040 0.00014 0.00050 0.00031 0.00005 0.00072 0.00053 0.00027 0.00026 0.00018 0.00031 0.00023 -0.00017 -0.00014 -0.00021 -0.00018 -0.00018 -0.00013 -0.00010 -0.00005 0.00005 0.00000 0.00002 -0.00003 -0.00006 0.00001 -0.00011 -0.00004 0.00008 0.00001 0.00013 0.00007 2.82672 2.66594 2.68215 2.80264 2.80846 2.48524 2.63885 2.76538 1.93970 2.93140 2.93340 2.93156 2.09646 2.93111 2.93344 2.93268 2.09648 2.09540 2.09578 2.94221 2.94356 2.90660 2.09448 2.09273 2.09716 2.09719 2.09268 2.94446 2.94441 2.09288 2.09329 2.09773 2.09754 2.09327 2.90799 2.08959 2.08934 2.08680 2.08778 2.69170 2.67177 2.66546 2.67015 2.07061 2.67159 2.06919 2.67299 2.06988 2.06940 2.08047 2.08499 2.09060 2.03834 2.00919 2.10485 2.11631 2.07663 2.04342 1.90746 1.90680 1.90635 1.97698 1.87933 1.88573 1.90698 1.90676 1.90604 1.97831 1.87932 1.88519 1.90354 1.92109 1.92367 1.92032 1.92359 1.87159 1.93838 1.95367 1.87710 1.94144 1.87675 1.87239 1.98268 1.92872 1.88734 1.91336 1.88201 1.86528 1.97882 1.88842 1.92695 1.88585 1.91212 1.86779 1.97383 1.97803 1.82664 1.93920 1.86811 1.86769 1.98731 1.92997 1.88963 1.89388 1.89033 1.86874 1.98986 1.88738 1.93035 1.88983 1.89363 1.86864 2.07256 2.22413 1.98633 1.96931 1.90444 1.88403 1.90631 1.88963 1.90935 1.91014 1.84500 1.92365 1.93736 1.92389 1.92240 2.07469 2.12287 2.08485 2.11780 2.06536 2.09641 2.09928 2.07525 2.10864 2.09744 2.06518 2.12036 2.09658 2.08896 2.09762 2.09177 2.09207 2.09934 1.84101 1.92649 1.91651 1.93315 1.91741 1.92751 1.73648 -2.45908 -0.38209 -2.00864 1.17570 -1.19774 2.03502 3.12229 1.03334 -1.09577 -1.13949 1.08771 3.11650 -3.07657 0.04382 -0.06329 3.09671 -2.87150 0.28850 -1.47158 2.68923 0.61577 1.34269 -0.77969 -2.85314 1.08269 -3.09217 -1.03128 -1.08931 1.01902 3.07990 3.13461 -1.04025 1.02064 -0.97488 -3.13375 1.11344 1.15546 -1.00341 -3.03940 -3.04372 1.08059 -0.95540 0.97357 3.11117 -1.12981 -1.15714 0.98046 3.02266 3.04571 -1.09987 0.94234 -1.08779 3.08659 1.02622 1.08552 -1.02328 -3.08365 -3.13926 1.03513 -1.02524 0.98300 -1.10848 3.13605 -1.14784 3.04387 1.00521 3.05120 0.95973 -1.07893 -0.96776 1.13503 -3.10719 1.16321 -3.01720 -0.97623 -3.03920 -0.93642 1.10455 0.85028 3.01750 -1.24106 -1.33133 0.83589 2.86051 2.89942 -1.21655 0.80807 -0.85351 1.23942 -3.01468 1.33496 -2.85529 -0.82621 -2.90286 -0.80993 1.21916 1.05639 -2.10553 -1.12353 1.99774 3.11164 -0.05028 1.41522 -0.74209 -2.76499 -0.83215 -2.98946 1.27083 -2.86553 1.26035 -0.76254 -1.41529 2.76648 0.74410 0.82983 -1.27159 2.98922 2.86346 0.76205 -1.26033 -1.10620 -3.13606 1.01222 1.01512 -1.01474 3.13355 3.09287 1.06301 -1.07189 0.13450 -3.09986 -3.04889 -0.00007 3.10594 -0.02857 0.00734 -3.12717 3.04389 -0.07615 -0.00769 -3.12773 -0.00688 3.14108 3.12750 -0.00773 0.00818 -3.13497 3.12752 -0.01562 -0.00090 -3.14093 3.13429 -0.00574 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000131 0.000014 0.005310 0.000881 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.370586e-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 1 1 2 2 3 3 4 4 4 5 5 5 5 6 6 6 6 7 7 8 8 8 8 9 9 10 10 11 11 11 12 12 13 13 15 15 15 16 16 17 17 18 19 19 20 20 21 21 22 23 23 23 16 17 18 23 11 14 14 15 38 7 9 12 24 7 10 13 25 26 27 9 10 14 28 29 30 31 32 12 13 33 34 35 36 37 16 39 40 41 42 18 19 20 21 43 22 44 22 45 46 47 48 49 1.4958 1.4108 1.4193 1.4831 1.4862 1.3152 1.3964 1.4634 1.0264 1.5512 1.5523 1.5513 1.1094 1.5511 1.5523 1.5519 1.1094 1.1088 1.109 1.5569 1.5577 1.5381 1.1084 1.1074 1.1098 1.1098 1.1074 1.5581 1.5581 1.1075 1.1077 1.1101 1.11 1.1077 1.5388 1.1058 1.1057 1.1043 1.1048 1.4243 1.4139 1.4105 1.413 1.0957 1.4137 1.095 1.4145 1.0953 1.0951 1.1009 1.1033 1.1063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 18 11 14 14 15 7 7 7 9 9 12 7 7 7 10 10 13 5 5 5 6 6 26 9 9 9 10 10 14 5 5 5 8 8 29 6 6 6 8 8 31 3 3 3 12 12 13 5 5 5 11 11 34 6 6 6 11 11 36 3 3 4 4 4 4 16 16 39 1 1 1 15 15 41 1 1 18 2 2 17 17 17 21 18 18 22 19 19 22 20 20 21 2 2 2 47 47 48 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 17 23 14 15 38 38 9 12 24 12 24 24 10 13 25 13 25 25 6 26 27 26 27 27 10 14 28 14 28 28 8 29 30 29 30 30 8 31 32 31 32 32 12 13 33 13 33 33 11 34 35 34 35 35 11 36 37 36 37 37 4 8 8 16 39 40 39 40 40 15 41 42 41 42 42 18 19 19 17 20 20 21 43 43 22 44 44 22 45 45 21 46 46 47 48 49 48 49 49 116.7719 115.1134 120.5993 121.2588 118.986 117.0863 109.2908 109.2528 109.2242 113.2697 107.6785 108.045 109.2635 109.2449 109.2096 113.3527 107.6758 108.012 109.0649 110.0647 110.2197 110.0245 110.2154 107.2384 111.0629 111.9361 107.5497 111.237 107.5314 107.2771 113.6007 110.5035 108.1393 109.6258 107.8279 106.8773 113.3761 108.1972 110.4099 108.0492 109.5591 107.0149 113.0891 113.3339 104.656 111.1087 107.0393 107.01 113.8641 110.5775 108.2675 108.5118 108.3095 107.0714 114.0112 108.1336 110.6029 108.2786 108.5023 107.0633 118.75 127.4309 113.8093 112.8488 109.1082 107.9468 109.2315 108.2653 109.385 109.4734 105.6999 110.2225 110.9745 110.2299 110.1492 118.8859 121.6152 119.4539 121.3445 118.3345 120.1143 120.28 118.9008 120.818 120.1745 118.3282 121.4854 120.1244 119.691 120.1835 119.85 119.8685 120.2814 105.4842 110.38 109.8076 110.7622 109.8583 110.4371 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 17 17 17 16 16 23 23 18 18 18 14 14 14 11 11 15 15 38 38 14 14 14 38 38 38 9 9 9 12 12 12 24 24 24 7 7 7 12 12 12 24 24 24 7 7 7 9 9 9 24 24 24 10 10 10 13 13 13 25 25 25 7 7 7 13 13 13 25 25 25 7 7 7 10 10 10 25 25 25 10 10 10 14 14 14 28 28 28 9 9 9 14 14 14 28 28 28 9 9 10 10 28 28 3 3 3 13 13 13 33 33 33 3 3 3 12 12 12 33 33 33 4 4 4 39 39 39 40 40 40 1 1 19 19 1 1 18 18 2 2 17 17 17 17 43 43 18 18 44 44 19 19 45 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 16 16 16 17 17 18 18 23 23 23 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 15 41 42 18 19 17 20 47 48 49 12 13 33 4 8 3 8 3 8 16 39 40 16 39 40 6 26 27 6 26 27 6 26 27 8 29 30 8 29 30 8 29 30 11 34 35 11 34 35 11 34 35 5 26 27 5 26 27 5 26 27 8 31 32 8 31 32 8 31 32 11 36 37 11 36 37 11 36 37 5 29 30 5 29 30 5 29 30 6 31 32 6 31 32 6 31 32 3 4 3 4 3 4 5 34 35 5 34 35 5 34 35 6 36 37 6 36 37 6 36 37 1 41 42 1 41 42 1 41 42 2 20 2 20 21 43 21 43 22 44 22 44 22 45 22 45 21 46 21 46 20 46 20 99.4325 -140.9785 -21.9748 -115.0375 67.4142 -68.6272 116.592 178.8992 59.2084 -62.7784 -65.2928 62.316 178.5555 -176.2694 