Gaussian 09 GINC-KIMIK2033 CBGUSER 000231537 EM64L-G09RevD.01 21-Dec-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 504.08499999999964 0 1 AuxInfo=1/0/N:29,30,23,25,24,26,15,17,16,18,11,13,12,14,19,21,20,22,9,10,7,8,27,28,5,6,1,2,3,4/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:50BrBrOOCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s5;s6;s5;s6;s7;s8;s7;s8;s9;s10;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s1s19s21;s2s20s22;s23s25;s24s26;s3;s4;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18192.inp" -scrdir="/scratch/" chk=000231537.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 000231537 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 79 79 16 16 12 12 12 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 1 78.9183361 78.9183361 15.9949146 15.9949146 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 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 3 3 0 0 0 0 0 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 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 R53 1 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 29 30 27 28 5 31 6 32 6 7 9 8 10 11 13 12 14 15 17 16 18 19 33 20 34 21 35 22 36 23 37 24 38 25 39 26 40 27 41 28 42 27 43 28 44 29 45 30 46 29 47 30 48 49 50 1.9125 1.9138 1.4447 0.9842 1.4455 0.9855 1.5864 1.5262 1.5258 1.526 1.5218 1.4041 1.4018 1.4031 1.402 1.4015 1.4034 1.4032 1.4011 1.397 1.0907 1.3972 1.0954 1.3979 1.0983 1.3982 1.092 1.3981 1.0916 1.397 1.092 1.3965 1.0935 1.3974 1.0938 1.3963 1.0905 1.3962 1.0905 1.3955 1.0911 1.3953 1.0904 1.398 1.0894 1.3986 1.0885 1.3988 1.0895 1.3984 1.0885 1.0892 1.0884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 3 3 3 6 6 7 4 4 4 5 5 8 5 5 11 6 6 12 5 5 15 6 6 16 7 7 19 8 8 20 7 7 21 8 8 22 9 9 23 10 10 24 9 9 25 10 10 26 11 11 27 12 12 28 13 13 27 14 14 28 15 15 29 16 16 30 17 17 29 18 18 30 1 1 19 2 2 20 23 23 25 24 24 26 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 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 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 32 6 7 9 7 9 9 5 8 10 8 10 10 11 13 13 12 14 14 15 17 17 16 18 18 19 33 33 20 34 34 21 35 35 22 36 36 23 37 37 24 38 38 25 39 39 26 40 40 27 41 41 28 42 42 27 43 43 28 44 44 29 45 45 30 46 46 29 47 47 30 48 48 19 21 21 20 22 22 25 49 49 26 50 50 110.6545 111.0754 103.8532 108.2326 108.6523 113.7966 110.6166 111.2888 105.8934 109.6154 104.2052 112.9807 114.4558 109.1943 119.0209 121.7175 119.2512 120.4194 120.1216 119.4141 121.5406 119.0141 119.4444 118.9517 121.201 119.8242 120.7476 120.0645 119.1872 120.5332 119.8135 119.6528 120.5706 120.0913 119.335 120.5818 120.1064 119.304 120.1473 120.476 119.3757 120.0181 119.5974 120.3837 120.3076 119.6062 120.0845 119.9284 120.1055 119.9651 118.9109 120.1445 120.9446 118.999 120.0445 120.9557 119.1161 119.9123 120.9709 118.9487 120.0504 121.0002 120.2171 119.7619 120.0207 120.1138 119.8416 120.0445 120.07 119.8602 120.0696 120.2375 119.7589 120.0035 119.2283 119.3686 121.4031 119.256 119.2436 121.5002 119.8135 120.1074 120.0791 119.8774 120.0585 120.0641 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 31 31 31 32 32 32 3 3 3 7 7 7 9 9 9 3 3 6 6 9 9 3 3 6 6 7 7 4 4 5 5 10 10 4 4 5 5 8 8 5 5 13 13 5 5 11 11 6 6 14 14 6 6 12 12 5 5 17 17 5 5 15 15 6 6 18 18 6 6 16 16 7 7 33 33 8 8 34 34 7 7 35 35 8 8 36 36 9 9 37 37 10 10 38 38 9 9 39 39 10 10 40 40 11 11 41 41 12 12 42 42 13 13 43 43 14 14 44 44 15 15 45 45 16 16 46 46 17 17 47 47 18 18 48 48 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 29 29 29 29 30 30 30 30 6 7 9 5 8 10 4 8 10 4 8 10 4 8 10 11 13 11 13 11 13 15 17 15 17 15 17 12 14 12 14 12 14 16 18 16 18 16 18 19 33 19 33 21 35 21 35 20 34 20 34 22 36 22 36 23 37 23 37 25 39 25 39 24 38 24 38 26 40 26 40 27 41 27 41 28 42 28 42 27 43 27 43 28 44 28 44 29 45 29 45 30 46 30 46 29 47 29 47 30 48 30 48 1 21 1 21 2 22 2 22 1 19 1 19 2 20 2 20 25 49 25 49 26 50 26 50 23 49 23 49 24 50 24 50 -172.1783 66.5711 -54.4027 -60.345 61.8243 178.5841 172.8533 52.8608 -72.9549 -69.6988 170.3086 44.4929 56.4478 -63.5447 170.6395 -34.9924 146.1941 -149.8763 31.3102 84.3317 -94.4817 148.094 -32.2471 -98.5159 81.143 29.0202 -151.3209 -179.5363 2.9147 -61.702 120.749 66.8908 -110.6582 -28.495 153.2589 -143.6743 38.0796 88.5571 -89.689 -179.0948 1.2245 -0.2516 -179.9323 179.0884 -1.5627 0.2776 179.6265 -179.1944 1.0581 -1.6282 178.6244 179.2136 0.2418 1.64 -177.3318 179.7296 -0.6595 0.0722 179.683 -179.8035 -0.2656 -0.1374 179.4006 -178.5584 1.7664 -0.2876 -179.9628 178.3507 -2.0199 0.1197 179.7491 0.1485 -179.814 179.8319 -0.1305 0.5133 -179.8205 -179.7389 -0.0727 -0.2007 179.4968 -179.5545 0.143 -0.536 179.7815 178.444 -1.2385 0.0355 179.818 -179.5796 0.2029 0.2871 -179.8455 179.9597 -0.1729 0.0948 179.9021 -179.4409 0.3664 0.049 179.9113 -179.5809 0.2814 179.8544 -0.0703 -0.1835 179.8918 -179.553 0.6186 0.784 -179.0445 -179.8283 0.0964 0.4775 -179.5979 179.564 -0.6075 -0.7566 179.0719 -0.0788 179.9099 -179.8607 0.128 -0.1181 179.8977 -179.9852 0.0305 0.0137 -179.975 -179.7932 0.2181 -0.0503 179.9339 -179.9123 0.072 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 284 300 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= 23871 NPrTT= 120955 LenC2= 21371 LenP2D= 66298. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 342 RedAO= T EigKep= 5.33D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 284 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00144 0.00429 0.00501 0.00748 0.00901 0.01052 0.01461 0.01471 0.01578 0.01622 0.01840 0.01999 0.02063 0.02076 0.02079 0.02083 0.02090 0.02092 0.02103 0.02105 0.02107 0.02109 0.02109 0.02111 0.02112 0.02115 0.02115 0.02116 0.02117 0.02119 0.02122 0.02130 0.02131 0.02133 0.02134 0.02137 0.02140 0.02142 0.02152 0.02173 0.02411 0.02625 0.02790 0.05482 0.07104 0.07870 0.08922 0.09170 0.10892 0.15173 0.15768 0.15881 0.15990 0.15999 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16001 0.16005 0.16009 0.16012 0.16022 0.16029 0.16101 0.16413 0.17576 0.17782 0.18238 0.18950 0.19827 0.21912 0.21996 0.22004 0.22005 0.22016 0.22034 0.22553 0.22803 0.23088 0.23549 0.23800 0.23943 0.24220 0.24574 0.24995 0.25028 0.27182 0.27980 0.29559 0.31113 0.32015 0.32704 0.33657 0.33914 0.34436 0.34499 0.34597 0.34685 0.34696 0.34746 0.34756 0.34763 0.34774 0.34782 0.34873 0.34890 0.34924 0.34985 0.34994 0.35076 0.38026 0.39080 0.39667 0.40867 0.41576 0.41686 0.41760 0.41943 0.41992 0.42158 0.43399 0.44394 0.45047 0.45402 0.45505 0.45634 0.45692 0.45813 0.45904 0.45926 0.46010 0.46042 0.46140 0.46166 0.46261 0.46424 0.47123 0.49533 0.50594 0.52397 RFO step: Lambda=-1.78728457D-07. 