Gaussian 09 GINC-KIMIK2080 CBGUSER 000266876 EM64L-G09RevD.01 3-Mar-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 426.1985999999997 0 1 AuxInfo=1/0/N:27,22,23,19,18,16,15,17,14,25,26,20,21,24,13,10,9,11,7,12,8,1,6,5,3,4,2/E:(10,11)(12,13)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1,26.1/rA:43BrSO1O1O1NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s2;s2;;s2;s6;s1s6;s7;s9;s10;s5s8s11;s2;s7;s9;s10;s11;s14;s15s18;s13;s13;s16;s17s22;;s20s24;s21s24;s24;s8;s14;s15;s16;s17;s18;s20;s21;s19;s22;s23;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13691.inp" -scrdir="/scratch/" chk=000266876.chk nprocshared=4 mem=3GB #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 000266876 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 79 32 16 16 16 14 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 78.9183361 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 2 5 6 6 7 7 8 8 9 9 10 10 11 11 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 24 24 24 25 26 27 27 27 8 3 4 6 13 12 7 8 9 14 12 28 10 15 11 16 12 17 20 21 18 29 19 30 22 31 23 32 19 33 36 25 34 26 35 23 37 38 25 26 27 39 40 41 42 43 1.973 1.449 1.4419 1.7507 1.7145 1.2033 1.4438 1.4337 1.4123 1.4046 1.5455 1.1319 1.4774 1.4043 1.4061 1.4064 1.4918 1.4035 1.4009 1.4014 1.3955 1.091 1.3962 1.0909 1.3953 1.0902 1.395 1.0919 1.3989 1.0896 1.0892 1.3938 1.0977 1.3936 1.0965 1.4 1.0903 1.0889 1.4063 1.4069 1.4908 1.0887 1.0891 1.1006 1.0986 1.1018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 6 2 2 7 6 6 9 1 1 1 6 6 12 7 7 10 9 9 11 10 10 12 5 5 8 2 2 20 7 7 18 9 9 19 10 10 22 11 11 23 14 14 19 15 15 18 13 13 25 13 13 26 16 16 23 17 17 22 25 25 26 20 20 24 21 21 24 24 24 24 41 41 42 2 2 2 2 2 2 6 6 6 7 7 7 8 8 8 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 27 27 27 4 6 13 6 13 13 7 8 8 9 14 14 6 12 28 12 28 28 10 15 15 11 16 16 12 17 17 8 11 11 20 21 21 18 29 29 19 30 30 22 31 31 23 32 32 19 33 33 18 36 36 25 34 34 26 35 35 23 37 37 22 38 38 26 27 27 24 39 39 24 40 40 41 42 43 42 43 43 120.4789 102.6937 111.1735 108.3263 109.7032 102.7083 119.727 120.7851 117.8301 121.136 118.0353 120.8285 100.9797 110.1866 107.3383 117.8931 111.9857 107.879 121.4168 118.5489 120.0301 121.4869 119.4706 119.0411 122.1097 120.2712 117.6135 121.05 123.7225 114.98 119.907 120.2882 119.8041 119.53 119.9376 120.5181 120.6816 119.533 119.7838 120.421 119.6567 119.9091 120.1658 119.6679 120.1664 120.2186 119.7733 120.0042 120.186 119.8479 119.9656 120.2747 119.9272 119.7981 120.1598 120.3007 119.5393 120.2907 119.8304 119.8788 119.7826 120.0763 120.1409 119.5085 120.6477 119.8432 120.0779 119.8258 120.0961 120.175 119.8389 119.9861 111.7679 113.1521 110.9903 106.9268 106.779 106.8654 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 13 13 3 3 4 4 6 6 2 2 8 8 2 2 2 7 7 7 6 6 14 14 6 6 9 9 1 1 6 6 28 28 7 7 15 15 7 7 10 10 9 9 16 16 9 9 11 11 10 10 17 17 10 10 12 12 2 2 21 21 2 2 20 20 7 7 29 29 9 9 30 30 10 10 31 31 11 11 32 32 14 14 33 33 13 13 34 34 13 13 35 35 16 16 37 37 26 26 27 27 25 25 27 27 25 25 25 26 26 26 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 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 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 24 24 24 24 24 24 6 6 6 6 6 6 13 13 13 13 13 13 7 7 7 7 8 8 8 8 8 8 9 9 9 9 14 14 14 14 12 12 12 12 12 12 10 10 10 10 15 15 15 15 11 11 11 11 16 16 16 16 12 12 12 12 17 17 17 17 20 20 20 20 21 21 21 21 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 19 19 19 19 25 25 25 25 26 26 26 26 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 27 27 7 8 7 8 7 8 20 21 20 21 20 21 9 14 9 14 1 12 28 1 12 28 10 15 10 15 18 29 18 29 5 11 5 11 5 11 11 16 11 16 19 30 19 30 12 17 12 17 22 31 22 31 5 8 5 8 23 32 23 32 25 34 25 34 26 35 26 35 19 33 19 33 18 36 18 36 23 37 23 37 22 38 22 38 15 36 15 36 24 39 24 39 24 40 24 40 17 38 17 38 20 39 20 39 21 40 21 40 41 42 43 41 42 43 164.832 -0.1773 36.3466 -128.6627 -79.6792 115.3116 -136.0692 43.6255 -0.3044 179.3902 114.7278 -65.5775 -99.5692 80.5623 65.8776 -113.9909 -117.2161 122.7565 -3.2807 77.4983 -42.5291 -168.5663 1.6333 -179.1133 -178.5019 0.7515 179.7414 1.107 -0.1275 -178.7619 34.4154 -151.0938 149.5161 -35.993 -82.4715 92.0193 -47.7731 132.6546 132.9843 -46.588 -0.748 178.7929 178.5162 -1.943 1.4066 -177.7132 -179.0193 1.8608 178.8537 -2.4751 -0.7291 177.9421 -125.0496 60.6256 54.0926 -120.2322 -1.7054 178.2439 179.1359 -0.9148 179.6716 -0.2836 -0.0246 -179.9798 -179.7137 0.4286 -0.0187 -179.8765 -0.5143 -179.7996 178.1121 -1.1732 0.1232 179.8707 -179.4166 0.331 -0.5703 179.337 -179.2381 0.6691 0.3921 -179.4498 -179.5569 0.6011 0.5201 -179.2271 179.8037 0.0565 0.009 -179.8316 179.9643 0.1237 0.0773 179.9921 179.9362 -0.1491 0.7432 -179.415 -179.164 0.6779 0.0491 179.8893 -179.6525 0.1876 -0.0923 179.9931 179.6117 -0.3029 -129.3586 -8.5802 111.5538 50.9408 171.7192 -68.1468 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 248 258 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 43 43 43 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= 19503 NPrTT= 98945 LenC2= 16905 LenP2D= 52519. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 311 RedAO= T EigKep= 4.73D-04 NBF= 311 NBsUse= 311 1.00D-06 EigRej= -1.00D+00 NBFU= 311 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00445 0.00632 0.00875 0.00919 0.01169 0.01375 0.01523 0.01558 0.01628 0.01774 0.01822 0.01846 0.01876 0.02010 0.02054 0.02070 0.02073 0.02075 0.02079 0.02086 0.02093 0.02095 0.02104 0.02109 0.02116 0.02118 0.02121 0.02125 0.02130 0.02131 0.02133 0.02141 0.02432 0.03784 0.05245 0.06561 0.07172 0.07320 0.09404 0.09976 0.10850 0.11836 0.13744 0.15876 0.15927 0.15986 0.15994 0.15995 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16007 0.16009 0.16516 0.17981 0.19236 0.20613 0.21985 0.21998 0.22003 0.22234 0.22554 0.22651 0.22692 0.23172 0.23756 0.24268 0.24612 0.24664 0.24851 0.24985 0.25018 0.25267 0.25862 0.27515 0.29319 0.32031 0.32043 0.33392 0.33490 0.33618 0.33638 0.33845 0.33944 0.34092 0.34600 0.34704 0.34719 0.34775 0.34787 0.34858 0.34910 0.34915 0.34936 0.34965 0.37108 0.39920 0.40012 0.41233 0.41366 0.41487 0.41845 0.43276 0.44159 0.44388 0.44924 0.45018 0.45230 0.45644 0.45747 0.45776 0.46000 0.46237 0.46341 0.48365 0.55325 0.97877 0.99861 RFO step: Lambda=-3.45783121D-07. 