2.5173 -3.5909 177.4622 -164.538 16.5151 -84.3028 154.0793 35.2995 76.9903 -44.6277 -163.4074 62.0295 -177.1779 -59.0953 -62.4149 58.3777 176.4603 179.5972 -59.6102 58.4724 -55.8518 -179.5422 63.7988 66.2082 -57.4822 -174.1411 -174.3872 61.9223 -54.7366 55.7784 178.2532 -64.7374 -66.3028 56.1719 173.1813 174.5031 -63.0221 53.9873 -62.3262 176.8566 58.8012 62.1985 -58.6187 -176.674 -179.8665 59.3163 -58.739 56.3218 -63.5063 179.6874 -65.7648 174.4071 57.6008 174.8232 54.9951 -61.8111 -55.4518 65.0245 -178.0406 66.6452 -172.8785 -55.9436 -174.1355 -53.6593 63.2756 48.7145 172.8815 -71.1131 -76.2841 47.8828 163.8883 166.1242 -69.7088 46.2966 -48.901 71.0114 -172.7324 76.4898 -163.5978 -47.3416 -166.3218 -46.4094 69.8468 60.522 -120.6407 -64.3803 114.457 178.2767 -2.886 81.0884 -42.5139 -158.4192 -47.6763 -171.2786 72.8161 -164.1822 72.2154 -43.6899 -81.0861 158.5188 42.6446 47.5475 -72.8475 171.2783 164.0716 43.6765 -72.1977 -63.4146 -179.7061 57.9882 58.1337 -58.1578 179.5365 177.1671 60.8757 -61.43 7.6915 -177.6194 -174.7062 -0.0171 177.9669 -1.6288 0.4323 -179.1635 174.4124 -4.3558 -0.4349 -179.203 -0.397 179.9709 179.1909 -0.4413 0.4718 -179.6212 179.2003 -0.8928 -0.0565 -179.9631 179.5738 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 288.2154999999998 AuxInfo=1/0/N:23,22,21,20,19,15,16,7,9,10,12,13,5,6,8,11,18,17,14,4,3,2,1/E:(9,10)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,17.3,18.3,19.3,21.2/rA:49OON2NCCCCCCCCCC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;;s5s8;s6s8;s3;s5s11;s6s11;s3s4s8;s4;s1s15;s1;s2s17;s17;s18;s19;s20s21;s2;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s4;s15;s15;s16;s16;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.780034 0.000000 4.886836 5.900996 0.000000 2.861067 3.779831 2.318573 0.000000 7.330860 7.295415 3.244340 4.499386 0.000000 6.942046 6.752418 3.244444 4.500266 2.506145 0.000000 7.850426 7.565431 3.853997 5.169922 1.531472 1.531381 0.000000 5.041932 4.771168 2.488254 2.457971 2.556336 2.556413 2.949629 0.000000 6.232929 5.959047 3.111129 3.507334 1.532134 2.960371 2.506944 1.530756 0.000000 5.759952 5.264638 3.110880 3.508161 2.960275 1.532159 2.506944 1.530641 2.560123 0.000000 6.306574 7.084374 1.461986 3.688265 2.559353 2.559419 2.949143 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2.835782 2.448029 2.450179 1.413728 1.414492 0.000000 3.060821 1.483082 6.174193 3.955024 7.502229 7.921091 8.339950 5.393293 6.064345 6.586763 7.495011 7.753425 8.161593 5.130817 4.183158 4.229816 3.142394 2.449629 4.466869 3.496574 5.117126 4.726706 0.000000 6.979793 6.611940 4.274265 5.454942 1.109399 3.491328 2.184100 3.530861 2.164761 3.977925 3.537297 2.168745 3.981072 4.242524 6.501469 6.614515 6.172085 6.041826 5.961621 5.695927 5.601549 5.461071 8.070576 0.000000 8.182078 7.501683 4.282624 5.384186 3.491252 1.109403 2.183795 3.529563 3.977668 2.164739 3.538626 3.981164 2.168861 4.225539 6.462939 7.460217 7.993334 7.727472 8.462315 7.955708 8.662693 8.419541 8.733259 4.337124 0.000000 8.365432 7.975747 4.529457 6.112735 2.194530 2.193894 1.108827 4.047827 3.500686 3.499843 3.318753 2.756635 2.758104 4.739532 7.146971 7.686995 7.879159 7.754161 7.925855 7.679299 7.843546 7.719731 9.373758 2.520725 2.517854 0.000000 8.034924 7.059660 4.815351 5.734870 2.196663 2.196488 1.109017 3.328795 2.766354 2.763215 4.055915 3.500464 3.500910 4.521014 7.010224 7.632127 7.420863 6.984053 7.636290 6.771384 7.432888 7.000939 8.481165 2.515811 2.517119 1.785569 0.000000 4.705956 3.256022 3.395757 2.441551 3.517357 3.515782 3.914212 1.108352 2.166364 2.166760 4.071262 4.231060 4.225764 2.146327 3.902592 4.676162 4.312747 3.644972 5.145749 3.989503 5.388247 4.874531 4.573404 4.303656 4.304417 4.999698 3.994936 0.000000 4.659719 4.132711 3.316208 3.482687 2.200011 3.977772 3.503144 2.192843 1.107402 3.521858 3.567643 2.834669 4.379701 2.719332 4.578727 4.600718 3.783235 3.537435 3.866518 3.378304 3.712738 3.466723 5.578732 2.519130 5.021110 4.360282 3.788992 2.561594 0.000000 6.072903 4.817050 4.253968 4.341947 2.171118 3.412445 2.775170 2.171088 1.109778 2.875638 4.211784 3.526545 4.412499 3.486424 5.690652 6.056804 5.233918 4.605609 5.502147 4.246787 5.196414 4.569704 6.288866 2.436403 4.225477 3.768763 2.548571 2.380558 1.780882 0.000000 6.965028 5.585677 4.266819 4.293539 3.413187 2.171903 2.772913 2.174661 2.878104 1.109793 4.218273 4.417996 3.528706 3.480800 5.671334 6.657488 6.617519 5.995707 7.291720 6.130452 7.394617 6.847796 6.831149 4.222308 2.438981 3.765533 2.543173 2.385256 3.889043 2.743524 0.000000 6.330976 5.449028 3.337191 3.377974 3.980255 2.198824 3.501986 2.192622 3.521011 1.107398 3.577575 4.388969 2.836111 2.700848 4.532944 5.762520 6.344476 5.985254 7.155590 6.508726 7.591635 7.295633 6.505283 5.021651 2.516958 4.358469 3.785495 2.561984 4.351683 3.886126 1.782476 0.000000 6.201553 7.116695 2.065984 4.396564 3.510815 3.512352 3.898103 4.079307 4.238813 4.246109 1.107497 2.160000 2.159577 3.284527 4.635887 5.003825 6.271096 6.808031 6.322525 7.342231 6.888278 7.377441 8.205931 4.298635 4.297905 3.956578 4.987816 5.114002 4.479599 5.267423 5.273139 4.488428 0.000000 5.446953 6.105111 2.658705 4.321227 2.200327 3.972527 3.502696 3.545827 2.825696 4.374672 2.179620 1.107710 3.512825 3.216757 4.876646 4.732802 4.961691 5.401316 4.647863 5.539362 4.800386 5.252443 7.381054 2.532491 5.017901 3.786606 4.362183 4.449391 2.617065 3.806021 5.138092 5.072748 2.556839 0.000000 7.090902 7.536282 3.443537 5.475887 2.172168 3.431221 2.783853 4.210693 3.527365 4.431525 2.178700 1.110074 2.899861 4.157738 6.117381 6.246656 6.675039 6.990116 6.425955 7.062579 6.496901 6.819371 8.857299 2.438624 4.246841 2.549825 3.772777 5.266984 3.807536 4.323860 5.135153 5.164800 2.365820 1.783603 0.000000 7.869665 8.049100 3.445929 5.424895 3.430654 2.170886 2.784630 4.205513 4.425584 3.527126 2.178192 2.899644 1.109980 4.141498 6.085370 6.827413 7.815857 7.982609 8.027949 8.346564 8.382186 8.536801 9.247066 4.249812 2.434402 2.552118 3.773823 5.262459 5.158548 5.132480 4.323611 3.805767 2.364666 3.905862 2.792570 0.000000 6.907770 7.046252 2.664253 4.220875 3.969576 2.201199 3.503062 3.536108 4.363899 2.826541 2.179458 3.512745 1.107704 3.184498 4.814938 5.845090 7.086728 7.224049 7.580433 7.830756 8.153733 8.272018 8.087614 