Gaussian 09 GINC-KIMIK2034 CBGUSER 000243950 EM64L-G09RevD.01 20-Jan-2018 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 450.18199999999973 0 1 AuxInfo=1/0/N:24,25,26,27,16,22,18,23,28,15,19,14,12,17,20,13,21,1,11,8,9,10,7,6,5,4,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,11.3,14.3,15.3,17.3,20.2,21.2,22.2/rA:46BrSOOOONN2N2N2NCCCCCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s4;s3s7s12;s5s12;s3s14;s6s15;s7s9;s7s8;s8s17;s2s10s19;s9s10s11;s2;s22;s23;s23;s24;s25;s1s26s27;s12;s13;s14;s15;s16;s16;s4;s5;s18;s6;s22;s22;s11;s11;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8957.inp" -scrdir="/scratch/" chk=000243950.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 000243950 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 79 32 16 16 16 16 14 14 14 14 14 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 78.9183361 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 14 14 15 15 16 16 17 18 19 22 22 22 23 23 24 24 25 25 26 26 27 27 28 20 22 13 15 12 35 14 36 16 38 13 17 18 18 19 17 21 20 21 21 41 42 13 14 29 30 15 31 16 32 33 34 19 37 20 23 39 40 24 25 26 43 27 44 28 45 28 46 1.9116 1.7411 1.8231 1.4329 1.4607 1.4243 0.9858 1.4166 0.9838 1.4264 0.9799 1.4835 1.3979 1.4444 1.331 1.4069 1.3684 1.3835 1.3468 1.4048 1.3838 1.0096 1.0085 1.5575 1.5506 1.1121 1.1165 1.5439 1.1188 1.5386 1.1087 1.104 1.1103 1.4481 1.0839 1.41 1.4908 1.1096 1.1091 1.405 1.405 1.3972 1.0904 1.3972 1.0905 1.3966 1.0911 1.3966 1.0911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 13 12 14 16 13 13 17 18 17 20 21 21 41 4 4 4 13 13 14 3 3 3 7 7 12 5 5 5 12 12 15 3 3 3 14 14 16 6 6 6 15 15 33 7 7 9 7 7 8 8 8 17 2 2 10 9 9 10 2 2 2 23 23 39 22 22 24 23 23 26 23 23 27 24 24 28 25 25 28 1 1 26 2 3 4 5 6 7 7 7 8 9 10 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 22 15 35 36 38 17 18 18 19 21 21 41 42 42 13 14 29 14 29 29 7 12 30 12 30 30 12 15 31 15 31 31 14 16 32 16 32 32 15 33 34 33 34 34 9 19 19 8 37 37 17 20 20 10 19 19 10 11 11 23 39 40 39 40 40 24 25 25 26 43 43 27 44 44 28 45 45 28 46 46 26 27 27 103.889 111.3337 109.8351 111.8926 110.9258 126.589 127.2071 106.1254 106.2616 112.8254 118.3613 118.9554 119.1905 117.3147 107.68 106.8012 110.7147 104.956 114.0921 112.1532 105.3703 108.3208 106.4052 111.5486 110.6249 114.0375 110.981 111.7198 103.4836 105.2012 112.5344 113.1055 107.9023 105.066 105.2443 112.5775 112.5768 112.7793 109.9454 110.9722 103.4499 111.2343 111.7235 109.2674 129.2419 105.6953 125.0614 112.1039 120.328 127.5676 109.8099 133.7279 116.4597 119.6681 119.4286 120.9028 126.3664 117.4351 116.1576 104.16 110.5356 110.5144 113.1735 113.1697 105.3979 120.1876 120.1855 119.6269 120.3534 120.1172 119.5287 120.3535 120.1093 119.5366 119.082 120.0492 120.8687 119.0822 120.0484 120.8693 119.2488 119.25 121.5011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 20 20 20 15 15 15 13 13 13 35 35 35 36 36 36 38 38 38 17 17 17 18 18 18 13 13 18 18 13 13 17 17 19 19 18 18 21 21 17 17 21 21 20 20 41 41 42 42 4 4 4 14 14 14 29 29 29 4 4 4 13 13 13 29 29 29 5 5 5 12 12 12 31 31 31 3 3 3 14 14 14 32 32 32 7 7 9 9 8 8 17 17 2 2 39 39 40 40 22 22 25 25 22 22 24 24 23 23 43 43 23 23 44 44 24 24 45 45 25 25 46 46 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 19 19 19 19 22 22 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 20 20 22 22 22 13 13 13 15 15 15 12 12 12 14 14 14 16 16 16 13 13 13 13 13 13 17 17 17 17 18 18 18 18 18 18 19 19 17 17 21 21 20 20 21 21 21 21 21 21 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 10 19 23 39 40 7 12 30 14 16 32 13 14 29 12 15 31 15 33 34 3 12 30 3 12 30 9 19 9 19 8 37 8 37 7 37 17 20 7 19 10 11 2 19 9 11 9 10 9 10 3 7 30 3 7 30 3 7 30 5 15 31 5 15 31 5 15 31 3 16 32 3 16 32 3 16 32 6 33 34 6 33 34 6 33 34 8 20 8 20 2 10 2 10 24 25 24 25 24 25 26 43 26 43 27 44 27 44 28 45 28 45 28 46 28 46 1 27 1 27 1 26 1 26 0.7487 -179.5094 178.6966 56.8332 -59.4558 115.9143 -3.5759 -126.5856 -6.2887 114.0284 -126.7002 -96.3153 151.401 29.0364 -57.9015 59.1666 -178.8345 -69.3191 54.1664 171.2328 -172.6216 -55.296 72.7694 11.0539 128.3795 -103.5551 2.8975 -177.5188 179.8509 -0.5654 177.5788 -2.1573 0.6503 -179.0859 -0.4305 179.2822 0.0553 -179.3267 179.1755 -0.3348 1.5834 -175.9931 -179.4975 0.7645 -1.8636 175.7401 -169.2628 12.9113 -13.7811 168.393 -101.7321 142.7402 16.5259 11.7939 -103.7338 130.052 134.9551 19.4274 -106.7869 -139.853 99.1552 -24.4184 106.0036 -14.9882 -138.5618 -18.3953 -139.3871 97.0393 -107.1119 137.4112 8.5818 13.3944 -102.0824 129.0881 136.6034 21.1266 -107.7029 177.1224 53.7902 -68.6139 -65.7042 170.9636 48.5595 63.0199 -60.3122 177.2836 0.3388 179.8399 179.9449 -0.554 -0.0701 179.6686 -179.4206 0.3181 89.6205 -90.3944 -150.2783 29.7068 -30.4528 149.5323 179.6919 -0.6055 -0.2933 179.4093 -179.6871 0.6055 0.2981 -179.4093 0.0505 179.9397 -179.6538 0.2354 -0.0601 -179.9507 179.649 -0.2416 -179.8028 0.1935 0.309 -179.6947 179.8076 -0.1887 -0.3027 179.701 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 266 276 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 46 46 46 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= 21528 NPrTT= 108971 LenC2= 16111 LenP2D= 48716. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 325 RedAO= T EigKep= 8.75D-04 NBF= 325 NBsUse= 325 1.00D-06 EigRej= -1.00D+00 NBFU= 325 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 266 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00178 0.00249 0.00284 0.00469 0.00645 0.00706 0.00809 0.01116 0.01157 0.01308 0.01431 0.01515 0.01565 0.01595 0.01722 0.01783 0.01865 0.01882 0.01908 0.02032 0.02071 0.02081 0.02106 0.02128 0.02130 0.02130 0.02133 0.02141 0.02298 0.03144 0.03626 0.04170 0.04622 0.04893 0.05003 0.05095 0.05173 0.05666 0.05793 0.05960 0.06176 0.06334 0.06364 0.06712 0.07455 0.07715 0.08247 0.10003 0.11350 0.11545 0.13142 0.13839 0.14031 0.15046 0.15928 0.15977 0.15998 0.16000 0.16000 0.16001 0.16013 0.16068 0.16129 0.16399 0.17294 0.17818 0.18505 0.18895 0.20202 0.22004 0.22206 0.22590 0.23071 0.23657 0.24134 0.24622 0.24929 0.24968 0.24991 0.24999 0.25003 0.25012 0.25039 0.25077 0.25399 0.26803 0.27459 0.28192 0.28770 0.30101 0.31800 0.32040 0.32468 0.32638 0.32647 0.32695 0.32792 0.33259 0.33408 0.34356 0.34515 0.34684 0.34691 0.34760 0.34769 0.35540 0.35687 0.37646 0.38665 0.41656 0.41683 0.41826 0.42221 0.42540 0.42671 0.42782 0.44006 0.45099 0.45523 0.45749 0.46072 0.46186 0.46231 0.46774 0.47498 0.48846 0.49982 0.50364 0.51215 0.51600 0.54498 0.56566 RFO step: Lambda=-9.54632904D-08. 