Gaussian 09 GINC-KIMIK2026 CBGUSER 000218891 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 372.17439999999976 0 1 AuxInfo=1/0/N:10,11,8,13,6,15,7,17,21,20,9,12,18,16,22,14,23,19,1,5,4,3,2/CRV:9.3,10.3,15.3,17.3,18.3,20.2/rA:52BrSONN2CCCCCCCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s4s7;s8;s10;s4;s11;s2s4;s13;s2s12;s15;s3s17;s3s5;s19;s20;s5;s1s21s22;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11692.inp" -scrdir="/scratch/" chk=000218891.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000218891 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 79 32 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 2 2 3 3 4 4 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 17 17 17 18 18 19 20 20 21 21 22 22 23 14 16 18 19 9 12 14 19 22 7 8 24 25 9 26 27 10 28 29 30 31 11 32 33 13 34 35 16 36 37 15 38 39 40 41 17 42 43 44 45 18 46 47 48 49 20 21 50 23 51 23 52 1.8943 1.857 1.8232 1.4792 1.3541 1.5006 1.4962 1.4709 1.3668 1.36 1.5334 1.5348 1.1074 1.1073 1.5381 1.1069 1.1088 1.5346 1.1072 1.1074 1.1117 1.1115 1.5347 1.1072 1.1072 1.5346 1.1073 1.1073 1.5338 1.1151 1.109 1.5346 1.1074 1.1074 1.1097 1.1054 1.5327 1.1079 1.1079 1.1027 1.103 1.5241 1.1092 1.1092 1.1025 1.1025 1.4187 1.3871 1.0868 1.4062 1.0929 1.4017 1.0989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 14 18 9 9 12 19 7 7 7 8 8 24 6 6 6 9 9 26 6 6 6 10 10 28 4 4 4 7 7 30 8 8 8 11 11 32 10 10 10 13 13 34 4 4 4 16 16 36 11 11 11 15 15 38 2 2 2 4 4 40 13 13 13 17 17 42 2 2 2 12 12 44 15 15 15 18 18 46 3 3 3 17 17 48 3 3 5 19 19 21 20 20 23 5 5 23 1 1 21 2 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 16 19 12 14 14 22 8 24 25 24 25 25 9 26 27 26 27 27 10 28 29 28 29 29 7 30 31 30 31 31 11 32 33 32 33 33 13 34 35 34 35 35 16 36 37 36 37 37 15 38 39 38 39 39 4 40 41 40 41 41 17 42 43 42 43 43 12 44 45 44 45 45 18 46 47 46 47 47 17 48 49 48 49 49 5 20 20 21 50 50 23 51 51 23 52 52 21 22 22 94.2082 117.7211 112.5495 113.1231 107.9084 117.2644 111.2597 109.9946 109.9934 109.8212 109.767 105.8636 110.9728 110.1135 110.4117 110.2816 109.4686 105.451 111.4103 109.8857 109.8451 109.8827 109.9024 105.7602 108.8941 108.5332 112.846 109.4057 110.5399 106.5413 111.3846 109.8715 109.8769 109.8831 109.8798 105.7935 111.3737 109.844 109.8458 109.9237 109.9203 105.7821 111.3704 106.7717 110.327 110.3563 111.5261 106.2577 111.3399 109.8708 109.8726 109.919 109.9205 105.768 107.0739 108.4372 109.4126 109.4426 113.6341 108.7196 111.1554 109.8015 109.8031 110.0194 110.0217 105.9061 105.3375 109.6326 109.3071 112.3389 112.5378 107.6425 110.6782 110.6661 110.6689 109.7604 109.7646 105.1631 102.1242 108.0908 108.0937 113.861 113.8606 110.2087 119.8369 116.0365 124.1267 117.4233 119.9929 122.5838 119.1973 120.3552 120.4475 121.8874 115.9667 122.146 120.1452 119.7537 120.1011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 16 16 16 14 14 14 19 19 19 18 18 12 12 12 14 14 14 9 9 9 14 14 14 9 9 9 12 12 12 22 22 19 19 8 8 8 24 24 24 25 25 25 7 7 7 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 8 8 8 32 32 32 33 33 33 10 10 10 34 34 34 35 35 35 4 4 4 36 36 36 37 37 37 11 11 11 38 38 38 39 39 39 13 13 13 42 42 42 43 43 43 15 15 15 46 46 46 47 47 47 3 3 5 5 19 19 50 50 20 20 51 51 5 5 52 52 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 14 14 14 16 16 16 18 18 18 19 19 9 9 9 9 9 9 12 12 12 12 12 12 14 14 14 14 14 14 19 19 22 22 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 4 40 41 12 44 45 17 48 49 5 20 7 30 31 7 30 31 16 36 37 16 36 37 2 40 41 2 40 41 3 20 23 52 9 26 27 9 26 27 9 26 27 10 28 29 10 28 29 10 28 29 4 30 31 4 30 31 4 30 31 11 32 33 11 32 33 11 32 33 13 34 35 13 34 35 13 34 35 15 38 39 15 38 39 15 38 39 2 44 45 2 44 45 2 44 45 17 42 43 17 42 43 17 42 43 18 46 47 18 46 47 18 46 47 3 48 49 3 48 49 3 48 49 21 50 21 50 23 51 23 51 1 22 1 22 1 21 1 21 -17.0287 100.9695 -140.5945 -5.213 -126.2966 115.9329 179.9887 -59.6506 59.6272 -0.0196 179.9834 159.0165 39.9959 -77.849 -78.3446 162.6348 44.7899 84.5042 -154.9608 -39.9077 -41.0202 79.5149 -165.432 -90.453 152.2069 30.473 34.7309 -82.6092 155.6569 -179.9973 -0.0005 0.0017 -179.9981 179.9751 -57.6324 58.4081 -58.1036 64.289 -179.6706 58.1231 -179.4844 -63.4439 -179.998 57.9764 -57.9755 57.9801 -64.0455 -179.9974 -58.0146 179.9599 64.0079 -176.2341 -57.7602 59.2619 61.471 179.9449 -63.033 -54.1161 64.3577 -178.6201 179.9272 -58.0737 57.9286 -58.0455 63.9536 179.9559 57.9379 179.9369 -64.0607 179.986 -57.9898 57.9649 57.9937 -179.9822 -64.0275 -58.0171 64.0071 179.9618 179.988 -57.998 57.9707 58.0099 -179.976 -64.0073 -58.034 63.9801 179.9488 26.7177 146.0168 -92.2954 -91.6864 27.6127 149.3005 150.4516 -90.2493 31.4385 -179.9831 58.0467 -58.0088 58.0307 -63.9395 -179.995 -57.9936 -179.9638 63.9807 179.9562 -58.1339 58.0391 -58.2003 63.7096 179.8826 58.1091 -179.981 -63.808 179.907 63.6555 -63.8381 57.4671 -58.7845 173.7219 -57.6467 -173.8982 58.6082 179.9972 -0.0066 0.0003 179.9965 -0.0012 179.998 -179.9974 0.0018 -179.9987 0.0024 0.0022 -179.9968 179.9983 -0.0027 -0.0019 179.9971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 301 312 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 52 52 52 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= 19900 NPrTT= 97134 LenC2= 12770 LenP2D= 38836. