Gaussian 09 GINC-KIMIK2076 CBGUSER 000178060 EM64L-G09RevD.01 14-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 334.2209999999998 0 1 AuxInfo=1/0/N:26,24,25,13,15,22,23,11,10,12,16,20,19,21,9,8,17,14,18,7,5,6,4,2,1,3/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,14.3,17.3,18.3,19.3,24.1,25.1,26.1/rA:51O1O1O1ONNNCCCCCCC3CCC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s5;s8;s9;s5;s11s12;s1s5s8;s10;s6s15;s2s9;s3s6s7;s4s17;s7;s20;s21;s21;s22;s23;s24s25;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s19;s19;s7;s20;s20;s4;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22039.inp" -scrdir="/scratch/" chk=000178060.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000178060 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 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 15 15 15 16 16 17 19 19 20 20 20 21 21 22 22 23 23 24 24 25 25 26 14 17 18 19 46 9 12 14 8 16 18 18 20 43 10 14 27 11 17 28 15 29 30 13 31 32 13 33 34 35 36 16 37 38 39 40 19 41 42 21 44 45 22 23 24 47 25 48 26 49 26 50 51 1.2322 1.2301 1.2343 1.4119 0.9723 1.4571 1.4608 1.3861 1.4578 1.4624 1.3961 1.3907 1.4447 1.0137 1.5238 1.4991 1.0923 1.5244 1.4991 1.0945 1.5263 1.0969 1.0942 1.5268 1.0941 1.0969 1.5213 1.0955 1.0934 1.0935 1.0964 1.5213 1.0963 1.0936 1.0955 1.0938 1.5138 1.0936 1.0934 1.5013 1.096 1.0966 1.395 1.395 1.3948 1.0864 1.395 1.0868 1.3947 1.0861 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 9 9 12 8 8 16 18 18 20 6 6 6 10 10 14 5 5 5 11 11 17 8 8 8 15 15 29 9 9 9 13 13 31 5 5 5 13 13 33 11 11 11 12 12 35 1 1 5 10 10 10 16 16 37 6 6 6 15 15 39 2 2 9 3 3 6 4 4 4 17 17 41 7 7 7 21 21 44 20 20 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 46 12 14 14 16 18 18 20 43 43 10 14 27 14 27 27 11 17 28 17 28 28 15 29 30 29 30 30 13 31 32 31 32 32 13 33 34 33 34 34 12 35 36 35 36 36 5 8 8 16 37 38 37 38 38 15 39 40 39 40 40 9 19 19 6 7 7 17 41 42 41 42 42 21 44 45 44 45 45 22 23 23 24 47 47 25 48 48 26 49 49 26 50 50 25 51 51 107.2055 111.1409 122.4987 125.9422 111.0137 122.1263 126.4954 122.178 120.2214 117.5948 104.7372 107.1787 108.2658 111.8391 112.2027 112.1484 104.7201 107.1435 109.838 111.794 113.19 109.8597 103.4532 109.7879 113.8356 109.254 112.1428 108.2529 103.4402 113.801 109.7436 112.1865 109.2456 108.3049 104.8665 108.0934 110.9838 110.5541 112.8135 109.3693 103.2834 112.8748 109.9696 112.5697 110.1519 107.9514 124.1302 120.3474 115.5204 103.3776 109.9573 112.8815 110.1562 112.5376 107.8961 105.0 107.9564 110.6478 111.3308 112.5194 109.2388 121.2932 122.4186 116.2882 122.7964 122.6597 114.5438 110.6797 108.7806 108.967 109.0065 109.0595 110.3433 111.9773 107.3797 109.748 110.4411 110.4233 106.6902 119.9991 120.0055 119.9954 120.0042 120.8753 119.1198 119.9921 120.7035 119.3043 120.0016 120.0062 119.9922 120.0023 120.0039 119.9937 120.0044 120.0017 119.994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 46 46 46 12 12 12 14 14 14 9 9 9 14 14 14 9 9 12 12 16 16 16 18 18 18 8 8 8 18 18 18 8 8 16 16 20 20 43 43 18 18 18 43 43 43 6 6 6 14 14 14 27 27 27 6 6 10 10 27 27 5 5 5 17 17 17 28 28 28 5 5 11 11 28 28 8 8 8 29 29 29 30 30 30 9 9 9 31 31 31 32 32 32 5 5 5 33 33 33 34 34 34 10 10 10 37 37 37 38 38 38 2 2 2 9 9 9 7 7 44 44 45 45 20 20 23 23 20 20 22 22 21 21 47 47 21 21 48 48 22 22 49 49 23 23 50 50 4 4 4 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 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 19 19 19 9 9 9 9 9 9 12 12 12 12 12 12 14 14 14 14 8 8 8 8 8 8 16 16 16 16 16 16 18 18 18 18 18 18 18 18 20 20 20 20 20 20 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 17 41 42 11 17 28 11 17 28 13 33 34 13 33 34 1 8 1 8 10 14 27 10 14 27 15 39 40 15 39 40 3 7 3 7 3 6 3 6 21 44 45 21 44 45 15 29 30 15 29 30 15 29 30 1 5 1 5 1 5 13 31 32 13 31 32 13 31 32 2 19 2 19 2 19 16 37 38 16 37 38 16 37 38 12 35 36 12 35 36 12 35 36 11 35 36 11 35 36 11 35 36 6 39 40 6 39 40 6 39 40 4 41 42 4 41 42 22 23 22 23 22 23 24 47 24 47 25 48 25 48 26 49 26 49 26 50 26 50 25 51 25 51 24 51 24 51 179.9329 60.1948 -60.1462 -11.2468 107.619 -133.091 161.7353 -79.3989 39.891 -11.2041 106.7574 -133.3086 176.1084 -65.9302 54.0038 8.0863 -172.4179 179.9948 -0.5095 -12.1702 106.7725 -132.0571 161.3163 -79.7411 41.4293 -10.1558 108.7062 -131.8034 176.7076 -64.4304 55.0599 7.5689 -172.5502 179.9997 -0.1194 -0.0001 -179.8812 179.1046 -0.7765 89.9977 -148.6069 -33.0058 -89.1293 32.266 147.8671 29.3651 -87.148 151.3281 -86.3838 157.1031 35.5791 146.5847 30.0716 -91.4524 -29.8897 150.594 84.3619 -95.1544 -148.5772 31.9064 28.9325 150.921 -87.5444 -86.7433 35.2453 156.7798 148.5539 -89.4575 32.077 -29.9231 150.1015 84.2644 -95.711 -149.1991 30.8255 -35.3213 82.2711 -157.1916 81.5681 -160.8395 -40.3022 -158.4105 -40.8181 79.7192 -35.5103 -157.3553 82.0327 -158.5732 79.5818 -41.0303 81.3179 -40.5271 -161.1392 28.8802 150.9301 -88.5347 -87.3962 34.6537 155.1889 149.7848 -88.1654 32.3698 28.1549 -88.4142 148.5719 -89.2982 154.1328 31.1188 150.2556 33.6866 -89.3274 0.5876 120.1899 -119.278 -179.4373 -59.835 60.6971 -89.9712 89.9979 150.4138 -29.6171 32.6493 -147.3816 179.9923 -0.3141 0.0232 179.7168 -179.9851 -0.1001 -0.016 179.869 -0.0175 179.929 -179.7165 0.2301 0.003 179.9737 -179.8836 0.0871 0.0046 -179.9951 -179.942 0.0583 0.0027 -179.9976 -179.968 0.0317 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 306 306 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 51 51 51 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= 21321 NPrTT= 108501 LenC2= 17720 LenP2D= 53848. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 9.74D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 Using GEDIIS/GDIIS optimizer. local minimum Step number 46 out of a maximum of 306 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00103 0.00160 0.00171 0.00268 0.00278 0.00403 0.00555 0.00672 0.00780 0.00905 0.01063 0.01208 0.01244 0.01598 0.01738 0.01788 0.02123 0.02147 0.02151 0.02158 0.02159 0.02160 0.02166 0.02174 0.02193 0.02685 0.02813 0.03045 0.03106 0.03186 0.03802 0.04760 0.04780 0.04868 0.04986 0.05145 0.05258 0.05297 0.05361 0.05584 0.05778 0.05898 0.06023 0.06253 0.06426 0.06520 0.06559 0.06612 0.06726 0.06890 0.06960 0.06968 0.07033 0.07157 0.07454 0.07663 0.08273 0.08402 0.09406 0.09455 0.10159 0.10718 0.10827 0.11485 0.12908 0.13779 0.14003 0.14191 0.15887 0.15959 0.15981 0.16000 0.16003 0.16030 0.18047 0.19563 0.20032 0.21513 0.21834 0.21959 0.22000 0.22009 0.22503 0.23096 0.23391 0.23808 0.24421 0.25154 0.25621 0.25877 0.26239 0.26569 0.27804 0.28118 0.28225 0.28599 0.29163 0.29902 0.30869 0.32069 0.32293 0.32799 0.33335 0.33936 0.34029 0.34053 0.34092 0.34122 0.34156 0.34216 0.34254 0.34277 0.34341 0.34350 0.34377 0.34406 0.34429 0.34452 0.34562 0.34577 0.34907 0.35122 0.35165 0.35207 0.35265 0.35272 0.35277 0.35570 0.37276 0.38408 0.39320 0.42243 0.42541 0.44842 0.45159 0.45647 0.46068 0.46505 0.46571 0.47132 0.48447 0.50484 0.52692 0.55468 0.80580 0.89041 0.89704 RFO step: Lambda=-1.66119555D-08. 