Gaussian 09 GINC-KIMIK2072 CBGUSER 000149537 EM64L-G09RevD.01 28-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 437.1703999999997 0 1 AuxInfo=1/0/N:31,30,10,13,19,20,21,22,23,24,26,27,9,25,16,17,28,29,15,18,11,12,14,1,2,8,7,6,5,3,4/E:(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,26.1,27.2,29.1,30.1/rA:50ClClO1OO1NN2N1CCC3C3CC3C3C3C3C3C3C3C3C3C3C3C2C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s6;s9;;s7s11;s10;s3s6;s11s14;s11;s12;s4s5s13;s16;s16;s17;s17;s19;s20;s8s15;s21;s22;s1s23s24;s2s26s27;s4;s30;s9;s9;s10;s10;s13;s13;s19;s20;s21;s22;s23;s24;s26;s27;s30;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26862.inp" -scrdir="/scratch/" chk=000149537.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 000149537 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 35 35 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 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 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 3 3 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 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 3 4 4 5 6 6 6 7 8 9 9 9 10 10 10 11 11 11 12 13 13 13 14 15 16 16 17 17 19 19 20 20 21 21 22 22 23 23 24 24 26 26 27 27 30 30 30 31 31 31 28 29 14 18 30 18 7 9 14 12 25 10 32 33 13 34 35 12 15 16 17 18 36 37 15 25 19 20 21 22 23 38 24 39 26 40 27 41 28 42 28 43 29 44 29 45 31 46 47 48 49 50 1.7209 1.7206 1.2326 1.366 1.4313 1.2234 1.359 1.4538 1.3854 1.2912 1.1601 1.5277 1.0966 1.0955 1.5305 1.0968 1.0968 1.4898 1.3437 1.4755 1.4759 1.5127 1.0952 1.0959 1.4946 1.4288 1.393 1.3928 1.3905 1.3905 1.3949 1.0873 1.3949 1.0872 1.3948 1.0868 1.3949 1.0867 1.3948 1.087 1.3949 1.087 1.3948 1.087 1.3949 1.0869 1.5138 1.0956 1.0957 1.0935 1.0949 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 7 7 9 6 6 6 6 10 10 32 9 9 9 13 13 34 12 12 15 7 7 11 10 10 10 18 18 36 3 3 6 11 11 14 11 11 19 12 12 21 4 4 5 16 16 23 16 16 24 17 17 26 17 17 27 19 19 28 20 20 28 21 21 29 22 22 29 1 1 23 2 2 26 4 4 4 31 31 46 30 30 30 48 48 49 4 6 6 6 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 30 9 14 14 12 10 32 33 32 33 33 13 34 35 34 35 35 15 16 16 11 17 17 18 36 37 36 37 37 6 15 15 14 25 25 19 20 20 21 22 22 5 13 13 23 38 38 24 39 39 26 40 40 27 41 41 28 42 42 28 43 43 29 44 44 29 45 45 23 24 24 26 27 27 31 46 47 46 47 47 48 49 50 49 50 50 115.5089 114.5638 123.7058 121.7262 117.9451 112.622 108.4042 108.8209 108.3618 111.9558 106.4307 113.8047 109.6463 108.4784 108.521 109.312 106.8509 115.3513 122.3586 122.2648 125.8113 116.9708 117.2175 113.1932 109.958 109.3113 109.6531 107.284 107.2361 123.7749 119.2164 117.0078 120.1591 121.9939 117.8433 119.8517 119.8611 120.2872 119.6686 119.6998 120.6316 125.8512 108.9803 125.1516 119.8544 120.9614 119.1842 119.8552 120.9708 119.174 119.6843 120.8448 119.4708 119.6759 120.8647 119.4593 119.9985 119.1871 120.8144 119.9992 119.1938 120.807 120.0072 119.1815 120.8112 120.0118 119.1869 120.8013 119.9952 119.9993 120.0054 119.9976 120.0132 119.9892 109.0116 109.4436 109.4514 109.7465 109.735 109.4382 110.9364 110.6491 110.6198 108.8802 108.7407 106.9003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A87 A88 8 8 25 25 15 15 1 1 -1 -2 180.0069 estimate D2E/DX2|estimate D2E/DX2 180.0077 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 30 30 18 18 18 9 14 7 7 7 14 14 14 7 7 9 9 6 6 6 6 6 32 32 32 33 33 33 9 9 9 34 34 34 35 35 35 15 15 16 16 12 12 16 16 12 12 15 15 7 7 11 11 10 10 36 36 37 37 3 3 6 6 11 11 20 20 11 11 19 19 12 12 22 22 12 12 21 21 16 16 38 38 16 16 39 39 17 17 40 40 17 17 41 41 19 19 42 42 20 20 43 43 21 21 44 44 22 22 45 45 4 4 4 46 46 46 47 47 47 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 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 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 30 30 30 30 30 30 30 30 30 18 18 30 30 30 7 7 9 9 9 9 9 9 14 14 14 14 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 31 31 31 31 31 31 31 31 31 5 13 31 46 47 12 12 10 32 33 10 32 33 3 15 3 15 11 17 13 34 35 13 34 35 13 34 35 18 36 37 18 36 37 18 36 37 7 17 7 17 14 25 14 25 19 20 19 20 21 22 21 22 4 5 4 5 4 5 11 25 11 25 23 38 23 38 24 39 24 39 26 40 26 40 27 41 27 41 28 42 28 42 28 43 28 43 29 44 29 44 29 45 29 45 1 24 1 24 1 23 1 23 2 27 2 27 2 26 2 26 48 49 50 48 49 50 48 49 50 -0.0003 -178.5626 -179.9961 59.9645 -59.966 179.6043 0.3341 -89.287 150.8238 35.4609 89.9992 -29.89 -145.2529 178.955 -1.3771 -0.2646 179.4033 0.906 -179.3502 61.0953 -60.6496 -176.9983 -178.9911 59.2641 -57.0846 -61.9172 176.338 59.9893 58.4606 -64.5549 177.9749 -179.1729 57.8116 -59.6585 -62.9835 174.001 56.5309 -0.9455 179.3113 177.263 -2.4802 -0.2048 179.0892 -178.4152 0.8789 91.9492 -88.0775 -89.9656 90.0078 90.248 -89.7662 -89.9856 90.0002 -154.3263 27.0989 -31.1424 150.2828 85.0025 -93.5723 -179.0541 1.6231 1.2622 -178.0606 179.9734 -0.0676 0.0002 179.9591 -179.9625 0.024 0.0108 179.9973 179.981 -0.1466 -0.0046 179.8678 -179.9798 0.093 0.0058 -179.9214 -0.0114 179.9673 -179.9711 0.0077 -0.0104 -179.9905 -179.9972 0.0227 -0.0001 179.9284 -179.8743 0.0542 -0.0022 -179.9931 179.926 -0.0649 179.9934 0.0118 0.015 -179.9667 -179.9825 -0.0008 -0.0027 179.979 179.9807 0.0036 0.0534 -179.9237 -179.9795 -0.0024 0.0112 179.9883 -179.3016 -58.3421 59.9345 -59.4494 61.5101 179.7867 60.8436 -178.197 -59.9203 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 270 300 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 27028 NPrTT= 137209 LenC2= 22020 LenP2D= 66539. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 364 RedAO= T EigKep= 5.66D-04 NBF= 364 NBsUse= 364 1.00D-06 EigRej= -1.00D+00 NBFU= 364 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00183 0.00250 0.00377 0.00508 0.00570 0.00695 0.00893 0.01124 0.01422 0.01627 0.01719 0.01851 0.01887 0.02012 0.02096 0.02140 0.02152 0.02156 0.02157 0.02157 0.02158 0.02158 0.02159 0.02164 0.02168 0.02172 0.02181 0.02186 0.02205 0.02238 0.02249 0.02448 0.02533 0.03364 0.03540 0.04002 0.04249 0.04408 0.04842 0.05162 0.05434 0.05458 0.05582 0.05659 0.05795 0.06940 0.07243 0.08530 0.08626 0.09463 0.09571 0.11302 0.12535 0.12850 0.13176 0.13691 0.15826 0.15921 0.15938 0.15947 0.15996 0.15998 0.16003 0.16013 0.16019 0.16113 0.16168 0.17558 0.21174 0.21989 0.22033 0.22323 0.22418 0.22526 0.22668 0.23133 0.23665 0.23877 0.24385 0.24760 0.24887 0.24962 0.24995 0.25004 0.25061 0.25140 0.25230 0.25497 0.26335 0.27050 0.28001 0.29643 0.29937 0.30951 0.31056 0.31788 0.33138 0.33483 0.34033 0.34051 0.34083 0.34124 0.34153 0.34167 0.34202 0.34262 0.34284 0.34370 0.34459 0.35045 0.35069 0.35113 0.35147 0.35163 0.35166 0.35170 0.35195 0.35412 0.36503 0.37309 0.37932 0.39391 0.41191 0.42302 0.42307 0.42709 0.42834 0.43377 0.46244 0.46417 0.46509 0.46549 0.46751 0.46767 0.47165 0.47586 0.49391 0.51890 0.54860 0.57718 0.67461 0.87649 0.93219 1.24815 RFO step: Lambda=-2.48468322D-08. 