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 297 RedAO= T EigKep= 1.18D-03 NBF= 297 NBsUse= 297 1.00D-06 EigRej= -1.00D+00 NBFU= 297 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 301 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00276 0.00304 0.00308 0.00308 0.00312 0.00316 0.00334 0.00389 0.00401 0.00449 0.00551 0.00689 0.01022 0.01950 0.02034 0.02056 0.02085 0.02108 0.02141 0.02159 0.02219 0.02312 0.02610 0.03308 0.03415 0.03418 0.03426 0.03434 0.03465 0.03480 0.03644 0.03673 0.03842 0.04510 0.04670 0.04772 0.04773 0.04778 0.04780 0.04789 0.04809 0.04820 0.04890 0.05324 0.05361 0.05478 0.05621 0.06044 0.06877 0.08168 0.08278 0.08353 0.08400 0.08404 0.08417 0.08425 0.08427 0.08834 0.08928 0.09324 0.09916 0.10439 0.10683 0.11106 0.11593 0.12075 0.12184 0.12230 0.12259 0.12267 0.12274 0.12280 0.12385 0.12878 0.13024 0.13485 0.15753 0.15927 0.16002 0.16012 0.17572 0.18114 0.18493 0.20910 0.21855 0.21904 0.21906 0.21908 0.21910 0.21918 0.21952 0.22147 0.22285 0.23001 0.23679 0.24522 0.24690 0.24999 0.25354 0.26619 0.27998 0.28787 0.28990 0.28998 0.29002 0.29008 0.29089 0.29175 0.29815 0.31243 0.31980 0.32112 0.32414 0.32487 0.32607 0.32670 0.32685 0.32705 0.32734 0.32821 0.32827 0.32873 0.32876 0.32876 0.32883 0.32887 0.32890 0.32894 0.32895 0.32900 0.32932 0.32991 0.33050 0.33294 0.33328 0.33402 0.33409 0.33456 0.33801 0.34487 0.34769 0.35177 0.36076 0.40490 0.43371 0.44419 0.46701 0.50228 0.52217 0.53819 RFO step: Lambda=-4.72091294D-08. 1 2 0.00042534 0.00000013 0.00000010 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 3.70222 3.78254 3.58374 2.81774 2.61383 2.82241 2.80131 2.72451 2.56701 2.57975 2.92024 2.91988 2.09795 2.09858 2.91253 2.09570 2.09251 2.91995 2.09812 2.09749 2.09086 2.10824 2.91988 2.09793 2.09824 2.91975 2.09792 2.09819 2.96356 2.08928 2.08517 2.91978 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0.00035 0.00040 0.00033 0.00038 0.00043 0.00035 0.00039 0.00044 0.00025 0.00023 0.00022 0.00024 0.00023 0.00021 0.00021 0.00020 0.00019 0.00038 0.00028 0.00032 0.00036 0.00025 0.00030 0.00033 0.00022 0.00027 -0.00008 -0.00006 -0.00005 -0.00007 -0.00005 -0.00004 -0.00005 -0.00003 -0.00003 0.00009 0.00007 0.00008 0.00008 0.00006 0.00007 0.00007 0.00005 0.00006 -0.00007 -0.00006 -0.00005 -0.00005 -0.00004 -0.00002 -0.00005 -0.00005 -0.00003 0.00009 0.00018 0.00020 0.00021 0.00030 0.00031 0.00012 0.00021 0.00022 0.00003 0.00003 0.00003 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00007 -0.00010 -0.00005 -0.00007 -0.00010 -0.00005 -0.00006 -0.00009 -0.00004 -0.00012 -0.00015 -0.00011 -0.00004 -0.00008 -0.00004 -0.00018 -0.00022 -0.00017 0.00015 0.00014 -0.00007 -0.00008 0.00003 0.00001 0.00004 0.00002 -0.00003 -0.00001 -0.00001 0.00001 0.00004 0.00002 -0.00003 -0.00005 3.70233 3.78232 3.58367 2.81784 2.61390 2.82228 2.80116 2.72452 2.56701 2.57972 2.92022 2.91986 2.09796 2.09858 2.91253 2.09570 2.09249 2.91993 2.09812 2.09749 2.09088 2.10824 2.91986 2.09794 2.09824 2.91974 2.09791 2.09820 2.96387 2.08924 2.08515 2.91979 2.09741 2.09771 2.07760 2.07487 2.92250 2.09784 2.09754 2.08147 2.08314 2.88831 2.09214 2.09234 2.09001 2.09022 2.68826 2.65518 2.06465 2.67771 2.06665 2.65948 2.06824 1.54635 2.04428 1.99610 2.00340 1.86313 2.06493 1.97381 1.90948 1.91090 1.90632 1.90522 1.85429 1.95838 1.90279 1.92530 1.91884 1.89767 1.85822 1.97645 1.90670 1.90753 1.90632 1.90876 1.85407 1.96404 1.87298 1.93438 1.90034 1.91507 1.87410 1.97749 1.90638 1.90780 1.90699 1.90715 1.85397 1.97727 1.90719 1.90651 1.90789 1.90693 1.85401 1.90600 1.89229 1.92269 1.90156 1.94824 1.89210 1.97508 1.90765 1.90817 1.90702 1.90737 1.85467 1.85905 1.83495 1.88082 1.95388 1.97660 1.94889 1.96924 1.90510 1.90588 1.91256 1.91238 1.85517 1.85237 1.90435 1.89480 1.94577 1.94816 1.91631 1.94741 1.91878 1.91872 1.90571 1.90534 1.86600 1.86293 1.89794 1.89710 1.96041 1.96007 1.88379 2.08782 2.04223 2.15313 2.06058 2.09485 2.12775 2.07025 2.10465 2.10829 2.12748 2.03756 2.11815 2.10058 2.09261 2.08999 -0.35657 1.71952 -2.48284 -0.12889 -2.22760 1.96756 -3.12871 -1.01001 1.03665 0.00139 -3.14077 2.77653 0.68640 -1.35491 -1.34433 2.84872 0.80741 1.32536 -2.88809 -0.82020 -0.91028 1.15945 -3.05585 -1.46680 2.81974 0.59752 0.76457 -1.23207 2.82889 3.13961 -0.00138 0.00026 -3.14131 3.12720 -1.02611 1.00849 -1.02697 1.10291 3.13751 0.99856 3.12844 -1.12015 3.11827 0.98946 -1.03236 0.98747 -1.14134 3.12003 -1.03310 3.12127 1.09945 3.11896 -1.09003 0.95648 0.99825 3.07245 -1.16423 -1.02974 1.04446 3.09096 3.13695 -1.01609 1.00557 -1.01721 1.11293 3.13459 1.00509 3.13523 -1.12630 3.13079 -1.02065 1.00079 1.00100 3.13273 -1.12901 -1.02064 1.11109 3.13253 -3.13974 -1.01027 1.01315 1.01210 3.14157 -1.11819 -1.00996 1.11950 -3.14026 0.59471 2.66631 -1.46668 -1.46923 0.60237 2.75256 2.72496 -1.48662 0.66357 -3.14082 1.01160 -1.00973 1.01254 -1.11822 -3.13955 -1.01007 -3.14084 1.12102 -3.12998 -1.01296 1.03669 -1.00342 1.11360 -3.11993 1.02577 -3.14039 -1.09074 -3.12835 1.07628 -1.05101 1.03025 -1.04832 3.10758 -1.00408 -3.08264 1.07326 -3.13969 0.00168 0.00132 -3.14049 -0.00013 -3.14157 -3.14150 0.00024 3.14040 -0.00091 -0.00134 3.14053 -3.14043 0.00088 0.00114 -3.14074 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000009 0.002168 0.000425 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.248438e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 2 2 3 3 4 4 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 17 17 17 18 18 19 20 20 21 21 22 22 23 14 16 18 19 9 12 14 19 22 7 8 24 25 9 26 27 10 28 29 30 31 11 32 33 13 34 35 16 36 37 15 38 39 40 41 17 42 43 44 45 18 46 47 48 49 20 21 50 23 51 23 52 1.9591 2.0016 1.8964 1.4911 1.3832 1.4936 1.4824 1.4417 1.3584 1.3651 1.5453 1.5451 1.1102 1.1105 1.5412 1.109 1.1073 1.5452 1.1103 1.1099 1.1064 1.1156 1.5451 1.1102 1.1103 1.5451 1.1102 1.1103 1.5682 1.1056 1.1034 1.5451 1.1099 1.1101 1.0994 1.098 1.5465 1.1101 1.11 1.1015 1.1024 1.5285 1.1071 1.1072 1.106 1.1061 1.4226 1.405 1.0926 1.417 1.0936 1.4073 1.0945 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 14 18 9 9 12 19 7 7 7 8 8 24 6 6 6 9 9 26 6 6 6 10 10 28 4 4 4 7 7 30 8 8 8 11 11 32 10 10 10 13 13 34 4 4 4 16 16 36 11 11 11 15 15 38 2 2 2 4 4 40 13 13 13 17 17 42 2 2 2 12 12 44 15 15 15 18 18 46 3 3 3 17 17 48 3 3 5 19 19 21 20 20 23 5 5 23 1 1 21 2 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 16 19 12 14 14 22 8 24 25 24 25 25 9 26 27 26 27 27 10 28 29 28 29 29 7 30 31 30 31 31 11 32 33 32 33 33 13 34 35 34 35 35 16 36 37 36 37 37 15 38 39 38 39 39 4 40 41 40 41 41 17 42 43 42 43 43 12 44 45 44 45 45 18 46 47 46 47 47 17 48 49 48 49 49 5 20 20 21 50 50 23 51 51 23 52 52 21 22 22 88.5981 117.1281 