Gaussian 09 GINC-KIMIK2019 CBGUSER 000063282 EM64L-G09RevD.01 2-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 416.18719999999973 0 1 AuxInfo=1/0/N:26,24,25,22,23,20,18,17,13,16,9,19,21,14,15,10,12,11,1,7,8,6,5,3,4,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.2,24.1,25.1/rA:39BrSO1O1NNN2N2CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s5s6;s3s5;s2s5s8;s4s6;s2s10;s12;s7s14;s6s7;s14;s15;s1s17;s18s19;s8;s21;s21;s22;s23;s24s25;s9;s9;s13;s13;s16;s17;s18;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13007.inp" -scrdir="/scratch/" chk=000063282.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000063282 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 79 32 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 31.9720718 15.9949146 15.9949146 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 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 3 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 12 13 13 14 14 15 16 17 17 18 18 19 20 21 21 22 22 23 23 24 24 25 25 26 19 11 13 10 12 9 10 11 9 12 16 15 16 11 21 27 28 13 14 29 30 15 17 18 31 19 32 20 33 20 34 22 23 24 35 25 36 26 37 26 38 39 1.8904 1.7365 1.8043 1.2278 1.2273 1.4314 1.402 1.3849 1.4546 1.3975 1.3829 1.405 1.2923 1.2882 1.4063 1.0957 1.096 1.507 1.4811 1.0926 1.0928 1.4014 1.3989 1.3993 1.0995 1.3941 1.0871 1.396 1.0875 1.3937 1.0871 1.3909 1.3909 1.3948 1.0868 1.3948 1.0867 1.3948 1.0861 1.3949 1.086 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 9 9 10 9 9 12 15 11 5 5 5 6 6 27 3 3 5 2 2 5 4 4 6 2 2 2 10 10 29 12 12 15 7 7 14 6 6 7 14 14 19 15 15 20 1 1 17 18 18 19 8 8 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 2 5 5 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 13 10 11 11 12 16 16 16 21 6 27 28 27 28 28 5 13 13 5 8 8 6 14 14 10 29 30 29 30 30 15 17 17 14 18 18 7 31 31 19 32 32 20 33 33 17 20 20 19 34 34 22 23 23 24 35 35 25 36 36 26 37 37 26 38 38 25 39 39 93.3459 122.3784 122.3833 115.2382 118.655 119.7852 121.5597 117.2772 115.814 112.5406 109.0773 109.3084 109.2286 108.6696 107.9089 125.6848 121.6827 112.6325 112.195 121.5195 126.2855 125.1671 120.1201 114.7128 106.5831 110.2577 110.2533 109.6331 109.5972 110.4382 118.7763 120.3874 120.8363 122.2626 118.9486 118.7889 125.4114 114.7015 119.8851 119.6349 120.4749 119.8902 120.5656 120.2152 119.2192 119.9881 119.9376 120.0744 120.0999 118.9895 120.9105 119.723 119.7181 120.5588 119.7246 120.7791 119.4961 119.7211 120.8004 119.4782 120.0 120.0025 119.9975 119.9993 120.0009 119.9998 119.9962 120.0026 120.0013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 11 11 11 10 10 10 11 11 11 9 9 11 11 9 9 10 10 12 12 12 16 16 16 9 9 16 16 9 9 12 12 16 16 15 15 21 21 11 11 3 3 3 5 5 5 4 4 6 6 12 12 17 17 12 12 15 15 7 7 14 14 14 14 32 32 15 15 33 33 1 1 17 17 8 8 23 23 8 8 22 22 21 21 35 35 21 21 36 36 22 22 37 37 23 23 38 38 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 10 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 11 11 13 13 13 9 9 9 9 9 9 10 10 10 10 11 11 11 11 9 9 9 9 9 9 12 12 12 12 16 16 16 16 15 15 16 16 11 11 21 21 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 5 8 10 29 30 6 27 28 6 27 28 3 13 3 13 2 8 2 8 5 27 28 5 27 28 4 14 4 14 7 31 7 31 14 18 6 31 2 5 22 23 2 29 30 2 29 30 15 17 15 17 7 18 7 18 19 32 19 32 20 33 20 33 1 20 1 20 19 34 19 34 18 34 18 34 24 35 24 35 25 36 25 36 26 37 26 37 26 38 26 38 25 39 25 39 24 39 24 39 -0.2597 179.828 -0.1803 -119.101 118.6951 -90.2457 31.1427 148.9134 89.7448 -148.8669 -31.0962 -0.7516 179.162 179.2573 -0.829 -179.3117 0.5956 0.6794 -179.4133 89.9837 -31.3184 -148.8098 -89.9996 148.6983 31.2068 0.0051 -179.9449 179.9881 0.0382 179.9531 -0.5701 -0.0297 179.4471 0.0029 -179.982 0.007 -179.4447 -0.1011 179.9996 90.0064 -89.9775 -179.5003 -60.1728 61.1968 0.5821 119.9097 -118.7208 -179.9809 0.0196 -0.0282 179.9723 0.0087 179.9937 -179.9918 -0.0069 179.9962 0.0037 -0.0033 -179.9958 179.9999 -0.0084 0.0144 -179.9939 -179.9812 0.006 0.0113 179.9985 -0.0119 179.9975 179.9963 0.0057 179.9888 -0.0209 0.0016 179.9919 -179.9934 0.1831 -0.0096 -179.8331 179.9898 -0.1795 0.006 179.8367 0.0033 -179.9631 179.8291 -0.1373 0.0039 179.9654 -179.8291 0.1324 0.0065 -179.9945 179.9729 -0.0281 -0.0101 179.9909 -179.9716 0.0294 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 220 234 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 39 39 39 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= 17205 NPrTT= 87722 LenC2= 14396 LenP2D= 44532. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 295 RedAO= T EigKep= 5.50D-04 NBF= 295 NBsUse= 295 1.00D-06 EigRej= -1.00D+00 NBFU= 295 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 220 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00295 0.00422 0.00475 0.01025 0.01278 0.01318 0.01591 0.01656 0.01764 0.01876 0.02008 0.02115 0.02123 0.02135 0.02136 0.02151 0.02157 0.02157 0.02158 0.02160 0.02168 0.02171 0.02179 0.02193 0.02211 0.02297 0.02335 0.02692 0.02799 0.03254 0.03760 0.03874 0.05578 0.06844 0.07170 0.07800 0.10036 0.10789 0.11711 0.13262 0.14153 0.15549 0.15936 0.15985 0.15998 0.16001 0.16003 0.16026 0.16099 0.16256 0.18472 0.21895 0.21958 0.21999 0.22323 0.22606 0.23342 0.23610 0.23799 0.23983 0.24529 0.24636 0.24850 0.24994 0.25038 0.25184 0.25457 0.25852 0.26120 0.28389 0.30605 0.31414 0.33725 0.33781 0.34157 0.34179 0.34420 0.34586 0.35110 0.35148 0.35186 0.35239 0.35256 0.35273 0.35277 0.35426 0.36089 0.38200 0.39781 0.41502 0.42143 0.42364 0.42721 0.43108 0.43680 0.44882 0.45544 0.45819 0.46248 0.46283 0.46473 0.46580 0.46833 0.47267 0.47552 0.48206 0.51674 0.66944 0.75348 0.89415 0.90806 RFO step: Lambda=-4.96159206D-08. 1 2 0.00169884 0.00000059 0.00000032 0.00000008 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 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 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 3.70335 3.53868 3.56831 2.36578 2.38994 2.77810 2.67053 2.66993 2.79270 2.70811 2.65083 2.66531 2.48844 2.43755 2.68028 2.08621 2.08204 2.88311 2.79010 2.07918 2.08136 2.70807 2.68160 2.68654 2.06641 2.64572 2.06691 2.65276 2.06654 2.68527 2.06666 2.68983 2.68509 2.66668 2.07060 2.66365 2.06885 2.67244 2.07047 2.67495 2.07027 2.06961 1.58258 2.09975 2.10682 2.07487 2.05609 2.09759 2.12950 2.04293 2.21825 1.96921 1.84434 1.91472 1.91382 1.87939 1.94339 2.16586 2.16700 1.95022 1.91145 2.25642 2.11446 2.10487 2.19547 1.98284 1.89461 1.91712 1.90879 1.91965 1.90904 1.91446 2.09412 2.08358 2.10549 2.13266 2.07308 2.07744 2.18386 2.01332 2.08590 2.07287 2.07252 2.13779 2.10249 2.06473 2.11596 2.08615 2.07362 2.12341 2.08467 2.10201 2.09651 2.15061 2.04831 2.08297 2.09332 2.09641 2.09296 2.09902 2.07144 2.11270 2.10451 2.08398 2.09467 2.10052 2.08754 