Gaussian 09 GINC-KIMIK2033 CBGUSER 000270853 EM64L-G09RevD.01 16-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 374.0628999999998 0 1 AuxInfo=1/0/N:16,23,15,20,19,14,13,18,21,22,17,12,1,10,11,9,8,7,5,4,3,6,2/CRV:2.3,4.3,5.3,8.3,9.3,10.3,11.3,16.2,17.2,22.1/rA:37BrOOOOO1NN2N2NNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;s2s7;s3s12;s4s13;s2s14;s5s15;s7s8;s1s7;s17;s18s19;s9s10s19;s6s11s20;s8s9;s12;s13;s14;s15;s16;s16;s3;s4;s5;s23;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29997.inp" -scrdir="/scratch/" chk=000270853.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000270853 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 79 16 16 16 16 16 14 14 14 14 14 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 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19 20 23 18 12 15 13 30 14 31 16 32 22 12 17 18 17 23 21 23 21 34 35 22 36 37 13 24 14 25 15 26 16 27 28 29 19 20 20 21 22 33 1.8416 1.4183 1.4582 1.4278 0.9839 1.4228 1.0023 1.45 0.9772 1.2288 1.4973 1.4136 1.4049 1.3734 1.3604 1.3849 1.3645 1.3654 1.0272 1.0105 1.3938 1.0052 1.0128 1.556 1.1251 1.5509 1.1124 1.5492 1.1126 1.5307 1.1134 1.1053 1.1052 1.4421 1.3854 1.4341 1.4322 1.4727 1.1036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 13 14 16 12 12 17 17 21 21 21 34 22 22 36 2 2 2 7 7 13 3 3 3 12 12 14 4 4 4 13 13 15 2 2 2 14 14 16 5 5 5 15 15 28 7 7 8 1 1 7 17 17 20 18 18 19 9 9 10 6 6 11 8 8 9 2 3 4 5 7 7 7 8 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 15 30 31 32 17 18 18 23 23 34 35 35 36 37 37 7 13 24 13 24 24 12 14 25 14 25 25 13 15 26 15 26 26 14 16 27 16 27 27 15 28 29 28 29 29 8 19 19 7 20 20 20 21 21 19 22 22 10 19 19 11 20 20 9 33 33 111.8187 110.014 110.7053 109.8844 130.2501 123.0047 106.4567 114.5672 118.4081 120.4109 119.8453 117.7711 124.0147 117.8025 115.1695 110.5025 108.1401 104.7066 111.3544 108.7037 113.2327 104.2222 110.9161 110.3777 105.1868 114.644 111.201 105.5714 114.5425 107.8559 105.0542 111.7293 111.9448 106.4145 108.873 102.7646 114.0669 112.8503 111.0605 103.4112 108.8631 110.3089 112.7437 111.379 109.9335 128.5663 107.9148 123.5131 118.1033 130.1074 111.7878 107.5767 116.829 135.5802 106.2387 125.9594 127.7856 117.5131 119.3213 123.1496 118.8585 124.5239 116.5777 127.2825 116.6942 116.0215 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 12 12 12 30 30 30 31 31 31 32 32 32 17 17 17 18 18 18 12 12 18 18 12 12 17 17 23 23 17 17 23 23 21 21 34 34 35 35 36 36 37 37 2 2 2 7 7 7 24 24 24 3 3 3 12 12 12 25 25 25 4 4 4 13 13 13 26 26 26 2 2 2 14 14 14 27 27 27 7 7 8 8 1 1 7 7 17 17 21 21 17 17 20 20 18 18 19 19 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 12 12 12 15 15 15 13 13 13 14 14 14 16 16 16 12 12 12 12 12 12 17 17 17 17 18 18 18 18 17 17 23 23 21 21 23 23 21 21 21 21 22 22 22 22 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 7 13 24 14 16 27 12 14 25 13 15 26 15 28 29 2 13 24 2 13 24 8 19 8 19 1 20 1 20 7 19 9 33 10 19 8 33 9 19 9 19 6 20 6 20 3 14 25 3 14 25 3 14 25 4 15 26 4 15 26 4 15 26 2 16 27 2 16 27 2 16 27 5 28 29 5 28 29 5 28 29 20 21 20 21 19 22 19 22 18 22 18 22 9 10 9 10 6 11 6 11 112.0841 -10.0299 -131.0373 17.9492 -105.4172 136.7535 -173.3954 73.8876 -49.8205 -153.2484 -38.1829 87.1776 173.5295 -66.3733 54.3308 -7.2272 112.9782 -121.6047 165.7334 -74.0613 51.3559 -7.8466 173.0187 178.3054 -0.8294 5.0205 -174.5834 179.4235 -0.1804 178.5579 -2.4296 0.0715 -179.4201 178.6465 0.0533 1.1022 -179.4034 169.6566 -11.8084 5.9876 -175.4774 -161.2727 20.9205 -1.8966 -179.7034 -118.796 -2.0257 120.441 119.6144 -123.6153 -1.1486 -3.2419 113.5284 -124.0049 -114.2666 124.3026 2.7157 133.6302 12.1994 -109.3875 8.9688 -112.4621 125.9511 -133.5012 -13.442 114.5309 -18.135 101.9242 -130.1029 103.311 -136.6298 -8.657 -172.9227 69.6675 -54.4643 68.4081 -49.0017 -173.1335 -60.4743 -177.884 57.9841 1.5075 -177.3401 -177.6811 3.4714 -178.4322 0.1917 1.1109 179.7348 -1.5835 179.8259 176.9472 -1.6435 -2.1352 179.3551 179.4346 0.9249 -154.9629 22.7056 23.3653 -158.9661 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 222 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 37 37 37 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= 13695 NPrTT= 70261 LenC2= 12061 LenP2D= 38673. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 259 RedAO= T EigKep= 8.85D-04 NBF= 259 NBsUse= 259 1.00D-06 EigRej= -1.00D+00 NBFU= 259 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00103 0.00428 0.00764 0.00891 0.00988 0.01111 0.01169 0.01208 0.01515 0.01622 0.01675 0.01773 0.01834 0.01889 0.01969 0.02020 0.02075 0.02139 0.02157 0.02168 0.02265 0.02918 0.03194 0.03662 0.04126 0.04506 0.05066 0.05333 0.05733 0.05759 0.06052 0.06104 0.06368 0.06491 0.07226 0.07754 0.08443 0.08872 0.10588 0.11206 0.13230 0.13956 0.14523 0.15804 0.15965 0.15996 0.16009 0.16036 0.16242 0.16493 0.17359 0.19044 0.19884 0.20602 0.21448 0.22887 0.23268 0.24667 0.24732 0.24866 0.24928 0.25013 0.25170 0.25717 0.26702 0.27013 0.28484 0.30366 0.31183 0.31718 0.32211 0.32268 0.32401 0.33056 0.33233 0.33285 0.33521 0.35385 0.36096 0.37661 0.37942 0.39071 0.39735 0.39999 0.41221 0.42010 0.42698 0.43419 0.44100 0.45520 0.45882 0.46201 0.46469 0.46679 0.48718 0.49390 0.49869 0.50190 0.50832 0.51054 0.51938 0.52091 0.53010 0.82419 1.09245 RFO step: Lambda=-2.02932199D-06. 1 2 3 0.00226562 0.00000410 0.00000000 0.00000668 0.00000639 0.00000639 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 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 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 3.65738 2.81080 2.82349 2.76039 1.87193 2.74402 1.90002 2.81661 1.86662 2.42543 2.76898 2.66339 2.65342 2.58326 2.57915 2.61498 2.56406 2.56460 1.96600 1.92577 2.60036 1.92547 1.92688 2.91179 2.08476 2.92778 2.08646 2.93614 2.09503 2.90916 2.08428 2.09062 2.08976 2.69062 2.65944 2.76845 2.73527 2.81170 2.06869 1.90428 1.88464 1.89033 1.92251 2.20628 2.20450 1.87087 1.96509 2.07275 2.05768 2.05370 2.17180 2.15438 2.03612 2.09268 1.91558 1.86565 1.89209 2.03091 1.86750 1.88840 1.87308 1.97960 1.95106 1.79279 1.95179 1.90991 1.94670 2.03412 1.88658 1.80027 1.88267 1.90778 1.82803 1.89199 1.86547 1.99904 1.95525 1.91627 1.84269 1.94716 1.92532 1.92639 1.90509 1.91577 2.17650 1.89535 2.21133 2.07804 2.26077 1.94437 1.88198 2.00700 2.39421 1.83208 2.26765 2.18345 2.04469 2.08127 2.15723 2.06809 2.12604 2.08905 2.22888 2.02965 2.02465 2.33439 0.11738 -1.91466 0.28437 -1.85695 2.36166 3.10962 1.14207 -1.02743 -2.01790 0.04280 2.19842 3.10719 -1.08298 1.05117 -1.29330 0.82739 2.94034 1.78125 -2.38125 -0.26829 -0.04207 3.09847 -3.12712 0.01341 0.04446 -3.10002 3.12959 -0.01489 -3.13184 0.01100 -0.00691 3.13577 -3.13935 0.00255 0.00057 3.14108 -3.13910 0.00216 -0.00222 3.13905 -3.14006 0.00228 -0.00169 