Gaussian 09 GINC-KIMIK2125 CBGUSER 000058781 EM64L-G09RevD.01 28-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 314.2295999999998 0 1 AuxInfo=1/0/N:16,17,25,23,24,13,14,12,21,22,8,9,7,11,15,20,18,6,19,5,10,4,3,1,2/E:(1,2)(4,5)(6,7)(9,10)(11,12)/CRV:3.3,4.3,5.3,9.3,10.3,17.3,19.3,23.1/rA:56OOO1NCCCCCCCCCCCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s5;s6;s6;s1s6;s4;s7s11;s8;s9s13;s4;s5;s5;s10;s2s3s10;s2s15;s18;s18;s21;s22;s23s24;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s20;s20;s1;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20734.inp" -scrdir="/scratch/" chk=000058781.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 000058781 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 1 2 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 20 20 21 21 22 22 23 23 24 24 25 10 51 19 20 19 5 11 15 7 16 17 8 9 10 26 12 27 28 13 29 30 14 31 32 18 19 12 33 34 35 36 14 37 38 39 40 20 41 42 43 44 45 46 47 48 21 22 49 50 23 52 24 53 25 54 25 55 56 1.4311 0.9713 1.3709 1.4216 1.2251 1.4738 1.4648 1.4549 1.5354 1.5405 1.5341 1.5254 1.5256 1.5186 1.0982 1.5232 1.0953 1.0983 1.5251 1.0949 1.0947 1.5257 1.0963 1.0942 1.5228 1.5284 1.5232 1.0971 1.095 1.0952 1.0957 1.5297 1.0947 1.0962 1.0961 1.0947 1.5203 1.0964 1.0956 1.0955 1.0952 1.0963 1.0961 1.0956 1.0951 1.3794 1.3796 1.0945 1.097 1.3949 1.0853 1.3949 1.0837 1.3947 1.0861 1.3949 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 10 19 5 5 11 4 4 4 7 7 16 8 8 8 9 9 10 5 5 5 12 12 27 6 6 6 13 13 29 6 6 6 14 14 31 1 1 1 6 6 18 4 4 4 12 12 33 7 7 7 11 11 35 8 8 8 14 14 37 9 9 9 13 13 39 4 4 4 20 20 41 5 5 5 43 43 44 5 5 5 46 46 47 10 10 21 2 2 3 2 2 2 15 15 49 18 18 23 18 18 24 21 21 25 22 22 25 23 23 24 1 2 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 51 20 11 15 15 7 16 17 16 17 17 9 10 26 10 26 26 12 27 28 27 28 28 13 29 30 29 30 30 14 31 32 31 32 32 6 18 19 18 19 19 12 33 34 33 34 34 11 35 36 35 36 36 14 37 38 37 38 38 13 39 40 39 40 40 20 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 21 22 22 3 10 10 15 49 50 49 50 50 23 52 52 24 53 53 25 54 54 25 55 55 24 56 56 109.3878 115.9234 107.3604 116.5075 112.165 100.4251 114.7953 111.2353 110.5833 110.1071 109.3866 102.31 113.2292 106.9004 113.2196 109.029 111.5816 104.9061 113.2261 111.0302 111.6165 108.7319 107.2986 103.9523 112.7544 113.1166 111.1639 108.1046 107.6746 104.0801 112.166 112.98 108.8923 111.1193 107.568 106.7692 106.8517 107.0655 116.1027 108.5761 111.0183 105.0566 112.4663 111.705 109.3857 109.8492 108.3245 105.3132 110.7019 110.5841 111.9611 110.3636 107.9378 106.0771 111.469 110.3547 111.8384 109.7261 107.3993 106.1392 110.4314 111.31 109.7724 111.8019 107.413 110.6762 111.7786 109.4705 108.8534 108.5071 107.4479 111.553 112.3086 110.5898 107.7962 107.1983 107.1491 110.7929 111.4486 111.8128 107.3549 107.6105 107.6128 118.8677 118.8715 122.2608 125.0975 110.6533 124.249 108.7445 108.1477 111.4435 112.6907 110.3281 105.4728 118.872 122.9159 118.2008 118.858 123.1778 117.9531 120.0013 120.0257 119.972 120.0101 120.0231 119.9658 119.9978 120.0082 119.9937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 51 51 51 20 20 19 19 19 11 11 11 15 15 15 5 5 5 15 15 15 5 5 5 11 11 11 4 4 4 16 16 16 17 17 17 4 4 4 7 7 7 17 17 17 4 4 4 7 7 7 16 16 16 9 9 9 10 10 10 26 26 26 8 8 8 10 10 10 26 26 26 8 8 8 9 9 9 26 26 26 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 1 1 6 6 19 19 1 1 6 6 18 18 4 4 4 33 33 33 34 34 34 8 8 8 37 37 37 38 38 38 4 4 4 41 41 41 42 42 42 10 10 22 22 10 10 21 21 18 18 52 52 18 18 53 53 21 21 54 54 22 22 55 55 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 10 10 10 19 19 20 20 20 5 5 5 5 5 5 11 11 11 11 11 11 15 15 15 15 15 15 7 7 7 7 7 7 7 7 7 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 19 19 19 19 19 19 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 6 18 19 3 10 15 49 50 7 16 17 7 16 17 12 33 34 12 33 34 20 41 42 20 41 42 12 27 28 12 27 28 12 27 28 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48 13 29 30 13 29 30 13 29 30 14 31 32 14 31 32 14 31 32 1 18 19 1 18 19 1 18 19 11 35 36 11 35 36 11 35 36 14 37 38 14 37 38 14 37 38 13 39 40 13 39 40 13 39 40 21 22 21 22 21 22 2 3 2 3 2 3 7 35 36 7 35 36 7 35 36 9 39 40 9 39 40 9 39 40 2 49 50 2 49 50 2 49 50 23 52 23 52 24 53 24 53 25 54 25 54 25 55 25 55 24 56 24 56 23 56 23 56 -76.6152 158.5359 39.5231 0.0026 179.866 89.999 -147.3231 -31.8324 -41.5561 77.0488 -158.0757 -168.2568 -49.6519 75.2236 30.8551 -88.0394 149.9021 160.0741 41.1796 -80.8789 -173.9437 64.5411 -54.3876 61.7777 -59.7376 -178.6662 35.912 157.8551 -81.3707 -85.7286 36.2144 156.9886 153.2692 -84.7878 35.9865 67.7632 -53.3851 -173.0286 -179.5057 59.3459 -60.2976 -58.0767 -179.2251 61.1315 170.0489 50.5771 -69.9143 59.6236 -59.8482 179.6603 -62.0928 178.4354 57.944 -40.2352 -160.7401 76.7788 -162.4295 77.0655 -45.4155 74.2894 -46.2156 -168.6966 39.7766 -77.7811 160.4306 161.9774 44.4198 -77.3686 -73.1786 169.2638 47.4754 58.9338 177.933 -56.1923 -56.9526 62.0466 -172.0787 179.5962 -61.4046 64.47 -18.3381 -139.5352 100.8859 -141.3251 97.4778 -22.1011 100.5038 -20.6934 -140.2723 25.4157 147.3766 -93.3728 146.9864 -91.0528 28.1979 -95.0376 26.9232 146.1739 -24.2149 94.7062 -146.0781 95.5842 -145.4948 -26.2791 -146.1098 -27.1887 92.027 -26.4178 153.5599 -145.3719 34.6058 89.9973 -90.025 176.4224 -3.7129 -68.6445 111.2203 60.1388 -119.9964 -6.6617 113.71 -126.0324 114.2801 -125.3482 -5.0906 -126.9449 -6.5732 113.6844 -0.742 -120.0957 120.8067 -122.4667 118.1796 -0.918 118.4603 -0.8934 -119.9911 59.2545 -60.6393 -178.2374 -177.5215 62.5847 -55.0135 -60.8794 179.2268 61.6286 179.9932 -1.2515 0.0163 178.7716 -179.9843 1.2534 -0.0074 -178.7697 -0.0116 179.6389 -178.8259 0.8246 -0.0061 -179.6357 178.8211 -0.8084 -0.0015 179.8122 -179.6522 0.1615 0.0105 -179.8033 179.6402 -0.1736 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 336 336 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22578 NPrTT= 113193 LenC2= 19908 LenP2D= 61153. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 8.64D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 336 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00001 0.00106 0.00185 0.00241 0.00350 0.00498 0.00521 0.00590 0.00616 0.00754 0.00981 0.01268 0.01501 0.01681 0.01790 0.02106 0.02155 0.02158 0.02162 0.02166 0.02201 0.02226 0.02280 0.02318 0.02636 0.02772 0.03216 0.03989 0.04018 0.04179 0.04197 0.04258 0.04291 0.04494 0.04857 0.04954 0.04992 0.05042 0.05099 0.05203 0.05332 0.05383 0.05478 0.05521 0.05559 0.05609 0.05644 0.05663 0.05750 0.05856 0.06043 0.06181 0.06261 0.06717 0.07014 0.07035 0.07111 0.07146 0.07268 0.07297 0.07315 0.08083 0.08455 0.08587 0.08880 0.09422 0.09532 0.09639 0.09769 0.10535 0.11289 0.11662 0.12368 0.13157 0.13610 0.14429 0.15199 0.15902 0.15974 0.15994 0.16002 0.16002 0.16008 0.16009 0.16027 0.16098 0.16306 0.16344 0.17206 0.17605 0.17876 0.19422 0.20015 0.20564 0.20651 0.21932 0.22014 0.22181 0.23295 0.24110 0.25222 0.27215 0.27302 0.27508 0.27690 0.28181 0.28471 0.28789 0.29055 0.29264 0.29470 0.29573 0.30051 0.30355 0.30667 0.31342 0.32968 0.33526 0.33753 0.33837 0.33926 0.33959 0.34044 0.34074 0.34100 0.34105 0.34126 0.34129 0.34148 0.34175 0.34187 0.34203 0.34217 0.34220 0.34240 0.34245 0.34267 0.34274 0.34283 0.34307 0.34326 0.34438 0.34508 0.35102 0.35256 0.35274 0.35285 0.35378 0.35678 0.36136 0.38764 0.41944 0.42679 0.43295 0.45932 0.46514 0.47385 0.48778 0.49807 0.52390 0.82183 0.91956 RFO step: Lambda=-5.60229603D-09. 