5.016809 2.534633 3.788450 4.362832 4.440861 5.060137 5.130442 3.808983 2.617844 2.556114 4.324288 3.906131 1.783429 0.000000 2.897031 2.131219 3.242507 1.026403 4.887613 4.953386 5.562657 2.586033 3.647175 3.741509 4.522721 5.015502 5.075759 2.095870 2.136094 2.941867 3.020295 2.721472 4.201044 3.769361 4.940727 4.765230 3.097894 5.700575 5.799257 6.548887 5.901678 2.118685 3.491391 4.194719 4.286222 3.655402 5.302238 4.897566 6.114765 6.168392 5.000835 0.000000 2.700382 3.704490 3.799846 2.103272 6.577261 6.352328 7.224274 4.539767 5.662852 5.402144 5.272458 6.185191 5.935947 3.356002 1.105784 2.170605 3.788083 4.202110 4.928132 5.548341 6.115417 6.377623 3.800308 7.467330 7.126182 8.051349 7.792172 4.385604 5.438643 6.417283 6.175500 4.966780 5.640681 5.963761 7.179006 6.946175 5.520977 2.413378 0.000000 3.425235 4.775289 2.442538 2.088368 5.643395 5.371054 6.255255 4.109937 5.122983 4.823784 3.824558 4.927865 4.602561 2.622261 1.105699 2.157988 4.289250 4.927685 5.060153 6.101525 6.206400 6.659987 5.274656 6.577375 6.173381 6.912813 7.019631 4.410290 5.001213 6.071462 5.805788 4.465721 3.986745 4.775163 5.799224 5.500545 4.193314 2.990578 1.804707 0.000000 2.085811 4.702487 4.170332 3.453138 6.895918 7.377255 7.912357 5.636600 6.233137 6.776706 5.501072 6.127650 6.668770 4.259742 2.191728 1.104254 3.271465 4.428415 3.802388 5.665973 5.192786 5.984404 4.836809 7.579575 8.321227 8.576340 8.637784 5.737303 5.662412 7.146042 7.658700 6.634547 5.548030 5.523653 6.989378 7.507862 6.493134 3.918880 2.509858 2.512542 0.000000 2.144856 4.274462 2.926396 2.757990 5.216371 6.070100 6.367100 4.352764 4.651653 5.612546 4.117837 4.462731 5.446829 3.076686 2.182697 1.104816 2.560347 3.689398 2.795282 4.670327 4.000606 4.798087 4.944926 5.822794 7.102345 7.006849 7.099278 4.637419 4.017910 5.613920 6.486723 5.730031 4.293032 3.774131 5.347571 6.260035 5.536475 3.316765 3.090436 2.505382 1.811212 0.000000 2.694060 4.640973 5.110489 4.726468 6.226079 7.805378 7.663843 5.827731 5.560874 7.315150 6.013631 5.728632 7.436595 5.031528 4.449032 3.064040 2.167256 3.439059 1.095710 3.922861 2.187088 3.448125 5.207398 6.421083 8.903612 8.295916 8.223362 5.907471 4.551055 6.279425 7.974564 7.679220 6.244199 4.745415 6.515720 8.178261 7.768830 4.820894 5.095813 5.035609 3.441163 2.584188 0.000000 4.597146 2.620669 6.274735 4.901554 5.845735 7.126013 6.857548 4.703751 4.413807 6.030511 7.066031 6.590332 7.763662 5.215817 5.809818 5.603909 3.437515 2.157388 3.921899 1.094964 3.449943 2.194205 3.654793 5.955931 8.001693 7.847140 6.718514 3.987977 3.775619 4.181297 5.963266 6.548109 7.958423 6.195875 7.573291 8.698174 8.168757 4.114760 6.105227 6.760164 6.558174 5.600304 5.017382 0.000000 4.636683 5.337582 6.282538 6.063043 6.031550 8.150489 7.556504 6.247758 5.411807 7.737458 6.810679 5.967985 8.132654 6.033470 6.315401 5.219135 3.440947 3.922099 2.174715 3.441599 1.095331 2.181390 6.188045 5.807714 9.237247 8.149244 7.880781 6.281388 4.312507 5.795025 8.141157 8.391135 7.224094 4.998491 6.630321 8.782247 8.737621 5.941436 7.023473 6.951516 5.838232 4.606230 2.516881 4.361367 0.000000 5.340808 4.603664 6.800291 6.141784 5.844884 7.841406 7.165347 5.762400 4.860741 7.169870 7.308780 6.406016 8.293947 6.120999 6.856241 6.194589 3.930860 3.438494 3.443737 2.177114 2.182232 1.095082 5.608446 5.559288 8.822943 7.930684 7.136916 5.479973 3.926478 4.758420 7.235372 7.905645 8.033412 5.746418 7.178640 9.038378 8.928634 5.677967 7.425026 7.659472 7.057955 5.803495 4.356671 2.531063 2.517392 0.000000 3.864558 2.069634 6.446229 4.129022 7.842616 7.931759 8.499299 5.516162 6.392090 6.506003 7.764928 8.160357 8.242889 5.338143 4.431440 4.814442 4.094414 3.341422 5.463973 4.322519 6.113196 5.639873 1.100929 8.494260 8.638112 9.558439 8.589779 4.615169 6.081201 6.557662 6.680444 6.282435 8.510847 7.920221 9.269971 9.348867 8.062664 3.243030 3.872480 5.456289 5.399809 5.599494 6.191510 4.292212 7.198172 6.473856 0.000000 2.383412 2.134606 6.018510 3.871768 7.746658 8.174503 8.652746 5.710591 6.415261 6.938073 7.420389 7.778266 8.206788 5.147520 3.706764 3.565156 2.888653 2.731252 4.203568 3.983812 5.108852 5.022365 1.103326 8.351825 9.026889 9.634715 8.925160 5.048174 5.862785 6.806916 7.338055 6.796544 8.005084 7.326123 8.863792 9.273950 8.074465 3.231373 3.240454 4.780735 3.984657 4.410271 4.745893 4.391402 6.131937 6.003762 1.813989 0.000000 3.723418 2.129653 7.097309 4.955288 8.147202 8.759654 9.048462 6.186773 6.675340 7.424489 8.368989 8.481213 9.076536 6.047890 5.202615 5.057937 3.556992 2.750354 4.700743 3.460108 5.150086 4.634615 1.106308 8.603469 9.583734 10.088806 9.114169 5.325516 6.107590 6.786602 7.576405 7.429863 9.096854 8.046422 9.573752 10.149541 9.073708 4.075243 4.860136 6.304601 5.623792 5.700163 5.493650 3.497011 6.176905 5.402901 1.806498 1.814848 0.000000 0.4380175 0.1839246 0.1695163 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= 275 275 275 275 275 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 18145 NPrTT= 91512 LenC2= 16401 LenP2D= 51827. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 6.31D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 275 275 275 275 276 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -997.764963597884 -997.917351268513 -0.152387670629 -998.112214260314 -0.194862991801 -995.485093881801 2.627120378513 -997.846542362813 -2.361448481012 -998.171240353366 -0.324697990553 -998.194519217085 -0.023278863719 -998.194980639685 -0.000461422600 -998.195224196104 -0.000243556419 -998.195240391353 -0.000016195249 -998.195179696962 0.000060694391 -998.195180449417 -0.000000752455 -998.195180467611 -0.000000018194 -998.195180653264 -0.000000185652 -998.195180679463 -0.000000026199 -998.195180680847 -0.000000001385 -998.195180680982 -0.000000000135 -998.195180680979 0.000000000003 -998.195180681 18 9.947232453184e+02 -6.280844726461e+03 2.310386579683e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807738276. IVT= 261168 IEndB= 261168 NGot= 4160749568 MDV= 3364343745 LenX= 3364343745 LenY= 3364263780 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.57843042e-01 5.90437334e-01 2.48404705e-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 8 8 7 7 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 -0.015075332 0.023900198 -0.024868137 -0.033538539 