1 2 0.00145297 0.00000073 0.00000041 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 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 2.42123 2.38638 2.41864 2.73367 1.88821 2.80097 2.82005 2.59382 2.80365 2.80034 2.62334 2.63640 2.77520 1.92696 2.93326 2.92314 2.08176 2.94529 2.90101 2.08868 2.93160 2.08954 2.08228 2.92857 2.08500 2.08772 2.92272 2.08836 2.08621 2.08401 2.08551 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0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00002 0.00000 -0.00001 2.42123 2.38639 2.41865 2.73371 1.88824 2.80097 2.82009 2.59380 2.80366 2.80033 2.62332 2.63640 2.77516 1.92697 2.93322 2.92316 2.08175 2.94529 2.90096 2.08870 2.93162 2.08953 2.08229 2.92858 2.08501 2.08771 2.92270 2.08835 2.08619 2.08402 2.08551 2.92901 2.08096 2.08444 2.09954 2.09341 2.87965 2.10104 2.09675 2.88455 2.09522 2.09135 2.68097 2.67709 2.66826 2.07191 2.67230 2.07415 2.67493 2.07120 2.67097 2.07101 2.07070 1.86162 1.96873 2.06445 2.24830 1.97631 2.09886 2.20769 2.11798 2.10221 2.06296 1.79002 1.93217 1.90203 1.94554 1.96353 1.92617 1.80395 1.94387 1.91264 1.95637 1.95948 1.88725 1.81511 1.90318 1.95704 1.93437 1.95870 1.89448 1.80905 1.96731 1.89729 1.96845 1.93230 1.88822 1.80169 1.90327 1.93448 1.97820 1.94172 1.90266 1.81401 1.96245 1.91520 1.95321 1.92027 1.89760 2.10614 2.11161 2.06542 1.81530 1.90281 1.96667 1.91358 1.95391 1.90915 1.81198 1.92914 1.94400 1.94417 1.93903 1.89531 2.14450 2.08853 2.05008 2.12860 2.13296 2.02162 1.95550 1.94233 1.90739 1.85907 1.91726 1.88045 1.97546 1.92924 1.83830 1.91210 1.93632 1.86857 2.10818 2.10017 2.07459 2.10393 2.08091 2.09834 2.10697 2.08609 2.09013 2.09851 2.09165 2.09302 2.09544 2.09261 2.09512 2.08691 2.09808 2.09819 0.17295 -1.90640 2.30211 -0.18208 1.92164 -2.27409 2.90241 -1.27705 0.81041 -0.21187 1.89618 -2.29235 2.99426 -1.18086 0.91379 0.07494 -3.07095 -3.13422 0.00307 -0.28111 1.79619 -2.36545 2.83495 -1.37094 0.75061 -0.09906 1.98753 -2.18702 3.06997 -1.12663 0.98201 0.02854 -3.10930 3.14095 0.00311 0.00656 -3.13879 3.13839 -0.00696 2.19075 -1.94013 0.07243 -0.94129 1.21102 -3.05961 0.54399 -1.52039 2.66422 -1.52391 2.69490 0.59632 2.58485 0.52047 -1.57811 -1.15188 1.99402 0.82879 -2.30849 3.02403 -0.11326 0.50065 2.63444 -1.55548 -1.59454 0.53925 2.63252 2.56025 -1.58914 0.50412 -0.79677 2.35794 1.21480 -1.91367 -2.89923 0.25548 -0.61593 1.42438 -2.73573 1.42686 -2.81602 -0.69294 -2.73505 -0.69475 1.42833 -0.63779 -2.75361 1.41528 -2.77082 1.39654 -0.71775 1.39383 -0.72199 -2.83628 0.51981 2.64181 -1.52974 -1.53645 0.58555 2.69718 2.59527 -1.56591 0.54572 0.43957 -1.63675 2.53090 -1.59322 2.61365 0.49812 2.56785 0.49153 -1.62400 -0.11397 2.01376 -2.23748 3.01494 -1.14051 0.89143 -0.78995 2.37590 -2.95168 0.21417 1.27219 -1.84514 -3.11380 0.02755 0.00388 -3.13796 3.11108 -0.03077 -0.00671 3.13462 0.00033 3.13923 -3.14101 -0.00212 0.00533 3.14129 -3.13600 -0.00004 -0.00179 -3.14076 -3.14068 0.00354 -0.00101 3.13795 -3.13697 0.00200 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000005 0.006086 0.001453 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.499293e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 15 15 15 16 16 17 19 19 20 20 20 21 21 22 22 23 23 24 24 25 25 26 14 17 18 19 46 9 12 14 8 16 18 18 20 43 10 14 27 11 17 28 15 29 30 13 31 32 13 33 34 35 36 16 37 38 39 40 19 41 42 21 44 45 22 23 24 47 25 48 26 49 26 50 51 1.2813 1.2628 1.2799 1.4466 0.9992 1.4822 1.4923 1.3726 1.4836 1.4819 1.3882 1.3951 1.4686 1.0197 1.5522 1.5469 1.1016 1.5586 1.5351 1.1053 1.5513 1.1057 1.1019 1.5497 1.1033 1.1048 1.5466 1.1051 1.104 1.1028 1.1036 1.55 1.1012 1.103 1.111 1.1078 1.5239 1.1118 1.1095 1.5264 1.1087 1.1067 1.4187 1.4167 1.412 1.0964 1.4141 1.0976 1.4155 1.096 1.4134 1.0959 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 9 9 12 8 8 16 18 18 20 6 6 6 10 10 14 5 5 5 11 11 17 8 8 8 15 15 29 9 9 9 13 13 31 5 5 5 13 13 33 11 11 11 12 12 35 1 1 5 10 10 10 16 16 37 6 6 6 15 15 39 2 2 9 3 3 6 4 4 4 17 17 41 7 7 7 21 21 44 20 20 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 46 12 14 14 16 18 18 20 43 43 10 14 27 14 27 27 11 17 28 17 28 28 15 29 30 29 30 30 13 31 32 31 32 32 13 33 34 33 34 34 12 35 36 35 36 36 5 8 8 16 37 38 37 38 38 15 39 40 39 40 40 9 19 19 6 7 7 17 41 42 41 42 42 21 44 45 44 45 45 22 23 23 24 47 47 25 48 48 26 49 49 26 50 50 25 51 51 106.6631 112.8005 118.2886 128.8125 113.2341 120.2576 126.49 121.351 120.4477 118.1991 102.5583 110.7036 108.9835 111.4694 112.4985 110.3653 103.3562 111.3793 109.5863 112.0883 112.2717 108.1324 103.9962 109.0424 112.1285 110.8341 112.2273 108.5464 103.6513 112.718 108.7032 112.7863 110.7125 108.1885 103.2317 109.0489 110.8394 113.3386 111.2517 109.0152 103.9337 112.4412 109.734 111.9084 110.0235 108.7257 120.6769 120.9811 118.3416 104.0059 109.0239 112.6843 109.639 111.95 109.3876 103.8169 110.5332 111.3839 111.39 111.0993 108.5939 122.8695 119.6635 117.4628 121.9582 122.2092 115.8323 112.042 111.2906 109.2882 106.5146 109.8497 107.7385 113.1907 110.5343 105.3234 109.5562 110.9397 107.0647 120.7934 120.3278 118.8644 120.5465 119.2278 120.2257 120.7212 119.5238 119.755 120.2366 119.8423 119.9209 120.0593 119.898 120.0419 119.571 120.2101 120.2188 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 46 46 46 12 12 12 14 14 14 9 9 9 14 14 14 9 9 12 12 16 16 16 18 18 18 8 8 8 18 18 18 8 8 16 16 20 20 43 43 18 18 18 43 43 43 6 6 6 14 14 14 27 27 27 6 6 10 10 27 27 5 5 5 17 17 17 28 28 28 5 5 11 11 28 28 8 8 8 29 29 29 30 30 30 9 9 9 31 31 31 32 32 32 5 5 5 33 33 33 34 34 34 10 10 10 37 37 37 38 38 38 2 2 2 9 9 9 7 7 