1 2 3 0.00592812 0.00003034 0.00000000 0.00002498 0.00001020 0.00001020 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 2.76666 1.88711 2.59448 2.83094 2.38186 2.84560 2.80758 2.76247 2.93562 2.94820 2.91615 2.92787 2.92959 2.95129 2.09347 2.93828 2.08689 2.08799 2.93966 2.08952 2.08990 2.94175 2.08867 2.08597 2.92804 2.92935 2.94604 2.11566 2.09191 2.08460 2.08699 2.96659 2.08776 2.09006 2.08986 2.08764 2.90526 2.12553 2.08363 2.08992 2.09018 2.08925 2.08950 2.08539 2.09084 2.67478 2.68032 2.08085 2.08863 2.67091 2.06653 2.66907 2.06809 2.67139 2.07141 2.67302 2.07190 2.07124 1.86705 2.04090 1.90235 2.06049 2.02363 1.74647 1.96763 1.93765 1.93364 1.95126 1.92191 1.79595 1.99547 1.90986 1.97681 1.91308 1.87145 1.83141 1.95316 1.89413 1.96676 1.92718 1.89005 1.82009 1.97146 1.89172 1.96160 1.92973 1.88810 1.82073 1.89294 1.96778 1.93140 1.96717 1.88291 1.89074 1.92260 1.85555 1.93878 1.93232 1.92184 1.83629 1.95182 1.92659 1.92988 1.95437 1.86655 1.82760 1.94764 1.93654 1.95444 1.92697 1.87183 1.84656 1.94537 1.92714 1.95585 1.92402 1.86598 1.85104 1.93008 1.94114 1.92402 1.95313 1.86556 1.98307 1.97053 1.90997 1.83389 1.89292 1.86799 1.93873 1.94771 1.92815 1.88580 1.87606 1.88486 1.92311 1.92350 1.95582 1.89722 1.87152 1.89095 2.08173 2.11957 2.08104 2.16435 1.98813 2.13053 1.97492 1.79399 1.89065 1.96068 1.91383 1.92599 2.10176 2.06498 2.11641 2.09840 2.09521 2.08917 2.09930 2.08854 2.09534 2.10189 2.08638 2.09491 2.08397 2.09985 2.09937 -2.29562 1.86369 -0.21820 0.04748 -3.11401 1.28974 -2.87467 -0.83615 -0.67855 1.37616 -2.74119 -3.03577 -0.98106 1.18478 0.42512 -1.67070 2.53668 2.80074 0.70492 -1.37089 -2.78823 1.40872 -0.66975 1.19057 -0.89566 -2.97414 0.66031 2.79857 -1.39997 -1.41945 0.71881 2.80345 2.71287 -1.43206 0.65258 1.10443 -1.00120 -3.09844 3.04542 0.93979 -1.15745 -1.07005 3.10751 1.01027 2.97681 0.88312 -1.22404 1.04274 -1.05094 3.12508 -1.11475 3.07475 0.96758 -0.69080 -2.82579 1.36545 -2.84186 1.30634 -0.78560 1.34218 -0.79281 -2.88476 0.67890 -1.38017 2.81904 2.84235 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0.00123 0.00123 0.00137 0.00131 0.00125 0.00139 0.00133 -0.00021 -0.00015 -0.00022 -0.00015 -0.00009 -0.00016 -0.00014 -0.00008 -0.00015 -0.00002 -0.00003 0.00008 0.00006 0.00001 0.00000 -0.00009 -0.00010 -0.00001 -0.00006 0.00001 -0.00005 0.00003 0.00001 0.00004 0.00002 -0.00005 0.00001 0.00000 0.00006 0.00004 -0.00003 0.00006 0.00000 0.00000 -0.00004 0.00012 0.00008 -0.00003 -0.00001 -0.00001 0.00027 -0.00001 0.00011 0.00000 -0.00015 0.00027 -0.00013 0.00001 0.00018 0.00001 0.00001 -0.00078 0.00003 0.00006 0.00084 -0.00007 -0.00001 0.00023 -0.00002 0.00009 0.00005 -0.00006 0.00000 -0.00002 -0.00002 0.00001 0.00009 -0.00008 -0.00001 -0.00014 -0.00006 0.00002 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00012 -0.00045 -0.00025 -0.00013 -0.00007 0.00023 0.00010 -0.00006 0.00007 -0.00025 -0.00006 0.00063 -0.00048 -0.00021 0.00018 -0.00008 0.00017 -0.00001 -0.00004 0.00000 -0.00007 -0.00005 -0.00138 0.00026 0.00038 0.00018 0.00033 0.00022 0.00107 -0.00021 -0.00032 -0.00026 -0.00011 -0.00017 -0.00006 0.00014 -0.00008 -0.00033 0.00034 0.00000 -0.00016 0.00005 0.00003 -0.00006 0.00013 0.00002 0.00008 -0.00024 0.00025 -0.00011 0.00002 0.00001 -0.00048 0.00096 -0.00092 0.00054 -0.00030 0.00017 0.00026 0.00086 -0.00082 0.00038 -0.00063 -0.00003 -0.00010 -0.00007 -0.00008 0.00026 -0.00004 0.00005 0.00001 0.00026 -0.00022 0.00003 0.00001 -0.00010 -0.00018 0.00005 0.00001 -0.00003 0.00008 0.00007 -0.00011 0.00006 0.00004 -0.00009 0.00003 0.00006 -0.00023 0.00007 -0.00003 0.00015 0.00005 -0.00002 0.00000 0.00011 -0.00011 -0.00004 -0.00001 0.00005 -0.00002 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00244 -0.00209 -0.00211 -0.00080 -0.00075 0.00209 0.00220 0.00220 -0.00155 -0.00156 -0.00164 -0.00060 -0.00061 -0.00069 0.00297 0.00312 0.00305 0.00198 0.00213 0.00206 -0.00119 -0.00141 -0.00137 -0.00003 -0.00025 -0.00021 -0.00050 -0.00039 -0.00049 -0.00071 -0.00060 -0.00069 -0.00039 -0.00028 -0.00038 -0.00048 -0.00070 -0.00060 -0.00046 -0.00068 -0.00058 -0.00059 -0.00081 -0.00071 -0.00180 -0.00168 -0.00181 -0.00182 -0.00170 -0.00183 -0.00162 -0.00149 -0.00162 -0.00459 -0.00405 -0.00474 -0.00465 -0.00410 -0.00480 -0.00462 -0.00407 -0.00477 -0.00418 -0.00434 -0.00379 -0.00357 -0.00373 -0.00318 -0.00368 -0.00384 -0.00329 0.00077 0.00070 0.00070 0.00055 0.00048 0.00049 0.00051 0.00043 0.00044 0.00227 0.00248 0.00246 0.00217 0.00238 0.00236 0.00228 0.00250 0.00248 0.01155 0.01246 0.01268 0.01107 0.01198 0.01220 0.01170 0.01261 0.01283 0.01131 0.01239 0.01238 0.01154 0.01261 0.01261 0.01106 0.01213 0.01213 0.00186 0.00152 0.00205 0.00172 0.00184 0.00151 0.00142 0.00146 0.00149 0.00153 0.00131 0.00135 -0.00315 -0.00345 -0.00350 -0.00322 -0.00352 -0.00357 -0.00316 -0.00346 -0.00351 -0.01411 -0.01550 -0.01531 -0.01529 -0.01668 -0.01648 -0.01564 -0.01703 -0.01684 0.00007 0.00003 -0.00009 0.00010 0.00006 -0.00006 0.00026 0.00022 0.00011 -0.00051 -0.00064 -0.00019 -0.00032 0.00045 0.00043 0.00011 0.00009 0.00012 0.00006 0.00026 0.00019 0.00004 -0.00004 0.00005 -0.00002 0.00002 0.00005 0.00009 0.00012 -0.00010 -0.00013 -0.00003 -0.00006 2.76666 1.88706 2.59460 2.83102 2.38183 2.84559 2.80756 2.76274 2.93561 2.94831 2.91615 2.92772 2.92986 2.95116 2.09349 2.93846 2.08690 2.08800 2.93888 2.08955 2.08997 2.94259 2.08860 2.08596 2.92827 2.92934 2.94613 2.11571 2.09185 2.08460 2.08697 2.96657 2.08778 2.09014 2.08978 2.08763 2.90512 2.12546 2.08365 2.08993 2.09018 2.08926 2.08948 2.08539 2.09084 2.67478 2.68033 2.08085 2.08862 2.67094 2.06653 2.66910 2.06808 2.67139 2.07142 2.67303 2.07191 2.07125 1.86707 2.04078 1.90190 2.06023 2.02351 1.74641 1.96786 1.93775 1.93359 1.95134 1.92166 1.79589 1.99610 1.90938 1.97660 1.91327 1.87136 1.83158 1.95315 1.89410 1.96676 1.92710 1.88999 1.81871 1.97172 1.89211 1.96178 1.93006 1.88831 1.82181 1.89273 1.96746 1.93114 1.96706 1.88274 1.89068 1.92273 1.85548 1.93845 1.93267 1.92184 1.83613 1.95186 1.92662 1.92982 1.95450 1.86657 1.82768 1.94741 1.93679 1.95433 1.92699 1.87184 1.84607 1.94633 1.92622 1.95639 1.92372 1.86614 1.85130 1.93094 1.94033 1.92440 1.95250 1.86553 1.98297 1.97045 1.90989 1.83415 1.89288 1.86804 1.93874 1.94797 