1 2 0.00085022 0.00000046 0.00000040 0.00000016 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 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 3.71551 3.71673 2.79736 1.87116 2.79198 1.87882 3.06112 2.92421 2.93310 2.93351 2.91177 2.67646 2.68123 2.68342 2.67543 2.68374 2.69112 2.67778 2.67799 2.66959 2.06699 2.66647 2.06213 2.66819 2.06589 2.67230 2.06665 2.67082 2.06734 2.66813 2.06617 2.66806 2.06871 2.66815 2.06754 2.66117 2.06705 2.66501 2.06705 2.66162 2.06683 2.65853 2.06679 2.67000 2.07017 2.67147 2.07117 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2.10058 2.08613 2.09644 2.09963 2.08827 2.09529 2.10027 2.08595 2.09694 2.10278 2.08539 2.09501 2.08482 2.08536 2.11300 2.08460 2.08468 2.11384 2.08458 2.09934 2.09926 2.08289 2.10010 2.10020 -2.49575 1.66585 -0.44886 -0.88792 1.23968 -3.00552 2.93417 0.84408 -1.32175 -1.26998 2.92311 0.75728 0.89821 -1.19188 2.92548 -0.47103 2.71141 -2.52915 0.65329 1.60837 -1.49238 2.48695 -0.65557 -1.77708 1.36359 0.40201 -2.74050 3.03644 -0.04463 -1.18888 2.01323 1.02695 -2.05412 -0.51062 2.69528 -2.54064 0.66526 1.53760 -1.53968 -3.09666 0.07648 0.00599 -3.10405 3.10050 -0.06067 -0.00059 3.12142 -3.11747 0.02611 -0.03523 3.10836 3.11370 0.00401 0.03060 -3.07909 -3.13536 -0.02116 0.00715 3.12135 3.13240 -0.02978 -0.01008 3.11092 -3.08439 0.06835 -0.00525 -3.13570 3.08167 -0.07640 0.00452 3.12964 -0.00280 -3.13814 3.10767 -0.02767 0.01418 -3.13868 -3.12939 0.00095 -0.00786 3.12854 -3.12991 0.00649 -0.00494 -3.14059 3.10517 -0.03048 -0.00014 3.13240 -3.11440 0.01814 0.00477 -3.13785 3.13507 -0.00754 0.00601 3.13926 -3.11506 0.01819 -0.00332 3.13279 -3.12848 0.00763 3.14110 -0.00597 -0.00676 3.12935 -3.14107 0.01268 0.01182 -3.11762 -3.13585 0.01122 0.01096 -3.12516 3.13652 -0.01722 -0.01104 3.11840 -0.00410 3.13582 -3.13659 0.00333 -0.00346 3.14154 3.13916 0.00097 0.00118 -3.13874 -3.13202 0.01125 0.00274 3.14093 -3.13333 0.00485 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000121 0.000018 0.005010 0.000850 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.734460e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 29 30 27 28 5 31 6 32 6 7 9 8 10 11 13 12 14 15 17 16 18 19 33 20 34 21 35 22 36 23 37 24 38 25 39 26 40 27 41 28 42 27 43 28 44 29 45 30 46 29 47 30 48 49 50 1.9662 1.9668 1.4803 0.9902 1.4775 0.9942 1.6199 1.5474 1.5521 1.5523 1.5408 1.4163 1.4188 1.42 1.4158 1.4202 1.4241 1.417 1.4171 1.4127 1.0938 1.411 1.0912 1.4119 1.0932 1.4141 1.0936 1.4133 1.094 1.4119 1.0934 1.4119 1.0947 1.4119 1.0941 1.4082 1.0938 1.4103 1.0938 1.4085 1.0937 1.4068 1.0937 1.4129 1.0955 1.4137 1.096 1.4134 1.0955 1.4134 1.0959 1.0954 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 6 3 3 3 6 6 7 4 4 4 5 5 8 5 5 11 6 6 12 5 5 15 6 6 16 7 7 19 8 8 20 7 7 21 8 8 22 9 9 23 10 10 24 9 9 25 10 10 26 11 11 27 12 12 28 13 13 27 14 14 28 15 15 29 16 16 30 17 17 29 18 18 30 1 1 19 2 2 20 23 23 25 24 24 26 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 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 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 32 6 7 9 7 9 9 5 8 10 8 10 10 11 13 13 12 14 14 15 17 17 16 18 18 19 33 33 20 34 34 21 35 35 22 36 36 23 37 37 24 38 38 25 39 39 26 40 40 27 41 41 28 42 42 27 43 43 28 44 44 29 45 45 30 46 46 29 47 47 30 48 48 19 21 21 20 22 22 25 49 49 26 50 50 108.7225 108.0018 106.6667 108.727 108.1811 112.4908 109.1169 111.4571 106.1929 109.3829 105.9683 112.7175 113.7803 108.4985 119.0177 122.7959 118.1466 121.5685 120.1751 118.1673 122.2154 119.3261 118.4585 118.8868 121.9229 119.0881 121.5264 119.9121 118.5377 121.1546 119.9513 118.894 121.1468 119.508 119.3357 121.4751 119.9252 118.5753 120.7153 119.7525 119.5137 120.4823 119.1291 120.3855 120.6963 119.82 119.4735 120.3075 119.9799 119.7058 118.8842 120.4235 120.6913 119.1689 120.2486 120.5793 119.2284 120.1203 120.6506 118.8895 120.3521 120.7575 120.356 119.5247 120.1173 120.3007 119.6487 120.0505 120.3364 119.5143 120.1475 120.4805 119.4825 120.0363 119.4519 119.4829 121.0644 119.4417 119.4442 121.1105 119.4351 120.2842 120.2807 119.3399 120.3272 120.3326 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 31 31 31 32 32 32 3 3 3 7 7 7 9 9 9 3 3 6 6 9 9 3 3 6 6 7 7 4 4 5 5 10 10 4 4 5 5 8 8 5 5 13 13 5 5 11 11 6 6 14 14 6 6 12 12 5 5 17 17 5 5 15 15 6 6 18 18 6 6 16 16 7 7 33 33 8 8 34 34 7 7 35 35 8 8 36 36 9 9 37 37 10 10 38 38 9 9 39 39 10 10 40 40 11 11 41 41 12 12 42 42 13 13 43 43 14 14 44 44 15 15 45 45 16 16 46 46 17 17 47 47 18 18 48 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 29 29 29 29 30 30 30 6 7 9 5 8 10 4 8 10 4 8 10 4 8 10 11 13 11 13 11 13 15 17 15 17 15 17 12 14 12 14 12 14 16 18 16 18 16 18 19 33 19 33 21 35 21 35 20 34 20 34 22 36 22 36 23 37 23 37 25 39 25 39 24 38 24 38 26 40 26 40 27 41 27 41 28 42 28 42 27 43 27 43 28 44 28 44 29 45 29 45 30 46 30 46 29 47 29 47 30 48 30 48 1 21 1 21 2 22 2 22 1 19 1 19 2 20 2 20 25 49 25 49 26 50 26 50 23 49 23 49 24 50 24 -143.0125 95.4454 -25.7451 -51.0209 70.8812 -172.3421 168.0898 48.3386 -75.742 -72.7877 167.4611 43.3805 51.4434 -68.3078 167.6116 -26.9729 155.3693 -144.8855 37.4568 92.1867 -85.4711 142.467 -37.5653 -101.8541 78.1136 22.9831 -157.0492 173.9983 -2.5067 -68.1109 115.3841 58.833 -117.672 -29.2441 154.466 -145.5436 38.1664 88.1264 -88.1635 -177.422 4.3756 0.3451 -177.8573 177.6416 -3.4874 -0.0355 178.8355 -178.6077 1.5113 -2.0349 178.0841 178.3925 0.2164 1.7702 -176.4059 -179.6286 -1.1969 0.4034 178.8351 179.4611 -1.7049 -0.57 178.264 -176.7099 3.9309 -0.3132 -179.6724 176.5539 -4.3969 0.2712 179.3204 -0.1616 -179.803 178.0647 -1.5766 0.8163 -179.8345 -179.3015 0.0478 -0.4495 179.2489 -179.3224 0.376 -0.2875 -179.9411 177.9124 -1.7411 -0.0074 179.4753 -178.4428 1.0399 0.2769 -179.7855 179.628 -0.4344 0.3417 179.8689 -178.4963 1.0309 -0.1933 179.4941 -179.2452 0.4422 179.9687 -0.341 -0.3909 179.2993 -179.9616 0.7353 0.6913 -178.6118 -179.6679 0.642 0.6353 -179.0548 179.7013 -0.9956 -0.6465 178.6565 -0.2307 179.672 -179.7104 0.1923 -0.1929 179.9935 179.8697 0.0561 0.0644 -179.8383 -179.4598 0.6375 0.1516 179.9652 -179.534 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 504.08499999999964 AuxInfo=1/0/N:29,30,23,25,24,26,15,17,16,18,11,13,12,14,19,21,20,22,9,10,7,8,27,28,5,6,1,2,3,4/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:50BrBrOOCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s5;s6;s5;s6;s7;s8;s7;s8;s9;s10;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s1s19s21;s2s20s22;s23s25;s24s26;s3;s4;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.149269 0.000000 6.808699 6.659607 0.000000 7.046498 6.846377 3.631922 0.000000 6.228151 7.011288 1.444747 2.421183 0.000000 7.047898 6.226636 2.387770 1.445530 1.586384 0.000000 4.702470 8.497731 2.407531 3.047204 1.526165 2.607597 0.000000 8.524310 4.700682 2.820125 2.428874 2.595329 1.526037 3.952237 0.000000 