1 2 3 0.00117815 0.00000114 0.00000000 0.00000047 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 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 3.43611 3.44210 2.38915 2.64099 2.83366 2.36737 2.57526 2.80821 2.70897 2.55727 2.25977 2.92251 2.08217 2.07965 2.91491 2.08770 2.08883 2.75142 2.65955 2.82092 2.82238 2.87549 2.08606 2.09409 2.78612 2.71225 2.68635 2.68297 2.68482 2.68375 2.66285 2.06823 2.66588 2.06882 2.66542 2.06989 2.66574 2.06713 2.66363 2.06629 2.66103 2.06611 2.66172 2.06721 2.66129 2.06639 2.88185 2.08722 2.08827 2.08835 2.08467 2.08624 2.02513 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0.00009 0.00015 0.00008 0.00015 -0.00007 -0.00001 -0.00005 0.00000 -0.00005 0.00000 0.00004 0.00008 -0.00001 -0.00003 0.00010 0.00007 -0.00003 -0.00010 -0.00010 -0.00017 -0.00002 -0.00003 -0.00007 -0.00008 0.00005 0.00000 0.00000 -0.00005 -0.00002 0.00003 0.00001 0.00006 -0.00002 -0.00004 0.00005 0.00003 0.00005 0.00007 0.00005 0.00008 -0.00023 -0.00024 -0.00023 -0.00027 -0.00028 -0.00028 -0.00025 -0.00026 -0.00025 3.43608 3.44208 2.38917 2.64093 2.83367 2.36738 2.57523 2.80819 2.70889 2.55730 2.25976 2.92244 2.08220 2.07966 2.91501 2.08768 2.08882 2.75139 2.65953 2.82096 2.82232 2.87552 2.08602 2.09410 2.78613 2.71224 2.68630 2.68296 2.68487 2.68373 2.66287 2.06823 2.66588 2.06882 2.66538 2.06989 2.66577 2.06713 2.66362 2.06629 2.66105 2.06612 2.66175 2.06721 2.66126 2.06639 2.88185 2.08722 2.08826 2.08834 2.08467 2.08624 2.02510 2.01734 2.19646 2.06937 2.08286 1.96155 1.86981 1.86654 1.90800 1.93440 1.92218 1.99145 1.90790 1.86309 1.91407 1.90769 1.87572 2.04895 2.12444 2.10813 2.12840 1.98063 2.17396 1.96806 1.95878 1.90913 1.89818 1.87491 1.84919 2.10765 2.20102 1.97426 2.13435 2.13803 2.00932 2.09626 2.11236 2.07413 2.08132 2.12648 2.07391 2.14620 1.93604 2.20076 2.10968 2.09458 2.07887 2.11006 2.09767 2.07538 2.10922 2.08608 2.08788 2.10999 2.10075 2.07234 2.07402 2.10570 2.10347 2.07361 2.10438 2.10517 2.07500 2.10802 2.10017 2.07442 2.10517 2.10358 2.07811 2.08034 2.12473 2.07941 2.08008 2.12370 1.86510 1.89061 1.88391 1.96533 1.96837 1.88747 1.91598 1.93715 1.94104 1.89093 1.89003 1.88728 3.16675 3.14017 0.03346 -3.08864 3.00726 0.88553 -1.15430 3.11459 -0.02203 -1.65847 2.52869 0.46810 1.47853 -0.61749 -2.67808 -3.12842 0.03587 0.01828 -3.10062 -0.02082 3.10103 1.06830 -1.08186 -3.10567 -3.14113 0.99190 -1.03192 -1.01920 3.11383 1.09002 1.08970 -1.06131 -3.10845 -3.04668 1.08549 -0.96164 -0.99452 3.13766 1.09053 0.04461 -3.07500 -3.03531 0.12827 -0.02817 -3.10833 3.05236 -0.02780 0.90642 -2.26700 -2.17144 0.93833 0.70152 -2.38102 -2.46042 0.74023 -2.80328 0.35855 -0.61893 2.54290 1.37517 -1.74619 -3.12615 -0.04178 -0.00870 3.07567 3.10770 -0.02244 -0.00276 -3.13290 -3.12157 0.03297 -0.01141 -3.14005 -3.10078 0.03677 -0.01645 3.12110 3.09495 -0.03070 0.01217 -3.11348 0.01353 -3.12879 -3.13941 0.00146 0.01431 -3.13464 -3.14006 -0.00583 0.00769 -3.13224 -3.12986 0.01340 0.00074 -3.13490 3.12664 -0.00900 3.13146 -0.01061 -0.00940 3.13171 3.13793 -0.00318 0.00371 -3.13740 -3.13784 0.00572 0.00210 -3.13752 3.13366 -0.00990 -0.01388 3.12575 3.12263 -1.07060 1.03132 -1.08677 1.00319 3.10511 1.05531 -3.13792 -1.03600 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000007 0.006092 0.001178 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.097057e-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 1 2 3 4 4 5 6 6 6 7 8 9 9 9 10 10 10 11 11 11 12 13 13 13 14 15 16 16 17 17 19 19 20 20 21 21 22 22 23 23 24 24 26 26 27 27 30 30 30 31 31 31 28 29 14 18 30 18 7 9 14 12 25 10 32 33 13 34 35 12 15 16 17 18 36 37 15 25 19 20 21 22 23 38 24 39 26 40 27 41 28 42 28 43 29 44 29 45 31 46 47 48 49 50 1.8183 1.8215 1.2643 1.3975 1.4995 1.2528 1.3628 1.486 1.4335 1.3532 1.1958 1.5465 1.1018 1.1005 1.5425 1.1048 1.1054 1.456 1.4074 1.4928 1.4935 1.5216 1.1039 1.1081 1.4743 1.4353 1.4216 1.4198 1.4207 1.4202 1.4091 1.0945 1.4107 1.0948 1.4105 1.0953 1.4107 1.0939 1.4095 1.0934 1.4082 1.0933 1.4085 1.0939 1.4083 1.0935 1.525 1.1045 1.1051 1.1051 1.1032 1.104 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 7 7 9 6 6 6 6 10 10 32 9 9 9 13 13 34 12 12 15 7 7 11 10 10 10 18 18 36 3 3 6 11 11 14 11 11 19 12 12 21 4 4 5 16 16 23 16 16 24 17 17 26 17 17 27 19 19 28 20 20 28 21 21 29 22 22 29 1 1 23 2 2 26 4 4 4 31 31 46 30 30 30 48 48 49 4 6 6 6 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 30 9 14 14 12 10 32 33 32 33 33 13 34 35 34 35 35 15 16 16 11 17 17 18 36 37 36 37 37 6 15 15 14 25 25 19 20 20 21 22 22 5 13 13 23 38 38 24 39 39 26 40 40 27 41 41 28 42 42 28 43 43 29 44 44 29 45 45 23 24 24 26 27 27 31 46 47 46 47 47 48 49 50 49 50 50 116.0314 115.5865 125.8454 118.5675 119.34 112.3905 107.1253 106.9497 109.3186 110.8289 110.1385 114.1018 109.3177 106.7451 109.6665 109.3049 107.4684 117.3935 121.7173 120.7931 121.9507 113.4807 124.5579 112.7653 112.2218 109.396 108.7517 107.4304 105.9438 120.7593 126.109 113.1172 122.291 122.5021 115.1213 120.1064 121.0331 118.836 119.2522 121.8346 118.8287 122.9672 110.9235 126.0989 120.8772 120.0104 119.1092 120.8996 120.1886 118.9077 120.8478 119.5282 119.6236 120.8931 120.3606 118.7402 118.8323 120.648 120.5197 118.8085 120.5716 120.6185 118.888 120.7811 120.3308 118.8544 120.6204 120.5243 119.0659 119.1958 121.7383 119.1411 119.1782 121.6807 106.8635 108.3253 107.9392 112.6055 112.7779 108.1436 109.7791 110.9897 111.2131 108.3425 108.2899 108.1337 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A87 8 25 15 1 -1 181.4444 -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 30 30 18 18 18 9 14 7 7 7 14 14 14 7 7 9 9 6 6 6 6 6 32 32 32 33 33 33 9 9 9 34 34 34 35 35 35 15 15 16 16 12 12 16 16 12 12 15 15 7 7 11 11 10 10 36 36 37 37 3 3 6 6 11 11 20 20 11 11 19 19 12 12 22 22 12 12 21 21 16 16 38 38 16 16 39 39 17 17 40 40 17 17 41 41 19 19 42 42 20 20 43 43 21 21 44 44 22 22 45 45 4 4 4 46 46 46 47 47 