3.14065 -2.56016 -0.46895 1.57734 1.57613 -2.61584 -0.56956 -0.52568 1.56554 -2.67136 -1.44108 2.64570 0.62813 2.82641 0.63000 -1.38757 0.75058 -1.44583 2.81979 -2.70826 -0.63803 1.55922 -0.56926 1.50098 -2.58497 1.43027 -2.78268 -0.58544 -3.13526 1.04129 -1.06571 1.11415 -0.99249 -3.09948 -1.10324 3.07331 0.96632 -0.00735 3.13422 3.13316 -0.00845 -3.13473 0.00618 0.01014 -3.13214 -0.00157 3.14067 3.14004 -0.00090 0.00097 -3.14029 -3.14065 0.00128 3.13893 -0.00343 -0.00347 3.13735 0.00003 -0.00011 0.00003 -0.00008 -0.00003 0.00035 0.00008 -0.00025 -0.00007 0.00006 0.00012 0.00002 -0.00021 0.00002 -0.00005 0.00003 0.00000 0.00002 0.00000 0.00000 -0.00007 0.00000 0.00003 -0.00006 0.00005 0.00002 -0.00003 -0.00002 0.00000 -0.00002 0.00000 0.00006 -0.00001 0.00004 0.00012 0.00017 0.00015 0.00005 0.00000 -0.00003 -0.00003 0.00011 0.00016 -0.00013 0.00010 0.00002 0.00001 0.00006 -0.00001 -0.00005 0.00006 -0.00002 0.00000 0.00002 -0.00016 0.00006 -0.00002 0.00008 0.00004 0.00001 0.00006 -0.00004 0.00003 -0.00001 -0.00001 -0.00004 -0.00009 0.00011 -0.00001 -0.00003 0.00002 0.00000 0.00001 -0.00008 0.00000 0.00008 -0.00002 0.00000 -0.00007 0.00000 0.00002 0.00002 0.00003 -0.00001 -0.00012 0.00005 0.00007 -0.00004 -0.00002 0.00006 -0.00008 -0.00010 0.00018 -0.00005 -0.00015 0.00020 -0.00012 -0.00001 0.00013 -0.00011 0.00009 0.00002 -0.00003 0.00002 0.00001 -0.00001 -0.00005 -0.00007 0.00005 -0.00001 0.00003 0.00003 0.00002 0.00007 -0.00002 -0.00006 0.00002 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 0.00007 -0.00009 -0.00009 0.00000 -0.00003 0.00003 0.00002 0.00009 0.00001 0.00000 -0.00006 -0.00006 0.00003 -0.00005 0.00007 -0.00005 0.00002 -0.00001 -0.00004 0.00008 -0.00002 0.00001 0.00000 0.00003 0.00002 0.00000 0.00000 -0.00001 0.00004 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0.00138 0.00147 0.00151 0.00161 0.00170 0.00175 -0.00117 -0.00096 0.00047 0.00069 -0.00003 0.00101 0.00041 0.00145 0.00047 -0.00051 0.00018 -0.00079 0.00038 -0.00018 0.00068 0.00012 0.00055 -0.00021 0.00178 0.00102 0.00023 0.00007 0.00032 -0.00002 0.00000 0.00075 0.00013 -0.00060 -0.00013 0.00014 0.00026 0.00007 -0.00045 -0.00006 -0.00007 0.00004 0.00005 0.00013 0.00002 -0.00003 -0.00008 0.00003 0.00006 -0.00034 0.00009 0.00018 -0.00008 -0.00024 -0.00008 -0.00013 -0.00002 0.00015 -0.00006 -0.00001 0.00016 0.00016 0.00015 -0.00006 -0.00002 -0.00013 -0.00020 0.00027 0.00105 0.00003 -0.00026 0.00008 0.00001 0.00011 0.00006 -0.00033 0.00027 -0.00008 -0.00006 0.00014 -0.00064 0.00029 0.00009 0.00002 -0.00014 0.00039 0.00085 -0.00040 0.00020 0.00013 -0.00056 -0.00023 -0.00037 0.00088 -0.00005 0.00013 -0.00048 -0.00020 -0.00018 0.00028 -0.00057 0.00014 0.00007 0.00019 -0.00063 -0.00030 0.00031 0.00016 0.00037 0.00008 -0.00013 -0.00001 0.00015 -0.00018 0.00012 0.00006 -0.00007 -0.00010 0.00018 -0.00007 -0.00006 0.00013 -0.00006 -0.00007 0.00013 0.00003 -0.00015 0.00012 -0.00009 0.00007 0.00001 -0.00198 -0.00179 -0.00245 0.00145 0.00123 0.00117 0.00069 0.00024 0.00069 0.00272 0.00323 0.00355 -0.00137 -0.00172 -0.00160 -0.00008 -0.00019 0.00023 -0.00330 -0.00341 -0.00300 -0.00188 -0.00163 0.00085 0.00109 0.00155 0.00187 -0.00117 -0.00084 -0.00085 -0.00115 0.00216 -0.00123 0.00029 -0.00012 -0.00160 0.00178 -0.00084 -0.00041 0.00031 0.00074 0.00092 0.00006 0.00029 -0.00057 0.00146 0.00145 0.00099 0.00206 0.00204 0.00159 0.00192 0.00190 0.00145 0.00133 0.00039 0.00075 0.00043 -0.00051 -0.00014 0.00112 0.00018 0.00054 -0.00065 -0.00035 0.00009 -0.00050 -0.00020 0.00023 -0.00107 -0.00076 -0.00033 -0.00141 -0.00077 -0.00121 -0.00146 -0.00082 -0.00126 -0.00183 -0.00118 -0.00162 -0.00095 -0.00052 -0.00070 -0.00026 0.00062 0.00221 0.00025 0.00185 0.00043 -0.00106 -0.00014 -0.00164 0.00093 0.00049 0.00153 0.00110 0.00001 0.00090 0.00189 0.00278 0.00066 -0.00015 0.00044 0.00001 0.00007 0.00097 0.00017 -0.00066 -0.00017 0.00029 0.00054 0.00011 -0.00042 -0.00015 -0.00011 0.00000 0.00003 0.00009 -0.00005 0.00002 -0.00023 0.00002 -0.00004 -0.00016 -0.00002 0.00011 -0.00011 -0.00024 -0.00011 -0.00027 -0.00002 0.00003 0.00008 -0.00013 0.00027 0.00012 0.00025 0.00003 -0.00001 0.00007 -0.00025 0.00032 0.00102 0.00016 -0.00032 -0.00008 0.00008 0.00012 0.00004 -0.00057 0.00054 -0.00014 -0.00013 0.00027 -0.00088 0.00015 0.00011 0.00030 -0.00059 0.00093 0.00102 -0.00049 0.00032 0.00004 -0.00032 -0.00057 -0.00090 0.00062 0.00006 0.00026 -0.00018 0.00009 -0.00028 0.00065 -0.00062 0.00028 -0.00008 0.00000 -0.00082 -0.00025 0.00051 0.00010 0.00039 0.00007 -0.00020 0.00001 0.00019 -0.00003 -0.00021 0.00024 0.00009 -0.00018 0.00009 -0.00029 0.00005 0.00024 -0.00015 -0.00004 0.00019 0.00004 -0.00044 0.00040 -0.00016 0.00006 0.00010 -0.00102 -0.00093 -0.00215 0.00063 0.00012 0.00012 0.00309 0.00269 0.00358 -0.00337 -0.00328 -0.00266 -0.00242 -0.00294 -0.00267 0.00062 0.00034 0.00129 -0.00456 -0.00484 -0.00389 -0.00373 -0.00188 0.00065 0.00250 0.00244 0.00237 -0.00191 -0.00198 -0.00008 -0.00227 0.00273 -0.00123 -0.00007 -0.00100 -0.00120 0.00275 -0.00160 -0.00062 0.00031 0.00129 0.00029 0.00016 -0.00028 -0.00041 0.00096 0.00087 0.00008 0.00178 0.00169 0.00090 0.00164 0.00155 0.00076 0.00105 0.00064 0.00049 0.00005 -0.00037 -0.00051 0.00066 0.00024 0.00010 0.00048 0.00124 0.00141 -0.00010 0.00067 0.00083 -0.00013 0.00063 0.00079 0.00016 0.00090 0.00050 -0.00010 0.00064 0.00024 -0.00021 0.00052 0.00013 -0.00212 -0.00148 -0.00023 0.00042 0.00059 0.00322 0.00066 0.00330 0.00090 -0.00157 0.00004 -0.00243 0.00131 0.00031 0.00222 0.00122 0.00055 0.00069 0.00367 0.00380 3.65804 2.81065 2.82393 2.76040 1.87201 2.74499 1.90019 2.81595 1.86645 2.42572 2.76952 2.66350 2.65300 2.58311 2.57904 2.61498 2.56410 2.56469 1.96595 1.92579 2.60013 1.92549 1.92685 2.91163 2.08474 2.92789 2.08635 2.93590 2.09492 2.90889 2.08427 2.09065 2.08984 2.69048 2.65971 2.76857 2.73553 2.81173 2.06868 1.90435 1.88439 1.89065 1.92353 2.20644 2.20418 1.87079 1.96518 2.07287 2.05772 2.05313 2.17233 2.15424 2.03599 2.09295 1.91471 1.86580 1.89220 2.03121 1.86691 1.88933 1.87409 1.97911 1.95138 1.79282 1.95147 1.90934 1.94579 2.03474 1.88664 1.80053 1.88249 1.90787 1.82775 1.89264 1.86485 1.99932 1.95517 1.91627 1.84187 1.94691 1.92583 1.92649 1.90548 1.91583 2.17630 1.89537 2.21152 2.07801 2.26057 1.94460 1.88207 2.00682 2.39430 1.83179 2.26771 2.18369 2.04454 2.08123 2.15742 2.06814 2.12560 2.08945 2.22872 2.02972 2.02474 2.33337 0.11645 -1.91681 0.28500 -1.85683 2.36178 3.11272 1.14477 -1.02384 -2.02126 0.03952 2.19576 3.10478 -1.08591 1.04850 -1.29268 0.82772 2.94163 1.77669 -2.38609 -0.27218 -0.04580 3.09659 -3.12647 0.01592 0.04690 -3.09765 3.12768 -0.01687 -3.13192 0.00873 -0.00418 3.13454 -3.13942 0.00155 -0.00063 -3.13936 -3.14070 0.00154 -0.00190 3.14034 -3.13977 0.00244 -0.00196 3.14025 -2.55920 -0.46807 1.57741 1.57791 -2.61415 -0.56866 -0.52404 1.56709 -2.67061 -1.44003 2.64633 0.62862 2.82645 0.62963 -1.38808 0.75123 -1.44559 2.81988 -2.70778 -0.63678 1.56063 -0.56935 1.50164 -2.58413 1.43013 -2.78205 -0.58465 -3.13511 1.04218 -1.06520 1.11405 -0.99185 -3.09923 -1.10346 3.07383 0.96644 -0.00948 3.13275 3.13293 -0.00803 -3.13414 0.00940 0.01080 -3.12884 -0.00066 3.13910 3.14008 -0.00334 0.00228 -3.13998 -3.13843 0.00250 3.13949 -0.00275 0.00020 3.14115 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000353 0.000068 0.009432 0.002266 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.528025e-06 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 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19 20 23 18 12 15 13 30 14 31 16 32 22 12 17 18 17 23 21 23 21 34 35 22 36 37 13 24 14 25 15 26 16 27 28 29 19 20 20 21 22 33 1.9354 1.4874 1.4941 1.4607 0.9906 1.4521 1.0054 1.4905 0.9878 1.2835 1.4653 1.4094 1.4041 1.367 1.3648 1.3838 1.3568 1.3571 1.0404 1.0191 1.376 1.0189 1.0197 1.5409 1.1032 1.5493 1.1041 1.5537 1.1086 1.5395 1.103 1.1063 1.1059 1.4238 1.4073 1.465 1.4474 1.4879 1.0947 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-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 12 13 14 16 12 12 17 17 21 21 21 34 22 22 36 2 2 2 7 7 13 3 3 3 12 12 14 4 4 4 13 13 15 2 2 2 14 14 16 5 5 5 15 15 28 7 7 8 1 1 7 17 17 20 18 18 19 9 9 10 6 6 11 8 8 9 2 3 4 5 7 7 7 8 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 15 30 31 32 17 18 18 23 23 34 35 35 36 37 37 7 13 24 13 24 24 12 14 25 14 25 25 13 15 26 15 26 26 14 16 27 16 27 27 15 28 29 28 29 29 8 19 19 7 20 20 20 21 21 19 22 22 10 19 19 11 20 20 9 33 33 109.1072 107.9819 108.308 110.1516 126.4107 126.3088 107.1932 112.5916 118.76 117.8963 117.6684 124.4348 123.4371 116.661 119.9017 109.7549 106.8937 108.4088 116.3627 106.9999 108.1975 107.3194 113.4225 111.7877 102.719 111.8295 109.4296 111.5374 116.5464 108.0931 103.1481 107.8688 109.3076 104.7382 108.4032 106.8833 114.5366 112.0275 109.7944 105.5783 111.5641 110.3129 110.3741 109.1536 109.7654 124.7042 108.5957 126.7 119.0628 129.5328 111.4041 107.8298 114.9924 137.1779 104.9705 129.927 125.1025 117.152 119.2478 123.6002 118.4931 121.8129 119.694 127.7057 116.2906 116.0037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 15 15 15 12 12 12 30 30 30 31 31 31 32 32 32 17 17 17 18 18 18 12 12 18 18 12 12 17 17 23 23 17 17 23 23 21 21 34 34 35 35 36 36 37 37 2 2 2 7 7 7 24 24 24 3 3 3 12 12 12 25 25 25 4 4 4 13 13 13 26 26 26 2 2 2 14 14 14 27 27 27 7 7 8 8 1 1 7 7 17 17 21 21 17 17 20 20 18 18 19 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 12 12 12 15 15 15 13 13 13 14 14 14 16 16 16 12 12 12 12 12 12 17 17 17 17 18 18 18 18 17 17 23 23 21 21 23 23 21 21 21 21 22 22 22 22 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 7 13 24 14 16 27 12 14 25 13 15 26 15 28 29 2 13 24 2 13 24 8 19 8 19 1 20 1 20 7 19 9 33 10 19 8 33 9 19 9 19 6 20 6 20 3 14 25 3 14 25 3 14 25 4 15 26 4 15 26 4 15 26 2 16 27 2 16 27 2 16 27 5 28 29 5 28 29 5 28 29 20 21 20 21 19 22 19 22 18 22 18 22 9 10 9 10 6 11 6 133.7508 6.7253 -109.702 16.2931 -106.3953 135.3133 178.1683 65.436 -58.8672 -115.6169 2.4521 125.9603 178.0289 -62.05 60.2278 -74.1006 47.4057 168.469 102.0584 -136.4353 -15.372 -2.4104 177.5292 -179.1711 0.7686 2.5474 -177.6183 179.3123 -0.8534 -179.4413 0.63 -0.3957 179.6663 -179.8715 0.1463 0.0327 -180.0292 -179.8573 0.1239 -0.127 179.8543 -179.9124 0.1304 -0.0967 179.9461 -146.6866 -26.8686 90.3747 90.3055 -149.8766 -32.6332 -30.1191 89.6989 -153.0578 -82.5677 151.5873 35.9892 161.9412 36.0962 -79.502 43.0049 -82.84 161.5618 -155.1718 -36.5561 89.3365 -32.616 85.9997 -148.1077 81.9483 -159.436 -33.5434 -179.6374 59.6613 -61.0604 63.8359 -56.8654 -177.5871 -63.2112 176.0876 55.3658 -0.4214 179.5779 179.5167 -0.484 -179.6067 0.3539 0.5811 -179.4583 -0.0898 179.9472 179.9113 -0.0518 0.0554 -179.9256 -179.9457 0.0734 179.8475 -0.1967 -0.199 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001 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 0 374.0628999999998 AuxInfo=1/0/N:16,23,15,20,19,14,13,18,21,22,17,12,1,10,11,9,8,7,5,4,3,6,2/CRV:2.3,4.3,5.3,8.3,9.3,10.3,11.3,16.2,17.2,22.1/rA:37BrOOOOO1NN2N2NNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;s2s7;s3s12;s4s13;s2s14;s5s15;s7s8;s1s7;s17;s18s19;s9s10s19;s6s11s20;s8s9;s12;s13;s14;s15;s16;s16;s3;s4;s5;s23;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.509748 0.000000 3.130161 3.323270 0.000000 5.510441 3.555018 3.335504 0.000000 7.251083 3.636724 5.383756 2.710627 0.000000 4.611431 6.986777 7.354295 8.416443 9.259771 0.000000 2.793342 2.396021 3.432223 4.258014 5.065812 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AuxInfo=1/0/N:16,23,15,20,19,14,13,18,21,22,17,12,1,10,11,9,8,7,5,4,3,6,2/CRV:2.3,4.3,5.3,8.3,9.3,10.3,11.3,16.2,17.2,22.1/rA:37BrOOOOO1NN2N2NNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;s2s7;s3s12;s4s13;s2s14;s5s15;s7s8;s1s7;s17;s18s19;s9s10s19;s6s11s20;s8s9;s12;s13;s14;s15;s16;s16;s3;s4;s5;s23;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.023648 0.000000 4.536168 3.617400 0.000000 6.840315 3.721992 3.200680 0.000000 7.674826 3.735923 5.285291 2.673880 0.000000 4.893916 6.823349 7.462542 9.445799 9.617734 0.000000 2.890945 2.415112 3.253568 4.858650 5.398832 4.724766 0.000000 5.330836 3.420800 4.178068 4.548504 4.481847 5.493877 2.459466 0.000000 6.558516 5.596689 6.284084 6.907004 6.568917 4.581392 4.126381 2.443153 0.000000 6.307838 6.700994 7.383113 8.698069 8.532966 2.662573 4.771835 4.215043 2.338953 0.000000 3.253247 6.336174 6.905235 9.236590 9.709648 2.286026 4.439883 6.140042 6.091825 4.700071 0.000000 3.252925 1.487413 2.418283 3.715921 4.546705 6.157411 1.465282 3.058327 5.218434 6.176185 5.609049 0.000000 4.542647 2.432829 1.460737 2.482071 4.007609 7.144227 2.554688 3.105052 5.442800 6.784354 6.808209 1.540853 0.000000 5.478528 2.414064 2.516618 1.452073 2.991912 8.429899 3.722139 4.034123 6.475707 7.999767 8.016290 2.413673 1.549315 0.000000 5.387012 1.494128 3.717587 2.557197 2.413279 8.105285 3.563327 3.804445 6.155835 7.645070 7.762628 2.428941 2.430970 1.553738 0.000000 6.374862 2.460625 4.657620 2.966986 1.490487 8.204754 4.064708 3.352703 5.497232 7.274950 8.273577 3.369608 3.228308 2.602046 1.539461 0.000000 4.105179 3.200318 4.014818 5.172704 5.360528 4.377846 1.409406 1.367002 2.726373 3.701455 4.795424 2.566150 3.160633 4.322720 4.076092 4.049292 0.000000 1.935400 3.426184 4.145642 6.174084 6.734254 3.757553 1.404132 3.584857 4.623140 4.550586 3.074967 2.560317 3.786323 4.959426 4.767037 5.353255 2.264502 0.000000 4.190775 4.365491 5.118452 6.586154 6.703557 3.008844 2.300764 2.494457 2.442788 2.472050 3.847434 3.723138 4.477805 5.707096 