2.09511 2.08565 2.09854 2.09893 -0.06349 3.03314 -0.01630 -2.11583 2.06541 -2.05783 0.03324 2.13006 1.14776 -3.04436 -0.94754 -0.11107 3.04610 2.96769 -0.15833 -3.06261 0.11964 0.14208 -2.95885 1.24406 -0.80650 -2.92364 -1.90253 2.33010 0.21296 -0.03499 3.10451 3.11169 -0.03199 -3.10308 0.05440 0.03330 -3.09241 -0.00652 3.13920 -0.01201 3.11309 0.10916 -3.08196 0.67814 -2.51856 -3.03219 -0.93424 1.16944 0.09381 2.19177 -1.98774 -3.12943 0.01440 0.01438 -3.12497 0.00437 -3.14136 -3.13949 -0.00204 3.13941 -0.00090 0.00007 -3.14024 3.14018 -0.00094 0.00258 -3.13854 -3.14048 0.00140 -0.00023 -3.14153 -0.00117 3.14090 3.13994 -0.00118 3.14101 -0.00105 -0.00087 3.14025 3.10564 -0.00227 0.02019 -3.08771 -3.11922 0.03045 -0.03051 3.11916 0.00175 -3.13324 3.10972 -0.02526 0.01891 -3.13067 -3.13096 0.00264 -0.01355 3.14010 3.12140 -0.00813 0.00321 3.13274 -3.13035 -0.00083 0.00000 -0.00002 0.00002 -0.00005 0.00004 -0.00002 0.00006 -0.00001 0.00003 0.00001 -0.00001 -0.00001 0.00003 0.00005 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00003 0.00003 0.00000 0.00000 -0.00005 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00003 -0.00001 0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00002 0.00002 0.00007 -0.00003 -0.00004 0.00003 -0.00004 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00015 0.00026 -0.00043 -0.00046 -0.00040 0.00009 0.00007 0.00010 0.00055 0.00053 0.00056 0.00008 -0.00010 -0.00037 -0.00055 -0.00024 -0.00035 0.00021 0.00011 -0.00014 -0.00023 -0.00015 0.00002 -0.00008 0.00000 0.00011 -0.00006 -0.00004 -0.00021 -0.00010 -0.00007 0.00006 0.00009 -0.00016 -0.00025 0.00013 0.00010 0.00006 0.00019 -0.00025 -0.00017 0.00044 0.00045 0.00045 0.00061 0.00063 0.00063 0.00000 0.00006 0.00018 0.00024 0.00000 0.00008 -0.00006 0.00002 -0.00009 -0.00005 -0.00003 0.00001 0.00007 0.00004 -0.00001 -0.00005 0.00005 0.00002 0.00001 -0.00002 0.00000 -0.00003 0.00004 0.00000 -0.00004 0.00000 -0.00001 0.00003 0.00004 0.00011 -0.00005 0.00002 0.00002 -0.00003 0.00010 0.00006 -0.00018 0.00006 -0.00025 -0.00001 0.00007 -0.00007 0.00012 -0.00002 0.00035 0.00013 0.00011 -0.00011 -0.00029 -0.00007 -0.00015 0.00007 -0.00001 -0.00027 0.00019 -0.00008 0.00006 -0.00013 0.00019 0.00000 0.00008 0.00002 -0.00005 -0.00003 0.00006 0.00009 -0.00001 0.00001 0.00000 -0.00006 -0.00008 -0.00005 0.00003 0.00006 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00005 -0.00001 -0.00003 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00004 -0.00003 -0.00008 -0.00005 0.00003 0.00001 -0.00003 -0.00018 -0.00009 0.00016 0.00004 -0.00007 0.00001 -0.00005 -0.00007 0.00020 -0.00012 0.00007 -0.00002 -0.00005 -0.00006 0.00004 0.00002 -0.00004 0.00000 -0.00025 0.00021 -0.00002 0.00009 -0.00003 0.00003 0.00000 0.00003 0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00002 0.00005 -0.00003 0.00003 -0.00008 0.00005 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00003 0.00001 -0.00001 0.00001 0.00000 0.00032 0.00033 -0.00105 -0.00129 -0.00125 0.00016 0.00013 0.00018 0.00130 0.00127 0.00132 -0.00007 -0.00033 -0.00119 -0.00144 -0.00052 -0.00053 0.00059 0.00059 0.00016 0.00006 0.00016 0.00002 -0.00008 0.00002 -0.00010 -0.00020 0.00004 -0.00006 0.00014 0.00031 -0.00001 0.00016 -0.00018 -0.00021 0.00012 -0.00005 -0.00001 -0.00001 0.00029 0.00020 0.00130 0.00141 0.00164 0.00155 0.00166 0.00189 -0.00010 -0.00001 0.00000 0.00009 0.00012 0.00015 0.00002 0.00006 -0.00012 -0.00007 -0.00002 0.00003 -0.00002 -0.00003 -0.00005 -0.00006 -0.00001 -0.00002 -0.00006 -0.00007 0.00000 -0.00001 0.00002 0.00000 0.00002 0.00004 0.00003 0.00005 -0.00011 -0.00011 -0.00003 -0.00003 0.00012 0.00011 0.00004 0.00003 -0.00010 0.00009 -0.00011 0.00009 0.00009 0.00003 0.00009 0.00003 0.00023 0.00009 0.00003 -0.00011 -0.00022 -0.00008 -0.00016 -0.00002 3.70334 3.53841 3.56851 2.36570 2.39000 2.77797 2.67072 2.66993 2.79278 2.70814 2.65078 2.66527 2.48850 2.43763 2.68027 2.08621 2.08203 2.88304 2.79002 2.07913 2.08139 2.70813 2.68161 2.68654 2.06641 2.64573 2.06691 2.65277 2.06654 2.68524 2.06666 2.68989 2.68507 2.66665 2.07062 2.66364 2.06885 2.67245 2.07047 2.67494 2.07027 2.06961 1.58258 2.09980 2.10679 2.07479 2.05604 2.09762 2.12951 2.04290 2.21807 1.96912 1.84450 1.91476 1.91376 1.87939 1.94334 2.16578 2.16720 1.95010 1.91151 2.25640 2.11441 2.10481 2.19552 1.98286 1.89457 1.91713 1.90853 1.91986 1.90902 1.91455 2.09409 2.08361 2.10549 2.13269 2.07308 2.07741 2.18385 2.01333 2.08590 2.07288 2.07253 2.13778 2.10251 2.06474 2.11593 2.08614 2.07363 2.12341 2.08467 2.10198 2.09653 2.15059 2.04836 2.08293 2.09336 2.09632 2.09302 2.09902 2.07142 2.11271 2.10450 2.08400 2.09467 2.10054 2.08750 2.09511 2.08564 2.09855 2.09893 -0.06317 3.03346 -0.01736 -2.11712 2.06416 -2.05767 0.03337 2.13024 1.14906 -3.04309 -0.94622 -0.11114 3.04577 2.96650 -0.15977 -3.06314 0.11911 0.14267 -2.95826 1.24422 -0.80644 -2.92348 -1.90251 2.33002 0.21298 -0.03509 3.10431 3.11173 -0.03205 -3.10294 0.05471 0.03330 -3.09224 -0.00670 3.13899 -0.01188 3.11304 0.10914 -3.08196 0.67843 -2.51836 -3.03089 -0.93283 1.17108 0.09537 2.19343 -1.98585 -3.12953 0.01439 0.01438 -3.12488 0.00449 -3.14121 -3.13947 -0.00198 3.13929 -0.00096 0.00005 -3.14021 3.14017 -0.00097 0.00254 -3.13860 -3.14049 0.00139 -0.00029 3.14159 -0.00116 3.14089 3.13996 -0.00118 3.14103 -0.00102 -0.00084 3.14030 3.10552 -0.00238 0.02016 -3.08774 -3.11911 0.03057 -0.03048 3.11919 0.00165 -3.13315 3.10962 -0.02517 0.01900 -3.13064 -3.13086 0.00268 -0.01333 3.14019 3.12142 -0.00824 0.00299 3.13266 -3.13051 -0.00084 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000011 0.005518 0.001699 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.979084e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 12 13 13 14 14 15 16 17 17 18 18 19 20 21 21 22 22 23 23 24 24 25 25 26 19 11 13 10 12 9 10 11 9 12 16 15 16 11 21 27 28 13 14 29 30 15 17 18 31 19 32 20 33 20 34 22 23 24 35 25 36 26 37 26 38 39 1.9597 1.8726 1.8883 1.2519 1.2647 1.4701 1.4132 1.4129 1.4778 1.4331 1.4028 1.4104 1.3168 1.2899 1.4183 1.104 1.1018 1.5257 1.4765 1.1003 1.1014 1.433 1.419 1.4217 1.0935 1.4001 1.0938 1.4038 1.0936 1.421 1.0936 1.4234 1.4209 1.4111 1.0957 1.4095 1.0948 1.4142 1.0956 1.4155 1.0955 1.0952 -DE/DX = 0.0|-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 = 0.0001|-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 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 11 9 9 10 9 9 12 15 11 5 5 5 6 6 27 3 3 5 2 2 5 4 4 6 2 2 2 10 10 29 12 12 15 7 7 14 6 6 7 14 14 19 15 15 20 1 1 17 18 18 19 8 8 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 2 5 5 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 13 10 11 11 12 16 16 16 21 6 27 28 27 28 28 5 13 13 5 8 8 6 14 14 10 29 30 29 30 30 