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 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 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 30 30 30 30 30 30 30 30 18 18 30 30 30 7 7 9 9 9 9 9 9 14 14 14 14 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 31 31 31 31 31 31 31 31 5 13 31 46 47 12 12 10 32 33 10 32 33 3 15 3 15 11 17 13 34 35 13 34 35 13 34 35 18 36 37 18 36 37 18 36 37 7 17 7 17 14 25 14 25 19 20 19 20 21 22 21 22 4 5 4 5 4 5 11 25 11 25 23 38 23 38 24 39 24 39 26 40 26 40 27 41 27 41 28 42 28 42 28 43 28 43 29 44 29 44 29 45 29 45 1 24 1 24 1 23 1 23 2 27 2 27 2 26 2 26 48 49 50 48 49 50 48 49 1.9138 -176.9785 172.2817 50.7137 -66.16 178.4442 -1.2701 -94.959 144.9527 26.884 84.7773 -35.311 -153.3797 -179.2407 2.0613 1.0527 -177.6453 -1.1897 177.6732 61.192 -62.0037 -177.9572 -179.9987 56.8056 -59.1479 -58.4173 178.387 62.4335 62.4092 -60.8234 -178.1089 -174.5845 62.1829 -55.1026 -57.0064 179.761 62.4755 2.5581 -176.1755 -173.9032 7.3632 -1.6172 -178.0894 174.8786 -1.5936 51.9178 -129.9026 -124.4245 53.7551 40.205 -136.4123 -140.9666 42.4162 -160.6903 20.4599 -35.5486 145.6016 78.6965 -100.1533 -179.1139 -2.3997 -0.4987 176.2154 178.057 -1.2818 -0.1624 -179.5012 -178.8533 1.8946 -0.6509 -179.9031 -177.6666 2.0981 -0.9469 178.8178 177.3312 -1.7582 0.7001 -178.3893 0.7783 -179.2662 -179.877 0.0785 0.8206 -179.6 -179.9178 -0.3384 0.4425 -179.4584 -179.322 0.7771 0.0437 -179.6149 179.1476 -0.511 179.417 -0.6077 -0.5386 179.4367 179.7912 -0.184 0.212 -179.7632 -179.7835 0.3304 0.1178 -179.7684 179.5427 -0.5711 -0.7983 179.0878 178.9264 -61.3272 59.1036 -62.2514 57.495 177.9258 60.4788 -179.7748 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 437.1703999999997 AuxInfo=1/0/N:31,30,10,13,19,20,21,22,23,24,26,27,9,25,16,17,28,29,15,18,11,12,14,1,2,8,7,6,5,3,4/E:(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,26.1,27.2,29.1,30.1/rA:50ClClO1OO1NN2N1CCC3C3CC3C3C3C3C3C3C3C3C3C3C3C2C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s6;s9;;s7s11;s10;s3s6;s11s14;s11;s12;s4s5s13;s16;s16;s17;s17;s19;s20;s8s15;s21;s22;s1s23s24;s2s26s27;s4;s30;s9;s9;s10;s10;s13;s13;s19;s20;s21;s22;s23;s24;s26;s27;s30;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.434428 0.000000 9.087401 9.942448 0.000000 10.567835 6.664248 6.346306 0.000000 11.934254 8.379043 5.992769 2.306508 0.000000 8.777177 8.008513 2.310290 4.264933 4.119993 0.000000 8.177765 6.663369 3.553031 3.558871 3.949716 1.359039 0.000000 6.565063 10.048083 3.521224 8.598305 8.930747 4.849690 5.412058 0.000000 10.224544 8.865468 2.843098 4.083287 3.210451 1.453802 2.367111 6.010890 0.000000 10.926323 9.337857 3.516760 3.670862 2.902688 2.481096 3.204074 6.683886 1.527659 0.000000 5.982064 6.789253 3.561801 5.647696 6.391778 2.799867 2.477465 3.491998 4.252151 5.040678 0.000000 6.895593 5.977500 3.965501 4.315442 5.125983 2.271314 1.291201 4.877399 3.558481 4.337691 1.489807 0.000000 10.673009 8.373393 4.575393 2.344844 2.432278 3.043001 3.142770 7.284912 2.561917 1.530465 5.095239 4.150583 0.000000 8.263439 8.710184 1.232588 5.499187 5.440049 1.385444 2.419951 3.542591 2.480189 3.324124 2.461127 2.732985 4.059403 0.000000 6.794711 8.103567 2.356158 6.104446 6.486226 2.456398 2.825638 2.588857 3.820542 4.613521 1.343672 2.395663 5.028119 1.494590 0.000000 4.506534 6.457710 4.824828 6.702455 7.697792 4.272966 3.803764 3.629187 5.723387 6.476021 1.475529 2.598036 6.403513 3.841553 2.469702 0.000000 6.543256 4.501611 5.441144 4.283327 5.520672 3.616144 2.360939 6.016772 4.722019 5.390288 2.531618 1.475889 4.862316 4.208722 3.727285 2.955817 0.000000 11.079985 7.756675 5.582974 1.365962 1.223383 3.646145 3.342887 8.275332 3.062161 2.540518 5.650816 4.406841 1.512723 4.919915 5.824170 6.905424 4.778755 0.000000 3.999831 6.524477 5.590976 7.046348 8.337363 5.133011 4.645153 4.062853 6.555360 7.047882 2.482692 3.456231 6.788788 4.679125 3.328521 1.392984 3.586780 7.400162 0.000000 3.999962 6.530010 5.583805 7.639898 8.498544 5.088041 4.595421 4.083636 6.500981 7.461107 2.482636 3.426367 7.482563 4.660858 3.328805 1.392782 3.567347 7.832157 2.416028 0.000000 6.639181 3.999642 6.234735 4.048392 5.785015 4.438217 3.218306 6.706532 5.451029 5.774477 3.363267 2.478616 4.920346 5.035675 4.539656 3.569557 1.390540 4.859084 3.676340 4.386526 0.000000 6.559508 3.999948 6.260382 5.093783 6.108372 4.443386 3.215029 6.701163 5.456436 6.341995 3.363748 2.478934 5.912675 5.052459 4.547952 3.533300 1.390454 5.581283 4.355351 3.609599 2.416038 0.000000 2.703076 6.660518 6.870859 8.240638 9.635825 6.491226 5.949192 4.833721 7.923755 8.440287 3.763029 4.708297 8.139352 6.004693 4.590807 2.412598 4.583319 8.694609 1.394891 2.789795 4.561719 5.100653 0.000000 2.703202 6.666148 6.864962 8.753674 9.775705 6.455740 5.910502 4.851031 7.878849 8.788297 3.762987 4.686482 8.726443 5.990435 4.590956 2.412457 4.568252 9.065202 2.789726 1.394919 5.151371 4.480887 2.415951 0.000000 6.543419 9.137256 2.770113 7.472854 7.823921 3.745255 4.252725 1.160060 4.982392 5.704089 2.425136 3.747439 6.241908 2.504000 1.428796 2.888663 4.954509 7.165041 3.523757 3.537052 5.692112 5.691552 4.547642 4.557825 0.000000 6.747132 2.702960 7.610179 4.696265 6.585280 5.753791 4.469391 7.913918 6.689231 6.996268 4.603774 3.758588 6.016462 6.400319 5.851300 4.532379 2.408312 5.724178 4.506200 5.108499 1.394779 2.789764 5.062841 5.605801 6.946198 0.000000 6.668703 2.703212 7.631260 5.622399 6.871090 5.757825 4.467061 7.909408 6.693691 7.471565 4.604142 3.758810 6.851815 6.413581 5.857774 4.503876 2.408220 6.348699 5.075317 4.459228 2.789593 1.394878 5.553283 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5.455309 3.045900 4.495947 3.819048 6.551399 0.000000 5.628850 4.954374 6.336008 6.900109 7.644495 4.903981 3.922667 5.998832 6.191831 7.208373 2.969094 2.780133 7.022748 5.140133 4.223429 2.706890 2.187209 7.099627 3.150843 3.112943 3.443031 1.093878 3.859038 3.816756 5.091123 3.922722 2.161122 4.126182 3.413486 7.441423 7.723400 6.740215 6.112047 7.523417 8.135291 6.239577 7.978511 3.531577 3.465571 4.351310 0.000000 2.920845 6.662867 8.063124 8.299219 9.881374 7.217986 6.482999 6.345526 8.600585 8.924368 4.703678 5.230377 8.328972 7.021216 5.744188 3.455059 4.909746 8.858084 2.179924 3.923050 5.514807 4.650131 1.093433 3.449277 5.921336 5.838821 5.030099 2.178934 5.600107 9.130137 8.837337 9.283317 8.913424 