44 44 45 45 20 20 23 23 20 20 22 22 21 21 47 47 21 21 48 48 22 22 49 49 23 23 50 4 4 4 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 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 19 19 19 9 9 9 9 9 9 12 12 12 12 12 12 14 14 14 14 8 8 8 8 8 8 16 16 16 16 16 16 18 18 18 18 18 18 18 18 20 20 20 20 20 20 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 17 41 42 11 17 28 11 17 28 13 33 34 13 33 34 1 8 1 8 10 14 27 10 14 27 15 39 40 15 39 40 3 7 3 7 3 6 3 6 21 44 45 21 44 45 15 29 30 15 29 30 15 29 30 1 5 1 5 1 5 13 31 32 13 31 32 13 31 32 2 19 2 19 2 19 16 37 38 16 37 38 16 37 38 12 35 36 12 35 36 12 35 36 11 35 36 11 35 36 11 35 36 6 39 40 6 39 40 6 39 40 4 41 42 4 41 42 22 23 22 23 22 23 24 47 24 47 25 48 25 48 26 49 26 49 26 50 26 50 25 51 25 51 24 51 24 9.9166 -109.2215 131.9091 -10.4505 110.08 -130.3141 166.2614 -73.2082 46.3977 -12.1225 108.6568 -131.3263 171.594 -67.6267 52.3902 4.3031 -175.9362 -179.5879 0.1728 -16.1043 102.9116 -135.525 162.4366 -78.5474 43.016 -5.6862 113.8633 -125.3178 175.8814 -64.569 56.2498 1.6239 -178.1644 179.9562 0.1679 0.3752 -179.8371 179.8246 -0.3877 125.4554 -111.2236 4.0884 -54.006 69.315 -175.373 31.1758 -87.1052 152.6567 -87.3018 154.4171 34.179 148.1114 29.8304 -90.4078 -65.9912 114.2488 47.488 -132.272 173.2627 -6.4973 28.6971 150.957 -89.1087 -91.3495 30.9104 150.8447 146.7028 -91.0373 28.897 -45.6915 135.0547 69.5601 -109.6937 -166.1564 14.5898 -35.304 81.5943 -156.758 81.737 -161.3647 -39.717 -156.719 -39.8207 81.8271 -36.5443 -157.7694 81.0881 -158.7588 80.0161 -41.1265 79.8551 -41.37 -162.5125 29.7744 151.3552 -87.6571 -88.0397 33.5411 154.5287 148.6927 -89.7264 31.2612 25.2003 -93.7633 145.0256 -91.2686 149.7677 28.5567 147.1423 28.1787 -93.0323 -6.5407 115.3722 -128.2116 172.7381 -65.3491 51.0672 -45.2191 136.1759 -169.0776 12.3175 72.9294 -105.6755 -178.4018 1.5829 0.2233 -179.7921 178.246 -1.7681 -0.3856 179.6003 0.0192 179.8643 -179.9654 -0.1202 0.3055 179.9835 -179.6804 -0.0024 -0.1036 -179.9533 -179.9486 0.2017 -0.0573 179.7925 -179.7348 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.2209999999998 AuxInfo=1/0/N:26,24,25,13,15,22,23,11,10,12,16,20,19,21,9,8,17,14,18,7,5,6,4,2,1,3/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,14.3,17.3,18.3,19.3,24.1,25.1,26.1/rA:51O1O1O1ONNNCCCCCCC3CCC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s5;s8;s9;s5;s11s12;s1s5s8;s10;s6s15;s2s9;s3s6s7;s4s17;s7;s20;s21;s21;s22;s23;s24s25;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s19;s19;s7;s20;s20;s4;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2985303 0.1061624 0.0944494 -14.00368 -14.00364 -10.00168 -9.98197 -9.97933 -9.95165 -9.94220 -9.93192 -9.93088 -9.92658 -9.92184 -9.91442 -9.90423 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-0.20574 -0.11539 1.74947 -0.21040 -0.10793 -0.62754 0.23017 0.45210 1.03045 1.23205 2.61445 -1.22795 -0.18676 -0.14319 -0.43158 0.25202 -0.16903 1.16772 1.17531 1.50954 0.20957 0.32936 0.00298 0.01867 0.07637 -0.04664 -0.09344 0.02861 0.01492 0.01161 -0.00951 0.04788 -0.10806 0.00001 -0.00439 0.00222 -0.05188 -0.05570 -0.01377 0.00299 -0.00349 0.05037 -0.01376 -0.01156 -0.03075 0.01247 -0.00143 -0.00693 0.00019 0.00075 0.00663 -0.00585 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 -0.0230 -0.0455 1.1997 1.2008 -155.0382 -120.0464 -152.0002 16.3132 -23.0056 -1.8675 -12.6766 22.3152 -9.6386 16.3132 -23.0056 -1.8675 104.3922 -60.2722 -1.2745 -49.9210 -30.0464 31.0671 -0.9686 -11.7243 -42.2683 -17.2808 -11634.0777 -2800.6933 -1556.3347 274.1439 -563.5646 168.3732 115.8089 -0.1541 40.3729 -1926.6788 -2057.6888 -689.9506 120.4997 124.1816 49.5095 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.2209999999998 AuxInfo=1/0/N:26,24,25,13,15,22,23,11,10,12,16,20,19,21,9,8,17,14,18,7,5,6,4,2,1,3/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,14.3,17.3,18.3,19.3,24.1,25.1,26.1/rA:51O1O1O1ONNNCCCCCCC3CCC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s5;s8;s9;s5;s11s12;s1s5s8;s10;s6s15;s2s9;s3s6s7;s4s17;s7;s20;s21;s21;s22;s23;s24s25;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s19;s19;s7;s20;s20;s4;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3123859 0.0942503 0.0878004 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= 293 293 293 293 293 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 21321 NPrTT= 108501 LenC2= 17463 LenP2D= 53033. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 1.00D-03 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 287 287 287 287 289 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1202.05836515262 -1201.89766235484 0.160702797779 -1202.46420823702 -0.566545882180 -1202.52321385773 -0.059005620703 -1202.60609412752 -0.082880269790 -1202.61392077906 -0.007826651540 -1202.61544515579 -0.001524376738 -1202.61555625306 -0.000111097262 -1202.61556900923 -0.000012756174 -1202.61563063841 -0.000061629185 -1202.61563380327 -0.000003164854 -1202.61563283753 0.000000965739 -1202.61563659559 -0.000003758064 -1202.61563668766 -0.000000092070 -1202.61563669148 -0.000000003819 -1202.61563669174 -0.000000000259 -1202.61563669176 -0.000000000019 -1202.61563669175 0.000000000012 -1202.61563669 18 1.198624683091e+03 -7.587611574426e+03 2.796917165531e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310672 IEndB= 310672 NGot= 402653184 MDV= 402455563 LenX= 402455563 LenY= 402359022 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -9.05518848e-03 -1.79031385e-02 4.72011987e-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 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011927032 -0.037943815 -0.038354127 -0.020476975 0.026083256 -0.011752999 -0.012142110 -0.026113119 0.047858953 -0.020740261 0.014676406 -0.017330228 0.014007582 0.000836148 0.000496312 0.006615307 0.009298858 0.003112740 -0.009387529 0.012744296 -0.005873872 0.011393720 0.001913425 0.014604133 0.014315535 -0.001205735 -0.008185530 -0.006361236 0.011810099 -0.001565395 -0.001587089 -0.006070206 0.012297687 0.006641401 0.010649845 0.005131209 -0.011004608 0.003746138 0.000058907 -0.032339313 0.005892550 0.037999363 -0.002764986 -0.002486446 -0.011143681 0.013024474 -0.000572341 0.001552655 0.000337599 -0.024882840 -0.010549190 0.000752482 0.023690506 -0.044784151 0.004692932 0.000839780 