15 17 17 14 18 18 7 31 31 19 32 32 20 33 33 17 20 20 19 34 34 22 23 23 24 35 35 25 36 36 26 37 37 26 38 38 25 39 39 90.6752 120.307 120.7121 118.8815 117.8052 120.183 122.0112 117.0511 127.0965 112.8274 105.6731 109.7051 109.6539 107.6809 111.3482 124.0945 124.1597 111.7393 109.5179 129.2832 121.1495 120.6001 125.7912 113.6085 108.553 109.843 109.3653 109.9879 109.3799 109.6906 119.9842 119.3803 120.6354 122.1924 118.7787 119.0285 125.1261 115.3548 119.513 118.7669 118.7468 122.4863 120.4638 118.3005 121.2357 119.5276 118.8097 121.6626 119.4426 120.4361 120.1213 123.2211 117.3594 119.3453 119.9385 120.1154 119.918 120.265 118.6845 121.0488 120.5797 119.4034 120.0157 120.3507 119.607 120.0407 119.499 120.2376 120.2598 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 11 11 11 10 10 10 11 11 11 9 9 11 11 9 9 10 10 12 12 12 16 16 16 9 9 16 16 9 9 12 12 16 16 15 15 21 21 11 11 3 3 3 5 5 5 4 4 6 6 12 12 17 17 12 12 15 15 7 7 14 14 14 14 32 32 15 15 33 33 1 1 17 17 8 8 23 23 8 8 22 22 21 21 35 35 21 21 36 36 22 22 37 37 23 23 38 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 10 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 11 11 13 13 13 9 9 9 9 9 9 10 10 10 10 11 11 11 11 9 9 9 9 9 9 12 12 12 12 16 16 16 16 15 15 16 16 11 11 21 21 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 5 8 10 29 30 6 27 28 6 27 28 3 13 3 13 2 8 2 8 5 27 28 5 27 28 4 14 4 14 7 31 7 31 14 18 6 31 2 5 22 23 2 29 30 2 29 30 15 17 15 17 7 18 7 18 19 32 19 32 20 33 20 33 1 20 1 20 19 34 19 34 18 34 18 34 24 35 24 35 25 36 25 36 26 37 26 37 26 38 26 38 25 39 25 39 24 39 24 -3.6379 173.786 -0.9342 -121.2282 118.3391 -117.9051 1.9042 122.0434 65.7617 -174.4289 -54.2898 -6.3639 174.5287 170.0359 -9.0715 -175.4749 6.8549 8.1404 -169.5298 71.2795 -46.2088 -167.5122 -109.0067 133.5049 12.2015 -2.005 177.8754 178.2869 -1.8328 -177.7933 3.1168 1.908 -177.1818 -0.3735 179.863 -0.688 178.3669 6.2542 -176.5831 38.8547 -144.3026 -173.7318 -53.5278 67.0041 5.375 125.5789 -113.8891 -179.3031 0.8252 0.8238 -179.0478 0.2504 -179.9867 -179.8796 -0.1167 179.8748 -0.0514 0.004 -179.9222 179.9191 -0.0538 0.148 -179.8249 -179.9362 0.0804 -0.0129 180.0038 -0.0669 179.9602 179.9051 -0.0677 179.9667 -0.0603 -0.0498 179.9231 177.9399 -0.13 1.1569 -176.913 -178.7183 1.7449 -1.7483 178.7149 0.1003 -179.5212 178.1741 -1.4475 1.0837 -179.3743 -179.3906 0.1514 -0.7765 179.9147 178.8428 -0.4661 0.184 179.4927 -179.356 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 416.18719999999973 AuxInfo=1/0/N:26,24,25,22,23,20,18,17,13,16,9,19,21,14,15,10,12,11,1,7,8,6,5,3,4,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.2,24.1,25.1/rA:39BrSO1O1NNN2N2CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s5s6;s3s5;s2s5s8;s4s6;s2s10;s12;s7s14;s6s7;s14;s15;s1s17;s18s19;s8;s21;s21;s22;s23;s24s25;s9;s9;s13;s13;s16;s17;s18;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.156806 0.000000 7.827506 3.848060 0.000000 5.453728 5.691763 2.763337 0.000000 8.391025 2.598204 2.341281 3.421992 0.000000 6.558778 4.711571 3.530851 2.331235 2.400240 0.000000 6.101498 6.089814 5.719572 4.093603 4.395197 2.377726 0.000000 9.795247 2.648358 4.692436 5.435448 2.385176 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5.813596 6.050511 6.939975 7.057406 4.033602 5.205289 4.503169 6.456240 5.907997 6.761060 1.821597 0.000000 10.367545 2.487280 2.766475 5.185914 3.202052 5.574508 7.745106 4.661582 4.526537 2.164676 3.435449 5.810317 1.100252 7.146781 7.973308 6.640294 7.830435 9.291126 9.148825 9.821136 5.524762 5.757530 6.605153 6.965924 7.673029 7.837263 4.582453 5.026749 0.000000 8.843868 2.481514 2.835681 4.137039 3.120488 5.038066 7.090943 4.673522 4.407910 2.157772 3.407507 4.876573 1.101406 6.057143 7.033527 6.187622 6.514376 8.242045 7.789264 8.579822 5.544008 5.523817 6.839473 6.787348 7.887640 7.871914 4.488667 5.207228 1.800076 0.000000 7.999967 5.424683 5.486282 4.458958 3.548968 2.115936 2.085296 2.812973 2.630692 4.909723 3.574875 3.431061 5.912891 3.864969 3.332842 1.093499 5.283655 4.518261 6.062672 5.763094 3.633383 4.745873 3.848109 5.775450 5.072509 5.924124 3.522528 2.206634 6.681420 6.504493 0.000000 3.055281 6.963996 5.752086 2.598061 5.477178 4.099254 4.654385 6.570227 5.111698 5.715441 6.162256 2.689458 6.467017 2.168621 3.458634 4.836557 1.093761 3.939603 2.191214 3.466600 7.516245 7.653717 8.596429 8.833414 9.663130 9.777254 5.038843 6.058896 7.459688 6.056435 5.904111 0.000000 5.104258 8.489608 8.605432 5.841046 7.035674 4.799934 2.633356 6.488622 6.241252 8.138420 7.063037 4.682553 8.967539 3.443245 2.165902 3.942282 3.939492 1.093566 3.441683 2.181421 6.825546 7.141521 7.208440 7.808003 7.879433 8.166571 6.799825 6.460711 9.996428 9.044328 4.651663 5.032844 0.000000 3.014522 9.581604 9.387894 6.220231 8.245057 6.120294 4.608498 8.170875 7.584726 9.061495 8.439097 5.399060 9.800297 3.922619 3.446201 5.749824 3.447446 2.173027 2.185165 1.093630 8.606448 8.672567 9.256830 9.391723 9.941117 10.010686 7.922557 8.095182 10.875116 9.598307 6.684060 4.366283 2.524881 0.000000 8.979979 2.799125 6.178679 5.799307 4.174521 4.973922 5.510417 2.760578 5.085073 4.952246 2.908611 5.413842 4.492975 5.879136 5.909208 5.032894 6.737624 6.795493 7.501934 7.541016 2.189003 1.095717 3.450084 2.175846 3.924471 3.444195 6.033982 5.328927 5.269104 4.765301 5.046407 7.011319 7.111070 8.357063 0.000000 10.844684 5.058857 6.875893 7.015054 4.693431 4.959393 5.084808 2.615593 4.722349 5.941089 3.790536 6.252701 6.305909 6.839572 6.317392 4.331336 8.192248 7.325769 8.954562 8.587511 2.170436 3.440206 1.094789 3.918777 2.185679 3.449097 5.735434 4.014841 6.773143 7.151420 3.429506 8.729692 7.245081 9.414518 4.346074 0.000000 10.678866 4.946673 8.600481 8.207038 6.533495 7.146361 7.100289 4.664319 7.334529 7.358476 5.173105 7.680475 6.787245 7.904534 7.622395 6.856875 8.738284 8.230379 9.248389 9.024058 3.443795 2.170234 3.919685 1.095644 3.439026 2.179579 8.355234 7.364341 7.401429 7.077928 6.689280 9.149769 8.276249 9.651962 2.495679 5.014232 0.000000 12.301091 6.510724 9.131464 9.123433 6.893336 7.153054 6.789414 4.595335 7.105504 8.073661 5.730959 8.309398 8.116703 8.657672 7.956829 6.375705 9.917686 8.685402 10.474349 9.927135 3.444345 3.924736 2.170907 3.438931 1.095538 2.180955 8.160249 6.495086 8.552022 8.875972 5.587720 10.539544 8.402347 10.591546 5.019931 2.515492 4.347201 0.000000 12.234863 6.470339 9.840629 9.614582 7.612052 8.033504 7.649880 5.352710 8.146298 8.642877 6.254028 8.895421 8.311990 9.107690 8.517929 7.410513 10.155290 9.090014 10.608536 10.126769 3.936212 3.445583 3.443265 2.181585 2.183019 1.095193 9.229702 7.834164 8.811353 8.849441 6.917355 10.722914 8.874757 10.705595 4.347119 4.356476 2.513813 2.515856 0.000000 0.2321420 0.0780095 0.0674114 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= 279 280 280 280 281 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 17205 NPrTT= 87722 LenC2= 14617 LenP2D= 45178. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 295 RedAO= T EigKep= 6.15D-04 NBF= 295 NBsUse= 295 1.00D-06 EigRej= -1.00D+00 NBFU= 295 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= 278 279 279 280 280 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1472.65010959861 -1471.87088020561 0.779229393000 -1472.69035530650 -0.819475100895 -1473.09812764852 -0.407772342016 -1473.10382814808 -0.005700499561 -1473.15233950675 -0.048511358674 -1473.15386207457 -0.001522567812 -1473.15443277591 -0.000570701343 -1473.15451052040 -0.000077744491 -1473.15451899433 -0.000008473927 -1473.15452004282 -0.000001048495 -1473.15452020258 -0.000000159760 -1473.15452021144 -0.000000008857 -1473.15452021299 -0.000000001547 -1473.15452021337 -0.000000000384 -1473.15452021342 -0.000000000051 -1473.15452021342 -0.000000000002 -1473.15452021 17 1.460082207523e+03 -8.068044470176e+03 2.823699550823e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 283243 IEndB= 283243 NGot= 939524096 MDV= 939344814 LenX= 939344814 LenY= 939257348 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. 1.45726881e+00 2.87612076e-01 -1.48501290e-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 35 16 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.022150866 -0.007032351 -0.008651802 0.046402754 -0.001986782 -0.041907695 -0.022645168 -0.021536920 0.008624447 -0.000330588 -0.052044509 0.005643316 0.003372421 -0.008066677 -0.003908066 0.004597198 -0.004063710 0.005212427 -0.010201633 0.020253125 -0.004126042 -0.022272168 0.000151664 0.018227022 -0.002317224 -0.001521163 0.019383520 0.003123015 -0.004039729 -0.007015927 -0.001833306 0.018774824 0.018076819 -0.029050059 0.031092389 -0.012374693 -0.005254933 -0.008073732 -0.003573530 0.010915485 -0.006306489 0.004134600 0.005972956 0.013861186 0.001364249 0.023869809 0.004692079 0.011524542 -0.007716201 -0.010128443 -0.002708436 -0.006860692 0.013097471 -0.002911204 0.011859705 -0.005512309 0.004765256 -0.000746113 0.018083865 -0.000568187 -0.004507204 0.004097415 0.008474946 -0.006508542 0.013169483 -0.011906050 0.013299330 -0.007754219 0.010894257 -0.001007071 0.006686957 -0.006440002 0.007929425 -0.002942572 0.003975727 0.012855979 0.005874200 -0.005456752 -0.004756235 -0.005132295 -0.002846948 0.004144104 0.003397706 0.000769785 -0.000070250 -0.005635649 -0.001102906 -0.002760320 -0.002754074 -0.004315640 -0.001253007 -0.000315723 -0.002054915 0.002819659 -0.005506821 0.001210415 0.003690541 0.003312859 0.001394619 -0.004187513 0.002501564 -0.001659887 -0.006239124 0.000278377 -0.000201593 -0.002452353 -0.003931996 0.004210250 -0.000720681 0.004458997 -0.004556312 0.005505923 -0.002180085 0.002616460 0.005482947 0.002682088 -0.002216071 0.052044509 0.011974665 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1473.19330405502 -1473.19332733256 -0.000023277540 -1473.19332691302 0.000000419544 -1473.19332747278 -0.000000559762 -1473.19332751414 -0.000000041364 -1473.19332752597 -0.000000011826 -1473.19332752671 -0.000000000738 -1473.19332752675 -0.000000000040 -1473.19332752673 0.000000000014 -1473.19332753 9 1.458232526234e+03 -8.035909830639e+03 2.808831735345e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 283243 IEndB= 283243 NGot= 939524096 MDV= 939344814 LenX= 939344814 LenY= 939257348 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 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 -88.124263 -18.776719 -18.759724 -14.085167 -14.083941 -14.023395 -14.018851 -10.043196 -10.030246 -10.029013 -10.007054 -9.998027 -9.979393 -9.969664 -9.963978 -9.958888 -9.947407 -9.941207 -9.937717 -9.932528 -9.917492 -9.917125 -9.917024 -9.915299 -9.914577 -7.725099 -5.747929 -5.743880 -5.734303 -0.997658 -0.980747 -0.937643 -0.920387 -0.871250 -0.854155 -0.812505 -0.780912 -0.769524 -0.761206 -0.724071 -0.700540 -0.694743 -0.686383 -0.682480 -0.654384 -0.628029 -0.607716 -0.605930 -0.565557 -0.563609 -0.550527 -0.538653 -0.524762 -0.500328 -0.493698 -0.477652 -0.458823 -0.452865 -0.448826 -0.443309 -0.431741 -0.427440 -0.417295 -0.414027 -0.411121 -0.406678 -0.401834 -0.399157 -0.388726 -0.384868 -0.376914 -0.373264 -0.357819 -0.354486 -0.346657 -0.345117 -0.343759 -0.341950 -0.334023 -0.328125 -0.315471 -0.300748 -0.277586 -0.263578 -0.260786 -0.255389 -0.251799 -0.244474 -0.236968 -0.236382 -0.235975 -0.231250 -0.218664 -0.206766 -0.097120 -0.089300 -0.084975 -0.055620 -0.053192 -0.050728 -0.035926 -0.033201 -0.015043 -0.002619 0.000062 0.042245 0.050677 0.053702 0.069717 0.072557 0.080414 0.089888 0.092480 0.097283 0.099487 0.103022 0.112095 0.122808 0.124311 0.132743 0.133951 0.135118 0.143025 0.147632 0.148351 0.151838 0.166228 0.168529 0.175251 0.177126 0.184313 0.202093 0.204551 0.208923 0.218243 0.225332 0.227969 0.233951 0.247766 0.252277 0.253321 0.256251 0.258776 0.264476 0.270508 0.273252 0.280413 0.285717 0.290045 0.291867 0.298530 0.300076 0.309458 0.317866 0.321326 0.327647 0.331951 0.333727 0.337240 0.344066 0.347661 0.349092 0.350175 0.359029 0.364602 0.366447 0.372587 0.377932 0.379379 0.381444 0.387858 0.389029 0.393261 0.394884 0.401023 0.405836 0.414163 0.419324 0.426960 0.428516 0.438462 0.441911 0.450212 0.452221 0.456948 0.468457 0.474776 0.480268 0.483278 0.493322 0.508075 0.511865 0.524251 0.538151 0.549269 0.558109 0.560300 0.579532 0.590201 0.593538 0.596583 0.605605 0.608178 0.616294 0.622189 0.631981 0.641708 0.647523 0.657502 0.660467 0.679624 0.686945 0.697640 0.728373 0.737043 0.739127 0.751160 0.778887 0.786220 0.793618 0.818784 0.826832 0.838339 0.847689 0.851612 0.874481 0.880140 0.891419 0.902329 0.916517 0.921730 0.925564 0.937511 0.950461 0.957447 0.967905 0.973180 0.975726 1.002297 1.013048 1.030748 1.034480 1.069240 1.085820 1.103487 1.115378 1.129155 1.136557 1.151147 1.160609 1.172225 1.221278 1.225114 1.240533 1.263964 1.294911 1.311566 1.376012 1.407280 1.433241 1.469282 1.504271 1.560069 1.680950 1.729867 5.103557 5.120117 5.223290 7.403598 7.604608 22.265594 22.284898 22.379856 22.418393 22.448889 22.474932 22.509393 22.528412 22.545537 22.548484 22.569066 22.592304 22.622313 22.654958 22.660987 22.680036 22.756216 22.759944 31.463467 31.471359 31.523735 31.556453 41.524725 41.555647 191.658376 121.096027 29.116857 29.117051 22.044157 22.044297 22.044435 22.045286 15.957250 15.957299 15.955479 15.958395 15.955508 15.957040 15.954082 15.954604 15.956719 15.951932 15.954946 15.953385 15.954097 15.955575 15.954845 15.956295 15.954785 15.956258 18.392959 17.454126 17.459542 