8.836544 10.014090 7.237336 8.836184 2.498985 5.017738 6.067815 4.612543 0.000000 2.924321 8.778215 7.408441 10.382413 11.156470 7.366865 7.061437 4.702896 8.829617 9.669631 4.714197 5.849668 9.759529 6.642991 5.209098 3.454248 6.101700 10.425509 3.923415 2.180485 7.392361 5.445697 3.450097 1.093341 4.747888 8.019417 6.261503 2.178667 7.505052 11.301171 11.518847 9.051975 9.243454 9.465758 10.703974 8.848861 10.508319 5.017831 2.496090 8.062159 4.545907 4.349306 0.000000 8.964738 2.920446 8.451903 4.194522 5.831884 6.208808 4.903083 9.476752 6.761550 7.060753 5.934700 4.696276 5.993224 7.283763 7.086648 6.260034 3.456474 5.249243 5.771317 7.435244 2.182970 3.922928 6.583799 8.083246 8.366186 1.093921 3.447296 7.689655 2.176416 3.893657 3.407214 7.780296 6.252714 7.774397 7.719886 5.429940 6.645930 5.025377 8.020517 2.511795 5.016544 6.572671 9.055699 0.000000 6.328442 2.924537 8.658615 7.611913 8.656812 6.912903 5.692810 8.412572 8.018305 8.930399 5.270292 4.724826 8.442941 7.424471 6.610826 4.861229 3.454987 8.160934 4.690883 5.269928 3.923194 2.181056 4.957810 5.497845 7.522745 3.448220 1.093484 5.340447 2.177909 7.727862 7.650891 8.706760 7.694399 9.413570 9.783570 7.679665 9.348793 4.811550 5.773654 5.018426 2.493674 5.268835 6.138711 4.346197 0.000000 12.757690 7.702114 8.182248 2.123659 2.605005 6.190498 5.640173 10.722509 5.609259 5.159889 7.833835 6.532584 4.067411 7.535395 8.243163 8.895544 6.345310 2.657259 8.807243 10.203869 5.203787 7.525226 10.022996 11.275143 9.587506 5.504115 7.745863 11.174442 6.832529 1.104507 2.200109 6.545779 4.973712 6.105022 5.116705 4.496771 4.255601 7.923870 10.491644 4.310877 8.435472 10.176238 12.272812 4.949839 8.770906 0.000000 11.523336 6.149595 7.628315 2.119071 2.784924 5.396631 4.560438 9.911572 5.108536 5.130730 6.721474 5.313870 4.158910 6.792279 7.322751 7.714871 4.902470 2.762837 7.679981 8.959112 3.762200 5.953867 8.874625 10.004637 8.732086 3.973534 6.098122 9.947986 5.219701 1.105065 2.202663 6.085468 4.335404 6.122889 5.333614 4.302262 4.743560 6.889684 9.238540 3.078974 6.880897 9.092755 10.968725 3.541860 7.092185 1.789207 0.000000 12.261090 6.166274 9.708962 3.401790 4.881723 7.524291 6.592887 11.635782 7.377490 7.102416 8.382975 7.050325 5.801883 8.821491 9.152855 9.099672 6.348095 4.586919 8.683748 10.422191 4.953623 7.255225 9.665213 11.257845 10.496312 4.612141 7.037569 10.898103 5.811448 2.165062 1.105106 8.415207 6.748751 7.962201 7.326758 5.786393 6.021925 7.740263 10.909791 4.375135 8.311619 9.594964 12.283396 3.671527 7.961825 2.555872 2.547427 0.000000 11.888139 7.017796 9.044068 2.692310 4.608489 7.068150 6.306762 10.917363 6.927852 6.334574 7.956073 6.778705 4.871203 8.241120 8.593983 8.684901 6.333111 3.971094 8.194789 10.079157 5.008882 7.437114 9.199423 10.919705 9.840607 5.028303 7.462353 10.506680 6.366876 2.178950 1.103158 7.990426 6.536053 7.035683 6.614083 4.813986 4.832886 7.166019 10.614596 4.189953 8.445468 9.086262 11.986411 4.247022 8.471162 2.543519 3.116218 1.790396 0.000000 10.532473 5.267401 8.533468 2.677474 4.713729 6.373739 5.352548 10.103887 6.522186 6.300825 6.847479 5.600181 4.934476 7.554384 7.699788 7.453016 4.874721 4.035955 6.947857 8.800384 3.475162 5.832791 7.910999 9.584765 8.991976 3.275122 5.727358 9.171788 4.588485 2.182388 1.103991 7.612160 6.061969 7.038069 6.776688 4.614546 5.252341 5.979163 9.363605 2.891452 6.883732 7.830497 10.630776 2.460158 6.713002 3.116776 2.561516 1.790476 1.787134 0.000000 0.1368192 0.0910172 0.0596934 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= 340 340 340 340 340 MxSgAt= 50 MxSgA2= 50. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 27028 NPrTT= 137209 LenC2= 21649 LenP2D= 64997. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 364 RedAO= T EigKep= 6.85D-04 NBF= 364 NBsUse= 364 1.00D-06 EigRej= -1.00D+00 NBFU= 364 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= 338 338 338 338 338 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -2195.39271528137 -2194.73994840702 0.652766874351 -2195.45441727974 -0.714468872717 -2195.83373865127 -0.379321371527 -2195.93082674691 -0.097088095638 -2196.00465614316 -0.073829396250 -2196.00869348647 -0.004037343318 -2196.01016968014 -0.001476193667 -2196.01049552521 -0.000325845072 -2196.01053127758 -0.000035752369 -2196.01053770681 -0.000006429224 -2196.01084785624 -0.000310149431 -2196.01086012035 -0.000012264107 -2196.01084688565 0.000013234696 -2196.01086293885 -0.000016053198 -2196.01086350294 -0.000000564088 -2196.01086351181 -0.000000008878 -2196.01086351241 -0.000000000596 -2196.01086351260 -0.000000000190 -2196.01086351257 0.000000000029 -2196.01086351 20 2.189382109345e+03 -1.173096808982e+04 4.059566676699e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 420506 IEndB= 420506 NGot= 402653184 MDV= 402382179 LenX= 402382179 LenY= 402249242 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. -7.73225921e-01 1.99990401e+00 2.30768703e-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 17 17 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 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.040550773 0.017132937 0.005576635 0.006128443 0.044946326 -0.000103322 -0.020311752 -0.049039749 -0.000999221 0.010703390 -0.002345839 0.014189567 -0.027709812 0.000191343 -0.033688428 -0.003959555 0.007102472 -0.004711172 -0.032372878 -0.002958065 -0.006702342 0.056939599 -0.050765734 0.011458300 -0.010817355 -0.014092113 -0.008324360 -0.005015139 0.000858878 0.004058785 -0.018138599 0.038795579 -0.006371600 0.058474945 0.013023703 0.011005948 0.003187809 -0.003753984 -0.001006363 0.035758550 0.006879825 0.007046581 -0.017256640 -0.027751785 -0.002792314 -0.017218149 -0.002040275 -0.000989069 -0.004860488 -0.014091388 -0.000872823 0.025933476 -0.018782124 0.030928140 0.001139358 0.001820069 0.009951304 0.003961173 0.001050095 -0.009591077 -0.000532412 0.003503692 0.008625987 0.002524156 0.003746269 -0.008475648 0.001594487 0.001657389 0.013401060 0.005449940 0.000790972 -0.012263179 -0.055752249 0.043500672 -0.010682795 -0.002130221 0.005132339 0.013718588 0.003226348 0.004461901 -0.013837239 -0.025854493 -0.010743970 -0.003612126 -0.003916604 -0.029110925 -0.000019139 -0.008272022 0.028714115 -0.011069644 0.005179664 -0.001592683 0.006675420 0.003144511 -0.005106849 -0.000587360 -0.000553591 0.006228463 0.000689745 0.002643555 -0.005013572 