1 2 3 0.00175694 0.00000155 0.00000000 0.00000092 0.00000033 0.00000033 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 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 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 3.71321 3.42159 3.62927 2.74946 2.84634 2.76601 1.87109 2.77166 1.87603 2.77601 1.87234 2.80836 2.63782 2.67633 2.53706 2.66167 2.57001 2.59792 2.56482 2.61582 2.60060 1.91958 1.91941 2.94647 2.93122 2.08555 2.08810 2.91431 2.07656 2.91427 2.09129 2.09441 2.07939 2.70182 2.05263 2.68417 2.84961 2.07884 2.07933 2.68091 2.68032 2.66907 2.07126 2.66947 2.07125 2.66494 2.06661 2.66437 2.06649 1.73871 1.91438 1.90447 1.92227 1.91113 2.18230 2.23803 1.85809 1.82418 1.95192 2.07730 2.07739 2.08670 2.11909 1.92463 1.88275 1.95006 1.79988 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-0.00208 -0.00193 -0.00207 -0.00187 -0.00201 -0.00017 -0.00018 -0.00003 -0.00005 0.00019 0.00021 0.00005 0.00008 -0.00002 0.00000 -0.00001 0.00002 -0.00002 -0.00004 -0.00005 -0.00006 0.00007 0.00005 0.00005 0.00003 -0.00005 -0.00003 -0.00003 -0.00002 3.71324 3.42192 3.62940 2.74966 2.84612 2.76580 1.87105 2.77148 1.87597 2.77587 1.87231 2.80828 2.63787 2.67622 2.53715 2.66172 2.56996 2.59801 2.56468 2.61584 2.60055 1.91957 1.91938 2.94653 2.93132 2.08557 2.08809 2.91428 2.07656 2.91436 2.09128 2.09442 2.07938 2.70185 2.05263 2.68412 2.84952 2.07883 2.07935 2.68091 2.68030 2.66907 2.07126 2.66948 2.07124 2.66492 2.06659 2.66432 2.06648 1.73864 1.91442 1.90460 1.92246 1.91118 2.18206 2.23829 1.85811 1.82416 1.95192 2.07733 2.07738 2.08666 2.11914 1.92460 1.88282 1.95011 1.79988 1.95287 1.94692 1.89477 1.87026 1.90209 1.94297 1.89878 1.95366 1.95251 1.97457 1.83584 1.81078 1.94665 1.94703 1.84578 1.88950 1.86735 1.99021 1.93041 1.93393 1.93024 1.95659 1.83940 1.90558 1.92130 1.90986 2.22818 1.83867 2.21633 1.97006 2.11539 2.19731 1.93352 2.33278 2.01684 2.09890 2.09330 2.09098 2.21293 2.04873 2.02152 1.90237 1.85578 1.85246 1.97369 1.97374 1.89821 2.10747 2.10649 2.06922 2.11453 2.08875 2.07990 2.11461 2.08897 2.07960 2.07384 2.10454 2.10480 2.07384 2.10425 2.10509 2.08171 2.08117 2.12030 -0.01926 3.12034 -3.13385 1.01645 -1.00286 1.94907 -0.15128 -2.26852 -0.21114 1.92849 -2.26958 -1.40595 2.92366 0.77759 -0.99040 1.04718 -3.10664 -1.19565 0.93548 3.01165 3.08791 -1.14067 1.02022 0.06505 2.11966 -2.00264 0.07446 -3.06296 3.11889 -0.01853 3.06263 -0.04970 0.02236 -3.08996 -0.01558 3.09511 0.00313 -3.12695 -3.13417 0.00238 -0.00730 3.13498 -3.13931 0.00427 0.00423 -3.13804 3.13837 -0.00261 -0.00288 3.13932 -1.55867 2.65514 0.52573 0.44795 -1.62142 2.53236 2.54255 0.47318 -1.65623 -2.67483 1.47415 -0.62396 1.57188 -0.56233 -2.66044 -0.52681 -2.66102 1.52406 -1.63530 2.57386 0.38050 0.48421 -1.58982 2.50001 2.58205 0.50803 -1.68533 3.03669 0.87592 -1.22094 -1.19750 2.92492 0.82806 0.99401 -1.16677 3.01956 0.01008 -3.14074 -3.12737 0.00499 -0.01820 3.12141 3.13532 -0.00825 1.53101 -1.61277 -2.69214 0.44726 -0.52491 2.61450 3.13309 -0.01157 -0.00636 3.13216 -3.13260 0.01050 0.00686 -3.13323 0.00172 -3.13944 -3.13682 0.00520 -0.00269 3.13840 3.13741 -0.00468 -3.13896 0.00264 0.00220 -3.13939 3.13943 -0.00216 -0.00166 3.13993 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000013 0.009015 0.001757 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.432319e-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 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 14 14 15 15 16 16 17 18 19 22 22 22 23 23 24 24 25 25 26 26 27 27 28 20 22 13 15 12 35 14 36 16 38 13 17 18 18 19 17 21 20 21 21 41 42 13 14 29 30 15 31 16 32 33 34 19 37 20 23 39 40 24 25 26 43 27 44 28 45 28 46 1.9649 1.8106 1.9205 1.455 1.5062 1.4637 0.9901 1.4667 0.9928 1.469 0.9908 1.4861 1.3959 1.4163 1.3426 1.4085 1.36 1.3748 1.3572 1.3842 1.3762 1.0158 1.0157 1.5592 1.5511 1.1036 1.105 1.5422 1.0989 1.5422 1.1067 1.1083 1.1004 1.4297 1.0862 1.4204 1.5079 1.1001 1.1003 1.4187 1.4184 1.4124 1.0961 1.4126 1.0961 1.4102 1.0936 1.4099 1.0935 -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 = -0.0001|-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 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 20 13 12 14 16 13 13 17 18 17 20 21 21 41 4 4 4 13 13 14 3 3 3 7 7 12 5 5 5 12 12 15 3 3 3 14 14 16 6 6 6 15 15 33 7 7 9 7 7 8 8 8 17 2 2 10 9 9 10 2 2 2 23 23 39 22 22 24 23 23 26 23 23 27 24 24 28 25 25 28 1 1 26 2 3 4 5 6 7 7 7 8 9 10 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 22 15 35 36 38 17 18 18 19 21 21 41 42 42 13 14 29 14 29 29 7 12 30 12 30 30 12 15 31 15 31 31 14 16 32 16 32 32 15 33 34 33 34 34 9 19 19 8 37 37 17 20 20 10 19 19 10 11 11 23 39 40 39 40 40 24 25 25 26 43 43 27 44 44 28 45 45 28 46 46 26 27 27 99.6205 109.6861 109.1178 110.1379 109.4994 125.0369 128.2297 106.4605 104.5178 111.8368 119.0206 119.0256 119.5594 121.4148 110.2729 107.8738 111.7302 103.1253 111.894 111.5537 108.5687 107.1586 108.9791 111.3195 108.794 111.9342 111.8784 113.1324 105.1877 103.7526 111.5252 111.5559 105.7577 108.2457 106.9938 114.0385 110.6002 110.8117 110.5937 112.0998 105.3955 109.1827 110.0848 109.424 127.6688 105.3485 126.9822 112.8751 121.1929 125.9086 110.7835 133.6509 115.5628 120.2598 119.9419 119.7981 126.797 117.3824 115.8206 108.9956 106.3301 106.1436 113.0816 113.0846 108.7598 120.749 120.6941 118.5568 121.1538 119.6775 119.1686 121.1587 119.6897 119.1515 118.8244 120.5803 120.5952 118.8241 120.5639 120.612 119.276 119.2429 121.4811 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 22 20 20 20 15 15 15 13 13 13 35 35 35 36 36 36 38 38 38 17 17 17 18 18 18 13 13 18 18 13 13 17 17 19 19 18 18 21 21 17 17 21 21 20 20 41 41 42 42 4 4 4 14 14 14 29 29 29 4 4 4 13 13 13 29 29 29 5 5 5 12 12 12 31 31 31 3 3 3 14 14 14 32 32 32 7 7 9 9 8 8 17 17 2 2 39 39 40 40 22 22 25 25 22 22 24 24 23 23 43 43 23 23 44 44 24 24 45 45 25 25 46 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 19 19 19 19 22 22 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 20 20 22 22 22 13 13 13 15 15 15 12 12 12 14 14 14 16 16 16 13 13 13 13 13 13 17 17 17 17 18 18 18 18 18 18 19 19 17 17 21 21 20 20 21 21 21 21 21 21 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 10 19 23 39 40 7 12 30 14 16 32 13 14 29 12 15 31 15 33 34 3 12 30 3 12 30 9 19 9 19 8 37 8 37 7 37 17 20 7 19 10 11 2 19 9 11 9 10 9 10 3 7 30 3 7 30 3 7 30 5 15 31 5 15 31 5 15 31 3 16 32 3 16 32 3 16 32 6 33 34 6 33 34 6 33 34 8 20 8 20 2 10 2 10 24 25 24 25 24 25 26 43 26 43 27 44 27 44 28 45 28 45 28 46 28 46 1 27 1 27 1 26 1 -1.0884 178.7541 -179.5775 58.2202 -57.4816 111.6191 -8.7204 -130.0261 -12.0431 110.5512 -129.9808 -80.5178 167.5523 44.5918 -56.7502 60.0016 -177.9956 -68.5519 53.5496 172.5028 176.978 -65.2998 58.5061 3.8085 121.5307 -114.6634 4.2813 -175.478 178.6908 -1.0685 175.4591 -2.8806 1.287 -177.0527 -0.8945 177.3519 0.1765 -179.1643 -179.5622 0.1473 -0.4334 179.5836 -179.8906 0.2666 0.2416 -179.7751 179.7668 -0.2181 -0.0803 179.9347 -89.2692 152.1591 30.1548 25.6977 -92.874 145.1218 145.7147 27.1429 -94.8613 -153.2521 84.4634 -35.7447 90.0668 -32.2177 -152.4259 -30.1838 -152.4682 87.3236 -93.7383 147.4409 21.7602 27.7103 -91.1104 143.2088 147.8977 29.0769 -96.6038 173.9789 50.1818 -69.9582 -68.6248 167.5782 47.4382 56.9444 -66.8527 173.0074 0.5839 -179.9448 -179.1777 0.2936 -1.0239 178.8194 179.6592 -0.4975 87.8316 -92.2856 -154.1379 25.7449 -29.9678 149.9149 179.5224 -0.6524 -0.3628 179.4623 -179.4954 0.5893 0.3899 -179.5254 0.0996 -179.8768 -179.7264 0.2972 -0.1528 179.8194 179.7629 -0.2649 -179.8529 0.1483 0.1235 -179.8753 179.8791 -0.1221 -0.0931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 450.18199999999973 AuxInfo=1/0/N:24,25,26,27,16,22,18,23,28,15,19,14,12,17,20,13,21,1,11,8,9,10,7,6,5,4,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,11.3,14.3,15.3,17.3,20.2,21.2,22.2/rA:46BrSOOOONN2N2N2NCCCCCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s4;s3s7s12;s5s12;s3s14;s6s15;s7s9;s7s8;s8s17;s2s10s19;s9s10s11;s2;s22;s23;s23;s24;s25;s1s26s27;s12;s13;s14;s15;s16;s16;s4;s5;s18;s6;s22;s22;s11;s11;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.872711 0.000000 13.773410 7.161808 0.000000 15.016301 8.158260 3.224685 0.000000 13.913234 7.517249 3.328182 3.530498 0.000000 16.975206 10.467717 3.653607 4.317730 3.856842 0.000000 11.767501 4.986339 2.319671 3.626568 3.722214 5.720681 0.000000 9.706130 3.276326 4.070923 5.907733 5.145846 7.452378 2.303199 0.000000 11.378838 4.607063 4.492133 3.895363 4.783423 7.383183 2.499368 3.649899 0.000000 9.057062 2.677035 6.423637 6.364547 6.520191 9.538747 4.121985 3.764290 2.488409 0.000000 11.087106 5.039141 6.828647 5.592137 6.589898 9.454735 4.843699 5.501534 2.364981 2.366941 0.000000 13.878554 7.065894 2.425301 1.424322 2.446242 4.227192 2.514731 4.697204 3.233779 5.545603 5.230085 0.000000 13.248033 6.444623 1.432909 2.408723 3.340906 4.553403 1.483500 3.729215 3.151063 5.285845 5.454937 1.557501 0.000000 14.528543 7.884452 2.429791 2.389501 1.416623 3.018454 3.375235 5.264396 4.591025 6.693073 6.570740 1.550572 2.465076 0.000000 14.605570 8.052449 1.460727 3.213815 2.451382 2.428870 3.340152 5.037825 5.242778 7.241824 7.463620 2.458327 2.389536 1.543913 0.000000 16.031551 9.448485 2.381087 3.567566 3.684198 1.426401 4.578699 6.374415 6.380871 8.541086 8.561955 3.406645 3.358226 2.564215 1.538648 0.000000 10.919452 4.047709 3.676405 4.134683 4.386336 6.906005 1.397881 2.336124 1.368426 2.750554 3.563993 3.138795 2.574307 4.253632 4.573725 5.831145 0.000000 11.030378 4.557076 2.757206 4.941746 4.314509 6.191652 1.444416 1.330998 3.618080 4.531575 5.815245 3.751053 2.622708 4.206390 3.790024 5.068928 2.272002 0.000000 9.559969 2.726139 4.511565 5.534381 5.194180 7.859234 2.268548 1.406948 2.499263 2.398464 4.119574 4.426758 3.718897 5.306719 5.444212 6.791652 1.448108 2.190851 0.000000 8.563423 1.741066 5.875548 6.491031 6.225766 9.150081 3.581435 2.590403 2.866014 1.346808 3.595888 5.477082 4.958504 6.450443 6.760025 8.117707 2.429960 3.586182 1.410010 0.000000 10.459974 3.978405 5.802722 5.184740 5.842524 8.713298 3.652329 4.120123 1.383466 1.404791 1.383830 4.552384 4.505656 5.845139 6.548693 7.741741 2.292462 4.490339 2.738459 2.363224 0.000000 6.188454 1.823093 8.659811 9.161989 8.738413 11.896029 6.383102 4.994427 5.344108 2.907859 4.923684 8.194843 7.763202 9.140409 9.511318 10.903995 5.213948 6.206936 4.151194 2.806924 4.296371 0.000000 4.697641 2.622217 9.774798 10.535198 9.875817 13.028425 7.565085 5.879789 6.770955 4.378289 6.404696 9.503911 8.998171 10.353779 10.629032 12.044629 6.505389 7.175507 5.296859 4.076901 5.775693 1.490831 0.000000 4.171875 3.399741 10.433546 11.335722 10.896416 13.836818 8.259459 6.497451 7.566291 5.231809 7.242383 10.354530 9.688662 11.262433 11.412423 12.768205 7.256564 7.793067 6.025378 4.884289 6.606554 2.510592 1.404997 0.000000 4.171882 3.408242 10.381375 11.188109 10.121981 13.447333 8.241629 6.489119 7.541979 5.213034 7.179339 10.072108 9.681913 10.771917 11.095154 12.569255 7.237586 7.783702 6.010260 4.871036 6.576223 2.510577 1.405009 2.428949 0.000000 2.865943 4.574872 11.585429 12.646005 12.028497 14.968198 9.473335 7.570686 8.915810 6.590883 8.613271 11.619430 10.924732 12.454509 12.548135 13.916935 8.538101 8.886199 7.246223 6.171844 7.977359 3.795420 2.431093 1.397209 2.805667 0.000000 2.865983 4.581232 11.538341 12.513417 11.329307 14.607719 9.457764 7.563550 8.895111 6.575922 8.560117 11.367635 10.918746 12.011278 12.259345 13.734050 8.521933 8.877996 7.233633 6.161331 7.952155 3.795386 2.431081 2.805662 1.397181 2.437103 0.000000 1.911602 5.046985 12.083801 13.173546 12.211901 15.316168 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3.008559 3.323198 2.752504 2.180500 1.100365 5.819768 5.531237 6.966221 8.206026 7.422025 11.033774 12.402362 13.147776 13.108599 14.463948 14.428413 15.045308 4.065108 3.533385 2.694451 3.100223 1.802860 0.000000 15.272439 8.248359 3.788334 0.990136 4.413924 5.018524 3.928738 6.179489 3.713775 6.160579 5.150316 2.017948 2.825653 3.298152 3.952706 4.125764 4.217930 5.287454 5.637303 6.467446 4.908084 9.040669 10.523760 11.332495 11.277422 12.721623 12.672432 13.320851 2.320615 2.620426 3.446803 5.018675 4.826860 3.318838 0.000000 13.073291 6.236378 3.026872 4.062878 0.992752 4.733162 2.659209 3.588001 4.262514 5.643209 6.332749 2.676718 2.911210 2.034541 2.717955 4.202865 3.444967 2.803667 3.900092 5.062866 5.266545 7.670464 8.852283 9.806560 9.249671 10.990543 10.492638 11.285944 2.700179 4.005304 2.892023 2.664615 4.875472 4.610542 4.678167 0.000000 12.303064 5.504288 2.558573 5.255371 3.772409 5.807893 2.186111 2.166299 4.568883 5.593909 6.815920 4.031953 2.908700 3.955383 3.436065 4.767643 3.282882 1.086204 3.235931 4.623504 5.518902 7.253967 8.302774 8.882872 8.993699 10.024399 10.124071 10.581518 4.386215 3.611032 5.029529 3.235459 4.801189 5.300085 5.711231 2.940444 0.000000 17.693734 10.769519 4.043398 4.879569 4.285379 0.990800 6.097912 7.609459 7.936239 9.975279 10.092067 4.786370 5.097389 3.548652 2.730576 2.027638 7.353305 6.345704 8.158639 9.495588 9.252016 12.281807 13.502848 14.310948 14.012721 15.513603 15.236943 15.932591 5.691711 5.736229 3.296476 2.568219 2.387658 2.887618 5.855077 4.832683 5.754282 0.000000 6.803345 2.467118 8.801148 9.044560 8.129030 11.844197 6.419817 5.335883 5.118743 2.719692 4.413334 7.984854 7.709643 8.793709 9.547012 10.913191 5.166620 6.443570 4.330442 2.954564 3.974368 1.100075 2.187408 3.439647 2.716795 4.624535 4.110719 4.869900 7.147634 7.936622 9.581978 