0.004297733 0.006033254 0.002449451 0.006418951 0.001221071 0.009603225 0.007021459 -0.005688593 -0.006710912 0.009114753 0.005296537 0.002101384 -0.006627794 -0.004387940 -0.008380124 0.004212213 0.007273205 -0.000761864 -0.009838806 0.003836763 -0.012202879 -0.004576666 -0.003831111 -0.000484217 0.007589697 0.004812098 -0.006100975 -0.000082894 -0.000904197 0.004904843 0.004115289 -0.005370315 -0.002069655 0.000705904 -0.003376810 -0.005123695 -0.001019087 0.003723303 -0.004074358 0.002668112 0.003939196 0.005184109 0.009179146 -0.002855374 0.006302117 -0.000089429 -0.000409260 0.000929308 0.005757000 -0.003966004 0.001731586 -0.002610664 -0.000339727 -0.003923054 -0.002316888 0.000068486 0.005520111 -0.002774185 0.006074861 0.011673889 -0.003400133 0.003810464 -0.003039812 -0.007600170 0.015376403 -0.002514757 0.005665980 0.003547371 -0.008645749 0.015146290 -0.000467559 0.001153883 -0.004172338 0.006057481 0.003922724 -0.000993041 -0.004470602 -0.000366168 0.004074536 -0.004212810 -0.012414509 -0.011017256 -0.004585178 0.004218218 0.003713693 0.002575686 0.006905062 -0.001836215 -0.002505688 -0.005503397 0.003052518 0.004651929 -0.000899278 -0.005127367 0.002169104 -0.006291317 -0.002223125 0.047858953 0.011278504 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1202.66142667755 -1202.66146906901 -0.000042391458 -1202.66146838648 0.000000682530 -1202.66146940015 -0.000001013676 -1202.66146954365 -0.000000143497 -1202.66146955981 -0.000000016164 -1202.66146956072 -0.000000000913 -1202.66146956082 -0.000000000097 -1202.66146956092 -0.000000000094 -1202.66146956 9 1.196863965946e+03 -7.497192285266e+03 2.752189989441e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310672 IEndB= 310672 NGot= 402653184 MDV= 402455563 LenX= 402455563 LenY= 402359022 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.776801 -18.751331 -18.730320 -18.722057 -14.036434 -14.027407 -14.021876 -10.018494 -10.000096 -9.993989 -9.956721 -9.950855 -9.950835 -9.944089 -9.935985 -9.932840 -9.919106 -9.918045 -9.909670 -9.908922 -9.908415 -9.908391 -9.908313 -9.908024 -9.905836 -9.903506 -0.976168 -0.954007 -0.943060 -0.919617 -0.866422 -0.862667 -0.840470 -0.777829 -0.736251 -0.725764 -0.704342 -0.695649 -0.685160 -0.676170 -0.652187 -0.628577 -0.604698 -0.580746 -0.551591 -0.548844 -0.546361 -0.538472 -0.532168 -0.518538 -0.497424 -0.481726 -0.473983 -0.469612 -0.462810 -0.432519 -0.429652 -0.426525 -0.416842 -0.414004 -0.408796 -0.403680 -0.399886 -0.396898 -0.388417 -0.381301 -0.378868 -0.374791 -0.373364 -0.365244 -0.364257 -0.358158 -0.347207 -0.340649 -0.337769 -0.334411 -0.326841 -0.321727 -0.319972 -0.316908 -0.314699 -0.307897 -0.305383 -0.303276 -0.300716 -0.295285 -0.282190 -0.230663 -0.229438 -0.228726 -0.217257 -0.212471 -0.211264 -0.205314 -0.203718 -0.190801 -0.080025 -0.042255 -0.040345 -0.031515 0.008887 0.050221 0.055502 0.071005 0.074808 0.081340 0.085878 0.088262 0.092954 0.096014 0.097326 0.106460 0.107632 0.112769 0.116349 0.121026 0.124348 0.128667 0.129312 0.132176 0.134975 0.135792 0.142153 0.147084 0.154330 0.158502 0.159888 0.161880 0.166520 0.168117 0.170405 0.180343 0.182480 0.186968 0.195600 0.199142 0.202892 0.206356 0.207641 0.214042 0.222628 0.228070 0.230734 0.238679 0.243293 0.244515 0.254856 0.256622 0.258215 0.265172 0.268936 0.274164 0.280644 0.282577 0.284009 0.291034 0.294628 0.298002 0.309453 0.321805 0.327262 0.332740 0.334621 0.337453 0.338931 0.342402 0.349750 0.354448 0.355813 0.363966 0.368225 0.370866 0.376034 0.379354 0.386362 0.391300 0.397069 0.401248 0.408015 0.409138 0.416151 0.418270 0.421622 0.423775 0.430454 0.431630 0.434736 0.443525 0.448911 0.451233 0.467588 0.470109 0.471891 0.477001 0.485885 0.493347 0.494430 0.510515 0.517712 0.521950 0.536214 0.545646 0.560345 0.565978 0.574195 0.603859 0.607088 0.611551 0.623021 0.630030 0.639772 0.657326 0.679169 0.681098 0.694586 0.698075 0.705817 0.731755 0.744405 0.746384 0.762126 0.787842 0.794517 0.814611 0.815130 0.842124 0.848394 0.849739 0.860316 0.874183 0.882774 0.891584 0.903496 0.910288 0.917830 0.928467 0.930154 0.943643 0.945577 0.957151 0.961230 0.968014 0.974598 0.982863 0.995061 1.001517 1.018602 1.027544 1.042115 1.049541 1.066879 1.078897 1.085931 1.099364 1.104482 1.113703 1.121782 1.125585 1.141753 1.156367 1.163638 1.174182 1.180082 1.193605 1.199802 1.213951 1.230141 1.251016 1.258351 1.288407 1.295224 1.301911 1.341852 1.380984 1.401173 1.431563 1.468359 1.477581 1.524432 1.574850 1.646355 1.693599 1.731668 1.786339 22.300814 22.379946 22.410455 22.470118 22.518305 22.524496 22.531079 22.554067 22.577689 22.597934 22.611749 22.616699 22.622504 22.633765 22.657038 22.659041 22.668285 22.681913 22.773403 31.494256 31.530842 31.535169 41.495657 41.530411 41.577797 41.596546 29.117083 29.118790 29.117511 29.117985 22.045002 22.045664 22.045932 15.959248 15.955316 15.956416 15.957091 15.957032 15.957449 15.958922 15.957550 15.958065 15.957183 15.955647 15.956016 15.955802 15.955143 15.957072 15.956346 15.957235 15.954784 15.957288 2.531011 2.241452 2.388255 2.635422 1.997025 2.152303 1.960587 1.513331 1.621570 1.550196 1.534594 1.592895 1.583662 1.607254 1.645866 1.633492 1.660090 1.665078 1.422305 1.438069 1.519559 1.502455 1.463057 1.517898 1.432776 1.366363 1.319385 1.193782 1.086389 1.344992 1.611558 1.164197 1.221817 1.336201 1.329327 1.477359 1.371491 1.402121 1.436050 1.266093 1.337616 1.215853 1.269215 1.370295 1.873805 1.434322 1.780143 1.650519 1.849548 1.462661 1.556033 1.488077 1.214745 1.273948 1.541979 1.407005 1.447156 1.264064 1.371653 1.410651 2.307388 1.443740 1.990925 1.296487 2.158618 2.165762 2.153490 2.033972 2.039968 2.097441 2.078577 1.408123 1.418459 2.106305 2.200285 1.298675 1.622807 1.306816 1.270631 1.279746 1.492266 1.567769 1.257411 1.321796 1.591680 1.350578 1.404190 1.233082 1.411963 1.298857 1.333736 1.451200 1.171412 1.421231 1.398160 1.324202 1.318554 1.526514 1.219021 1.491130 1.448254 1.541016 1.434358 1.323952 1.367438 1.395391 1.339001 1.232183 1.434171 1.392085 1.376058 1.533478 1.391559 1.131378 1.412192 1.689644 1.668862 1.640091 1.539989 1.556925 1.473696 1.579112 1.439780 1.696624 1.434271 1.583852 1.583359 1.659322 1.590553 1.438636 1.641764 1.598716 1.809808 1.793459 1.515225 1.739311 1.588388 1.660159 1.723535 