6.912424 6.973498 2.413556 2.850497 1.525762 2.559122 2.519521 3.101738 0.000000 6.794570 6.869145 3.051726 2.342049 2.613715 1.521831 3.021681 2.484315 3.929987 0.000000 4.170906 9.348239 2.775291 4.438154 2.525849 3.847771 1.404120 5.035804 3.287644 4.138317 0.000000 9.079368 4.173112 2.692865 3.744467 3.174491 2.542809 4.535340 1.403129 3.781545 3.107210 5.336130 0.000000 4.174061 9.202610 3.660087 2.884471 2.558063 2.999995 1.401799 4.512593 3.412320 3.096640 2.420777 5.348371 0.000000 9.508100 4.172988 4.120360 2.719759 3.678499 2.538073 5.006387 1.402013 3.760822 3.495522 6.190076 2.422121 5.366012 0.000000 6.567184 8.075710 3.671543 3.210966 2.555260 3.477758 2.896766 4.226351 1.401510 4.764201 3.612055 5.099949 3.386047 4.633882 0.000000 7.262773 7.314309 4.437901 2.641784 3.823190 2.520351 4.065911 3.286407 4.974956 1.403159 5.260727 4.083166 3.687626 3.859082 5.598039 0.000000 8.199518 6.099909 2.767544 3.761616 2.524810 3.285593 3.769787 3.163905 1.403413 4.715924 4.344781 3.520281 4.774508 3.649293 2.422307 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5.082338 2.340308 4.169117 2.723383 4.493782 3.381457 5.023453 2.170662 5.784472 4.365523 4.047944 3.669324 5.535571 1.093372 5.791268 3.430947 6.555132 5.366323 5.069685 4.813210 6.643826 2.179602 6.859125 3.911947 6.237272 5.543746 7.241851 3.443048 5.954606 3.275643 6.385054 4.665844 3.214084 3.415824 5.369609 0.000000 8.886299 5.409329 2.558515 3.973988 2.758530 3.250415 4.211005 2.742560 2.185605 4.603473 4.830524 2.962212 5.269365 3.179147 3.439278 5.727421 1.094714 5.065886 6.215921 3.525180 6.564488 3.718449 3.915381 6.978821 2.170883 6.446719 6.950808 3.850190 3.438008 7.293309 2.292970 3.546913 4.491255 3.350302 5.287450 3.710097 4.349807 5.798862 0.000000 6.532344 7.460050 2.299067 4.117025 2.760513 2.803147 2.925608 3.468071 4.273606 2.180560 3.232114 3.255345 3.744783 4.864399 5.324106 3.437362 4.939846 1.094096 4.216415 4.547153 4.618150 5.821091 6.649671 3.916288 6.345316 2.172922 4.807815 5.674864 7.090230 3.440324 3.204152 4.716151 3.222969 2.432554 4.099820 5.404855 5.302493 4.337630 4.595778 0.000000 3.033048 11.571098 4.792090 6.550137 4.735398 5.986466 3.457367 7.219437 5.446028 5.959942 2.181089 7.459524 3.918533 8.401642 5.475281 6.969857 6.530024 5.421386 1.093838 8.769576 3.444384 9.594958 6.553308 7.443945 7.453563 6.020443 2.179918 9.739370 7.469453 7.023240 4.831414 6.722091 2.489342 6.789229 5.011615 8.537890 4.923115 7.584066 6.864162 4.844726 0.000000 11.187438 3.033182 4.534866 5.921103 5.330562 4.771575 6.663795 3.455175 5.854169 5.099835 7.238965 2.177735 7.610674 3.912709 7.242084 5.887501 5.242116 5.102557 8.570313 1.093836 8.885439 3.444004 7.979144 6.582880 6.223418 5.890675 9.300315 2.180561 7.543302 6.588533 4.875801 6.119652 6.812252 2.489356 7.497942 5.005430 7.889694 6.240775 4.204991 4.875471 9.147474 0.000000 3.033283 11.433658 5.872011 4.710111 4.780160 5.091708 3.453718 6.641325 5.437354 4.854676 3.911224 7.535225 2.177086 7.398161 5.006555 5.014428 6.857442 5.173376 3.443943 8.918724 1.093722 8.805877 6.145014 5.463176 7.725494 5.609087 2.179605 9.468781 7.425784 5.751481 6.372052 5.086561 5.004387 7.297560 2.496406 7.043282 3.997887 5.184521 7.418400 5.454185 4.349337 9.665429 0.000000 11.830052 3.033159 6.060902 4.769835 5.781202 4.754617 7.193026 3.456924 5.553649 5.657693 8.330579 3.918670 7.606876 2.181505 6.414913 5.835484 4.912762 6.649143 9.629692 3.445624 9.003724 1.093700 6.697351 6.941022 5.281074 7.635868 9.912030 2.179248 6.188423 7.771560 6.385321 4.604185 8.332893 5.009650 6.981572 2.490096 7.130724 5.379380 4.488685 6.867175 10.511042 4.349567 9.476516 0.000000 7.658199 9.733765 5.797751 4.990250 4.774873 5.598521 4.944794 6.262833 3.449883 6.892712 5.540116 7.301390 5.066695 6.276209 2.173382 7.578456 3.916380 7.705073 6.171383 8.180786 5.749778 7.279204 1.095485 8.881243 3.436120 8.989126 6.252084 8.153835 2.179377 9.524827 5.506901 4.137984 5.872176 7.618593 5.033174 5.785730 2.492182 7.246520 5.010856 7.491658 6.872220 9.055828 6.193064 7.566138 0.000000 8.237165 8.754221 6.604707 4.728752 5.994797 4.720813 5.964730 5.326888 7.168303 3.445188 6.967177 5.841724 5.417480 5.825363 7.725776 2.173882 7.995950 3.918275 7.447085 6.756374 6.002226 6.741330 8.951489 1.096015 9.185954 3.435840 7.003559 7.156613 9.623321 2.179799 7.576656 5.708274 7.583750 5.828996 4.835819 5.778715 7.398041 2.507163 7.866732 5.012285 8.354729 7.370736 5.941760 7.344293 9.520437 0.000000 10.248600 6.350144 4.849272 5.483401 4.741044 5.305473 5.961235 4.842612 3.452194 6.805353 6.520402 5.265601 6.836069 4.658650 3.917246 7.767018 2.171959 7.443624 7.762039 5.472953 8.032148 4.894345 3.436224 9.117568 1.095482 8.843357 8.426463 5.282737 2.180184 9.603051 4.318764 4.689066 6.219006 5.801856 6.781417 4.815201 5.011034 7.588445 2.490239 7.006282 8.353293 6.129329 8.796521 5.188345 4.346001 9.904242 0.000000 7.009210 8.858976 4.787607 5.808787 5.102742 4.756456 4.880934 5.371185 6.651211 3.442537 5.038998 5.053380 5.186498 6.634004 7.563952 3.914491 7.388700 2.172014 5.490519 6.114346 5.619682 7.485090 8.944027 3.435694 8.795348 1.095917 5.759524 7.248529 9.497013 2.179271 5.659304 6.631582 5.193353 4.242581 5.458062 7.129061 7.338943 5.007803 7.012597 2.493476 5.968228 6.245088 6.174739 8.486410 9.697337 4.345460 9.451716 0.000000 9.755835 8.554333 6.103302 5.897187 5.499944 6.223057 6.253347 6.282603 3.948198 7.728305 6.813724 7.084776 6.774863 6.038821 3.445232 8.538668 3.444099 8.518427 7.760960 7.575262 7.729227 6.605982 2.181131 9.926912 2.181579 9.909106 8.164337 7.339767 1.095445 10.552681 5.599983 4.936672 6.786837 7.570194 6.698750 5.756834 4.342567 8.201050 4.341980 8.178306 8.373143 8.362869 8.323800 6.748035 2.515011 10.621052 2.516010 10.590855 0.000000 7.863444 9.445018 6.502672 6.053839 6.356427 5.478765 6.125034 6.100563 7.814851 3.939817 6.679540 6.121508 5.893269 7.026501 8.554862 3.444681 8.640884 3.446038 7.010247 7.074989 6.251261 7.876852 9.915251 2.182609 9.989114 2.182373 6.803112 7.890831 10.571410 1.095828 7.471679 7.027975 7.121862 5.672321 5.766294 7.290699 8.212482 4.350556 8.357201 4.344919 7.677093 7.378862 6.406356 8.698991 10.567762 2.515852 10.687707 2.515334 11.643298 0.000000 0.2096039 0.0531556 0.0459312 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= 325 326 327 328 328 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 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= 23871 NPrTT= 120955 LenC2= 21254 LenP2D= 65734. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 342 RedAO= T EigKep= 6.01D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 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= 327 327 327 328 328 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1177.95553151007 -1178.08879983647 -0.133268326406 -1178.38102746316 -0.292227626681 -1178.38720409901 -0.006176635856 -1178.39723227324 -0.010028174231 -1178.39823629777 -0.001004024526 -1178.39830650220 -0.000070204432 -1178.39832095179 -0.000014449588 -1178.39832352131 -0.000002569522 -1178.39832356860 -0.000000047286 -1178.39832358820 -0.000000019601 -1178.39832359097 -0.000000002772 -1178.39832359119 -0.000000000223 -1178.39832359113 0.000000000066 -1178.39832359 14 1.156035997126e+03 -8.337005229311e+03 3.199822620595e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 373646 IEndB= 373646 NGot= 939524096 MDV= 939284397 LenX= 939284397 LenY= 939166992 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. -5.62684067e-02 1.13924771e+00 -8.29261636e-02 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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.019527918 -0.001125177 0.000531271 0.019377323 -0.000285413 -0.003416771 0.006217506 -0.001054207 -0.021876935 -0.002586410 0.001429379 0.021135922 -0.002457999 -0.002683046 -0.002598097 -0.002870769 0.002455413 0.005600414 0.006698830 -0.002314457 0.005021494 -0.006462634 0.001310868 -0.001373201 -0.002291562 -0.007235671 -0.000097457 0.000065714 0.005225431 -0.003484955 0.004367395 0.001631465 -0.000861762 -0.002708349 -0.006358993 -0.011080569 0.001972097 -0.004432248 0.011389343 -0.003774174 0.001947519 0.006079539 -0.008268595 -0.001401107 0.007333360 0.004373746 0.002103396 0.008798971 0.008646225 -0.003930270 -0.008545005 -0.000384176 0.002760530 -0.010714027 -0.003438771 0.004136263 -0.009545311 0.000106455 -0.001894155 -0.008918384 -0.002764214 -0.003375839 0.007737521 0.005569859 0.001058106 0.008026099 -0.005170847 0.005872149 0.006959606 0.000413177 -0.004957817 0.006491665 0.008001506 0.003751187 -0.003884762 -0.002464996 -0.002720181 -0.007054299 0.000561162 0.000097562 0.000261750 0.000105106 0.000805854 0.001283682 0.003824289 0.010429731 0.002902130 -0.003939113 -0.010758589 -0.001399349 0.000307807 0.004092999 -0.001506630 0.001573017 0.005768043 -0.001617510 -0.002142767 0.001695547 -0.003917443 0.004291228 -0.000494999 0.003279029 -0.002230063 0.002147772 -0.003984325 0.000494478 -0.000444639 0.001112897 -0.001878156 -0.000973153 -0.000307861 -0.000235945 0.000584655 0.000173032 -0.000339186 0.000315329 0.000168761 -0.000230605 -0.000968147 0.001531898 -0.002033744 0.000554729 -0.001339607 0.001610910 -0.000498938 -0.001835473 -0.001611536 -0.000660235 0.001048049 0.002275580 0.000257760 0.001149990 -0.002249410 0.002381720 0.002692751 0.000031002 -0.003150250 0.004020583 0.003511104 0.001340646 -0.001593530 -0.001805945 -0.001558636 -0.004407903 0.001308951 0.004152048 0.001098722 -0.001836585 -0.005029935 -0.000467314 0.021876935 0.005305636 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1178.41300552562 -1178.41306119155 -0.000055665927 -1178.41306073822 0.000000453323 -1178.41306158171 -0.000000843484 -1178.41306162144 -0.000000039730 -1178.41306164314 -0.000000021704 -1178.41306164372 -0.000000000579 -1178.41306164374 -0.000000000024 -1178.41306164378 -0.000000000041 -1178.41306164 9 1.154655888987e+03 -8.256669089315e+03 3.160401010186e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 373646 IEndB= 373646 NGot= 939524096 MDV= 939284397 LenX= 939284397 LenY= 939166992 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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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 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 1.21391 0.78251 0.93358 1.35562 1.37050 0.17761 0.55675 0.54420 0.01066 0.02252 0.02927 1.21385 0.78238 0.94930 1.35609 1.35451 0.19076 0.55771 0.53157 0.01101 0.02309 0.02874 1.13232 0.85941 0.93869 0.93963 1.32664 1.11547 1.00314 0.51531 0.34457 0.29182 1.13233 0.85939 0.93911 0.94846 1.32426 1.08228 1.03568 0.50981 0.30558 0.33708 1.17452 0.81356 0.72780 0.67808 0.88777 0.88428 0.71571 0.01013 0.06217 0.05407 1.17451 0.81355 0.72898 0.68663 0.89262 0.88502 0.71213 0.03916 0.10593 0.01760 1.17437 0.81381 0.74693 0.47385 0.88411 0.79183 0.91349 -0.14527 0.15709 -0.21798 1.17439 0.81375 0.74822 0.45564 0.88483 0.78734 0.91005 -0.16803 0.18698 -0.19711 1.17439 0.81378 0.74223 0.48197 0.89017 0.86441 0.82924 -0.11466 -0.06333 0.14970 1.17437 0.81382 0.74976 0.44312 0.79624 0.86945 0.92428 0.13340 -0.11818 -0.18549 1.17438 0.81399 0.75142 0.55781 0.91447 0.77231 0.92762 0.06746 0.24053 0.18242 1.17439 0.81392 0.75538 0.55990 0.92870 0.76639 0.91665 0.02412 0.20820 0.16497 1.17437 0.81392 0.75397 0.56659 0.92367 0.76506 0.93170 -0.00801 0.21058 0.23526 1.17437 0.81399 0.75014 0.56693 0.91003 0.77246 0.93272 0.03958 0.24250 0.21178 1.17438 0.81393 0.75218 0.57108 0.91109 0.89053 0.81323 0.21822 0.03453 0.20500 1.17437 0.81400 0.75111 0.56475 0.78061 0.90322 0.93266 0.22287 0.02561 0.22068 1.17438 0.81396 0.75160 0.55228 0.88468 0.90372 0.82438 0.12774 0.09254 0.26802 1.17436 0.81397 0.75156 0.56161 0.77961 0.92254 0.92178 0.20258 0.02680 0.21746 1.17438 0.81406 0.75357 0.53698 0.92104 0.78359 0.91240 0.00009 0.21054 0.08667 1.17438 0.81404 0.75281 0.53743 0.91118 0.78753 0.92030 -0.05346 0.22308 0.14254 1.17438 0.81403 0.75269 0.54722 0.91985 0.78330 0.91486 -0.01679 0.22066 0.09299 1.17438 0.81407 0.75330 0.52886 0.92845 0.78626 0.90321 0.04282 0.21315 0.04404 1.17441 0.81410 0.75471 0.53974 0.88872 0.89483 0.82129 0.06569 0.08784 0.20882 1.17441 0.81412 0.75399 0.53144 0.77722 0.91002 0.91794 0.20859 0.06526 0.07348 1.17441 0.81410 0.75482 0.53983 0.90356 0.88947 0.81199 0.16195 0.04622 0.14513 1.17440 0.81409 0.75270 0.54327 0.78063 0.90500 0.92173 0.23663 0.02472 0.10463 1.17455 0.81398 0.74862 0.68463 0.75238 0.82909 0.93841 -0.02237 0.24913 0.06331 1.17455 0.81399 0.74877 0.67974 0.75779 0.83073 0.93087 -0.01840 0.24972 0.06125 1.17443 0.81414 0.75633 0.54708 0.88028 0.91118 0.80883 0.03911 0.15026 0.14902 1.17442 0.81415 0.75504 0.54353 0.77880 0.92214 0.90161 0.22113 0.14396 -0.01154 0.48264 0.15272 0.48037 0.15755 0.51484 0.24525 0.51331 0.21753 0.50922 0.17267 0.51403 0.23810 0.51382 0.21063 0.51315 0.21829 0.51315 0.19519 0.51427 0.20159 0.51275 0.23960 0.51264 0.23902 0.51262 0.23698 0.51278 0.23951 0.51500 0.25006 0.51629 0.26035 0.51506 0.24730 0.51660 0.25808 0.51498 0.24862 0.51608 0.25738 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 Br Br O O C C C 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 H 0.002885 0.000996 -0.467008 -0.473984 -0.008087 -0.056129 0.407771 0.403943 0.232095 0.399234 -0.402402 -0.312612 -0.367098 -0.414505 -0.384183 -0.389883 -0.393294 -0.372263 -0.193321 -0.209828 -0.203200 -0.188528 -0.250162 -0.226477 -0.241480 -0.257814 -0.231739 -0.229009 -0.230659 -0.243248 0.364642 0.362089 0.239912 0.269160 0.318103 0.247866 0.275553 0.268561 0.291665 0.284138 0.247657 0.248347 0.250393 0.247711 0.234932 0.223357 0.237637 0.225322 0.236402 0.226543 0.00000 1.50414999e-01 1.33752259e+00 1.73913275e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3823 3.3996 0.0004 3.4211 -221.5830 -178.8201 -178.9618 8.1155 2.3607 2.2747 -28.4614 14.3015 14.1598 8.1155 2.3607 2.2747 10.8709 44.8061 22.5055 -1.1818 35.2048 28.5892 -6.2732 9.3295 34.6411 3.4947 -14845.1911 -4921.1825 -1335.6430 304.5881 214.1310 422.5083 -45.3991 155.1972 -170.7247 -3279.0713 -2416.5468 -1060.5346 -54.2301 37.8176 32.2767 0 -1178.4130616 6.305E-9 3.247E-5 -21.1603276,10.6328291,10.5274985,6.0336419,1.7551176,1.6912194 C01 [X(C26H20Br2O2)] 0.150415 1.3375226 0.0001739 @ -0.000027669 0.000002824 0.000007262 0.000031387 -0.000006639 -0.000013022 -0.000008575 0.000038124 -0.000103877 0.000030590 -0.000005651 0.000011433 0.000087289 -0.000138514 0.000172105 -0.000132528 0.000164441 -0.000040845 -0.000026023 0.000024365 -0.000024163 0.000088187 -0.000022166 0.000014732 0.000007351 0.000029105 -0.000016812 0.000003056 -0.000029011 0.000025417 -0.000019739 0.000019955 0.000003632 -0.000043319 0.000023367 -0.000002439 0.000042719 0.000008479 -0.000000408 0.000015093 0.000009822 -0.000008973 -0.000022950 -0.000039248 0.000003796 -0.000005073 0.000031931 -0.000002800 0.000008660 0.000009163 -0.000015781 -0.000026657 -0.000010106 -0.000032879 0.000026876 0.000006698 -0.000011992 0.000020998 -0.000011935 -0.000030018 -0.000024785 -0.000009084 0.000009467 -0.000015668 -0.000000841 0.000019559 -0.000002681 0.000014837 0.000021986 -0.000002081 -0.000020855 -0.000004240 0.000016414 -0.000011227 -0.000008430 -0.000008046 0.000014046 -0.000029211 -0.000004938 -0.000003220 0.000027282 -0.000011737 -0.000006540 -0.000014588 -0.000000253 0.000001895 0.000015155 0.000004820 -0.000014934 0.000012843 0.000004505 -0.000022319 0.000010119 -0.000042272 -0.000054904 -0.000015067 0.000001468 0.000005848 -0.000012268 0.000013022 0.000001002 0.000007250 0.000001967 0.000008019 0.000009599 0.000011092 -0.000012558 -0.000000355 -0.000003494 -0.000006084 0.000007889 0.000006438 -0.000001190 -0.000001563 0.000002886 -0.000002394 0.000003931 -0.000004784 -0.000002548 0.000005571 -0.000000128 0.000008243 0.000001294 0.000002603 0.000008520 -0.000007058 0.000001685 0.000000100 0.000006530 0.000006837 -0.000000003 -0.000009072 0.000004642 0.000001925 0.000009732 -0.000001597 -0.000005420 -0.000002201 0.000004414 0.000004801 0.000005685 -0.000006441 0.000000916 -0.000004249 0.000005569 0.000005168 0.000005345 -0.000009134 -0.000006203 -0.000005301 504.08499999999964 AuxInfo=1/0/N:29,30,23,25,24,26,15,17,16,18,11,13,12,14,19,21,20,22,9,10,7,8,27,28,5,6,1,2,3,4/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:50BrBrOOCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s5;s6;s5;s6;s7;s8;s7;s8;s9;s10;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s1s19s21;s2s20s22;s23s25;s24s26;s3;s4;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000231537 EM64L-G09RevD.01 3-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C26H20Br2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 504.08499999999964 0 1 AuxInfo=1/0/N:29,30,23,25,24,26,15,17,16,18,11,13,12,14,19,21,20,22,9,10,7,8,27,28,5,6,1,2,3,4/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:50BrBrOOCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s5;s6;s5;s6;s7;s8;s7;s8;s9;s10;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s1s19s21;s2s20s22;s23s25;s24s26;s3;s4;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18541.inp" -scrdir="/scratch/" chk=000231537-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000231537 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 79 79 16 16 12 12 12 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 1 78.9183361 78.9183361 15.9949146 15.9949146 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 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 3 3 0 0 0 0 0 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 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| 0.000246 0.000060 0.093770 0.024502 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.485454e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2763.1991444073 342 790 342 103 103 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 0 504.08499999999964 AuxInfo=1/0/N:29,30,23,25,24,26,15,17,16,18,11,13,12,14,19,21,20,22,9,10,7,8,27,28,5,6,1,2,3,4/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:50BrBrOOCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s5;s6;s5;s6;s7;s8;s7;s8;s9;s10;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s1s19s21;s2s20s22;s23s25;s24s26;s3;s4;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.391036 0.000000 6.949882 6.792004 0.000000 7.224004 6.968337 3.741097 0.000000 6.345651 7.162713 1.480300 2.478245 0.000000 7.174421 6.351813 2.488120 1.477452 1.619874 0.000000 4.799780 8.653312 2.461032 3.121090 1.547425 2.633680 0.000000 8.669071 4.799899 2.890015 2.472852 2.641213 1.552349 3.999359 0.000000 7.026259 7.186687 2.456464 2.832430 1.552132 2.584555 2.561410 3.176324 0.000000 6.887336 6.980465 3.181267 2.410316 2.647846 1.540842 3.021342 2.510338 3.967123 0.000000 4.247844 9.491499 2.783344 4.524253 2.554746 3.866850 1.416319 5.069196 3.407302 4.092423 0.000000 9.240266 4.250310 2.854700 3.810823 3.298881 2.595037 4.631643 1.420003 3.998985 3.085968 5.414042 0.000000 4.250090 9.400874 3.770758 2.984312 2.605013 3.073477 1.418848 4.610528 3.398969 3.181834 2.432078 5.477411 0.000000 9.675588 4.248785 4.141989 2.760136 3.694338 2.573636 5.051579 1.415774 3.745265 3.587833 6.226959 2.432866 5.471834 0.000000 6.630571 8.366206 3.712252 3.257827 2.603121 3.550475 2.932394 4.364559 1.420173 4.826817 3.725573 5.348232 3.333148 4.715005 0.000000 7.383072 7.399133 4.579809 2.721780 3.880179 2.547874 4.096966 3.312724 5.018585 1.417020 5.245329 4.024882 3.805038 3.982914 5.680355 0.000000 8.369090 6.278878 2.846666 3.680283 2.569492 3.290946 3.851846 3.194421 1.424079 4.759516 4.530089 3.773355 4.792108 3.509316 2.443843 5.825225 0.000000 6.635053 7.467732 3.057210 3.717470 3.082842 2.586833 3.193227 3.353203 4.602485 1.417132 3.810596 3.371970 3.622846 4.639937 5.558316 2.443093 5.356307 0.000000 2.927750 10.869492 4.177683 5.507456 3.870321 5.039749 2.468614 6.359330 4.638353 5.036793 1.412686 6.740463 2.824711 7.494926 4.648399 5.999945 5.836168 4.668632 0.000000 10.642425 2.929839 4.062442 4.930875 4.602623 3.895924 6.002512 2.465894 5.048072 4.391843 6.744302 1.411037 6.857160 2.818944 6.392385 5.136508 4.482862 4.661675 8.094304 0.000000 2.928389 10.787194 4.893520 4.318303 3.900942 4.450991 2.465583 