0.002445840 -0.004332369 -0.001866756 -0.003530809 0.002349754 0.004533949 0.003138496 -0.003315743 -0.001080460 0.006974265 -0.003473828 -0.001408165 0.003512835 -0.002229580 -0.001736345 -0.004373074 -0.001915579 -0.002770782 0.004196683 -0.000115098 -0.003173773 -0.004451564 0.003530737 0.001584671 0.004080399 0.004565220 0.001308548 -0.002920980 0.000019669 0.004659225 0.003566051 0.001250536 0.004463833 -0.003557678 -0.007431074 -0.002050273 -0.003175142 -0.001870878 -0.002352795 -0.007141597 -0.002876381 0.004911190 -0.003257842 -0.003070289 0.001595152 0.006014073 0.007046686 0.001034798 -0.002146797 0.058474945 0.015712447 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2196.05512631297 -2196.05514577948 -0.000019466511 -2196.05514556876 0.000000210728 -2196.05514584582 -0.000000277064 -2196.05514589755 -0.000000051733 -2196.05514590616 -0.000000008605 -2196.05514590705 -0.000000000897 -2196.05514590726 -0.000000000205 -2196.05514590721 0.000000000051 -2196.05514591 9 2.187243474002e+03 -1.157145098399e+04 3.980970095074e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 420506 IEndB= 420506 NGot= 402653184 MDV= 402382179 LenX= 402382179 LenY= 402249242 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 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2017-07-28T17:26:11.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Cl Cl 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 C C C C H H H H H H H H H H H H H H H H H H H 0.010456 0.006571 -0.217881 -0.233351 -0.229766 -0.180755 0.116766 0.023714 -0.403506 -0.396353 0.202226 -0.275035 -0.524151 0.129656 0.026248 0.375592 0.432296 0.274322 -0.375628 -0.379578 -0.372338 -0.373143 -0.193571 -0.192755 -0.211821 -0.213501 -0.201448 -0.183102 -0.185127 -0.235206 -0.696459 0.251963 0.272604 0.246693 0.238570 0.244472 0.251434 0.247066 0.248773 0.245336 0.247192 0.259755 0.259963 0.262731 0.259008 0.223910 0.227321 0.217227 0.224434 0.248176 0.00000 -14.11344 -14.08124 -14.03194 -10.04060 -10.03446 -9.99060 -9.98875 -9.98612 -9.98574 -9.98489 -9.96883 -9.96516 -9.95709 -9.95228 -9.94999 -9.94480 -9.94414 -9.94310 -9.94263 -9.93901 -9.93884 -9.93860 -9.93518 -9.93016 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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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74384 1.22401 0.97470 1.01021 1.09025 0.92707 1.78493 1.80073 1.80177 0.22862 0.22769 0.22751 0.69738 0.89515 0.90954 0.61513 0.93132 0.94463 0.74383 1.22402 0.97466 1.01026 1.08896 0.92794 1.80302 1.78190 1.80255 0.22739 0.22889 0.22768 0.92575 0.65843 0.91699 0.96845 0.56261 0.97229 1.13253 0.85914 0.97522 0.86212 1.28468 1.04247 1.04572 0.41958 0.22928 0.37950 1.13242 0.85925 0.95086 0.90837 1.20750 0.98273 1.21890 0.43288 0.15902 0.43099 1.13253 0.85915 0.97569 0.85985 1.03965 1.30389 1.03379 0.30179 0.45007 0.29154 1.15937 0.83082 0.84107 0.73465 1.00309 0.91848 1.09811 0.16928 0.04484 0.40137 1.15996 0.82993 0.90242 0.81846 1.09070 0.90269 0.85708 0.14885 0.03296 0.26080 1.16047 0.82956 0.95649 0.77966 0.93472 0.94089 0.81564 0.18782 0.17769 0.21602 1.17431 0.81417 0.73782 0.64542 0.73140 0.98762 0.92035 0.05467 0.18516 0.12392 1.17428 0.81426 0.72505 0.63026 0.92667 0.88569 0.85324 0.16975 0.14176 0.06947 1.17440 0.81365 0.75514 0.48126 0.91427 0.91513 0.75059 -0.12885 -0.09349 0.19744 1.17430 0.81378 0.75282 0.48232 0.85255 0.92614 0.81641 0.07212 -0.03500 0.24813 1.17423 0.81418 0.72481 0.66063 0.91942 0.86344 0.90737 0.20188 0.08659 0.16053 1.17445 0.81384 0.78237 0.24902 0.88293 0.84927 0.78127 0.10824 0.04940 0.17305 1.17428 0.81383 0.74641 0.47621 0.88495 0.90982 0.83528 0.01391 -0.12523 0.23208 1.17431 0.81382 0.74602 0.48787 0.89265 0.85571 0.86648 -0.15937 0.06500 -0.06678 1.17432 0.81383 0.75051 0.45533 0.89473 0.88770 0.82820 -0.11185 -0.12312 0.07494 1.17468 0.81396 0.81043 0.24141 0.79474 0.84051 0.78693 0.11891 0.02943 0.10442 1.17439 0.81393 0.75410 0.56304 0.93605 0.81623 0.85461 0.13532 0.16731 0.15074 1.17439 0.81396 0.75387 0.56173 0.90653 0.83327 0.86952 0.02100 0.22078 0.23010 1.17439 0.81389 0.75322 0.58033 0.88746 0.91594 0.80585 0.16962 0.04493 0.22928 1.17439 0.81394 0.75369 0.56120 0.88199 0.92273 0.80551 0.17566 0.07562 0.20201 1.17437 0.81407 0.75326 0.52726 0.90008 0.84312 0.87547 -0.05834 0.20182 0.16979 1.17438 0.81407 0.75302 0.53282 0.94099 0.82429 0.85305 0.12678 0.11025 0.07725 1.17455 0.81355 0.78073 0.34205 0.86276 0.87309 0.80018 0.18937 0.18194 0.20158 1.17437 0.81401 0.75171 0.53251 0.87809 0.92694 0.81434 0.09980 0.04477 0.16414 1.17437 0.81407 0.75252 0.52675 0.88428 0.91440 0.82047 0.12892 0.00763 0.19080 1.17452 0.81396 0.75117 0.66684 0.78560 0.85567 0.88708 -0.03829 0.14028 0.08719 1.17452 0.81394 0.74950 0.67480 0.91651 0.75373 0.85801 0.07318 -0.04723 0.16957 1.17444 0.81422 0.75022 0.60619 0.90453 0.73802 0.93191 0.14818 0.03220 0.13356 1.17421 0.81435 0.72526 0.69183 0.92414 0.88932 0.90758 0.21111 0.15580 0.18469 0.50763 0.23978 0.50908 0.22082 0.51113 0.23662 0.50861 0.25290 0.50859 0.24242 0.50526 0.23909 0.51421 0.22428 0.51323 0.21804 0.51001 0.21154 0.51515 0.22490 0.51051 0.22685 0.51026 0.22525 0.51183 0.23871 0.51088 0.22759 0.51236 0.24791 0.51293 0.25522 0.50662 0.27472 0.50842 0.25652 0.51111 0.26404 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 Cl Cl 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 C C C C H H H H H H H H H H H H H H H H H H H -0.034476 -0.045624 -0.230266 -0.282910 -0.247948 -0.201083 -0.003843 0.001025 -0.374842 -0.390423 0.220458 -0.103567 -0.513088 0.136168 0.038467 0.324290 0.355393 0.284574 -0.365722 -0.385137 -0.374903 -0.366732 -0.200901 -0.206897 -0.219807 -0.200674 -0.214219 -0.124027 -0.136536 -0.233472 -0.678281 0.252588 0.270106 0.252252 0.238486 0.248989 0.255651 0.261512 0.268732 0.278450 0.259942 0.262639 0.264491 0.249464 0.261528 0.239737 0.231854 0.218659 0.235066 0.224856 0.00000 -8.83905732e-01 1.88138538e+00 4.21833604e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2467 4.7820 1.0722 5.3912 -196.6915 -227.6970 -186.9149 1.9514 -17.0097 4.7889 7.0763 -23.9292 16.8529 1.9514 -17.0097 4.7889 -173.1391 -14.6214 31.7873 -145.1198 -2.7441 17.1066 -33.7146 -58.5495 34.2903 5.0403 -13513.5476 -9639.6414 -1207.6479 -132.5519 -345.7229 199.1750 98.0300 115.3901 71.1254 -3429.5299 -2257.3570 -1579.2745 107.0772 -50.6626 70.1384 0 -2196.0551459 6.485E-9 1.297E-5 5.2610337,-17.7907609,12.5297272,1.4508109,-12.6463079,3.5604429 C01 [X(C23H19Cl2N3O3)] -0.8839057 1.8813854 0.4218336 @ 0.000001712 -0.000004049 -0.000002033 -0.000002080 -0.000015547 -0.000001422 -0.000005212 -0.000020282 0.000005031 -0.000015220 -0.000019441 -0.000016607 -0.000011765 -0.000003398 0.000005756 0.000031706 -0.000005061 0.000004427 -0.000040520 -0.000028081 -0.000000484 -0.000002052 0.000000066 0.000003165 -0.000004586 -0.000008350 0.000017296 -0.000000814 -0.000011023 -0.000017932 -0.000029891 -0.000006215 -0.000000686 0.000039805 0.000029047 -0.000002161 0.000023445 0.000009918 0.000019451 -0.000031728 0.000043273 0.000003921 0.000018126 -0.000005992 0.000006335 0.000020099 0.000008755 0.000007018 0.000013953 -0.000032529 -0.000009987 0.000017840 0.000047154 0.000006581 -0.000013609 -0.000014690 -0.000002994 -0.000001777 -0.000004838 -0.000005196 -0.000012392 0.000037733 0.000001254 -0.000007268 -0.000017668 0.000007718 0.000012310 0.000000861 -0.000003907 -0.000004770 -0.000005738 -0.000003376 0.000000061 0.000004604 -0.000002976 -0.000006400 -0.000028971 0.000007588 -0.000013924 0.000016640 0.000004837 -0.000002124 0.000005869 0.000007001 0.000026067 0.000024610 -0.000019787 0.000007777 -0.000005034 -0.000000569 0.000007996 0.000007496 -0.000003394 -0.000007454 0.000001812 -0.000005237 0.000002092 0.000001582 -0.000001180 0.000001644 0.000005186 -0.000000127 -0.000000721 0.000001607 0.000003876 -0.000007863 0.000004797 0.000003599 -0.000012347 -0.000005044 -0.000004699 -0.000001519 0.000000842 -0.000001252 -0.000004064 -0.000006911 0.000002568 0.000007057 -0.000004325 0.000000717 0.000004329 0.000002167 -0.000003823 -0.000000047 -0.000000766 0.000000204 0.000001561 -0.000002852 0.000001263 0.000001542 0.000001402 -0.000004202 0.000005790 -0.000007669 -0.000002902 -0.000002503 0.000003973 -0.000000290 -0.000001883 0.000000057 -0.000001326 0.000000113 0.000000483 -0.000001409 0.000000844 0.000001747 -0.000000278 -0.000001336 0.000002793 0.000000636 437.1703999999997 AuxInfo=1/0/N:31,30,10,13,19,20,21,22,23,24,26,27,9,25,16,17,28,29,15,18,11,12,14,1,2,8,7,6,5,3,4/E:(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,26.1,27.2,29.1,30.1/rA:50ClClO1OO1NN2N1CCC3C3CC3C3C3C3C3C3C3C3C3C3C3C2C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s6;s9;;s7s11;s10;s3s6;s11s14;s11;s12;s4s5s13;s16;s16;s17;s17;s19;s20;s8s15;s21;s22;s1s23s24;s2s26s27;s4;s30;s9;s9;s10;s10;s13;s13;s19;s20;s21;s22;s23;s24;s26;s27;s30;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000149537 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C23H19Cl2N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 437.1703999999997 0 1 AuxInfo=1/0/N:31,30,10,13,19,20,21,22,23,24,26,27,9,25,16,17,28,29,15,18,11,12,14,1,2,8,7,6,5,3,4/E:(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,26.1,27.2,29.1,30.1/rA:50ClClO1OO1NN2N1CCC3C3CC3C3C3C3C3C3C3C3C3C3C3C2C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s6;s9;;s7s11;s10;s3s6;s11s14;s11;s12;s4s5s13;s16;s16;s17;s17;s19;s20;s8s15;s21;s22;s1s23s24;s2s26s27;s4;s30;s9;s9;s10;s10;s13;s13;s19;s20;s21;s22;s23;s24;s26;s27;s30;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4104.inp" -scrdir="/scratch/" chk=000149537-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 000149537 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 35 35 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 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 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 3 3 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 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000023 0.058110 0.018851 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.360060e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3207.1822207298 364 844 364 118 118 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 437.1703999999997 AuxInfo=1/0/N:31,30,10,13,19,20,21,22,23,24,26,27,9,25,16,17,28,29,15,18,11,12,14,1,2,8,7,6,5,3,4/E:(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,26.1,27.2,29.1,30.1/rA:50ClClO1OO1NN2N1CCC3C3CC3C3C3C3C3C3C3C3C3C3C3C2C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s6;s9;;s7s11;s10;s3s6;s11s14;s11;s12;s4s5s13;s16;s16;s17;s17;s19;s20;s8s15;s21;s22;s1s23s24;s2s26s27;s4;s30;s9;s9;s10;s10;s13;s13;s19;s20;s21;s22;s23;s24;s26;s27;s30;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.400337 0.000000 9.306225 10.223006 0.000000 10.874661 7.063759 6.477226 0.000000 12.176712 8.456162 5.958947 2.329798 0.000000 8.912215 8.111902 2.346749 4.493705 4.203579 0.000000 8.343770 6.751842 3.617248 3.922481 4.112661 1.362771 0.000000 6.691400 10.557956 3.583345 8.732385 8.940658 4.852941 5.448632 0.000000 10.389917 8.911324 2.799380 4.237064 3.245118 1.486042 2.411362 6.003179 0.000000 10.960525 9.519991 3.387198 3.752805 2.917214 2.520100 3.309764 6.539735 1.546525 0.000000 6.129243 7.093636 3.703676 5.910861 6.488159 2.792006 2.456936 3.598931 4.276359 5.048194 0.000000 7.014693 6.133444 4.126781 4.722055 5.340264 2.344287 1.353250 4.957539 3.669521 4.486252 1.455989 0.000000 10.658806 8.650958 4.479075 2.405707 2.476093 3.086604 3.291178 7.119837 2.592172 1.542503 5.100118 4.323423 0.000000 8.402872 8.976987 1.264283 5.736133 5.522069 1.433527 2.490013 3.508374 2.510119 3.305025 2.524156 2.865497 4.058236 0.000000 6.944871 8.438134 2.443175 6.316265 6.535653 2.426580 2.821972 2.630868 3.806977 4.552060 1.407372 2.446670 4.970284 1.474348 0.000000 4.636795 6.936214 4.962214 6.952837 7.812351 4.281365 3.817568 3.726220 5.763589 6.457617 1.492768 2.575568 6.365510 3.890787 2.521924 0.000000 6.842842 4.640942 5.609377 4.729788 5.701082 3.658376 2.381713 6.207570 4.780812 5.534457 2.611050 1.493541 5.066480 4.352244 3.853329 3.092399 0.000000 11.260097 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5.962453 7.415232 4.858153 4.092789 5.307365 6.174553 6.467889 2.739493 2.966017 5.866503 4.886315 3.859900 2.185174 2.891089 6.400959 1.094461 3.441594 3.474838 3.291419 2.164247 3.924523 4.506797 4.256050 4.110687 3.416392 4.510141 6.918414 6.875866 6.935326 6.475146 6.471814 7.546667 4.789560 6.451689 0.000000 4.954278 8.335736 5.089695 8.637593 9.052675 5.079224 4.966546 3.139926 6.492353 7.462496 2.760219 3.966905 7.766703 4.320822 2.999489 2.185732 4.650437 8.444246 3.443366 1.094772 6.040413 4.363366 3.924400 2.163750 2.772282 6.969576 