1.92793 1.88582 1.87607 1.88476 1.92293 1.92356 1.95583 1.89719 1.87160 1.89102 2.08162 2.11962 2.08108 2.16426 1.98816 2.13059 1.97469 1.79406 1.89063 1.96084 1.91388 1.92597 2.10176 2.06509 2.11630 2.09836 2.09521 2.08922 2.09928 2.08855 2.09534 2.10191 2.08636 2.09491 2.08398 2.09985 2.09935 -2.29806 1.86160 -0.22031 0.04668 -3.11477 1.29183 -2.87247 -0.83395 -0.68010 1.37460 -2.74283 -3.03637 -0.98167 1.18408 0.42809 -1.66758 2.53972 2.80273 0.70705 -1.36883 -2.78942 1.40732 -0.67112 1.19054 -0.89591 -2.97435 0.65981 2.79818 -1.40046 -1.42016 0.71821 2.80276 2.71248 -1.43234 0.65221 1.10395 -1.00190 -3.09904 3.04496 0.93911 -1.15803 -1.07064 3.10670 1.00956 2.97501 0.88145 -1.22585 1.04093 -1.05264 3.12325 -1.11637 3.07325 0.96596 -0.69539 -2.82983 1.36071 -2.84651 1.30224 -0.79040 1.33756 -0.79688 -2.88953 0.67472 -1.38451 2.81525 2.83878 0.77955 -1.30388 -1.35546 2.86850 0.78508 1.04799 -3.12137 -0.98034 -1.00225 1.11157 -3.03059 -3.11502 -1.00120 1.13982 -0.42316 -2.54074 1.65605 -2.55268 1.61292 -0.47347 1.61460 -0.50298 -2.58938 0.44829 2.57940 -1.63225 2.58926 -1.56281 0.50872 -1.58150 0.54961 2.62114 -0.39673 1.69024 -2.52295 1.63600 -2.56022 -0.49022 -2.53752 -0.45055 1.61944 0.11543 -3.07107 -1.97946 1.11723 2.15646 -1.03003 -2.93262 0.18954 -0.88259 2.23958 1.26806 -1.89296 0.01123 2.12425 -2.07457 2.12143 -2.04874 0.03563 -2.08202 0.03099 2.11536 -0.03154 -2.12279 2.08688 -2.15619 2.03575 -0.03777 2.05065 -0.04060 -2.11411 1.02235 -0.99964 3.13502 -3.09841 1.16278 -0.98573 -1.10542 -3.12742 1.00725 3.09724 -0.03500 -0.00045 -3.13269 -3.09367 0.07850 0.00303 -3.10798 -0.00350 -3.13981 3.12846 -0.00785 -0.00168 -3.13962 3.10943 -0.02851 0.00484 -3.13909 3.14113 -0.00280 -0.00226 -3.14152 3.13567 -0.00359 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000003 0.040849 0.005930 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -5.216802e-06 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 1 2 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 20 20 21 21 22 22 23 23 24 24 25 10 51 19 20 19 5 11 15 7 16 17 8 9 10 26 12 27 28 13 29 30 14 31 32 18 19 12 33 34 35 36 14 37 38 39 40 20 41 42 43 44 45 46 47 48 21 22 49 50 23 52 24 53 25 54 25 55 56 1.4641 0.9986 1.3729 1.4981 1.2604 1.5058 1.4857 1.4618 1.5535 1.5601 1.5432 1.5494 1.5503 1.5618 1.1078 1.5549 1.1043 1.1049 1.5556 1.1057 1.1059 1.5567 1.1053 1.1038 1.5495 1.5501 1.559 1.1196 1.107 1.1031 1.1044 1.5699 1.1048 1.106 1.1059 1.1047 1.5374 1.1248 1.1026 1.1059 1.1061 1.1056 1.1057 1.1035 1.1064 1.4154 1.4184 1.1011 1.1053 1.4134 1.0936 1.4124 1.0944 1.4136 1.0961 1.4145 1.0964 1.0961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 10 19 5 5 11 4 4 4 7 7 16 8 8 8 9 9 10 5 5 5 12 12 27 6 6 6 13 13 29 6 6 6 14 14 31 1 1 1 6 6 18 4 4 4 12 12 33 7 7 7 11 11 35 8 8 8 14 14 37 9 9 9 13 13 39 4 4 4 20 20 41 5 5 5 43 43 44 5 5 5 46 46 47 10 10 21 2 2 3 2 2 2 15 15 49 18 18 23 18 18 24 21 21 25 22 22 25 23 23 24 1 2 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 51 20 11 15 15 7 16 17 16 17 17 9 10 26 10 26 26 12 27 28 27 28 28 13 29 30 29 30 30 14 31 32 31 32 32 6 18 19 18 19 19 12 33 34 33 34 34 11 35 36 35 36 36 14 37 38 37 38 38 13 39 40 39 40 40 20 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 21 22 22 3 10 10 15 49 50 49 50 50 23 52 52 24 53 53 25 54 54 25 55 55 24 56 56 106.9741 116.935 108.9967 118.0572 115.9457 100.0654 112.7371 111.0193 110.7896 111.7992 110.1176 102.9003 114.3321 109.4271 113.2627 109.6116 107.226 104.9321 111.9077 108.5257 112.687 110.4192 108.2917 104.2837 112.9564 108.3877 112.3915 110.5652 108.1801 104.3203 108.4574 112.7454 110.6611 112.7105 107.8826 108.3314 110.1567 106.3153 111.0839 110.7139 110.1134 105.2115 111.8308 110.3854 110.574 111.9774 106.9456 104.7138 111.5918 110.9557 111.9812 110.4074 107.2481 105.7999 111.4614 110.417 112.062 110.2385 106.9126 106.0568 110.5852 111.2194 110.2383 111.9062 106.8887 113.6217 112.9029 109.4332 105.0742 108.4566 107.0278 111.081 111.5958 110.475 108.0481 107.4903 107.9948 110.186 110.2086 112.0601 108.7029 107.2303 108.3435 119.2743 121.4423 119.2349 124.008 113.9117 122.0701 113.1548 102.788 108.3265 112.3388 109.6545 110.3513 120.4222 118.3144 121.2611 120.2295 120.0469 119.7006 120.2807 119.6644 120.0542 120.4293 119.541 120.0294 119.4028 120.3123 120.2848 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 51 51 51 20 20 19 19 19 11 11 11 15 15 15 5 5 5 15 15 15 5 5 5 11 11 11 4 4 4 16 16 16 17 17 17 4 4 4 7 7 7 17 17 17 4 4 4 7 7 7 16 16 16 9 9 9 10 10 10 26 26 26 8 8 8 10 10 10 26 26 26 8 8 8 9 9 9 26 26 26 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 1 1 6 6 19 19 1 1 6 6 18 18 4 4 4 33 33 33 34 34 34 8 8 8 37 37 37 38 38 38 4 4 4 41 41 41 42 42 42 10 10 22 22 10 10 21 21 18 18 52 52 18 18 53 53 21 21 54 54 22 22 55 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 10 10 10 19 19 20 20 20 5 5 5 5 5 5 11 11 11 11 11 11 15 15 15 15 15 15 7 7 7 7 7 7 7 7 7 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 19 19 19 19 19 19 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 6 18 19 3 10 15 49 50 7 16 17 7 16 17 12 33 34 12 33 34 20 41 42 20 41 42 12 27 28 12 27 28 12 27 28 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48 13 29 30 13 29 30 13 29 30 14 31 32 14 31 32 14 31 32 1 18 19 1 18 19 1 18 19 11 35 36 11 35 36 11 35 36 14 37 38 14 37 38 14 37 38 13 39 40 13 39 40 13 39 40 21 22 21 22 21 22 2 3 2 3 2 3 7 35 36 7 35 36 7 35 36 9 39 40 9 39 40 9 39 40 2 49 50 2 49 50 2 49 50 23 52 23 52 24 53 24 53 25 54 25 54 25 55 25 55 24 56 24 56 23 56 23 -131.5292 106.7816 -12.5019 2.7205 -178.4198 73.8964 -164.7064 -47.9078 -38.8782 78.8481 -157.0587 -173.9368 -56.2106 67.8826 24.3578 -95.7239 145.3408 160.4707 40.3889 -78.5464 -159.7539 80.714 -38.3741 68.2146 -51.3176 -170.4056 37.8332 160.3463 -80.2125 -81.3284 41.1847 160.6259 155.436 -82.0509 37.3904 63.2791 -57.3646 -177.5275 174.4899 53.8462 -66.3168 -61.3094 178.0469 57.884 170.5588 50.5992 -70.1324 59.7448 -60.2147 179.0537 -63.8705 176.17 55.4383 -39.5798 -161.9057 78.2348 -162.8263 74.8478 -45.0117 76.9011 -45.4248 -165.2843 38.8983 -79.0779 161.5192 162.8546 44.8784 -74.5245 -77.4508 164.5729 45.17 60.0014 -178.8809 -56.2099 -57.4566 63.6611 -173.6679 -178.5068 -57.3892 65.2819 -24.3752 -145.716 94.7434 -146.3821 92.2772 -27.2634 92.3788 -28.9619 -148.5025 25.0236 147.0753 -94.2474 147.7197 -90.2286 28.4488 -91.2835 30.7682 149.4455 -23.3788 96.1341 -145.264 93.075 -147.4122 -28.8103 -146.0225 -26.5096 92.0923 6.5071 -176.0466 -113.5321 63.9143 123.4507 -59.1029 -168.1084 10.7762 -50.6539 128.2306 72.5799 -108.5356 0.824 121.9078 -118.6635 121.7335 -117.1826 2.2461 -119.1099 1.9739 121.4026 -0.9989 -120.7387 120.4463 -122.6648 117.5954 -1.2196 118.3899 -1.35 -120.165 58.5724 -57.277 179.6287 -177.5314 66.6192 -56.4751 -63.3512 -179.2006 57.7051 177.4882 -1.9684 -0.0151 -179.4717 -177.2799 4.4733 0.1674 -178.0794 -0.2078 -179.9011 179.2326 -0.4607 -0.0984 -179.885 178.1545 -1.6321 0.276 -179.8596 179.9681 -0.1674 -0.1236 -179.9881 179.6619 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.2295999999998 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5PY 5PZ 6PX 6PY 6PZ 3 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 1 -1.8890 -1.6425 -2.1968 3.3305 -143.1854 -145.5793 -150.7952 -3.5246 -1.3333 2.2653 3.3345 0.9407 -4.2752 -3.5246 -1.3333 2.2653 11.9638 18.6983 -6.1187 -17.4030 -17.4923 4.2286 4.4591 18.9452 -2.0623 -2.8465 -8123.8992 -2662.4023 -1381.3183 -41.6722 109.4251 -23.9722 23.8225 45.6536 5.8493 -1870.2481 -1624.9441 -685.0995 -22.8287 19.1168 -3.7135 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.2295999999998 AuxInfo=1/0/N:16,17,25,23,24,13,14,12,21,22,8,9,7,11,15,20,18,6,19,5,10,4,3,1,2/E:(1,2)(4,5)(6,7)(9,10)(11,12)/CRV:3.3,4.3,5.3,9.3,10.3,17.3,19.3,23.1/rA:56OOO1NCCCCCCCCCCCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s5;s6;s6;s1s6;s4;s7s11;s8;s9s13;s4;s5;s5;s10;s2s3s10;s2s15;s18;s18;s21;s22;s23s24;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s20;s20;s1;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3369183 0.1466733 0.1249569 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 56 MxSgA2= 56. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F 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= 22578 NPrTT= 113193 LenC2= 19828 LenP2D= 60638. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 8.86D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 303 303 303 303 303 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1097.17960888467 -1097.26673617048 -0.087127285807 -1097.63794177305 -0.371205602569 -1097.61722448791 0.020717285141 -1097.75630758726 -0.139083099356 -1097.76375870931 -0.007451122046 -1097.76430825407 -0.000549544757 -1097.76440147157 -0.000093217505 -1097.76440456958 -0.000003098008 -1097.76443421859 -0.000029649008 -1097.76443567290 -0.000001454314 -1097.76443529266 0.000000380237 -1097.76443589108 -0.000000598416 -1097.76443593408 -0.000000043003 -1097.76443593644 -0.000000002356 -1097.76443593671 -0.000000000270 -1097.76443593671 -0.000000000003 -1097.76443594 17 1.094043569850e+03 -7.393029347109e+03 2.784001530405e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1207758260. IVT= 315062 IEndB= 315062 NGot= 4160749568 MDV= 2968323301 LenX= 2968323301 LenY= 2968225516 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= 48828 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.43202102e-01 -6.46192883e-01 -8.64303978e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005862087 0.023453239 0.016777549 0.021799698 0.010063029 -0.013214662 -0.000270039 -0.022959346 0.034616910 0.005808780 -0.006522144 0.000572581 -0.004908081 0.020255773 0.006513582 0.004179048 0.000571094 -0.008288574 -0.004514995 0.010772887 -0.002969335 -0.001475059 -0.013727889 0.000542881 0.003899662 0.012489687 -0.005705991 -0.002957289 0.000406737 0.006384433 0.004802884 0.003274421 -0.010848173 -0.008964669 -0.000024329 -0.014348676 0.007670446 -0.012886928 -0.004588244 0.009567299 0.005708817 -0.009927398 0.004434148 0.005212254 0.002091122 -0.003139235 -0.003288663 0.001605523 0.002265608 0.000968573 0.002045113 0.021996758 -0.034363617 0.003220037 -0.002159459 0.023298665 -0.026128632 -0.020198787 -0.025577794 0.005066878 -0.008314621 0.014691458 0.018705160 -0.009059407 0.008363726 -0.020281871 -0.003718479 0.007735783 0.006599668 -0.003527537 0.001901031 -0.010950667 -0.006812138 0.012089496 -0.002997894 -0.005264999 0.000260942 -0.003854179 -0.005586415 0.002058638 0.003297033 0.003361552 0.003712307 0.004361532 -0.004373237 -0.006005072 0.001714588 -0.000732579 0.003074870 0.008038888 -0.004540137 0.001129890 0.007184451 -0.003323734 0.006107604 -0.001644960 -0.003301060 -0.014081433 0.001900442 0.007054956 -0.003611307 -0.000876753 0.000621554 0.000823118 -0.005232629 -0.004295697 -0.002605223 -0.004210244 0.004725825 -0.004291253 0.001749938 -0.000193793 -0.005341114 -0.003935182 0.001374937 0.001352208 -0.006391809 0.005983875 0.002695427 -0.000305221 -0.007557165 -0.013154937 0.002629547 0.001458131 0.001947354 0.005871897 0.001740444 -0.003021516 0.005727589 -0.001868135 -0.005454668 -0.005182443 -0.003638899 0.003995878 0.001323191 -0.005980979 0.002437013 0.001870758 0.004828762 0.001114360 -0.003911635 0.001710731 -0.002956414 0.007127061 -0.001090943 0.003560115 -0.007306957 0.003178836 -0.001222026 0.007633469 0.001124228 -0.014128579 0.010770830 0.005924618 -0.005688918 0.002099641 0.003127183 -0.006588763 -0.001786765 -0.001438256 0.004443342 0.004910473 -0.001893903 0.001442436 -0.006416023 -0.003402324 0.006089760 -0.001647853 0.034616910 0.008934448 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1097.79671788863 -1097.79715920840 -0.000441319770 -1097.79715813341 0.000001074994 -1097.79716100206 -0.000002868654 -1097.79731085908 -0.000149857015 -1097.79731214402 -0.000001284942 -1097.79731164470 0.000000499323 -1097.79731247174 -0.000000827044 -1097.79731251146 -0.000000039721 -1097.79731251643 -0.000000004965 -1097.79731251685 -0.000000000418 -1097.79731251693 -0.000000000088 -1097.79731251689 0.000000000049 -1097.79731252 13 1.092158834167e+03 -7.320467850169e+03 2.748889528740e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1207758260. IVT= 315062 IEndB= 315062 NGot= 4160749568 MDV= 2968323301 LenX= 2968323301 LenY= 2968225516 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= 48828 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.818000 -18.773642 -18.752547 -13.982850 -10.035839 -9.974374 -9.963628 -9.934057 -9.928075 -9.918287 -9.910689 -9.900706 -9.900361 -9.899547 -9.896568 -9.896519 -9.895906 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0.146678 0.148516 0.152893 0.159844 0.162483 0.163794 0.168302 0.173101 0.175251 0.176632 0.178265 0.184415 0.191362 0.199103 0.201866 0.204555 0.210537 0.212626 0.218048 0.220306 0.223127 0.227681 0.228831 0.241144 0.243195 0.249546 0.256433 0.258825 0.263602 0.266884 0.271693 0.275574 0.278518 0.280312 0.284130 0.287249 0.293147 0.296760 0.302692 0.304764 0.308287 0.315954 0.318347 0.323189 0.328084 0.332450 0.337872 0.349325 0.351747 0.356229 0.359806 0.365842 0.367312 0.372534 0.379976 0.380731 0.388530 0.388729 0.398638 0.403434 0.408137 0.415941 0.417387 0.422949 0.438318 0.442087 0.442762 0.446055 0.446583 0.453783 0.457789 0.463468 0.465412 0.473581 0.479860 0.486379 0.495410 0.500061 0.504323 0.518665 0.521598 0.529730 0.535123 0.545780 0.548344 0.560694 0.584731 0.587910 0.608857 0.610227 0.615107 0.627511 0.633550 0.643799 0.652181 0.653147 0.674340 0.684510 0.700886 0.729776 0.742503 0.750665 0.785595 0.788983 0.810926 0.816803 0.842706 0.860629 0.867637 0.888394 0.899151 0.903872 