9.772158 11.391255 10.880289 8.739522 7.431686 7.446349 12.125690 0.000000 6.803972 2.464612 8.747007 9.186490 8.738469 12.111951 6.397003 5.304085 5.109457 2.721073 4.416910 8.221324 7.665467 9.188660 9.730979 11.016468 5.149720 6.408653 4.310228 2.944744 3.971704 1.100334 2.187646 2.733780 3.426706 4.122148 4.615125 4.870380 7.527640 7.680697 10.065304 10.018572 11.353666 10.943349 8.803370 7.975114 7.396950 12.416477 1.788705 0.000000 10.471130 5.080934 7.752207 6.801551 7.532182 10.487826 5.666756 6.070699 3.271747 2.497722 1.015799 6.307114 6.334774 7.598689 8.498284 9.492130 4.332585 6.516489 4.662621 3.851569 2.069363 4.458050 5.845885 6.663474 6.625046 7.997196 7.964969 8.553023 5.449835 6.175710 8.182717 9.146481 10.058882 9.072118 6.147503 7.145684 7.584886 11.063255 3.963083 3.975613 0.000000 12.061651 6.023383 6.706766 5.276459 6.667295 9.157161 4.971714 6.040122 2.532102 3.268969 1.015706 5.045008 5.251984 6.455318 7.369660 8.178035 3.868628 6.111420 4.719084 4.424117 2.074769 5.863356 7.333280 8.145548 8.127167 9.523008 9.507258 10.115870 4.269116 4.991409 6.933874 8.158892 8.781907 7.630913 4.527141 6.443930 7.098522 9.825005 5.412904 5.413870 1.771742 0.000000 5.094757 3.612527 10.341333 11.293788 10.623855 13.897557 8.123813 6.563300 7.314136 5.079111 6.871111 10.266542 9.468265 11.124723 11.439531 12.746942 7.082919 7.790045 5.995355 4.851317 6.339421 2.753892 2.180314 1.096065 3.434799 2.169169 3.923732 3.421400 9.702019 9.461721 12.088281 11.587335 12.927542 12.789743 10.971970 9.753899 8.607426 14.091837 3.770965 2.540836 6.436672 7.839346 0.000000 5.094021 3.695675 10.528348 11.048548 9.451190 13.400667 8.234325 6.721163 7.350441 5.083441 6.833941 9.851592 9.614422 10.386307 11.134903 12.602183 7.162307 7.950029 6.098552 4.914238 6.342873 2.752654 2.180163 3.434929 1.096060 3.923675 2.169167 3.421154 9.016208 10.010274 11.153465 11.155921 13.086083 12.718627 10.870924 8.731991 8.811011 13.548243 2.508621 3.749923 6.365631 7.805442 4.344989 0.000000 3.027960 5.568501 12.561657 13.677994 12.674961 16.077340 10.383934 8.585804 9.721271 7.419531 9.238427 12.578411 11.784056 13.316360 13.612265 14.975447 9.409830 9.879072 8.208825 7.100849 8.734460 4.725448 3.457042 2.182317 3.921237 1.093601 3.450007 2.180503 11.998985 11.850120 14.284075 13.643219 15.133785 15.100071 13.401409 11.778884 10.601554 16.191142 5.577526 4.830585 8.720527 10.225349 2.503032 5.017263 0.000000 3.027141 5.622787 12.716177 13.475642 11.707822 15.648998 10.470601 8.707206 9.748384 7.422214 9.210391 12.241324 11.901816 12.704807 13.356752 14.852090 9.469624 10.005832 8.284469 7.143861 8.736656 4.724487 3.456788 3.921232 2.182281 3.450114 1.093541 2.180358 11.450447 12.293033 13.500699 13.278108 15.269533 15.039609 13.318396 10.946187 10.767724 15.719459 4.813138 5.563234 8.667729 10.198948 5.017263 2.502652 4.351842 0.000000 0.4641716 0.0337435 0.0325331 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= 292 293 295 295 295 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 21528 NPrTT= 108971 LenC2= 16007 LenP2D= 48373. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 325 RedAO= T EigKep= 9.64D-04 NBF= 325 NBsUse= 325 1.00D-06 EigRej= -1.00D+00 NBFU= 325 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= 291 291 291 291 291 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1642.60037308669 -1642.60825101702 -0.007877930337 -1642.95847941634 -0.350228399316 -1642.95389033729 0.004589079045 -1643.02040612652 -0.066515789229 -1643.02833881990 -0.007932693381 -1643.02891712045 -0.000578300543 -1643.02901274583 -0.000095625382 -1643.02902288528 -0.000010139454 -1643.02902352661 -0.000000641327 -1643.02902362109 -0.000000094480 -1643.02902363301 -0.000000011923 -1643.02902363421 -0.000000001199 -1643.02902363423 -0.000000000019 -1643.02902363438 -0.000000000153 -1643.02902363 15 1.628321174564e+03 -9.088535773860e+03 3.197035447830e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 339417 IEndB= 339417 NGot= 939524096 MDV= 939307270 LenX= 939307270 LenY= 939201204 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. 3.00019277e-01 -1.43462242e+00 -4.70684016e-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 35 16 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.017188427 0.009144979 0.001929436 -0.003924131 0.035559486 -0.001220155 -0.004138692 0.006668883 -0.010921484 0.018071228 -0.021842831 -0.008879415 -0.011171908 0.003606735 0.033727576 0.022281605 -0.002775801 0.017150583 -0.013861699 0.002546152 0.001081075 -0.009764255 0.003867920 0.001428620 -0.002631267 -0.001247000 0.000998074 0.017252229 -0.023089015 0.000010815 -0.001715300 0.007447113 -0.006089626 -0.000142702 0.003195851 -0.003569375 -0.014972596 0.002367643 -0.004712819 0.007264837 0.000082061 -0.004650446 0.012935423 0.000734348 -0.008642952 -0.000829023 -0.003875363 -0.005666236 -0.013786571 0.000864978 0.000614148 0.008986592 -0.018601817 -0.001006153 0.025598096 0.000053159 -0.003162439 0.014145712 -0.005268059 -0.001969291 -0.003674151 0.010807568 0.002521628 -0.003247468 -0.029644783 0.001542003 -0.003577010 -0.008806583 0.000675084 0.002501088 -0.001471671 -0.003427051 0.003360999 -0.001281633 0.002856035 -0.005148601 0.002172886 -0.010468813 -0.002442833 0.002711005 0.011236836 0.001340754 -0.000663515 -0.000130569 0.001075113 0.007676238 -0.001782788 -0.003577937 -0.005066767 0.008881489 -0.009181616 0.004031328 -0.010193918 0.006782443 -0.001984303 0.004921330 -0.004614035 0.000918704 -0.004288285 -0.008050948 0.003520960 -0.000571118 0.000292406 -0.001820884 -0.003047319 -0.005402621 0.002484773 -0.001307951 -0.000421693 0.001303795 -0.000331554 -0.000368787 0.006976913 0.004331468 0.000268886 0.005524510 -0.001723788 0.000457220 0.005371422 0.001034105 -0.008629567 -0.000150425 0.002539902 0.009577714 -0.001286205 0.000374797 0.001450977 -0.001219879 -0.002935164 0.002092217 -0.001064126 0.002498074 -0.001779098 0.000730996 -0.000949491 -0.001492604 0.000790257 0.001295122 0.035559486 0.008770775 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1643.05392912261 -1643.05396008714 -0.000030964536 -1643.05395949712 0.000000590025 -1643.05396043517 -0.000000938048 -1643.05396044230 -0.000000007128 -1643.05396045299 -0.000000010695 -1643.05396045325 -0.000000000264 -1643.05396045323 0.000000000029 -1643.05396045327 -0.000000000040 -1643.05396045 9 1.627490318500e+03 -9.046542480381e+03 3.176398105138e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 339417 IEndB= 339417 NGot= 939524096 MDV= 939307270 LenX= 939307270 LenY= 939201204 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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0.00096 -0.00337 -0.05783 0.03857 0.05779 -0.58956 -0.44185 -0.05479 0.00520 -0.00062 0.00143 0.00426 -0.04436 -0.09080 -0.13533 0.00162 -0.00136 -0.03930 0.00013 0.00027 -0.01203 0.02577 -0.00431 0.09094 0.00040 -0.00074 0.00015 0.00177 -0.00019 -0.00022 0.00016 0.00022 -0.00034 -0.00752 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 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 1.21424 0.78341 0.98651 1.30340 1.36953 0.22499 0.50999 0.53939 0.01007 0.01952 0.02800 0.74110 1.22725 0.97907 1.00643 1.09197 0.85927 1.78849 1.79604 1.80938 0.21236 0.21116 0.20927 0.57270 0.67030 0.83782 0.29391 0.52453 0.88258 1.13241 0.85931 0.94663 0.92250 1.13420 1.11371 1.15596 0.33470 0.31614 0.36383 1.13234 0.85945 0.94361 0.92475 1.11259 1.05204 1.27568 0.40780 0.27427 0.46891 1.13236 0.85942 0.94716 0.91707 1.04681 1.27297 1.11454 0.26347 0.47950 0.40187 1.13238 0.85948 0.94871 0.90760 1.20240 1.06880 1.15964 0.45797 0.28771 0.40114 1.15923 0.83090 0.82803 0.72700 0.97700 0.97976 1.12449 0.10268 0.07547 0.42404 1.15985 0.83022 0.89273 0.77289 0.98882 1.03043 0.87487 0.02895 0.17340 0.28537 1.15964 0.83044 0.87425 0.73378 1.04976 0.96518 0.94447 0.17734 0.03474 0.32147 1.15962 0.83046 0.87068 0.74352 1.06584 0.97244 0.92559 0.17382 -0.00859 0.32013 1.15905 0.83137 0.82175 0.72400 1.00485 0.95146 1.20118 0.18039 0.18178 0.53119 1.17445 0.81401 0.74672 0.57840 0.83781 0.84118 0.87122 0.12128 0.11555 0.08168 1.17451 0.81397 0.75391 0.56785 0.74123 0.80547 0.96938 0.02904 0.06322 0.18512 1.17443 0.81401 0.74519 0.56247 0.85751 0.86007 0.83910 0.12007 0.03067 0.12655 1.17453 0.81390 0.75388 0.55872 0.82582 0.94004 0.76344 0.03025 0.16320 0.10415 1.17441 0.81420 0.74526 0.62397 0.78624 0.98624 0.81567 0.06984 0.26572 0.09511 1.17428 0.81405 0.76838 0.25129 0.87126 0.88887 0.83462 0.06094 -0.04719 0.20928 1.17442 0.81414 0.77754 0.45820 0.87980 0.86387 0.81817 0.10244 0.13384 0.22006 1.17420 0.81396 0.75150 0.37266 0.91126 0.85017 0.87848 -0.16879 0.09335 0.22787 1.17441 0.81392 0.74715 0.70836 0.90206 0.88392 0.77023 0.06431 0.04287 0.24339 1.17443 0.81430 0.78185 0.23554 0.87219 0.86161 0.79504 0.30976 0.01392 0.18931 1.17432 0.81409 0.71788 0.86041 0.83530 0.83856 0.97412 0.08823 0.14705 0.35608 1.17438 0.81401 0.75194 0.40222 0.87583 0.79355 0.91723 -0.13167 0.15075 -0.23307 1.17441 0.81404 0.75529 0.55002 0.89310 0.77548 0.93695 0.06641 0.21988 0.17692 1.17441 0.81404 0.75541 0.54971 0.89762 0.77692 0.93071 0.10149 0.23137 0.13974 1.17439 0.81408 0.75613 0.51674 0.90387 0.78745 0.92244 0.03702 0.20129 0.06755 1.17439 0.81408 0.75614 0.51653 0.89467 0.78478 0.93439 -0.00206 0.19007 0.11706 1.17455 0.81401 0.75021 0.66364 0.76333 0.80850 0.94630 0.01994 0.23238 0.03395 0.51040 0.19278 0.51326 0.20308 0.50978 0.18615 0.51471 0.22975 0.51317 0.27292 0.51121 0.21977 0.48456 0.15648 0.48655 0.16197 0.50769 0.19286 0.48970 0.17101 0.50771 0.20375 0.50744 0.20380 0.48827 0.17850 0.48965 0.18284 0.51417 0.23954 0.51428 0.24035 0.51213 0.23523 0.51215 0.23499 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 Br S O O O O N N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.010961 0.286370 -0.279389 -0.451447 -0.435161 -0.425832 -0.228610 -0.037523 -0.091083 -0.053529 -0.587017 -0.182314 -0.103694 -0.130074 -0.127931 -0.376655 0.174224 -0.242476 0.095337 -0.350619 -0.047958 -0.806052 0.484824 -0.362496 -0.371410 -0.180976 -0.180059 -0.206815 0.296818 0.283664 0.304068 0.255540 0.213908 0.269017 0.358960 0.351484 0.299451 0.339291 0.288541 0.288766 0.333225 0.327513 0.246297 0.245366 0.252638 0.252854 0.00000 4.35469921e-01 -1.62451936e+00 -7.32272648e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1069 -4.1291 -1.8613 4.6625 -209.3981 -161.5244 -179.6866 16.2816 -8.2557 4.0707 -25.8617 22.0120 3.8498 16.2816 -8.2557 4.0707 312.3962 -201.2372 44.6111 203.9814 10.4989 -56.3078 28.8297 -49.8922 12.8866 19.8209 -33302.8519 -1675.6858 -944.8196 1052.0163 212.2302 423.6473 -20.1811 245.8368 -118.5406 -4840.7852 -4830.8931 -533.3401 27.0794 136.2403 18.3175 0 -1643.0539605 4.591E-9 2.346E-5 -19.2275592,16.3653521,2.8622072,12.1049946,-6.1379338,3.0264969 C01 [X(C17H18Br1N5O4S1)] 0.4354699 -1.6245194 -0.7322726 @ 0.000016138 -0.000006812 0.000001097 0.000013211 0.000011004 -0.000000330 0.000001638 0.000027954 0.000063415 -0.000058207 0.000029570 -0.000015734 -0.000013941 -0.000009428 -0.000069839 -0.000025114 0.000007089 -0.000039252 0.000005882 0.000053295 -0.000028645 0.000028073 -0.000018361 0.000019499 0.000025463 0.000023099 -0.000006086 -0.000014494 0.000072276 0.000025069 -0.000000819 0.000032710 0.000031436 0.000039000 -0.000032383 -0.000001447 -0.000019439 -0.000063421 0.000005732 -0.000008407 0.000020544 0.000015578 -0.000008589 -0.000015875 -0.000055957 0.000026736 0.000018103 0.000008061 0.000021261 -0.000022711 -0.000005659 -0.000007815 -0.000010012 -0.000004977 -0.000044980 0.000052109 0.000012206 0.000006291 -0.000074586 -0.000057774 -0.000004388 -0.000071779 0.000001504 -0.000057618 -0.000006025 0.000012113 0.000034126 0.000009417 0.000013638 -0.000008043 0.000010685 -0.000009076 -0.000007787 -0.000011669 0.000006530 0.000008124 -0.000006385 0.000012306 0.000000275 0.000003638 -0.000014034 -0.000011855 0.000004363 0.000014355 -0.000002391 0.000013335 0.000007787 0.000001146 -0.000013243 0.000006249 -0.000004208 0.000009368 0.000005214 0.000003484 0.000007975 -0.000012373 -0.000005110 -0.000004842 -0.000003648 0.000009025 -0.000002975 0.000009876 0.000020523 0.000012534 0.000019732 0.000032300 -0.000007477 0.000018158 -0.000012683 0.000004456 -0.000009821 -0.000008027 -0.000021959 -0.000006021 0.000006275 -0.000001558 0.000005150 0.000014778 -0.000017656 0.000009002 0.000009305 -0.000004599 0.000004314 -0.000005786 0.000001317 -0.000001035 0.000002160 -0.000003890 0.000008045 0.000002335 0.000004400 0.000000152 -0.000000480 -0.000004840 0.000000883 0.000002630 0.000003246 0.000004607 450.18199999999973 AuxInfo=1/0/N:24,25,26,27,16,22,18,23,28,15,19,14,12,17,20,13,21,1,11,8,9,10,7,6,5,4,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,11.3,14.3,15.3,17.3,20.2,21.2,22.2/rA:46BrSOOOONN2N2N2NCCCCCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s4;s3s7s12;s5s12;s3s14;s6s15;s7s9;s7s8;s8s17;s2s10s19;s9s10s11;s2;s22;s23;s23;s24;s25;s1s26s27;s12;s13;s14;s15;s16;s16;s4;s5;s18;s6;s22;s22;s11;s11;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000243950 EM64L-G09RevD.01 20-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C17H18BrN5O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 450.18199999999973 0 1 