0.010120827 0.021750117 0.008225842 -0.028691817 -0.010256761 0.001962489 0.013634525 0.012129815 0.000310311 -0.002458630 0.002494627 0.000885312 -0.000527610 -0.003445992 -0.002466374 0.002424328 0.000848435 0.020172292 -0.001569953 0.002341696 -0.004218710 0.005039613 0.004983437 -0.003393910 0.007551359 -0.001377541 0.009021456 -0.009877759 -0.003215769 -0.012237198 0.003817901 0.002323014 -0.011481738 0.005440257 -0.001614844 -0.008602299 0.016874552 0.005675540 0.007690731 -0.009796253 -0.010033904 -0.011925757 -0.021205397 0.010703600 0.005801915 -0.015594308 -0.001077880 0.014438927 0.006899361 0.000149430 0.013005804 -0.008731335 0.004239802 0.008343148 0.007489165 0.002860605 0.008962467 -0.008289673 0.001189424 0.009834764 0.005658312 0.005632862 -0.003658947 0.005799582 -0.014961818 -0.003685307 0.000208146 0.006778617 -0.002070248 0.005089906 -0.005430739 -0.007131558 -0.001996979 -0.001729190 0.000204257 0.007334032 0.002983957 0.006190946 0.003916606 0.002149313 0.003564608 -0.004265589 0.003592160 -0.000033275 0.007026902 0.003332557 0.000004567 0.007451331 0.002520410 0.004609579 -0.001207852 -0.004561531 -0.002030189 -0.005847509 -0.002579125 0.004361385 -0.005111474 0.001527632 -0.007935995 -0.002201416 -0.000655062 -0.007658416 -0.001357924 -0.002793294 0.005030647 -0.003091704 -0.003588297 0.000499591 0.006054974 -0.002337720 -0.002993349 -0.005461031 -0.006995230 -0.004029127 -0.007848186 0.000881221 0.000340746 -0.009882650 -0.000029900 0.003519443 0.001374398 0.007658327 -0.003105843 -0.005575326 -0.002337801 -0.003278476 0.005994265 0.000635451 0.005110194 -0.003886730 0.000644582 0.005056908 0.002649776 0.002675768 -0.004799188 0.002120861 0.002408661 0.000536196 -0.004697174 -0.007646510 0.007665248 0.005303101 -0.003574015 0.033538539 0.008241006 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -998.222974121021 -998.222983339956 -0.000009218935 -998.222983186465 0.000000153491 -998.222983384454 -0.000000197988 -998.222983393870 -0.000000009416 -998.222983395669 -0.000000001800 -998.222983395997 -0.000000000327 -998.222983395979 0.000000000018 -998.222983396 8 9.931078121183e+02 -6.469541682441e+03 2.405969328727e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807738276. IVT= 261168 IEndB= 261168 NGot= 4160749568 MDV= 3364343745 LenX= 3364343745 LenY= 3364263780 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.787326 -18.778169 -13.991015 -13.939110 -9.964295 -9.962187 -9.943690 -9.942631 -9.941664 -9.917143 -9.911615 -9.911010 -9.910924 -9.910389 -9.903444 -9.896516 -9.887761 -9.887227 -9.883085 -9.881057 -9.876848 -9.874103 -9.874031 -0.963875 -0.944118 -0.854045 -0.787850 -0.776184 -0.743042 -0.704046 -0.685514 -0.684647 -0.679606 -0.653597 -0.636790 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1.447708 1.465336 1.499901 1.512682 1.566568 1.651439 1.768816 1.783505 22.275607 22.451633 22.513273 22.526774 22.534560 22.552139 22.581599 22.606030 22.609264 22.627902 22.652875 22.661124 22.666718 22.689460 22.690120 22.702336 22.707662 22.723440 22.767104 31.542820 31.645409 41.565724 41.571695 29.117632 29.117096 22.045605 22.045931 15.955986 15.955923 15.958635 15.956278 15.958500 15.957843 15.955990 15.953857 15.955341 15.956284 15.959468 15.957149 15.959066 15.958992 15.957502 15.957354 15.957300 15.957195 15.957261 2.438361 2.597441 1.824450 1.678099 1.578589 1.524415 1.478399 1.677748 1.642689 1.396128 1.678866 1.510502 1.656114 1.413325 1.568618 1.516116 1.428236 1.618965 1.530952 1.336451 1.306675 1.396968 1.542962 1.476039 1.029615 1.300932 1.262395 1.353871 1.385837 1.225924 1.219024 0.998227 1.247995 1.213421 1.081356 1.255341 1.337496 1.115902 1.254507 1.252558 1.212302 1.351060 1.252620 1.367371 1.209109 1.191327 1.371458 1.713891 1.464226 1.494009 1.254361 1.306100 1.492215 1.399203 1.840628 1.371400 1.981632 1.385980 1.606244 1.858952 1.778216 1.787905 1.450659 1.610604 1.853099 1.981033 2.031797 1.480823 1.288622 1.443260 1.413529 1.222922 1.073479 1.120535 1.079183 1.286763 1.240942 1.199716 1.221900 1.174590 1.202831 1.212055 1.256255 1.218671 1.230047 1.343542 1.539795 1.429513 1.587968 1.417824 1.280758 1.346178 1.564078 1.831672 1.252592 1.530592 1.524511 1.150947 1.410975 1.309116 1.380553 1.481661 1.468597 1.381465 1.419395 1.288494 1.392565 1.510380 1.462495 1.597278 1.622560 1.423309 1.393523 1.463684 1.490428 1.412759 1.316809 1.363158 2.040896 1.478019 1.549175 1.568206 1.413479 2.054092 1.672011 1.732087 2.085493 1.653329 1.906161 1.910270 1.794440 2.035484 2.058742 1.763707 1.757493 1.767713 1.847674 1.638857 1.778748 2.151987 1.890153 2.162575 2.289393 2.023741 2.172812 2.279906 2.432458 2.297208 1.998650 1.976703 1.856746 2.369803 1.807001 2.212602 2.356368 2.284305 2.112097 2.124902 2.539865 2.281829 2.040065 2.070900 2.214659 1.916368 3.306226 1.929577 1.982109 1.813921 1.881637 1.994952 2.058994 2.137942 2.773098 2.341288 2.326211 2.237902 2.153035 2.050432 2.112620 2.122104 2.375532 2.391004 2.537918 2.711180 2.696590 2.890526 2.929759 2.814774 2.784605 2.866439 2.983666 2.953835 2.897932 3.031472 2.864049 2.941229 2.934841 2.916108 2.820083 2.988638 3.114778 2.972267 3.053991 2.883962 2.977375 2.654345 2.788708 2.706391 2.872306 2.726227 2.818361 2.763122 2.783313 2.816989 2.839457 2.730102 2.764021 2.796567 2.833699 2.748306 2.783500 2.791342 3.116288 2.795876 2.765403 2.843732 2.922013 3.111649 2.989309 2.928264 3.047614 3.409875 3.607786 3.952076 5.404791 5.432921 57.406379 57.423287 57.404610 57.395420 57.408431 57.409755 57.406561 57.417192 57.408011 57.388401 57.394230 57.396576 57.394325 57.400756 57.385892 57.384656 57.378917 57.383378 57.382338 80.070476 80.069678 105.840847 105.840182 9.931078121183D+02 PT15930.500S Fri May 5 10:58:45 2017 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 O O N N 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 -0.270859 -0.284136 0.014513 -0.377857 -0.073300 -0.072717 -0.462445 -0.249893 -0.472063 -0.473963 -0.229756 -0.477824 -0.477825 0.096901 -0.349604 -0.352096 0.234764 0.205856 -0.332965 -0.343739 -0.241933 -0.220469 -0.531522 0.203742 0.203162 0.198644 0.191963 0.196990 0.211970 0.212341 0.211495 0.212141 0.207718 0.219399 0.194554 0.194378 0.220458 0.331462 0.236059 0.223641 0.214538 0.210342 0.242716 0.253036 0.233500 0.234036 