1 2 3 0.00218551 0.00000244 0.00000000 0.00000169 0.00000125 0.00000125 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 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 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 4.07765 3.08022 3.06475 3.70023 3.55092 2.36725 2.67930 2.61708 2.70008 2.67835 2.93233 2.10047 2.81481 2.68450 2.70689 2.68784 2.84790 2.68714 2.65190 2.65556 2.66174 2.06784 2.66504 2.06963 2.66155 2.06928 2.65841 2.06868 2.67363 2.06903 2.06959 2.67041 2.06852 2.66500 2.06832 2.67287 2.06969 2.06872 2.68298 2.68834 2.86651 2.07040 2.07084 2.08837 2.08392 2.09090 2.13929 1.77908 1.90474 1.86999 1.88627 1.86559 2.06596 1.99848 2.21693 2.08339 2.08774 2.11203 1.97033 1.89084 1.72071 2.04236 1.92522 1.88565 2.13217 2.05241 2.09856 2.15538 2.06833 2.05704 2.18780 2.09212 2.00224 2.11524 2.12015 2.03538 2.05129 2.06761 2.16390 2.09881 2.07388 2.11025 2.11962 2.07799 2.08527 2.12579 2.07290 2.08406 2.11518 2.06242 2.10558 2.08534 2.09555 2.10203 2.09786 2.08901 2.09615 2.04858 2.10359 2.13096 2.04714 2.11671 2.11932 2.09385 2.09021 2.09912 2.08154 2.09754 2.10410 2.07320 2.11103 2.09889 2.11583 2.07993 2.08742 2.11770 2.07807 2.08741 1.94280 1.95069 1.93452 1.88578 1.86752 1.87913 2.95547 -0.12598 0.68885 -2.39260 -1.32976 1.87198 -2.47795 0.63501 -0.11388 2.99907 1.89381 -1.27642 -1.92497 1.20843 1.14806 -2.00172 -1.75836 2.31221 0.14781 1.44952 -0.76309 -2.92750 -0.01313 3.14003 3.13677 0.00674 -3.12001 0.04524 0.01326 -3.10467 0.52027 -2.78765 2.77134 -0.53658 -1.32748 1.64779 -0.71263 2.50562 2.41710 -0.64784 -0.02288 3.09209 3.13005 -0.03817 0.05831 -3.03181 3.12372 0.03360 3.06872 -0.10466 -0.00058 3.10923 -2.42237 0.88605 0.67008 -2.30468 -0.04324 3.10014 -3.13862 0.00475 3.11058 -0.01959 -0.00065 -3.13083 -3.11350 0.03366 -0.00254 -3.13856 -0.01741 -3.13443 3.10002 -0.01700 0.01911 3.14106 -3.09575 0.02619 -0.02396 3.11643 -3.13357 0.00682 0.01851 -3.11894 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-0.00019 -0.00007 0.00015 -0.00002 -0.00003 -0.00019 -0.00011 0.00003 -0.00019 -0.00004 -0.00022 -0.00036 0.00007 -0.00006 0.00005 0.00030 -0.00027 -0.00002 -0.00006 0.00011 -0.00018 -0.00001 -0.00004 0.00010 0.00001 0.00014 0.00013 -0.00012 0.00008 -0.00017 -0.00074 -0.00077 -0.00077 -0.00069 -0.00072 -0.00072 -0.00154 -0.00036 -0.00039 -0.00033 0.00104 0.00019 0.00020 0.00016 0.00003 -0.00010 0.00000 -0.00002 -0.00007 -0.00004 0.00008 -0.00008 -0.00023 -0.00019 -0.00018 -0.00009 0.00008 -0.00004 0.00000 0.00001 0.00005 0.00000 0.00006 -0.00001 -0.00005 0.00000 0.00000 0.00014 -0.00002 0.00005 -0.00006 -0.00007 -0.00001 0.00000 -0.00005 -0.00001 0.00002 -0.00001 0.00000 -0.00003 -0.00001 0.00000 0.00021 -0.00002 0.00028 0.00017 -0.00001 -0.00080 0.00077 0.00030 -0.00101 -0.00022 0.00020 0.00002 -0.00001 0.00022 0.00071 -0.00026 -0.00015 -0.00037 -0.00007 0.00006 0.00001 -0.00007 0.00006 0.00001 -0.00049 0.00004 0.00042 -0.00004 -0.00004 0.00009 -0.00003 -0.00025 0.00029 -0.00007 0.00007 0.00000 -0.00008 0.00008 -0.00001 -0.00005 0.00008 -0.00003 -0.00003 0.00008 -0.00005 0.00004 -0.00001 -0.00003 0.00002 -0.00002 0.00000 -0.00013 0.00019 -0.00006 -0.00017 0.00009 0.00009 0.00002 -0.00001 -0.00001 0.00001 -0.00004 0.00003 0.00009 -0.00005 -0.00004 -0.00006 -0.00002 0.00008 -0.00001 0.00004 -0.00003 -0.00004 -0.00005 0.00000 0.00003 0.00006 0.00001 0.00151 0.00060 0.00119 0.00028 0.00151 0.00060 -0.00286 -0.00254 -0.00237 -0.00205 -0.00258 -0.00226 0.00031 0.00058 0.00140 0.00167 -0.00051 -0.00058 0.00026 -0.00159 -0.00166 -0.00081 -0.00017 0.00007 -0.00044 -0.00020 -0.00020 -0.00013 0.00007 0.00014 0.00035 0.00036 0.00032 0.00033 -0.00040 -0.00039 -0.00021 -0.00001 -0.00045 -0.00026 0.00013 0.00010 0.00037 0.00033 -0.00065 -0.00007 -0.00085 -0.00027 0.00009 0.00014 0.00028 0.00033 0.00103 0.00102 0.00047 0.00046 0.00001 0.00005 0.00055 0.00059 0.00087 0.00074 0.00054 0.00042 -0.00081 -0.00087 -0.00047 -0.00053 0.00013 0.00020 0.00006 0.00013 0.00006 -0.00005 0.00010 -0.00001 -0.00002 0.00009 -0.00007 0.00005 0.00025 0.00016 0.00021 0.00012 -0.00020 -0.00009 -0.00027 -0.00016 -0.00019 -0.00024 -0.00006 -0.00011 0.00005 0.00020 0.00011 0.00026 -0.00024 -0.00015 -0.00036 -0.00027 -0.00019 -0.00014 -0.00010 -0.00005 0.00026 0.00011 0.00017 0.00002 -0.00113 -0.00115 -0.00118 -0.00103 -0.00106 -0.00108 4.07611 3.07986 3.06437 3.69989 3.55196 2.36744 2.67950 2.61724 2.70011 2.67825 2.93233 2.10045 2.81474 2.68446 2.70698 2.68775 2.84766 2.68694 2.65172 2.65547 2.66182 2.06779 2.66504 2.06964 2.66160 2.06929 2.65846 2.06867 2.67358 2.06902 2.06959 2.67054 2.06850 2.66505 2.06826 2.67280 2.06968 2.06872 2.68293 2.68833 2.86653 2.07039 2.07084 2.08834 2.08391 2.09090 2.13949 1.77906 1.90501 1.87016 1.88626 1.86479 2.06673 1.99878 2.21592 2.08317 2.08794 2.11205 1.97032 1.89106 1.72143 2.04210 1.92507 1.88528 2.13210 2.05246 2.09856 2.15530 2.06839 2.05705 2.18731 2.09216 2.00266 2.11520 2.12010 2.03546 2.05126 2.06736 2.16419 2.09874 2.07395 2.11025 2.11955 2.07808 2.08526 2.12575 2.07298 2.08403 2.11515 2.06250 2.10553 2.08539 2.09553 2.10200 2.09788 2.08898 2.09615 2.04845 2.10378 2.13090 2.04697 2.11680 2.11941 2.09387 2.09021 2.09911 2.08155 2.09750 2.10413 2.07329 2.11098 2.09884 2.11577 2.07991 2.08750 2.11769 2.07811 2.08738 1.94276 1.95064 1.93452 1.88581 1.86758 1.87914 2.95698 -0.12538 0.69004 -2.39232 -1.32824 1.87258 -2.48081 0.63247 -0.11625 2.99702 1.89123 -1.27868 -1.92467 1.20901 1.14947 -2.00004 -1.75886 2.31163 0.14807 1.44794 -0.76475 -2.92831 -0.01330 3.14010 3.13632 0.00654 -3.12021 0.04512 0.01333 -3.10453 0.52061 -2.78730 2.77166 -0.53625 -1.32788 1.64740 -0.71284 2.50561 2.41664 -0.64810 -0.02275 3.09219 3.13042 -0.03783 0.05766 -3.03188 3.12287 0.03333 3.06881 -0.10452 -0.00029 3.10956 -2.42134 0.88707 0.67055 -2.30422 -0.04323 3.10018 -3.13807 0.00534 3.11145 -0.01885 -0.00011 -3.13041 -3.11431 0.03279 -0.00301 -3.13909 -0.01728 -3.13423 3.10008 -0.01687 0.01917 3.14101 -3.09565 0.02618 -0.02399 3.11652 -3.13364 0.00686 0.01877 -3.11878 -3.12469 0.02095 0.00132 -3.12044 3.11817 -0.00358 0.00117 -3.13772 3.13128 -0.00760 0.00516 -3.13704 3.14124 -0.00096 0.01469 -3.13096 -3.12581 0.01172 0.00094 3.13981 -3.12844 0.01044 -0.00422 3.13798 3.12524 -0.01575 -2.26741 -0.15696 1.93931 0.88658 2.99703 -1.18989 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000233 0.000024 0.009604 0.002186 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.093544e-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 1 2 2 2 2 5 6 6 7 7 8 8 9 9 10 10 11 11 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 24 24 24 25 26 27 27 27 8 3 4 6 13 12 7 8 9 14 12 28 10 15 11 16 12 17 20 21 18 29 19 30 22 31 23 32 19 33 36 25 34 26 35 23 37 38 25 26 27 39 40 41 42 43 2.1578 1.63 1.6218 1.9581 1.8791 1.2527 1.4178 1.3849 1.4288 1.4173 1.5517 1.1115 1.4895 1.4206 1.4324 1.4223 1.507 1.422 1.4033 1.4053 1.4085 1.0943 1.4103 1.0952 1.4084 1.095 1.4068 1.0947 1.4148 1.0949 1.0952 1.4131 1.0946 1.4103 1.0945 1.4144 1.0952 1.0947 1.4198 1.4226 1.5169 1.0956 1.0958 1.1051 1.1028 1.1065 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 6 2 2 7 6 6 9 1 1 1 6 6 12 7 7 10 9 9 11 10 10 12 5 5 8 2 2 20 7 7 18 9 9 19 10 10 22 11 11 23 14 14 19 15 15 18 13 13 25 13 13 26 16 16 23 17 17 22 25 25 26 20 20 24 21 21 24 24 24 24 41 41 42 2 2 2 2 2 2 6 6 6 7 7 7 8 8 8 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 27 27 27 4 6 13 6 13 13 7 8 8 9 14 14 6 12 28 12 28 28 10 15 15 11 16 16 12 17 17 8 11 11 20 21 21 18 29 29 19 30 30 22 31 31 23 32 32 19 33 33 18 36 36 25 34 34 26 35 35 23 37 37 22 38 38 26 27 27 24 39 39 24 40 40 41 42 43 42 43 43 122.572 101.9335 109.1335 107.1426 108.0753 