5.993657 4.631617 4.317133 2.817560 6.788083 1.411945 6.872556 4.338669 4.774563 6.043237 4.508487 2.452308 8.185922 0.000000 11.029641 2.927095 5.063536 4.169971 4.901796 3.886131 6.339780 2.468768 4.854710 4.763313 7.423028 2.825058 6.856975 1.414118 5.874950 5.104473 4.268806 5.656794 8.742359 2.453215 8.260722 0.000000 7.671476 8.725860 4.839803 4.318659 3.899997 4.747523 4.326819 5.293745 2.462689 6.124214 4.982126 6.269221 4.677288 5.358744 1.413335 6.914282 2.820927 6.910279 5.826716 7.122780 5.568444 6.336169 0.000000 7.622466 8.230549 5.564345 4.113189 5.047785 3.854729 5.040795 4.529966 6.315798 2.455861 5.995790 4.968616 4.663096 5.235800 6.971111 1.411913 7.143833 2.822279 6.554587 5.990558 5.344537 6.215721 8.249238 0.000000 9.212190 6.755109 4.211896 4.646404 3.876846 4.557237 4.993900 4.381435 2.464589 6.071347 5.606438 4.995709 5.805953 4.339363 2.821808 7.034132 1.411878 6.748307 6.808785 5.477138 6.976311 4.888450 2.440690 8.395796 0.000000 6.901465 8.290915 4.397466 4.828316 4.463866 3.879213 4.338519 4.558180 5.990169 2.453822 4.792392 4.455213 4.515275 5.749613 6.871670 2.818609 6.766597 1.411923 5.364092 5.587748 5.108255 6.674966 8.245491 2.440101 8.157467 0.000000 1.966164 11.443784 5.041845 5.406683 4.379729 5.258937 2.833619 6.733947 5.125176 5.115296 2.429136 7.322271 2.432999 7.755757 4.890523 5.786156 6.470130 4.958295 1.408230 8.720367 1.408468 9.094684 6.071058 6.255291 7.399791 5.499336 0.000000 11.449151 1.966810 5.010815 5.058525 5.252646 4.385018 6.723040 2.833116 5.393036 5.074639 7.626570 2.433023 7.436941 2.429238 6.602258 5.585662 4.682564 5.651115 8.987017 1.410264 8.822504 1.406836 7.135134 6.539426 5.411989 6.593995 9.504011 0.000000 8.908823 8.002800 5.046779 4.920424 4.404550 5.167004 5.191910 5.308180 2.852762 6.662101 5.801605 6.129111 5.765862 5.204824 2.451972 7.518001 2.450936 7.428138 6.810857 6.737213 6.782252 5.908835 1.412902 8.894965 1.413442 8.818756 7.234829 6.621393 0.000000 7.398324 8.649428 5.497677 4.995505 5.291808 4.383089 5.148975 5.049416 6.734222 2.843991 5.810305 5.155166 4.977904 6.007947 7.496669 2.450736 7.555267 2.452663 6.279329 6.194382 5.503649 6.926014 8.848139 1.413681 8.897483 1.413354 6.130862 6.998513 9.481715 0.000000 7.218332 7.017068 0.990175 4.372907 2.027981 3.276022 2.924849 3.533506 2.402551 4.140873 2.975030 3.455212 4.303705 4.625901 3.596552 5.522981 2.522686 4.030637 4.349995 4.469951 5.352690 5.439161 4.534899 6.544075 3.739826 5.345550 5.356353 5.352744 4.598500 6.477229 0.000000 7.509459 6.941121 3.841354 0.994226 2.542676 2.019723 3.332809 2.724151 2.307371 3.277654 4.678477 4.088584 3.330973 2.756423 2.565786 3.709720 3.056227 4.492314 5.708014 5.100115 4.656740 4.106335 3.444163 5.105959 3.824719 5.698477 5.681392 5.090456 3.993040 5.960408 4.269887 0.000000 5.088069 9.185347 2.405172 5.059817 2.743835 4.174209 2.178859 5.110289 3.505039 4.500887 1.093804 5.208886 3.428881 6.321857 4.063941 5.794180 4.342999 4.052269 2.160668 6.441014 3.910847 7.382629 5.204324 6.552931 5.422285 5.079729 3.413613 7.414262 5.795342 6.256329 2.352684 5.144469 0.000000 8.713624 5.090537 2.403570 4.219180 3.196514 2.803139 4.319531 2.180475 4.186452 2.958032 4.880332 1.091234 5.280638 3.426947 5.553347 4.083962 4.140751 2.774339 6.161273 2.160977 6.481178 3.916106 6.598471 4.852128 5.464120 3.815542 6.847336 3.417022 6.567985 4.747483 3.088072 4.591216 4.584597 0.000000 5.096391 9.011970 4.158036 2.219230 2.818026 2.751446 2.176291 4.259866 3.475478 2.909602 3.425412 5.322756 1.093220 4.911941 3.383509 3.219197 4.804455 3.739836 3.917820 6.646631 2.168221 6.323628 4.653576 4.206528 5.768579 4.616035 3.421467 7.056661 5.713278 4.821541 4.766576 2.669693 4.337713 5.316720 0.000000 9.523055 5.088991 4.684716 2.343397 3.903664 2.769822 5.098295 2.178358 3.764851 3.829529 6.388803 3.429202 5.274093 1.093622 4.433225 3.994222 3.728435 5.075145 7.565466 3.911850 6.640864 2.162215 4.989484 5.311703 4.378610 6.163813 7.656437 3.413519 4.972362 6.271018 5.154552 2.206080 6.637762 4.339948 4.558130 0.000000 5.684919 9.165135 4.070512 3.287263 2.814177 3.724310 2.564721 4.842734 2.180762 4.744054 3.365640 5.871381 2.586962 5.295887 1.093989 5.488495 3.438861 5.445862 4.029026 7.039858 3.401103 6.569495 2.172030 6.684035 3.915564 6.648730 4.026626 7.324894 3.438397 7.199878 4.099602 2.807790 3.968503 5.970781 2.716135 4.933901 0.000000 7.831037 7.323994 5.082338 2.340308 4.169116 2.723383 4.493782 3.381457 5.023452 2.170661 5.784471 4.365523 4.047944 3.669324 5.535571 1.093372 5.791267 3.430946 6.555132 5.366323 5.069685 4.813210 6.643826 2.179602 6.859125 3.911946 6.237271 5.543746 7.241851 3.443048 5.954606 3.275643 6.385053 4.665844 3.214084 3.415824 5.369609 0.000000 8.886298 5.409330 2.558515 3.973987 2.758530 3.250414 4.211005 2.742560 2.185604 4.603473 4.830523 2.962212 5.269365 3.179147 3.439277 5.727421 1.094713 5.065887 6.215921 3.525181 6.564488 3.718449 3.915380 6.978821 2.170883 6.446719 6.950807 3.850191 3.438007 7.293309 2.292970 3.546912 4.491255 3.350303 5.287450 3.710097 4.349806 5.798862 0.000000 6.532344 7.460051 2.299067 4.117025 2.760513 2.803147 2.925608 3.468072 4.273606 2.180560 3.232113 3.255346 3.744783 4.864399 5.324106 3.437362 4.939847 1.094096 4.216414 4.547153 4.618150 5.821092 6.649671 3.916288 6.345316 2.172923 4.807814 5.674865 7.090229 3.440324 3.204152 4.716151 3.222968 2.432554 4.099820 5.404856 5.302494 4.337629 4.595779 0.000000 3.033049 11.571098 4.792089 6.550136 4.735398 5.986466 3.457366 7.219437 5.446028 5.959942 2.181089 7.459524 3.918533 8.401642 5.475280 6.969856 6.530024 5.421386 1.093837 8.769575 3.444384 9.594958 6.553309 7.443944 7.453562 6.020443 2.179919 9.739370 7.469452 7.023239 4.831414 6.722090 2.489342 6.789229 5.011615 8.537890 4.923115 7.584065 6.864161 4.844725 0.000000 11.187438 3.033183 4.534866 5.921103 5.330562 4.771575 6.663796 3.455176 5.854169 5.099835 7.238965 2.177735 7.610674 3.912710 7.242084 5.887501 5.242116 5.102557 8.570313 1.093836 8.885439 3.444005 7.979144 6.582880 6.223418 5.890675 9.300314 2.180562 7.543302 6.588533 4.875800 6.119652 6.812252 2.489356 7.497942 5.005430 7.889694 6.240775 4.204992 4.875471 9.147473 0.000000 3.033283 11.433659 5.872011 4.710112 4.780160 5.091708 3.453718 6.641325 5.437355 4.854676 3.911224 7.535226 2.177086 7.398161 5.006556 5.014428 6.857443 5.173376 3.443943 8.918724 1.093722 8.805878 6.145015 5.463176 7.725494 5.609087 2.179605 9.468781 7.425784 5.751481 6.372053 5.086562 5.004387 7.297560 2.496407 7.043283 3.997888 5.184520 7.418400 5.454186 4.349338 9.665429 0.000000 11.830053 3.033159 6.060903 4.769835 5.781202 4.754618 7.193027 3.456923 5.553649 5.657693 8.330579 3.918670 7.606877 2.181505 6.414913 5.835484 4.912762 6.649144 