5.410087 5.356145 1.423812 2.278583 0.000000 3.032115 4.488929 5.196795 7.131537 7.471331 2.423736 2.322590 3.665492 3.883513 3.275767 2.477049 3.736424 4.793995 6.043430 5.775136 6.062065 2.334699 1.407317 1.465000 0.000000 5.615695 5.478489 6.191964 7.347766 7.214329 3.207568 3.631065 2.860485 1.383789 1.357127 4.753300 4.963461 5.493774 6.672145 6.340284 5.967722 2.421525 3.720862 1.447445 2.711451 0.000000 3.611355 5.854768 6.493973 8.603210 8.926619 1.283481 3.775957 5.048986 4.744879 3.352510 1.376050 5.137001 6.229456 7.490388 7.202416 7.497074 3.770597 2.623389 2.620484 1.487889 3.390296 0.000000 6.375164 4.700258 5.386288 5.619336 5.274071 5.465716 3.620305 1.364829 1.356843 3.577688 6.592238 4.405468 4.405249 5.298286 5.024386 4.288873 2.272647 4.499873 2.744812 4.170783 2.358530 5.339323 0.000000 2.615195 2.113258 2.428621 4.257260 5.368386 6.388151 2.075900 4.094913 6.126097 6.815913 5.445282 1.103208 2.157087 2.884962 3.080653 4.279960 3.410588 2.636629 4.348336 3.999964 5.701818 5.241545 5.417676 0.000000 5.165887 2.962588 2.133086 2.617713 3.845311 6.962706 2.697877 2.338137 4.636124 6.217220 6.984176 2.204200 1.104107 2.181169 2.851953 3.103064 2.770646 4.024820 4.117428 4.752152 4.896592 6.209391 3.516863 3.055380 0.000000 5.404671 2.837432 2.592848 2.082669 3.809618 8.928397 4.226200 4.992533 7.417726 8.775890 8.240544 2.786012 2.164150 1.108644 2.186841 3.514442 5.078391 5.281115 6.392941 6.508490 7.483231 7.888990 6.300353 2.828900 3.061875 0.000000 5.845693 2.099080 4.485480 3.089881 2.673269 8.902661 4.436873 4.859573 7.155771 8.578236 8.397974 3.239539 3.364900 2.217220 1.102955 2.176341 5.064034 5.504265 6.338300 6.581819 7.303874 7.951837 6.049360 3.637280 3.911454 2.409203 0.000000 6.223281 2.709704 4.384923 3.125210 2.158145 7.524733 3.593646 2.355926 4.489209 6.386012 7.816319 3.206860 2.956035 2.841648 2.186261 1.106311 3.273340 4.932410 4.579756 5.468431 5.060319 6.914487 3.230219 4.255639 2.488155 3.896263 3.095406 0.000000 6.554298 2.702544 5.547630 4.034020 2.142157 8.174622 4.401453 3.764089 5.625647 7.273162 8.278838 3.887522 4.104320 3.539678 2.170249 1.105852 4.339685 5.543428 5.488380 6.160221 6.044901 7.512257 4.557580 4.757055 4.018610 4.329703 2.472908 1.809496 0.000000 5.515100 4.341396 0.990585 2.946280 5.327189 8.234766 4.108415 4.607298 6.690473 7.959404 7.797502 3.282352 2.002106 2.733322 4.145490 4.952670 4.676605 5.066612 5.813550 6.031092 6.753976 7.331892 5.716965 3.384294 2.382544 2.831324 4.894113 4.661332 5.944298 0.000000 7.365110 3.851888 4.066993 1.005448 1.768536 9.697946 5.199997 4.546851 6.834101 8.760425 9.633511 4.150748 3.104454 2.009148 2.500989 2.438362 5.343563 6.564356 6.762788 7.434542 7.404125 8.921071 5.501023 4.830559 3.042585 2.768496 2.956473 2.719715 3.465016 3.877497 0.000000 8.401836 4.486505 6.062378 3.455489 0.987771 9.920723 5.974347 4.695836 6.527707 8.602820 10.212382 5.294138 4.762783 3.901807 3.293018 2.052230 5.724211 7.309917 6.998121 7.904330 7.322558 9.336890 5.251648 6.192199 4.419207 4.772613 3.573326 2.455618 2.425932 6.063990 2.492487 0.000000 7.361548 5.262758 5.877541 5.597412 5.041144 6.503461 4.531210 2.093959 2.083706 4.422000 7.686722 5.098561 4.852069 5.543118 5.298012 4.321623 3.267029 5.526310 3.839337 5.262851 3.330112 6.427757 1.094703 6.157828 3.859381 6.611870 6.295856 3.251971 4.627849 6.055077 5.342443 4.842480 0.000000 5.926453 6.921829 7.591838 9.186970 9.138238 1.695769 4.880697 4.831106 3.279220 1.040364 3.880434 6.338047 7.101389 8.363914 8.011955 7.808180 4.053324 4.356092 2.660326 2.968027 2.060420 2.611578 4.412805 6.832077 6.669339 9.043886 8.901344 6.988677 7.782128 8.245498 9.320095 9.288674 5.338596 0.000000 7.317360 7.469114 8.133048 9.254302 8.959315 3.517828 5.643375 4.733284 2.483687 1.019075 5.659783 7.001109 7.496264 8.671053 8.306536 7.782521 4.461578 5.532551 3.371686 4.286719 2.040765 4.334747 3.835723 7.707313 6.826578 9.510290 9.253858 6.848620 7.762458 8.636993 9.250262 8.925198 4.482781 1.822059 0.000000 2.422827 5.916775 6.447855 8.851975 9.453473 3.227234 4.209100 6.224034 6.557980 5.449255 1.018915 5.179785 6.431417 7.567411 7.358008 8.040992 4.857086 2.806192 4.173564 2.710862 5.291141 2.115857 6.870317 4.841986 6.762110 7.670004 7.916351 7.688176 8.079662 7.375546 9.303167 10.037596 7.957743 4.724077 6.443426 0.000000 4.165666 7.334184 7.878241 10.250582 10.695382 2.455459 5.446140 7.042328 6.755487 5.089666 1.019663 6.628701 7.817342 9.035714 8.768485 9.250167 5.720637 4.091479 4.660252 3.385956 5.381297 2.047536 7.386675 6.448809 7.970094 9.252467 9.390600 8.778769 9.218225 8.756632 10.643988 11.175075 8.475271 4.150777 5.972648 1.764586 0.000000 0.2912905 0.1631327 0.1160079 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 252 252 252 252 252 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 13695 NPrTT= 70261 LenC2= 11967 LenP2D= 38264. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 259 RedAO= T EigKep= 8.61D-04 NBF= 259 NBsUse= 259 1.00D-06 EigRej= -1.00D+00 NBFU= 259 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= 250 250 250 251 251 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1127.15602440982 -1126.35117064933 0.804853760491 -1127.08750944614 -0.736338796809 -1127.33767494360 -0.250165497465 -1127.51906671727 -0.181391773664 -1127.53626006582 -0.017193348552 -1127.54223260997 -0.005972544155 -1127.54292448097 -0.000691870995 -1127.54301961466 -0.000095133692 -1127.54303340628 -0.000013791616 -1127.54303459240 -0.000001186125 -1127.54303470861 -0.000000116212 -1127.54303472155 -0.000000012936 -1127.54303472329 -0.000000001740 -1127.54303472351 -0.000000000225 -1127.54303472355 -0.000000000039 -1127.54303472354 0.000000000012 -1127.54303472 17 1.114545198517e+03 -6.675654860570e+03 2.412843871988e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=575862130. IVT= 222975 IEndB= 222975 NGot= 939524096 MDV= 372449837 LenX= 372449837 LenY= 372382315 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33670 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 5.74420335e-01 6.84923926e-01 -1.40689843e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 8 8 8 8 8 7 7 7 7 7 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 0.000662915 0.039079687 -0.004753882 -0.002484003 0.001287331 0.014360246 0.001415620 0.028019767 0.000235512 0.008298464 -0.015775763 -0.026075031 0.022659434 0.001979958 -0.010264682 -0.051953385 -0.040879030 0.020896849 -0.010706824 -0.008927303 0.001759779 0.002535509 0.007909349 0.001017251 -0.003312964 0.000107800 -0.000232070 -0.005040879 0.005460843 0.001040368 -0.005791758 -0.007168506 -0.003251955 -0.007041655 0.000568141 0.005047094 0.001898033 0.003853626 0.010742279 0.000602174 -0.001581371 0.000018783 