0.919986 0.921950 0.930062 0.940723 0.947880 0.950468 0.962969 0.977822 0.982060 0.988875 0.995088 1.000326 1.014987 1.019150 1.023947 1.039087 1.046363 1.057873 1.067346 1.077522 1.091355 1.091654 1.105172 1.116559 1.124308 1.132959 1.144697 1.147175 1.156380 1.168524 1.172397 1.180305 1.199204 1.203555 1.211283 1.221132 1.230156 1.235804 1.245684 1.275580 1.282031 1.299531 1.306840 1.317491 1.348569 1.352419 1.390998 1.413494 1.465909 1.491470 1.547431 1.554760 1.581386 1.716363 1.784647 1.832650 22.323828 22.458485 22.463191 22.531677 22.543640 22.567598 22.582170 22.584004 22.613521 22.630949 22.635746 22.642410 22.658167 22.667876 22.673831 22.691436 22.695382 22.703638 22.709727 22.720107 22.793839 31.568123 41.519889 41.554773 41.594298 29.115061 29.116920 29.117208 22.048296 15.955004 15.958252 15.958091 15.961479 15.957407 15.958791 15.954001 15.955777 15.955806 15.955920 15.957354 15.954106 15.958005 15.954422 15.956724 15.956228 15.958702 15.958635 15.957092 15.957093 15.955729 2.473360 2.655096 2.663294 1.661521 1.514344 1.382488 1.464883 1.584555 1.407660 1.649941 1.613178 1.581904 1.402633 1.346846 1.582856 1.469494 1.582019 1.445569 1.527576 1.471992 1.498952 1.399970 1.373293 1.461236 1.447607 1.209272 1.318196 1.396669 1.040183 1.509479 1.243728 1.151941 1.288824 1.491013 1.342334 1.363098 1.179207 1.167771 1.187878 1.236747 1.160431 1.159500 1.105610 1.310859 1.253133 1.060538 1.283243 1.453888 1.418174 1.694779 1.359978 1.476307 1.306209 1.310735 1.464957 1.492718 1.312431 1.324759 1.332489 1.813647 1.322118 1.308135 2.091722 1.319566 2.183822 1.817446 1.586829 1.353782 1.720898 2.211187 1.411387 1.562917 2.158700 1.577341 1.073721 1.274528 1.237482 1.150779 1.366851 1.249108 1.422573 1.204613 1.300432 1.211488 1.178164 1.383454 1.359079 1.111990 1.243238 1.214801 1.248727 1.094484 1.441899 1.278757 1.201614 1.344022 1.224648 1.543476 1.187701 1.473837 1.284799 1.188284 1.591058 1.210445 1.242351 1.320869 1.347336 1.290218 1.175010 1.330983 1.787078 1.499550 1.556347 1.429890 1.297700 1.442834 1.424843 1.451060 1.382451 1.421273 1.447158 1.443209 1.532565 1.473413 1.460815 1.493740 1.448729 1.554822 1.499103 1.615397 1.405184 1.573099 1.593048 1.559502 1.527559 1.826658 1.665726 1.600709 1.395436 1.762644 1.651926 1.874919 1.624428 1.839608 1.795904 1.601659 1.757107 1.772289 1.612921 1.666255 1.570442 1.657950 2.248476 1.533176 1.835481 2.028950 2.330625 2.141863 2.015890 2.136214 2.247396 2.401970 2.450777 2.490762 2.441492 2.229473 2.100648 2.047499 2.024075 2.101292 2.288009 2.020941 2.216559 2.118876 2.255200 2.125546 2.105742 1.999991 1.958790 1.983557 1.924865 1.964131 2.102385 2.657781 2.125395 2.028893 2.620304 2.063034 2.007995 2.170353 2.229946 1.996036 1.859254 2.763087 2.401898 2.321373 2.455430 2.266311 2.383379 2.536012 2.756901 2.820548 2.762767 2.773120 2.879161 2.897096 2.903489 2.776780 2.867669 2.928921 2.934163 2.958063 3.007790 2.844360 3.055464 2.943873 3.049754 2.976480 2.859974 2.805918 2.917002 2.907317 2.853438 2.806659 2.745735 2.924128 2.871170 2.866712 2.785131 2.814626 2.648890 2.739505 2.671160 2.758496 2.693218 2.656320 2.666728 2.699601 2.882565 2.714464 2.716412 2.729497 2.765491 2.776602 2.753410 2.853922 2.908861 2.838485 2.856042 2.786588 2.960443 2.878486 2.813211 3.286796 3.055444 2.927936 3.118855 2.974275 4.037485 5.144153 5.317388 5.231746 57.408248 57.408545 57.407836 57.408786 57.414254 57.407365 57.406933 57.407571 57.392867 57.410457 57.405361 57.393289 57.398558 57.391350 57.390956 57.387816 57.377885 57.397731 57.383737 57.379366 57.383838 80.072394 105.847509 105.839467 105.842790 1.092158834167D+03 PT18415.500S 2017-05-28T08:57:20.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 1.13225 0.85947 0.93567 0.92777 1.24342 1.14081 1.09225 0.45281 0.35179 0.32114 1.13230 0.85932 0.94622 0.88744 1.11262 1.16245 1.18295 0.26740 0.32351 0.32961 1.13247 0.85918 0.97191 0.84785 1.18053 1.13511 1.08614 0.40981 0.34571 0.25003 1.15937 0.83079 0.82930 0.78515 1.07154 1.05128 0.90982 0.22576 0.19483 0.04302 1.17440 0.81398 0.73885 0.42825 0.81262 0.85120 0.88937 -0.07034 -0.03330 -0.03508 1.17428 0.81396 0.72729 0.56362 0.88459 0.87348 0.89249 0.05700 0.00882 0.10448 1.17426 0.81411 0.72635 0.62729 0.92755 0.90199 0.85116 0.26416 0.16915 0.06656 1.17423 0.81410 0.72128 0.63494 0.88343 0.89751 0.90731 0.12833 0.17974 0.18345 1.17423 0.81415 0.72239 0.63408 0.85822 0.90224 0.92911 0.10617 0.14124 0.19607 1.17434 0.81358 0.73643 0.61428 0.85490 0.90242 0.80761 0.02704 0.06233 -0.03199 1.17427 0.81416 0.73294 0.60337 0.92024 0.90976 0.83241 0.16861 0.15678 0.08370 1.17423 0.81420 0.72440 0.60186 0.90262 0.87842 0.90805 0.19507 0.12643 0.17449 1.17425 0.81420 0.72492 0.60083 0.89236 0.88818 0.89821 0.15438 0.12349 0.18031 1.17425 0.81422 0.72440 0.59802 0.90858 0.85613 0.91498 0.17314 0.07849 0.21529 1.17424 0.81414 0.73450 0.61856 0.89216 0.88303 0.89892 0.09112 0.14181 0.14795 1.17421 0.81426 0.72475 0.69998 0.89809 0.91380 0.91587 0.19422 0.20746 0.23610 1.17422 0.81420 0.72614 0.69981 0.92642 0.89568 0.90376 0.23046 0.19020 0.19860 1.17430 0.81374 0.75524 0.39122 0.82620 0.86496 0.94075 0.11681 -0.08528 -0.23333 1.17455 0.81368 0.80202 0.25710 0.80815 0.84651 0.81526 0.10178 0.11030 0.09831 1.17428 0.81409 0.74186 0.63936 0.82526 0.82682 0.98255 0.05949 0.11583 0.21559 1.17432 0.81397 0.75187 0.54023 0.79886 0.88877 0.95841 0.17319 0.05617 0.23733 1.17431 0.81394 0.75216 0.53336 0.81136 0.90309 0.93612 0.17184 0.11625 0.16699 1.17437 0.81409 0.75408 0.51879 0.79958 0.89803 0.92948 0.18812 0.11610 0.04888 1.17437 0.81407 0.75368 0.51996 0.80144 0.88993 0.93682 0.19537 0.04700 0.13743 1.17438 0.81412 0.75513 0.52190 0.80658 0.90066 0.91909 0.22293 0.15938 -0.01946 0.52080 0.23612 0.51978 0.26872 0.51757 0.24171 0.52066 0.25023 0.52106 0.27265 0.51485 0.24171 0.52049 0.24208 0.52348 0.28785 0.52328 0.25787 0.52014 0.24898 0.52061 0.25671 0.52046 0.26352 0.52084 0.25631 0.52125 0.25638 0.52047 0.26390 0.52009 0.27958 0.51899 0.22623 0.51640 0.25789 0.51687 0.25767 0.51358 0.26161 0.51438 0.27645 0.51171 0.22662 0.51678 0.27939 0.52043 0.23601 0.51365 0.24303 0.49033 0.15602 0.51506 0.20358 0.52225 0.23972 0.52132 0.24910 0.52177 0.25150 0.52117 0.24833 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 O O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.457375 -0.203815 -0.218741 -0.100856 0.430048 -0.100016 -0.522590 -0.524312 -0.477894 0.039052 -0.396227 -0.499771 -0.451138 -0.457492 -0.396429 -0.778726 -0.759483 0.435394 0.172341 -0.395120 -0.393115 -0.379422 -0.241521 -0.270070 -0.254708 0.243072 0.211496 0.240721 0.229107 0.206297 0.243446 0.237426 0.188666 0.218842 0.230886 0.222674 0.216017 0.222856 0.222365 0.215626 0.200337 0.254781 0.225707 0.225455 0.224810 0.209165 0.261668 0.203839 0.243553 0.243319 0.353656 0.281363 0.238030 