1.972956 1.733640 1.889663 1.721971 2.146048 1.894271 2.142022 1.703571 1.925566 1.560725 2.379671 2.380512 1.752198 1.908721 1.892362 2.105159 1.858028 1.973795 2.160687 2.180912 2.351004 2.042356 2.195818 2.371310 2.040951 2.661658 2.343471 2.195324 2.715074 2.322319 2.336326 2.023810 2.673379 2.053996 2.261155 2.053205 2.079331 2.075785 2.131538 1.998943 2.073698 2.192552 2.160044 3.126845 2.503588 2.222259 1.967374 2.463386 2.425485 2.525190 2.354673 2.555561 2.578135 2.432055 2.504811 2.565762 2.405835 2.587649 2.565938 2.581160 2.547065 2.816759 2.815647 2.759338 2.854671 2.984431 2.890813 2.899734 2.855012 2.824269 2.913187 2.876570 2.980777 2.744747 2.909293 2.908035 3.003500 2.780967 2.794019 2.864881 2.946308 2.875683 2.883171 2.978677 2.970628 2.748101 2.646998 2.773268 2.811977 2.712479 2.780347 2.716544 2.782991 2.751698 2.724285 2.842400 2.725227 2.795816 2.793194 2.802166 2.902794 2.782651 2.741274 2.773332 2.944322 2.980817 2.929293 2.748596 3.082895 2.822070 2.948843 3.443274 3.008337 3.867062 4.042296 4.756161 5.103127 5.195074 5.266468 57.409130 57.408776 57.407036 57.406472 57.406730 57.411888 57.410811 57.406134 57.389151 57.405220 57.401207 57.400988 57.390904 57.395921 57.385598 57.372247 57.372281 57.395936 57.381374 80.072850 80.074791 80.072187 105.851695 105.843462 105.844823 105.840883 1.196863965946D+03 PT38480.400S 2017-09-14T09:01:09.000+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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13243 0.85924 0.96786 0.84648 1.15893 1.19745 1.05323 0.37586 0.36109 0.28372 1.13251 0.85913 0.97871 0.85403 1.05739 1.15383 1.16897 0.31006 0.27799 0.36992 1.13240 0.85931 0.96269 0.84626 1.28161 1.07822 1.06253 0.43713 0.35999 0.28276 1.13230 0.85949 0.94673 0.90053 1.23474 1.11016 1.11721 0.44104 0.34212 0.32924 1.15917 0.83099 0.82043 0.69236 1.08237 0.95655 1.05776 0.24526 0.10558 0.20872 1.15911 0.83109 0.81250 0.69502 0.93955 1.15954 1.00987 0.10971 0.34202 0.14198 1.15907 0.83122 0.81820 0.69494 0.94830 1.15103 1.04063 0.08210 0.42430 0.24402 1.17424 0.81397 0.73209 0.61739 0.78427 0.90814 0.95843 -0.02835 0.07703 0.15094 1.17424 0.81402 0.73516 0.58881 0.91554 0.82849 0.90865 0.13025 0.07066 0.04034 1.17423 0.81415 0.72506 0.63487 0.92731 0.89751 0.86512 0.21959 0.16720 0.06741 1.17424 0.81417 0.72507 0.63556 0.91838 0.90073 0.86881 0.19749 0.13014 0.12945 1.17427 0.81422 0.73628 0.61658 0.90245 0.91543 0.84439 0.13473 0.14565 0.09967 1.17422 0.81420 0.72413 0.63050 0.90943 0.84443 0.93788 0.14709 0.06125 0.24707 1.17444 0.81397 0.79176 0.19556 0.80710 0.90198 0.81831 0.07748 0.07368 0.08452 1.17423 0.81419 0.72501 0.62964 0.84208 0.94729 0.90103 0.06829 0.25485 0.13470 1.17428 0.81424 0.73511 0.61460 0.92847 0.90145 0.82824 0.14689 0.15498 0.11527 1.17459 0.81379 0.79774 0.30491 0.76754 0.88100 0.83229 0.09816 0.01177 0.07925 1.17439 0.81439 0.78925 0.09443 0.86436 0.82000 0.85055 0.09446 0.11543 0.08219 1.17426 0.81414 0.74486 0.62096 0.88368 0.94134 0.82813 0.14726 0.18933 0.09942 1.17421 0.81419 0.72806 0.70892 0.84316 0.90483 0.93577 0.11786 0.13977 0.23090 1.17437 0.81395 0.76148 0.32954 0.83465 0.91433 0.85730 0.03994 -0.19940 -0.04484 1.17436 0.81400 0.75565 0.53745 0.83955 0.92129 0.87155 0.20931 0.01659 0.24019 1.17435 0.81404 0.75300 0.52401 0.83933 0.93571 0.86075 0.18183 0.16724 0.16290 1.17438 0.81410 0.75649 0.50467 0.82857 0.94118 0.85508 0.14454 0.11008 0.10887 1.17438 0.81412 0.75612 0.50075 0.83857 0.92281 0.86448 0.20542 -0.03401 0.19110 1.17438 0.81414 0.75576 0.51351 0.83165 0.93895 0.85527 0.13914 0.11637 0.10268 0.52155 0.19292 0.51654 0.19176 0.51831 0.25317 0.51566 0.22224 0.51717 0.24491 0.51647 0.23849 0.51949 0.24278 0.52117 0.23140 0.51727 0.24446 0.51562 0.23131 0.51442 0.22235 0.51795 0.24876 0.52182 0.26043 0.52027 0.23780 0.51531 0.24240 0.51875 0.26973 0.50232 0.18247 0.51963 0.26373 0.51235 0.23667 0.49961 0.14969 0.51679 0.21212 0.52214 0.24762 0.52117 0.25099 0.52140 0.25207 0.52108 0.24895 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 O O O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.236278 -0.162549 -0.302903 -0.413561 -0.159186 -0.200395 -0.393815 -0.188130 -0.206177 -0.492444 -0.494037 -0.383660 -0.490205 0.261198 -0.491313 -0.413524 0.238971 0.300535 -0.443388 -0.597676 0.518682 -0.379953 -0.413177 -0.237969 -0.233742 -0.241854 0.285532 0.291707 0.228529 0.262104 0.237924 0.245041 0.237733 0.247431 0.238273 0.253075 0.263231 0.233284 0.217749 0.241924 0.242287 0.211527 0.315210 0.216645 0.250976 0.350702 0.271086 0.230237 0.227839 0.226531 0.229973 0.00000 -14.02741 -14.02188 -10.01849 -10.00010 -9.99399 -9.95672 -9.95086 -9.95084 -9.94409 -9.93598 -9.93284 -9.91911 -9.91804 -9.90967 -9.90892 -9.90841 -9.90839 -9.90831 -9.90802 -9.90584 -9.90351 -0.97617 -0.95401 -0.94306 -0.91962 -0.86642 -0.86267 -0.84047 -0.77783 -0.73625 -0.72576 -0.70434 -0.69565 -0.68516 -0.67617 -0.65219 -0.62858 -0.60470 -0.58075 -0.55159 -0.54884 -0.54636 -0.53847 -0.53217 -0.51854 -0.49742 -0.48173 -0.47398 -0.46961 -0.46281 -0.43252 -0.42965 -0.42653 -0.41684 -0.41400 -0.40880 -0.40368 -0.39989 -0.39690 -0.38842 -0.38130 -0.37887 -0.37479 -0.37336 -0.36524 -0.36426 -0.35816 -0.34721 -0.34065 -0.33777 -0.33441 -0.32684 -0.32173 -0.31997 -0.31691 -0.31470 -0.30790 -0.30538 -0.30328 -0.30072 -0.29529 -0.28219 -0.23066 -0.22944 -0.22873 -0.21726 -0.21247 -0.21126 -0.20531 -0.20372 -0.19080 -0.08003 -0.04226 -0.04035 -0.03152 0.00889 0.05022 0.05550 0.07101 0.07481 0.08134 0.08588 0.08826 0.09295 0.09601 0.09733 0.10646 0.10763 0.11277 0.11635 0.12103 0.12435 0.12867 0.12931 0.13218 0.13497 0.13579 0.14215 0.14708 0.15433 0.15850 0.15989 0.16188 0.16652 0.16812 0.17041 0.18034 0.18248 0.18697 0.19560 0.19914 0.20289 0.20636 0.20764 0.21404 0.22263 0.22807 0.23073 0.23868 0.24329 0.24451 0.25486 0.25662 0.25822 0.26517 0.26894 0.27416 0.28064 0.28258 0.28401 0.29103 0.29463 0.29800 0.30945 0.32181 0.32726 0.33274 0.33462 0.33745 0.33893 0.34240 0.34975 0.35445 0.35581 0.36397 0.36823 0.37087 0.37603 0.37935 0.38636 0.39130 0.39707 0.40125 0.40801 0.40914 0.41615 0.41827 0.42162 0.42378 0.43045 0.43163 0.43474 0.44352 0.44891 0.45123 0.46759 0.47011 0.47189 0.47700 0.48588 0.49335 0.49443 0.51051 0.51771 0.52195 0.53621 0.54565 0.56035 