Gaussian 09 GINC-KIMIK2021 CBGUSER 000127812 EM64L-G09RevD.01 3-Jul-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 426.3181063999997 0 1 AuxInfo=1/0/N:17,18,23,20,28,26,22,15,27,31,24,30,25,16,19,29,21,14,13,3,2,7,12,6,11,9,8,5,10,4,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,22.2,23.2,24.2,25.2,26.2,27.2/rA:49SFFONN2N2N2N2NN2N2CCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;;;s8;;s10;;s4;s1s13;s5s13;s13;s14;s14;s2s16;s16;s1s8;s19;s20;s5s7;s3s22s23;s21;s6s7;s26;s9s10s28;s10s12;s11s12;s15;s15;s17;s17;s17;s18;s18;s18;s4;s20;s22;s23;s24;s26;s27;s28;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13037.inp" -scrdir="/scratch/" chk=000127812.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000127812 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 32 19 19 16 14 14 14 14 14 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 31.9720718 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 0 1 1 0 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 2 3 4 4 5 5 5 6 7 7 8 8 9 10 10 10 11 12 12 13 13 13 14 14 15 15 16 16 17 17 17 18 18 18 19 20 20 21 22 22 23 23 24 26 26 27 28 28 30 31 14 21 19 25 13 40 6 15 24 27 24 27 9 21 29 11 29 30 31 30 31 14 15 16 17 18 32 33 19 20 34 35 36 37 38 39 22 23 41 26 25 42 25 43 44 28 45 46 29 47 48 49 1.8628 1.7806 1.3403 1.3393 1.4441 0.9726 1.3271 1.4695 1.3426 1.3347 1.3127 1.3655 1.36 1.3494 1.3499 1.3444 1.3847 1.3633 1.3347 1.3128 1.3656 1.5936 1.5682 1.5407 1.5442 1.5386 1.0964 1.0946 1.3707 1.3711 1.0955 1.0949 1.0931 1.093 1.0956 1.0937 1.395 1.3949 1.082 1.3798 1.395 1.0858 1.3948 1.0861 1.0809 1.3838 1.0852 1.0798 1.3806 1.085 1.0817 1.0798 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 13 6 6 15 5 24 9 8 11 11 29 10 30 4 4 4 14 14 15 1 1 1 13 13 17 5 5 5 13 13 32 13 13 19 14 14 14 34 34 35 14 14 14 37 37 38 2 2 16 16 16 23 1 1 8 19 19 25 20 20 25 5 5 7 3 3 22 21 21 28 6 6 7 26 26 29 9 9 10 10 10 12 11 11 12 1 4 5 5 5 6 7 8 9 10 10 10 11 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 21 40 15 24 24 27 27 21 29 29 30 30 31 31 14 15 16 15 16 16 13 17 18 17 18 18 13 32 33 32 33 33 19 20 20 34 35 36 35 36 36 37 38 39 38 39 39 16 22 22 23 41 41 8 26 26 25 42 42 25 43 43 7 44 44 22 23 23 28 45 45 7 46 46 29 47 47 10 28 28 12 48 48 12 49 49 99.9433 107.6116 119.7916 113.2563 126.9521 99.8582 102.3842 119.1231 119.1706 121.9775 110.8454 127.1771 101.1252 102.3826 106.264 105.9691 107.5596 113.1884 111.7553 111.6212 110.2832 105.2647 105.6323 111.9976 114.4383 108.6422 115.4682 102.0207 107.8746 110.713 113.2622 106.5874 118.3701 118.064 123.5659 112.7132 110.7563 113.5818 106.8917 108.9199 103.3757 114.0038 112.5563 110.829 108.6595 102.6023 107.5627 122.2177 119.5592 118.2231 118.2134 124.5223 117.2189 116.9274 120.0511 123.0214 119.9952 120.0042 120.0006 120.0044 120.0504 119.9433 108.6972 124.8271 126.4757 119.9915 120.0104 119.9981 117.8588 122.3112 119.8263 115.8041 121.0537 123.1422 117.9041 118.4867 123.609 118.2923 122.9221 118.7856 109.8473 124.3317 125.821 115.7995 121.055 123.1455 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 21 14 14 40 40 40 15 24 6 6 6 24 24 24 6 6 15 15 5 5 27 27 24 24 21 9 9 8 8 29 30 11 11 30 30 11 11 29 29 10 10 31 31 30 30 4 4 4 15 15 15 16 16 16 4 4 4 14 14 14 16 16 16 4 4 14 14 15 15 1 1 1 13 13 13 18 18 18 1 1 1 13 13 13 17 17 17 13 13 20 20 13 13 19 19 2 2 16 16 16 16 41 41 1 1 8 8 19 19 42 42 20 20 43 43 21 21 45 45 26 26 47 47 1 1 1 1 1 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 9 9 10 10 10 10 10 10 10 10 10 10 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 26 26 26 26 28 28 28 28 14 14 14 21 21 13 13 13 6 6 15 15 15 15 15 15 24 24 24 24 27 27 24 24 27 27 9 21 21 29 29 11 11 29 29 29 29 30 30 30 30 31 31 30 30 31 31 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 26 26 26 26 25 25 25 25 25 25 25 25 28 28 28 28 29 29 29 29 13 17 18 8 26 14 15 16 27 27 13 32 33 13 32 33 7 44 7 44 7 46 5 44 6 46 29 1 26 10 28 31 31 9 28 9 28 12 48 12 48 12 49 10 48 11 49 1 17 18 1 17 18 1 17 18 5 32 33 5 32 33 5 32 33 19 20 19 20 19 20 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 2 22 2 22 23 41 23 41 25 42 25 42 25 43 25 43 28 45 28 45 3 23 3 23 3 22 3 22 29 47 29 47 9 10 9 10 179.0161 -60.0001 54.8622 -89.9628 90.0028 57.7932 -62.8785 177.6136 179.9418 -0.0034 45.0655 -75.0642 172.8897 -134.9975 104.8728 -7.1733 0.0176 179.9905 -179.9229 0.05 -0.012 179.9689 -0.0224 -179.9947 0.0224 -179.958 0.0094 179.9583 -0.0061 179.8977 -0.0064 179.9609 0.0022 -179.8648 0.0433 0.0868 179.9949 0.0194 179.9997 -179.9366 0.0437 -0.0233 179.9978 -0.0307 179.9893 0.0349 -179.9867 -66.0752 177.0511 52.8387 49.8211 -67.0525 168.7351 176.8729 59.9992 -64.2132 -59.2211 56.0387 175.6928 -175.2923 -60.0325 59.6216 57.5855 172.8452 -67.5006 -34.1812 145.8402 82.0861 -97.8925 -150.0193 30.0021 -54.0302 -173.7324 70.4588 65.8245 -53.8777 -169.6865 -166.789 73.5088 -42.2999 -65.234 59.1133 179.6184 173.2621 -62.3906 58.1145 47.2811 171.6285 -67.8665 -0.025 -179.9802 179.9524 -0.0028 179.971 2.4967 -0.0064 -177.4807 -179.9549 0.0206 0.0015 179.977 0.017 -179.4847 177.6771 -1.8247 -179.964 0.7392 -0.0006 -179.2974 179.9998 0.0091 0.0242 -179.9664 179.9908 -0.0185 -0.5069 179.4838 0.0038 -179.8504 179.3188 -0.5355 -0.0004 -179.904 179.8458 -0.0578 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 273 294 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 25651 NPrTT= 132032 LenC2= 19785 LenP2D= 60087. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 354 RedAO= T EigKep= 4.10D-04 NBF= 354 NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 354 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 273 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00029 0.00130 0.00280 0.00298 0.00534 0.00835 0.01062 0.01313 0.01468 0.01668 0.01728 0.02048 0.02096 0.02155 0.02156 0.02157 0.02161 0.02170 0.02195 0.02225 0.02249 0.02267 0.02331 0.02335 0.02344 0.02350 0.02366 0.02393 0.02412 0.02428 0.02514 0.02596 0.02761 0.04075 0.04214 0.04848 0.05068 0.05149 0.05323 0.05363 0.05624 0.05681 0.05743 0.06586 0.07340 0.07875 0.09307 0.10222 0.11470 0.13064 0.15142 0.15571 0.15821 0.15955 0.15971 0.15987 0.15997 0.16000 0.16003 0.16008 0.16011 0.16014 0.16050 0.16055 0.16153 0.16544 0.18142 0.19295 0.21211 0.21498 0.22178 0.22377 0.22724 0.23140 0.23359 0.23411 0.23666 0.23997 0.24204 0.24498 0.24802 0.24950 0.25006 0.25100 0.25441 0.25689 0.25867 0.26987 0.28075 0.28865 0.30103 0.31444 0.31915 0.33925 0.34130 0.34192 0.34255 0.34380 0.34469 0.34486 0.34671 0.35268 0.35320 0.35373 0.35409 0.35714 0.35779 0.35946 0.36006 0.36025 0.36719 0.38917 0.41029 0.42965 0.43537 0.44266 0.44927 0.45743 0.46395 0.46479 0.46533 0.47214 0.48400 0.48962 0.48979 0.49529 0.50887 0.51523 0.52414 0.52733 0.53731 0.54516 0.55174 0.55471 0.56494 0.57264 0.57934 0.60139 0.62219 0.64489 1.48388 RFO step: Lambda=-5.04106484D-07. 