AuxInfo=1/0/N:24,25,26,27,16,22,18,23,28,15,19,14,12,17,20,13,21,1,11,8,9,10,7,6,5,4,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,11.3,14.3,15.3,17.3,20.2,21.2,22.2/rA:46BrSOOOONN2N2N2NCCCCCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s4;s3s7s12;s5s12;s3s14;s6s15;s7s9;s7s8;s8s17;s2s10s19;s9s10s11;s2;s22;s23;s23;s24;s25;s1s26s27;s12;s13;s14;s15;s16;s16;s4;s5;s18;s6;s22;s22;s11;s11;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9804.inp" -scrdir="/scratch/" chk=000243950-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 000243950 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 79 32 16 16 16 16 14 14 14 14 14 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 78.9183361 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000252 0.000058 0.065337 0.025460 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.772765e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2599.6000183284 325 751 325 105 105 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 46 46 46 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 0 450.18199999999973 AuxInfo=1/0/N:24,25,26,27,16,22,18,23,28,15,19,14,12,17,20,13,21,1,11,8,9,10,7,6,5,4,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,11.3,14.3,15.3,17.3,20.2,21.2,22.2/rA:46BrSOOOONN2N2N2NCCCCCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s4;s3s7s12;s5s12;s3s14;s6s15;s7s9;s7s8;s8s17;s2s10s19;s9s10s11;s2;s22;s23;s23;s24;s25;s1s26s27;s12;s13;s14;s15;s16;s16;s4;s5;s18;s6;s22;s22;s11;s11;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.167755 0.000000 14.404694 7.311666 0.000000 15.471690 8.369954 3.161836 0.000000 13.928738 7.114337 3.250145 3.696789 0.000000 17.652444 10.623357 3.775315 4.056898 4.114722 0.000000 12.201635 5.043413 2.387998 3.736075 3.332226 5.798608 0.000000 10.271665 3.341973 4.167669 6.003374 4.551732 7.542396 2.299230 0.000000 11.585000 4.677998 4.484480 4.089872 4.703687 7.423125 2.473506 3.650321 0.000000 9.199176 2.756307 6.444368 6.521138 6.293184 9.587902 4.087827 3.772679 2.466939 0.000000 11.050325 5.088994 6.800332 5.796773 6.686496 9.501013 4.804341 5.493392 2.350348 2.338674 0.000000 14.262245 7.147147 2.426218 1.463708 2.500551 4.181777 2.514869 4.680700 3.302967 5.575174 5.323650 0.000000 13.660970 6.495633 1.454952 2.480946 3.189690 4.646535 1.486121 3.733468 3.084527 5.220493 5.367957 1.559203 0.000000 14.811449 7.780528 2.430775 2.437647 1.466699 3.111793 3.227900 5.035398 4.592714 6.617788 6.656029 1.551133 2.436296 0.000000 15.251184 8.194919 1.506220 3.063423 2.511327 2.475868 3.376407 5.082644 5.291138 7.303089 7.536023 2.433456 2.421168 1.542184 0.000000 16.714034 9.614221 2.470123 3.215077 3.814284 1.468999 4.648803 6.501561 6.343683 8.541703 8.493753 3.283769 3.402477 2.587318 1.542167 0.000000 11.240530 4.101492 3.731453 4.307753 4.107719 6.987013 1.395876 2.336055 1.359992 2.714145 3.534147 3.189997 2.557130 4.175549 4.642321 5.878353 0.000000 11.613583 4.628315 2.839589 4.981017 3.701590 6.262966 1.416251 1.342555 3.582575 4.511826 5.772358 3.690386 2.611359 3.943390 3.795873 5.181611 2.252680 0.000000 9.970793 2.804141 4.574207 5.664791 4.751123 7.932550 2.247030 1.408493 2.496632 2.403271 4.109850 4.433765 3.691918 5.143332 5.498145 6.861972 1.429744 2.175861 0.000000 8.848791 1.810626 5.939679 6.647481 5.860950 9.231087 3.566768 2.600636 2.867416 1.357246 3.586662 5.505040 4.929460 6.326629 6.835685 8.182101 2.411285 3.583989 1.420401 0.000000 10.565314 4.043223 5.798529 5.372789 5.761288 8.756479 3.618207 4.117781 1.374763 1.384233 1.376180 4.615243 4.433136 5.842778 6.608492 7.707204 2.265049 4.455384 2.734728 2.362428 0.000000 6.299189 1.920528 8.783624 9.332106 8.450488 12.037405 6.417287 5.098348 5.337115 2.906572 4.848912 8.250591 7.767841 9.067345 9.658650 11.025530 5.224036 6.292544 4.222450 2.851154 4.266200 0.000000 4.791275 2.801364 10.051907 10.783006 9.667386 13.321876 7.725095 6.142677 6.822893 4.410746 6.317620 9.653650 9.125845 10.380401 10.923284 12.329265 6.613570 7.422994 5.485379 4.204269 5.774047 1.507948 0.000000 4.245689 3.575908 10.702722 11.616861 10.666791 14.144238 8.436554 6.775250 7.628536 5.276223 7.144177 10.522557 9.830639 11.296113 11.699587 13.068981 7.378353 8.060118 6.224568 5.020156 6.611292 2.544422 1.418674 0.000000 4.245342 3.622815 10.804138 11.483401 10.027842 13.872039 8.496061 6.861066 7.647826 5.278336 7.124048 10.297131 9.909550 10.893908 11.532992 12.989504 7.420879 8.146841 6.280164 5.054023 6.612949 2.543463 1.418364 2.438887 0.000000 2.925730 4.787035 11.967177 12.982686 11.864855 15.392417 9.734602 7.948143 9.018509 6.659585 8.519012 11.854630 11.153185 12.563530 12.945423 14.340165 8.722794 9.261213 7.515050 6.353784 8.005459 3.847299 2.465924 1.412414 2.827641 0.000000 2.925007 4.822865 12.059177 12.862664 11.289151 15.140880 9.787058 8.022513 9.035234 6.661487 8.502099 11.653571 11.223781 12.200344 12.794154 14.267547 8.759447 9.337893 7.561945 6.381131 8.007038 3.846835 2.465894 2.827694 1.412622 2.460343 0.000000 1.964944 5.287629 12.579705 13.539494 12.132177 15.843038 10.330517 8.492993 9.628168 7.234843 9.102492 12.354595 11.775505 12.962171 13.436909 14.884196 9.322088 9.827234 8.087861 6.919124 8.600371 4.334264 2.826337 2.429872 2.429786 1.410227 1.409924 0.000000 13.580100 6.570319 3.330708 2.134616 2.599312 5.114403 2.597590 4.532521 2.678169 4.830376 4.502988 1.103628 2.220908 2.209479 3.379606 4.342926 2.797390 3.812318 4.027601 4.901938 3.853859 7.518343 8.937456 9.890241 9.518660 11.223349 10.894726 11.660946 0.000000 13.912467 6.797659 2.093696 2.578386 4.255256 5.196204 2.118396 4.270616 3.091073 5.308633 5.200321 2.222433 1.104973 3.357805 3.224825 3.842228 2.852959 3.270085 4.064048 5.174655 4.408478 7.936961 9.325730 9.930231 10.227305 11.282708 11.547655 12.011196 2.821019 0.000000 15.710155 8.733603 3.346896 2.539905 2.050168 2.729077 4.278078 6.101601 5.359945 7.437907 7.243083 2.205518 3.381000 1.098866 2.197975 2.671744 5.122892 5.038203 6.142474 7.254868 6.577652 9.936161 11.264072 12.232146 11.722657 13.502885 13.039389 13.857975 2.751189 4.163427 0.000000 15.159888 8.260663 2.113703 4.132325 2.566296 2.724311 3.800348 5.061681 5.942246 7.719948 8.223844 3.336812 3.200200 2.191803 1.106660 2.194474 5.105520 3.824564 5.717231 7.085806 7.191630 9.848830 11.020877 11.793835 11.557500 12.975150 12.759270 13.408389 4.135646 4.088569 2.795474 0.000000 16.974950 9.919240 2.622753 4.012068 4.649801 2.147412 4.993314 6.704887 6.858713 8.998373 9.063742 4.072659 3.799877 3.518943 2.174826 1.108315 6.295231 5.362351 7.194078 8.556370 8.222392 11.403321 12.670726 13.310903 13.397128 14.562846 14.642823 15.173009 5.160454 4.082686 3.751539 2.569506 0.000000 16.919388 9.762394 2.796595 2.477787 4.172480 2.055973 4.736816 6.816477 