0.004951299 -0.004328356 0.012883031 -0.002058529 -0.002094846 0.001506476 -0.005267080 -0.015449027 0.003343870 0.015714916 -0.018292237 0.005314582 0.010032277 -0.000794925 0.004815158 -0.009133049 0.001530712 -0.003633132 0.004427147 -0.010146294 0.000054391 0.037694891 0.041226205 -0.021875213 -0.004542629 0.001984087 -0.001460264 -0.002372990 -0.004313556 -0.015607018 0.003248497 -0.006606431 0.005900125 -0.006874256 0.001216182 0.007549613 0.000443294 -0.005385767 -0.009094620 -0.003469069 0.002445974 0.004476729 -0.003656304 0.004986976 -0.000474600 0.002795609 0.002253142 -0.003353098 -0.002436535 0.001756422 0.002901805 0.002875023 -0.008682936 -0.002525605 -0.002981271 0.004497467 -0.002018907 0.002266888 0.006699484 -0.001475777 0.003779102 -0.009650476 0.002014395 0.011857993 0.004731210 -0.001635466 -0.009035904 -0.001517541 0.001852982 0.051953385 0.011980818 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1127.58449360887 -1127.58461875037 -0.000125141497 -1127.58461570449 0.000003045876 -1127.58462031236 -0.000004607870 -1127.58462047780 -0.000000165439 -1127.58462056728 -0.000000089481 -1127.58462057318 -0.000000005904 -1127.58462057441 -0.000000001228 -1127.58462057450 -0.000000000086 -1127.58462057460 -0.000000000099 -1127.58462057 10 1.113807723180e+03 -6.622227225703e+03 2.386367403348e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=575862130. IVT= 222975 IEndB= 222975 NGot= 939524096 MDV= 372449837 LenX= 372449837 LenY= 372382315 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33670 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -18.793936 -18.785230 -18.769901 -18.752742 -18.745873 -14.086313 -14.035395 -14.005853 -14.005720 -13.995987 -10.034006 -10.016891 -10.009100 -9.997048 -9.987620 -9.967394 -9.964977 -9.959202 -9.957706 -9.955202 -9.950620 -9.936770 -0.976529 -0.965434 -0.955695 -0.942315 -0.936571 -0.915677 -0.904414 -0.854719 -0.844570 -0.801973 -0.787138 -0.773287 -0.711592 -0.701816 -0.689863 -0.643356 -0.615612 -0.601469 -0.584361 -0.550055 -0.545500 -0.540863 -0.521212 -0.503582 -0.500646 -0.491959 -0.480649 -0.472740 -0.455692 -0.447959 -0.438101 -0.431105 -0.422190 -0.411017 -0.405332 -0.402986 -0.395945 -0.394092 -0.382070 -0.381126 -0.369536 -0.364975 -0.361146 -0.348710 -0.325783 -0.321610 -0.311677 -0.303617 -0.300943 -0.296202 -0.270022 -0.260213 -0.249668 -0.246729 -0.242970 -0.241711 -0.232875 -0.232315 -0.229681 -0.209859 -0.205582 -0.193081 -0.085016 -0.081939 -0.055057 -0.042349 -0.010182 0.020857 0.024812 0.034690 0.037912 0.048723 0.064360 0.071328 0.075608 0.084836 0.091075 0.094308 0.102247 0.106258 0.107723 0.110805 0.119863 0.132107 0.138233 0.144781 0.153829 0.154717 0.158600 0.168293 0.175433 0.179080 0.187355 0.193212 0.201208 0.212883 0.216129 0.219962 0.227760 0.236554 0.240001 0.241760 0.250148 0.251337 0.254512 0.267508 0.274190 0.284316 0.287230 0.295791 0.299823 0.301790 0.310417 0.315078 0.330081 0.341301 0.348946 0.355245 0.360276 0.364549 0.367021 0.373679 0.378559 0.389543 0.392559 0.394288 0.404994 0.409758 0.413312 0.421928 0.425846 0.434212 0.443040 0.444420 0.446996 0.459050 0.464272 0.484801 0.490617 0.497126 0.503995 0.510750 0.522469 0.528426 0.534446 0.544348 0.555187 0.581332 0.602048 0.611704 0.615220 0.622914 0.628730 0.646248 0.649216 0.669901 0.702822 0.715590 0.720878 0.728701 0.749595 0.784413 0.788975 0.795467 0.799608 0.801106 0.813494 0.831511 0.840462 0.848314 0.855348 0.861572 0.876205 0.896747 0.913517 0.931113 0.944453 0.955812 0.967809 0.979798 0.987878 1.002451 1.015289 1.024747 1.025536 1.033553 1.052414 1.076107 1.091097 1.106598 1.114081 1.120506 1.126408 1.148603 1.166416 1.168258 1.192319 1.193832 1.234305 1.267893 1.293382 1.313541 1.356821 1.376515 1.397858 1.430381 1.477668 1.490496 1.590282 1.633845 1.686337 1.707640 1.780714 1.812602 8.901097 22.300603 22.431623 22.486030 22.507048 22.525635 22.542601 22.583518 22.591958 22.611293 22.643921 22.667616 22.768300 31.450715 31.476011 31.493645 31.547244 31.577190 41.450721 41.514468 41.543783 41.547531 41.567225 29.119232 29.117245 29.118082 29.117425 29.117819 22.044276 22.045067 22.044464 22.045182 22.045898 15.957938 15.957019 15.958874 15.956515 15.953131 15.958204 15.955811 15.957219 15.958095 15.958207 15.953654 15.951831 2.109222 2.441082 2.447371 2.211079 2.441499 2.582430 1.873522 1.951140 2.109826 1.093624 1.849052 1.661240 1.896296 1.760780 1.733237 1.680472 1.676951 1.724886 1.717554 1.748189 1.672155 1.512439 1.464361 1.443151 1.572539 1.384730 1.695679 1.544319 1.546446 1.487025 1.484494 1.514663 1.491550 1.565402 1.507501 1.586564 1.511198 1.495689 1.558050 1.363677 1.979952 1.599575 1.601984 1.548586 1.929439 1.299875 2.003789 1.330553 0.967090 1.942670 2.127918 2.015220 1.735255 1.957017 1.807004 1.896107 2.393156 2.287681 2.219893 2.062454 2.121407 1.674967 1.913862 1.577122 1.773884 1.969716 1.831147 0.658018 1.664464 0.949067 1.184775 0.693891 1.889859 1.378307 2.101345 1.736457 1.443767 1.571294 2.142834 1.577198 1.989140 1.497344 1.855843 1.794684 1.484000 1.643876 1.849784 1.972757 1.914305 1.784638 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3.205025 3.344923 3.069165 3.395832 3.363049 4.031535 3.835943 4.288175 4.635362 5.174818 4.735483 5.219973 5.074090 3.735203 57.404051 57.414096 57.400305 57.406576 57.408623 57.391658 57.403385 57.400981 57.391064 57.372885 57.403323 57.386710 80.073198 80.070484 80.070432 80.072733 80.070591 105.851013 105.848753 105.843536 105.844121 105.843845 1.113807723180D+03 PT11212.400S 2018-03-16T13:03:14.000+01:00 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 Br O O O O O N N N N N 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 0.124737 -0.232273 -0.432544 -0.469791 -0.489388 -0.287988 -0.135160 -0.045145 -0.068307 -0.624609 -0.626075 -0.125629 -0.122636 -0.183486 -0.056935 -0.381534 0.071773 -0.416057 0.011654 0.326545 0.111359 0.171559 -0.383876 0.297517 0.283136 0.259167 0.252801 0.238162 0.250225 0.358082 0.381504 0.364800 0.232547 0.383558 0.320121 0.313206 0.328977 0.00000 -14.08631 -14.03539 -14.00585 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.21609 0.79619 1.37647 0.91978 1.36900 0.50289 0.16102 0.53373 0.01593 0.01121 0.01545 1.13245 0.85926 0.95127 0.91978 1.00207 1.31322 1.07508 0.22961 0.43423 0.32768 1.13233 0.85947 0.94415 0.91719 1.22854 1.19475 1.01895 0.45114 0.44304 0.26173 1.13229 0.85952 0.93868 0.91411 1.15884 1.13122 1.16464 0.40104 0.33111 0.43795 1.13231 0.85959 0.93613 0.91957 1.06064 1.06758 1.31807 0.35618 0.31684 0.53180 1.13244 0.85932 0.95931 0.87666 1.17601 1.14708 1.07780 0.36522 0.32976 0.42122 1.15919 0.83096 0.82822 0.70587 0.97431 0.97508 1.13769 0.05592 0.07797 0.39934 1.15969 0.83032 0.87669 0.76502 