0.232034 0.236963 0.215651 0.00000 -9.96219 -9.94369 -9.94263 -9.94166 -9.91714 -9.91162 -9.91101 -9.91092 -9.91039 -9.90344 -9.89652 -9.88776 -9.88723 -9.88309 -9.88106 -9.87685 -9.87410 -9.87403 -0.96388 -0.94412 -0.85405 -0.78785 -0.77618 -0.74304 -0.70405 -0.68551 -0.68465 -0.67961 -0.65360 -0.63679 -0.62360 -0.59259 -0.58434 -0.55260 -0.54541 -0.53775 -0.52668 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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 H 1S 2S 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|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 1.13230 0.85945 0.93612 0.91657 1.12352 1.18724 1.12331 0.36165 0.33899 0.33522 1.13231 0.85944 0.93501 0.93367 1.13200 1.28568 1.01014 0.38945 0.45004 0.21437 1.15964 0.83043 0.86704 0.73911 0.92843 1.06634 0.95383 0.08736 0.17642 0.23987 1.15914 0.83114 0.81838 0.75380 1.02611 0.98537 1.10068 0.23609 0.17287 0.33386 1.17433 0.81414 0.72015 0.58808 0.85191 0.85612 0.90175 0.00688 0.01988 0.12979 1.17434 0.81415 0.72041 0.58639 0.88687 0.86391 0.85872 0.10448 0.03985 0.01460 1.17430 0.81419 0.72031 0.65676 0.88255 0.90514 0.86792 0.14080 0.20118 0.09578 1.17430 0.81401 0.71981 0.61880 0.89173 0.86242 0.87317 0.11047 0.10081 0.06771 1.17430 0.81416 0.72034 0.66346 0.89745 0.90762 0.84889 0.15688 0.19600 0.06636 1.17431 0.81417 0.72105 0.65751 0.84844 0.89736 0.90594 0.03999 0.19401 0.19610 1.17439 0.81408 0.72934 0.60622 0.81435 0.92758 0.83927 0.06599 0.18709 0.05973 1.17431 0.81417 0.72287 0.64522 0.91909 0.86824 0.86692 0.21220 0.10831 0.12616 1.17431 0.81418 0.72269 0.64571 0.88119 0.85972 0.91373 0.16821 0.07406 0.20561 1.17446 0.81403 0.77157 0.32264 0.81843 0.91067 0.79559 0.03005 0.11364 0.10305 1.17429 0.81425 0.73472 0.61807 0.92691 0.83072 0.88922 0.13778 0.12184 0.14218 1.17448 0.81406 0.75012 0.62568 0.75802 0.84619 0.96066 0.09811 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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 O O N N 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 -0.314364 -0.342117 -0.048465 -0.417433 -0.063027 -0.063727 -0.458918 -0.233226 -0.445460 -0.448878 -0.218038 -0.457482 -0.459400 0.145858 -0.389983 -0.303916 0.255959 0.212145 -0.340390 -0.339658 -0.218717 -0.229171 -0.529969 0.190703 0.191960 0.192849 0.187455 0.204900 0.217648 0.194972 0.199634 0.207779 0.196566 0.208623 0.186208 0.186790 0.210336 0.350751 0.212940 0.245676 0.210699 0.244969 0.244259 0.251736 0.228784 0.230703 0.226931 0.261374 0.223134 0.00000 4.97467902e-01 4.52541634e-01 1.90121879e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2644 1.1502 0.4832 1.7763 -135.9865 -132.9325 -128.7969 -0.3415 -3.3929 -1.4307 -3.4145 -0.3605 3.7751 -0.3415 -3.3929 -1.4307 53.9461 -18.0400 6.1522 41.8205 14.3067 -2.7898 55.5989 -2.9240 5.5117 -3.2688 -6309.1063 -1439.1477 -1871.2788 147.9136 83.0786 24.2717 -87.9377 174.1022 -114.9368 -1266.4382 -1307.4698 -542.9140 -98.2535 58.6054 38.9284 0 -998.2229834 6.441E-9 1.853E-5 -2.538632,-0.2680552,2.8066872,-0.2538771,-2.5225721,-1.0636548 C01 [X(C19H26N2O2)] 0.4974679 0.4525416 0.1901219 @ -0.000009342 0.000095502 0.000036335 0.000015442 -0.000026118 -0.000024481 0.000014964 0.000028293 0.000000284 -0.000024428 -0.000025623 -0.000008211 -0.000012341 0.000005324 0.000001349 -0.000008303 -0.000006702 -0.000007426 -0.000005960 -0.000007785 -0.000014671 0.000007404 0.000007581 -0.000017767 0.000009322 0.000020152 -0.000013399 0.000012755 0.000002282 0.000005669 0.000028994 -0.000014063 -0.000020705 -0.000007654 0.000008131 0.000026949 -0.000021761 0.000007144 0.000005826 -0.000039817 -0.000046868 0.000023512 -0.000004178 0.000010419 -0.000027737 -0.000026112 -0.000077480 -0.000024609 0.000018336 -0.000054305 -0.000014740 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-0.000021743 -0.000000473 0.000015558 0.000004665 0.000000136 0.000019452 -0.000008992 -0.000002500 -0.000009578 -0.000007982 0.000007531 -0.000017683 0.000000626 0.000004933 -0.000012904 -0.000011590 288.2154999999998 AuxInfo=1/0/N:23,22,21,20,19,15,16,7,9,10,12,13,5,6,8,11,18,17,14,4,3,2,1/E:(9,10)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,17.3,18.3,19.3,21.2/rA:49OON2NCCCCCCCCCC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;;s5s8;s6s8;s3;s5s11;s6s11;s3s4s8;s4;s1s15;s1;s2s17;s17;s18;s19;s20s21;s2;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s4;s15;s15;s16;s16;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000035844 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C19H26N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 288.2154999999998 0 1 AuxInfo=1/0/N:23,22,21,20,19,15,16,7,9,10,12,13,5,6,8,11,18,17,14,4,3,2,1/E:(9,10)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,17.3,18.3,19.3,21.2/rA:49OON2NCCCCCCCCCC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;;s5s8;s6s8;s3;s5s11;s6s11;s3s4s8;s4;s1s15;s1;s2s17;s17;s18;s19;s20s21;s2;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s4;s15;s15;s16;s16;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10105.inp" -scrdir="/scratch/" chk=000035844-Freq.chk nprocshared=8 mem=31GB #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 000035844 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 16 16 14 14 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 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 (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| 0.000423 0.000103 0.062224 0.024734 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.410815e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2072.2416034706 282 656 282 85 85 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 49 49 49 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 0 288.2154999999998 AuxInfo=1/0/N:23,22,21,20,19,15,16,7,9,10,12,13,5,6,8,11,18,17,14,4,3,2,1/E:(9,10)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,17.3,18.3,19.3,21.2/rA:49OON2NCCCCCCCCCC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;;s5s8;s6s8;s3;s5s11;s6s11;s3s4s8;s4;s1s15;s1;s2s17;s17;s18;s19;s20s21;s2;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s4;s15;s15;s16;s16;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.848982 0.000000 4.445739 5.118954 0.000000 2.982379 3.065359 2.333751 0.000000 6.411972 6.072632 3.308435 4.556063 0.000000 7.191853 6.645994 3.315283 4.505867 2.526639 