1 2 3 0.00229327 0.00000172 0.00000000 0.00000095 0.00000023 0.00000023 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 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 3.76611 3.41730 2.64663 2.65329 2.71022 1.96491 2.65404 2.76675 2.60496 2.57273 2.56179 2.62906 2.58392 2.58010 2.57172 2.66486 2.67504 2.62907 2.56261 2.54841 2.64336 3.03000 2.97403 2.94075 2.92451 2.90835 2.08087 2.08552 2.68818 2.68897 2.08647 2.08522 2.08562 2.08510 2.07980 2.08712 2.66124 2.66461 2.06623 2.69853 2.64668 2.06489 2.65266 2.06502 2.05008 2.63576 2.06529 2.05336 2.69015 2.06283 2.05108 2.05335 1.89645 1.97605 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0.00071 0.00053 0.00062 0.00068 0.00047 0.00056 0.00061 0.00001 -0.00023 -0.00003 -0.00027 0.00007 -0.00017 0.00062 0.00071 0.00071 0.00067 0.00076 0.00077 0.00042 0.00051 0.00051 0.00111 0.00117 0.00141 0.00079 0.00086 0.00110 0.00088 0.00094 0.00119 0.00008 0.00002 0.00031 0.00025 0.00003 0.00015 -0.00019 -0.00007 -0.00023 -0.00012 -0.00017 -0.00006 0.00007 0.00009 -0.00005 -0.00003 0.00065 0.00071 0.00072 0.00079 0.00008 0.00003 -0.00004 -0.00009 -0.00003 0.00002 -0.00005 0.00000 0.00006 0.00010 -0.00001 0.00003 -0.00071 -0.00046 -0.00075 -0.00050 3.76599 3.41728 2.64657 2.65329 2.71034 1.96490 2.65406 2.76686 2.60498 2.57277 2.56182 2.62907 2.58384 2.58022 2.57182 2.66483 2.67506 2.62918 2.56264 2.54842 2.64342 3.03016 2.97389 2.94079 2.92456 2.90837 2.08082 2.08554 2.68816 2.68910 2.08652 2.08523 2.08561 2.08512 2.07973 2.08715 2.66127 2.66462 2.06622 2.69831 2.64666 2.06490 2.65268 2.06503 2.05011 2.63592 2.06527 2.05336 2.69015 2.06284 2.05108 2.05335 1.89664 1.97635 2.06401 1.91297 2.30581 1.78084 1.79918 2.11969 2.05924 2.09927 1.91946 2.26445 1.77359 1.80748 1.97129 1.88732 1.85315 1.91100 1.89105 1.95035 1.96279 1.73336 1.87263 1.97829 1.96682 1.93450 1.97715 1.83302 1.91651 1.88403 1.96675 1.87854 2.14220 2.13160 2.00919 1.97024 1.90902 1.92421 1.89047 1.88551 1.88205 1.92205 1.95772 1.91087 1.91436 1.88540 1.87143 2.13260 1.99450 2.15569 2.15506 2.08268 2.04542 2.09912 2.06727 2.11599 2.05868 2.10052 2.12397 2.05648 2.12243 2.10422 1.92542 2.16929 2.18837 2.07131 2.08102 2.13084 2.06512 2.10102 2.11702 2.00634 2.12234 2.15450 2.04210 2.14766 2.09336 2.00897 2.16388 2.11033 1.91319 2.14845 2.22154 2.01106 2.12140 2.15073 1.22993 -2.95613 -0.94237 -0.46543 2.71871 0.59337 -1.52423 2.66343 -3.12162 -0.00677 2.00026 -0.05171 -2.06703 -1.10737 3.12385 1.10853 0.00821 -3.11844 3.11805 -0.00861 0.00336 -3.13857 -0.00569 3.12076 0.00132 -3.13993 0.02747 -3.11936 -0.02152 3.13091 -0.01262 -3.14077 0.00063 3.12639 -0.01333 -0.01498 3.12850 -0.00045 3.13945 3.14093 -0.00236 -0.00062 3.14152 0.00007 -3.13975 0.00037 3.14141 -1.24623 3.08802 0.87316 0.85791 -1.09102 2.97731 2.98907 1.04013 -1.17472 -0.73040 1.29156 -2.91960 -2.88492 -0.86296 1.20907 1.30303 -2.95820 -0.88617 -0.58201 2.53734 1.54023 -1.62361 -2.63605 0.48329 -1.05454 3.12258 1.05593 1.03116 -1.07490 -3.14155 -3.02028 1.15684 -0.90981 -0.86742 1.26990 -2.93800 -3.03727 -0.89995 1.17534 1.00795 -3.13792 -1.06263 -0.08489 3.08848 3.07751 -0.03231 -3.10273 0.03039 0.01819 -3.13187 -3.08974 0.04540 0.02235 -3.12569 0.00502 3.13490 -3.12827 0.00160 3.09823 -0.04967 -0.00039 3.13490 3.13793 0.00360 0.00288 -3.13145 3.13228 -0.01661 0.00228 3.13658 0.01438 -3.13946 -3.12084 0.00849 -0.00827 3.13127 -3.13801 0.00153 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000361 0.000038 0.009265 0.002293 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.536076e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 2 3 4 4 5 5 5 6 7 7 8 8 9 10 10 10 11 12 12 13 13 13 14 14 15 15 16 16 17 17 17 18 18 18 19 20 20 21 22 22 23 23 24 26 26 27 28 28 30 31 14 21 19 25 13 40 6 15 24 27 24 27 9 21 29 11 29 30 31 30 31 14 15 16 17 18 32 33 19 20 34 35 36 37 38 39 22 23 41 26 25 42 25 43 44 28 45 46 29 47 48 49 1.9929 1.8084 1.4005 1.4041 1.4342 1.0398 1.4045 1.4641 1.3785 1.3614 1.3556 1.3912 1.3673 1.3653 1.3609 1.4102 1.4156 1.3912 1.3561 1.3486 1.3988 1.6034 1.5738 1.5562 1.5476 1.539 1.1012 1.1036 1.4225 1.4229 1.1041 1.1035 1.1037 1.1034 1.1006 1.1045 1.4083 1.4101 1.0934 1.428 1.4006 1.0927 1.4037 1.0928 1.0849 1.3948 1.0929 1.0866 1.4236 1.0916 1.0854 1.0866 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 13 6 6 15 5 24 9 8 11 11 29 10 30 4 4 4 14 14 15 1 1 1 13 13 17 5 5 5 13 13 32 13 13 19 14 14 14 34 34 35 14 14 14 37 37 38 2 2 16 16 16 23 1 1 8 19 19 25 20 20 25 5 5 7 3 3 22 21 21 28 6 6 7 26 26 29 9 9 10 10 10 12 11 11 12 1 4 5 5 5 6 7 8 9 10 10 10 11 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 21 40 15 24 24 27 27 21 29 29 30 30 31 31 14 15 16 15 16 16 13 17 18 17 18 18 13 32 33 32 33 33 19 20 20 34 35 36 35 36 36 37 38 39 38 39 39 16 22 22 23 41 41 8 26 26 25 42 42 25 43 43 7 44 44 22 23 23 28 45 45 7 46 46 29 47 47 10 28 28 12 48 48 12 49 49 108.6583 113.2191 118.269 109.6029 132.105 102.038 103.0873 121.4445 117.9919 120.2829 109.9766 129.7405 101.617 103.5592 112.9464 108.137 106.1825 109.4884 108.3496 111.7447 112.4496 99.3325 107.2749 113.3425 112.7027 110.8408 113.2817 105.0222 109.8116 107.943 112.6923 107.6292 122.7401 122.131 115.1181 112.8864 109.3786 110.2571 108.3196 108.0231 107.8298 110.1209 112.171 109.4955 109.6833 108.0366 107.2073 122.1879 114.2802 123.5094 123.4787 119.3303 117.1893 120.2727 118.4488 121.2325 117.9556 120.345 121.6983 117.8261 121.6057 120.5648 110.3186 124.2848 125.3903 118.678 119.2347 122.086 118.3325 120.3636 121.3029 114.9517 121.6033 123.445 116.9961 123.0608 119.9394 115.1104 123.9834 120.9061 109.62 123.0971 127.2828 115.2272 121.5457 123.227 -DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 21 21 21 14 14 40 40 40 15 24 6 6 6 24 24 24 6 6 15 15 5 5 27 27 24 24 21 9 9 8 8 29 30 11 11 30 30 11 11 29 29 10 10 31 31 30 30 4 4 4 15 15 15 16 16 16 4 4 4 14 14 14 16 16 16 4 4 14 14 15 15 1 1 1 13 13 13 18 18 18 1 1 1 13 13 13 17 17 17 13 13 20 20 13 13 19 19 2 2 16 16 16 16 41 41 1 1 8 8 19 19 42 42 20 20 43 43 21 21 45 45 26 26 47 1 1 1 1 1 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 9 9 10 10 10 10 10 10 10 10 10 10 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 26 26 26 26 28 28 28 14 14 14 21 21 13 13 13 6 6 15 15 15 15 15 15 24 24 24 24 27 27 24 24 27 27 9 21 21 29 29 11 11 29 29 29 29 30 30 30 30 31 31 30 30 31 31 