0.56598 0.57419 0.60386 0.60709 0.61155 0.62302 0.63003 0.63977 0.65733 0.67917 0.68110 0.69459 0.69808 0.70582 0.73176 0.74440 0.74638 0.76213 0.78784 0.79452 0.81461 0.81513 0.84212 0.84839 0.84974 0.86032 0.87418 0.88277 0.89158 0.90350 0.91029 0.91783 0.92847 0.93015 0.94364 0.94558 0.95715 0.96123 0.96801 0.97460 0.98286 0.99506 1.00152 1.01860 1.02754 1.04211 1.04954 1.06688 1.07890 1.08593 1.09936 1.10448 1.11370 1.12178 1.12558 1.14175 1.15637 1.16364 1.17418 1.18008 1.19361 1.19980 1.21395 1.23014 1.25102 1.25835 1.28841 1.29522 1.30191 1.34185 1.38098 1.40117 1.43156 1.46836 1.47758 1.52443 1.57485 1.64635 1.69360 1.73167 1.78634 22.30081 22.37995 22.41046 22.47012 22.51830 22.52450 22.53108 22.55407 22.57769 22.59793 22.61175 22.61670 22.62250 22.63376 22.65704 22.65904 22.66829 22.68191 22.77340 31.49426 31.53084 31.53517 41.49566 41.53041 41.57780 41.59655 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.77680 -18.75133 -18.73032 -18.72206 -14.03643 -14.02741 -14.02188 -10.01849 -10.00010 -9.99399 -9.95672 -9.95086 -9.95084 -9.94409 -9.93598 -9.93284 -9.91911 -9.91804 -9.90967 -9.90892 -9.90841 -9.90839 -9.90831 -9.90802 -9.90584 -9.90351 -0.97617 -0.95401 -0.94306 -0.91962 -0.86642 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13249 0.85921 0.96748 0.86622 1.11896 1.18568 1.07673 0.42140 0.39066 0.28313 1.13255 0.85913 0.97656 0.86737 1.13388 1.08994 1.14016 0.31060 0.31485 0.40790 1.13247 0.85927 0.96351 0.86705 1.24941 1.10106 1.04292 0.43277 0.41684 0.27825 1.13234 0.85950 0.94735 0.89851 1.00560 1.16067 1.27575 0.27827 0.38778 0.49945 1.15925 0.83095 0.82609 0.70375 1.11791 0.97387 0.97580 0.35215 0.14635 0.07447 1.15916 0.83109 0.81649 0.69456 0.93421 1.18035 0.97345 0.11324 0.39877 0.09577 1.15910 0.83124 0.81566 0.72111 0.94773 1.17640 1.00012 0.10524 0.46688 0.20295 1.17434 0.81399 0.73060 0.63786 0.75955 0.88322 0.95903 0.00425 0.09784 0.11971 1.17433 0.81403 0.73181 0.61478 0.88433 0.81108 0.91238 0.09556 0.07099 0.05764 1.17429 0.81419 0.72386 0.65895 0.91999 0.89754 0.84374 0.20968 0.17987 0.06356 1.17430 0.81419 0.72407 0.66012 0.93839 0.89771 0.82241 0.24164 0.14079 0.06789 1.17432 0.81423 0.73445 0.64625 0.96543 0.91680 0.75136 0.17337 0.14117 0.05883 1.17428 0.81422 0.72385 0.64327 0.91684 0.83572 0.91332 0.17472 0.07214 0.20104 1.17453 0.81402 0.78979 0.25796 0.77586 0.87570 0.83490 0.11883 0.06206 0.03096 1.17428 0.81422 0.72497 0.64216 0.82709 0.94314 0.89355 0.07359 0.23666 0.14907 1.17434 0.81428 0.73325 0.63365 0.91893 0.92743 0.78190 0.14914 0.19332 0.07685 1.17471 0.81378 0.80146 0.34476 0.84893 0.80162 0.78034 0.07137 0.06112 0.11564 1.17444 0.81442 0.79045 0.11972 0.85769 0.79726 0.85509 0.06550 0.15008 0.05882 1.17433 0.81418 0.74255 0.62557 0.78394 0.93398 0.90411 0.08212 0.15586 0.16437 1.17426 0.81420 0.72673 0.69815 0.88193 0.90059 0.87547 0.12853 0.16167 0.13574 1.17442 0.81402 0.75760 0.39061 0.91087 0.86623 0.80033 -0.20362 -0.09787 0.11191 1.17439 0.81404 0.75141 0.55858 0.93976 0.87049 0.80215 0.20646 0.07036 0.19020 1.17439 0.81407 0.75129 0.55438 0.91280 0.89245 0.80661 0.09259 0.20312 0.24172 1.17442 0.81414 0.75599 0.52112 0.91333 0.88826 0.80081 -0.01251 0.14689 0.22193 1.17442 0.81416 0.75604 0.51932 0.93475 0.87223 0.79528 0.15301 0.02682 0.17179 1.17442 0.81418 0.75559 0.52992 0.91504 0.88687 0.79986 0.03259 0.13939 0.19516 0.51749 0.20598 0.51215 0.20861 0.51447 0.26062 0.51203 0.23732 0.51262 0.25087 0.51298 0.24527 0.50595 0.20003 0.51663 0.26026 0.51301 0.25379 0.51215 0.23868 0.50957 0.21354 0.51432 0.25913 0.51438 0.26253 0.51460 0.24944 0.50200 0.23447 0.50803 0.27017 0.49704 0.18473 0.51458 0.26435 0.50148 0.22999 0.47140 0.16663 0.51413 0.23512 0.51609 0.25279 0.51601 0.25721 0.51614 0.25768 0.51584 0.25497 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 O O O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.301956 -0.232954 -0.343543 -0.445231 -0.160583 -0.197109 -0.426432 -0.180380 -0.166938 -0.485663 -0.481498 -0.376211 -0.469395 0.265387 -0.478743 -0.403087 0.186283 0.316538 -0.381025 -0.497266 0.475520 -0.377830 -0.443418 -0.224389 -0.217832 -0.243020 0.276533 0.279237 0.224916 0.250649 0.236511 0.241750 0.294027 0.223110 0.233194 0.249173 0.276889 0.226546 0.223091 0.235962 0.263537 0.221802 0.318234 0.221078 0.268528 0.361972 0.250754 0.231120 0.226779 0.226180 0.229198 0.00000 1.62500435e+00 8.32545903e-01 5.06583553e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.1303 2.1161 1.2876 4.8162 -165.6812 -141.2525 -155.7581 -4.9313 -18.0461 -9.1203 -11.4506 12.9781 -1.5275 -4.9313 -18.0461 -9.1203 323.6571 7.5170 7.4850 46.2791 51.6010 80.3487 21.0945 16.3720 -13.2634 48.6510 -12703.6084 -2660.1578 -1868.8823 -496.8713 -320.6187 -102.3322 131.8240 -200.9512 110.1710 -2587.4289 -2513.9765 -773.3376 -75.4324 -189.6100 -36.9184 0 -1202.6614696 6.321E-9 9.937E-6 -8.5132545,9.6489177,-1.1356632,-3.6662917,-13.4168231,-6.7807202 C01 [X(C19H25N3O4)] 1.6250043 0.8325459 0.5065836 @ -0.000011940 -0.000009120 0.000013780 -0.000002231 0.000002727 0.000001771 -0.000003090 -0.000010991 0.000015068 0.000003832 -0.000014686 -0.000016869 0.000006607 0.000017471 -0.000032961 0.000022812 -0.000001890 0.000016613 0.000017793 -0.000001688 0.000014215 -0.000003630 0.000026838 0.000002592 -0.000023350 -0.000020666 0.000005980 -0.000003793 -0.000005476 0.000017023 0.000013611 -0.000006868 -0.000011944 -0.000006792 -0.000002611 0.000037091 0.000005786 0.000007448 -0.000009652 -0.000001232 -0.000017513 -0.000007742 0.000009591 0.000003673 -0.000003048 -0.000005592 0.000007488 -0.000001472 0.000003902 0.000010336 -0.000005442 -0.000013731 0.000011477 -0.000015721 0.000025788 0.000013758 0.000012262 -0.000030463 0.000006572 -0.000015697 0.000034391 0.000004374 0.000006288 -0.000009307 -0.000012432 -0.000007062 -0.000015497 0.000001921 -0.000001440 -0.000005751 0.000002403 -0.000003994 -0.000000413 -0.000009492 -0.000005395 0.000002684 0.000001754 -0.000000738 0.000009448 -0.000010535 0.000001823 0.000005881 0.000001679 -0.000003752 0.000000759 -0.000000352 -0.000001847 -0.000000961 0.000003607 -0.000001368 -0.000004323 -0.000002653 -0.000000978 -0.000006076 -0.000001949 -0.000001147 -0.000000400 -0.000001078 -0.000001512 0.000003166 -0.000003453 0.000000700 -0.000001795 -0.000005407 