6.055914 8.395864 8.059547 3.008559 3.323198 2.752504 2.180500 1.100365 5.819768 5.531237 6.966222 8.206026 7.422025 11.033774 12.402362 13.147776 13.108598 14.463948 14.428413 15.045308 4.065109 3.533385 2.694450 3.100223 1.802860 0.000000 15.272439 8.248360 3.788334 0.990135 4.413924 5.018525 3.928739 6.179489 3.713775 6.160579 5.150316 2.017948 2.825654 3.298152 3.952707 4.125764 4.217931 5.287455 5.637304 6.467446 4.908085 9.040670 10.523760 11.332495 11.277423 12.721624 12.672433 13.320852 2.320616 2.620426 3.446802 5.018675 4.826860 3.318838 0.000000 13.073290 6.236378 3.026872 4.062878 0.992753 4.733162 2.659208 3.588000 4.262514 5.643209 6.332749 2.676718 2.911209 2.034541 2.717956 4.202865 3.444966 2.803666 3.900092 5.062866 5.266546 7.670464 8.852282 9.806559 9.249670 10.990542 10.492638 11.285944 2.700180 4.005304 2.892023 2.664615 4.875471 4.610542 4.678167 0.000000 12.303064 5.504288 2.558573 5.255372 3.772409 5.807893 2.186111 2.166299 4.568884 5.593909 6.815919 4.031953 2.908700 3.955384 3.436066 4.767644 3.282881 1.086204 3.235931 4.623504 5.518901 7.253967 8.302774 8.882872 8.993699 10.024398 10.124070 10.581518 4.386215 3.611033 5.029529 3.235459 4.801189 5.300086 5.711232 2.940443 0.000000 17.693734 10.769520 4.043399 4.879569 4.285379 0.990801 6.097912 7.609459 7.936239 9.975280 10.092068 4.786371 5.097390 3.548653 2.730576 2.027639 7.353306 6.345705 8.158640 9.495588 9.252017 12.281807 13.502849 14.310949 14.012721 15.513604 15.236943 15.932592 5.691712 5.736230 3.296476 2.568219 2.387658 2.887618 5.855078 4.832684 5.754282 0.000000 6.803345 2.467118 8.801147 9.044560 8.129030 11.844198 6.419817 5.335883 5.118744 2.719692 4.413335 7.984854 7.709643 8.793709 9.547012 10.913191 5.166620 6.443570 4.330442 2.954564 3.974367 1.100075 2.187409 3.439647 2.716795 4.624535 4.110720 4.869900 7.147634 7.936622 9.581977 9.772158 11.391255 10.880288 8.739522 7.431685 7.446348 12.125690 0.000000 6.803972 2.464612 8.747007 9.186490 8.738470 12.111952 6.397003 5.304085 5.109457 2.721073 4.416911 8.221324 7.665467 9.188660 9.730979 11.016469 5.149720 6.408653 4.310228 2.944744 3.971704 1.100335 2.187646 2.733780 3.426706 4.122148 4.615125 4.870381 7.527639 7.680698 10.065304 10.018573 11.353666 10.943349 8.803371 7.975114 7.396950 12.416478 1.788705 0.000000 10.471130 5.080935 7.752207 6.801551 7.532182 10.487826 5.666757 6.070700 3.271746 2.497722 1.015799 6.307114 6.334774 7.598689 8.498284 9.492130 4.332585 6.516489 4.662621 3.851569 2.069363 4.458051 5.845886 6.663474 6.625046 7.997197 7.964969 8.553024 5.449834 6.175710 8.182717 9.146481 10.058881 9.072118 6.147504 7.145685 7.584886 11.063256 3.963083 3.975613 0.000000 12.061650 6.023384 6.706766 5.276459 6.667295 9.157162 4.971714 6.040122 2.532101 3.268969 1.015706 5.045008 5.251984 6.455318 7.369661 8.178035 3.868629 6.111419 4.719084 4.424117 2.074769 5.863356 7.333280 8.145548 8.127167 9.523008 9.507258 10.115871 4.269115 4.991408 6.933874 8.158892 8.781906 7.630913 4.527141 6.443930 7.098522 9.825005 5.412904 5.413870 1.771742 0.000000 5.094757 3.612527 10.341333 11.293788 10.623855 13.897557 8.123813 6.563300 7.314136 5.079111 6.871111 10.266541 9.468265 11.124723 11.439531 12.746942 7.082918 7.790045 5.995355 4.851317 6.339420 2.753892 2.180314 1.096065 3.434798 2.169169 3.923732 3.421400 9.702018 9.461721 12.088281 11.587335 12.927541 12.789743 10.971970 9.753898 8.607425 14.091837 3.770965 2.540835 6.436673 7.839346 0.000000 5.094021 3.695675 10.528348 11.048547 9.451190 13.400667 8.234324 6.721162 7.350441 5.083441 6.833941 9.851592 9.614421 10.386306 11.134903 12.602183 7.162306 7.950028 6.098552 4.914238 6.342872 2.752653 2.180163 3.434929 1.096060 3.923675 2.169167 3.421154 9.016207 10.010274 11.153465 11.155921 13.086082 12.718626 10.870924 8.731991 8.811010 13.548243 2.508621 3.749923 6.365631 7.805441 4.344989 0.000000 3.027960 5.568500 12.561657 13.677994 12.674961 16.077340 10.383934 8.585804 9.721271 7.419531 9.238427 12.578410 11.784056 13.316359 13.612265 14.975447 9.409829 9.879072 8.208825 7.100849 8.734460 4.725448 3.457042 2.182317 3.921237 1.093600 3.450007 2.180503 11.998984 11.850120 14.284075 13.643219 15.133784 15.100070 13.401409 11.778883 10.601553 16.191142 5.577526 4.830585 8.720527 10.225349 2.503032 5.017263 0.000000 3.027141 5.622787 12.716177 13.475643 11.707823 15.648999 10.470602 8.707207 9.748385 7.422214 9.210392 12.241324 11.901817 12.704807 13.356753 14.852091 9.469625 10.005832 8.284469 7.143862 8.736656 4.724487 3.456788 3.921232 2.182281 3.450114 1.093541 2.180359 11.450447 12.293034 13.500700 13.278109 15.269533 15.039609 13.318397 10.946187 10.767724 15.719460 4.813139 5.563235 8.667730 10.198949 5.017263 2.502653 4.351843 0.000000 C17H18BrN5O4S 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 0 450.18199999999973 AuxInfo=1/0/N:24,25,26,27,16,22,18,23,28,15,19,14,12,17,20,13,21,1,11,8,9,10,7,6,5,4,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,11.3,14.3,15.3,17.3,20.2,21.2,22.2/rA:46BrSOOOONN2N2N2NCCCCCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s4;s3s7s12;s5s12;s3s14;s6s15;s7s9;s7s8;s8s17;s2s10s19;s9s10s11;s2;s22;s23;s23;s24;s25;s1s26s27;s12;s13;s14;s15;s16;s16;s4;s5;s18;s6;s22;s22;s11;s11;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4641715 0.0337435 0.0325331 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= 21528 NPrTT= 108971 LenC2= 16007 LenP2D= 48373. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 325 RedAO= T EigKep= 9.64D-04 NBF= 325 NBsUse= 325 1.00D-06 EigRej= -1.00D+00 NBFU= 325 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= 291 291 291 291 291 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1642.64378687067 -1642.62770195243 0.016084918238 -1642.98270883642 -0.355006883991 -1642.98492143351 -0.002212597089 -1643.04857976051 -0.063658327003 -1643.05322306102 -0.004643300505 -1643.05378353005 -0.000560469032 -1643.05384901947 -0.000065489416 -1643.05385938218 -0.000010362717 -1643.05385984259 -0.000000460403 -1643.05385991738 -0.000000074799 -1643.05385992722 -0.000000009836 -1643.05385992776 -0.000000000538 -1643.05385992792 -0.000000000160 -1643.05385992793 -0.000000000006 -1643.05385993 15 1.627490546466e+03 -9.046542753636e+03 3.176398328913e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 339949 IEndB= 339949 NGot= 939524096 MDV= 939306738 LenX= 939306738 LenY= 939200672 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523307 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= 620000000 NMat= 141 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 140 vectors produced by pass 0 Test12= 2.31D-14 1.00D-09 XBig12= 7.90D+02 1.64D+01. AX will form 140 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 2.31D-14 1.00D-09 XBig12= 2.38D+02 3.29D+00. 