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 26 26 26 26 25 25 25 25 25 25 25 25 28 28 28 28 29 29 29 13 17 18 8 26 14 15 16 27 27 13 32 33 13 32 33 7 44 7 44 7 46 5 44 6 46 29 1 26 10 28 31 31 9 28 9 28 12 48 12 48 12 49 10 48 11 49 1 17 18 1 17 18 1 17 18 5 32 33 5 32 33 5 32 33 19 20 19 20 19 20 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 2 22 2 22 23 41 23 41 25 42 25 42 25 43 25 43 28 45 28 45 3 23 3 23 3 22 3 22 29 47 29 47 9 10 9 70.4421 -169.401 -54.017 -26.6939 155.74 34.1128 -87.2131 152.7218 -178.7945 -0.3346 114.5565 -3.0063 -118.4724 -63.4879 178.9493 63.4832 0.4108 -178.7196 178.5825 -0.548 0.1612 -179.8438 -0.2889 178.8298 0.0731 -179.9218 1.5586 -178.6781 -1.181 179.3699 -0.7552 -179.9586 0.0334 179.1429 -0.7362 -0.8473 179.2736 -0.0199 179.8751 179.9712 -0.1339 -0.0373 179.9993 -0.0029 -179.8923 0.0267 179.9894 -71.448 176.8728 49.9616 49.11 -62.5693 170.5196 171.2112 59.532 -67.3791 -41.8807 73.9638 -167.3211 -165.3237 -49.4791 69.2359 74.6313 -169.5241 -50.8091 -33.3472 145.392 88.2505 -93.0103 -151.0386 27.7006 -60.4564 178.87 60.4592 59.0427 -61.6308 -180.0417 -173.0733 66.2531 -52.1577 -49.7627 72.693 -168.4159 -174.0679 -51.6122 67.2788 57.7009 -179.8434 -60.9524 -4.8685 176.9558 176.3107 -1.865 -177.7755 1.7325 1.0533 -179.4388 -177.0159 2.6079 1.2905 -179.0857 0.2841 179.6113 -179.2337 0.0936 177.4782 -2.8868 -0.0634 179.5715 179.7859 0.2042 0.1674 -179.4142 179.468 -0.9526 0.1334 179.7128 0.8206 -179.8839 -178.8108 0.4847 -0.4332 179.4348 -179.7517 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 426.3181063999997 AuxInfo=1/0/N:17,18,23,20,28,26,22,15,27,31,24,30,25,16,19,29,21,14,13,3,2,7,12,6,11,9,8,5,10,4,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,22.2,23.2,24.2,25.2,26.2,27.2/rA:49SFFONN2N2N2N2NN2N2CCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;;;s8;;s10;;s4;s1s13;s5s13;s13;s14;s14;s2s16;s16;s1s8;s19;s20;s5s7;s3s22s23;s21;s6s7;s26;s9s10s28;s10s12;s11s12;s15;s15;s17;s17;s17;s18;s18;s18;s4;s20;s22;s23;s24;s26;s27;s28;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.804278 0.000000 8.197626 4.731434 0.000000 3.162226 2.449944 6.212818 0.000000 4.507237 4.677484 6.312338 2.923848 0.000000 4.974111 4.386911 6.495088 2.681014 1.327080 0.000000 6.634376 6.222193 6.830726 4.810639 2.157711 2.287503 0.000000 2.677243 5.780410 9.454617 5.034899 7.052357 7.374130 9.202950 0.000000 3.955176 6.823980 10.298363 6.333978 8.341300 8.707095 10.497082 1.360020 0.000000 5.838711 8.803451 11.683053 8.440933 10.155243 10.700947 12.290257 3.593967 2.347633 0.000000 6.672380 9.786426 12.289205 9.392020 10.850799 11.517816 12.943823 4.722453 3.593391 1.344382 0.000000 7.933839 10.491631 13.344343 10.375631 12.267876 12.750503 14.413666 5.485518 4.131074 2.190279 2.287515 0.000000 2.840360 2.826059 5.620490 1.444059 2.569161 2.980867 4.624971 4.920037 6.149052 8.012365 8.809882 10.035826 0.000000 1.862791 3.371814 6.385104 2.431832 3.971768 4.478559 6.094390 3.489035 4.638979 6.427578 7.228495 8.455078 1.593585 0.000000 3.168959 4.267747 6.365450 2.406345 1.469535 2.420448 3.584879 5.708559 6.961420 8.706979 9.383892 10.830803 1.568170 2.639445 0.000000 4.241710 2.373636 4.079794 2.408638 3.071656 3.424699 4.694917 5.981784 7.086933 8.816341 9.563253 10.753085 1.540700 2.594861 2.571656 0.000000 2.714602 4.418105 6.317162 3.817573 4.584924 5.405882 6.580752 4.000274 4.866124 6.158310 6.708283 8.214498 2.601424 1.544166 3.209287 3.094019 0.000000 2.716978 2.878818 6.440772 2.911843 5.185340 5.421789 7.248353 3.081146 4.077309 5.985671 6.946179 7.805340 2.633561 1.538618 4.013662 3.180011 2.504143 0.000000 4.982116 1.340314 3.638019 2.739972 4.121457 4.096273 5.551051 6.286842 7.325933 9.131881 9.978067 10.916649 2.501894 3.301038 3.781238 1.370690 3.980638 3.249824 0.000000 5.026776 3.642312 3.638032 3.603843 3.164732 3.850359 4.422737 6.895188 7.936692 9.444958 10.037275 11.419114 2.498239 3.443037 2.858564 1.371073 3.377535 4.254695 2.415939 0.000000 1.780636 5.718513 9.004716 4.647334 6.184091 6.702032 8.322831 1.349358 2.335961 4.059249 4.915078 6.170846 4.238640 2.790369 4.771200 5.383542 3.053276 2.993609 5.964957 6.116332 0.000000 6.301594 2.363690 2.367970 4.096881 5.044578 5.025600 6.106932 7.477755 8.415581 10.077073 10.862446 11.772270 3.783144 4.538461 4.894294 2.373418 4.927526 4.398929 1.394951 2.789776 7.173465 0.000000 6.336831 4.129997 2.368049 4.718512 4.298472 4.827306 5.103114 7.995851 8.952142 10.361440 10.916654 12.239470 3.780639 4.642622 4.222216 2.373551 4.454325 5.185583 2.789710 1.394865 7.299661 2.415996 0.000000 5.626452 5.780678 6.523849 4.244763 1.342564 2.229485 1.312738 8.217501 9.472159 11.157002 11.750743 13.299985 3.743217 5.083164 2.516758 3.945272 5.411636 6.364876 5.031827 3.585655 7.247502 5.710796 4.488984 0.000000 6.883115 3.635645 1.339251 4.915588 5.117824 5.340190 5.908211 8.253635 9.168377 10.655190 11.304865 12.405817 4.281240 5.091802 5.071314 2.740543 5.126250 5.245554 2.416087 2.415978 7.766040 1.394974 1.394805 5.479757 0.000000 2.745007 6.709806 9.432319 5.687139 6.776268 7.499828 8.853229 2.398685 2.763344 3.633098 4.145379 5.823303 5.000262 3.548981 5.320073 6.021479 3.183285 3.950097 6.746970 6.497103 1.379763 7.849054 7.635152 7.672131 8.245914 0.000000 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4.499895 5.875756 3.541437 5.127120 6.665047 6.957924 5.932359 5.430084 6.125660 6.823250 6.394060 2.151143 7.002719 7.169223 0.000000 4.079991 7.094458 11.472662 5.395384 6.922355 6.541309 8.495653 2.798536 2.458521 2.469915 2.857917 4.674415 5.989355 5.474268 6.338583 7.403428 6.648499 5.430072 7.819611 8.576954 2.423865 9.201354 9.867255 8.085369 10.113909 1.394783 7.590452 0.000000 4.526555 6.406908 10.951051 4.815803 6.560969 6.165931 7.877206 2.338464 1.360894 1.415568 2.450654 3.622297 5.712524 5.505673 6.193497 7.027322 6.880781 5.353193 7.265805 8.299336 2.718777 8.612854 9.521399 7.568872 9.627152 2.403036 7.043977 1.423568 0.000000 6.864599 7.260759 11.892796 6.088293 7.879837 7.366528 8.613011 4.254372 2.887146 1.391244 2.294491 1.348558 7.318088 7.463087 7.880318 8.401471 8.959088 7.136173 8.326648 9.745023 5.097600 9.523745 10.815882 8.589733 10.683192 4.942442 7.859356 3.803685 2.541164 0.000000 8.001765 9.206441 13.894803 7.949855 9.618141 8.986871 10.469026 5.746063 4.469425 2.144228 1.356075 1.398804 9.048538 8.958976 9.512354 10.251860 10.360736 8.623912 10.267210 11.577098 6.199029 11.507745 12.717995 10.461462 12.653534 5.544703 9.567479 4.165699 3.500300 2.158652 0.000000 2.570977 5.118228 7.594568 2.780879 2.047406 2.421648 4.239342 3.533842 