106.8905 118.371 114.5044 127.0206 119.3693 119.6186 121.0104 112.8913 108.337 98.5897 117.0187 110.3068 108.0399 122.1641 117.5942 120.2384 123.4939 118.5067 117.8599 125.3516 119.8696 114.7197 121.1944 121.4754 116.6185 117.5302 118.4654 123.9822 120.2529 118.8244 120.9086 121.4455 119.0601 119.477 121.7989 118.7686 119.4078 121.1907 118.1682 120.641 119.4813 120.0659 120.4376 120.1985 119.6912 120.1007 117.3752 120.5266 122.0948 117.2925 121.2787 121.428 119.9687 119.7604 120.2708 119.2633 120.1801 120.5562 118.7858 120.9532 120.2573 121.2281 119.1712 119.6005 121.3355 119.0644 119.6001 111.314 111.7664 110.84 108.0471 107.0012 107.6662 -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 = -0.0001|-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 = 0.0001|-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 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 3 3 4 4 13 13 3 3 4 4 6 6 2 2 8 8 2 2 2 7 7 7 6 6 14 14 6 6 9 9 1 1 6 6 28 28 7 7 15 15 7 7 10 10 9 9 16 16 9 9 11 11 10 10 17 17 10 10 12 12 2 2 21 21 2 2 20 20 7 7 29 29 9 9 30 30 10 10 31 31 11 11 32 32 14 14 33 33 13 13 34 34 13 13 35 35 16 16 37 37 26 26 27 27 25 25 27 27 25 25 25 26 26 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 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 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 24 24 24 24 24 6 6 6 6 6 6 13 13 13 13 13 13 7 7 7 7 8 8 8 8 8 8 9 9 9 9 14 14 14 14 12 12 12 12 12 12 10 10 10 10 15 15 15 15 11 11 11 11 16 16 16 16 12 12 12 12 17 17 17 17 20 20 20 20 21 21 21 21 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 19 19 19 19 25 25 25 25 26 26 26 26 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 27 7 8 7 8 7 8 20 21 20 21 20 21 9 14 9 14 1 12 28 1 12 28 10 15 10 15 18 29 18 29 5 11 5 11 5 11 11 16 11 16 19 30 19 30 12 17 12 17 22 31 22 31 5 8 5 8 23 32 23 32 25 34 25 34 26 35 26 35 19 33 19 33 18 36 18 36 23 37 23 37 22 38 22 38 15 36 15 36 24 39 24 39 24 40 24 40 17 38 17 38 20 39 20 39 21 40 21 40 41 42 43 41 42 169.3362 -7.2179 39.468 -137.0861 -76.1894 107.2564 -141.976 36.3832 -6.525 171.8342 108.5075 -73.1333 -110.2929 69.2379 65.7793 -114.6899 -100.7464 132.48 8.4688 83.0515 -43.7221 -167.7333 -0.7524 179.9105 179.7235 0.3863 -178.7634 2.5923 0.7596 -177.8848 29.8092 -159.7206 158.7863 -30.7436 -76.059 94.4111 -40.8306 143.5612 138.4894 -37.1187 -1.311 177.1638 179.3385 -2.1867 3.3411 -173.7098 178.9758 1.9249 175.8248 -5.9964 -0.033 178.1459 -138.7918 50.7668 38.393 -132.0484 -2.4774 177.6247 -179.8296 0.2724 178.2232 -1.1226 -0.0372 -179.3831 -178.3906 1.9285 -0.1453 -179.8262 -0.9978 -179.5897 177.618 -0.974 1.095 179.9693 -177.3735 1.5008 -1.3729 178.5581 -179.5404 0.3905 1.0608 -178.7024 -179.0437 1.1931 0.0868 -178.7828 178.6735 -0.1962 0.0781 -179.7639 179.413 -0.4291 0.2927 -179.7505 179.9731 -0.07 0.8555 -179.3822 -179.0751 0.6872 0.0646 179.9059 -179.2407 0.6007 -0.2571 179.7863 179.0531 -0.9035 -129.8484 -8.9269 111.1816 50.8566 171.778 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 426.1985999999997 AuxInfo=1/0/N:27,22,23,19,18,16,15,17,14,25,26,20,21,24,13,10,9,11,7,12,8,1,6,5,3,4,2/E:(10,11)(12,13)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1,26.1/rA:43BrSO1O1O1NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s2;s2;;s2;s6;s1s6;s7;s9;s10;s5s8s11;s2;s7;s9;s10;s11;s14;s15s18;s13;s13;s16;s17s22;;s20s24;s21s24;s24;s8;s14;s15;s16;s17;s18;s20;s21;s19;s22;s23;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.999731 0.000000 4.145921 1.449013 0.000000 5.172939 1.441908 2.509632 0.000000 3.073686 5.058395 4.948775 5.770003 0.000000 2.650628 1.750654 2.505846 2.594475 3.601087 0.000000 3.237137 2.766957 3.840268 3.034335 3.960605 1.443799 0.000000 1.973008 2.773014 2.808762 3.758723 2.398955 1.433717 2.464317 0.000000 4.203845 3.692961 4.652741 3.544459 3.902321 2.487497 1.412254 3.146546 0.000000 4.710999 3.924785 4.525474 3.682742 3.498807 2.929221 2.520369 3.179176 1.477380 0.000000 4.219061 4.054551 4.219544 4.197351 2.380464 2.960122 3.104573 2.561485 2.515943 1.406144 0.000000 2.895817 3.958545 3.976546 4.580352 1.203332 2.552896 2.989783 1.545487 2.970894 2.536266 1.491782 0.000000 4.230459 1.714451 2.614111 2.585605 6.157693 2.706415 3.421201 3.776830 4.657635 5.292083 5.525652 5.179169 0.000000 3.537078 3.473211 4.689873 3.774781 4.984518 2.442054 1.404559 3.480500 2.449554 3.808804 4.464805 4.178529 3.434685 0.000000 5.167438 4.900677 5.986266 4.583527 4.889202 3.755755 2.421162 4.440496 1.404277 2.496234 3.660422 4.151257 5.626629 2.803344 0.000000 6.101933 4.718142 5.317069 4.072905 4.706741 4.109726 3.659660 4.481025 2.490988 1.406391 2.423874 3.810532 6.147366 4.838445 3.029854 0.000000 5.332942 4.955343 4.820475 4.992594 2.997783 4.164172 4.465463 3.616046 3.799137 2.436582 1.403546 2.477159 6.561232 5.845845 4.831020 2.796713 0.000000 4.652149 4.731988 6.008108 4.753124 5.786196 3.724482 2.419204 4.681279 2.816135 4.293236 5.183677 5.079956 4.669015 1.395547 2.422905 5.117737 6.547397 0.000000 5.357287 5.326945 6.559058 5.098675 5.742988 4.235276 2.791960 5.069502 2.433558 3.782258 4.858393 5.067228 5.633115 2.422750 1.396182 4.370744 6.120277 1.398931 0.000000 5.413003 2.701261 3.779616 2.902599 7.312803 3.735655 4.035792 4.990369 5.154518 5.933757 6.436511 6.282531 1.400884 3.753395 5.875098 6.595722 7.492610 4.699391 5.684224 0.000000 3.800518 2.706833 3.097387 3.878849 6.234056 3.247730 4.100065 3.922726 5.458399 6.123661 6.128707 5.450113 1.401432 3.957789 6.437944 7.152673 7.175375 5.235877 6.347563 2.424477 0.000000 6.908278 5.490755 5.784038 4.867059 5.044579 5.030968 4.856290 5.143985 3.776377 2.431507 2.795680 4.286470 7.072378 6.125141 4.372104 1.395342 2.417855 6.488416 5.738601 7.609472 8.047938 0.000000 6.586466 5.602189 5.570325 5.286214 4.344708 5.059635 5.187527 4.796861 4.290611 2.813615 2.425645 3.769315 7.263469 6.554494 5.120433 2.424336 1.395009 7.105662 6.491681 8.021444 8.065148 1.399954 0.000000 5.815146 4.519283 5.220110 5.183356 8.420936 5.198821 5.574689 6.146899 6.901095 7.833456 8.145279 7.606392 2.804852 4.911423 7.545195 8.712450 9.276363 5.797118 7.071158 2.425916 2.427440 9.758329 10.022018 0.000000 6.102068 3.998388 4.943599 4.294887 8.360423 4.873718 5.090763 6.050404 6.281142 7.196121 7.696273 7.409984 2.423593 4.495863 6.860542 7.901619 8.804330 5.286431 6.432728 1.393778 2.800141 8.964382 9.382917 1.406322 0.000000 4.725561 4.001221 4.441869 5.007452 7.431958 4.508557 5.140755 5.201697 6.532332 7.352947 7.439272 6.716036 2.422494 4.666845 7.348315 8.372426 8.534600 5.768357 7.025911 2.797892 1.393571 9.339635 9.419732 1.406919 2.430282 0.000000 6.975128 6.009998 6.668386 6.635261 9.738162 6.626595 6.915362 7.527972 8.238769 9.249187 9.581262 8.985955 4.295576 6.093903 8.767353 10.131267 10.738443 6.810297 8.138218 3.794757 3.789078 11.212325 11.498436 1.490764 2.517444 2.507834 0.000000 2.550513 2.791663 2.238915 3.909018 2.872411 2.133523 3.430394 1.131926 4.105888 3.893505 3.075242 