1.11840 0.91878 0.91262 0.27606 -0.07712 0.32342 1.15972 0.83038 0.88467 0.72679 0.93892 1.10450 0.89720 -0.06030 0.27313 0.31303 1.15911 0.83120 0.82630 0.75944 0.98043 1.02200 1.14151 0.18206 0.22539 0.49351 1.15912 0.83126 0.82618 0.73768 1.00093 0.97620 1.16879 0.22828 0.15517 0.52350 1.17445 0.81398 0.75039 0.57777 0.78385 0.96501 0.78478 0.00363 0.15027 0.05934 1.17439 0.81402 0.74149 0.57326 0.88317 0.90247 0.78163 0.04691 0.16444 0.07364 1.17442 0.81402 0.73844 0.57641 0.82241 0.90181 0.83287 0.07820 0.16866 0.07519 1.17446 0.81398 0.74674 0.56361 0.73427 0.88967 0.91914 0.05085 0.07559 0.10697 1.17443 0.81413 0.74630 0.64197 0.71950 0.89025 0.97233 0.05560 0.12747 0.25258 1.17429 0.81395 0.76461 0.27351 0.92445 0.82318 0.83780 0.09310 -0.02151 0.19677 1.17441 0.81400 0.73023 0.76138 0.86612 0.77695 0.88131 0.17044 -0.08257 0.25486 1.17419 0.81387 0.73942 0.47786 0.89732 0.89436 0.85973 -0.02223 -0.09899 0.23204 1.17424 0.81392 0.73873 0.49046 0.88974 0.87765 0.86870 -0.13988 -0.26596 0.22829 1.17444 0.81397 0.77591 0.28180 0.86945 0.90128 0.76754 -0.02664 0.14054 0.17949 1.17454 0.81394 0.78845 0.25020 0.90231 0.84075 0.73882 0.12577 0.01107 0.15693 1.17445 0.81420 0.78136 0.46615 0.89434 0.91048 0.75772 0.18984 0.17933 0.21018 0.51080 0.26379 0.50806 0.18247 0.51464 0.23539 0.51684 0.23149 0.50573 0.20589 0.51480 0.26003 0.48261 0.15380 0.45760 0.16108 0.48256 0.14483 0.51687 0.24339 0.45495 0.14528 0.48909 0.19040 0.48529 0.21026 0.48635 0.17408 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 Br O O O O O N N N N N 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 0.082248 -0.244654 -0.451285 -0.469389 -0.498704 -0.344817 -0.144532 -0.103870 -0.068039 -0.620967 -0.607112 -0.063469 -0.155406 -0.182439 -0.075288 -0.394558 0.119840 -0.347132 0.032433 0.324114 0.122229 0.197222 -0.378040 0.225416 0.309473 0.249966 0.251675 0.288376 0.225165 0.363596 0.381314 0.372610 0.239735 0.399762 0.320513 0.304448 0.339568 0.00000 -1.82629035e-01 4.34788174e-01 6.81393043e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4642 1.1051 1.7319 2.1063 -137.9737 -128.2352 -146.3528 -20.2162 4.7684 -0.3862 -0.4531 9.2854 -8.8323 -20.2162 4.7684 -0.3862 -57.1145 -43.5166 51.0276 -10.0757 -34.1706 63.8945 15.4262 -32.1112 41.3444 -17.9043 -6925.1306 -2851.6247 -649.5355 -377.3688 234.0296 -166.8504 -3.7702 43.4521 -53.3295 -1156.0212 -1279.1963 -656.5582 -3.4341 38.0132 -0.3211 0 -1127.5846206 9.019E-9 1.082E-4 -0.3369054,6.903476,-6.5665706,-15.0302647,3.5452238,-0.2870999 C01 [X(C12H14Br1N5O5)] -0.182629 0.4347882 0.681393 @ 0.000009989 0.000024477 0.000031252 -0.000129996 0.000147001 0.000019626 0.000196146 0.000016126 0.000052998 0.000108294 -0.000110822 -0.000284043 -0.000322620 -0.000039861 0.000052362 -0.000096547 0.000009766 0.000029913 -0.000257273 0.000128478 -0.000142701 0.000010037 0.000004831 -0.000091903 0.000000347 -0.000002537 0.000019351 -0.000080543 -0.000091754 -0.000012720 -0.000029101 -0.000055600 -0.000040821 0.000258556 -0.000049137 -0.000230728 -0.000163723 0.000060675 -0.000118379 -0.000121508 0.000178133 0.000357602 0.000106043 -0.000132248 -0.000176031 0.000147691 0.000041456 0.000103743 -0.000012360 -0.000095549 0.000274982 0.000239491 -0.000125618 0.000078759 0.000005887 0.000037863 -0.000182889 -0.000106214 -0.000065233 0.000213539 -0.000020572 -0.000034301 -0.000126283 0.000100582 0.000178130 -0.000028521 0.000080297 -0.000018370 0.000187142 -0.000040352 0.000050399 0.000042734 0.000024942 0.000003327 0.000076567 -0.000044195 0.000012734 0.000012242 -0.000018625 0.000005549 0.000020504 -0.000006203 -0.000030483 -0.000062070 -0.000015294 -0.000016970 -0.000017309 -0.000056129 -0.000049270 0.000001662 0.000087870 -0.000053075 0.000019665 0.000078877 0.000082574 -0.000007748 -0.000011449 0.000005018 -0.000067014 0.000027774 0.000024366 0.000009309 0.000061649 -0.000017959 0.000011020 0.000017103 -0.000010622 -0.000017124 -0.000028871 -0.000011496 -0.000008690 374.0628999999998 AuxInfo=1/0/N:16,23,15,20,19,14,13,18,21,22,17,12,1,10,11,9,8,7,5,4,3,6,2/CRV:2.3,4.3,5.3,8.3,9.3,10.3,11.3,16.2,17.2,22.1/rA:37BrOOOOO1NN2N2NNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;s2s7;s3s12;s4s13;s2s14;s5s15;s7s8;s1s7;s17;s18s19;s9s10s19;s6s11s20;s8s9;s12;s13;s14;s15;s16;s16;s3;s4;s5;s23;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000270853 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C12H14BrN5O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 374.0628999999998 0 1 AuxInfo=1/0/N:16,23,15,20,19,14,13,18,21,22,17,12,1,10,11,9,8,7,5,4,3,6,2/CRV:2.3,4.3,5.3,8.3,9.3,10.3,11.3,16.2,17.2,22.1/rA:37BrOOOOO1NN2N2NNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;s2s7;s3s12;s4s13;s2s14;s5s15;s7s8;s1s7;s17;s18s19;s9s10s19;s6s11s20;s8s9;s12;s13;s14;s15;s16;s16;s3;s4;s5;s23;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31188.inp" -scrdir="/scratch/" chk=000270853-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 000270853 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 79 16 16 16 16 16 14 14 14 14 14 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 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000303 0.000113 0.060551 0.015027 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.287643e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1994.4674913643 259 603 259 84 84 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 37 37 37 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 0 374.0628999999998 AuxInfo=1/0/N:16,23,15,20,19,14,13,18,21,22,17,12,1,10,11,9,8,7,5,4,3,6,2/CRV:2.3,4.3,5.3,8.3,9.3,10.3,11.3,16.2,17.2,22.1/rA:37BrOOOOO1NN2N2NNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;s2s7;s3s12;s4s13;s2s14;s5s15;s7s8;s1s7;s17;s18s19;s9s10s19;s6s11s20;s8s9;s12;s13;s14;s15;s16;s16;s3;s4;s5;s23;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.023647 0.000000 4.536167 3.617400 0.000000 6.840315 3.721992 3.200680 0.000000 7.674826 3.735922 5.285291 2.673880 0.000000 4.893916 6.823349 7.462542 9.445798 9.617733 0.000000 2.890945 2.415112 3.253568 4.858650 5.398833 4.724765 0.000000 5.330836 3.420800 4.178068 4.548504 4.481847 5.493876 2.459466 0.000000 6.558516 5.596688 6.284084 6.907004 6.568917 4.581391 4.126381 2.443153 0.000000 6.307838 6.700993 7.383113 8.698068 8.532965 2.662573 4.771834 4.215043 2.338953 0.000000 3.253248 6.336174 6.905235 9.236590 9.709649 2.286026 4.439883 6.140042 6.091825 4.700071 0.000000 3.252925 1.487413 2.418283 3.715922 4.546705 6.157411 1.465283 3.058327 5.218435 6.176185 5.609050 0.000000 4.542647 2.432830 1.460738 2.482071 4.007609 7.144227 2.554688 3.105052 5.442799 6.784354 6.808209 1.540854 0.000000 5.478528 2.414064 2.516618 1.452073 2.991912 8.429899 3.722139 4.034122 6.475707 7.999766 