4.724519 6.820577 7.890648 8.713063 2.181080 2.704994 1.101151 3.516047 3.320329 4.111068 4.741887 4.009138 3.399820 5.977750 5.405591 3.391328 6.222147 4.562333 3.728197 5.547091 5.559826 7.430556 8.894463 0.000000 3.657704 5.059481 6.349190 3.403652 2.111118 3.177927 4.134443 4.962320 6.207833 8.427178 9.555201 10.266493 2.243847 2.941722 1.103607 2.811068 2.896401 4.401975 4.224057 2.672703 4.875956 5.183262 3.994868 2.967611 5.059286 6.115364 4.150830 7.181256 7.163867 8.949416 10.534397 1.779484 0.000000 2.867067 5.369830 6.839268 4.258414 4.224733 5.147014 6.363115 5.125327 6.492439 8.627905 9.614858 10.677394 2.912977 2.223315 2.811068 3.459261 1.104113 3.518734 4.690139 3.441217 4.582234 5.644231 4.629379 5.143928 5.589549 5.652147 6.294025 6.938454 7.242897 9.378784 10.742873 2.919019 2.295899 0.000000 3.748062 4.331408 5.490026 4.183461 4.831640 5.994281 6.761483 5.460363 6.768542 8.988680 10.070229 10.911766 2.879604 2.178501 3.537587 2.706521 1.103451 2.829191 3.579175 2.724703 5.191385 4.320457 3.618217 5.432853 4.309308 6.380788 6.978292 7.560029 7.668950 9.593111 11.110515 4.014552 3.181438 1.789569 0.000000 2.829680 5.281861 7.225565 4.714490 5.571001 6.452736 7.725387 5.088997 6.397341 8.398882 9.300986 10.478275 3.587095 2.189938 4.118962 4.062402 1.103664 2.729535 4.907473 4.367467 4.414417 5.849866 5.385775 6.488784 6.031154 5.327670 7.639002 6.615094 7.021900 9.222388 10.458656 4.120173 3.905444 1.786390 1.783665 0.000000 2.906880 4.055359 7.407186 3.992668 6.003249 6.747776 7.985222 3.814416 4.864420 6.731332 7.669256 8.654783 3.570503 2.180462 4.759059 4.138963 2.767808 1.103388 4.376281 5.101490 3.471353 5.462945 6.064478 6.867800 6.195978 4.367683 7.858116 5.338526 5.496767 7.444320 8.711934 4.730710 5.091749 3.762290 3.183243 2.495508 0.000000 3.160590 2.727102 6.944479 2.630976 5.154761 5.817088 6.869521 2.702879 3.612354 5.675156 6.821581 7.409348 2.824129 2.204156 4.232771 3.462327 3.514770 1.100581 3.436965 4.758550 3.043908 4.683824 5.741820 5.892096 5.680694 4.194178 6.768155 4.858294 4.558013 6.137975 7.703333 4.312117 4.887063 4.390208 3.831258 3.762790 1.801886 0.000000 3.851576 2.577765 5.682582 3.378126 5.433666 6.428392 7.163602 4.309636 5.343854 7.448837 8.580982 9.160865 2.909510 2.173243 4.368459 2.832182 2.785025 1.104454 2.739342 3.830702 4.440183 3.704051 4.580311 5.981032 4.502098 5.623115 7.333747 6.482055 6.303921 7.887291 9.474438 4.746381 4.668419 3.829958 2.622667 3.051202 1.786597 1.774903 0.000000 3.004718 3.257937 7.307190 1.039788 3.348470 3.663174 4.910141 1.570303 2.558368 4.896848 6.190080 6.588697 2.076991 2.618030 2.908371 3.297540 4.120786 2.935246 3.700577 4.572679 2.509714 5.088090 5.770432 4.201725 5.948367 3.848264 4.571366 4.362017 3.792675 5.241391 7.009167 2.855492 3.924904 4.499247 4.614095 4.759467 3.765599 2.375856 3.603009 0.000000 4.980062 4.630083 4.561198 4.042286 3.251296 4.608188 4.671661 6.142465 7.367453 9.691059 10.907227 11.421694 2.810156 3.540406 2.626102 2.178196 3.158338 4.627932 3.404237 1.093403 6.221878 3.899592 2.143066 3.346919 3.388263 7.559058 5.221567 8.609352 8.465586 10.076491 11.820066 3.593658 1.958748 2.909537 2.723388 4.201587 5.395942 5.243993 4.418131 4.852736 0.000000 7.368121 2.558540 2.665683 4.828533 6.197334 7.373622 6.719349 6.987782 7.677500 9.773588 11.118593 10.871352 4.789820 5.463460 5.986444 3.474370 5.944915 5.061749 2.175318 3.899223 7.723512 1.092690 3.448250 5.765441 2.182616 9.068413 7.575176 9.642125 8.957714 9.644108 11.649228 6.895032 6.225300 6.621387 5.220935 6.654789 5.954272 5.077698 4.185341 5.651962 4.992269 0.000000 7.242394 5.295198 2.660373 5.775897 5.255811 6.634941 5.925060 8.148195 9.273779 11.613997 12.902112 13.164714 4.797838 5.514155 4.975891 3.484812 5.050582 6.147946 3.899664 2.190297 8.395967 3.440163 1.092761 4.764127 2.173622 9.775633 6.888329 10.761578 10.475561 11.826544 13.712418 6.015009 4.421403 5.052088 4.181419 5.934720 6.922613 6.744458 5.521871 6.726141 2.482701 4.347965 0.000000 6.075605 4.602916 4.997844 3.670460 2.182185 3.313710 2.172126 6.087570 6.968632 9.169993 10.488119 10.511325 3.366977 4.879461 2.977335 2.932524 5.305118 5.824849 3.656829 2.721206 6.661208 4.122869 3.315844 1.084857 3.948293 8.021361 3.209370 8.728210 8.204708 9.224507 11.157479 3.963793 3.120355 5.123622 5.106744 6.406589 6.838960 5.930230 5.725443 4.605001 2.817624 4.998620 3.791121 0.000000 2.915270 7.341284 11.210517 5.590159 6.747316 6.560951 8.683740 3.417802 3.912056 4.631676 4.944784 6.847235 5.648164 4.731781 5.820431 7.085847 5.484266 4.955443 7.769337 8.035367 2.193493 9.140136 9.370326 8.052420 9.836464 1.092904 7.822102 2.173445 3.413997 5.926510 6.286745 4.926678 6.391988 5.643394 6.519313 5.231657 4.607617 4.830881 6.053800 4.700796 7.873986 9.743771 10.140951 8.620629 0.000000 6.821281 7.199582 9.133314 5.049885 3.198526 2.141167 2.186901 6.063023 6.409419 7.902265 8.997960 8.920871 5.484454 6.804208 4.528473 6.178963 7.643149 7.854306 6.927313 6.515592 6.678964 7.817057 7.459321 3.199446 8.033354 7.582447 1.086593 7.860256 7.278540 7.882518 9.495135 4.558033 5.150595 7.250839 8.013777 8.580294 8.726193 7.585984 8.288981 5.291094 6.296607 8.516665 7.936241 4.225828 8.248421 0.000000 4.976551 8.145962 12.547988 6.485816 7.932796 7.471738 9.475362 3.888679 3.427936 2.708806 2.515323 4.685051 7.060405 6.481034 7.356611 8.481588 7.577614 6.405006 8.896472 9.639787 3.440191 10.273184 10.937161 9.114254 11.191475 2.190482 8.505720 1.091604 2.183865 4.098627 3.869527 6.513376 8.167759 7.841737 8.519164 7.453986 6.205566 5.857106 7.459754 5.452019 9.642069 10.695738 11.821083 9.786275 2.558198 8.697795 0.000000 6.747231 6.482870 11.042415 5.436190 7.276530 6.840882 7.863216 4.009602 2.707513 2.182375 3.327635 2.184021 6.757081 7.080880 7.379201 7.721134 8.614654 6.753856 7.557090 9.067142 5.080136 8.697734 10.069823 7.858403 9.871515 5.227316 7.228139 4.295723 2.894473 1.085386 3.223508 7.061878 8.467895 9.054455 9.156093 8.981372 7.203711 5.719357 7.406961 4.703160 9.466170 8.780301 11.089065 8.445193 6.282459 7.292285 4.806424 0.000000 8.941836 10.270180 14.971581 9.029395 10.655289 9.979895 11.486000 6.785191 5.533632 3.193938 2.135746 2.191582 10.110004 9.975869 10.547604 11.327427 11.350086 9.626552 11.343620 12.649758 7.153160 12.580520 13.797707 11.510997 13.733265 6.378809 10.549046 4.984265 4.496607 3.204033 1.086587 9.894735 11.558550 11.722859 12.122253 11.402141 9.657011 8.721220 10.486760 8.080711 12.877715 12.706460 14.790444 12.224701 7.019882 10.424886 4.499927 4.239593 0.000000 0.2231556 0.0707823 0.0687623 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= 322 322 323 324 326 MxSgAt= 49 MxSgA2= 49. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 25651 NPrTT= 132032 LenC2= 20479 LenP2D= 61775. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 354 RedAO= T EigKep= 4.62D-04 NBF= 354 NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 354 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= 331 331 331 331 331 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1843.31903675142 -1842.84569172169 0.473345029729 -1843.40901654657 -0.563324824887 -1843.72229615633 -0.313279609754 -1843.71133365820 0.010962498128 -1843.74018821034 -0.028854552135 -1843.74765004327 -0.007461832931 -1843.74805198151 -0.000401938239 -1843.74811918887 -0.000067207359 -1843.74813637093 -0.000017182067 -1843.74807852044 0.000057850488 -1843.74808329361 -0.000004773162 -1843.74808181673 0.000001476877 -1843.74808688064 -0.000005063916 -1843.74808723758 -0.000000356930 -1843.74808725160 -0.000000014022 -1843.74808725223 -0.000000000632 -1843.74808725236 -0.000000000135 -1843.74808725245 -0.000000000086 -1843.74808725 19 1.838830407436e+03 -1.074550501592e+04 3.851943508160e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 398844 IEndB= 398844 NGot= 939524096 MDV= 939267563 LenX= 939267563 LenY= 939141806 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. 9.97884253e-01 -3.33251554e-03 2.40429145e+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 16 9 9 8 7 7 7 7 7 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 -0.013272603 -0.044391247 -0.010548037 0.011077095 0.007319168 -0.036065330 -0.024237493 0.038964700 0.008142633 -0.007929166 0.011815817 -0.010445131 0.072798562 0.030789308 0.030991332 -0.011412395 -0.004947766 -0.037661300 -0.043492465 -0.011376915 -0.000181533 0.006041570 0.003512740 -0.019053046 0.005486631 0.004105227 -0.018144965 -0.024011921 -0.002437190 -0.034110823 0.006005195 -0.004904674 0.038856345 0.030817487 0.012671764 -0.006164359 0.004450446 -0.011198256 -0.004477591 0.009102363 0.029169498 0.025853828 0.005057903 -0.009087205 0.002663909 0.041063674 -0.065310678 -0.012057188 -0.012279233 0.009484296 0.005770776 -0.013050522 0.011597449 -0.005484729 -0.026750395 0.027373081 0.021779156 -0.015949921 0.022763719 0.018417917 -0.009986437 -0.001538069 -0.010992107 -0.003129926 0.016090456 -0.014798815 -0.008912569 0.004687000 0.019285259 0.009958269 0.001481056 0.039581223 0.023420710 -0.038040021 -0.008965451 0.006152861 -0.005506614 0.022603192 -0.042370627 -0.008497851 -0.032244200 -0.006638658 -0.009266610 0.032153311 -0.005640073 -0.002313864 0.002916068 -0.015810866 0.001951162 -0.042229584 0.031851031 0.005781372 0.031921533 0.015104056 0.000278947 -0.003167990 0.000633398 0.001194553 0.004957368 0.000141807 -0.005297708 0.003530983 -0.006805954 0.006106053 0.000358644 0.007561886 -0.003247038 -0.002918005 0.006210014 -0.007277015 0.003365226 -0.000659622 -0.001441170 -0.001984759 -0.007418075 0.005208730 0.000653139 0.008013939 -0.015621124 -0.008246440 0.002005927 -0.006761367 0.000829313 -0.001006526 0.004429154 -0.004623967 -0.003557231 0.002387925 0.004581820 0.001668927 0.000052890 0.003791767 -0.004447264 -0.002209286 0.001654442 -0.003769851 -0.000781846 -0.002966288 0.008003524 0.002745330 0.000970050 -0.003725622 -0.001209954 -0.001370791 0.003638144 0.000702075 0.003273194 0.072798562 0.018255175 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1843.83334500399 -1843.83392425540 -0.000579251408 -1843.83392416762 0.000000087785 -1843.83392739549 -0.000003227873 -1843.83414500276 -0.000217607268 -1843.83415415815 -0.000009155394 -1843.83414846509 0.000005693060 -1843.83415499500 -0.000006529905 -1843.83415522615 -0.000000231154 -1843.83415522813 -0.000000001982 -1843.83415522842 -0.000000000294 -1843.83415522853 -0.000000000101 -1843.83415522856 -0.000000000032 -1843.83415523 13 1.836322441701e+03 -1.077232331599e+04 3.867449888602e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 398844 IEndB= 398844 NGot= 939524096 MDV= 939267563 LenX= 939267563 LenY= 939141806 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. (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 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V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.125959 -24.291569 -24.282552 -18.731340 -14.122460 -14.086367 -14.082840 -14.078729 -14.062791 -14.026620 -14.022850 -13.989602 -10.032845 -10.016134 -10.015155 -10.014474 -9.998052 -9.992984 -9.989215 -9.978437 -9.975882 -9.974753 -9.955600 -9.952689 -9.950574 -9.944207 -9.939350 -9.938549 -9.935231 -9.921390 -9.907551 -7.727157 -5.750621 -5.744610 -5.737156 -1.121209 -1.115198 -1.028613 -0.988284 -0.984243 -0.921882 -0.874796 -0.827424 -0.824502 -0.817943 -0.804325 -0.780964 -0.773424 -0.762968 -0.723702 -0.711291 -0.695658 -0.679058 -0.667653 -0.649605 -0.628531 -0.616102 -0.594050 -0.591038 -0.581084 -0.570817 -0.558556 -0.538326 -0.533294 -0.527999 -0.513146 -0.505820 -0.491228 -0.479869 -0.473735 -0.462044 -0.459760 -0.451906 -0.450834 -0.446155 -0.434898 -0.427918 -0.424268 -0.420580 -0.419034 -0.415963 -0.408791 -0.406973 -0.400902 -0.395347 -0.391252 -0.381593 -0.375014 -0.372872 -0.371622 -0.362399 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1.372701 1.402359 1.425623 1.444388 1.463735 1.511568 1.531994 1.841779 1.916426 1.987349 5.137836 5.155861 5.301052 7.504741 22.264496 22.272175 22.422932 22.441341 22.443716 22.462086 22.467578 22.480273 22.510724 22.524525 22.542225 22.594656 22.611956 22.629485 22.644762 22.655059 22.679116 22.683906 22.753273 31.388286 31.424614 31.437191 31.450457 31.472193 31.478500 31.501242 31.542512 41.638418 52.968997 53.007392 191.764525 121.095832 37.167786 37.167019 29.115671 22.043441 22.045786 22.046336 22.045257 22.047921 22.047181 22.048356 22.047470 15.955065 15.954925 15.956786 15.957341 15.961029 15.954689 15.960828 15.954311 15.954110 15.954199 15.954686 15.955581 15.953897 15.954136 15.952637 15.953967 15.954379 15.955492 15.955452 18.392565 17.451539 17.461746 17.471548 3.667809 3.655241 1.876005 1.955902 1.865530 2.362240 1.997832 2.068452 2.002113 1.669957 1.903390 1.751450 1.876764 1.953703 1.813281 1.815196 2.011929 1.732119 1.787505 1.401093 1.896025 1.766405 1.751897 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3.023247 2.938035 2.990812 2.996473 2.914113 2.763753 2.949320 2.714370 3.209478 2.912139 2.798753 2.827815 2.887654 2.887654 3.049711 2.787468 3.053873 2.798307 2.804622 3.059928 2.900605 2.923369 3.559596 3.501038 3.140562 3.213568 3.380557 3.733738 3.125188 3.538620 3.934574 3.631310 