114.3707 114.7867 106.7545 118.3086 113.0921 109.4055 109.4868 109.2219 109.162 106.2421 112.2083 109.0217 110.3117 109.939 108.7318 106.4663 113.2442 109.2449 109.2939 109.223 109.3643 106.2303 112.537 107.3173 110.8285 108.8788 109.721 107.3792 113.3027 109.2269 109.3089 109.2613 109.2722 106.2244 113.2907 109.2738 109.2341 109.3143 109.2579 106.2267 109.2052 108.422 110.156 108.9594 111.6352 108.396 113.1651 109.2997 109.3304 109.2638 109.2847 106.2641 106.5085 105.1354 107.7563 111.9587 113.2533 111.6625 112.8295 109.1542 109.1992 109.5813 109.5711 106.2933 106.1379 109.1041 108.5638 111.4857 111.6276 109.7916 111.5833 109.94 109.9365 109.1873 109.1653 106.9094 106.7374 108.7433 108.6976 112.3217 112.2999 107.9384 119.6199 117.0123 123.3677 118.0603 120.0242 121.9156 118.6211 120.5866 120.7923 121.8995 116.7381 121.3624 120.3575 119.8998 119.7427 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 16 16 16 14 14 14 19 19 19 18 18 12 12 12 14 14 14 9 9 9 14 14 14 9 9 9 12 12 12 22 22 19 19 8 8 8 24 24 24 25 25 25 7 7 7 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 8 8 8 32 32 32 33 33 33 10 10 10 34 34 34 35 35 35 4 4 4 36 36 36 37 37 37 11 11 11 38 38 38 39 39 39 13 13 13 42 42 42 43 43 43 15 15 15 46 46 46 47 47 47 3 3 5 5 19 19 50 50 20 20 51 51 5 5 52 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 14 14 14 16 16 16 18 18 18 19 19 9 9 9 9 9 9 12 12 12 12 12 12 14 14 14 14 14 14 19 19 22 22 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 4 40 41 12 44 45 17 48 49 5 20 7 30 31 7 30 31 16 36 37 16 36 37 2 40 41 2 40 41 3 20 23 52 9 26 27 9 26 27 9 26 27 10 28 29 10 28 29 10 28 29 4 30 31 4 30 31 4 30 31 11 32 33 11 32 33 11 32 33 13 34 35 13 34 35 13 34 35 15 38 39 15 38 39 15 38 39 2 44 45 2 44 45 2 44 45 17 42 43 17 42 43 17 42 43 18 46 47 18 46 47 18 46 47 3 48 49 3 48 49 3 48 49 21 50 21 50 23 51 23 51 1 22 1 22 1 21 1 -20.4327 98.5271 -142.254 -7.3816 -127.6292 112.7458 -179.2654 -57.8752 59.396 0.0684 -179.9518 159.1007 39.3425 -77.6178 -76.9973 163.2444 46.2842 75.9442 -165.4582 -46.9954 -52.1557 66.4419 -175.0953 -84.0492 161.5496 34.2162 43.807 -70.5942 162.0723 179.895 -0.0835 0.0176 -179.9846 179.1577 -58.8119 57.7593 -58.8601 63.1703 179.7416 57.1936 179.224 -64.2048 178.6493 56.6783 -59.1627 56.5643 -65.4068 178.7523 -59.2047 178.8243 62.9833 178.6812 -62.4698 54.7837 57.1748 176.0238 -66.7227 -59.0186 59.8304 177.0838 179.7387 -58.2143 57.618 -58.2781 63.769 179.6012 57.5899 179.637 -64.5308 179.3761 -58.483 57.3364 57.3483 179.4892 -64.6914 -58.4827 63.6582 179.4776 -179.8898 -57.8806 58.0519 57.9919 180.001 -64.0664 -57.8634 64.1458 -179.9217 34.0692 152.7579 -84.0458 -84.1925 34.4962 157.6926 156.1222 -85.1891 38.0073 -179.9576 57.9587 -57.8546 58.0132 -64.0706 -179.8839 -57.8737 -179.9575 64.2292 -179.3308 -58.0324 59.4012 -57.4876 63.8107 -178.7556 58.7757 -179.926 -62.4923 -179.2344 61.6749 -60.2119 59.0311 -60.0596 178.0535 -57.5193 -176.61 61.5031 -179.8995 0.0884 0.0795 -179.9326 -0.0091 -179.9993 -179.9968 0.013 179.9333 -0.0516 -0.0765 179.9386 -179.9356 0.0494 0.0667 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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-0.18440 0.19973 -0.07842 -0.01984 -0.08722 0.56015 0.02123 0.03058 0.16223 0.22305 0.07625 0.02892 0.07640 -0.55389 0.15355 -0.12594 -0.00540 -0.03427 0.15345 -0.14040 0.00985 0.03424 -0.06072 0.36824 0.05269 -0.29090 -0.02866 0.00517 -0.04590 -0.07767 -0.05315 0.08609 -0.33138 -0.10144 -0.00654 0.02046 0.04563 0.13069 1.16801 1.39463 -0.15145 -0.21162 0.02659 0.07398 -0.01274 -0.50323 -0.25927 -0.78848 0.24512 0.02074 -0.04334 -0.72175 -0.06515 0.25725 0.67199 -0.21267 -0.43561 0.65149 -0.27204 0.09676 -0.28172 -0.27771 -0.00034 -0.61705 0.27138 0.24346 0.48144 0.56006 -0.35543 -0.00534 -0.02438 0.15487 0.52007 -0.27297 -0.75767 -0.03469 0.24527 0.52899 -0.81638 0.02018 0.11747 -0.41821 0.55640 -0.39216 0.29400 -0.05359 -0.10110 -0.15711 0.29510 -0.07482 -0.04084 0.47307 -0.48301 0.71401 1.51408 -0.96034 -0.37542 0.51404 -2.65781 -0.24984 1.73116 -0.35045 0.36072 0.66397 -0.30067 -0.05478 0.49993 -0.06441 -0.07017 -0.02255 0.03151 -0.32173 0.06628 0.16576 -0.09434 0.28487 0.17348 -1.25157 1.38399 0.79166 -0.26378 -0.13257 -0.21092 0.82537 -0.19253 0.11356 0.24151 -0.01794 -0.01649 -0.01450 0.97759 0.56931 -0.02380 0.13233 -0.22382 0.10121 -0.07839 -0.57611 -0.20069 -0.20066 0.04094 0.51451 2.03303 -0.10879 -0.41813 -0.42104 -0.07270 0.07484 0.00742 1.93840 -2.48788 0.01021 -0.79829 -0.85607 0.22417 0.72567 -1.37600 -1.06667 0.07779 -0.00956 0.07904 -0.00072 -0.00046 0.00077 -0.00540 -0.89003 -0.13646 0.05229 -0.00406 -0.00755 -0.02475 0.12978 0.03774 -0.01885 -0.01495 0.03891 0.00170 -0.00378 -0.00851 -0.01071 -0.00373 -0.00101 -0.00538 -0.03059 -0.00577 -0.10545 -0.03036 -0.00039 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 -0.8690 2.0000 1.1893 2.4839 -190.8555 -152.5097 -163.1504 -2.6573 -18.2484 0.4122 -22.0169 16.3288 5.6881 -2.6573 -18.2484 0.4122 -19.6338 -7.5913 67.7453 7.3089 207.7053 185.2054 38.0544 -1.2247 15.2960 -19.7107 -55551.3415 -775.3726 -583.3431 -388.6885 -2609.6718 184.5494 -1.8759 -449.2818 3.9742 -8309.3335 -9384.1192 -222.4298 -115.4504 -126.4210 21.4908 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 372.17439999999976 AuxInfo=1/0/N:10,11,8,13,6,15,7,17,21,20,9,12,18,16,22,14,23,19,1,5,4,3,2/CRV:9.3,10.3,15.3,17.3,18.3,20.2/rA:52BrSONN2CCCCCCCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s4s7;s8;s10;s4;s11;s2s4;s13;s2s12;s15;s3s17;s3s5;s19;s20;s5;s1s21s22;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1575389 0.0202603 0.0201635 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= 252 253 254 255 255 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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= 19900 NPrTT= 97134 LenC2= 12649 LenP2D= 38452. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 297 RedAO= T EigKep= 1.17D-03 NBF= 297 NBsUse= 297 1.00D-06 EigRej= -1.00D+00 NBFU= 297 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= 253 253 253 256 257 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 1 1 -1297.73268865436 -1297.85895033347 -0.126261679116 -1298.14339753255 -0.284447199077 -1298.13822251727 0.005175015280 -1298.15774953549 -0.019527018219 -1298.15999290076 -0.002243365272 -1298.16006254873 -0.000069647967 -1298.16007403492 -0.000011486192 -1298.16007471403 -0.000000679111 -1298.16007488188 -0.000000167847 -1298.16007490409 -0.000000022208 -1298.16007490511 -0.000000001028 -1298.16007490530 -0.000000000183 -1298.16007490527 0.000000000032 -1298.16007491 14 1.284264644025e+03 -6.509194345765e+03 2.188944958832e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 286845 IEndB= 286845 NGot= 939524096 MDV= 939342398 LenX= 939342398 LenY= 939253748 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. -3.41884622e-01 7.86856125e-01 4.67906984e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 35 16 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.023457142 -0.007319041 0.001206106 -0.016305962 -0.005974129 -0.044649252 -0.006664796 0.005445141 -0.001163683 0.003364797 0.014970616 -0.002933470 -0.004456804 0.007879875 -0.001862277 0.000046332 -0.005810770 -0.000214517 -0.001463268 0.006515088 0.000758580 -0.000336748 0.006349439 -0.001250978 -0.000269047 -0.008602860 0.007019699 0.000148129 -0.006604920 0.001406336 -0.000185229 0.006508995 -0.001440450 0.002046054 -0.010900010 0.024224279 0.000300982 -0.006192429 0.001349323 0.007423189 -0.013956983 0.022872981 -0.000232844 0.004372860 -0.000948628 -0.008913043 0.016979554 0.002867079 -0.001766053 -0.004501855 0.001021094 0.000160684 0.013020835 -0.003188420 0.012614185 -0.006850425 0.001386276 -0.007119086 -0.001404848 0.000543591 0.010411999 0.006608943 -0.001921617 -0.002327073 -0.005880989 0.001540306 -0.009850381 -0.001968770 0.000731186 0.000367794 -0.000189855 -0.001884420 0.000042778 0.000506911 0.001946666 0.000491037 0.000263492 -0.002168389 -0.001605199 0.002542866 -0.000253639 -0.000057526 -0.000431764 -0.001965937 -0.000002131 0.000617188 0.001750805 -0.000555390 -0.004234684 -0.000508701 -0.000812366 -0.000667141 -0.003341136 -0.000044148 -0.000530506 -0.001906630 0.000046197 0.000522918 0.001981809 0.000086516 0.000570406 0.001863532 0.000001888 -0.000441666 -0.001932457 -0.000095080 0.002797280 -0.004959380 0.001849630 -0.003826329 -0.002158680 0.000074650 -0.000681476 -0.001733792 0.000158113 0.000296139 0.001870371 0.001259263 0.003231919 -0.001938869 -0.000946482 0.003807114 0.003969184 -0.000398503 -0.000294146 -0.001422154 -0.000363165 0.000461870 0.001391881 0.000670922 -0.000914274 0.001961127 0.001916953 0.000032272 0.000512081 0.000670781 -0.003277799 0.000086963 0.000770532 -0.002848955 0.001425536 -0.002320047 -0.003084221 0.001004773 -0.002383534 -0.003154151 0.000645585 -0.001193083 0.003246366 -0.000780087 0.000924295 0.000204321 -0.000079869 0.001362148 0.002792587 -0.000729720 0.044649252 0.006504407 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1298.17610823140 -1298.17615705655 -0.000048825144 -1298.17615703554 0.000000021006 -1298.17615747942 -0.000000443881 -1298.17615751684 -0.000000037423 -1298.17615752050 -0.000000003653 -1298.17615752087 -0.000000000370 -1298.17615752092 -0.000000000050 -1298.17615752094 -0.000000000020 -1298.17615752 9 1.283580544470e+03 -6.470821934725e+03 2.170109395519e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 286845 IEndB= 286845 NGot= 939524096 MDV= 939342398 LenX= 939342398 LenY= 939253748 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.053877 -18.800252 -14.014341 -14.011733 -10.004117 -9.969046 -9.956611 -9.949953 -9.942467 -9.942391 -9.935492 -9.930930 -9.924591 -9.918921 -9.897527 -9.897107 -9.893518 -9.893230 -9.892199 -9.890553 -9.890235 -9.889760 -7.654210 -5.677318 -5.673538 -5.663181 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0.189778 0.191346 0.192816 0.197250 0.201343 0.204084 0.210096 0.213440 0.216925 0.221673 0.223539 0.231189 0.234317 0.237026 0.239772 0.245229 0.252377 0.253813 0.261020 0.264051 0.271829 0.277882 0.285203 0.292724 0.293693 0.298069 0.301290 0.303764 0.304360 0.308202 0.316904 0.319035 0.323804 0.330400 0.332796 0.338461 0.348421 0.349351 0.354382 0.364899 0.368698 0.370345 0.372462 0.374638 0.381237 0.387715 0.389547 0.391879 0.395792 0.413931 0.414738 0.417970 0.430032 0.439373 0.445169 0.449565 0.453993 0.457719 0.458804 0.465639 0.468964 0.481404 0.488140 0.488974 0.494072 0.506418 0.512489 0.527246 0.528086 0.543590 0.549713 0.553287 0.560048 0.580423 0.584667 0.598805 0.624241 0.629089 0.636865 0.637124 0.665957 0.693180 0.693716 0.727424 0.737730 0.782196 0.815896 0.819907 0.828054 0.836240 0.857365 0.862810 0.872583 0.887885 0.900351 0.912731 0.922410 0.936032 0.946350 0.952524 0.959266 0.965570 0.968268 0.971478 0.990142 0.993261 0.995499 1.019093 1.022113 1.030238 1.040466 1.067161 1.073309 1.092269 1.105887 1.112200 1.113211 1.129130 1.137457 1.147021 1.154942 1.160534 1.164244 1.168595 1.174000 1.180425 1.181830 1.206142 1.221787 1.256049 1.279216 1.324944 1.330733 1.349414 1.366439 1.393818 1.439540 1.465215 1.513368 1.566209 1.781768 5.162967 5.180284 5.208348 7.382296 7.419075 22.281947 22.449683 22.468416 22.499793 22.531582 22.542304 22.560047 22.569678 22.591630 22.610376 22.616624 22.620942 22.646648 22.669994 22.681217 22.686183 22.689397 22.708731 31.511999 31.515485 41.551064 191.613474 121.096447 29.115792 22.045566 22.048719 15.956601 15.956761 15.955379 15.958760 15.955532 15.957528 15.958178 15.954528 15.958275 15.957896 15.957111 15.958131 15.957588 15.957994 15.958105 15.958136 15.958159 15.957896 18.393615 17.455090 17.459893 17.473959 2.473687 1.932502 1.732227 1.102751 1.448883 1.362349 1.352033 1.441297 1.541474 1.565244 1.512222 1.687781 1.578670 1.552091 1.575372 1.641337 1.593517 1.707679 1.467785 1.259256 1.221031 1.363173 1.459349 1.454566 1.159733 0.917604 