2.178056 3.867654 4.431251 5.459711 5.048601 3.777325 5.704348 6.132665 5.190351 3.900655 5.489218 4.957933 6.279060 6.254391 5.230254 7.667477 0.000000 3.328542 3.420833 4.567777 3.996127 5.408748 2.648217 2.166195 3.646948 3.435177 4.684632 5.161105 4.653708 2.895048 1.090958 3.894054 5.763058 6.521941 2.164257 3.414272 3.243504 3.145557 6.994981 7.325855 3.963166 3.763493 3.677567 5.103548 4.451953 0.000000 6.036715 5.745088 6.750657 5.291739 5.268952 4.643350 3.412166 5.190828 2.161585 2.701864 3.890699 4.625817 6.611790 3.894200 1.090941 2.821261 4.839835 3.409679 2.157003 6.841792 7.468879 4.036253 4.902320 8.602828 7.864663 8.416115 9.830091 6.168925 4.984817 0.000000 6.702189 5.050101 5.860717 4.179185 5.619384 4.573591 3.883413 5.199210 2.694485 2.164226 3.412545 4.695461 6.314033 4.844295 2.821226 1.090228 3.886818 4.896722 4.032306 6.533751 7.427516 2.156996 3.411060 8.721400 7.788480 8.553037 10.089807 5.835360 5.814951 2.499673 0.000000 5.405634 5.455125 5.059257 5.700737 2.836221 4.666328 5.169962 3.819272 4.676013 3.422797 2.163139 2.661778 7.029409 6.526517 5.749748 3.888507 1.091861 7.319367 6.985991 8.086544 7.477566 3.409687 2.160792 9.712099 9.366208 8.843804 11.161415 3.762632 7.099619 5.800343 4.978651 0.000000 5.239338 5.483481 6.781177 5.546141 6.693162 4.595739 3.407488 5.553029 3.905771 5.382842 6.251131 6.052891 5.112476 2.155246 3.409541 6.178799 7.624212 1.089643 2.160754 4.964636 5.549232 7.558034 8.195039 5.700035 5.272425 5.826130 6.509712 6.548935 2.490713 4.307523 5.890483 8.372666 0.000000 6.024731 2.853898 4.051156 2.481988 7.552539 3.964781 4.071350 5.321521 4.951324 5.663106 6.342324 6.443232 2.168340 3.916805 5.580323 6.109704 7.337439 4.686935 5.467240 1.097676 3.419641 7.117103 7.682816 3.420214 2.160573 3.895566 4.676271 5.570878 3.689779 6.453706 5.916022 8.038035 5.027634 0.000000 3.129112 2.869414 2.842820 4.245208 5.568382 3.109467 4.187589 3.371951 5.505708 6.018181 5.778160 4.912591 2.171817 4.261735 6.598903 7.146421 6.754038 5.611072 6.644780 3.420931 1.096458 7.937345 7.770431 3.418539 3.896590 2.156600 4.663295 3.185897 3.534755 7.596993 7.572555 6.912330 6.019648 4.328690 0.000000 6.324184 6.380555 7.635235 6.067603 6.626017 5.324341 3.881094 6.128877 3.417713 4.651241 5.767420 6.033376 6.618249 3.408483 2.156212 5.056850 6.964337 2.159941 1.089158 6.544930 7.327561 6.388945 7.232497 7.851601 7.189682 7.909243 8.813606 7.204175 4.313032 2.480162 4.579518 7.849488 2.487835 6.274691 7.665733 0.000000 7.975066 6.293624 6.607520 5.492592 6.117755 5.994697 5.764024 6.197882 4.646137 3.417780 3.885922 5.376562 7.855426 6.969526 5.060229 2.156248 3.405510 7.229594 6.389702 8.270496 8.914465 1.090338 2.160910 10.513623 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2.173892 8.301591 7.615244 9.642113 9.541858 2.184804 1.094722 11.615808 11.014524 10.924472 13.118710 5.920652 8.521649 5.882965 4.340556 2.515107 9.394922 9.304594 9.131652 8.298131 2.523080 0.000000 7.387564 4.986626 6.127944 5.025798 9.537588 6.046695 6.039918 7.145442 7.196407 8.268499 8.842364 8.530197 3.401916 5.214396 7.561037 9.070273 10.082195 5.724311 6.914584 2.169457 3.935573 10.256496 10.729868 2.180092 1.095609 3.440748 2.763198 7.290405 4.486573 8.566125 8.885464 10.646293 5.469181 2.528914 5.029973 7.527869 10.933390 11.718317 0.000000 5.085980 4.998128 5.201885 6.221691 7.986011 5.632108 6.301685 5.925678 7.726403 8.535282 8.425044 7.436653 3.400265 5.813211 8.552844 9.764827 9.576524 6.895881 8.202622 3.933540 2.165920 10.748952 10.670673 2.182833 3.440506 1.095843 2.751599 5.806450 4.767338 9.631519 10.052834 9.712450 6.873148 5.027772 2.513430 9.076179 11.694961 11.567882 4.348184 0.000000 7.116078 6.682586 7.352311 7.491269 10.024340 7.280730 7.501211 7.902606 8.881943 9.983239 10.191032 9.367499 4.827220 6.563339 9.350176 11.116232 11.476946 7.213723 8.619339 4.549575 4.171408 12.281953 12.454988 2.177355 3.341424 2.813905 1.105119 8.019673 5.499808 10.439665 11.167026 11.783961 6.791126 5.486795 4.920989 9.259065 13.151074 13.439138 3.616427 2.700404 0.000000 8.061452 6.682467 7.544473 7.123669 10.714776 7.561921 7.662416 8.422618 8.958234 10.084982 10.485175 9.888531 4.835183 6.697767 9.330414 11.056797 11.765228 7.212308 8.555635 4.078383 4.647485 12.251569 12.587126 2.181203 2.668763 3.468935 1.102763 8.533866 5.746220 10.388404 10.964474 12.196619 6.753863 4.788147 5.618324 9.126875 13.019254 13.580021 2.418951 3.817324 1.786748 0.000000 7.814685 6.647898 7.135103 7.352320 10.583614 7.683415 8.095608 8.323680 9.470256 10.430756 10.605759 9.857734 4.809193 7.348508 10.073212 11.484072 11.798179 8.130988 9.483183 4.459368 4.235432 12.565211 12.718951 2.172419 3.230373 2.921460 1.106458 8.230750 6.325952 11.152823 11.544885 12.087617 7.841110 5.358800 5.024582 10.191856 13.390350 13.649233 3.441899 2.910652 1.777806 1.783509 0.000000 0.2336782 0.1129011 0.0991205 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= 298 298 298 298 298 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 19503 NPrTT= 98945 LenC2= 16604 LenP2D= 51088. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 311 RedAO= T EigKep= 5.07D-04 NBF= 311 NBsUse= 311 1.00D-06 EigRej= -1.00D+00 NBFU= 311 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= 296 296 296 296 296 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1499.25549645732 -1499.05735860099 0.198137856332 -1499.66444361336 -0.607085012376 -1499.81959227701 -0.155148663647 -1499.93678570061 -0.117193423602 -1499.94979301459 -0.013007313974 -1499.95102512698 -0.001232112390 -1499.95140281716 -0.000377690182 -1499.95142695515 -0.000024137993 -1499.95143175079 -0.000004795640 -1499.95143258149 -0.000000830696 -1499.95143265380 -0.000000072311 -1499.95143266504 -0.000000011242 -1499.95143266642 -0.000000001373 -1499.95143266690 -0.000000000486 -1499.95143266678 0.000000000124 -1499.95143266685 -0.000000000071 -1499.95143267 17 1.487001813265e+03 -8.762332076901e+03 3.147607805780e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 312531 IEndB= 312531 NGot= 402653184 MDV= 402454326 LenX= 402454326 LenY= 402357164 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. -1.36664864e+00 -1.64317792e+00 8.98246804e-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 35 16 8 8 8 7 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 -0.011638689 0.004533109 -0.043728680 -0.028123763 -0.062155767 -0.092529938 0.005785416 0.181773972 -0.028155557 0.063822516 -0.075490554 0.161482364 0.032692279 0.017013737 -0.066301400 0.045304134 -0.014778807 -0.008005678 -0.012319019 0.008502669 -0.000548937 -0.014077615 0.005902294 0.014726432 0.003283561 0.005380869 0.001754153 -0.007518860 -0.006242605 0.003710022 -0.001733056 0.005748204 -0.001580900 -0.028562543 -0.014444557 0.057843668 -0.061738311 -0.024537996 -0.008465374 -0.004790544 0.002308026 -0.001292807 0.006341141 -0.002984138 0.002726348 0.000721368 -0.006346052 0.001614433 0.003063450 0.007595710 -0.006375034 -0.008246494 -0.009354460 -0.002289058 0.002850915 -0.009755359 0.000679886 0.013548077 -0.003911616 0.015215089 0.007595007 0.013332566 -0.010130193 0.006630783 -0.001630231 0.009306102 0.007283910 0.007037795 0.002921335 -0.004964401 -0.004682711 0.001227210 -0.003034512 -0.000271762 -0.001096781 0.000584030 0.001255079 -0.000982876 -0.013402835 -0.004890674 -0.002350962 0.001328602 -0.015345993 0.000958238 -0.001012002 0.001822690 -0.000288677 0.003002479 0.000100094 0.000442274 -0.001061541 -0.002716440 0.001175693 -0.000347590 0.001518436 -0.001887705 -0.002467537 -0.002857445 -0.001268121 0.000932283 0.001376029 -0.001539344 0.000397044 -0.000306235 0.000871172 0.001252492 -0.004038682 -0.000121802 0.001671887 -0.000371996 0.003020367 0.002598162 0.003005352 0.001164706 -0.001847967 -0.002744948 0.002403488 -0.001890960 0.001180972 -0.003426592 -0.000217976 -0.000221168 -0.003549831 0.000751645 -0.001894371 0.002965092 -0.002444969 0.002586964 -0.000291826 0.181773972 0.028530511 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1500.04469269586 -1500.04478306067 -0.000090364809 -1500.04474453674 0.000038523927 -1500.04478461948 -0.000040082738 -1500.04478657141 -0.000001951929 -1500.04478667610 -0.000000104695 -1500.04478669958 -0.000000023476 -1500.04478670260 -0.000000003020 -1500.04478670281 -0.000000000211 -1500.04478670276 0.000000000055 -1500.04478670277 -0.000000000015 -1500.04478670 11 1.484676077997e+03 -8.562224032106e+03 3.049148365521e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 312531 IEndB= 312531 NGot= 402653184 MDV= 402454326 LenX= 402454326 LenY= 402357164 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.312879 -18.789337 -18.787667 -18.777465 -14.059795 -10.013429 -9.998082 -9.975884 -9.971541 -9.952888 -9.948231 -9.947197 -9.946602 -9.944209 -9.941035 -9.939525 -9.938159 -9.929619 -9.929001 -9.928499 -9.928313 -9.928088 -9.926560 -9.925401 -9.924890 -9.916202 -7.904147 -5.924288 -5.921951 -5.921336 -0.993554 -0.976180 -0.903555 -0.889789 -0.821469 -0.808854 -0.792823 -0.747053 -0.729306 -0.724000 -0.714031 -0.709158 -0.690473 -0.679384 -0.677209 -0.639735 -0.617865 -0.602514 -0.587502 -0.587087 -0.557294 -0.549861 -0.541597 -0.529546 -0.511006 -0.482957 -0.480099 -0.471004 -0.454528 -0.447973 -0.438860 -0.435327 -0.428685 -0.422878 -0.417239 -0.412255 -0.412041 -0.400775 -0.399106 -0.397767 -0.394937 -0.391956 -0.370042 -0.366324 -0.357964 -0.356225 -0.350056 -0.348297 -0.344499 -0.338433 -0.334077 -0.330895 -0.321854 -0.315824 -0.291454 -0.272461 -0.269195 -0.267892 -0.262877 -0.260173 -0.255321 -0.250352 -0.248261 -0.232457 -0.231035 -0.224641 -0.222386 -0.208243 -0.130704 -0.108762 -0.092498 -0.080819 -0.072913 -0.062686 -0.050256 -0.042213 -0.030179 -0.027940 -0.006928 0.000681 0.049570 0.055702 0.062150 0.063972 0.069367 0.079448 0.086578 0.089830 0.096607 0.098991 0.115243 0.117005 0.120084 0.123990 0.127823 0.130153 0.132001 0.138661 0.141846 0.145140 0.151080 0.159101 0.162329 0.173715 0.175907 0.178129 0.184309 0.190819 0.191305 0.201180 0.207476 0.223742 0.225120 0.227806 0.229381 0.239485 0.242273 0.246385 0.252759 0.260197 0.261230 0.269751 0.278431 0.284234 0.290341 0.294116 0.299933 0.301381 0.307347 0.312000 0.322809 0.326117 0.327408 0.333025 0.341791 0.342352 0.345753 0.347132 0.352011 0.355270 0.359130 0.362245 0.363152 0.366574 0.369770 0.375744 0.379898 0.381466 0.387718 0.393572 0.397279 0.400382 0.402042 0.408655 0.412262 0.419227 0.424243 0.425311 0.436377 0.440867 0.450849 0.453575 0.460698 0.464633 0.476878 0.478498 0.485657 0.491074 0.499667 0.501785 0.503049 0.517632 0.536849 0.545683 0.552950 0.561658 0.572824 0.577834 0.589517 0.594223 0.594600 0.599747 0.604135 0.609880 0.617797 0.623716 0.626131 0.635945 0.640385 0.649019 0.657623 0.682846 0.690068 0.696566 0.712616 0.727106 0.730481 0.749074 0.753811 0.772017 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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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 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 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.21555 0.76280 1.23747 1.33824 1.06173 0.50099 0.57313 0.32163 0.03685 0.04025 0.02504 0.74107 1.22731 0.97870 1.00416 1.14408 0.59983 1.79740 1.79632 1.79628 0.20974 0.20853 0.20921 0.69812 0.69786 0.68921 0.52082 0.32965 0.40031 1.13288 0.85886 0.98287 1.01604 1.23766 0.82585 1.19259 0.49644 0.28274 0.47957 1.13288 0.85884 0.98446 1.01450 1.21377 1.14772 0.89411 0.47860 0.45544 0.31896 1.13258 0.85906 0.98253 0.87722 1.29955 0.97309 1.08163 0.38739 0.31287 0.23541 1.15932 0.83089 0.81074 0.82722 1.07827 0.96083 0.98307 0.39769 0.10685 0.27590 1.17434 0.81384 0.75488 0.39073 0.92065 0.82044 0.83933 -0.08780 -0.06765 0.16458 1.17457 0.81393 0.73311 0.80674 0.84063 0.93020 0.74782 0.12702 0.22065 0.14915 1.17436 0.81371 0.75425 0.48531 0.90104 0.92088 0.77926 -0.16928 -0.12543 0.19834 1.17435 0.81376 0.75189 0.48467 0.86218 0.88288 0.85133 0.01702 -0.09135 -0.03305 1.17434 0.81380 0.75027 0.48566 0.87028 0.88521 0.84883 0.05379 -0.04217 -0.00994 1.17463 0.81366 0.79086 0.40776 0.89722 0.70829 0.85130 0.01837 0.15720 0.05976 1.17445 0.81388 0.75069 0.58967 0.77116 0.88703 0.91492 0.01532 0.10504 0.03851 1.17439 0.81394 0.75734 0.54510 0.93217 0.91874 0.76076 0.17551 0.00426 0.22157 1.17438 0.81398 0.75234 0.57126 0.93756 0.90904 0.76796 0.19063 0.03324 0.24087 1.17438 0.81398 0.75291 0.55917 0.85876 0.90083 0.85555 0.11060 0.20496 0.15857 1.17441 0.81397 0.75683 0.55939 0.84373 0.89749 0.86203 0.08390 0.19198 0.16231 1.17441 0.81412 0.75516 0.55096 0.91433 0.92948 0.76310 0.04673 0.07065 0.22545 1.17442 0.81411 0.75575 0.54493 0.90413 0.94339 0.75490 -0.00418 0.14216 0.21828 1.17439 0.81403 0.75607 0.54586 0.90220 0.82498 0.88613 0.04432 0.10183 0.19844 1.17439 0.81400 0.75789 0.54147 0.89493 0.85540 0.86143 0.01932 0.20062 0.08554 1.17443 0.81411 0.75737 0.53988 0.86747 0.87159 0.86122 0.14872 0.03332 0.16599 1.17441 0.81413 0.75567 0.53921 0.87543 0.88478 0.84721 0.16294 0.10081 0.08154 1.17447 0.81403 0.76355 0.39006 0.88390 0.82068 0.85197 -0.06826 -0.00707 -0.07163 1.17440 0.81405 0.75340 0.55710 0.88644 0.85235 0.86945 0.11383 0.22906 0.14729 1.17439 0.81404 0.75333 0.56192 0.89064 0.83771 0.88189 0.09636 0.13415 0.19356 1.17418 0.81433 0.72325 0.73575 0.87548 0.92625 0.93480 0.14856 0.22891 0.23615 0.48983 0.15208 0.51208 0.21978 0.51541 0.23068 0.51550 0.23185 0.51171 0.21846 0.51487 0.24667 0.50561 0.19769 0.50523 0.20159 0.51508 0.24894 0.51508 0.24872 0.51456 0.24467 0.51411 0.23755 0.51311 0.23718 0.50692 0.25512 0.51045 0.26010 0.50542 0.25042 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 Br S O O O N 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 -0.113677 0.951402 -0.505510 -0.499298 -0.141324 -0.430785 0.276655 -0.543815 0.267561 0.286309 0.169921 0.120946 -0.060677 -0.303793 -0.391246 -0.389698 -0.346036 -0.244389 -0.247896 -0.248242 -0.204974 -0.234096 -0.236134 