3.879358 3.246007 3.482610 4.136986 5.483560 6.329021 6.447068 13.846632 13.877857 13.877695 29.795581 57.407095 57.406047 57.397569 57.402149 57.403379 57.407761 57.406082 57.402907 57.407650 57.394479 57.407828 57.395823 57.382707 57.403094 57.392128 57.399754 57.390289 57.397961 57.385944 80.092950 80.092159 80.061401 80.087280 80.060634 80.051945 80.069379 80.047364 105.842396 135.435533 135.432164 495.361902 1.836322441701D+03 PT35663.800S Mon Jul 3 19:13:29 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 S F F O N N N N N 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 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0.03125 1.17442 0.81423 0.78720 0.43437 0.95568 0.81339 0.79965 0.08934 0.17892 0.10545 1.17445 0.81422 0.79349 0.45580 0.95835 0.80178 0.81269 0.12571 0.21370 0.12802 0.50550 0.21953 0.51710 0.26327 0.51099 0.25554 0.50706 0.23531 0.50757 0.24704 0.50850 0.26329 0.50698 0.22750 0.50878 0.24861 0.44060 0.14424 0.51726 0.24759 0.50263 0.21171 0.50900 0.22459 0.51183 0.20655 0.50924 0.21891 0.51211 0.22983 0.50377 0.19008 0.50331 0.18581 0.50967 0.21885 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 S F F O N N N N N 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 0.225132 -0.167131 -0.194016 -0.447585 -0.088725 -0.052427 -0.116331 -0.263035 -0.057156 -0.200872 -0.044400 -0.092025 0.255107 -0.182511 -0.475389 0.193984 -0.711407 -0.677897 0.273269 -0.279531 -0.134769 -0.530754 -0.447837 -0.139349 0.373525 -0.156466 -0.300021 -0.248137 0.247729 -0.152647 -0.278201 0.274970 0.219635 0.233478 0.257628 0.245390 0.228209 0.265523 0.242613 0.415160 0.235148 0.285669 0.266412 0.281619 0.271851 0.258055 0.306157 0.310874 0.271484 0.00000 9.04009866e-01 4.48134326e-01 3.32484931e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2978 1.1390 8.4509 8.8315 -183.6313 -194.7822 -192.4608 -6.9072 -2.1321 -4.6857 6.6601 -4.4908 -2.1693 -6.9072 -2.1321 -4.6857 27.2973 73.8157 85.5255 33.5636 -27.8924 146.6761 -38.2019 33.4178 2.9309 14.5975 -14271.8763 -3685.6621 -3441.0546 1315.2992 636.6606 1389.1029 -318.0333 888.9060 -410.7492 -3335.0454 -3347.9830 -1109.0059 -210.4106 187.8183 353.7628 0 -1843.8341552 5.033E-9 3.542E-5 4.9516551,-3.3388152,-1.6128398,-5.135357,-1.5851775,-3.4837 C01 [X(C19H18F2N8O1S1)] 0.9040099 0.4481343 3.3248493 @ 0.000020696 0.000049033 0.000014367 -0.000041478 0.000000636 0.000001159 -0.000000986 -0.000004430 -0.000006208 -0.000084014 0.000029163 -0.000000151 -0.000056161 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-0.000022631 0.000009905 -0.000001341 -0.000013381 0.000015526 0.000015496 -0.000017706 -0.000007394 -0.000009244 -0.000007258 0.000000137 -0.000007647 0.000011361 0.000014292 -0.000016727 0.000000176 0.000019508 0.000002683 -0.000006358 -0.000014487 0.000012912 -0.000018407 0.000000197 0.000016388 0.000042654 -0.000021415 -0.000060671 0.000006426 0.000008997 0.000004738 -0.000013085 0.000003718 -0.000010340 -0.000007392 0.000003657 -0.000000047 0.000002800 0.000022024 -0.000023377 0.000022315 -0.000004895 -0.000013367 -0.000002988 -0.000004431 0.000015249 -0.000005651 -0.000015323 0.000010121 -0.000000832 -0.000006615 0.000000526 0.000000368 -0.000002186 0.000001185 426.3181063999997 AuxInfo=1/0/N:17,18,23,20,28,26,22,15,27,31,24,30,25,16,19,29,21,14,13,3,2,7,12,6,11,9,8,5,10,4,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,22.2,23.2,24.2,25.2,26.2,27.2/rA:49SFFONN2N2N2N2NN2N2CCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;;;s8;;s10;;s4;s1s13;s5s13;s13;s14;s14;s2s16;s16;s1s8;s19;s20;s5s7;s3s22s23;s21;s6s7;s26;s9s10s28;s10s12;s11s12;s15;s15;s17;s17;s17;s18;s18;s18;s4;s20;s22;s23;s24;s26;s27;s28;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000127812 EM64L-G09RevD.01 3-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C19H18F2N8OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 426.3181063999997 0 1 AuxInfo=1/0/N:17,18,23,20,28,26,22,15,27,31,24,30,25,16,19,29,21,14,13,3,2,7,12,6,11,9,8,5,10,4,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,22.2,23.2,24.2,25.2,26.2,27.2/rA:49SFFONN2N2N2N2NN2N2CCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;;;s8;;s10;;s4;s1s13;s5s13;s13;s14;s14;s2s16;s16;s1s8;s19;s20;s5s7;s3s22s23;s21;s6s7;s26;s9s10s28;s10s12;s11s12;s15;s15;s17;s17;s17;s18;s18;s18;s4;s20;s22;s23;s24;s26;s27;s28;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14812.inp" -scrdir="/scratch/" chk=000127812-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000127812 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 32 19 19 16 14 14 14 14 14 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 31.9720718 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 0 1 1 0 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000218 0.000081 0.099659 0.024739 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.362054e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3224.7168226560 354 828 354 115 115 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 426.3181063999997 AuxInfo=1/0/N:17,18,23,20,28,26,22,15,27,31,24,30,25,16,19,29,21,14,13,3,2,7,12,6,11,9,8,5,10,4,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,22.2,23.2,24.2,25.2,26.2,27.2/rA:49SFFONN2N2N2N2NN2N2CCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;;;s8;;s10;;s4;s1s13;s5s13;s13;s14;s14;s2s16;s16;s1s8;s19;s20;s5s7;s3s22s23;s21;s6s7;s26;s9s10s28;s10s12;s11s12;s15;s15;s17;s17;s17;s18;s18;s18;s4;s20;s22;s23;s24;s26;s27;s28;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.239160 0.000000 8.484231 4.771049 0.000000 3.483723 2.649008 6.343592 0.000000 4.452565 4.865894 6.701596 2.773313 0.000000 4.775501 5.821746 8.037980 3.421508 1.404456 0.000000 6.621365 5.883516 7.042378 4.264021 2.244051 2.321005 0.000000 2.761091 4.471942 8.760538 2.606910 4.544071 4.515568 6.144548 0.000000 4.047763 5.145064 9.667753 3.544039 5.483486 5.235552 6.751226 1.367350 0.000000 5.939679 7.269445 11.911834 5.865826 7.611580 7.104541 8.660441 3.601852 2.343264 0.000000 6.814596 8.601301 13.258367 7.188104 8.829956 8.243670 9.916670 4.786182 3.648973 1.410182 0.000000 8.093420 8.531900 13.172825 7.433679 9.161099 8.568456 9.793686 5.557985 4.195813 2.239226 2.326485 0.000000 2.997206 3.014607 5.810184 1.434186 2.538086 3.560330 4.453376 3.377491 4.581581 6.916999 8.154706 8.665291 0.000000 1.992938 3.588326 6.532449 2.533944 3.904954 4.753958 5.984698 3.286451 4.610338 6.828546 7.924919 8.778487 1.603407 0.000000 3.219507 4.475577 6.539162 2.436993 1.464102 2.462485 3.683883 3.997274 5.184965 7.412394 8.580389 9.198281 1.573790 2.594501 0.000000 4.370232 2.471367 4.254792 2.392195 3.211705 