9.629692 3.445625 9.003725 1.093701 6.697351 6.941022 5.281075 7.635868 9.912030 2.179248 6.188423 7.771560 6.385321 4.604185 8.332893 5.009651 6.981572 2.490096 7.130725 5.379380 4.488686 6.867176 10.511042 4.349568 9.476517 0.000000 7.658200 9.733765 5.797751 4.990250 4.774873 5.598521 4.944794 6.262832 3.449884 6.892711 5.540116 7.301390 5.066695 6.276208 2.173382 7.578455 3.916380 7.705074 6.171383 8.180785 5.749779 7.279204 1.095485 8.881243 3.436120 8.989126 6.252085 8.153834 2.179377 9.524827 5.506902 4.137984 5.872176 7.618593 5.033174 5.785730 2.492182 7.246519 5.010855 7.491658 6.872220 9.055828 6.193064 7.566138 0.000000 8.237165 8.754222 6.604707 4.728753 5.994796 4.720813 5.964730 5.326889 7.168303 3.445188 6.967177 5.841724 5.417480 5.825363 7.725776 2.173882 7.995950 3.918275 7.447084 6.756374 6.002225 6.741330 8.951489 1.096015 9.185955 3.435839 7.003558 7.156613 9.623321 2.179799 7.576656 5.708274 7.583750 5.828996 4.835819 5.778715 7.398041 2.507163 7.866732 5.012285 8.354728 7.370736 5.941759 7.344293 9.520436 0.000000 10.248600 6.350144 4.849272 5.483401 4.741044 5.305473 5.961235 4.842612 3.452193 6.805352 6.520401 5.265601 6.836069 4.658650 3.917246 7.767018 2.171959 7.443624 7.762039 5.472953 8.032149 4.894345 3.436223 9.117568 1.095482 8.843357 8.426463 5.282737 2.180184 9.603050 4.318764 4.689066 6.219006 5.801856 6.781417 4.815201 5.011034 7.588445 2.490238 7.006281 8.353293 6.129330 8.796521 5.188346 4.346001 9.904242 0.000000 7.009210 8.858976 4.787608 5.808787 5.102742 4.756455 4.880934 5.371185 6.651211 3.442537 5.038998 5.053380 5.186498 6.634004 7.563952 3.914491 7.388700 2.172013 5.490518 6.114346 5.619681 7.485090 8.944027 3.435694 8.795348 1.095917 5.759523 7.248529 9.497012 2.179270 5.659304 6.631582 5.193353 4.242581 5.458062 7.129061 7.338943 5.007802 7.012597 2.493476 5.968227 6.245088 6.174739 8.486410 9.697337 4.345459 9.451716 0.000000 9.755835 8.554334 6.103301 5.897186 5.499944 6.223057 6.253347 6.282602 3.948197 7.728305 6.813723 7.084775 6.774863 6.038820 3.445232 8.538668 3.444098 8.518428 7.760961 7.575261 7.729228 6.605982 2.181130 9.926911 2.181578 9.909106 8.164337 7.339767 1.095445 10.552681 5.599983 4.936672 6.786837 7.570193 6.698749 5.756834 4.342566 8.201050 4.341979 8.178306 8.373142 8.362869 8.323800 6.748035 2.515011 10.621052 2.516010 10.590854 0.000000 7.863444 9.445017 6.502671 6.053839 6.356427 5.478764 6.125034 6.100563 7.814851 3.939817 6.679540 6.121508 5.893269 7.026501 8.554861 3.444680 8.640883 3.446038 7.010247 7.074988 6.251260 7.876851 9.915251 2.182609 9.989114 2.182372 6.803112 7.890830 10.571410 1.095828 7.471679 7.027974 7.121861 5.672321 5.766293 7.290699 8.212483 4.350555 8.357201 4.344919 7.677093 7.378861 6.406356 8.698991 10.567762 2.515851 10.687706 2.515333 11.643297 0.000000 C26H20Br2O2 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 0 504.08499999999964 AuxInfo=1/0/N:29,30,23,25,24,26,15,17,16,18,11,13,12,14,19,21,20,22,9,10,7,8,27,28,5,6,1,2,3,4/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:50BrBrOOCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s5;s6;s5;s6;s7;s8;s7;s8;s9;s10;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s1s19s21;s2s20s22;s23s25;s24s26;s3;s4;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2096039 0.0531556 0.0459312 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= 23871 NPrTT= 120955 LenC2= 21254 LenP2D= 65734. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 342 RedAO= T EigKep= 6.01D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 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= 323 324 326 327 328 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1177.99702977800 -1178.10645037937 -0.109420601371 -1178.38609270713 -0.279642327758 -1178.39433488386 -0.008242176727 -1178.40970989325 -0.015375009386 -1178.41281393963 -0.003104046387 -1178.41294982381 -0.000135884173 -1178.41296698943 -0.000017165624 -1178.41297041452 -0.000003425091 -1178.41297052471 -0.000000110191 -1178.41297054910 -0.000000024389 -1178.41297055423 -0.000000005129 -1178.41297055436 -0.000000000132 -1178.41297055449 -0.000000000125 -1178.41297055 14 1.154656455044e+03 -8.256669996114e+03 3.160401426109e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 374206 IEndB= 374206 NGot= 402653184 MDV= 402412925 LenX= 402412925 LenY= 402295520 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= 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= 402652338 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= 790000000 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. 152 vectors produced by pass 0 Test12= 2.46D-14 1.00D-09 XBig12= 7.18D+02 7.60D+00. AX will form 152 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.46D-14 1.00D-09 XBig12= 1.32D+02 1.60D+00. 150 vectors produced by pass 2 Test12= 2.46D-14 1.00D-09 XBig12= 1.15D+00 1.55D-01. 150 vectors produced by pass 3 Test12= 2.46D-14 1.00D-09 XBig12= 1.76D-03 4.91D-03. 128 vectors produced by pass 4 Test12= 2.46D-14 1.00D-09 XBig12= 3.67D-07 4.71D-05. 20 vectors produced by pass 5 Test12= 2.46D-14 1.00D-09 XBig12= 3.01D-11 3.77D-07. 3 vectors produced by pass 6 Test12= 2.46D-14 1.00D-09 XBig12= 7.38D-15 6.33D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 753 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 317.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 429.355 34.612 285.765 -10.198 11.766 236.265 694.826 73.684 476.057 -30.812 39.433 549.282 (Enter /mnt/data/applications/G09/g09/l716.exe) PT19403.800S Wed Jan 3 11:07:59 2018 -18.78443 -18.77839 -9.99712 -9.99041 -9.96466 -9.96430 -9.94121 -9.92804 -9.92788 -9.92752 -9.92745 -9.92717 -9.92690 -9.92638 -9.92329 -9.92196 -9.92129 -9.92094 -9.91929 -9.91767 -9.91555 -9.91463 -9.91310 -9.90212 -9.90169 -9.90155 -9.89830 -9.89801 -0.96242 -0.94910 -0.80445 -0.80200 -0.79811 -0.77595 -0.75466 -0.75161 -0.72464 -0.70553 -0.69664 -0.69043 -0.68951 -0.68170 -0.66994 -0.66836 -0.63788 -0.59651 -0.56882 -0.56400 -0.56349 -0.55662 -0.54550 -0.54006 -0.53304 -0.51515 -0.49784 -0.49003 -0.46766 -0.46380 -0.45381 -0.44235 -0.42698 -0.42526 -0.42036 -0.41523 -0.41207 -0.41086 -0.40643 -0.39961 -0.39382 -0.39054 -0.38801 -0.38617 -0.38258 -0.36785 -0.36530 -0.35063 -0.34735 -0.34603 -0.33771 -0.33079 -0.32943 -0.32179 -0.31927 -0.31734 -0.31552 -0.30927 -0.30614 -0.29923 -0.28826 -0.27884 -0.27072 -0.26142 -0.25503 -0.25443 -0.25008 -0.24821 -0.24009 -0.23722 -0.23648 -0.22413 -0.22214 -0.21630 -0.20835 -0.07020 -0.06550 -0.05402 -0.05345 -0.05005 -0.04889 -0.04646 -0.04597 -0.03052 -0.02842 0.02701 0.03929 0.04356 0.04393 0.04682 0.05084 0.05698 0.05712 0.06291 0.07993 0.08241 0.08584 0.08929 0.09886 0.09990 0.10680 0.10968 0.11661 0.11786 0.13134 0.13484 