0.000000 7.532291 6.938949 3.941027 5.218682 1.551210 1.551075 0.000000 4.926140 4.064180 2.560139 2.459641 2.601671 2.598951 3.009928 0.000000 5.378922 4.608952 3.195772 3.577641 1.552262 2.981484 2.531150 1.556928 0.000000 6.307344 5.355968 3.210457 3.519066 2.984206 1.552275 2.530623 1.557659 2.567780 0.000000 5.799581 6.317676 1.486212 3.713101 2.605760 2.608431 3.013455 3.007601 3.200308 3.208637 0.000000 6.082979 6.434008 2.540241 4.410855 1.551285 2.984500 2.529759 3.193958 2.592028 3.654164 1.558122 0.000000 6.908620 6.982307 2.543787 4.352797 2.982226 1.551913 2.530036 3.187587 3.645663 2.593799 1.558085 2.569820 0.000000 3.970131 3.995234 1.315164 1.396433 3.267314 3.253876 3.892965 1.538080 2.564933 2.554924 2.434830 3.103891 3.084131 0.000000 2.477854 3.716980 2.791110 1.463401 5.628044 5.601747 6.366850 3.843485 4.832294 4.808080 4.274743 5.134172 5.099524 2.492462 0.000000 1.495770 3.827434 3.396600 2.501630 5.926937 6.485380 6.961743 4.595655 5.169204 5.817182 4.772269 5.304809 5.927390 3.295273 1.538775 0.000000 1.410821 2.479179 4.573206 3.295731 5.777569 6.956815 7.026796 4.572256 4.665326 6.089281 5.736619 5.666074 6.878997 3.968587 3.358900 2.475648 0.000000 2.441429 1.419305 4.977513 3.380479 5.669386 6.756041 6.793256 4.198847 4.309632 5.685991 6.076256 5.932136 6.990475 4.046784 3.916058 3.526446 1.424336 0.000000 2.465909 3.758228 4.972819 4.299555 5.776594 7.373849 7.196300 5.204114 4.906402 6.743413 5.902529 5.545543 7.215588 4.632605 4.318650 3.159553 1.413859 2.451164 0.000000 3.733990 2.429891 5.689880 4.424022 5.563038 6.992671 6.738162 4.535724 4.214419 6.002010 6.542165 6.075191 7.423932 4.762752 5.162037 4.740712 2.456489 1.410531 2.827286 0.000000 3.751760 4.242529 5.679962 5.156232 5.663258 7.582815 7.135203 5.471889 4.814139 7.003967 6.374180 5.690444 7.628686 5.263442 5.471635 4.474422 2.451542 2.826775 1.412959 2.447457 0.000000 4.245801 3.728815 6.008236 5.210330 5.555263 7.400434 6.907827 5.166701 4.474609 6.658751 6.679802 5.954969 7.728596 5.322464 5.827502 5.127161 2.835782 2.448029 2.450178 1.413728 1.414492 0.000000 3.060821 1.483082 6.174192 3.955023 7.502228 7.921090 8.339950 5.393293 6.064345 6.586762 7.495010 7.753425 8.161592 5.130816 4.183157 4.229816 3.142394 2.449629 4.466868 3.496573 5.117125 4.726706 0.000000 6.979793 6.611939 4.274265 5.454943 1.109398 3.491328 2.184099 3.530860 2.164761 3.977924 3.537297 2.168745 3.981072 4.242524 6.501469 6.614515 6.172085 6.041826 5.961621 5.695927 5.601549 5.461071 8.070575 0.000000 8.182079 7.501683 4.282625 5.384186 3.491253 1.109404 2.183795 3.529563 3.977668 2.164740 3.538627 3.981164 2.168862 4.225540 6.462940 7.460217 7.993335 7.727473 8.462315 7.955708 8.662693 8.419542 8.733259 4.337124 0.000000 8.365432 7.975747 4.529457 6.112735 2.194530 2.193894 1.108827 4.047827 3.500685 3.499843 3.318753 2.756635 2.758104 4.739533 7.146971 7.686995 7.879158 7.754161 7.925855 7.679299 7.843546 7.719731 9.373758 2.520725 2.517854 0.000000 8.034924 7.059659 4.815352 5.734871 2.196663 2.196489 1.109017 3.328794 2.766354 2.763215 4.055916 3.500465 3.500911 4.521014 7.010224 7.632127 7.420862 6.984053 7.636290 6.771383 7.432887 7.000939 8.481165 2.515810 2.517120 1.785569 0.000000 4.705956 3.256022 3.395757 2.441552 3.517357 3.515782 3.914211 1.108351 2.166364 2.166760 4.071262 4.231060 4.225763 2.146327 3.902593 4.676162 4.312747 3.644973 5.145749 3.989503 5.388246 4.874531 4.573404 4.303656 4.304417 4.999698 3.994936 0.000000 4.659720 4.132711 3.316209 3.482687 2.200011 3.977771 3.503143 2.192843 1.107402 3.521858 3.567643 2.834669 4.379701 2.719332 4.578727 4.600718 3.783235 3.537436 3.866518 3.378304 3.712738 3.466724 5.578732 2.519130 5.021110 4.360282 3.788992 2.561594 0.000000 6.072903 4.817049 4.253969 4.341947 2.171118 3.412445 2.775170 2.171087 1.109778 2.875637 4.211784 3.526545 4.412500 3.486424 5.690652 6.056804 5.233918 4.605609 5.502147 4.246786 5.196414 4.569704 6.288865 2.436404 4.225478 3.768764 2.548571 2.380557 1.780882 0.000000 6.965028 5.585676 4.266819 4.293539 3.413187 2.171903 2.772913 2.174660 2.878104 1.109793 4.218273 4.417996 3.528706 3.480800 5.671334 6.657488 6.617519 5.995707 7.291720 6.130451 7.394617 6.847796 6.831149 4.222308 2.438982 3.765533 2.543173 2.385256 3.889043 2.743524 0.000000 6.330976 5.449028 3.337191 3.377974 3.980255 2.198825 3.501986 2.192622 3.521011 1.107399 3.577576 4.388969 2.836112 2.700848 4.532944 5.762520 6.344476 5.985254 7.155590 6.508726 7.591635 7.295633 6.505282 5.021652 2.516959 4.358470 3.785495 2.561984 4.351683 3.886127 1.782476 0.000000 6.201553 7.116695 2.065984 4.396564 3.510815 3.512352 3.898104 4.079307 4.238813 4.246109 1.107497 2.160001 2.159577 3.284527 4.635887 5.003825 6.271096 6.808031 6.322526 7.342231 6.888278 7.377441 8.205930 4.298635 4.297906 3.956579 4.987817 5.114002 4.479599 5.267423 5.273139 4.488428 0.000000 5.446953 6.105112 2.658706 4.321227 2.200327 3.972527 3.502697 3.545828 2.825697 4.374672 2.179620 1.107710 3.512825 3.216757 4.876646 4.732803 4.961691 5.401317 4.647864 5.539363 4.800387 5.252443 7.381054 2.532491 5.017901 3.786606 4.362183 4.449391 2.617065 3.806022 5.138093 5.072748 2.556839 0.000000 7.090902 7.536282 3.443538 5.475887 2.172168 3.431222 2.783854 4.210693 3.527365 4.431525 2.178700 1.110075 2.899861 4.157738 6.117382 6.246656 6.675039 6.990116 6.425955 7.062579 6.496901 6.819372 8.857299 2.438624 4.246842 2.549826 3.772778 5.266984 3.807536 4.323861 5.135153 5.164801 2.365820 1.783603 0.000000 7.869664 8.049099 3.445929 5.424896 3.430653 2.170886 2.784630 4.205512 4.425583 3.527125 2.178192 2.899643 1.109980 4.141498 6.085370 6.827413 7.815856 7.982608 8.027949 8.346564 8.382185 8.536801 9.247065 4.249811 2.434402 2.552117 3.773823 5.262458 5.158547 5.132480 4.323611 3.805767 2.364666 3.905861 2.792570 0.000000 6.907770 7.046252 2.664254 4.220876 3.969576 2.201199 3.503063 3.536109 4.363898 2.826541 2.179459 3.512745 1.107704 3.184498 4.814938 5.845090 7.086728 7.224049 7.580434 7.830756 8.153733 8.272019 8.087614 5.016809 2.534634 3.788450 4.362832 4.440861 5.060137 5.130443 3.808983 2.617844 2.556114 4.324288 3.906131 1.783429 0.000000 2.897031 2.131219 3.242507 1.026402 4.887614 4.953386 5.562657 2.586034 3.647175 3.741508 4.522721 5.015502 5.075759 2.095870 2.136094 2.941867 