4.496713 4.642455 4.719509 5.814461 8.151655 9.442105 9.744915 1.556176 2.561959 2.590973 0.000000 2.714244 4.612108 6.448022 3.900722 4.556978 5.539965 6.670517 4.744113 6.090571 8.245187 9.260776 10.260544 2.632930 1.547583 3.129608 3.065529 0.000000 2.856934 3.049028 6.583442 2.990992 5.112773 5.931875 6.996881 3.376640 4.481995 6.569986 7.656805 8.410952 2.616169 1.539032 3.972899 3.131428 2.541332 0.000000 5.279374 1.400536 3.688774 2.828820 4.290761 5.477393 5.324525 5.104642 5.994694 8.249389 9.581580 9.635406 2.615285 3.412796 3.884459 1.422523 4.073837 3.345298 0.000000 5.172531 3.714836 3.696131 3.666042 3.507996 4.907811 4.755786 5.967183 7.120371 9.463425 10.733471 11.090831 2.608041 3.449706 2.976014 1.422942 3.338611 4.229465 2.401415 0.000000 1.808358 5.281698 9.283912 3.420389 4.941539 4.925567 6.822376 1.365331 2.383607 4.132439 5.035950 6.299321 3.683472 3.089974 4.096679 5.129313 4.286861 3.362775 5.734491 6.223282 0.000000 6.604464 2.359397 2.412539 4.190492 5.298580 6.548891 5.983186 6.495788 7.329973 9.539320 10.883201 10.803240 3.925959 4.672117 5.026454 2.493737 5.054677 4.524849 1.408267 2.806618 7.132079 0.000000 6.515257 4.203118 2.422188 4.812262 4.682452 6.079704 5.485962 7.209607 8.298161 10.631663 11.933562 12.150608 3.922849 4.696152 4.351706 2.495316 4.462833 5.221067 2.806926 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3.612354 5.675155 6.821580 7.409347 2.824130 2.204156 4.232771 3.462327 3.514770 1.100581 3.436966 4.758551 3.043908 4.683825 5.741820 5.892097 5.680694 4.194178 6.768155 4.858294 4.558013 6.137975 7.703333 4.312117 4.887063 4.390209 3.831258 3.762790 1.801885 0.000000 3.851576 2.577766 5.682582 3.378126 5.433666 6.428392 7.163602 4.309636 5.343855 7.448837 8.580983 9.160866 2.909510 2.173244 4.368460 2.832182 2.785025 1.104454 2.739342 3.830702 4.440184 3.704050 4.580311 5.981033 4.502098 5.623116 7.333747 6.482056 6.303922 7.887292 9.474439 4.746381 4.668419 3.829958 2.622666 3.051203 1.786597 1.774904 0.000000 3.004718 3.257937 7.307190 1.039787 3.348470 3.663174 4.910141 1.570303 2.558368 4.896848 6.190080 6.588697 2.076991 2.618030 2.908370 3.297540 4.120785 2.935247 3.700576 4.572679 2.509714 5.088090 5.770432 4.201725 5.948367 3.848264 4.571366 4.362018 3.792675 5.241391 7.009167 2.855492 3.924904 4.499247 4.614094 4.759466 3.765599 2.375856 3.603010 0.000000 4.980062 4.630083 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10.475561 11.826543 13.712418 6.015009 4.421403 5.052088 4.181419 5.934720 6.922612 6.744458 5.521870 6.726141 2.482700 4.347965 0.000000 6.075605 4.602916 4.997843 3.670461 2.182186 3.313710 2.172127 6.087571 6.968633 9.169993 10.488119 10.511325 3.366977 4.879461 2.977335 2.932524 5.305118 5.824849 3.656828 2.721205 6.661208 4.122869 3.315844 1.084857 3.948293 8.021362 3.209370 8.728211 8.204709 9.224508 11.157480 3.963793 3.120355 5.123622 5.106743 6.406589 6.838959 5.930231 5.725443 4.605001 2.817624 4.998620 3.791120 0.000000 2.915269 7.341284 11.210516 5.590158 6.747316 6.560951 8.683739 3.417802 3.912056 4.631676 4.944784 6.847235 5.648163 4.731780 5.820430 7.085847 5.484265 4.955443 7.769337 8.035366 2.193492 9.140135 9.370326 8.052419 9.836463 1.092904 7.822102 2.173445 3.413997 5.926510 6.286745 4.926677 6.391988 5.643394 6.519312 5.231656 4.607617 4.830880 6.053800 4.700795 7.873986 9.743770 10.140950 8.620629 0.000000 6.821281 7.199582 9.133315 5.049885 3.198525 2.141167 2.186901 6.063023 6.409418 7.902264 8.997959 8.920870 5.484454 6.804208 4.528472 6.178963 7.643149 7.854306 6.927312 6.515592 6.678964 7.817057 7.459322 3.199446 8.033354 7.582447 1.086593 7.860256 7.278540 7.882518 9.495135 4.558033 5.150595 7.250839 8.013776 8.580294 8.726192 7.585984 8.288981 5.291094 6.296607 8.516664 7.936242 4.225829 8.248421 0.000000 4.976551 8.145962 12.547988 6.485816 7.932796 7.471738 9.475362 3.888679 3.427935 2.708805 2.515323 4.685051 7.060404 6.481033 7.356610 8.481588 7.577614 6.405006 8.896472 9.639787 3.440190 10.273183 10.937161 9.114254 11.191475 2.190481 8.505719 1.091603 2.183865 4.098626 3.869527 6.513375 8.167758 7.841737 8.519164 7.453986 6.205566 5.857106 7.459754 5.452019 9.642069 10.695737 11.821082 9.786275 2.558199 8.697795 0.000000 6.747231 6.482870 11.042415 5.436190 7.276531 6.840882 7.863216 4.009602 2.707513 2.182375 3.327635 2.184021 6.757082 7.080881 7.379201 7.721134 8.614654 6.753857 7.557090 9.067142 5.080136 8.697734 10.069823 7.858404 9.871515 5.227316 7.228140 4.295724 2.894473 1.085386 3.223509 7.061878 8.467895 9.054455 9.156093 8.981372 7.203711 5.719358 7.406962 4.703161 9.466171 8.780301 11.089066 8.445194 6.282459 7.292285 4.806424 0.000000 8.941837 10.270180 14.971581 9.029395 10.655290 9.979895 11.486000 6.785191 5.533632 3.193938 2.135746 2.191582 10.110004 9.975869 10.547603 11.327427 11.350086 9.626552 11.343620 12.649758 7.153160 12.580520 13.797707 11.510997 13.733265 6.378809 10.549046 4.984265 4.496607 3.204033 1.086586 9.894735 11.558550 11.722860 12.122253 11.402141 9.657011 8.721219 10.486761 8.080712 12.877716 12.706460 14.790444 12.224701 7.019883 10.424886 4.499927 4.239593 0.000000 C19H18F2N8OS 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 0 426.3181063999997 AuxInfo=1/0/N:17,18,23,20,28,26,22,15,27,31,24,30,25,16,19,29,21,14,13,3,2,7,12,6,11,9,8,5,10,4,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,22.2,23.2,24.2,25.2,26.2,27.2/rA:49SFFONN2N2N2N2NN2N2CCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;;;s8;;s10;;s4;s1s13;s5s13;s13;s14;s14;s2s16;s16;s1s8;s19;s20;s5s7;s3s22s23;s21;s6s7;s26;s9s10s28;s10s12;s11s12;s15;s15;s17;s17;s17;s18;s18;s18;s4;s20;s22;s23;s24;s26;s27;s28;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2231556 0.0707823 0.0687623 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= 25651 NPrTT= 132032 LenC2= 20479 LenP2D= 61775. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 354 RedAO= T EigKep= 4.62D-04 NBF= 354 NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 354 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= 331 331 331 331 331 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1843.42176311303 -1842.28682111232 1.134942000709 -1843.22731711721 -0.940496004891 -1843.42215329159 -0.194836174372 -1843.78825879441 -0.366105502823 -1843.81883025765 -0.030571463238 -1843.82744687349 -0.008616615846 -1843.83233336871 -0.004886495218 -1843.83319174317 -0.000858374456 -1843.83364348559 -0.000451742420 -1843.83376933555 -0.000125849960 -1843.83379425979 -0.000024924240 -1843.83379850065 -0.000004240863 -1843.83401648727 -0.000217986617 -1843.83402923580 -0.000012748535 -1843.83402607621 0.000003159588 -1843.83402962200 -0.000003545791 -1843.83402973356 -0.000000111557 -1843.83402973650 -0.000000002945 -1843.83402973681 -0.000000000304 -1843.83402973671 0.000000000100 -1843.83402973674 -0.000000000030 -1843.83402974 22 1.836323073759e+03 -1.077232432905e+04 3.867450402898e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 399424 IEndB= 399424 NGot= 939524096 MDV= 939266983 LenX= 939266983 LenY= 939141226 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523248 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= 680000000 NMat= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 2.75D-14 1.00D-09 XBig12= 8.63D+02 1.32D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 2.75D-14 1.00D-09 XBig12= 2.54D+02 2.46D+00. 147 vectors produced by pass 2 Test12= 2.75D-14 1.00D-09 XBig12= 1.07D+00 7.27D-02. 147 vectors produced by pass 3 Test12= 2.75D-14 1.00D-09 XBig12= 1.45D-03 3.32D-03. 125 vectors produced by pass 4 Test12= 2.75D-14 1.00D-09 XBig12= 3.02D-07 3.84D-05. 28 vectors produced by pass 5 Test12= 2.75D-14 1.00D-09 XBig12= 2.35D-11 3.25D-07. 3 vectors produced by pass 6 Test12= 2.75D-14 1.00D-09 XBig12= 4.64D-15 7.86D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 744 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 298.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 435.341 22.313 210.926 10.397 25.144 248.446 752.617 36.746 360.062 18.819 86.797 550.877 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11478.300S Mon Jul 3 20:02:04 2017 -88.12596 -24.29157 -24.28255 -18.73133 -14.12246 -14.08636 -14.08283 -14.07872 -14.06280 -14.02663 -14.02285 -13.98960 -10.03284 -10.01612 -10.01515 -10.01447 -9.99805 -9.99299 -9.98921 -9.97842 -9.97587 -9.97476 -9.95559 -9.95268 -9.95056 -9.94418 -9.93935 -9.93853 -9.93522 -9.92139 -9.90756 -7.72716 -5.75062 -5.74461 -5.73716 -1.12121 -1.11520 -1.02861 -0.98828 -0.98423 -0.92187 -0.87479 -0.82742 -0.82450 -0.81793 -0.80432 -0.78096 -0.77342 -0.76297 -0.72370 -0.71129 -0.69566 -0.67906 -0.66765 -0.64961 -0.62853 -0.61610 -0.59405 -0.59103 -0.58108 -0.57082 -0.55855 -0.53832 -0.53329 -0.52800 -0.51314 -0.50581 -0.49123 -0.47986 -0.47373 -0.46204 -0.45976 -0.45190 -0.45083 -0.44615 -0.43490 -0.42792 -0.42427 -0.42058 -0.41903 -0.41596 -0.40879 -0.40697 -0.40090 -0.39534 -0.39125 -0.38159 -0.37501 -0.37287 -0.37162 -0.36240 -0.35529 -0.34556 -0.34151 -0.33419 -0.33234 -0.32668 -0.32299 -0.32228 -0.32012 -0.30454 -0.30325 -0.28276 -0.27186 -0.26848 -0.26539 -0.25454 -0.24773 -0.24608 -0.24242 -0.23330 -0.23206 -0.22923 -0.21240 -0.20787 -0.13108 -0.11526 -0.07642 -0.06661 -0.05622 -0.03879 -0.03260 -0.02312 -0.01457 0.00992 0.01749 0.03379 0.04993 0.05522 0.05701 0.06520 0.07051 0.07315 0.08728 0.08899 0.09483 0.09750 0.10049 0.10911 0.11233 0.11552 0.11898 0.12350 0.12620 0.12947 0.13884 0.14132 0.14171 0.14217 0.14710 0.15132 0.16314 0.16474 0.16883 0.17638 0.17763 0.18174 0.18549 0.18871 0.19307 0.19869 0.20681 0.21457 0.21807 0.22171 0.23051 0.23606 0.23770 0.24285 0.25248 0.25564 0.25853 0.26736 0.26959 0.27516 0.28024 0.28075 0.28647 0.28883 0.29243 0.29580 0.30206 0.30567 0.31663 0.31825 0.31947 0.32363 0.32626 0.33108 0.33219 0.33737 0.33956 0.34175 0.34356 0.34408 0.35344 0.36463 0.37107 0.37283 0.37718 0.38193 0.38449 0.38891 0.38990 0.39537 0.39981 0.40063 0.40974 0.41837 0.42104 0.43298 0.43632 0.45104 0.45188 0.45873 0.47243 0.47437 0.47915 0.48553 0.49429 0.49796 0.50406 0.50553 0.51207 0.52175 0.52910 0.53532 0.53944 0.54067 0.54821 0.55229 0.56088 0.56338 0.57625 0.58045 0.58562 0.59185 0.59409 0.59742 0.60765 0.61395 0.62323 0.62516 0.63436 0.64581 0.65534 0.66785 0.67288 0.69185 0.70988 0.72341 0.72832 0.74410 0.75215 0.76135 0.76945 0.78655 0.80867 0.81900 0.82403 0.83779 0.84407 0.85838 0.86431 0.87574 0.88194 0.88699 0.89125 0.90775 0.91243 0.93161 0.93269 0.93504 0.95618 0.95962 0.96410 0.96814 0.98249 0.98634 0.99742 1.00713 1.02123 1.03972 1.04959 1.06424 1.07337 1.08527 1.09004 1.09623 1.12303 1.13829 1.14720 1.16029 1.16703 1.17684 1.19348 1.20664 1.22119 1.23193 1.24446 1.26574 1.28273 1.29504 1.31326 1.32257 1.33047 1.34753 1.36049 1.36514 1.37269 1.40238 1.42563 1.44442 1.46374 1.51157 1.53200 1.84177 1.91642 1.98738 5.13784 5.15585 5.30105 7.50474 22.26451 22.27218 22.42293 22.44134 22.44372 22.46209 22.46758 22.48028 22.51073 22.52454 22.54223 22.59466 22.61196 22.62948 22.64476 22.65506 22.67913 22.68391 22.75328 31.38829 31.42462 31.43719 31.45046 31.47219 31.47850 31.50124 31.54252 41.63843 52.96900 53.00739 191.76452 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 S F F O N N N N N 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 0.224994 -0.167168 -0.194022 -0.447650 -0.088719 -0.052483 -0.116284 -0.262958 -0.057119 -0.200819 -0.044381 -0.091956 0.254912 -0.182171 -0.475072 0.194118 -0.711359 -0.677879 0.273558 -0.279664 -0.134811 -0.530825 -0.447872 -0.139327 0.373502 -0.156474 -0.300035 -0.248150 0.247745 -0.152750 -0.278265 0.274902 0.219528 0.233445 0.257567 0.245376 0.228209 0.265481 0.242671 0.415106 0.235085 0.285652 0.266404 0.281498 0.271839 0.258069 0.306181 0.310876 0.271491 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 27 28 29 30 31 S F F O N N N N N N N N C C C C C C C C C C C C C C C C C C C 0.224994 -0.167168 -0.194022 -0.032543 -0.088719 -0.052483 -0.116284 -0.262958 -0.057119 -0.200819 -0.044381 -0.091956 0.254912 -0.182171 0.019358 0.194118 0.025029 0.058482 0.273558 -0.044578 -0.134811 -0.245172 -0.181467 0.142171 0.373502 0.115365 -0.041966 0.058031 0.247745 0.158126 -0.006774 0.00000 4.00071718e-01 -2.73176479e+00 -2.10953628e+00 4.35340625e+02 2.23127103e+01 2.10925677e+02 1.03974814e+01 2.51438677e+01 2.48446120e+02 -9.0124 -5.8004 -0.0022 -0.0016 -0.0011 3.1994 7.2578 26.1331 30.7511 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -5.3244 26.0637 30.7242 35.4348 42.1934 50.0392 53.5154 69.6380 76.8133 95.1035 100.4495 135.7231 156.6690 172.8124 180.3768 189.3250 196.4783 217.5189 219.9554 234.4611 252.4422 258.7131 282.7325 289.0484 303.6338 321.9629 325.3481 332.8407 348.4704 359.7669 384.5352 395.1922 409.9029 436.0168 452.3319 469.9209 475.0328 501.4392 511.9947 515.3200 538.3897 550.4541 585.1279 607.9215 629.8022 636.7025 645.8325 657.9017 667.5478 675.3968 711.6496 722.6228 737.2844 738.8136 759.5078 805.9821 810.7896 842.3025 844.1258 852.3869 853.3137 854.8968 861.6296 882.5081 909.3364 913.9559 915.7553 937.0768 937.7407 939.3369 942.2011 950.6278 981.9060 993.0046 994.3195 999.6486 1007.5403 1018.5442 1068.9965 1082.0115 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