5.571323 3.415036 6.751031 9.614454 10.104441 6.623067 6.928986 7.303451 8.440983 6.991881 8.600610 4.354903 0.000000 8.493080 4.964658 6.028457 2.671175 4.157092 3.822041 2.621428 7.406116 4.417039 4.669294 4.019964 2.713389 3.708221 4.913085 4.919100 4.779133 2.179963 3.341920 4.608819 6.095785 1.095341 3.438812 5.807018 7.049167 6.257461 2.171767 3.925057 6.906395 3.421292 3.271775 3.560507 5.464381 4.123706 5.306305 5.455309 3.045900 4.495947 3.819047 6.551398 0.000000 5.628850 4.954374 6.336009 6.900109 7.644495 4.903981 3.922667 5.998832 6.191831 7.208373 2.969094 2.780133 7.022748 5.140133 4.223429 2.706890 2.187209 7.099627 3.150843 3.112943 3.443031 1.093878 3.859038 3.816756 5.091123 3.922723 2.161121 4.126181 3.413485 7.441423 7.723400 6.740216 6.112047 7.523417 8.135292 6.239577 7.978511 3.531577 3.465571 4.351310 0.000000 2.920846 6.662867 8.063124 8.299219 9.881373 7.217985 6.482999 6.345525 8.600585 8.924367 4.703678 5.230376 8.328971 7.021215 5.744187 3.455059 4.909745 8.858083 2.179923 3.923050 5.514806 4.650130 1.093433 3.449276 5.921335 5.838821 5.030099 2.178934 5.600106 9.130137 8.837337 9.283317 8.913423 8.836543 10.014090 7.237336 8.836184 2.498985 5.017738 6.067815 4.612542 0.000000 2.924321 8.778215 7.408441 10.382412 11.156470 7.366864 7.061437 4.702895 8.829617 9.669631 4.714197 5.849668 9.759529 6.642991 5.209098 3.454248 6.101700 10.425509 3.923415 2.180485 7.392361 5.445697 3.450096 1.093341 4.747888 8.019417 6.261503 2.178666 7.505051 11.301171 11.518847 9.051974 9.243453 9.465758 10.703974 8.848861 10.508319 5.017831 2.496090 8.062158 4.545907 4.349305 0.000000 8.964739 2.920446 8.451903 4.194522 5.831884 6.208808 4.903083 9.476752 6.761550 7.060753 5.934701 4.696276 5.993225 7.283763 7.086648 6.260034 3.456474 5.249243 5.771318 7.435244 2.182970 3.922928 6.583799 8.083246 8.366186 1.093920 3.447296 7.689655 2.176417 3.893657 3.407215 7.780296 6.252714 7.774398 7.719887 5.429940 6.645930 5.025377 8.020517 2.511796 5.016544 6.572671 9.055699 0.000000 6.328442 2.924537 8.658616 7.611913 8.656812 6.912903 5.692810 8.412572 8.018306 8.930399 5.270293 4.724827 8.442942 7.424471 6.610826 4.861230 3.454987 8.160935 4.690884 5.269928 3.923194 2.181056 4.957810 5.497844 7.522745 3.448220 1.093484 5.340447 2.177909 7.727863 7.650892 8.706761 7.694399 9.413570 9.783571 7.679666 9.348793 4.811550 5.773654 5.018426 2.493674 5.268835 6.138712 4.346197 0.000000 12.757690 7.702114 8.182247 2.123658 2.605005 6.190497 5.640172 10.722509 5.609259 5.159888 7.833835 6.532584 4.067411 7.535394 8.243162 8.895544 6.345310 2.657259 8.807243 10.203869 5.203787 7.525225 10.022996 11.275142 9.587505 5.504114 7.745863 11.174441 6.832529 1.104506 2.200108 6.545779 4.973712 6.105022 5.116704 4.496770 4.255601 7.923869 10.491643 4.310877 8.435471 10.176237 12.272812 4.949839 8.770906 0.000000 11.523337 6.149595 7.628315 2.119070 2.784924 5.396631 4.560438 9.911572 5.108536 5.130729 6.721475 5.313870 4.158910 6.792279 7.322751 7.714872 4.902470 2.762837 7.679981 8.959112 3.762201 5.953867 8.874625 10.004636 8.732086 3.973534 6.098123 9.947986 5.219702 1.105064 2.202662 6.085468 4.335404 6.122890 5.333614 4.302262 4.743560 6.889684 9.238540 3.078975 6.880897 9.092755 10.968725 3.541861 7.092186 1.789206 0.000000 12.261090 6.166274 9.708962 3.401790 4.881723 7.524291 6.592887 11.635782 7.377490 7.102415 8.382976 7.050325 5.801884 8.821491 9.152855 9.099672 6.348096 4.586919 8.683749 10.422191 4.953623 7.255225 9.665213 11.257845 10.496312 4.612141 7.037570 10.898103 5.811448 2.165062 1.105106 8.415207 6.748751 7.962202 7.326758 5.786393 6.021925 7.740263 10.909791 4.375135 8.311620 9.594964 12.283396 3.671527 7.961825 2.555872 2.547427 0.000000 11.888140 7.017797 9.044068 2.692311 4.608489 7.068150 6.306763 10.917363 6.927853 6.334574 7.956074 6.778705 4.871203 8.241120 8.593983 8.684901 6.333112 3.971094 8.194790 10.079158 5.008882 7.437114 9.199424 10.919705 9.840607 5.028304 7.462354 10.506680 6.366877 2.178950 1.103159 7.990427 6.536054 7.035683 6.614083 4.813986 4.832886 7.166019 10.614597 4.189954 8.445468 9.086262 11.986411 4.247023 8.471163 2.543518 3.116218 1.790396 0.000000 10.532473 5.267401 8.533468 2.677474 4.713730 6.373739 5.352548 10.103886 6.522186 6.300825 6.847480 5.600181 4.934477 7.554384 7.699788 7.453015 4.874721 4.035955 6.947857 8.800383 3.475162 5.832790 7.910999 9.584764 8.991976 3.275121 5.727358 9.171787 4.588485 2.182389 1.103992 7.612160 6.061969 7.038069 6.776689 4.614546 5.252341 5.979162 9.363604 2.891453 6.883732 7.830497 10.630775 2.460158 6.713002 3.116776 2.561516 1.790477 1.787134 0.000000 C23H19Cl2N3O3 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 0 437.1703999999997 AuxInfo=1/0/N:31,30,10,13,19,20,21,22,23,24,26,27,9,25,16,17,28,29,15,18,11,12,14,1,2,8,7,6,5,3,4/E:(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,26.1,27.2,29.1,30.1/rA:50ClClO1OO1NN2N1CCC3C3CC3C3C3C3C3C3C3C3C3C3C3C2C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s6;s9;;s7s11;s10;s3s6;s11s14;s11;s12;s4s5s13;s16;s16;s17;s17;s19;s20;s8s15;s21;s22;s1s23s24;s2s26s27;s4;s30;s9;s9;s10;s10;s13;s13;s19;s20;s21;s22;s23;s24;s26;s27;s30;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1368192 0.0910172 0.0596934 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= 27028 NPrTT= 137209 LenC2= 21649 LenP2D= 64997. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 364 RedAO= T EigKep= 6.85D-04 NBF= 364 NBsUse= 364 1.00D-06 EigRej= -1.00D+00 NBFU= 364 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= 338 338 338 338 338 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -2195.47053591537 -2194.68655431955 0.783981595824 -2195.49528011093 -0.808725791378 -2195.93823368370 -0.442953572770 -2195.97770536899 -0.039471685294 -2196.05099005352 -0.073284684523 -2196.05374877636 -0.002758722844 -2196.05467674610 -0.000927969741 -2196.05492552877 -0.000248782668 -2196.05496382069 -0.000038291921 -2196.05509966520 -0.000135844506 -2196.05511059881 -0.000010933618 -2196.05509933023 0.000011268578 -2196.05511578190 -0.000016451670 -2196.05511648898 -0.000000707077 -2196.05511651082 -0.000000021840 -2196.05511651405 -0.000000003233 -2196.05511651421 -0.000000000155 -2196.05511651418 0.000000000033 -2196.05511651428 -0.000000000107 -2196.05511651 20 2.187243670429e+03 -1.157145116759e+04 3.980970159918e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 421102 IEndB= 421102 NGot= 939524096 MDV= 939252495 LenX= 939252495 LenY= 939119558 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523228 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= 153 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.90D-14 1.00D-09 XBig12= 9.68D+02 1.68D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.90D-14 1.00D-09 XBig12= 4.75D+02 4.22D+00. 