138 vectors produced by pass 2 Test12= 2.31D-14 1.00D-09 XBig12= 9.65D-01 9.76D-02. 138 vectors produced by pass 3 Test12= 2.31D-14 1.00D-09 XBig12= 9.40D-04 2.98D-03. 118 vectors produced by pass 4 Test12= 2.31D-14 1.00D-09 XBig12= 2.07D-07 5.89D-05. 21 vectors produced by pass 5 Test12= 2.31D-14 1.00D-09 XBig12= 2.33D-11 6.11D-07. 3 vectors produced by pass 6 Test12= 2.31D-14 1.00D-09 XBig12= 4.23D-15 4.95D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 696 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 290.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 462.853 -14.214 234.753 6.525 5.932 173.976 687.764 -42.772 477.551 14.128 23.315 330.665 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7097.200S 2018-01-20T03:12:35.000+01:00 -88.10438 -18.79917 -18.78930 -18.77659 -18.77144 -14.07807 -14.03048 -14.01723 -14.01387 -14.01186 -10.02374 -10.01979 -9.99131 -9.99102 -9.98053 -9.97693 -9.97126 -9.97093 -9.97016 -9.95114 -9.94652 -9.94060 -9.93635 -9.92835 -9.92830 -9.92602 -9.92594 -7.70521 -5.72837 -5.72296 -5.71515 -0.99373 -0.96342 -0.95340 -0.94276 -0.93685 -0.92728 -0.85163 -0.84207 -0.82161 -0.80904 -0.76378 -0.73545 -0.72489 -0.71382 -0.70765 -0.69698 -0.67854 -0.63596 -0.62657 -0.60155 -0.59410 -0.58495 -0.57076 -0.56352 -0.54600 -0.53815 -0.52334 -0.50318 -0.49820 -0.49268 -0.47393 -0.46699 -0.45896 -0.45129 -0.44862 -0.44111 -0.43774 -0.43383 -0.42339 -0.42304 -0.40900 -0.40136 -0.39874 -0.39619 -0.38676 -0.37988 -0.37332 -0.37267 -0.36852 -0.35096 -0.34891 -0.32900 -0.32536 -0.32370 -0.31977 -0.31006 -0.30862 -0.29405 -0.29111 -0.28678 -0.28253 -0.27627 -0.26086 -0.25767 -0.25712 -0.25052 -0.24629 -0.24266 -0.23296 -0.22454 -0.22343 -0.22041 -0.21429 -0.19710 -0.07940 -0.06559 -0.05653 -0.05015 -0.04396 -0.01806 -0.00740 -0.00119 0.01043 0.03034 0.04034 0.04269 0.04561 0.05250 0.05579 0.05798 0.06778 0.07920 0.08093 0.08616 0.09289 0.09632 0.10129 0.10669 0.10947 0.11174 0.11663 0.12231 0.13315 0.14007 0.14434 0.14538 0.14688 0.14800 0.15391 0.15595 0.16361 0.16725 0.17195 0.18694 0.18950 0.19590 0.20093 0.20666 0.21003 0.21688 0.22240 0.22742 0.23291 0.24032 0.24264 0.25002 0.25684 0.27052 0.27441 0.27860 0.28629 0.28700 0.28932 0.29555 0.29902 0.30569 0.31840 0.31890 0.32135 0.32320 0.32613 0.33135 0.33920 0.34133 0.34339 0.34893 0.35214 0.35639 0.35860 0.36039 0.36567 0.37066 0.37842 0.38051 0.38466 0.39041 0.39504 0.39733 0.40408 0.40451 0.40919 0.40984 0.41867 0.42717 0.42819 0.42911 0.43652 0.44520 0.45435 0.45880 0.46075 0.46860 0.46983 0.47654 0.48202 0.49333 0.49991 0.51617 0.52783 0.53010 0.54773 0.55677 0.55841 0.57382 0.57547 0.59348 0.60747 0.61183 0.62291 0.62940 0.63164 0.63903 0.64559 0.65068 0.66517 0.67594 0.68145 0.69905 0.71109 0.72251 0.72922 0.73801 0.74513 0.74637 0.75760 0.77227 0.77725 0.78557 0.80941 0.81708 0.82456 0.83192 0.84655 0.85189 0.87667 0.88042 0.89563 0.90334 0.90752 0.91443 0.93777 0.94416 0.94499 0.95540 0.96117 0.97442 0.99494 1.00723 1.00977 1.02368 1.02632 1.03049 1.04243 1.05791 1.07060 1.08658 1.10250 1.10958 1.13753 1.14016 1.14966 1.15257 1.16096 1.16966 1.20067 1.23383 1.25323 1.26922 1.30573 1.30671 1.31730 1.33312 1.35469 1.41451 1.43750 1.45401 1.46966 1.53916 1.62532 1.72430 1.75960 1.79014 5.12262 5.14772 5.26189 7.40712 7.49934 22.30086 22.34393 22.40110 22.43458 22.48727 22.49474 22.49555 22.54869 22.55448 22.58849 22.59363 22.60819 22.62855 22.64937 22.66762 22.72195 22.76031 31.44140 31.48582 31.52255 31.53442 31.55944 41.46108 41.50140 41.51914 41.53216 191.71936 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 Br S O O O O N N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.010965 0.286324 -0.279439 -0.451514 -0.435237 -0.425835 -0.228648 -0.037573 -0.090961 -0.053479 -0.586880 -0.182306 -0.103452 -0.129740 -0.128114 -0.376609 0.174124 -0.242392 0.095419 -0.350494 -0.048267 -0.806181 0.484821 -0.362510 -0.371408 -0.180977 -0.180016 -0.206865 0.296787 0.283544 0.303972 0.255582 0.213900 0.269015 0.358979 0.351470 0.299410 0.339298 0.288567 0.288776 0.333247 0.327513 0.246333 0.245370 0.252640 0.252839 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 Br S O O O O N N N N N C C C C C C C C C C C C C C C C C 0.010965 0.286324 -0.279439 -0.092535 -0.083767 -0.086537 -0.228648 -0.037573 -0.090961 -0.053479 0.073880 0.114480 0.180092 0.174232 0.127468 0.106306 0.174124 0.057019 0.095419 -0.350494 -0.048267 -0.228838 0.484821 -0.116177 -0.126039 0.071663 0.072823 -0.206865 0.00000 -5.13269653e-01 1.71852523e+00 -3.85657195e-01 4.62853132e+02 -1.42140489e+01 2.34752924e+02 6.52480317e+00 5.93245087e+00 1.73975899e+02 -11.2344 -6.4443 -5.0003 0.0005 0.0009 0.0013 3.7481 11.5530 12.4987 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -9.8063 11.0399 12.3076 22.0197 24.5258 34.5291 59.4360 75.9476 91.3364 102.3257 107.0450 109.1488 131.7165 161.3956 175.7012 187.4671 199.3119 202.9232 231.5416 251.8257 278.5169 279.9114 289.1055 300.1295 310.8683 320.4183 324.9399 344.0614 346.8537 361.4413 376.7317 404.4505 414.6092 424.4182 445.9983 454.1119 493.1551 509.0500 511.6109 527.3919 591.7449 602.9042 615.1280 624.6881 629.2020 634.0240 656.4816 707.7027 715.0124 727.6266 746.4220 764.0135 781.6689 801.0256 810.8760 824.4441 830.0535 832.2168 843.6631 879.2812 886.2580 888.6237 915.2755 953.5366 956.2857 960.1817 970.5897 976.9363 996.1487 997.3727 1010.6110 1022.6662 1041.1402 1052.5516 1059.5444 1080.3521 1092.6627 1096.2293 1131.0490 1143.9853 1150.6724 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4.0089 3.6580 2.9365 1.8532 2.5980 1.6332 1.2763 5.5771 1.1104 1.4116 1.2464 1.8649 2.5095 1.1136 1.9678 1.7282 1.5240 1.5571 1.3318 1.9975 2.0498 1.4245 1.2669 3.0384 1.7213 1.6052 3.2920 1.3129 1.2667 6.3310 7.1403 1.2305 2.7779 1.4131 4.4003 1.1140 2.4610 1.0753 3.3105 9.9239 10.6423 7.3200 6.1873 1.4985 1.0670 1.0865 1.0873 1.0580 1.0876 1.0974 1.0897 1.1080 1.0903 1.0899 1.0953 1.0964 1.0981 1.0665 1.0664 1.0446 1.0662 1.1058 0.0005 0.0004 0.0005 0.0021 0.0024 0.0049 0.0156 0.0291 0.0366 0.0510 0.0298 0.0465 0.0735 0.0942 0.1023 0.1605 0.0956 0.1033 0.1550 0.2250 0.1109 0.2159 0.0701 0.2711 0.0836 0.3262 0.1003 0.1742 0.2562 0.1894 0.4531 0.2757 0.7791 0.7085 0.6938 0.1464 0.5135 0.8376 0.1688 0.7573 1.6689 1.2602 1.3772 1.5725 1.5222 1.4982 1.3778 2.0291 3.4324 1.0304 1.6523 2.5784 2.2843 1.5667 3.0011 0.5989 0.9895 0.5094 0.7315 1.7875 3.4106 0.7120 1.4929 1.6918 0.8480 1.8790 0.7645 2.2030 2.9241 1.9280 2.4124 2.2540 1.8754 1.2097 1.7184 1.1231 0.8978 3.9488 0.8369 1.0884 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