0.000002297 0.000001919 -0.000004115 -0.000002750 0.000000780 0.000010852 0.000003961 -0.000001372 0.000008777 0.000002990 0.000002118 -0.000003677 0.000005786 -0.000000300 -0.000000492 0.000000700 -0.000004609 0.000004170 -0.000009118 -0.000010989 -0.000001450 -0.000003130 -0.000002385 -0.000005379 -0.000003296 0.000003138 -0.000001828 0.000009534 0.000002013 -0.000004173 0.000003577 -0.000007198 0.000015472 0.000003340 0.000000051 0.000002075 -0.000001389 0.000000409 -0.000003487 0.000000799 -0.000000386 0.000000144 -0.000003465 -0.000000074 -0.000002089 -0.000001705 0.000001201 0.000000532 -0.000003557 334.2209999999998 AuxInfo=1/0/N:26,24,25,13,15,22,23,11,10,12,16,20,19,21,9,8,17,14,18,7,5,6,4,2,1,3/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,14.3,17.3,18.3,19.3,24.1,25.1,26.1/rA:51O1O1O1ONNNCCCCCCC3CCC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s5;s8;s9;s5;s11s12;s1s5s8;s10;s6s15;s2s9;s3s6s7;s4s17;s7;s20;s21;s21;s22;s23;s24s25;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s19;s19;s7;s20;s20;s4;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000178060 EM64L-G09RevD.01 14-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C19H25N3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 334.2209999999998 0 1 AuxInfo=1/0/N:26,24,25,13,15,22,23,11,10,12,16,20,19,21,9,8,17,14,18,7,5,6,4,2,1,3/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,14.3,17.3,18.3,19.3,24.1,25.1,26.1/rA:51O1O1O1ONNNCCCCCCC3CCC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s5;s8;s9;s5;s11s12;s1s5s8;s10;s6s15;s2s9;s3s6s7;s4s17;s7;s20;s21;s21;s22;s23;s24s25;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s19;s19;s7;s20;s20;s4;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24216.inp" -scrdir="/scratch/" chk=000178060-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000178060 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 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000336 0.000056 0.073429 0.024218 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.832647e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2345.4768966913 310 724 310 96 96 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 51 51 51 1.00e+00 60 F C19H25N3O4 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 0 334.2209999999998 AuxInfo=1/0/N:26,24,25,13,15,22,23,11,10,12,16,20,19,21,9,8,17,14,18,7,5,6,4,2,1,3/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,14.3,17.3,18.3,19.3,24.1,25.1,26.1/rA:51O1O1O1ONNNCCCCCCC3CCC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s5;s8;s9;s5;s11s12;s1s5s8;s10;s6s15;s2s9;s3s6s7;s4s17;s7;s20;s21;s21;s22;s23;s24s25;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s19;s19;s7;s20;s20;s4;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3123859 0.0942503 0.0878004 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= 21321 NPrTT= 108501 LenC2= 17463 LenP2D= 53033. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 1.00D-03 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 287 287 287 287 287 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1202.13897680421 -1201.88467137082 0.254305433389 -1202.50054700541 -0.615875634588 -1202.58543869287 -0.084891687460 -1202.63663800953 -0.051199316661 -1202.65737612102 -0.020738111486 -1202.66130741366 -0.003931292644 -1202.66152438765 -0.000216973990 -1202.66157363989 -0.000049252239 -1202.66157939243 -0.000005752537 -1202.66146346968 0.000115922749 -1202.66146977752 -0.000006307841 -1202.66146793753 0.000001839991 -1202.66147008047 -0.000002142940 -1202.66147016164 -0.000000081172 -1202.66147016358 -0.000000001947 -1202.66147016381 -0.000000000229 -1202.66147016388 -0.000000000068 -1202.66147016 18 1.196864030053e+03 -7.497192469366e+03 2.752190072458e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 311188 IEndB= 311188 NGot= 402653184 MDV= 402455047 LenX= 402455047 LenY= 402358506 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 402652360 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 156 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 2.05D-14 1.00D-09 XBig12= 3.58D+02 5.51D+00. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 2.05D-14 1.00D-09 XBig12= 1.54D+02 2.81D+00. 153 vectors produced by pass 2 Test12= 2.05D-14 1.00D-09 XBig12= 3.33D-01 4.56D-02. 153 vectors produced by pass 3 Test12= 2.05D-14 1.00D-09 XBig12= 1.04D-04 9.49D-04. 96 vectors produced by pass 4 Test12= 2.05D-14 1.00D-09 XBig12= 2.02D-08 1.93D-05. 6 vectors produced by pass 5 Test12= 2.05D-14 1.00D-09 XBig12= 1.87D-12 1.20D-07. 2 vectors produced by pass 6 Test12= 2.05D-14 1.00D-09 XBig12= 1.24D-15 2.70D-09. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 716 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 232.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 281.516 -7.956 207.701 -0.507 10.737 209.303 439.028 -17.843 344.844 -9.494 35.271 405.863 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11286.300S 2017-09-14T09:49:19.000+02:00 -18.77680 -18.75133 -18.73029 -18.72206 -14.03643 -14.02741 -14.02188 -10.01851 -10.00009 -9.99397 -9.95673 -9.95085 -9.95083 -9.94410 -9.93599 -9.93284 -9.91910 -9.91805 -9.90967 -9.90892 -9.90842 -9.90839 -9.90832 -9.90802 -9.90584 -9.90351 -0.97616 -0.95401 -0.94305 -0.91961 -0.86642 -0.86267 -0.84047 -0.77783 -0.73625 -0.72577 -0.70434 -0.69565 -0.68516 -0.67617 -0.65218 -0.62858 -0.60470 -0.58075 -0.55159 -0.54885 -0.54636 -0.53847 -0.53217 -0.51854 -0.49742 -0.48172 -0.47398 -0.46961 -0.46281 -0.43252 -0.42965 -0.42652 -0.41684 -0.41401 -0.40879 -0.40368 -0.39988 -0.39690 -0.38842 -0.38130 -0.37887 -0.37479 -0.37337 -0.36525 -0.36425 -0.35816 -0.34721 -0.34065 -0.33777 -0.33441 -0.32684 -0.32172 -0.31997 -0.31691 -0.31470 -0.30789 -0.30538 -0.30327 -0.30072 -0.29528 -0.28219 -0.23066 -0.22943 -0.22873 -0.21725 -0.21248 -0.21126 -0.20532 -0.20371 -0.19079 -0.08003 -0.04226 -0.04035 -0.03151 0.00887 0.05021 0.05551 0.07101 0.07482 0.08134 0.08588 0.08826 0.09295 0.09602 0.09733 0.10646 0.10764 0.11276 0.11635 0.12102 0.12434 0.12867 0.12931 0.13217 0.13498 0.13579 0.14215 0.14708 0.15434 0.15851 0.15988 0.16189 0.16653 0.16812 0.17040 0.18035 0.18249 0.18696 0.19561 0.19918 0.20290 0.20636 0.20764 0.21404 0.22262 0.22807 0.23075 0.23868 0.24329 0.24451 0.25487 0.25663 0.25821 0.26517 