17.473402 2.328308 2.359368 2.208258 2.076583 2.003666 2.028226 1.458199 1.574941 1.771092 1.032028 1.637870 1.740596 1.541350 1.621936 1.805827 1.978889 1.694744 1.723029 1.651109 1.588424 1.541336 1.626545 1.662270 1.364897 1.389647 1.397693 1.398183 1.461534 1.309461 1.344019 1.268197 1.531467 1.417399 1.398458 1.386936 1.446710 1.308428 1.377513 1.355983 2.000861 1.249887 2.197262 1.359250 1.285350 1.472405 1.493998 1.413778 1.407611 1.904209 1.299676 1.409087 1.403465 1.203525 1.535933 0.763662 1.451691 1.419336 1.805197 2.151177 1.559065 1.704958 1.875406 2.318576 1.522643 1.610502 1.734858 1.731877 1.798149 1.489055 1.582515 1.864528 2.013055 1.845041 1.972346 2.165835 1.945657 0.301476 0.285470 0.361677 1.642624 1.475232 1.633708 1.742129 1.454195 1.571493 1.503360 1.858532 1.654257 1.642633 1.396898 1.507187 1.224586 1.563698 1.593045 1.600569 1.553670 1.469913 1.429700 1.462680 1.666226 1.414000 1.361322 1.710692 1.964318 0.969522 1.289230 1.884854 1.551558 1.507346 1.573456 1.806123 1.391777 1.423820 1.772500 1.437867 1.387630 1.610446 1.410956 1.637895 2.047320 1.734942 1.426948 1.767416 1.694768 1.390710 1.689557 1.663306 1.988298 2.017103 1.717435 1.667993 1.685165 1.862261 1.846157 1.580831 1.732557 1.667228 1.563410 1.754754 1.597125 1.794228 1.723177 1.872341 1.977197 1.776749 1.929818 2.098651 1.827950 1.837046 1.996271 2.354311 2.327736 2.213438 1.621622 1.901288 1.728593 2.427271 2.621232 2.058547 1.849978 2.300585 2.243574 2.915502 2.543833 2.258256 2.275147 2.250402 2.276299 2.403004 2.208263 2.436111 2.866361 2.826527 2.468273 2.670947 2.172783 2.347646 2.094648 2.098433 2.302195 2.320610 2.216206 2.563197 2.284773 2.538450 2.196752 2.438914 2.548365 2.566603 2.555579 2.425562 2.508876 2.625815 2.649165 2.627783 2.671111 2.762048 2.889748 2.827782 2.870011 2.929516 2.911787 2.820876 2.999058 2.738928 2.850131 2.851191 2.945330 2.903798 2.762706 2.952790 3.039379 2.950934 2.639826 2.835909 2.936796 2.702020 2.924486 2.714765 3.038577 2.535125 2.772711 2.813603 2.695109 2.701850 3.001406 2.732038 2.756259 4.012622 3.202322 3.855233 3.248641 3.755329 3.983873 5.057974 5.191779 13.848037 13.870920 13.867932 29.602293 3.565089 57.406838 57.407871 57.403733 57.401764 57.396601 57.405432 57.397753 57.407887 57.405573 57.401361 57.388333 57.403598 57.391762 57.397593 57.396348 57.396005 57.382060 57.381077 80.072949 80.075341 80.068895 80.068208 105.843984 105.842600 495.243380 1.458232526234D+03 PT26772.400S Fri Jun 2 16:18:30 2017 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 Br S O O N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.043861 0.361554 -0.142960 -0.197392 -0.073664 -0.108818 0.005649 -0.027509 -0.493156 0.273480 -0.277022 0.201061 -0.833981 0.106075 0.067289 -0.274745 -0.254901 -0.333652 -0.270342 -0.147435 0.261790 -0.360607 -0.366293 -0.207246 -0.207105 -0.250627 0.300506 0.273814 0.312359 0.314839 0.280899 0.290594 0.270173 0.257745 0.253051 0.250303 0.234579 0.233834 0.234001 0.00000 -14.02339 -14.01885 -10.04320 -10.03025 -10.02901 -10.00705 -9.99803 -9.97939 -9.96966 -9.96398 -9.95889 -9.94741 -9.94121 -9.93772 -9.93253 -9.91749 -9.91712 -9.91702 -9.91530 -9.91458 -7.72510 -5.74793 -5.74388 -5.73430 -0.99766 -0.98075 -0.93764 -0.92039 -0.87125 -0.85415 -0.81250 -0.78091 -0.76952 -0.76121 -0.72407 -0.70054 -0.69474 -0.68638 -0.68248 -0.65438 -0.62803 -0.60772 -0.60593 -0.56556 -0.56361 -0.55053 -0.53865 -0.52476 -0.50033 -0.49370 -0.47765 -0.45882 -0.45286 -0.44883 -0.44331 -0.43174 -0.42744 -0.41730 -0.41403 -0.41112 -0.40668 -0.40183 -0.39916 -0.38873 -0.38487 -0.37691 -0.37326 -0.35782 -0.35449 -0.34666 -0.34512 -0.34376 -0.34195 -0.33402 -0.32812 -0.31547 -0.30075 -0.27759 -0.26358 -0.26079 -0.25539 -0.25180 -0.24447 -0.23697 -0.23638 -0.23597 -0.23125 -0.21866 -0.20677 -0.09712 -0.08930 -0.08498 -0.05562 -0.05319 -0.05073 -0.03593 -0.03320 -0.01504 -0.00262 0.00006 0.04224 0.05068 0.05370 0.06972 0.07256 0.08041 0.08989 0.09248 0.09728 0.09949 0.10302 0.11210 0.12281 0.12431 0.13274 0.13395 0.13512 0.14303 0.14763 0.14835 0.15184 0.16623 0.16853 0.17525 0.17713 0.18431 0.20209 0.20455 0.20892 0.21824 0.22533 0.22797 0.23395 0.24777 0.25228 0.25332 0.25625 0.25878 0.26448 0.27051 0.27325 0.28041 0.28572 0.29004 0.29187 0.29853 0.30008 0.30946 0.31787 0.32133 0.32765 0.33195 0.33373 0.33724 0.34407 0.34766 0.34909 0.35018 0.35903 0.36460 0.36645 0.37259 0.37793 0.37938 0.38144 0.38786 0.38903 0.39326 0.39488 0.40102 0.40584 0.41416 0.41932 0.42696 0.42852 0.43846 0.44191 0.45021 0.45222 0.45695 0.46846 0.47478 0.48027 0.48328 0.49332 0.50807 0.51186 0.52425 0.53815 0.54927 0.55811 0.56030 0.57953 0.59020 0.59354 0.59658 0.60561 0.60818 0.61629 0.62219 0.63198 0.64171 0.64752 0.65750 0.66047 0.67962 0.68695 0.69764 0.72837 0.73704 0.73913 0.75116 0.77889 0.78622 0.79362 0.81878 0.82683 0.83834 0.84769 0.85161 0.87448 0.88014 0.89142 0.90233 0.91652 0.92173 0.92556 0.93751 0.95046 0.95745 0.96791 0.97318 0.97573 1.00230 1.01305 1.03075 1.03448 1.06924 1.08582 1.10349 1.11538 1.12916 1.13656 1.15115 1.16061 1.17222 1.22128 1.22511 1.24053 1.26396 1.29491 1.31157 1.37601 1.40728 1.43324 1.46928 1.50427 1.56007 1.68095 1.72987 5.10356 5.12012 5.22329 7.40360 7.60461 22.26559 22.28490 22.37986 22.41839 22.44889 22.47493 22.50939 22.52841 22.54554 22.54848 22.56907 22.59230 22.62231 22.65496 22.66099 22.68004 22.75622 22.75994 31.46347 31.47136 31.52374 31.55645 41.52472 41.55565 191.65838 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 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-0.23924 0.60996 -0.34976 0.31526 0.12056 -0.20161 -0.24949 0.29122 0.55137 0.31134 -0.00022 0.37378 -0.43699 0.48845 0.20818 -0.24307 -0.91871 -0.04463 -0.25682 -0.30885 0.46651 -0.95358 0.30450 0.06869 -0.89951 -0.81874 -1.83235 0.41061 0.51554 -0.03453 -0.17436 -0.17818 0.41230 0.67032 0.23715 0.08563 -0.04876 0.05748 -0.04778 0.13116 0.20451 0.14071 0.20411 -0.02032 -0.07239 0.06569 0.01224 0.29850 0.03848 -0.02683 0.11545 -0.02115 0.09899 -0.15978 -0.53816 1.02110 0.74147 0.59243 1.21614 0.97807 -1.14168 -1.32259 -1.75503 -0.95748 1.46378 0.52002 -0.06730 1.03450 0.13070 0.78923 0.17322 0.26009 0.25181 -0.30621 -0.02047 -0.02598 0.08035 -0.24082 -0.07690 0.00831 0.00333 0.06583 0.24317 0.09413 0.16323 0.18423 0.20395 -0.08107 -0.29925 -0.04786 -0.26244 -0.19797 -0.09812 0.10883 0.61389 0.79586 0.05512 -0.99949 0.36296 -0.18484 0.15280 0.00112 -0.26100 0.30157 -0.44942 -2.46749 0.31543 -0.19897 -0.92680 0.66348 -0.49119 0.66369 -0.25154 2.94741 1.05420 0.14888 0.18815 0.01507 -0.00132 0.07227 -1.73165 -1.39846 0.72503 0.09630 -0.00470 -0.00890 0.00817 0.00438 -0.03022 0.01046 -0.03454 -0.05933 0.01958 0.00396 0.00935 0.00020 0.03291 0.14614 -0.00028 -0.00367 -0.00645 0.00476 0.00714 -0.00176 -0.00495 0.00027 0.00206 -0.04337 -0.00236 0.00306 -0.02147 -0.03746 -0.00099 -0.00065 -0.00599 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.21474 0.78694 1.06351 1.37574 1.21833 0.29259 0.53711 0.42980 0.01210 0.02687 0.01580 0.74110 1.22726 0.97888 1.00677 1.09387 0.85022 1.80313 1.79253 1.79829 0.21007 0.21174 0.21082 0.76037 0.62419 0.69766 0.72575 0.43214 0.60494 1.13255 0.85911 0.97972 0.85971 1.04847 1.14181 1.17855 0.30642 0.31449 0.37463 1.13252 0.85916 0.97328 0.86827 1.22056 1.07092 1.08387 0.42164 0.24066 0.36704 1.15920 0.83100 0.82605 0.68891 1.04318 1.00451 1.04254 0.21547 0.08576 0.22545 1.15926 0.83092 0.83171 0.70352 1.01955 0.98015 1.07338 0.18451 0.06828 0.29364 1.15975 0.83028 0.88689 0.75614 0.91461 1.09158 0.92629 0.03693 0.19427 0.22739 1.15951 0.83055 0.86199 0.72736 0.97794 0.94029 1.07567 0.17974 -0.00235 0.28396 1.17430 0.81424 0.74078 0.67101 0.88318 0.89225 0.84914 0.16047 0.10926 0.10376 1.17455 0.81413 0.79628 0.19159 0.80251 0.82663 0.84956 0.07049 0.06786 0.07894 1.17448 0.81424 0.76867 0.50837 0.82037 0.87420 0.83356 0.15268 0.07511 0.18515 1.17449 0.81389 0.78712 0.22319 0.82040 0.89993 0.78318 0.09843 0.05346 0.13820 1.17428 0.81413 0.71859 0.83699 0.88630 0.87385 0.91513 0.19428 0.16367 0.19671 1.17430 0.81381 0.74983 0.47612 0.88352 0.89465 0.84870 0.03119 -0.10851 0.10079 1.17438 0.81388 0.76312 0.40308 0.84323 0.92855 0.80899 0.06034 -0.00752 0.15473 1.17446 0.81419 0.78751 0.41957 0.91793 0.82127 0.82032 0.12571 0.15608 0.18146 1.17436 0.81394 0.75423 0.56421 0.85964 0.94333 0.81648 0.05535 0.11338 0.16294 1.17439 0.81401 0.75723 0.54507 0.86522 0.93044 0.81537 0.07467 0.17307 0.17301 1.17452 0.81399 0.74580 0.69470 0.78450 0.94006 0.80169 0.06627 0.04932 0.17030 1.17441 0.81407 0.75889 0.52333 0.88222 0.91757 0.80656 0.08847 0.07621 0.11332 1.17439 0.81412 0.76597 0.36586 0.81432 0.83143 0.93086 0.04899 0.06680 -0.11613 1.17437 0.81408 0.75312 0.53422 0.85757 0.85263 0.90792 0.18785 0.15606 0.09948 1.17439 0.81406 0.75397 0.54790 0.84368 0.83704 0.93144 0.14246 0.14770 0.19141 1.17442 0.81414 0.75678 0.52625 0.83136 0.83298 0.93789 0.10473 0.10881 0.12675 1.17442 0.81417 0.75714 0.51704 0.84169 0.83612 0.92485 0.16086 0.13873 0.03491 1.17442 0.81418 0.75543 0.53329 0.84646 0.84962 0.90712 0.18437 0.19460 -0.01188 0.49915 0.20490 0.51001 0.23971 0.50284 0.19711 0.50148 0.18718 0.51188 0.22492 0.50538 0.20467 0.51016 0.22025 0.51148 0.23059 0.51316 0.23473 0.51389 0.24066 0.51544 0.25476 0.51568 0.25373 0.51536 0.25270 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 Br S O O N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.026481 0.230279 -0.195469 -0.237921 -0.122065 -0.144929 -0.024126 -0.034653 -0.398385 0.327457 -0.206828 0.207714 -0.773921 0.135602 0.057242 -0.218491 -0.257868 -0.322498 -0.241132 -0.155061 0.303382 -0.337299 -0.384060 -0.214102 -0.199934 -0.247594 0.295951 0.250274 0.300045 0.311346 0.263197 0.289953 0.269586 0.257932 0.252109 0.245450 0.229804 0.230595 0.231936 0.00000 1.32008095e+00 6.64427354e-01 1.55976326e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3553 1.6888 0.3965 3.7772 -167.5603 -168.5106 -156.8053 -6.9594 -1.7128 1.7909 -3.2683 -4.2185 7.4868 -6.9594 -1.7128 1.7909 123.0779 85.0046 108.6320 66.2095 71.1557 48.2673 55.3799 -16.0806 -0.0738 -1.8863 -11540.6777 -4557.1638 -1528.9894 834.0381 -106.1414 310.6096 102.5293 -168.4316 -65.4689 -2337.7565 -2099.9955 -937.6134 -13.3522 -125.6479 261.8648 0 -1473.1933275 6.15E-9 2.349E-5 -2.4298647,-3.1363599,5.5662246,-5.1741437,-1.2734164,1.3315265 C01 [X(C18H13Br1N4O2S1)] 1.3200809 0.6644274 0.1559763 @ 0.000000033 -0.000001671 -0.000002898 0.000016453 0.000034093 0.000007387 0.000024769 0.000045475 -0.000001983 -0.000000595 -0.000040417 -0.000012035 -0.000033668 0.000101857 0.000014240 -0.000003009 0.000033277 0.000005393 -0.000024545 0.000027079 -0.000018913 0.000010644 0.000043641 0.000049678 0.000049828 -0.000041739 -0.000016201 -0.000014856 -0.000119805 -0.000022154 -0.000010816 -0.000077692 -0.000042286 -0.000009343 0.000056784 0.000010724 -0.000022295 -0.000018145 0.000032452 0.000003728 -0.000034486 -0.000011676 0.000021106 0.000015854 0.000018984 0.000002235 -0.000034939 0.000005341 -0.000008444 0.000003405 -0.000006832 0.000002948 -0.000006918 0.000000115 0.000006952 0.000007341 0.000005894 -0.000009441 -0.000003566 -0.000009900 0.000005834 -0.000016520 0.000008613 0.000015779 0.000019709 -0.000019195 0.000001287 0.000009523 -0.000003255 0.000002352 -0.000015683 -0.000001174 -0.000002962 -0.000008354 -0.000004207 -0.000003350 0.000011267 0.000005276 -0.000007354 0.000005068 0.000010644 -0.000004010 0.000000254 0.000002909 -0.000000388 0.000004375 -0.000003488 0.000002281 0.000011074 -0.000003549 -0.000003251 0.000001011 -0.000002325 -0.000000136 0.000000671 0.000000095 -0.000001739 0.000001958 -0.000001482 0.000002562 0.000000159 0.000000172 -0.000006374 -0.000009459 0.000003576 -0.000000629 -0.000001036 0.000000434 -0.000000579 0.000000027 0.000000026 0.000000420 -0.000002241 0.000000973 -0.000001426 -0.000001232 0.000000630 416.18719999999973 AuxInfo=1/0/N:26,24,25,22,23,20,18,17,13,16,9,19,21,14,15,10,12,11,1,7,8,6,5,3,4,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.2,24.1,25.1/rA:39BrSO1O1NNN2N2CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s5s6;s3s5;s2s5s8;s4s6;s2s10;s12;s7s14;s6s7;s14;s15;s1s17;s18s19;s8;s21;s21;s22;s23;s24s25;s9;s9;s13;s13;s16;s17;s18;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000063282 EM64L-G09RevD.01 2-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C18H13BrN4O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 416.18719999999973 0 1 AuxInfo=1/0/N:26,24,25,22,23,20,18,17,13,16,9,19,21,14,15,10,12,11,1,7,8,6,5,3,4,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.2,24.1,25.1/rA:39BrSO1O1NNN2N2CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s5s6;s3s5;s2s5s8;s4s6;s2s10;s12;s7s14;s6s7;s14;s15;s1s17;s18s19;s8;s21;s21;s22;s23;s24s25;s9;s9;s13;s13;s16;s17;s18;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2277.inp" -scrdir="/scratch/" chk=000063282-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 000063282 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 79 32 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 31.9720718 15.9949146 15.9949146 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 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 3 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000230 0.000067 0.074424 0.022063 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.010641e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2295.6522290413 295 683 295 94 94 