0.13980 0.14228 0.14468 0.15014 0.15236 0.15543 0.15933 0.16161 0.16883 0.17066 0.17288 0.17834 0.18137 0.19166 0.19332 0.19544 0.20108 0.20692 0.21163 0.22575 0.22665 0.23888 0.24208 0.24434 0.24773 0.25268 0.25429 0.25864 0.26803 0.27124 0.27729 0.28068 0.28285 0.28900 0.29189 0.29589 0.30049 0.31010 0.31584 0.31804 0.32672 0.33178 0.33622 0.33982 0.34469 0.34567 0.34857 0.35005 0.35122 0.35678 0.35971 0.36303 0.36607 0.36892 0.37200 0.37372 0.37495 0.38306 0.38733 0.39128 0.39587 0.40006 0.40237 0.40436 0.40504 0.40776 0.40974 0.41623 0.42016 0.42359 0.42656 0.42794 0.43029 0.43202 0.43604 0.44395 0.45043 0.45411 0.46004 0.46167 0.46417 0.46889 0.47396 0.48610 0.49177 0.50234 0.50529 0.51515 0.51651 0.52845 0.53217 0.53889 0.55522 0.55884 0.56853 0.58213 0.58933 0.59285 0.59810 0.60403 0.60616 0.60986 0.61330 0.62274 0.62398 0.62873 0.63217 0.64198 0.64556 0.66058 0.66687 0.67524 0.69623 0.69848 0.70650 0.71708 0.72650 0.73681 0.74196 0.75375 0.76684 0.77383 0.77786 0.79533 0.80287 0.82149 0.84359 0.87508 0.88393 0.89899 0.90344 0.91107 0.92153 0.92770 0.93068 0.93290 0.94734 0.96308 0.96808 0.98954 0.99057 1.00502 1.01270 1.01680 1.02313 1.02938 1.04115 1.05427 1.06345 1.06435 1.08036 1.08648 1.11065 1.11330 1.12800 1.14233 1.17283 1.19851 1.21006 1.22032 1.23531 1.26816 1.27968 1.31875 1.32388 1.33179 1.35009 1.38214 1.41256 1.42241 1.44100 1.46856 1.50175 1.50898 1.53353 1.57223 1.81396 1.85064 7.46423 7.55832 22.26506 22.33564 22.37199 22.40252 22.53144 22.53747 22.54927 22.55764 22.56506 22.56637 22.57003 22.58794 22.62573 22.64509 22.65564 22.67298 22.68890 22.69651 22.70191 22.70390 22.71616 22.73734 22.77193 22.78005 22.78129 22.80436 41.56574 41.58236 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 Br Br O O C C C 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 H 0.002889 0.000998 -0.467027 -0.474083 -0.008089 -0.055874 0.407481 0.404182 0.232218 0.399050 -0.402107 -0.312791 -0.366946 -0.414476 -0.384135 -0.389793 -0.393210 -0.372136 -0.193361 -0.209800 -0.203254 -0.188515 -0.250151 -0.226484 -0.241555 -0.257746 -0.231720 -0.229044 -0.230664 -0.243263 0.364651 0.362084 0.239804 0.269178 0.318000 0.247822 0.275480 0.268411 0.291593 0.284086 0.247680 0.248314 0.250421 0.247720 0.234918 0.223348 0.237657 0.225303 0.236389 0.226549 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 Br Br O O C C C C C C C C C C C C C C C C C C C C C C C C C C 0.002889 0.000998 -0.102376 -0.112000 -0.008089 -0.055874 0.407481 0.404182 0.232218 0.399050 -0.162302 -0.043614 -0.048945 -0.166655 -0.108656 -0.121382 -0.101617 -0.088051 0.054320 0.038514 0.047167 0.059205 -0.015233 -0.003136 -0.003898 -0.032443 -0.231720 -0.229044 0.005724 -0.016714 0.00000 7.54975399e-02 1.33987679e+00 -1.00506887e-01 4.29354544e+02 3.46121151e+01 2.85764531e+02 -1.01984841e+01 1.17659640e+01 2.36264759e+02 -6.8527 -5.2282 -3.7866 -0.0007 -0.0005 0.0001 14.6029 23.3773 29.6875 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 14.4162 23.2639 29.5953 37.7795 49.2051 51.1428 57.1165 68.5891 69.9482 101.7676 119.3551 128.8662 147.3671 167.9189 194.4042 197.8466 208.8690 224.7635 240.2695 270.3515 285.2174 294.7184 316.3393 322.0897 324.7241 346.1373 348.7902 384.9135 397.0475 403.4961 405.2968 407.1587 410.7406 436.0216 463.5749 487.4247 490.3371 522.5015 539.8100 582.1125 614.6507 615.6960 616.7947 623.6666 625.1001 653.4937 660.1398 693.8876 708.0731 713.6165 718.0098 719.3537 750.3651 765.4296 798.2770 815.9950 827.0903 840.1371 842.8563 853.1237 865.3861 867.6460 922.5569 929.8205 942.7331 953.9243 960.0541 963.5663 968.0376 975.5762 986.6226 988.8777 990.8645 991.7502 992.8901 995.3450 997.8664 1002.0324 1006.2805 1011.6727 1030.6103 1032.0081 1065.6773 1065.6967 1088.7801 1090.4783 1117.8265 1123.7682 1154.6709 1160.3361 1167.9676 1173.3730 1175.9192 1191.5407 1194.9436 1197.0475 1197.2713 1200.7544 1267.4558 1295.9392 1297.2802 1307.1100 1321.9928 1328.2076 1359.2816 1360.9624 1376.4603 1378.7482 1383.3046 1386.0446 1433.1073 1436.5842 1467.9960 1468.8334 1476.7157 1482.8604 1574.1306 1574.7694 1584.5680 1587.5097 1590.2402 1591.3766 1605.4240 1612.5311 3123.5404 3130.7087 3134.6230 3139.2733 3151.1718 3151.4255 3152.0604 3153.7320 3154.4640 3159.2382 3160.5168 3162.6902 3169.8427 3170.3128 3173.6963 3173.8203 3174.1350 3193.0026 3497.2556 3558.2727 9.8575 8.8248 6.2226 5.8652 4.1221 4.5505 4.1057 4.0893 5.1725 8.9864 7.6927 8.3272 7.0170 7.6746 5.0262 1.7794 6.9437 6.5909 5.1944 5.5680 5.8624 3.7651 4.9534 4.4000 5.1302 4.1939 4.6570 6.3843 3.3134 3.0559 2.9217 2.8928 2.7850 1.3715 4.6898 3.9711 3.4721 3.4735 3.7412 5.9644 6.0573 5.7927 6.3162 6.9992 7.0460 6.0927 5.7736 6.6940 2.2384 1.9275 4.1106 3.0349 2.0331 1.8468 1.9289 1.5608 1.2732 1.3604 4.8004 1.8662 1.2618 1.2413 2.3293 1.8731 1.4800 1.4671 1.5500 2.7340 1.6292 4.2584 2.7982 3.8490 2.7351 1.8152 2.0735 4.6191 1.8451 1.3907 1.5535 2.0255 2.2955 2.1858 2.6342 2.5812 1.6309 1.6249 1.3821 1.3981 2.0599 3.3008 3.2955 1.0634 1.0532 1.2807 1.1796 1.3613 1.2611 1.5368 1.4814 1.2871 1.2513 1.7275 1.3705 1.3379 5.9547 5.0640 7.5954 7.6510 3.7359 3.4244 2.2203 2.2476 2.2228 2.2691 2.1120 2.1972 7.6290 7.4588 5.9660 6.1542 6.2045 6.1287 5.9619 5.9251 1.0849 1.0852 1.0895 1.0883 1.0874 1.0923 1.0942 1.0874 1.0890 1.0953 1.0904 1.0966 1.0967 1.1003 1.0963 1.0970 1.0966 1.0943 1.0649 1.0663 0.0012 0.0028 0.0032 0.0049 0.0059 0.0070 0.0079 0.0113 0.0149 0.0548 0.0646 0.0815 0.0898 0.1275 0.1119 0.0410 0.1785 0.1962 0.1767 0.2398 0.2810 0.1927 0.2921 0.2689 0.3187 0.2960 0.3338 0.5573 0.3078 0.2931 0.2828 0.2825 0.2768 0.1536 0.5938 0.5559 0.4919 0.5587 0.6423 1.1908 1.3483 1.2938 1.4158 1.6040 1.6221 1.5330 1.4824 1.8989 0.6612 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18.6053 0.9504 37.6881 32.9514 5.5203 10.2448 137.8458 55.8627 51.7473 8.3526 0.8029 0.4754 55.5032 42.1112 1.3695 1.0081 52.9892 3.0520 3.7059 1.6821 6.7927 34.0828 19.2267 25.9211 8.5558 6.2477 4.5009 0.6443 1.9952 95.0001 5.0800 2.1989 1.1188 0.8324 20.4614 1.8002 60.0705 0.9222 0.4479 3.8099 1.6194 3.6942 20.6203 3.4283 10.5767 0.2047 0.5160 4.2709 5.4042 9.8409 3.9700 3.1217 63.0449 11.3554 1.6654 45.7695 0.1916 14.9413 1.7632 6.4918 1.7991 0.3379 9.6439 6.6574 13.1075 15.1092 46.2206 142.7007 15.7140 23.9632 0.8050 1.4652 3.2350 15.1334 1.3141 19.9911 1.9755 6.6988 0.0379 0.0398 17.1209 4.3707 2.3430 9.9760 22.9098 1.5395 3.1257 12.9402 3.5153 16.1365 12.0655 18.7363 8.9630 5.2396 10.4628 1.3708 28.6075 12.4431 35 35 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.04 0.18 0.01 -0.01 0.15 0.02 -0.01 -0.16 -0.01 -0.04 -0.10 0.00 0.00 -0.12 -0.01 -0.01 -0.10 0.01 -0.01 -0.08 -0.01 -0.01 -0.06 0.02 0.01 -0.11 -0.04 0.02 -0.11 0.01 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