0.26894 0.27417 0.28064 0.28257 0.28399 0.29099 0.29461 0.29800 0.30944 0.32183 0.32729 0.33273 0.33463 0.33747 0.33897 0.34240 0.34976 0.35445 0.35581 0.36395 0.36823 0.37087 0.37602 0.37934 0.38634 0.39131 0.39707 0.40130 0.40802 0.40915 0.41616 0.41827 0.42161 0.42377 0.43045 0.43162 0.43476 0.44350 0.44894 0.45120 0.46758 0.47009 0.47187 0.47701 0.48587 0.49333 0.49442 0.51051 0.51773 0.52195 0.53624 0.54567 0.56034 0.56597 0.57423 0.60387 0.60710 0.61156 0.62302 0.63003 0.63976 0.65738 0.67917 0.68109 0.69458 0.69807 0.70581 0.73173 0.74438 0.74636 0.76207 0.78783 0.79450 0.81458 0.81513 0.84210 0.84839 0.84973 0.86029 0.87418 0.88277 0.89158 0.90349 0.91029 0.91782 0.92846 0.93014 0.94364 0.94559 0.95715 0.96124 0.96800 0.97460 0.98285 0.99506 1.00152 1.01857 1.02755 1.04213 1.04954 1.06688 1.07889 1.08593 1.09935 1.10450 1.11371 1.12178 1.12558 1.14175 1.15636 1.16364 1.17417 1.18008 1.19362 1.19979 1.21395 1.23015 1.25101 1.25835 1.28842 1.29521 1.30191 1.34183 1.38097 1.40119 1.43156 1.46832 1.47757 1.52440 1.57485 1.64636 1.69364 1.73166 1.78640 22.30081 22.37994 22.41045 22.47012 22.51830 22.52450 22.53108 22.55407 22.57769 22.59793 22.61175 22.61670 22.62250 22.63377 22.65704 22.65904 22.66829 22.68191 22.77340 31.49425 31.53084 31.53517 41.49566 41.53042 41.57779 41.59657 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 O O O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.302144 -0.232985 -0.343389 -0.445219 -0.160679 -0.197068 -0.426374 -0.180142 -0.167239 -0.485666 -0.481402 -0.376081 -0.469442 0.265736 -0.478874 -0.403021 0.186340 0.316111 -0.381013 -0.497090 0.475391 -0.377737 -0.443418 -0.224413 -0.217820 -0.243001 0.276451 0.279289 0.224902 0.250635 0.236503 0.241732 0.294005 0.223091 0.233193 0.249182 0.276903 0.226566 0.223105 0.235970 0.263535 0.221801 0.318240 0.221035 0.268503 0.361977 0.250764 0.231115 0.226784 0.226173 0.229183 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O N N N C C C C C C C C C C C C C C C C C C C -0.302144 -0.232985 -0.343389 -0.083243 -0.160679 -0.197068 -0.108135 0.096309 0.112050 -0.010128 -0.003166 0.141015 0.012934 0.265736 0.024595 0.056054 0.186340 0.316111 0.104323 -0.007551 0.475391 -0.126973 -0.212303 0.002371 0.008353 -0.013818 0.00000 1.64156288e+00 6.30330244e-01 7.06528417e-01 2.81516388e+02 -7.95638789e+00 2.07701432e+02 -5.06575395e-01 1.07372023e+01 2.09302951e+02 -10.7805 -0.0007 0.0003 0.0005 1.4779 4.9019 7.5077 18.0128 27.4213 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.3180 17.6997 27.3298 32.8027 37.1571 39.7967 51.4306 68.5932 77.2970 112.6536 119.8496 127.7264 134.5539 164.8421 168.6154 188.1077 194.2753 225.2411 228.3910 239.5874 257.9574 279.1323 289.6422 310.2984 325.4070 347.4975 368.1653 404.6039 408.1843 420.5591 473.5381 499.1975 504.1643 532.4796 543.4967 577.4959 595.0811 601.4071 617.0504 672.5213 694.3118 705.9998 709.2202 719.9190 745.9493 763.8444 796.0670 815.0705 832.6400 856.1845 857.3680 861.1051 870.7679 891.0334 908.7632 913.4924 915.6479 917.4311 935.7707 960.9377 978.9072 980.5497 989.6648 990.8572 997.3323 1010.7733 1013.2641 1026.2296 1034.3968 1062.5564 1068.4205 1084.2884 1096.6291 1097.9825 1108.3947 1146.3753 1152.0000 1159.6845 1168.5578 1171.9449 1177.6698 1180.2055 1183.7082 1186.0825 1190.7976 1214.3029 1231.4661 1234.9918 1236.7867 1255.3381 1262.1187 1274.5075 1302.1896 1302.8271 1305.5634 1326.2520 1330.6834 1332.2261 1335.0052 1335.9620 1341.9450 1352.0078 1367.0444 1384.2112 1388.3406 1406.0130 1441.4035 1443.8211 1458.5178 1464.2213 1466.9269 1472.5951 1472.8716 1485.8283 1486.9545 1501.0965 1503.3921 1565.1377 1588.9390 1595.5564 1614.8390 1618.9507 2942.3140 2955.2092 2971.4968 2999.2620 3003.9932 3004.8284 3010.0810 3013.5288 3024.9133 3030.0362 3034.3294 3035.7672 3060.8041 3067.0465 3079.4927 3089.6196 3098.8346 3110.7881 3113.9972 3123.6956 3135.6281 3146.2052 3163.2144 3432.4121 3569.0704 5.1353 5.2974 4.1965 6.2065 4.4941 5.5199 6.2128 4.8762 6.4960 3.3757 3.2908 3.5769 3.5433 3.2534 3.1224 3.2474 3.4721 3.2247 3.3388 4.8505 2.2345 3.6949 3.2920 5.5486 4.4580 6.0988 3.9676 2.8148 1.3234 3.0363 3.8398 1.4154 2.7694 3.6321 3.3211 2.5578 2.3326 3.4098 6.1954 3.3267 5.3087 1.9317 9.1423 5.0651 2.2633 2.6907 3.3834 3.9169 3.2007 1.7867 1.7891 2.4169 1.9953 2.1790 1.6802 1.6122 2.0776 2.0587 2.5735 2.2868 1.5821 2.0783 4.5186 2.2793 1.3717 2.1812 4.3189 2.1894 2.9915 1.9732 1.6680 1.5764 1.9226 1.9446 2.1222 2.0137 1.8744 1.6830 1.3223 1.0539 2.3645 2.0757 1.2000 1.1330 1.7742 2.3162 1.2518 1.2367 1.2393 1.3974 1.6047 1.7273 1.3732 1.3258 1.4142 1.4906 1.3077 1.3667 1.3360 1.5090 1.5744 1.3907 2.3601 1.3988 4.1851 4.1577 2.1417 1.0729 1.0901 1.1081 1.0856 1.1037 1.2581 1.4484 1.4793 1.0925 2.0437 5.8688 5.5404 6.1289 6.0154 7.3270 1.0614 1.0590 1.0638 1.0997 1.0997 1.0583 1.0644 1.0652 1.0643 1.0797 1.0964 1.0621 1.0881 1.1032 1.1035 1.1005 1.1062 1.1052 1.0872 1.0859 1.0911 1.0960 1.1015 1.0643 1.0770 0.0001 0.0010 0.0018 0.0039 0.0037 0.0052 0.0097 0.0135 0.0229 0.0252 0.0278 0.0344 0.0378 0.0521 0.0523 0.0677 0.0772 0.0964 0.1026 0.1640 0.0876 0.1696 0.1627 0.3148 0.2781 0.4339 0.3169 0.2715 0.1299 0.3164 0.5073 0.2078 0.4148 0.6068 0.5780 0.5026 0.4867 0.7266 1.3898 0.8865 1.5078 0.5673 2.7094 1.5467 0.7420 0.9250 1.2633 1.5331 1.3074 0.7717 0.7749 1.0559 0.8914 1.0193 0.8175 0.7926 1.0263 1.0209 1.3277 1.2441 0.8933 1.1773 2.6075 1.3185 0.8039 1.3129 2.6126 1.3585 1.8859 1.3126 1.1218 1.0919 1.3623 1.3813 1.5361 1.5592 1.4656 1.3335 1.0639 0.8529 1.9322 1.7035 0.9907 0.9391 1.4823 2.0123 1.1185 1.1113 1.1169 1.2974 1.5061 1.6531 1.3719 1.3259 1.4202 1.5447 1.3643 1.4292 1.4029 1.5868 1.6704 1.4977 2.5987 1.5791 4.7527 4.8427 2.6216 1.3178 1.3663 1.3997 1.3763 1.4101 1.6080 1.8840 1.9271 1.4505 2.7215 8.4704 8.2414 9.1930 9.2422 11.3147 5.4139 5.4491 5.5340 5.8283 5.8471 5.6300 5.6821 5.6995 5.7379 5.8408 5.9476 5.7672 6.0058 6.1144 6.1660 6.1896 6.2585 6.3016 6.2117 6.2429 6.3210 6.3923 6.4936 7.3878 8.0832 0.0562 1.0844 0.4932 0.1933 2.9762 0.3951 6.6667 1.3011 11.7034 2.2774 4.4836 1.9186 0.3486 1.5350 4.8800 0.4198 0.7595 6.7645 3.2309 15.4457 7.0642 4.0979 3.4412 3.3054 29.3442 6.5382 26.6852 1.3230 111.9024 0.7756 5.0160 103.7392 15.9028 3.6558 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