150 vectors produced by pass 2 Test12= 2.90D-14 1.00D-09 XBig12= 2.62D+00 1.62D-01. 150 vectors produced by pass 3 Test12= 2.90D-14 1.00D-09 XBig12= 3.23D-03 5.35D-03. 119 vectors produced by pass 4 Test12= 2.90D-14 1.00D-09 XBig12= 1.12D-06 7.21D-05. 27 vectors produced by pass 5 Test12= 2.90D-14 1.00D-09 XBig12= 1.49D-10 6.15D-07. 3 vectors produced by pass 6 Test12= 2.90D-14 1.00D-09 XBig12= 2.29D-14 1.16D-08. InvSVY: IOpt=1 It= 1 EMax= 2.17D-14 Solved reduced A of dimension 749 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 317.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 379.511 16.519 392.073 7.079 15.975 180.951 701.347 32.986 770.337 19.005 52.365 345.331 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12799.600S 2017-07-30T13:50:39.000+02:00 -100.71974 -100.71707 -18.81813 -18.77303 -18.76030 -14.11344 -14.08124 -14.03194 -10.04060 -10.03446 -9.99060 -9.98876 -9.98612 -9.98574 -9.98488 -9.96883 -9.96516 -9.95709 -9.95227 -9.94999 -9.94480 -9.94414 -9.94310 -9.94263 -9.93901 -9.93884 -9.93860 -9.93518 -9.93015 -9.92121 -9.90987 -9.19873 -9.19607 -7.02453 -7.02182 -7.01084 -7.01029 -7.00816 -7.00769 -1.01845 -1.00497 -0.95605 -0.94157 -0.85403 -0.84047 -0.83151 -0.82180 -0.79848 -0.77899 -0.77243 -0.74736 -0.72102 -0.71500 -0.71041 -0.70527 -0.69895 -0.66840 -0.65500 -0.62758 -0.60338 -0.58938 -0.58220 -0.57666 -0.56425 -0.55495 -0.53104 -0.52135 -0.51215 -0.49329 -0.47859 -0.47215 -0.46237 -0.45201 -0.44826 -0.44530 -0.44109 -0.43689 -0.43418 -0.42261 -0.41645 -0.41251 -0.41134 -0.40678 -0.40579 -0.40255 -0.38111 -0.37803 -0.37561 -0.37153 -0.36833 -0.36525 -0.35938 -0.35388 -0.35204 -0.34832 -0.34465 -0.33729 -0.33489 -0.33417 -0.32889 -0.32118 -0.31652 -0.31537 -0.31211 -0.30895 -0.30651 -0.28653 -0.28495 -0.28401 -0.28185 -0.26952 -0.26369 -0.25585 -0.25139 -0.24012 -0.23691 -0.22889 -0.22110 -0.13931 -0.09494 -0.07549 -0.06888 -0.06241 -0.05848 -0.04974 -0.03047 -0.02829 -0.02658 -0.01128 0.03758 0.04671 0.05825 0.06338 0.06733 0.07507 0.07834 0.08310 0.08993 0.09085 0.09806 0.10063 0.10279 0.11351 0.11481 0.12020 0.12250 0.12725 0.12974 0.13320 0.13701 0.14081 0.14363 0.14961 0.15351 0.15872 0.16179 0.16618 0.16625 0.17425 0.17737 0.18004 0.18231 0.18744 0.18905 0.20055 0.20179 0.20343 0.20897 0.21624 0.22304 0.23206 0.23744 0.24066 0.24936 0.25392 0.25861 0.25956 0.26739 0.26933 0.27339 0.27712 0.28283 0.28606 0.29092 0.29479 0.30107 0.30315 0.30712 0.30989 0.31495 0.32174 0.32554 0.33125 0.33285 0.33713 0.33928 0.34416 0.34576 0.35157 0.35912 0.36118 0.36533 0.36855 0.37217 0.37383 0.37892 0.38078 0.38374 0.39089 0.39666 0.39787 0.39911 0.40493 0.41076 0.41285 0.41510 0.42275 0.43352 0.43628 0.44103 0.44888 0.45139 0.45689 0.46648 0.47076 0.47651 0.48131 0.48804 0.49775 0.50208 0.50795 0.51193 0.51887 0.52112 0.52786 0.53341 0.55607 0.56375 0.56946 0.57857 0.58209 0.58781 0.59818 0.61007 0.61132 0.62039 0.63137 0.63706 0.64476 0.65397 0.66024 0.66596 0.67285 0.67638 0.68161 0.69464 0.70495 0.70587 0.72125 0.73966 0.74617 0.75505 0.75955 0.76616 0.77403 0.78597 0.78961 0.79880 0.81340 0.83221 0.84594 0.85113 0.86072 0.86870 0.87638 0.88775 0.89484 0.90012 0.91006 0.92821 0.93460 0.94570 0.94838 0.96215 0.97469 0.97940 0.98831 0.99872 1.00866 1.01521 1.03751 1.05177 1.05824 1.06814 1.07232 1.07615 1.08389 1.08648 1.10654 1.11830 1.13526 1.14161 1.14889 1.17122 1.18724 1.18830 1.19632 1.20672 1.22619 1.23914 1.24130 1.26510 1.28595 1.31441 1.35003 1.36625 1.37547 1.41442 1.45782 1.46313 1.48359 1.50798 1.67960 1.70749 1.74845 5.85926 5.86155 5.89030 5.89267 5.89439 5.89749 8.79288 8.80262 22.22556 22.37070 22.37605 22.41907 22.47976 22.51597 22.51856 22.53371 22.53998 22.56256 22.58316 22.59385 22.60280 22.61399 22.63212 22.64519 22.64807 22.66819 22.67676 22.68996 22.73756 22.74943 22.76591 31.42250 31.47986 31.52760 41.50091 41.54595 41.55139 217.69511 217.70513 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 Cl Cl 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 C C C C H H H H H H H H H H H H H H H H H H H -0.034482 -0.045624 -0.230284 -0.282898 -0.247938 -0.201125 -0.003851 0.001028 -0.374707 -0.390497 0.220538 -0.103667 -0.513013 0.136191 0.038507 0.324334 0.355527 0.284503 -0.365788 -0.385117 -0.374888 -0.366853 -0.200929 -0.206904 -0.219823 -0.200701 -0.214222 -0.124005 -0.136520 -0.233447 -0.678283 0.252573 0.270080 0.252247 0.238488 0.248977 0.255651 0.261512 0.268721 0.278423 0.259967 0.262641 0.264500 0.249475 0.261532 0.239729 0.231844 0.218657 0.235063 0.224857 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 Cl Cl 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 C C C C -0.034482 -0.045624 -0.230284 -0.282898 -0.247938 -0.201125 -0.003851 0.001028 0.147946 0.100239 0.220538 -0.103667 -0.008384 0.136191 0.038507 0.324334 0.355527 0.284503 -0.104276 -0.116396 -0.096465 -0.106886 0.061712 0.057596 -0.219823 0.048774 0.047310 -0.124005 -0.136520 0.238126 0.000293 0.00000 -9.50334484e-01 1.84830322e+00 4.23116999e-01 3.79510735e+02 1.65194079e+01 3.92073232e+02 7.07882560e+00 1.59752015e+01 1.80951153e+02 -6.5868 -3.4654 -0.0013 -0.0005 0.0014 4.5867 10.9210 22.2799 25.9042 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.6155 22.2748 25.8236 28.6021 42.3315 45.9836 54.7437 56.1160 64.2548 68.5326 74.6133 89.9653 102.7906 126.3189 131.3093 145.2341 158.6514 170.4234 188.1362 196.1932 229.6081 236.4512 249.8125 254.0458 273.3003 297.2128 316.6407 331.7330 338.1984 346.5719 369.3693 389.6920 405.2273 411.6244 417.4463 429.9706 439.4863 441.8033 452.6053 468.3793 488.3133 508.4218 539.4788 552.8077 595.0964 604.7723 620.4944 629.0157 644.9626 661.3549 684.5090 690.9318 717.3246 722.2571 727.4883 773.9060 787.9865 797.1155 809.4242 821.3521 829.7575 832.4538 835.8063 838.8701 855.0474 894.0248 913.0823 933.7824 956.1920 958.5326 970.4524 973.2268 993.5835 999.9526 1004.6771 1012.4948 1022.1298 1073.1377 1075.7205 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