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 39 39 39 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 0 416.18719999999973 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8.183465 7.556110 4.316739 6.762164 4.859816 4.233186 7.215255 6.210130 7.346974 7.176314 3.775683 8.094046 2.426122 2.823064 4.988979 1.400056 2.439433 0.000000 2.922958 8.593798 8.299383 5.147597 7.172559 5.054118 3.727385 7.209644 6.510679 7.979591 7.421741 4.305530 8.754163 2.829075 2.452616 4.778772 2.463320 1.403782 1.420982 0.000000 9.657248 3.349091 5.998465 5.923007 3.707495 4.335785 4.776155 1.418344 4.240723 4.856196 2.425388 5.308217 4.883070 5.906165 5.655021 4.065941 7.094876 6.686638 7.908302 7.743942 0.000000 9.599157 3.309578 6.604736 6.342629 4.431658 5.127537 5.450441 2.499984 5.189617 5.384243 3.070194 5.813591 5.070258 6.267520 6.087808 4.950311 7.272991 6.970903 7.997756 7.876033 1.423398 0.000000 10.628431 4.597034 6.999472 7.010048 4.731115 5.126293 5.208558 2.425484 5.004675 5.938887 3.588686 6.276402 6.080492 6.796503 6.312203 4.562298 8.072614 7.261711 8.798670 8.453865 1.420888 2.455059 0.000000 10.529359 4.518886 7.993858 7.697943 5.825466 6.412924 6.397868 3.773683 6.535269 6.766132 4.448991 7.107590 6.356994 7.414099 7.074438 6.057161 8.384123 7.786392 8.964414 8.703720 2.454034 1.411146 2.824151 0.000000 11.478780 5.523930 8.319116 8.256528 6.054437 6.415606 6.202134 3.725739 6.390928 7.210956 4.818630 7.493179 7.181399 7.870487 7.275500 5.751752 9.089606 8.055965 9.690162 9.236571 2.454497 2.829209 1.409543 2.444394 0.000000 11.440124 5.498080 8.763320 8.565580 6.521895 6.978402 6.743152 4.257679 7.056159 7.574108 5.172659 7.863786 7.306985 8.152428 7.625649 6.412629 9.237276 8.304368 9.773152 9.358822 2.841019 2.453930 2.450889 1.414192 1.415520 0.000000 7.936391 4.732353 2.332602 2.589600 2.063216 2.121371 4.429602 3.894590 1.103974 2.486741 3.372706 2.683675 3.988753 4.074191 4.738597 3.288148 5.086637 6.134523 6.379426 6.839972 5.308708 6.219258 6.070502 7.586164 7.465531 8.137230 0.000000 8.721137 4.510518 3.612451 3.838208 2.113618 2.094497 3.844953 2.718419 1.101766 3.230160 2.765951 3.385573 4.459362 4.519748 4.665060 2.534347 5.813596 6.050510 6.939975 7.057405 4.033603 5.205290 4.503168 6.456241 5.907997 6.761060 1.821597 0.000000 10.367545 2.487280 2.766475 5.185914 3.202052 5.574508 7.745106 4.661582 4.526537 2.164676 3.435449 5.810317 1.100252 7.146781 7.973308 6.640294 7.830435 9.291127 9.148825 9.821136 5.524763 5.757530 6.605153 6.965924 7.673029 7.837263 4.582454 5.026749 0.000000 8.843868 2.481514 2.835680 4.137039 3.120488 5.038066 7.090943 4.673522 4.407910 2.157773 3.407508 4.876574 1.101406 6.057143 7.033528 6.187622 6.514376 8.242044 7.789264 8.579822 5.544008 5.523817 6.839472 6.787348 7.887639 7.871913 4.488667 5.207228 1.800077 0.000000 7.999966 5.424683 5.486281 4.458958 3.548968 2.115936 2.085296 2.812973 2.630691 4.909722 3.574875 3.431060 5.912891 3.864968 3.332842 1.093499 5.283655 4.518260 6.062672 5.763094 3.633383 4.745874 3.848109 5.775451 5.072509 5.924124 3.522527 2.206633 6.681419 6.504493 0.000000 3.055281 6.963996 5.752086 2.598062 5.477178 4.099254 4.654385 6.570227 5.111698 5.715442 6.162256 2.689458 6.467018 2.168621 3.458634 4.836557 1.093761 3.939603 2.191214 3.466600 7.516245 7.653718 8.596429 8.833415 9.663131 9.777254 5.038842 6.058896 7.459688 6.056435 5.904111 0.000000 5.104258 8.489607 8.605431 5.841047 7.035673 4.799933 2.633355 6.488622 6.241252 8.138419 7.063037 4.682553 8.967539 3.443245 2.165901 3.942282 3.939492 1.093566 3.441683 2.181422 6.825545 7.141522 7.208440 7.808004 7.879433 8.166570 6.799825 6.460711 9.996428 9.044328 4.651663 5.032845 0.000000 3.014523 9.581604 9.387894 6.220231 8.245057 6.120294 4.608498 8.170875 7.584726 9.061495 8.439097 5.399060 9.800297 3.922620 3.446201 5.749824 3.447446 2.173026 2.185165 1.093631 8.606447 8.672567 9.256830 9.391723 9.941117 10.010685 7.922557 8.095182 10.875116 9.598307 6.684060 4.366283 2.524882 0.000000 8.979979 2.799125 6.178679 5.799307 4.174522 4.973921 5.510416 2.760578 5.085073 4.952245 2.908611 5.413842 4.492976 5.879136 5.909207 5.032894 6.737623 6.795493 7.501933 7.541016 2.189003 1.095716 3.450084 2.175846 3.924471 3.444194 6.033982 5.328927 5.269104 4.765302 5.046407 7.011319 7.111069 8.357062 0.000000 10.844684 5.058857 6.875893 7.015053 4.693431 4.959392 5.084807 2.615593 4.722348 5.941088 3.790535 6.252701 6.305908 6.839572 6.317392 4.331336 8.192248 7.325769 8.954562 8.587511 2.170436 3.440207 1.094789 3.918777 2.185679 3.449097 5.735433 4.014841 6.773143 7.151420 3.429506 8.729692 7.245080 9.414518 4.346074 0.000000 10.678866 4.946672 8.600480 8.207038 6.533496 7.146361 7.100289 4.664319 7.334529 7.358475 5.173104 7.680476 6.787245 7.904534 7.622395 6.856875 8.738284 8.230379 9.248388 9.024057 3.443794 2.170233 3.919685 1.095643 3.439026 2.179579 8.355234 7.364341 7.401430 7.077928 6.689280 9.149769 8.276249 9.651962 2.495678 5.014233 0.000000 12.301090 6.510724 9.131463 9.123433 6.893337 7.153054 6.789413 4.595335 7.105503 8.073660 5.730958 8.309398 8.116704 8.657672 7.956829 6.375704 9.917686 8.685402 10.474349 9.927135 3.444345 3.924737 2.170907 3.438932 1.095538 2.180956 8.160249 6.495086 8.552022 8.875972 5.587720 10.539544 8.402347 10.591545 5.019931 2.515492 4.347202 0.000000 12.234862 6.470339 9.840628 9.614582 7.612053 8.033504 7.649879 5.352710 8.146298 8.642876 6.254028 8.895421 8.311990 9.107690 8.517929 7.410512 10.155289 9.090014 10.608536 10.126769 3.936212 3.445583 3.443266 2.181585 2.183018 1.095193 9.229702 7.834164 8.811353 8.849441 6.917355 10.722914 8.874756 10.705594 4.347118 4.356476 2.513813 2.515856 0.000000 C18H13BrN4O2S 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 0 416.18719999999973 AuxInfo=1/0/N:26,24,25,22,23,20,18,17,13,16,9,19,21,14,15,10,12,11,1,7,8,6,5,3,4,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.2,24.1,25.1/rA:39BrSO1O1NNN2N2CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s5s6;s3s5;s2s5s8;s4s6;s2s10;s12;s7s14;s6s7;s14;s15;s1s17;s18s19;s8;s21;s21;s22;s23;s24s25;s9;s9;s13;s13;s16;s17;s18;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2321421 0.0780095 0.0674114 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= 17205 NPrTT= 87722 LenC2= 14617 LenP2D= 45178. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 295 RedAO= T EigKep= 6.15D-04 NBF= 295 NBsUse= 295 1.00D-06 EigRej= -1.00D+00 NBFU= 295 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= 278 279 279 279 280 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1472.71539170471 -1471.57669381370 1.138697891005 -1472.48629540797 -0.909601594265 -1473.12108944759 -0.634794039624 -1473.10381106152 0.017278386076 -1473.17176224949 -0.067951187972 -1473.19234360535 -0.020581355865 -1473.19318308517 -0.000839479812 -1473.19331815261 -0.000135067440 -1473.19335297147 -0.000034818866 -1473.19335640027 -0.000003428803 -1473.19335669183 -0.000000291552 -1473.19335676528 -0.000000073457 -1473.19335677844 -0.000000013157 -1473.19335677987 -0.000000001434 -1473.19335677990 -0.000000000029 -1473.19335677997 -0.000000000067 -1473.19335678 17 1.458232326842e+03 -8.035909585493e+03 2.808831672829e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 283723 IEndB= 283723 NGot= 939524096 MDV= 939344334 LenX= 939344334 LenY= 939256868 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523407 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= 740000000 NMat= 120 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= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 118 vectors produced by pass 0 Test12= 1.89D-14 1.00D-09 XBig12= 8.61D+02 1.22D+01. AX will form 118 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.89D-14 1.00D-09 XBig12= 3.48D+02 3.45D+00. 117 vectors produced by pass 2 Test12= 1.89D-14 1.00D-09 XBig12= 1.52D+00 2.05D-01. 117 vectors produced by pass 3 Test12= 1.89D-14 1.00D-09 XBig12= 2.05D-03 5.12D-03. 109 vectors produced by pass 4 Test12= 1.89D-14 1.00D-09 XBig12= 5.47D-07 6.69D-05. 25 vectors produced by pass 5 Test12= 1.89D-14 1.00D-09 XBig12= 6.15D-11 1.00D-06. 3 vectors produced by pass 6 Test12= 1.89D-14 1.00D-09 XBig12= 8.47D-15 1.22D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 606 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 274.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 312.593 29.048 313.386 -29.541 -16.561 197.721 506.880 73.950 693.029 -82.601 -65.486 417.495 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6605.700S Fri Jun 2 16:46:13 2017 -88.12427 -18.77672 -18.75972 -14.08517 -14.08395 -14.02339 -14.01885 -10.04319 -10.03025 -10.02902 -10.00705 -9.99803 -9.97939 -9.96966 -9.96397 -9.95889 -9.94740 -9.94121 -9.93772 -9.93253 -9.91750 -9.91714 -9.91703 -9.91531 -9.91458 -7.72511 -5.74793 -5.74389 -5.73431 -0.99766 -0.98075 -0.93764 -0.92039 -0.87125 -0.85415 -0.81250 -0.78091 -0.76952 -0.76120 -0.72407 -0.70054 -0.69474 -0.68639 -0.68248 -0.65439 -0.62803 -0.60772 -0.60593 -0.56555 -0.56361 -0.55053 -0.53865 -0.52476 -0.50033 -0.49370 -0.47765 -0.45882 -0.45286 -0.44883 -0.44330 -0.43174 -0.42744 -0.41730 -0.41403 -0.41112 -0.40668 -0.40184 -0.39916 -0.38873 -0.38487 -0.37691 -0.37327 -0.35782 -0.35449 -0.34665 -0.34511 -0.34375 -0.34195 -0.33403 -0.32813 -0.31548 -0.30074 -0.27759 -0.26355 -0.26078 -0.25538 -0.25180 -0.24448 -0.23698 -0.23639 -0.23598 -0.23125 -0.21866 -0.20677 -0.09711 -0.08930 -0.08498 -0.05561 -0.05319 -0.05073 -0.03592 -0.03320 -0.01505 -0.00262 0.00006 0.04224 0.05061 0.05373 0.06972 0.07256 0.08041 0.08989 0.09248 0.09728 0.09948 0.10301 0.11209 0.12280 0.12431 0.13273 0.13395 0.13511 0.14303 0.14763 0.14834 0.15184 0.16622 0.16853 0.17522 0.17711 0.18431 0.20210 0.20454 0.20886 0.21814 0.22533 0.22795 0.23394 0.24776 0.25227 0.25334 0.25623 0.25877 0.26446 0.27047 0.27321 0.28037 0.28571 0.28999 0.29185 0.29852 0.30008 0.30944 0.31790 0.32132 0.32760 0.33196 0.33374 0.33721 0.34402 0.34764 0.34907 0.35015 0.35900 0.36457 0.36645 0.37259 0.37786 0.37935 0.38139 0.38783 0.38900 0.39322 0.39489 0.40098 0.40581 0.41412 0.41927 0.42695 0.42851 0.43847 0.44192 0.45024 0.45225 0.45697 0.46843 0.47475 0.48022 0.48325 0.49330 0.50806 0.51186 0.52422 0.53814 0.54921 0.55808 0.56031 0.57954 0.59019 0.59354 0.59659 0.60559 0.60816 0.61629 0.62223 0.63199 0.64166 0.64750 0.65750 0.66048 0.67961 0.68693 0.69758 0.72838 0.73704 0.73914 0.75116 0.77888 0.78622 0.79359 0.81877 0.82679 0.83833 0.84771 0.85162 0.87445 0.88014 0.89141 0.90231 0.91650 0.92174 0.92554 0.93751 0.95045 0.95742 0.96789 0.97314 0.97573 1.00225 1.01303 1.03066 1.03444 1.06923 1.08580 1.10347 1.11537 1.12916 1.13657 1.15112 1.16058 1.17223 1.22124 1.22511 1.24052 1.26392 1.29489 1.31154 1.37603 1.40727 1.43326 1.46928 1.50427 1.56001 1.68094 1.72985 5.10354 5.12011 5.22328 7.40358 7.60470 22.26559 22.28489 22.37985 22.41839 22.44889 22.47493 22.50940 22.52840 22.54553 22.54848 22.56907 22.59230 22.62230 22.65496 22.66097 22.68004 22.75622 22.75993 31.46347 31.47135 31.52374 31.55646 41.52472 41.55565 191.65837 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 Br S O O N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.026522 0.230477 -0.195446 -0.237863 -0.122008 -0.144973 -0.024122 -0.034646 -0.398237 0.327403 -0.207127 0.207459 -0.773887 0.135601 0.057297 -0.218343 -0.257990 -0.322604 -0.241099 -0.154996 0.303414 -0.337308 -0.384072 -0.214059 -0.199866 -0.247649 0.295960 0.250235 0.300030 0.311335 0.263142 0.290049 0.269610 0.257901 0.252081 0.245440 0.229792 0.230569 0.231976 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 Br S O O N N N N C C C C C C C C C C C C C C C C C C 0.026522 0.230477 -0.195446 -0.237863 -0.122008 -0.144973 -0.024122 -0.034646 0.147958 0.327403 -0.207127 0.207459 -0.162523 0.135601 0.057297 0.044800 0.032059 -0.052994 -0.241099 0.102905 0.303414 -0.085227 -0.138632 0.015734 0.030703 -0.015673 0.00000 -1.18678316e+00 -8.94348296e-01 2.25974942e-02 3.12593344e+02 2.90484472e+01 3.13385831e+02 -2.95414281e+01 -1.65610041e+01 1.97720775e+02 -2.2969 -0.0007 0.0012 0.0015 1.8656 3.1618 11.8916 24.2264 31.5232 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.8385 24.1689 31.5203 33.8515 56.1202 70.3070 80.2889 97.9368 109.5519 120.1592 139.5319 155.2818 180.2050 220.1742 237.4792 256.7370 280.7524 289.6278 308.6889 324.4096 356.1403 370.3398 407.4905 428.0120 440.8383 466.0479 488.6774 504.1256 509.7210 538.4818 546.9027 565.0652 571.3918 588.2529 590.0087 597.0902 601.4452 624.6616 645.6439 695.3181 695.6703 706.5353 728.9272 768.3730 773.0088 790.1794 807.1596 839.6577 842.7921 843.1086 880.8943 885.9631 899.1837 914.5871 928.7731 956.5351 971.3835 979.0129 982.8517 987.7215 991.6866 1022.5270 1054.7438 1056.7968 1080.9953 1105.8937 1126.6462 1142.7486 1159.3854 1171.3015 1181.4231 1193.2956 1218.3044 1230.6640 1236.4173 1253.3763 1287.3398 1296.4233 1312.5660 1366.6773 1375.2179 1376.8154 1388.0542 1402.3459 1409.1238 1427.6638 1439.0931 1448.4445 1451.5913 1477.6607 1542.5899 1561.9701 1580.7322 1601.7753 1603.6440 1612.7980 1637.6697 1683.9142 3037.3672 3051.3583 3105.2580 3126.1011 3128.6047 3135.6157 3147.9340 3157.4041 3162.0880 3166.3436 3170.5314 3171.0037 3181.7644 9.1274 4.4434 6.4035 8.1451 9.5868 9.3822 6.7979 7.1979 3.9329 4.9545 8.8762 6.7409 7.7956 6.0976 9.9301 8.1679 6.6691 5.7421 6.7473 6.6305 3.0110 5.5513 2.9078 3.2532 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