0.229586 0.226726 0.230495 0.00000 -9.97437 -9.96363 -9.93406 -9.92807 -9.91829 -9.91069 -9.90071 -9.90036 -9.89955 -9.89657 -9.89652 -9.89591 -9.89401 -9.88866 -9.88122 -9.88046 -9.87872 -9.87772 -9.87331 -9.87301 -1.02278 -0.94918 -0.92157 -0.84659 -0.77240 -0.74901 -0.73067 -0.70256 -0.69199 -0.67322 -0.66626 -0.64709 -0.62486 -0.61496 -0.60937 -0.59601 -0.57896 -0.54199 -0.53303 -0.52115 -0.50764 -0.49741 -0.49212 -0.48257 -0.46672 -0.46007 -0.43820 -0.43010 -0.42659 -0.42178 -0.41743 -0.41378 -0.40963 -0.39408 -0.39190 -0.38687 -0.38155 -0.37290 -0.36553 -0.36378 -0.35539 -0.35295 -0.35058 -0.34881 -0.34040 -0.32825 -0.32275 -0.32104 -0.31155 -0.30665 -0.30326 -0.30227 -0.29955 -0.29782 -0.29186 -0.28378 -0.28265 -0.28044 -0.27849 -0.27463 -0.27199 -0.26678 -0.26562 -0.25801 -0.24332 -0.22019 -0.21776 -0.21274 -0.15853 -0.05821 -0.03173 -0.02700 0.03705 0.05435 0.06458 0.07853 0.08410 0.09480 0.09558 0.09968 0.10128 0.10518 0.11093 0.11388 0.11639 0.12080 0.12403 0.12470 0.12822 0.13209 0.13613 0.13947 0.14097 0.14385 0.14668 0.14852 0.15289 0.15984 0.16248 0.16379 0.16830 0.17310 0.17525 0.17663 0.17826 0.18442 0.19136 0.19910 0.20187 0.20456 0.21054 0.21263 0.21805 0.22031 0.22313 0.22768 0.22883 0.24114 0.24320 0.24955 0.25643 0.25883 0.26360 0.26688 0.27169 0.27557 0.27852 0.28031 0.28413 0.28725 0.29315 0.29676 0.30269 0.30476 0.30829 0.31595 0.31835 0.32319 0.32808 0.33245 0.33787 0.34932 0.35175 0.35623 0.35981 0.36584 0.36731 0.37253 0.37998 0.38073 0.38853 0.38873 0.39864 0.40343 0.40814 0.41594 0.41739 0.42295 0.43832 0.44209 0.44276 0.44605 0.44658 0.45378 0.45779 0.46347 0.46541 0.47358 0.47986 0.48638 0.49541 0.50006 0.50432 0.51867 0.52160 0.52973 0.53512 0.54578 0.54834 0.56069 0.58473 0.58791 0.60886 0.61023 0.61511 0.62751 0.63355 0.64380 0.65218 0.65315 0.67434 0.68451 0.70089 0.72978 0.74250 0.75067 0.78560 0.78898 0.81093 0.81680 0.84271 0.86063 0.86764 0.88839 0.89915 0.90387 0.91999 0.92195 0.93006 0.94072 0.94788 0.95047 0.96297 0.97782 0.98206 0.98887 0.99509 1.00033 1.01499 1.01915 1.02395 1.03909 1.04636 1.05787 1.06735 1.07752 1.09136 1.09165 1.10517 1.11656 1.12431 1.13296 1.14470 1.14718 1.15638 1.16852 1.17240 1.18031 1.19920 1.20356 1.21128 1.22113 1.23016 1.23580 1.24568 1.27558 1.28203 1.29953 1.30684 1.31749 1.34857 1.35242 1.39100 1.41349 1.46591 1.49147 1.54743 1.55476 1.58139 1.71636 1.78465 1.83265 22.32383 22.45848 22.46319 22.53168 22.54364 22.56760 22.58217 22.58400 22.61352 22.63095 22.63575 22.64241 22.65817 22.66788 22.67383 22.69144 22.69538 22.70364 22.70973 22.72011 22.79384 31.56812 41.51989 41.55477 41.59430 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 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36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 1.13231 0.85944 0.93808 0.93649 1.19467 1.28366 0.96907 0.44666 0.48689 0.23622 1.13238 0.85927 0.94919 0.90357 1.12787 1.13779 1.15697 0.33107 0.33265 0.31381 1.13252 0.85916 0.97124 0.87088 1.15219 1.14464 1.08211 0.40973 0.39260 0.25595 1.15935 0.83091 0.82143 0.78260 1.09263 1.02504 0.90586 0.28102 0.18552 0.05644 1.17449 0.81400 0.73831 0.45329 0.81517 0.82671 0.87465 -0.03518 -0.01240 -0.03452 1.17437 0.81403 0.72747 0.57582 0.86816 0.86334 0.87514 0.04458 0.00799 0.09987 1.17431 0.81412 0.72486 0.65035 0.92515 0.88884 0.84131 0.24531 0.15653 0.07267 1.17429 0.81417 0.72151 0.65457 0.86620 0.87994 0.91380 0.12494 0.15600 0.18062 1.17429 0.81417 0.72162 0.65549 0.84483 0.89326 0.92217 0.10271 0.15369 0.19750 1.17444 0.81365 0.73003 0.66216 0.84952 0.88183 0.78602 0.07090 0.02754 0.00214 1.17435 0.81423 0.73169 0.62223 0.90033 0.90183 0.81972 0.16784 0.15538 0.08615 1.17430 0.81424 0.72371 0.62714 0.89773 0.85819 0.89994 0.19051 0.11797 0.18299 1.17433 0.81424 0.72385 0.62465 0.88098 0.86785 0.89465 0.14295 0.12649 0.18276 1.17433 0.81424 0.72357 0.62390 0.89639 0.84074 0.90666 0.15989 0.08716 0.20150 1.17428 0.81421 0.73191 0.62966 0.86751 0.87645 0.90739 0.07813 0.13047 0.15642 1.17426 0.81427 0.72390 0.70473 0.88840 0.90818 0.90853 0.17963 0.20886 0.23418 1.17424 0.81423 0.72436 0.71356 0.91837 0.89555 0.89732 0.21791 0.19103 0.19129 1.17440 0.81381 0.75018 0.45004 0.82476 0.88130 0.87456 0.07567 -0.13937 -0.08078 1.17463 0.81375 0.80125 0.29974 0.80516 0.81882 0.80987 0.11937 0.10034 0.06856 1.17446 0.81402 0.74829 0.64670 0.79779 0.79333 0.98053 0.06962 0.11430 0.19672 1.17439 0.81401 0.75166 0.56514 0.82390 0.89841 0.89008 0.21531 0.02275 0.24649 1.17437 0.81397 0.75181 0.56104 0.81360 0.93731 0.86709 0.15815 0.12066 0.16516 1.17441 0.81414 0.75394 0.53100 0.81099 0.92327 0.87006 0.14454 0.11916 0.08568 1.17441 0.81411 0.75352 0.53225 0.82098 0.90628 0.87872 0.22154 -0.02542 0.17253 1.17442 0.81416 0.75461 0.53918 0.81552 0.92221 0.86467 0.18075 0.11697 0.06837 0.51656 0.24203 0.51497 0.27510 0.51479 0.24882 0.51606 0.27291 0.51162 0.25690 0.51173 0.25306 0.51522 0.25819 0.51398 0.30196 0.51869 0.26933 0.51582 0.25870 0.51625 0.26213 0.51585 0.28034 0.51658 0.27182 0.51652 0.27000 0.51581 0.28048 0.50812 0.30450 0.51327 0.22716 0.51245 0.26521 0.51260 0.26545 0.51009 0.27146 0.50998 0.28054 0.50808 0.23170 0.51165 0.28429 0.51610 0.25213 0.50980 0.25799 0.46965 0.16098 0.51041 0.20651 0.51288 0.22646 0.51629 0.26029 0.51630 0.26412 0.51628 0.25745 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 O O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.483486 -0.244569 -0.271004 -0.140811 0.385491 -0.050773 -0.493450 -0.486040 -0.479723 0.001743 -0.373756 -0.486710 -0.432750 -0.428387 -0.366433 -0.744944 -0.737878 0.375421 0.188496 -0.335759 -0.402146 -0.363171 -0.227175 -0.248905 -0.250869 0.241409 0.209932 0.236386 0.211028 0.231484 0.235213 0.226588 0.184059 0.211979 0.225482 0.221629 0.203805 0.211601 0.213478 0.203708 0.187375 0.259575 0.222337 0.221956 0.218450 0.209474 0.260223 0.204064 0.231768 0.232213 0.369369 0.283075 0.260666 0.223420 0.219572 0.226269 0.00000 -1.20843948e+00 -5.08217266e-01 -7.72751636e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0715 -1.2918 -1.9641 3.8679 -147.2922 -142.7513 -152.1918 0.4230 0.7566 3.1640 0.1196 4.6605 -4.7801 0.4230 0.7566 3.1640 -13.8562 24.6436 2.0260 -8.8712 -5.3971 -4.7327 1.4568 12.9471 2.6572 4.7202 -8287.8827 -2818.5008 -1345.1062 -172.4400 -36.0269 -132.0302 19.8211 -37.0332 -1.2052 -1919.3448 -1637.7264 -739.3714 -0.5030 15.8731 -48.5178 0 -1097.7973125 3.183E-9 5.975E-6 0.0889017,3.46496,-3.5538617,0.3145153,0.5625052,2.3523849 C01 [X(C21H31N1O3)] -1.2084395 -0.5082173 -0.7727516 @ -0.000008833 -0.000006829 0.000001519 0.000010239 0.000014997 0.000003998 -0.000005820 -0.000002391 0.000002852 -0.000005942 0.000019676 -0.000008921 0.000014498 -0.000000979 -0.000007751 -0.000003731 0.000008381 0.000017514 -0.000006775 0.000000095 0.000001843 -0.000005037 -0.000002620 0.000008288 -0.000002787 0.000004828 0.000000525 