0.448311 -0.397381 -0.337984 -0.797652 0.358088 0.268132 0.253911 0.252643 0.269829 0.238453 0.296702 0.293175 0.235974 0.236203 0.240774 0.248344 0.249716 0.237955 0.229446 0.244156 0.00000 -1.18227722e+00 -2.25076422e+00 1.20261420e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0050 -5.7209 3.0567 7.1486 -122.5477 -169.0394 -195.5585 6.3396 15.8910 0.7483 39.8342 -6.6575 -33.1766 6.3396 15.8910 0.7483 -57.4339 -205.6194 100.8578 50.5187 -53.9871 64.0117 1.8125 -84.7727 25.3755 25.2922 -8352.9834 -2717.2036 -2397.9200 -2.5749 313.2338 -247.5721 240.7811 21.7689 310.8500 -1990.6917 -1965.6497 -931.9163 43.4697 14.0458 -134.4416 0 -1500.0447867 5.274E-9 5.663E-5 29.6157344,-4.9497175,-24.6660169,4.7133153,11.8145573,0.5563194 C01 [X(C21H16Br1N1O3S1)] -1.1822772 -2.2507642 1.2026142 @ 0.000047866 -0.000013316 0.000098724 0.000231460 0.000167047 0.000130349 0.000008839 -0.000067354 -0.000019508 -0.000040030 0.000035671 -0.000061414 0.000005963 0.000012892 -0.000026371 -0.000031932 0.000015774 0.000127350 -0.000007539 -0.000024557 -0.000089221 -0.000035066 -0.000000585 -0.000213730 0.000007518 0.000006795 0.000006927 -0.000012294 -0.000030083 0.000015905 0.000025836 0.000100845 -0.000038244 -0.000020718 -0.000054674 0.000105616 -0.000327589 -0.000162673 -0.000090643 0.000000057 0.000023664 0.000000897 0.000013037 0.000021899 0.000001072 -0.000019434 0.000001330 -0.000019809 -0.000032648 -0.000038999 -0.000006485 0.000026153 -0.000012773 0.000010451 -0.000013322 0.000002232 -0.000001578 0.000124379 0.000030936 0.000000701 0.000077017 0.000065587 0.000025725 0.000001774 0.000027414 -0.000006938 0.000007872 -0.000005580 0.000020034 0.000039161 0.000004702 0.000001723 -0.000065732 -0.000020505 -0.000015571 -0.000035822 -0.000033437 0.000000069 0.000003629 -0.000003289 -0.000012398 0.000018264 -0.000015941 0.000033223 0.000011879 -0.000008932 -0.000000953 0.000001279 -0.000003995 0.000002162 0.000006641 0.000005866 0.000004821 -0.000001181 0.000005867 0.000004340 0.000006982 -0.000001090 -0.000005464 -0.000016239 -0.000001042 0.000001869 -0.000010783 -0.000008409 0.000012731 0.000004896 0.000004935 0.000005906 -0.000000335 0.000004452 -0.000002004 -0.000007269 0.000008730 -0.000000083 0.000006808 -0.000003848 -0.000002789 -0.000001864 -0.000012128 -0.000000843 0.000002157 -0.000002300 0.000003063 0.000002857 -0.000011015 -0.000006206 -0.000002528 -0.000010111 0.000006596 426.1985999999997 AuxInfo=1/0/N:27,22,23,19,18,16,15,17,14,25,26,20,21,24,13,10,9,11,7,12,8,1,6,5,3,4,2/E:(10,11)(12,13)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1,26.1/rA:43BrSO1O1O1NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s2;s2;;s2;s6;s1s6;s7;s9;s10;s5s8s11;s2;s7;s9;s10;s11;s14;s15s18;s13;s13;s16;s17s22;;s20s24;s21s24;s24;s8;s14;s15;s16;s17;s18;s20;s21;s19;s22;s23;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000266876 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C21H16BrNO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 426.1985999999997 0 1 AuxInfo=1/0/N:27,22,23,19,18,16,15,17,14,25,26,20,21,24,13,10,9,11,7,12,8,1,6,5,3,4,2/E:(10,11)(12,13)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1,26.1/rA:43BrSO1O1O1NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s2;s2;;s2;s6;s1s6;s7;s9;s10;s5s8s11;s2;s7;s9;s10;s11;s14;s15s18;s13;s13;s16;s17s22;;s20s24;s21s24;s24;s8;s14;s15;s16;s17;s18;s20;s21;s19;s22;s23;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12108.inp" -scrdir="/scratch/" chk=000266876-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 000266876 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 79 32 16 16 16 14 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 78.9183361 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000289 0.000083 0.109353 0.025721 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.288544e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2528.3547821203 311 719 311 98 98 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 43 43 43 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 0 426.1985999999997 AuxInfo=1/0/N:27,22,23,19,18,16,15,17,14,25,26,20,21,24,13,10,9,11,7,12,8,1,6,5,3,4,2/E:(10,11)(12,13)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1,26.1/rA:43BrSO1O1O1NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s2;s2;;s2;s6;s1s6;s7;s9;s10;s5s8s11;s2;s7;s9;s10;s11;s14;s15s18;s13;s13;s16;s17s22;;s20s24;s21s24;s24;s8;s14;s15;s16;s17;s18;s20;s21;s19;s22;s23;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.203160 0.000000 4.166235 1.629982 0.000000 5.633848 1.621798 2.851908 0.000000 3.134589 5.190352 4.957187 6.133391 0.000000 2.983098 1.958075 2.794782 2.887267 3.625249 0.000000 3.763271 2.912504 4.101690 3.262518 4.203755 1.417826 0.000000 2.157800 2.828685 2.894472 3.989166 2.447587 1.384898 2.508522 0.000000 4.724181 3.911951 4.972451 3.855004 4.208432 2.457405 1.428823 3.218731 0.000000 5.071993 4.251161 4.915960 4.162077 3.650207 2.917282 2.554646 3.229039 1.489535 0.000000 4.430722 4.349547 4.550242 4.669929 2.410778 2.938930 3.154200 2.602796 2.573997 1.432426 0.000000 3.028323 4.102855 4.094710 4.925701 1.252695 2.505647 3.097531 1.551723 3.127245 2.611718 1.507042 0.000000 4.472047 1.879065 2.862786 2.837634 6.395690 3.082689 3.717033 3.954978 5.014054 5.743605 5.927824 5.430740 0.000000 4.162144 3.503746 4.883147 3.832351 5.305385 2.450578 1.417322 3.548821 2.477292 3.852671 4.533046 4.325621 3.580953 0.000000 5.781135 5.080491 6.296300 4.803217 5.324873 3.736788 2.437202 4.549376 1.420576 2.523486 3.755189 4.379243 5.928563 2.817397 0.000000 6.484859 5.202793 5.865130 4.719042 4.797520 4.193568 3.746556 4.575816 2.502808 1.422342 2.445220 3.872763 6.771586 4.922266 2.989687 0.000000 5.477195 5.379503 5.281427 5.598565 2.870684 4.229842 4.552935 3.716978 3.858179 2.470362 1.421972 2.466874 7.086731 5.943382 4.899561 2.805703 0.000000 5.352283 4.773007 6.222177 4.776851 6.233098 3.740861 2.450377 4.795685 2.863142 4.352529 5.289007 5.304861 4.789102 1.408532 2.449056 5.173987 6.656464 0.000000 6.056535 5.434846 6.826129 5.195488 6.236660 4.236719 2.818986 5.197880 2.469254 3.827184 4.968401 5.321880 5.840629 2.438688 1.410277 4.364801 6.210115 1.414827 0.000000 5.684051 2.817426 4.039162 3.049525 7.541052 4.015995 4.247857 5.112368 5.442767 6.341778 6.794148 6.496271 1.403327 3.797727 6.097162 7.209497 7.986862 4.699513 5.786810 0.000000 3.998876 2.832455 3.215589 4.121751 6.437062 3.662491 4.466317 4.134465 5.848777 6.545807 6.490045 5.684211 1.405264 4.272170 6.810135 7.714510 7.628340 5.531202 6.684396 2.479634 0.000000 7.230294 6.063819 6.420618 5.612084 5.048086 5.165303 4.973181 5.277116 3.813071 2.473447 2.834738 4.336109 7.779966 6.236555 4.350998 1.408432 2.434107 6.562669 5.744128 8.316586 8.668421 0.000000 6.802200 6.150202 6.169690 6.015161 4.250072 5.187526 5.307239 4.932096 4.350232 2.864658 2.464335 3.788073 7.928560 6.674915 5.152728 2.444280 1.406767 7.208443 6.546939 8.675368 8.637916 1.414423 0.000000 6.088729 4.673271 