0.925885 1.311297 1.004709 1.090693 1.327918 1.040516 1.142579 1.196697 1.213486 1.188314 1.102553 1.279440 1.266607 1.228002 1.179231 1.279358 1.226429 1.313693 1.176240 1.190112 1.500770 1.411713 1.333144 1.277563 1.721539 1.305242 1.106181 1.172690 1.066200 1.076831 1.324097 1.740346 1.360230 1.038307 1.108898 1.823068 1.641882 1.845832 1.826728 1.577144 1.450946 1.694126 1.951021 1.952124 0.378943 0.406366 2.026365 0.386160 1.161107 1.763967 1.026714 0.871240 1.172179 1.229845 1.224657 1.139282 1.333740 1.306893 1.172984 1.220440 1.281390 1.200739 1.418977 1.294543 1.430475 1.287702 1.287507 1.264827 1.010197 1.425572 1.235180 1.383545 1.279899 1.163399 1.181526 1.312736 1.401273 1.115580 1.074090 1.253564 1.198956 1.245606 1.320738 1.378051 1.550658 1.351261 1.472717 1.433115 1.590151 1.889923 1.431381 1.576510 1.525467 1.474708 1.237940 1.410271 1.422540 1.225235 1.601188 1.570584 1.700407 1.131838 1.421893 1.117696 1.331465 1.289527 1.258798 1.321469 1.388164 1.763761 1.391310 1.817833 1.380974 1.413471 1.882440 1.581904 1.858090 1.678596 2.031615 1.625819 1.994482 2.054358 2.155051 2.230665 1.951080 2.033741 2.140970 1.589064 1.602915 2.082025 1.769551 1.805671 2.143240 2.003431 2.023327 1.094243 2.031618 2.107632 1.677805 2.154087 2.345598 2.457083 2.680887 2.234784 1.658550 2.283333 2.141885 1.259537 1.765223 2.764845 2.523956 2.110771 2.861188 2.520970 2.092879 2.101322 2.519654 1.955570 1.921132 2.331317 2.130206 2.262264 2.632677 2.412693 2.735196 2.644360 2.925895 2.727038 2.823074 2.829468 2.928344 2.865544 2.879075 2.972925 2.936190 3.014283 3.009459 3.072863 2.671343 2.883004 2.715946 2.950291 3.070160 3.048983 3.043303 2.451846 3.056126 2.783008 2.650420 2.589185 2.548178 2.671478 2.629675 2.674676 2.727900 2.578942 2.702434 2.626023 2.568374 2.590704 2.606409 2.588622 2.760763 2.670418 2.686290 2.662711 2.785773 2.825166 2.879967 2.799618 2.959906 2.878885 3.155221 3.534424 3.437832 3.213009 2.939195 5.365821 13.851114 13.889333 13.871512 29.676871 3.350207 57.402779 57.405256 57.408255 57.408866 57.411829 57.401476 57.408970 57.403008 57.410766 57.392039 57.391909 57.397109 57.398095 57.385526 57.375957 57.373718 57.372762 57.384132 80.073134 80.070537 105.842635 495.115863 1.283580544470D+03 PT4832.900S 2017-11-28T18:15:18.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.21261 0.79624 0.97525 1.33932 1.36131 0.19529 0.49995 0.54637 0.00867 0.02455 0.02010 0.74102 1.22740 0.97684 1.00946 1.06662 0.84043 1.80223 1.79669 1.79838 0.21052 0.21134 0.21129 0.74663 0.67664 0.69493 0.66959 0.50983 0.59537 1.13230 0.85934 0.94612 0.89088 0.98963 1.18209 1.27794 0.14939 0.36475 0.44806 1.15951 0.83077 0.84223 0.74297 0.92051 0.97718 1.08419 0.09018 0.15684 0.25419 1.15970 0.83037 0.88375 0.73903 1.04590 1.01274 0.88471 0.09587 0.09646 0.30455 1.17428 0.81421 0.72298 0.61389 0.86703 0.88257 0.91418 0.05193 0.14304 0.20002 1.17429 0.81416 0.72526 0.60915 0.85915 0.88032 0.92171 0.04820 0.13565 0.21098 1.17429 0.81420 0.72396 0.61294 0.86582 0.88139 0.91403 0.04895 0.14341 0.21527 1.17437 0.81415 0.73202 0.63638 0.81554 0.86551 0.93676 0.03363 0.13194 0.21223 1.17429 0.81420 0.72378 0.61268 0.86713 0.88144 0.91306 0.05072 0.14529 0.21291 1.17429 0.81420 0.72368 0.61322 0.86693 0.88151 0.91329 0.05033 0.14459 0.21238 1.17437 0.81418 0.73481 0.60313 0.82793 0.90266 0.89219 0.10340 0.19438 0.12097 1.17429 0.81420 0.72393 0.61370 0.86523 0.88168 0.91452 0.04681 0.14343 0.21233 1.17437 0.81413 0.72527 0.79309 0.90312 0.89156 0.83246 0.24002 0.18193 0.15689 1.17428 0.81423 0.72267 0.61516 0.86527 0.88412 0.91547 0.05837 0.14094 0.20264 1.17429 0.81423 0.72111 0.75542 0.93694 0.89633 0.84139 0.27501 0.20015 0.12038 1.17426 0.81417 0.72398 0.61783 0.86035 0.88551 0.92723 0.05594 0.13603 0.20215 1.17444 0.81406 0.75138 0.62683 0.77281 0.83852 0.96699 0.04363 0.09002 0.23330 1.17439 0.81414 0.78642 0.24020 0.82833 0.89963 0.81202 -0.00634 0.09301 0.18769 1.17432 0.81413 0.75323 0.50988 0.91026 0.93401 0.79832 -0.00572 0.20173 0.23289 1.17440 0.81411 0.76176 0.47285 0.94639 0.91196 0.75901 0.03604 -0.00612 0.20097 1.17441 0.81414 0.76704 0.48650 0.85950 0.95498 0.77646 0.12093 0.16753 0.19631 1.17440 0.81406 0.74431 0.64787 0.79757 0.92947 0.85714 -0.05241 -0.01272 0.27138 0.51498 0.28708 0.51515 0.28950 0.51594 0.29199 0.51149 0.27053 0.51527 0.28466 0.51514 0.28360 0.51496 0.27749 0.51378 0.27797 0.51534 0.28462 0.51537 0.28535 0.51524 0.28487 0.51522 0.28498 0.51182 0.25285 0.51285 0.25392 0.51504 0.28390 0.51505 0.28421 0.51163 0.20207 0.51077 0.23096 0.51455 0.28530 0.51458 0.28546 0.51013 0.21876 0.51283 0.22429 0.51146 0.27289 0.51149 0.27305 0.51434 0.25507 0.51435 0.25513 0.51216 0.22304 0.51234 0.22959 0.51193 0.23340 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 Br S O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.020331 0.214800 -0.240502 -0.058564 -0.053092 -0.384139 -0.378866 -0.394273 -0.352525 -0.395496 -0.394418 -0.368000 -0.390130 -0.712830 -0.393147 -0.735247 -0.397449 -0.311988 0.170512 -0.323046 -0.071377 -0.317784 -0.171060 0.197938 0.195345 0.192077 0.217981 0.200072 0.201265 0.207548 0.208255 0.200049 0.199278 0.199888 0.199800 0.235326 0.233233 0.201060 0.200731 0.286309 0.258272 0.200144 0.199962 0.271110 0.262883 0.215650 0.215460 0.230592 0.230524 0.264798 0.258070 0.254672 0.00000 -9.96905 -9.95661 -9.94995 -9.94247 -9.94239 -9.93549 -9.93093 -9.92459 -9.91892 -9.89753 -9.89711 -9.89352 -9.89323 -9.89220 -9.89055 -9.89023 -9.88976 -7.65421 -5.67732 -5.67354 -5.66318 -0.98533 -0.87788 -0.86621 -0.77902 -0.74187 -0.73623 -0.72805 -0.71123 -0.69597 -0.68260 -0.66441 -0.65750 -0.63134 -0.60338 -0.58874 -0.56650 -0.55010 -0.53299 -0.52743 -0.51914 -0.51569 -0.51077 -0.48886 -0.46973 -0.44493 -0.44200 -0.43608 -0.43289 -0.42288 -0.41858 -0.41554 -0.40536 -0.38926 -0.38872 -0.37781 -0.37524 -0.37193 -0.36620 -0.35954 -0.35342 -0.34981 -0.34640 -0.33523 -0.33250 -0.32781 -0.31345 -0.31212 -0.30804 -0.30702 -0.29730 -0.29607 -0.29179 -0.28613 -0.28257 -0.27949 -0.27654 -0.27581 -0.27223 -0.26407 -0.26350 -0.25910 -0.22815 -0.20884 -0.18551 -0.17373 -0.07369 -0.05330 -0.05166 -0.00424 0.02879 0.04087 0.04699 0.05208 0.05532 0.07326 0.07851 0.07888 0.08029 0.08219 0.09071 0.09978 0.10560 0.10826 0.10877 0.11441 0.12173 0.12891 0.13281 0.13382 0.13931 0.14161 0.14491 0.14800 0.15320 0.15522 0.16046 0.16300 0.16484 0.17528 0.17753 0.17960 0.18300 0.18814 0.18978 0.19135 0.19282 0.19725 0.20134 0.20408 0.21010 0.21344 0.21693 0.22167 0.22354 0.23119 0.23432 0.23703 0.23977 0.24523 0.25238 0.25381 0.26102 0.26405 0.27183 0.27788 0.28520 0.29272 0.29369 0.29807 0.30129 0.30376 0.30436 0.30820 0.31690 0.31903 0.32380 0.33040 0.33280 0.33846 0.34842 0.34935 0.35438 0.36490 0.36870 0.37035 0.37246 0.37464 0.38124 0.38772 0.38955 0.39188 0.39579 0.41393 0.41474 0.41797 0.43003 0.43937 0.44517 0.44956 0.45399 0.45772 0.45880 0.46564 0.46896 0.48140 0.48814 0.48897 0.49407 0.50642 0.51249 0.52725 0.52809 0.54359 0.54971 0.55329 0.56005 0.58042 0.58467 0.59880 0.62424 0.62909 0.63687 0.63712 0.66596 0.69318 0.69372 0.72742 0.73773 0.78220 0.81590 0.81991 0.82805 0.83624 0.85737 0.86281 0.87258 0.88788 0.90035 0.91273 0.92241 0.93603 0.94635 0.95252 0.95927 0.96557 0.96827 0.97148 0.99014 0.99326 0.99550 1.01909 1.02211 1.03024 1.04047 1.06716 1.07331 1.09227 1.10589 1.11220 1.11321 1.12913 1.13746 1.14702 1.15494 1.16053 1.16424 1.16859 1.17400 1.18042 1.18183 1.20614 1.22179 1.25605 1.27922 1.32494 1.33073 1.34941 1.36644 1.39382 1.43954 1.46521 1.51337 1.56621 1.78177 5.16297 5.18028 5.20835 7.38230 7.41907 22.28195 22.44968 22.46842 22.49979 22.53158 22.54230 22.56005 22.56968 22.59163 22.61038 22.61662 22.62094 22.64665 22.66999 22.68122 22.68618 22.68940 22.70873 31.51200 31.51549 41.55106 191.61347 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.21444 0.78844 0.98667 1.31239 1.36038 0.22794 0.49087 0.55415 0.00960 0.02398 0.02113 0.74106 1.22733 0.97794 1.00907 1.06794 0.87540 1.80450 1.79508 1.79485 0.21072 0.21216 0.21240 0.76782 0.64715 0.64148 0.78683 0.54182 0.57594 1.13235 0.85933 0.94692 0.90135 0.96960 1.18038 1.27897 0.16094 0.37705 0.45148 1.15942 0.83087 0.83850 0.71998 0.92198 1.00711 1.07980 0.07008 0.17501 0.22700 1.15969 0.83039 0.88316 0.73474 1.05886 1.00187 0.88573 0.12565 0.06734 0.30067 1.17430 0.81423 0.72272 0.62077 0.85825 0.88087 0.91418 0.05032 0.14478 0.19075 1.17430 0.81417 0.72447 0.61650 0.85305 0.88166 0.92260 0.04592 0.14239 0.21057 1.17431 0.81421 0.72344 0.62045 0.85767 0.88091 0.91314 0.04828 0.14550 0.20839 1.17435 0.81417 0.73170 0.63582 0.81331 0.86339 0.94710 0.02000 0.12845 0.20489 1.17431 0.81421 0.72334 0.62004 0.85883 0.88081 0.91207 0.04965 0.14812 0.20421 1.17431 0.81421 0.72326 0.62033 0.85887 0.88106 0.91193 0.04964 0.14745 0.20343 1.17438 0.81417 0.73672 0.60909 0.82829 0.89946 0.88994 0.10952 0.18459 0.12730 1.17431 0.81421 0.72350 0.62059 0.85671 0.88166 0.91358 0.04664 0.14620 0.20472 1.17446 0.81411 0.72994 0.77507 0.91837 0.87207 0.79524 0.27156 0.17033 0.13996 1.17430 0.81424 0.72254 0.62211 0.85602 0.88280 0.91485 0.05779 0.14385 0.18960 1.17438 0.81423 0.71949 0.76339 0.93580 0.88640 0.80394 0.29209 0.19790 0.11693 1.17427 0.81419 0.72387 0.62025 0.85278 0.88854 0.92825 0.05238 0.13905 0.20509 1.17444 0.81411 0.74841 0.62540 0.76511 0.84634 0.96199 0.03564 0.10118 0.21683 1.17442 0.81417 0.78504 0.25206 0.82610 0.88877 0.81289 0.00150 0.08769 0.18659 1.17434 0.81415 0.75325 0.52067 0.89799 0.93396 0.79606 -0.01094 0.20292 0.23504 1.17443 0.81414 0.76228 0.48792 0.94259 0.90294 0.75723 0.05363 -0.01660 0.20332 1.17442 0.81415 0.76800 0.49041 0.85516 0.95402 0.77765 0.10690 0.17080 0.19840 1.17449 0.81405 0.74600 0.65199 0.78238 0.91156 0.84795 -0.00931 -0.02244 0.26037 0.51337 0.29085 0.51365 0.29569 0.51441 0.29286 0.51243 0.27409 0.51370 0.29131 0.51382 0.28902 0.51664 0.27506 0.51082 0.27751 0.51377 0.29087 0.51380 0.29150 0.51378 0.29106 0.51368 0.29173 0.51483 0.25220 0.51519 0.24465 0.51370 0.28986 0.51367 0.29035 0.51394 0.20370 0.51415 0.23391 0.51335 0.29192 0.51345 0.29125 0.51002 0.22815 0.51287 0.22944 0.51215 0.27526 0.51202 0.27537 0.51297 0.26256 0.51313 0.26343 0.50961 0.22923 0.51114 0.22895 0.51329 0.22984 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 Br S O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.009994 0.110516 -0.258360 -0.029755 -0.048108 -0.371176 -0.385636 -0.386301 -0.333196 -0.385576 -0.384500 -0.373448 -0.382117 -0.661097 -0.378097 -0.704547 -0.398660 -0.289446 0.170781 -0.317447 -0.081881 -0.309929 -0.157052 0.195782 0.190662 0.192729 0.213482 0.194988 0.197161 0.208302 0.211667 0.195366 0.194706 0.195158 0.194589 0.232962 0.240165 0.196446 0.195982 0.282365 0.251941 0.194731 0.195304 0.261830 0.257685 0.212590 0.212615 0.224468 0.223434 0.261158 0.259908 0.256862 0.00000 -2.53291108e-01 6.64988809e-01 7.15038899e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6438 1.6902 1.8174 2.5641 -192.1188 -153.5187 -164.4979 1.5365 -24.1813 0.9133 -22.0736 16.5264 5.5472 1.5365 -24.1813 0.9133 2.6594 -2.5524 83.4782 0.0857 186.9875 235.4083 44.8387 1.9714 18.6833 -26.3410 -56698.8295 -845.1578 -677.6176 368.3821 -3200.8504 348.7603 15.4016 -526.7113 22.9240 -8494.9878 -9695.1510 -249.4130 -84.1653 -128.6408 86.1977 0 -1298.1761575 4.994E-9 1.904E-5 -16.4112129,12.286977,4.1242359,1.1423175,-17.9781805,0.6790368 C01 [X(C18H29Br1N2O1S1)] -0.2532911 0.6649888 0.7150389 @ 0.000011722 -0.000007941 0.000008080 0.000001703 -0.000014641 0.000026770 -0.000009089 0.000028141 -0.000015932 0.000006951 0.000009307 0.000016627 0.000033742 0.000007482 -0.000001941 0.000000557 0.000005695 -0.000001093 0.000002608 -0.000014937 0.000003045 0.000001471 -0.000001831 0.000004825 -0.000029015 -0.000003372 -0.000011580 -0.000000175 0.000004022 -0.000001735 -0.000000756 -0.000001054 0.000004193 0.000086660 -0.000050074 0.000087668 -0.000008984 0.000005846 -0.000004376 