0.000021754 -0.000009895 0.000001196 0.000005106 -0.000005043 -0.000006627 -0.000000397 0.000000280 -0.000010400 0.000009400 0.000004806 -0.000005388 0.000008478 -0.000003951 0.000004908 0.000020746 -0.000022371 0.000004081 -0.000006817 -0.000002957 -0.000002017 -0.000005396 0.000001319 0.000001249 -0.000008873 0.000004221 -0.000000084 -0.000004948 -0.000001353 0.000000521 -0.000025780 -0.000012960 0.000008270 0.000001217 -0.000004939 0.000001614 -0.000002488 0.000005785 -0.000005964 -0.000001251 0.000008343 -0.000002635 -0.000000178 -0.000003559 0.000000682 -0.000001558 0.000002546 0.000004900 0.000002414 -0.000000041 0.000000372 -0.000000613 0.000000264 -0.000005480 0.000002772 -0.000000498 -0.000002858 -0.000003406 0.000003687 -0.000000623 -0.000000139 -0.000002986 0.000004356 0.000000349 -0.000000727 0.000005402 0.000000057 0.000000657 0.000003199 0.000000161 -0.000003683 -0.000003724 0.000001430 0.000000593 -0.000002787 0.000004004 -0.000000294 -0.000003312 0.000002126 -0.000001097 -0.000003809 0.000002843 0.000005936 0.000010867 0.000004450 -0.000003179 0.000004909 -0.000007206 0.000000388 0.000004623 0.000003348 -0.000001435 0.000004496 -0.000001641 0.000000338 -0.000000627 -0.000001327 0.000002702 -0.000003599 -0.000000694 -0.000001142 -0.000003639 -0.000001510 -0.000001344 -0.000004776 -0.000001517 0.000002533 -0.000005293 -0.000003113 -0.000000939 -0.000004729 0.000002378 0.000000445 -0.000001497 -0.000002326 -0.000001978 -0.000003585 0.000002539 -0.000000004 -0.000001248 0.000003663 0.000000268 -0.000001142 -0.000002221 0.000002252 -0.000001090 -0.000003056 0.000003673 0.000001432 0.000002286 -0.000000588 0.000001035 -0.000002653 0.000000082 0.000002677 0.000001391 -0.000000381 -0.000001623 0.000000381 0.000001071 -0.000002105 314.2295999999998 AuxInfo=1/0/N:16,17,25,23,24,13,14,12,21,22,8,9,7,11,15,20,18,6,19,5,10,4,3,1,2/E:(1,2)(4,5)(6,7)(9,10)(11,12)/CRV:3.3,4.3,5.3,9.3,10.3,17.3,19.3,23.1/rA:56OOO1NCCCCCCCCCCCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s5;s6;s6;s1s6;s4;s7s11;s8;s9s13;s4;s5;s5;s10;s2s3s10;s2s15;s18;s18;s21;s22;s23s24;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s20;s20;s1;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000058781 EM64L-G09RevD.01 28-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C21H31NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 314.2295999999998 0 1 AuxInfo=1/0/N:16,17,25,23,24,13,14,12,21,22,8,9,7,11,15,20,18,6,19,5,10,4,3,1,2/E:(1,2)(4,5)(6,7)(9,10)(11,12)/CRV:3.3,4.3,5.3,9.3,10.3,17.3,19.3,23.1/rA:56OOO1NCCCCCCCCCCCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s5;s6;s6;s1s6;s4;s7s11;s8;s9s13;s4;s5;s5;s10;s2s3s10;s2s15;s18;s18;s21;s22;s23s24;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s20;s20;s1;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23272.inp" -scrdir="/scratch/" chk=000058781-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 000058781 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000439 0.000065 0.061528 0.023154 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.437831e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2381.6221904944 312 724 312 94 94 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F C21H31NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.2295999999998 AuxInfo=1/0/N:16,17,25,23,24,13,14,12,21,22,8,9,7,11,15,20,18,6,19,5,10,4,3,1,2/E:(1,2)(4,5)(6,7)(9,10)(11,12)/CRV:3.3,4.3,5.3,9.3,10.3,17.3,19.3,23.1/rA:56OOO1NCCCCCCCCCCCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s5;s6;s6;s1s6;s4;s7s11;s8;s9s13;s4;s5;s5;s10;s2s3s10;s2s15;s18;s18;s21;s22;s23s24;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s20;s20;s1;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3369183 0.1466733 0.1249569 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= 22578 NPrTT= 113193 LenC2= 19828 LenP2D= 60638. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 8.86D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 303 303 303 303 303 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1097.25488179881 -1097.28915300927 -0.034271210458 -1097.63051255678 -0.341359547508 -1097.41722290105 0.213289655725 -1097.77614550028 -0.358922599224 -1097.79574943256 -0.019603932283 -1097.79709948453 -0.001350051967 -1097.79721328851 -0.000113803981 -1097.79721846038 -0.000005171875 -1097.79728227950 -0.000063819112 -1097.79728243835 -0.000000158859 -1097.79728329772 -0.000000859362 -1097.79728371981 -0.000000422094 -1097.79728374885 -0.000000029038 -1097.79728375086 -0.000000002009 -1097.79728375139 -0.000000000532 -1097.79728375150 -0.000000000107 -1097.79728375 17 1.092159002301e+03 -7.320468194101e+03 2.748889717554e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1207758784. IVT= 315586 IEndB= 315586 NGot= 4160749568 MDV= 2968322777 LenX= 2968322777 LenY= 2968224992 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= 48828 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 56. Will process 57 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160748692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1207459455. 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= 48828 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 2.05D-14 1.00D-09 XBig12= 3.19D+02 7.14D+00. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 2.05D-14 1.00D-09 XBig12= 1.33D+02 4.21D+00. 168 vectors produced by pass 2 Test12= 2.05D-14 1.00D-09 XBig12= 1.98D-01 4.26D-02. 168 vectors produced by pass 3 Test12= 2.05D-14 1.00D-09 XBig12= 5.86D-05 5.01D-04. 86 vectors produced by pass 4 Test12= 2.05D-14 1.00D-09 XBig12= 6.45D-09 6.17D-06. 3 vectors produced by pass 5 Test12= 2.05D-14 1.00D-09 XBig12= 4.81D-13 4.22D-08. 3 vectors produced by pass 6 Test12= 2.05D-14 1.00D-09 XBig12= 5.04D-16 1.64D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 764 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 231.