5.422908 5.391573 8.679592 5.593371 5.934314 6.358087 7.300421 8.285127 8.529106 7.865269 2.794653 5.211462 7.916673 9.338493 9.763288 6.066149 7.389887 2.468399 2.469683 10.451590 10.653171 0.000000 6.380448 4.131241 5.183729 4.455074 8.605326 5.196035 5.362200 6.203438 6.615653 7.624908 8.063767 7.640630 2.406227 4.644739 7.143687 8.532956 9.296875 5.387886 6.618478 1.413121 2.839969 9.680286 10.036497 1.419772 0.000000 4.956562 4.138387 4.577800 5.235263 7.665632 4.927313 5.529994 5.432829 6.944644 7.788967 7.808594 6.968583 2.404375 5.030270 7.748660 8.954124 8.991057 6.113001 7.401466 2.837700 1.410258 9.976398 10.000846 1.422610 2.446379 0.000000 7.273464 6.189857 6.884728 6.858393 10.030150 7.049747 7.312939 7.774462 8.675034 9.728649 9.988408 9.274683 4.311450 6.450981 9.184218 10.785245 11.242423 7.145220 8.514593 3.859548 3.853858 11.929829 12.148191 1.516890 2.555797 2.549408 0.000000 2.570608 2.694032 2.141116 3.983633 2.862756 2.054716 3.400211 1.111518 4.111359 3.911088 3.124443 2.170613 3.925088 4.416928 5.496756 5.123313 3.939714 5.730734 6.177494 5.200840 4.000163 5.639666 5.145998 6.388296 6.300317 5.362511 7.817832 0.000000 3.874745 3.359296 4.677254 3.976618 5.649794 2.660208 2.168330 3.672279 3.457302 4.720954 5.204767 4.743073 2.910956 1.094251 3.910961 5.862803 6.610341 2.182836 3.438226 3.167102 3.400791 7.127039 7.455073 4.215831 3.823496 4.011800 5.428727 4.401642 0.000000 6.617843 5.963214 7.090705 5.560711 5.706629 4.625158 3.431695 5.302268 2.174605 2.723020 3.986416 4.855782 6.949027 3.911913 1.095201 2.721296 4.891273 3.437112 2.169885 7.109438 7.854891 3.950512 4.892902 8.995160 8.184878 8.827187 10.265512 6.220639 5.005073 0.000000 7.148467 5.528888 6.414515 4.788795 5.754313 4.663915 3.966794 5.292637 2.685609 2.172850 3.436963 4.773380 6.956687 4.922545 2.719683 1.095017 3.900628 4.927763 3.974432 7.183708 8.018221 2.167327 3.433008 9.397223 8.470288 9.175550 10.801371 5.890645 5.921539 2.302419 0.000000 5.415713 5.823358 5.444286 6.259856 2.568674 4.708581 5.240323 3.897106 4.732212 3.450131 2.165645 2.600512 7.490112 6.611461 5.829932 3.900047 1.094697 7.427767 7.086763 8.519251 7.861569 3.433436 2.178781 10.127622 9.791652 9.229218 11.591008 3.941558 7.167635 5.872663 4.995038 0.000000 5.943981 5.478499 6.959109 5.501596 7.155036 4.622505 3.442657 5.668910 3.957968 5.447341 6.359957 6.281056 5.144405 2.174392 3.442918 6.242186 7.737611 1.094882 2.184037 4.858038 5.793153 7.637462 8.302179 5.904556 5.271813 6.129092 6.795206 6.576486 2.519214 4.342401 5.931330 8.485255 0.000000 6.274830 2.919023 4.308992 2.541823 7.749881 4.134171 4.167502 5.373132 5.154468 6.029659 6.663704 6.612142 2.174394 3.804606 5.703613 6.715777 7.815581 4.526916 5.434977 1.094612 3.460920 7.833755 8.340284 3.470246 2.199728 3.931960 4.753556 5.512749 3.459386 6.643214 6.564312 8.457909 4.752455 0.000000 3.274893 2.957549 2.861731 4.478533 5.747136 3.517197 4.552743 3.612345 5.886389 6.406972 6.115832 5.140133 2.183997 4.601314 6.977914 7.644408 7.168348 5.948046 7.010985 3.465852 1.094505 8.485448 8.281255 3.467141 3.934376 2.190081 4.738327 3.328294 3.824418 7.983139 8.090478 7.263763 6.323573 4.354302 0.000000 7.047957 6.484856 7.904657 6.140085 7.164050 5.331867 3.914095 6.270903 3.454972 4.694994 5.884483 6.309724 6.809420 3.432976 2.172182 5.023826 7.048938 2.180681 1.095182 6.624935 7.658433 6.357713 7.263850 8.158883 7.353963 8.280817 9.183571 7.263454 4.348707 2.491794 4.480756 7.952303 2.518756 6.218963 8.033241 0.000000 8.315829 6.910400 7.297056 6.268374 6.119184 6.151299 5.886247 6.342328 4.673585 3.458573 3.929728 5.430919 8.623987 7.082449 5.005772 2.171309 3.430289 7.286553 6.359257 9.057634 9.588933 1.095231 2.182180 11.282346 10.427729 10.882669 12.754430 6.673151 8.006345 4.448699 2.489764 4.346165 8.331471 8.479442 9.458223 6.848805 0.000000 7.642673 7.048851 6.904877 6.907732 4.916853 6.185166 6.384514 5.825945 5.444615 3.959372 3.454275 4.640642 8.864832 7.761123 6.213647 3.439574 2.173892 8.301592 7.615244 9.642113 9.541859 2.184804 1.094722 11.615809 11.014525 10.924473 13.118711 5.920652 8.521649 5.882965 4.340556 2.515108 9.394923 9.304594 9.131652 8.298131 2.523081 0.000000 7.387565 4.986626 6.127944 5.025798 9.537588 6.046695 6.039918 7.145442 7.196407 8.268500 8.842364 8.530197 3.401915 5.214396 7.561038 9.070273 10.082195 5.724311 6.914584 2.169457 3.935573 10.256496 10.729868 2.180092 1.095609 3.440748 2.763198 7.290405 4.486573 8.566125 8.885464 10.646293 5.469181 2.528914 5.029973 7.527870 10.933391 11.718317 0.000000 5.085981 4.998129 5.201885 6.221691 7.986011 5.632108 6.301685 5.925678 7.726404 8.535282 8.425044 7.436653 3.400265 5.813211 8.552845 9.764828 9.576525 6.895880 8.202622 3.933540 2.165920 10.748953 10.670673 2.182833 3.440505 1.095843 2.751599 5.806450 4.767338 9.631519 10.052834 9.712450 6.873149 5.027771 2.513430 9.076180 11.694961 11.567883 4.348184 0.000000 7.116078 6.682586 7.352311 7.491269 10.024339 7.280730 7.501211 7.902606 8.881942 9.983239 10.191032 9.367499 4.827219 6.563338 9.350176 11.116232 11.476946 7.213722 8.619339 4.549575 4.171408 12.281953 12.454987 2.177355 3.341423 2.813905 1.105120 8.019673 5.499807 10.439664 11.167026 11.783961 6.791126 5.486794 4.920988 9.259065 13.151074 13.439138 3.616427 2.700404 0.000000 8.061452 6.682467 7.544474 7.123670 10.714776 7.561922 7.662416 8.422618 8.958234 10.084982 10.485175 9.888531 4.835183 6.697767 9.330415 11.056798 11.765229 7.212308 8.555635 4.078384 4.647486 12.251569 12.587127 2.181203 2.668763 3.468935 1.102762 8.533866 5.746221 10.388405 10.964475 12.196619 6.753864 4.788147 5.618323 9.126875 13.019254 13.580022 2.418952 3.817323 1.786747 0.000000 7.814686 6.647898 7.135103 7.352320 10.583614 7.683416 8.095608 8.323680 9.470256 10.430757 10.605759 9.857734 4.809193 7.348508 10.073213 11.484073 11.798180 8.130988 9.483184 4.459369 4.235433 12.565212 12.718951 2.172419 3.230373 2.921460 1.106459 8.230751 6.325952 11.152823 11.544886 12.087617 7.841110 5.358800 5.024582 10.191857 13.390350 13.649233 3.441899 2.910652 1.777807 1.783508 0.000000 C21H16BrNO3S 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 0 426.1985999999997 AuxInfo=1/0/N:27,22,23,19,18,16,15,17,14,25,26,20,21,24,13,10,9,11,7,12,8,1,6,5,3,4,2/E:(10,11)(12,13)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1,26.1/rA:43BrSO1O1O1NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s2;s2;;s2;s6;s1s6;s7;s9;s10;s5s8s11;s2;s7;s9;s10;s11;s14;s15s18;s13;s13;s16;s17s22;;s20s24;s21s24;s24;s8;s14;s15;s16;s17;s18;s20;s21;s19;s22;s23;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2336782 0.1129011 0.0991205 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= 19503 NPrTT= 98945 LenC2= 16604 LenP2D= 51088. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 311 RedAO= T EigKep= 5.07D-04 NBF= 311 NBsUse= 311 1.00D-06 EigRej= -1.00D+00 NBFU= 311 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= 296 296 296 296 296 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1499.29457782967 -1498.40951648300 0.885061346671 -1499.32881441033 -0.919297927329 -1498.29415437469 1.034660035641 -1499.93332918713 -1.639174812442 -1499.89361816089 0.039711026244 -1500.02156835309 -0.127950192198 -1500.04113197891 -0.019563625827 -1500.04263767388 -0.001505694964 -1500.04469972076 -0.002062046878 -1500.04480976683 -0.000110046075 -1500.04481927843 -0.000009511600 -1500.04482180598 -0.000002527549 -1500.04482202603 -0.000000220052 -1500.04482213500 -0.000000108966 -1500.04482216856 -0.000000033565 -1500.04482217334 -0.000000004778 -1500.04482217429 -0.000000000949 -1500.04482217442 -0.000000000128 -1500.04482217444 -0.000000000026 -1500.04482217 20 1.484675896497e+03 -8.562223916408e+03 3.049148415617e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 313039 IEndB= 313039 NGot= 402653184 MDV= 402453818 LenX= 402453818 LenY= 402356656 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 402652439 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= 750000000 NMat= 132 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= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 2.09D-14 1.00D-09 XBig12= 9.15D+02 9.15D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 2.09D-14 1.00D-09 XBig12= 4.44D+02 3.60D+00. 129 vectors produced by pass 2 Test12= 2.09D-14 1.00D-09 XBig12= 1.80D+00 1.39D-01. 129 vectors produced by pass 3 Test12= 2.09D-14 1.00D-09 XBig12= 1.84D-03 3.32D-03. 111 vectors produced by pass 4 Test12= 2.09D-14 1.00D-09 XBig12= 4.97D-07 3.76D-05. 26 vectors produced by pass 5 Test12= 2.09D-14 1.00D-09 XBig12= 4.42D-11 5.99D-07. 3 vectors produced by pass 6 Test12= 2.09D-14 1.00D-09 XBig12= 7.26D-15 8.35D-09. InvSVY: IOpt=1 It= 1 EMax= 7.46D-14 Solved reduced A of dimension 656 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 306.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 403.336 8.173 298.443 44.340 -10.970 219.143 687.768 21.756 744.733 112.297 -14.546 469.406 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10812.500S Sat Mar 3 10:57:28 2018 -88.31287 -18.78934 -18.78763 -18.77747 -14.05977 -10.01342 -9.99809 -9.97589 -9.97153 -9.95289 -9.94824 -9.94720 -9.94661 -9.94422 -9.94104 -9.93953 -9.93817 -9.92962 -9.92899 -9.92849 -9.92832 -9.92809 -9.92656 -9.92541 -9.92490 -9.91620 -7.90414 -5.92428 -5.92194 -5.92133 -0.99355 -0.97618 -0.90355 -0.88978 -0.82148 -0.80886 -0.79282 -0.74705 -0.72931 -0.72400 -0.71403 -0.70916 -0.69048 -0.67938 -0.67721 -0.63974 -0.61786 -0.60251 -0.58750 -0.58709 -0.55730 -0.54986 -0.54160 -0.52955 -0.51100 -0.48296 -0.48010 -0.47100 -0.45453 -0.44797 -0.43886 -0.43533 -0.42868 -0.42288 -0.41724 -0.41225 -0.41204 -0.40078 -0.39910 -0.39777 -0.39494 -0.39196 -0.37004 -0.36632 -0.35797 -0.35623 -0.35005 -0.34830 -0.34450 -0.33843 -0.33408 -0.33090 -0.32186 -0.31583 -0.29145 -0.27245 -0.26919 -0.26788 -0.26287 -0.26017 -0.25532 -0.25035 -0.24826 -0.23246 -0.23105 -0.22465 -0.22241 -0.20825 -0.13070 -0.10876 -0.09250 -0.08082 -0.07292 -0.06268 -0.05026 -0.04221 -0.03018 -0.02794 -0.00692 0.00070 0.04955 0.05577 0.06215 0.06397 0.06936 0.07944 0.08658 0.08983 0.09662 0.09900 0.11524 0.11701 0.12009 0.12399 0.12781 0.13015 0.13199 0.13866 0.14185 0.14516 0.15107 0.15908 0.16233 0.17372 0.17593 0.17816 0.18431 0.19082 0.19129 0.20118 0.20750 0.22378 0.22512 0.22782 0.22939 0.23947 0.24228 0.24638 0.25275 0.26018 0.26125 0.26975 0.27843 0.28426 0.29030 0.29413 0.29993 0.30142 0.30737 0.31198 0.32281 0.32611 0.32738 0.33308 0.34180 0.34237 0.34576 0.34717 0.35199 0.35529 0.35912 0.36228 0.36317 0.36665 0.36974 0.37574 0.37992 0.38144 0.38773 0.39356 0.39729 0.40035 0.40203 0.40863 0.41224 0.41921 0.42422 0.42529 0.43635 0.44087 0.45087 0.45353 0.46071 0.46464 0.47688 0.47851 0.48568 0.49103 0.49967 0.50179 0.50296 0.51762 0.53685 0.54555 0.55296 0.56163 0.57279 0.57781 0.58951 0.59421 0.59460 0.59975 0.60414 0.60987 0.61780 0.62372 0.62611 0.63589 0.64036 0.64898 0.65766 0.68282 0.69009 0.69656 0.71259 0.72707 0.73048 0.74909 0.75381 0.77200 0.78057 0.79671 0.80620 0.82175 0.83235 0.84327 0.86598 0.87180 0.88472 0.90803 0.91056 0.93089 0.93583 0.93995 0.94512 0.94765 0.95907 0.96523 0.97967 0.99553 1.00166 1.00897 1.01563 1.02650 1.03905 1.04527 1.06746 1.08664 1.10290 1.12070 1.13220 1.14031 1.16615 1.18891 1.19497 1.21440 1.21643 1.23859 1.25362 1.25793 1.29262 1.32492 1.35452 1.39158 1.43274 1.45551 1.47690 1.52307 1.60729 1.69473 5.05784 5.10312 5.16540 6.83706 7.42367 22.25162 22.26800 22.42859 22.49315 22.50336 22.54315 22.55322 22.55482 22.56189 22.56701 22.58486 22.60446 22.62650 22.65599 22.66136 22.67653 22.68628 22.70447 22.74971 22.76842 22.77139 31.52611 41.42719 41.43345 41.53716 191.65668 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 Br S O O O N 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 -0.113522 0.951658 -0.505536 -0.499397 -0.141367 -0.431124 0.277328 -0.544320 0.267552 0.286181 0.169961 0.121055 -0.061029 -0.303837 -0.391144 -0.389574 -0.346127 -0.244404 -0.247853 -0.248098 -0.204905 -0.234078 -0.236166 0.448376 -0.397432 -0.338065 -0.797686 0.358156 0.268118 0.253885 0.252587 0.269845 0.238448 0.296685 0.293223 0.235956 0.236176 0.240780 0.248380 0.249724 0.237964 0.229456 0.244171 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 Br S O O O N C C C C C C C C C C C C C C C C C C C C C -0.113522 0.951658 -0.505536 -0.499397 -0.141367 -0.431124 0.277328 -0.186164 0.267552 0.286181 0.169961 0.121055 -0.061029 -0.035719 -0.137259 -0.136987 -0.076282 -0.005956 -0.011897 0.048587 0.088317 0.002098 0.004614 0.448376 -0.149053 -0.088341 -0.086095 0.00000 1.34747086e+00 -2.37219492e+00 6.82350882e-01 4.03335771e+02 8.17335604e+00 2.98443376e+02 4.43395091e+01 -1.09695890e+01 2.19143110e+02 -7.5635 -4.0928 -0.0012 -0.0011 -0.0009 3.9370 16.4354 23.3121 29.7656 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.9642 23.0044 29.7335 40.0866 43.8690 49.7537 62.5756 81.5474 100.7105 102.5100 119.8313 126.5151 148.8800 156.0448 166.6682 206.7810 226.4393 230.7260 278.4088 279.9685 295.2078 316.3864 323.2407 348.0734 378.4289 380.6834 398.3837 405.2095 406.9136 428.0245 449.7170 470.1622 499.8310 510.2143 527.8151 561.2843 576.9624 584.0301 597.4495 611.4175 619.9500 646.2267 675.0432 703.0007 730.7352 740.1839 762.0750 774.8312 777.0003 780.1551 792.7655 803.6747 824.3659 829.0721 846.6325 878.6240 890.2683 948.2349 957.8665 961.7296 965.6743 983.5939 986.5928 988.8194 991.9055 994.2496 996.3541 998.2245 1044.1638 1049.0294 1050.0083 1058.6719 1086.8316 1097.5974 1118.8566 1124.0472 1147.3846 1177.3652 1181.0061 1190.2746 1213.4183 1219.9271 1250.6281 1274.8944 1291.4588 1302.9099 1307.6873 1355.9531 1370.0539 1373.6388 1380.5899 1392.5352 1401.2746 1424.0531 1434.1667 1469.5604 1470.1200 1472.5265 1475.2802 1489.6023 1562.4527 1578.0796 1590.5684 1593.1792 1594.4603 1600.6744 1616.5304 2969.5983 2983.6521 3063.6993 3094.2491 3133.8785 3135.7491 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