0.000012556 0.000028268 -0.000016818 0.000000886 -0.000012253 0.000006010 -0.000057818 0.000031554 -0.000090008 0.000025443 0.000021408 -0.000011333 -0.000045422 -0.000008279 0.000005415 0.000029472 -0.000011439 0.000004361 -0.000040191 -0.000024517 -0.000001603 0.000053421 -0.000011578 -0.000004833 -0.000011409 -0.000017115 0.000017589 -0.000051769 0.000019214 -0.000001554 -0.000003695 -0.000002755 -0.000006291 0.000001709 0.000002984 -0.000006651 0.000003765 0.000000761 0.000010846 -0.000003229 0.000015408 0.000003107 -0.000001026 -0.000001796 0.000007922 -0.000000222 0.000009029 0.000002437 -0.000010757 0.000012465 -0.000002904 -0.000001301 -0.000000344 -0.000001207 -0.000000463 -0.000004542 -0.000005266 0.000000751 0.000003781 -0.000009160 0.000000145 0.000007562 0.000002079 -0.000000489 -0.000003628 0.000007672 0.000002665 0.000004945 -0.000024394 -0.000002890 0.000027107 -0.000022753 0.000000710 -0.000007113 -0.000005184 0.000000702 0.000001523 -0.000009234 -0.000009699 0.000006332 0.000021065 -0.000008959 -0.000002805 0.000022150 -0.000000278 -0.000003784 0.000006140 -0.000000324 0.000006836 0.000001433 0.000002898 -0.000000095 0.000001248 0.000012360 -0.000006001 -0.000006017 -0.000003820 -0.000014431 -0.000003386 -0.000005468 -0.000006623 -0.000008845 0.000001255 -0.000011368 0.000011174 0.000005867 -0.000001348 0.000001084 0.000008300 -0.000005970 -0.000014034 -0.000007915 -0.000009800 -0.000007097 0.000006846 0.000001765 0.000012290 372.17439999999976 AuxInfo=1/0/N:10,11,8,13,6,15,7,17,21,20,9,12,18,16,22,14,23,19,1,5,4,3,2/CRV:9.3,10.3,15.3,17.3,18.3,20.2/rA:52BrSONN2CCCCCCCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s4s7;s8;s10;s4;s11;s2s4;s13;s2s12;s15;s3s17;s3s5;s19;s20;s5;s1s21s22;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000218891 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C18H29BrN2OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 372.17439999999976 0 1 AuxInfo=1/0/N:10,11,8,13,6,15,7,17,21,20,9,12,18,16,22,14,23,19,1,5,4,3,2/CRV:9.3,10.3,15.3,17.3,18.3,20.2/rA:52BrSONN2CCCCCCCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s4s7;s8;s10;s4;s11;s2s4;s13;s2s12;s15;s3s17;s3s5;s19;s20;s5;s1s21s22;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13852.inp" -scrdir="/scratch/" chk=000218891-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 000218891 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 79 32 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000241 0.000059 0.080284 0.023762 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.607378e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1718.9558431819 297 675 297 91 91 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 52 52 52 1.00e+00 60 F C18H29BrN2OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 372.17439999999976 AuxInfo=1/0/N:10,11,8,13,6,15,7,17,21,20,9,12,18,16,22,14,23,19,1,5,4,3,2/CRV:9.3,10.3,15.3,17.3,18.3,20.2/rA:52BrSONN2CCCCCCCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s4s7;s8;s10;s4;s11;s2s4;s13;s2s12;s15;s3s17;s3s5;s19;s20;s5;s1s21s22;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1575388 0.0202603 0.0201635 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= 19900 NPrTT= 97134 LenC2= 12649 LenP2D= 38452. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 297 RedAO= T EigKep= 1.17D-03 NBF= 297 NBsUse= 297 1.00D-06 EigRej= -1.00D+00 NBFU= 297 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= 253 253 256 257 258 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 1 1 -1297.76809462695 -1297.87826360272 -0.110168975773 -1298.14912276860 -0.270859165878 -1298.15325705322 -0.004134284620 -1298.17502273584 -0.021765682624 -1298.17591647984 -0.000893743993 -1298.17598457622 -0.000068096387 -1298.17601199684 -0.000027420616 -1298.17601284543 -0.000000848593 -1298.17601292862 -0.000000083191 -1298.17601296651 -0.000000037885 -1298.17601296897 -0.000000002465 -1298.17601296918 -0.000000000208 -1298.17601296913 0.000000000054 -1298.17601297 14 1.283580995429e+03 -6.470822723906e+03 2.170109872326e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 287341 IEndB= 287341 NGot= 939524096 MDV= 939341902 LenX= 939341902 LenY= 939253252 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. Using compressed storage, NAtomX= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 939523275 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= 530000000 NMat= 159 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= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 158 vectors produced by pass 0 Test12= 1.87D-14 1.00D-09 XBig12= 4.35D+02 1.21D+01. AX will form 158 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 1.87D-14 1.00D-09 XBig12= 1.82D+02 4.01D+00. 156 vectors produced by pass 2 Test12= 1.87D-14 1.00D-09 XBig12= 7.84D-01 1.57D-01. 155 vectors produced by pass 3 Test12= 1.87D-14 1.00D-09 XBig12= 1.19D-03 5.72D-03. 80 vectors produced by pass 4 Test12= 1.87D-14 1.00D-09 XBig12= 1.38D-07 3.63D-05. 9 vectors produced by pass 5 Test12= 1.87D-14 1.00D-09 XBig12= 1.02D-11 3.20D-07. 3 vectors produced by pass 6 Test12= 1.87D-14 1.00D-09 XBig12= 1.62D-15 5.93D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 717 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 250.