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 243.473 -8.400 246.333 13.094 2.068 205.012 350.388 -9.278 423.202 51.620 4.756 405.298 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6346.400S 2017-05-28T09:11:01.000+02:00 -18.81800 -18.77364 -18.75255 -13.98287 -10.03583 -9.97436 -9.96362 -9.93406 -9.92808 -9.91828 -9.91068 -9.90070 -9.90036 -9.89955 -9.89656 -9.89652 -9.89590 -9.89401 -9.88866 -9.88122 -9.88046 -9.87872 -9.87772 -9.87330 -9.87301 -1.02277 -0.94917 -0.92157 -0.84659 -0.77240 -0.74901 -0.73067 -0.70256 -0.69200 -0.67322 -0.66626 -0.64709 -0.62486 -0.61495 -0.60937 -0.59601 -0.57896 -0.54198 -0.53303 -0.52116 -0.50764 -0.49740 -0.49212 -0.48257 -0.46671 -0.46007 -0.43819 -0.43009 -0.42658 -0.42178 -0.41743 -0.41377 -0.40963 -0.39407 -0.39190 -0.38687 -0.38155 -0.37290 -0.36553 -0.36378 -0.35538 -0.35295 -0.35058 -0.34881 -0.34040 -0.32825 -0.32275 -0.32104 -0.31155 -0.30665 -0.30326 -0.30227 -0.29955 -0.29782 -0.29186 -0.28378 -0.28265 -0.28044 -0.27849 -0.27463 -0.27199 -0.26678 -0.26562 -0.25801 -0.24332 -0.22019 -0.21776 -0.21273 -0.15854 -0.05820 -0.03173 -0.02700 0.03706 0.05436 0.06458 0.07854 0.08410 0.09480 0.09558 0.09969 0.10128 0.10519 0.11094 0.11388 0.11640 0.12080 0.12403 0.12471 0.12822 0.13210 0.13613 0.13949 0.14098 0.14384 0.14668 0.14852 0.15291 0.15985 0.16250 0.16380 0.16831 0.17312 0.17526 0.17664 0.17827 0.18442 0.19136 0.19911 0.20187 0.20456 0.21054 0.21264 0.21804 0.22031 0.22313 0.22768 0.22884 0.24114 0.24319 0.24956 0.25644 0.25882 0.26361 0.26688 0.27170 0.27558 0.27852 0.28032 0.28414 0.28725 0.29315 0.29676 0.30272 0.30477 0.30830 0.31596 0.31835 0.32321 0.32810 0.33246 0.33789 0.34933 0.35178 0.35625 0.35981 0.36585 0.36732 0.37256 0.37999 0.38074 0.38853 0.38873 0.39864 0.40343 0.40814 0.41595 0.41739 0.42296 0.43832 0.44210 0.44276 0.44606 0.44659 0.45378 0.45779 0.46347 0.46540 0.47358 0.47987 0.48639 0.49541 0.50006 0.50432 0.51867 0.52159 0.52973 0.53513 0.54576 0.54835 0.56070 0.58474 0.58791 0.60888 0.61022 0.61512 0.62754 0.63355 0.64380 0.65220 0.65317 0.67433 0.68455 0.70089 0.72978 0.74253 0.75069 0.78558 0.78902 0.81094 0.81682 0.84272 0.86063 0.86764 0.88836 0.89915 0.90388 0.91998 0.92194 0.93006 0.94073 0.94787 0.95047 0.96297 0.97783 0.98206 0.98888 0.99508 1.00034 1.01499 1.01915 1.02395 1.03908 1.04634 1.05786 1.06735 1.07752 1.09137 1.09166 1.10518 1.11657 1.12431 1.13296 1.14470 1.14717 1.15638 1.16853 1.17239 1.18030 1.19921 1.20356 1.21128 1.22113 1.23015 1.23581 1.24569 1.27558 1.28204 1.29953 1.30684 1.31749 1.34858 1.35243 1.39101 1.41350 1.46591 1.49146 1.54743 1.55476 1.58139 1.71637 1.78466 1.83267 22.32383 22.45849 22.46319 22.53168 22.54364 22.56760 22.58217 22.58401 22.61352 22.63095 22.63575 22.64241 22.65817 22.66788 22.67383 22.69144 22.69539 22.70364 22.70973 22.72011 22.79384 31.56811 41.51989 41.55478 41.59430 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 O O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.483478 -0.244682 -0.271052 -0.141094 0.385342 -0.050471 -0.493160 -0.486215 -0.479789 0.001638 -0.373384 -0.486903 -0.432807 -0.428335 -0.366276 -0.744852 -0.737843 0.375406 0.188686 -0.335720 -0.402190 -0.363034 -0.227205 -0.248920 -0.250855 0.241361 0.209903 0.236315 0.211065 0.231511 0.235216 0.226591 0.184018 0.211926 0.225484 0.221634 0.203810 0.211613 0.213471 0.203691 0.187354 0.259499 0.222338 0.221935 0.218422 0.209493 0.260222 0.204059 0.231727 0.232211 0.369384 0.283049 0.260618 0.223437 0.219573 0.226263 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O N C C C C C C C C C C C C C C C C C C C C C -0.114094 -0.244682 -0.271052 -0.141094 0.385342 0.190890 -0.046942 -0.043639 -0.017981 0.001638 0.022560 -0.039785 -0.017384 -0.011174 0.080577 -0.082157 -0.064070 0.375406 0.188686 0.128218 -0.119141 -0.102415 -0.003768 -0.029347 -0.024593 0.00000 -1.25099595e+00 -4.56085354e-01 -7.36704293e-01 2.43472613e+02 -8.39992351e+00 2.46332632e+02 1.30942734e+01 2.06775157e+00 2.05012355e+02 -62.6872 -10.9394 -8.3213 0.0003 0.0005 0.0007 2.0113 6.7087 22.9620 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -62.5821 5.6389 22.5698 25.8316 44.8666 51.6687 62.1457 74.9678 82.4991 84.0723 93.9430 114.9367 138.7571 160.3307 185.7722 191.2184 214.0003 229.9824 239.3890 244.4679 276.6850 279.5626 291.5724 317.8141 329.0248 338.3140 358.0024 366.3450 402.0811 412.3164 431.4638 450.7049 467.0236 503.3609 522.4597 551.0917 560.7081 600.6003 614.5107 616.0304 620.9052 683.1160 693.1384 703.1631 717.6383 750.1592 765.2035 771.2582 800.1027 810.3645 816.5965 842.4041 861.0155 877.3160 890.5097 895.1741 909.1350 911.8766 920.0339 929.4957 934.2526 942.1436 953.3914 963.1672 976.8692 983.4600 985.1234 985.8922 991.0958 1002.5014 1012.3242 1018.7176 1029.1584 1053.2232 1053.6750 1056.6377 1076.2961 1096.5744 1107.2659 1121.3508 1137.7360 1164.9071 1167.9691 1171.6462 1176.6629 1180.4432 1188.8360 1191.1983 1198.8729 1202.4576 1214.8081 1223.8318 1227.8279 1234.2075 1241.3760 1255.9610 1267.5999 1271.2194 1280.0512 1296.0795 1300.3000 1301.5979 1306.7163 1313.2004 1315.2728 1340.2717 1344.5451 1348.0369 1366.6822 1369.4873 1373.3362 1380.1458 1392.4465 1431.9584 1446.2979 1451.6728 1456.9041 1460.6384 1464.4036 1472.2217 1473.2794 1475.3513 1476.2979 1477.3645 1482.7475 1487.5753 1490.7486 1504.5471 1589.1783 1591.3929 1608.4626 2805.3840 2851.8182 2972.8273 2978.2891 2988.4629 2991.9266 2995.2943 3000.0799 3004.8778 3005.5408 3015.7218 3017.0447 3028.8343 3038.4284 3057.3793 3061.4868 3064.0287 3066.9148 3068.7969 3069.5743 3072.0848 3082.8283 3084.4084 3092.3089 3113.8296 3119.5646 3131.7753 3150.6734 3163.8473 3173.9327 3433.7893 1.6213 3.9634 4.2032 3.8581 3.7465 4.6495 3.9249 2.6166 3.0971 4.1311 2.9835 2.5287 3.3791 2.8367 1.3894 2.5446 3.1255 1.1179 3.3455 4.4256 2.7461 3.7285 4.9646 2.7389 2.1529 2.4292 4.9204 5.1900 2.5604 2.3462 1.6298 2.4740 2.0750 3.5482 2.8307 3.3076 3.2265 7.1223 3.2501 6.2895 2.8509 4.6092 3.5480 2.6103 2.1580 1.6002 1.9439 2.0806 2.5825 2.8372 1.7231 1.7211 1.2552 3.6376 1.7826 2.5542 2.9511 1.7158 1.7602 2.2021 1.5136 1.8429 2.1258 1.4323 1.8752 1.5176 1.3876 2.2301 3.8549 1.4043 2.5652 2.0052 2.1570 2.3634 2.6753 2.1033 1.9048 2.0809 3.4770 1.9494 1.5623 1.5906 1.8317 1.3840 2.0572 1.5992 1.9080 1.5428 2.6162 1.4529 1.6216 1.6651 1.2282 1.6106 1.6994 1.2838 1.2915 1.3585 1.2313 1.2591 1.2901 1.3503 1.4000 1.7264 1.3578 1.4332 1.4743 1.5246 1.2846 1.3461 1.2486 7.6585 1.2132 2.2217 1.1107 1.0795 1.0886 1.0554 1.0797 1.0869 1.0775 1.0853 1.9224 1.1155 1.0684 1.0657 1.0998 1.0866 6.2490 8.2604 6.1140 1.0706 1.0726 1.0349 1.0364 1.0588 1.0875 1.0602 1.0823 1.0588 1.0615 1.0647 1.0645 1.0605 1.1010 1.1031 1.1013 1.0995 1.0943 1.1044 1.0915 1.0985 1.1047 1.1048 1.1000 1.1045 1.0848 1.0896 1.0950 1.0953 1.0959 1.0647 0.0037 0.0001 0.0013 0.0015 0.0044 0.0073 0.0089 0.0087 0.0124 0.0172 0.0155 0.0197 0.0383 0.0430 0.0283 0.0548 0.0843 0.0348 0.1130 0.1558 0.1239 0.1717 0.2487 0.1630 0.1373 0.1638 0.3716 0.4104 0.2439 0.2350 0.1788 0.2961 0.2667 0.5297 0.4552 0.5919 0.5977 1.5137 0.7231 1.4063 0.6476 1.2673 1.0043 0.7604 0.6548 0.5305 0.6706 0.7292 0.9740 1.0978 0.6770 0.7196 0.5482 1.6496 0.8329 1.2059 1.4371 0.8406 0.8779 1.1209 0.7784 0.9638 1.1384 0.7828 1.0543 0.8648 0.7934 1.2771 2.2310 0.8315 1.5489 1.2261 1.3461 1.5447 1.7500 1.3836 1.3001 1.4743 2.5117 1.4442 1.1915 1.2717 1.4722 1.1194 1.6781 1.3129 1.5888 1.2898 2.2155 1.2378 1.4099 1.4694 1.0909 1.4455 1.5430 1.1932 1.2227 1.2934 1.1887 1.2461 1.2852 1.3478 1.4085 1.7541 1.3839 1.5168 1.5704 1.6324 1.4137 1.4874 1.3875 8.5949 1.3860 2.6841 1.3689 1.3403 1.3614 1.3267 1.3642 1.3880 1.3780 1.3918 2.4686 1.4345 1.3840 1.3895 1.4401 1.4492 9.2984 12.3255 9.3196 4.9643 5.1395 5.3885 5.4162 5.5714 5.7357 5.6045 5.7392 5.6328 5.6493 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