3.020295 2.721473 4.201045 3.769361 4.940727 4.765231 3.097894 5.700576 5.799257 6.548887 5.901678 2.118685 3.491391 4.194719 4.286222 3.655402 5.302238 4.897567 6.114766 6.168392 5.000835 0.000000 2.700381 3.704490 3.799845 2.103272 6.577261 6.352328 7.224274 4.539768 5.662853 5.402145 5.272458 6.185191 5.935947 3.356002 1.105784 2.170604 3.788082 4.202110 4.928133 5.548340 6.115417 6.377623 3.800308 7.467330 7.126183 8.051349 7.792173 4.385605 5.438643 6.417283 6.175501 4.966781 5.640681 5.963761 7.179007 6.946175 5.520977 2.413378 0.000000 3.425235 4.775289 2.442536 2.088368 5.643394 5.371053 6.255255 4.109937 5.122982 4.823783 3.824557 4.927864 4.602560 2.622260 1.105700 2.157988 4.289250 4.927685 5.060153 6.101525 6.206400 6.659987 5.274655 6.577374 6.173381 6.912813 7.019630 4.410289 5.001212 6.071461 5.805787 4.465721 3.986744 4.775163 5.799224 5.500544 4.193314 2.990577 1.804707 0.000000 2.085810 4.702487 4.170331 3.453138 6.895918 7.377254 7.912356 5.636600 6.233137 6.776705 5.501072 6.127649 6.668769 4.259741 2.191728 1.104254 3.271464 4.428414 3.802388 5.665973 5.192786 5.984404 4.836808 7.579574 8.321227 8.576340 8.637784 5.737303 5.662412 7.146042 7.658699 6.634546 5.548029 5.523653 6.989378 7.507861 6.493134 3.918879 2.509857 2.512542 0.000000 2.144857 4.274462 2.926395 2.757990 5.216371 6.070100 6.367100 4.352764 4.651653 5.612546 4.117837 4.462731 5.446829 3.076686 2.182698 1.104816 2.560347 3.689398 2.795283 4.670327 4.000606 4.798087 4.944925 5.822794 7.102346 7.006850 7.099278 4.637419 4.017910 5.613921 6.486723 5.730031 4.293032 3.774131 5.347571 6.260034 5.536475 3.316765 3.090436 2.505382 1.811212 0.000000 2.694061 4.640973 5.110489 4.726468 6.226080 7.805378 7.663843 5.827731 5.560874 7.315150 6.013631 5.728633 7.436594 5.031528 4.449033 3.064040 2.167255 3.439058 1.095710 3.922861 2.187088 3.448124 5.207397 6.421083 8.903613 8.295917 8.223362 5.907471 4.551056 6.279425 7.974564 7.679220 6.244200 4.745416 6.515721 8.178260 7.768831 4.820894 5.095813 5.035610 3.441163 2.584188 0.000000 4.597146 2.620669 6.274735 4.901554 5.845735 7.126013 6.857548 4.703751 4.413808 6.030511 7.066031 6.590332 7.763663 5.215818 5.809818 5.603909 3.437516 2.157389 3.921899 1.094964 3.449943 2.194205 3.654794 5.955931 8.001694 7.847140 6.718514 3.987977 3.775620 4.181297 5.963266 6.548109 7.958423 6.195876 7.573292 8.698174 8.168758 4.114761 6.105228 6.760164 6.558174 5.600304 5.017382 0.000000 4.636683 5.337582 6.282538 6.063042 6.031550 8.150488 7.556504 6.247758 5.411807 7.737457 6.810679 5.967986 8.132654 6.033470 6.315401 5.219135 3.440947 3.922099 2.174714 3.441599 1.095331 2.181390 6.188045 5.807715 9.237248 8.149244 7.880781 6.281388 4.312508 5.795025 8.141157 8.391135 7.224095 4.998491 6.630321 8.782246 8.737621 5.941436 7.023473 6.951516 5.838232 4.606230 2.516880 4.361368 0.000000 5.340808 4.603664 6.800292 6.141783 5.844884 7.841406 7.165346 5.762399 4.860742 7.169869 7.308780 6.406016 8.293947 6.121000 6.856241 6.194589 3.930860 3.438494 3.443736 2.177114 2.182232 1.095082 5.608446 5.559288 8.822943 7.930684 7.136916 5.479973 3.926479 4.758420 7.235372 7.905645 8.033413 5.746418 7.178641 9.038378 8.928634 5.677967 7.425026 7.659472 7.057955 5.803496 4.356670 2.531063 2.517392 0.000000 3.864558 2.069633 6.446228 4.129021 7.842616 7.931758 8.499298 5.516162 6.392090 6.506002 7.764927 8.160357 8.242888 5.338143 4.431439 4.814442 4.094415 3.341423 5.463973 4.322519 6.113195 5.639872 1.100929 8.494260 8.638112 9.558439 8.589778 4.615169 6.081201 6.557661 6.680443 6.282434 8.510846 7.920221 9.269971 9.348867 8.062664 3.243030 3.872480 5.456289 5.399809 5.599493 6.191510 4.292212 7.198172 6.473855 0.000000 2.383412 2.134607 6.018510 3.871768 7.746659 8.174502 8.652746 5.710591 6.415261 6.938073 7.420389 7.778266 8.206787 5.147520 3.706764 3.565156 2.888654 2.731252 4.203568 3.983812 5.108851 5.022365 1.103325 8.351825 9.026889 9.634715 8.925160 5.048174 5.862786 6.806915 7.338055 6.796544 8.005084 7.326124 8.863792 9.273949 8.074465 3.231373 3.240453 4.780735 3.984656 4.410271 4.745893 4.391403 6.131937 6.003762 1.813989 0.000000 3.723418 2.129654 7.097309 4.955288 8.147203 8.759654 9.048462 6.186773 6.675341 7.424489 8.368990 8.481213 9.076536 6.047891 5.202614 5.057937 3.556993 2.750355 4.700743 3.460109 5.150086 4.634616 1.106309 8.603470 9.583735 10.088806 9.114169 5.325517 6.107591 6.786602 7.576405 7.429863 9.096854 8.046423 9.573753 10.149540 9.073709 4.075243 4.860136 6.304601 5.623792 5.700164 5.493651 3.497011 6.176905 5.402901 1.806498 1.814848 0.000000 C19H26N2O2 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 0 288.2154999999998 AuxInfo=1/0/N:23,22,21,20,19,15,16,7,9,10,12,13,5,6,8,11,18,17,14,4,3,2,1/E:(9,10)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,17.3,18.3,19.3,21.2/rA:49OON2NCCCCCCCCCC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;;s5s8;s6s8;s3;s5s11;s6s11;s3s4s8;s4;s1s15;s1;s2s17;s17;s18;s19;s20s21;s2;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s4;s15;s15;s16;s16;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4380175 0.1839246 0.1695163 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= 18145 NPrTT= 91512 LenC2= 16401 LenP2D= 51827. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 6.31D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 276 276 276 276 277 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -997.836063185498 -997.972682759065 -0.136619573567 -998.132581845285 -0.159899086220 -995.364169913739 2.768411931545 -997.819656931127 -2.455487017387 -998.194493306965 -0.374836375839 -998.222259050534 -0.027765743569 -998.222661943504 -0.000402892970 -998.222775141056 -0.000113197552 -998.222780309200 -0.000005168144 -998.222822008353 -0.000041699153 -998.222822462124 -0.000000453771 -998.222822565463 -0.000000103339 -998.222822898802 -0.000000333338 -998.222822945667 -0.000000046865 -998.222822949219 -0.000000003552 -998.222822949460 -0.000000000241 -998.222822949475 -0.000000000015 -998.222822949 18 9.931085075974e+02 -6.469542498728e+03 2.405969564711e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=807738748. IVT= 261640 IEndB= 261640 NGot= 4160749568 MDV= 3364343273 LenX= 3364343273 LenY= 3364263308 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 4160748792 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=807491380. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.67D-14 1.00D-09 XBig12= 3.23D+02 7.55D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.67D-14 1.00D-09 XBig12= 9.00D+01 1.86D+00. 147 vectors produced by pass 2 Test12= 1.67D-14 1.00D-09 XBig12= 2.95D-01 5.94D-02. 147 vectors produced by pass 3 Test12= 1.67D-14 1.00D-09 XBig12= 9.08D-05 6.17D-04. 83 vectors produced by pass 4 Test12= 1.67D-14 1.00D-09 XBig12= 1.17D-08 8.57D-06. 3 vectors produced by pass 5 Test12= 1.67D-14 1.00D-09 XBig12= 9.16D-13 6.52D-08. 2 vectors produced by pass 6 Test12= 1.67D-14 1.00D-09 XBig12= 5.80D-16 1.58D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 676 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 209.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 205.452 5.414 220.096 -7.464 -1.096 201.516 304.771 15.195 403.800 -27.670 -0.573 399.888 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4880.700S Fri May 5 11:09:13 2017 -18.78734 -18.77815 -13.99101 -13.93908 -9.96428 -9.96219 -9.94369 -9.94261 -9.94167 -9.91715 -9.91162 -9.91101 -9.91092 -9.91039 -9.90343 -9.89651 -9.88776 -9.88723 -9.88308 -9.88106 -9.87684 -9.87409 -9.87402 -0.96388 -0.94412 -0.85404 -0.78784 -0.77618 -0.74304 -0.70405 -0.68551 -0.68465 -0.67961 -0.65360 -0.63679 -0.62360 -0.59260 -0.58434 -0.55260 -0.54541 -0.53775 -0.52667 -0.50979 -0.48539 -0.47345 -0.45128 -0.44738 -0.44253 -0.43460 -0.41763 -0.41377 -0.40981 -0.40287 -0.39250 -0.38896 -0.38753 -0.38250 -0.37522 -0.37184 -0.36308 -0.35751 -0.34306 -0.34253 -0.34121 -0.33486 -0.32737 -0.32235 -0.31823 -0.31660 -0.30772 -0.29962 -0.28796 -0.28459 -0.28139 -0.27582 -0.26498 -0.24595 -0.24504 -0.23838 -0.23497 -0.23145 -0.21980 -0.20023 -0.16552 -0.16140 -0.04212 -0.03790 0.00769 0.02917 0.06090 0.08008 0.08303 0.09966 0.10753 0.11123 0.11406 0.11712 0.11903 0.12171 0.12434 0.13023 0.13149 0.13390 0.13810 0.14061 0.14359 0.14542 0.15238 0.15842 0.16050 0.16821 0.17105 0.17451 0.17702 0.18000 0.18246 0.18360 0.19191 0.19547 0.20066 0.20455 0.20843 0.21092 0.21681 0.21850 0.21907 0.22053 0.22394 0.22949 0.23393 0.24665 0.24785 0.25714 0.25911 0.26132 0.26275 0.26856 0.28034 0.28705 0.29184 0.29546 0.30506 0.30841 0.31092 0.31854 0.32248 0.32940 0.33596 0.34421 0.35493 0.36165 0.36266 0.36510 0.37102 0.37516 0.38147 0.38546 0.39397 0.39653 0.40313 0.40858 0.41466 0.41878 0.42719 0.42924 0.43733 0.44257 0.44788 0.45073 0.46301 0.46889 0.47718 0.48076 0.48651 0.49255 0.49407 0.49956 0.50253 0.51261 0.51761 0.53434 0.54104 0.55137 0.55772 0.56713 0.58436 0.58847 0.61288 0.62673 0.63611 0.63780 0.64178 0.65557 0.67782 0.68341 0.69976 0.70922 0.74549 0.76980 0.77426 0.78475 0.79048 0.81349 0.82700 0.82939 0.84860 0.86691 0.88173 0.88596 0.90134 0.90586 0.91991 0.93370 0.94502 0.95771 0.95993 0.96306 0.98542 0.98735 1.00097 1.03024 1.04011 1.04796 1.06110 1.06958 1.07138 1.09625 1.10283 1.10901 1.12138 1.12558 1.13360 1.14063 1.15536 1.16086 1.16630 1.17519 1.17673 1.19488 1.19974 1.21984 1.22831 1.23296 1.26521 1.27014 1.28578 1.29938 1.32785 1.36065 1.39874 1.41382 1.44772 1.46535 1.49990 1.51265 1.56658 1.65143 1.76884 1.78349 22.27561 22.45164 22.51327 22.52676 22.53456 22.55215 22.58160 22.60603 22.60927 22.62790 22.65288 22.66113 22.66673 22.68946 22.69013 22.70234 22.70766 22.72345 22.76711 31.54283 31.64543 41.56572 41.57170 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 O O N N 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 -0.314490 -0.342040 -0.048637 -0.417351 -0.063168 -0.063606 -0.458751 -0.232754 -0.445774 -0.449279 -0.217771 -0.457270 -0.459514 0.145734 -0.390028 -0.303775 0.256234 0.211847 -0.340359 -0.339651 -0.218786 -0.229165 -0.530104 0.190738 0.191925 0.192774 0.187444 0.204810 0.217690 0.195020 0.199723 0.207851 0.196525 0.208567 0.186126 0.186792 0.210329 0.350752 0.212934 0.245741 0.210677 0.244934 0.244216 0.251820 0.228798 0.230714 0.226970 0.261412 0.223175 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 O O N N C C C C C C C C C C C C C C C C C C C -0.314490 -0.342040 -0.048637 -0.066599 0.127570 0.128320 -0.078532 -0.027944 -0.033064 -0.041704 -0.021246 -0.062577 -0.062393 0.145734 0.068647 0.151836 0.256234 0.211847 -0.096144 -0.087832 0.010012 0.001548 0.181453 0.00000 -4.65308507e-01 3.90714406e-01 3.45044826e-01 2.05451983e+02 5.41426204e+00 2.20096364e+02 -7.46429848e+00 -1.09620707e+00 2.01516356e+02 -22.0786 -15.3314 -0.0005 -0.0003 0.0006 6.7061 17.3075 22.0950 32.8522 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.3029 20.7428 31.5538 57.6993 64.5782 92.9836 104.5121 137.4487 169.2706 172.4078 195.4848 225.2852 246.6287 272.9876 288.4799 294.8550 312.7768 328.6705 346.4315 363.9475 378.2182 391.2175 422.6754 439.2464 452.2943 490.0795 510.3087 539.2623 542.7668 560.4535 565.5934 584.4229 628.5400 652.0463 683.5620 695.8883 701.7779 747.4048 749.8823 762.8376 764.5716 777.6703 785.3801 810.1690 847.4736 853.8976 858.1306 875.4687 896.2121 902.5697 925.2280 931.3199 937.5372 952.1999 953.6523 965.0943 975.1457 986.8322 990.9164 1027.4110 1039.9914 1063.7665 1075.6159 1084.1160 1087.6530 1088.9030 1101.2258 1110.5213 1116.1497 1119.1006 1125.9028 1134.6369 1152.6010 1162.0756 1168.0676 1177.8851 1210.2450 1216.7254 1225.8679 1235.8685 1251.4653 1255.1879 1270.1391 1281.2716 1282.6623 1299.0239 1302.6674 1313.9970 1330.4589 1335.2927 1339.6051 1352.0288 1356.2906 1357.4682 1360.5782 1365.1228 1366.0497 1372.7303 1391.2078 1417.4867 1421.7327 1436.9038 1445.0659 1448.7008 1453.4548 1456.4792 1458.0813 1459.3972 1472.9949 1474.0660 1484.0916 1511.4202 1582.1971 1597.2541 1625.8039 2954.8615 2956.7467 2958.8793 2959.7412 2962.3292 2977.2707 2981.0956 2982.6222 2988.8996 2999.4379 3000.7005 3010.3036 3016.4629 3022.7790 3027.3248 3028.0144 3030.9001 3066.0318 3081.6620 3090.5103 3122.9231 3131.8833 3143.4863 3155.6300 3170.3979 3458.4030 4.4143 4.1343 4.6263 4.5908 4.7305 4.2894 2.8972 2.7638 1.6973 1.8633 3.0309 3.0287 2.9902 4.4743 2.9259 4.3923 4.0570 2.5344 3.9482 2.9278 2.4538 1.8361 3.3044 2.7572 3.5237 4.0842 2.6308 4.3390 3.6231 3.9285 3.3772 4.3988 4.6610 1.6443 2.9102 5.1369 2.9794 3.4564 3.0176 1.5767 2.5521 3.2558 3.2772 3.4065 1.9564 1.6645 1.6849 3.0732 2.3423 2.0858 2.1417 2.0379 1.4630 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