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 371.384 23.378 208.817 3.412 4.435 169.963 501.938 49.837 399.231 10.806 13.902 312.353 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4126.200S 2017-11-28T18:42:00.000+01:00 -88.05387 -18.80025 -14.01434 -14.01173 -10.00411 -9.96904 -9.95661 -9.94995 -9.94246 -9.94239 -9.93549 -9.93092 -9.92458 -9.91892 -9.89752 -9.89710 -9.89351 -9.89322 -9.89219 -9.89055 -9.89023 -9.88975 -7.65421 -5.67731 -5.67354 -5.66318 -0.98533 -0.87788 -0.86620 -0.77902 -0.74187 -0.73622 -0.72804 -0.71123 -0.69597 -0.68260 -0.66441 -0.65749 -0.63134 -0.60338 -0.58874 -0.56650 -0.55010 -0.53298 -0.52743 -0.51913 -0.51569 -0.51077 -0.48885 -0.46973 -0.44493 -0.44199 -0.43607 -0.43288 -0.42288 -0.41857 -0.41554 -0.40535 -0.38926 -0.38872 -0.37780 -0.37524 -0.37192 -0.36620 -0.35954 -0.35342 -0.34980 -0.34640 -0.33523 -0.33250 -0.32780 -0.31345 -0.31212 -0.30804 -0.30701 -0.29730 -0.29607 -0.29179 -0.28613 -0.28257 -0.27948 -0.27654 -0.27581 -0.27223 -0.26406 -0.26350 -0.25910 -0.22815 -0.20884 -0.18550 -0.17373 -0.07369 -0.05330 -0.05166 -0.00424 0.02879 0.04087 0.04705 0.05207 0.05537 0.07326 0.07852 0.07888 0.08029 0.08218 0.09071 0.09978 0.10560 0.10826 0.10877 0.11441 0.12173 0.12891 0.13281 0.13382 0.13931 0.14161 0.14490 0.14799 0.15320 0.15521 0.16046 0.16300 0.16484 0.17528 0.17753 0.17959 0.18300 0.18814 0.18979 0.19136 0.19282 0.19725 0.20135 0.20408 0.21010 0.21344 0.21692 0.22167 0.22355 0.23119 0.23432 0.23703 0.23977 0.24523 0.25238 0.25385 0.26102 0.26406 0.27183 0.27788 0.28520 0.29273 0.29372 0.29810 0.30130 0.30377 0.30437 0.30821 0.31691 0.31906 0.32381 0.33040 0.33280 0.33845 0.34843 0.34936 0.35439 0.36490 0.36871 0.37035 0.37247 0.37463 0.38124 0.38774 0.38955 0.39188 0.39580 0.41395 0.41475 0.41797 0.43006 0.43937 0.44516 0.44956 0.45399 0.45770 0.45878 0.46562 0.46897 0.48140 0.48814 0.48897 0.49407 0.50641 0.51249 0.52725 0.52808 0.54359 0.54972 0.55329 0.56005 0.58042 0.58464 0.59880 0.62421 0.62911 0.63683 0.63710 0.66595 0.69315 0.69373 0.72742 0.73775 0.78221 0.81589 0.81991 0.82805 0.83624 0.85736 0.86283 0.87257 0.88789 0.90036 0.91273 0.92242 0.93603 0.94636 0.95253 0.95928 0.96557 0.96827 0.97148 0.99015 0.99327 0.99551 1.01911 1.02211 1.03025 1.04047 1.06716 1.07331 1.09227 1.10589 1.11220 1.11321 1.12916 1.13746 1.14702 1.15495 1.16053 1.16425 1.16860 1.17401 1.18043 1.18184 1.20615 1.22179 1.25606 1.27923 1.32495 1.33075 1.34944 1.36644 1.39383 1.43955 1.46523 1.51337 1.56621 1.78176 5.16293 5.18028 5.20834 7.38229 7.41907 22.28195 22.44969 22.46842 22.49980 22.53159 22.54231 22.56005 22.56968 22.59164 22.61038 22.61663 22.62095 22.64666 22.67000 22.68123 22.68619 22.68941 22.70874 31.51200 31.51549 41.55106 191.61348 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 Br S O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.010014 0.110468 -0.258340 -0.029875 -0.048096 -0.371135 -0.385711 -0.386286 -0.332917 -0.385560 -0.384490 -0.373355 -0.382111 -0.661086 -0.378078 -0.704561 -0.398551 -0.289549 0.170772 -0.317476 -0.081796 -0.309790 -0.157186 0.195773 0.190646 0.192723 0.213486 0.194979 0.197154 0.208244 0.211599 0.195358 0.194697 0.195150 0.194582 0.232945 0.240152 0.196440 0.195977 0.282375 0.251943 0.194722 0.195295 0.261840 0.257682 0.212564 0.212587 0.224487 0.223457 0.261125 0.259877 0.256836 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 Br S O N N C C C C C C C C C C C C C C C C C C 0.010014 0.110468 -0.258340 -0.029875 -0.048096 0.015284 0.020498 0.005847 0.086926 0.004496 0.005242 0.099742 0.010306 -0.126769 0.011939 -0.185039 0.026600 0.158395 0.170772 -0.056351 0.178080 -0.052954 -0.157186 0.00000 2.59381382e-01 5.94800006e-01 -7.72396106e-01 3.71384180e+02 2.33776688e+01 2.08816788e+02 3.41233972e+00 4.43457325e+00 1.69962865e+02 -35.4979 -4.0842 -2.7639 -0.0015 0.0013 0.0015 1.4571 6.9107 14.2693 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -24.8227 4.3469 11.8090 15.2450 23.4318 36.5287 43.0795 61.5666 64.8584 81.4449 89.1789 102.6356 104.3579 115.9478 134.5895 136.6739 138.5704 156.1410 161.9609 175.0148 214.4036 236.2023 276.1016 300.5094 305.3678 343.7161 377.0228 407.7316 420.0884 425.0027 460.4670 471.6389 489.1321 507.8120 511.2815 524.2217 615.8949 633.8657 647.6504 664.9250 718.7784 723.4237 735.7786 736.5708 758.6764 791.2714 806.5364 813.5050 827.4883 840.4045 874.2118 899.9403 905.1754 909.4143 911.0183 942.3108 960.9464 963.2951 963.7964 985.1467 990.7246 999.0245 1018.9909 1025.6734 1038.6734 1051.1800 1071.1207 1073.7608 1077.9305 1081.8134 1085.0233 1098.4757 1107.9662 1122.9719 1125.9988 1148.9006 1152.0411 1190.9285 1201.5629 1207.4136 1223.1498 1235.3053 1243.1971 1250.2975 1254.9216 1261.2688 1269.2594 1275.1380 1282.2376 1282.9937 1286.2827 1293.6748 1295.9626 1299.7449 1306.9099 1308.5758 1322.6185 1328.4811 1334.2868 1341.7401 1351.6176 1354.8713 1357.9951 1374.7527 1376.0784 1438.5750 1450.5864 1455.2417 1458.4535 1458.9358 1462.5720 1463.4938 1465.2019 1468.1548 1473.0583 1476.7513 1481.2333 1485.8597 1488.5357 1539.7828 1571.3701 2906.5092 2949.4123 2950.0374 2952.0042 2954.0334 2959.1044 2964.5222 2975.0837 2983.0800 2987.7650 2988.4610 2995.7975 2999.0671 3007.3215 3007.6231 3018.5774 3025.2785 3032.2233 3036.7467 3044.7826 3051.0221 3059.6188 3073.3832 3078.5693 3108.6904 3149.2679 3153.3401 3164.7375 3185.7046 1.8637 4.2535 5.3739 4.5349 4.9050 6.0814 4.7362 1.8569 4.6795 3.9069 4.9583 2.6993 2.3194 3.2518 2.3984 2.5140 2.6037 2.4483 3.2800 3.8049 5.5676 4.5727 3.7889 6.7376 5.7246 3.0806 3.1964 3.1142 3.7686 3.4912 3.8713 3.3959 3.1804 2.9139 4.3666 4.1284 7.9803 4.8700 8.4142 3.0172 1.0603 1.0743 1.0981 4.8638 1.1287 1.1803 2.6214 7.1832 1.5002 1.2341 1.7596 1.3035 1.5382 3.1595 1.3973 8.4183 5.5866 1.2486 1.3006 3.4380 4.9433 1.9347 1.1764 2.1859 3.7901 2.7921 2.5251 2.6131 2.6441 2.1021 2.2716 2.1784 2.4622 1.3644 1.4198 1.3953 1.3633 1.5490 1.2926 1.2570 1.3928 1.3143 1.4389 1.2608 2.5668 1.3159 1.3134 1.1550 1.0729 1.6793 1.1216 1.1156 1.1275 1.2901 1.1982 1.4246 5.4909 1.4951 1.4130 1.9949 1.6008 1.7077 1.6260 1.4112 1.6653 2.1968 1.0897 1.0811 1.0741 1.0723 1.0732 1.0797 1.0774 1.0960 1.1019 1.1012 1.0989 1.0993 1.1008 7.3636 6.4303 1.0681 1.0586 1.0586 1.0592 1.0591 1.0593 1.0586 1.0613 1.0960 1.0610 1.0960 1.0998 1.0565 1.0934 1.0688 1.0956 1.1014 1.0584 1.1040 1.1045 1.1031 1.0576 1.1078 1.1030 1.1093 1.1117 1.0931 1.0896 1.0982 0.0007 0.0000 0.0004 0.0006 0.0016 0.0048 0.0052 0.0041 0.0116 0.0153 0.0232 0.0168 0.0149 0.0258 0.0256 0.0277 0.0295 0.0352 0.0507 0.0687 0.1508 0.1503 0.1702 0.3585 0.3145 0.2144 0.2677 0.3050 0.3918 0.3715 0.4836 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