8.016290 2.413673 1.549315 0.000000 5.387011 1.494128 3.717588 2.557197 2.413278 8.105285 3.563327 3.804445 6.155835 7.645069 7.762629 2.428941 2.430971 1.553738 0.000000 6.374862 2.460626 4.657620 2.966986 1.490487 8.204754 4.064709 3.352704 5.497233 7.274950 8.273578 3.369608 3.228308 2.602046 1.539460 0.000000 4.105179 3.200318 4.014819 5.172705 5.360528 4.377846 1.409406 1.367002 2.726373 3.701454 4.795424 2.566151 3.160633 4.322719 4.076092 4.049293 0.000000 1.935400 3.426183 4.145641 6.174083 6.734254 3.757553 1.404131 3.584857 4.623139 4.550586 3.074968 2.560316 3.786322 4.959425 4.767036 5.353255 2.264501 0.000000 4.190775 4.365491 5.118452 6.586154 6.703557 3.008844 2.300764 2.494457 2.442788 2.472049 3.847434 3.723138 4.477805 5.707095 5.410087 5.356145 1.423812 2.278583 0.000000 3.032115 4.488928 5.196795 7.131537 7.471331 2.423735 2.322590 3.665492 3.883512 3.275767 2.477049 3.736424 4.793995 6.043430 5.775136 6.062065 2.334699 1.407317 1.465000 0.000000 5.615694 5.478489 6.191964 7.347766 7.214330 3.207567 3.631065 2.860485 1.383790 1.357126 4.753300 4.963461 5.493774 6.672145 6.340284 5.967722 2.421524 3.720862 1.447444 2.711451 0.000000 3.611355 5.854767 6.493973 8.603210 8.926619 1.283481 3.775957 5.048986 4.744879 3.352510 1.376050 5.137000 6.229456 7.490388 7.202416 7.497074 3.770597 2.623389 2.620485 1.487889 3.390295 0.000000 6.375164 4.700258 5.386289 5.619336 5.274071 5.465716 3.620306 1.364829 1.356844 3.577688 6.592239 4.405468 4.405249 5.298286 5.024386 4.288874 2.272647 4.499873 2.744812 4.170783 2.358531 5.339323 0.000000 2.615195 2.113258 2.428621 4.257261 5.368386 6.388151 2.075900 4.094914 6.126097 6.815913 5.445282 1.103208 2.157087 2.884962 3.080653 4.279960 3.410588 2.636629 4.348337 3.999965 5.701818 5.241545 5.417677 0.000000 5.165886 2.962587 2.133087 2.617713 3.845311 6.962705 2.697877 2.338137 4.636124 6.217219 6.984176 2.204201 1.104107 2.181168 2.851953 3.103064 2.770645 4.024819 4.117428 4.752152 4.896591 6.209391 3.516862 3.055380 0.000000 5.404671 2.837433 2.592849 2.082670 3.809618 8.928397 4.226201 4.992533 7.417726 8.775890 8.240544 2.786013 2.164151 1.108645 2.186841 3.514442 5.078392 5.281115 6.392942 6.508491 7.483232 7.888991 6.300354 2.828900 3.061876 0.000000 5.845693 2.099081 4.485480 3.089881 2.673269 8.902661 4.436873 4.859573 7.155771 8.578235 8.397974 3.239539 3.364900 2.217221 1.102955 2.176341 5.064034 5.504264 6.338300 6.581819 7.303874 7.951837 6.049360 3.637279 3.911454 2.409203 0.000000 6.223281 2.709703 4.384923 3.125210 2.158145 7.524732 3.593647 2.355925 4.489209 6.386011 7.816319 3.206860 2.956035 2.841648 2.186261 1.106312 3.273340 4.932409 4.579756 5.468431 5.060319 6.914486 3.230219 4.255639 2.488155 3.896263 3.095406 0.000000 6.554298 2.702544 5.547630 4.034020 2.142156 8.174622 4.401453 3.764088 5.625647 7.273162 8.278838 3.887522 4.104320 3.539677 2.170248 1.105851 4.339685 5.543427 5.488380 6.160221 6.044901 7.512257 4.557580 4.757055 4.018609 4.329703 2.472907 1.809496 0.000000 5.515099 4.341395 0.990584 2.946280 5.327189 8.234766 4.108415 4.607298 6.690473 7.959403 7.797502 3.282352 2.002105 2.733321 4.145490 4.952670 4.676605 5.066611 5.813550 6.031092 6.753976 7.331891 5.716965 3.384293 2.382544 2.831324 4.894113 4.661331 5.944297 0.000000 7.365110 3.851888 4.066994 1.005448 1.768535 9.697946 5.199997 4.546851 6.834101 8.760425 9.633511 4.150749 3.104454 2.009148 2.500989 2.438361 5.343564 6.564355 6.762788 7.434542 7.404126 8.921071 5.501023 4.830560 3.042585 2.768497 2.956473 2.719715 3.465015 3.877497 0.000000 8.401836 4.486505 6.062379 3.455489 0.987772 9.920722 5.974348 4.695836 6.527708 8.602820 10.212383 5.294138 4.762783 3.901807 3.293018 2.052230 5.724211 7.309917 6.998121 7.904330 7.322558 9.336890 5.251648 6.192199 4.419207 4.772613 3.573326 2.455619 2.425931 6.063990 2.492487 0.000000 7.361548 5.262758 5.877542 5.597412 5.041144 6.503461 4.531211 2.093959 2.083707 4.422000 7.686723 5.098561 4.852068 5.543117 5.298012 4.321623 3.267029 5.526309 3.839337 5.262851 3.330113 6.427757 1.094703 6.157829 3.859381 6.611870 6.295856 3.251970 4.627849 6.055078 5.342443 4.842479 0.000000 5.926454 6.921829 7.591838 9.186970 9.138238 1.695769 4.880697 4.831106 3.279219 1.040364 3.880435 6.338047 7.101389 8.363914 8.011954 7.808180 4.053324 4.356093 2.660326 2.968027 2.060420 2.611578 4.412806 6.832077 6.669338 9.043887 8.901344 6.988677 7.782128 8.245498 9.320095 9.288674 5.338596 0.000000 7.317360 7.469113 8.133048 9.254303 8.959315 3.517828 5.643375 4.733284 2.483686 1.019076 5.659783 7.001109 7.496263 8.671052 8.306536 7.782521 4.461577 5.532551 3.371685 4.286719 2.040765 4.334747 3.835723 7.707313 6.826577 9.510290 9.253858 6.848619 7.762458 8.636993 9.250262 8.925198 4.482781 1.822059 0.000000 2.422827 5.916774 6.447855 8.851975 9.453472 3.227234 4.209099 6.224034 6.557979 5.449255 1.018916 5.179784 6.431417 7.567410 7.358008 8.040992 4.857086 2.806192 4.173564 2.710861 5.291140 2.115857 6.870317 4.841985 6.762109 7.670004 7.916350 7.688176 8.079662 7.375545 9.303166 10.037595 7.957743 4.724077 6.443426 0.000000 4.165667 7.334184 7.878241 10.250583 10.695382 2.455459 5.446139 7.042328 6.755487 5.089665 1.019663 6.628702 7.817342 9.035714 8.768485 9.250167 5.720637 4.091480 4.660253 3.385956 5.381297 2.047536 7.386675 6.448809 7.970094 9.252468 9.390600 8.778770 9.218225 8.756632 10.643988 11.175075 8.475272 4.150777 5.972648 1.764586 0.000000 C12H14BrN5O5 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 0 374.0628999999998 AuxInfo=1/0/N:16,23,15,20,19,14,13,18,21,22,17,12,1,10,11,9,8,7,5,4,3,6,2/CRV:2.3,4.3,5.3,8.3,9.3,10.3,11.3,16.2,17.2,22.1/rA:37BrOOOOO1NN2N2NNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;s2s7;s3s12;s4s13;s2s14;s5s15;s7s8;s1s7;s17;s18s19;s9s10s19;s6s11s20;s8s9;s12;s13;s14;s15;s16;s16;s3;s4;s5;s23;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2912905 0.1631327 0.1160079 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= 13695 NPrTT= 70261 LenC2= 11967 LenP2D= 38264. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 259 RedAO= T EigKep= 8.61D-04 NBF= 259 NBsUse= 259 1.00D-06 EigRej= -1.00D+00 NBFU= 259 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= 250 250 250 250 250 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1127.21431736500 -1127.15477322798 0.059544137026 -1126.98475871026 0.170014517717 -1127.21874239088 -0.233983680617 -1127.53775067475 -0.319008283876 -1127.56859050888 -0.030839834124 -1127.58179938315 -0.013208874278 -1127.58436478513 -0.002565401976 -1127.58449491394 -0.000130128805 -1127.58455650669 -0.000061592752 -1127.58456779505 -0.000011288361 -1127.58457169096 -0.000003895909 -1127.58457193469 -0.000000243733 -1127.58457198548 -0.000000050787 -1127.58457198750 -0.000000002025 -1127.58457198827 -0.000000000769 -1127.58457198831 -0.000000000037 -1127.58457198831 -0.000000000003 -1127.58457199 18 1.113807945310e+03 -6.622227438914e+03 2.386367430251e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=575862554. IVT= 223399 IEndB= 223399 NGot= 939524096 MDV= 372449413 LenX= 372449413 LenY= 372381891 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33670 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523463 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=575650416. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33670 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.47D-14 1.00D-09 XBig12= 5.41D+02 1.21D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.47D-14 1.00D-09 XBig12= 2.84D+02 3.31D+00. 111 vectors produced by pass 2 Test12= 1.47D-14 1.00D-09 XBig12= 1.03D+00 1.33D-01. 111 vectors produced by pass 3 Test12= 1.47D-14 1.00D-09 XBig12= 1.01D-03 2.68D-03. 95 vectors produced by pass 4 Test12= 1.47D-14 1.00D-09 XBig12= 2.32D-07 4.90D-05. 22 vectors produced by pass 5 Test12= 1.47D-14 1.00D-09 XBig12= 1.85D-11 3.85D-07. 2 vectors produced by pass 6 Test12= 1.47D-14 1.00D-09 XBig12= 2.88D-15 3.42D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 563 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 260.256 -2.124 242.880 3.125 3.062 110.873 479.610 -38.068 487.725 12.846 13.471 177.687 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4135S 2018-03-16T13:20:42.000+01:00 -18.79393 -18.78520 -18.76989 -18.75273 -18.74586 -14.08633 -14.03539 -14.00586 -14.00571 -13.99598 -10.03400 -10.01690 -10.00910 -9.99705 -9.98763 -9.96739 -9.96498 -9.95921 -9.95770 -9.95521 -9.95062 -9.93677 -0.97652 -0.96543 -0.95570 -0.94231 -0.93656 -0.91567 -0.90441 -0.85472 -0.84457 -0.80198 -0.78714 -0.77329 -0.71159 -0.70182 -0.68987 -0.64336 -0.61562 -0.60147 -0.58436 -0.55006 -0.54550 -0.54086 -0.52121 -0.50358 -0.50065 -0.49196 -0.48065 -0.47274 -0.45569 -0.44796 -0.43810 -0.43111 -0.42219 -0.41102 -0.40533 -0.40299 -0.39595 -0.39409 -0.38207 -0.38113 -0.36953 -0.36498 -0.36115 -0.34871 -0.32578 -0.32161 -0.31167 -0.30362 -0.30095 -0.29620 -0.27002 -0.26021 -0.24967 -0.24673 -0.24297 -0.24171 -0.23287 -0.23231 -0.22967 -0.20986 -0.20558 -0.19308 -0.08502 -0.08195 -0.05506 -0.04235 -0.01018 0.02086 0.02482 0.03470 0.03790 0.04879 0.06437 0.07133 0.07560 0.08484 0.09107 0.09431 0.10224 0.10626 0.10774 0.11081 0.11986 0.13211 0.13824 0.14477 0.15383 0.15471 0.15861 0.16827 0.17544 0.17906 0.18735 0.19321 0.20118 0.21287 0.21613 0.21997 0.22774 0.23654 0.23997 0.24174 0.25015 0.25135 0.25451 0.26754 0.27419 0.28432 0.28720 0.29577 0.29987 0.30176 0.31045 0.31509 0.33007 0.34126 0.34895 0.35524 0.36029 0.36456 0.36703 0.37371 0.37849 0.38953 0.39255 0.39430 0.40500 0.40977 0.41331 0.42193 0.42586 0.43422 0.44305 0.44444 0.44699 0.45904 0.46427 0.48478 0.49063 0.49716 0.50400 0.51075 0.52242 0.52844 0.53444 0.54436 0.55518 0.58136 0.60206 0.61172 0.61523 0.62291 0.62876 0.64625 0.64921 0.66990 0.70283 0.71559 0.72088 0.72871 0.74958 0.78440 0.78897 0.79546 0.79962 0.80110 0.81349 0.83150 0.84046 0.84830 0.85535 0.86157 0.87619 0.89675 0.91350 0.93111 0.94445 0.95582 0.96780 0.97977 0.98789 1.00244 1.01530 1.02474 1.02551 1.03355 1.05241 1.07610 1.09111 1.10656 1.11408 1.12051 1.12640 1.14859 1.16643 1.16825 1.19224 1.19384 1.23428 1.26791 1.29338 1.31355 1.35682 1.37652 1.39784 1.43038 1.47760 1.49051 1.59029 1.63386 1.68633 1.70765 1.78075 1.81261 8.90108 22.30060 22.43162 22.48603 22.50704 22.52563 22.54260 22.58352 22.59195 22.61129 22.64392 22.66761 22.76829 31.45071 31.47601 31.49363 31.54725 31.57719 41.45073 41.51448 41.54381 41.54754 41.56724 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 Br O O O O O N N N N N 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 0.082286 -0.244788 -0.451278 -0.469454 -0.498716 -0.344829 -0.144599 -0.103873 -0.067961 -0.620971 -0.607064 -0.063174 -0.155742 -0.182204 -0.075409 -0.394420 0.119965 -0.347215 0.032690 0.323961 0.122212 0.197205 -0.378222 0.225425 0.309545 0.249955 0.251730 0.288297 0.225161 0.363591 0.381292 0.372597 0.239740 0.399756 0.320512 0.304444 0.339556 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Br O O O O O N N N N N C C C C C C C C C C C C 0.082286 -0.244788 -0.087687 -0.088162 -0.126120 -0.344829 -0.144599 -0.103873 -0.067961 0.099297 0.036936 0.162251 0.153804 0.067750 0.176321 0.119038 0.119965 -0.347215 0.032690 0.323961 0.122212 0.197205 -0.138482 0.00000 -2.52257186e-01 -4.35287410e-01 -6.58586930e-01 2.60256245e+02 -2.12398215e+00 2.42880357e+02 3.12456611e+00 3.06193944e+00 1.10872896e+02 -5.0695 -4.1388 -0.0005 0.0005 0.0007 1.7450 28.2992 34.0247 35.7567 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.2817 34.0085 35.7425 45.9780 54.7284 74.9542 109.8364 113.4374 150.3284 158.3512 187.1041 208.1291 210.8355 222.1335 255.7901 271.5672 281.7343 288.9404 311.7460 324.9323 326.1797 345.8574 362.7733 369.1168 376.3441 409.3031 463.3910 483.9099 520.0709 533.1938 548.5622 556.6175 560.8063 576.0543 595.9175 599.2783 612.4636 642.3549 646.4205 676.1831 687.6228 695.4871 743.6112 773.0143 797.8346 810.6344 837.0915 883.4179 910.8917 929.1958 933.9175 941.7016 958.4937 973.3469 989.0764 1037.5550 1042.1141 1066.1876 1071.9408 1076.1735 1101.5762 1108.7503 1162.7827 1178.8178 1203.9561 1208.6325 1245.9182 1255.4710 1258.0980 1274.1243 1280.2280 1287.6641 1306.7558 1327.5344 1343.5889 1348.6881 1353.8703 1376.5786 1398.2052 1401.4098 1405.5206 1427.1211 1452.3436 1454.1216 1483.1845 1493.4565 1510.5885 1536.9801 1577.9160 1613.8636 1637.0828 2985.4959 2991.2774 3042.6569 3048.7428 3058.4883 3070.2220 3152.9265 3187.5000 3284.9266 3501.5189 3571.4674 3602.5408 3612.1388 3657.7118 6.0046 5.8136 7.2263 7.9212 6.1140 7.5587 6.3005 8.7900 7.8531 3.4995 6.2215 6.4471 6.7729 9.0417 12.3962 3.8872 5.5080 2.4712 5.8222 5.2325 1.8188 2.0527 4.2773 2.1554 5.1681 4.2921 3.9799 4.5048 3.5210 1.3962 5.2814 4.1204 1.6089 5.1579 2.6614 1.5380 1.2474 2.4970 3.8204 6.4957 4.9905 5.0642 9.0062 8.1504 11.3830 6.9924 2.7386 5.0912 1.0908 6.8325 1.4004 7.4807 5.7845 2.7480 3.4305 5.0470 2.5045 2.6934 2.5868 3.2904 2.2367 2.0413 2.5118 1.4660 1.3891 1.3711 1.2048 1.8683 1.7696 2.9380 1.2982 1.3694 4.7967 2.6489 2.0942 2.0713 1.4434 1.4214 1.9608 5.4665 1.4547 1.6125 1.3789 2.9226 6.7181 1.0816 2.5382 7.8874 2.4464 1.8473 1.9227 1.0577 1.0841 1.0865 1.0958 1.0855 1.1016 1.0917 1.0690 1.0678 1.0460 1.0660 1.0669 1.0868 1.1041 0.0028 0.0040 0.0054 0.0099 0.0108 0.0250 0.0448 0.0666 0.1046 0.0517 0.1283 0.1645 0.1774 0.2629 0.4779 0.1689 0.2576 0.1216 0.3334 0.3255 0.1140 0.1447 0.3317 0.1730 0.4313 0.4237 0.5035 0.6215 0.5611 0.2339 0.9364 0.7521 0.2981 1.0084 0.5568 0.3254 0.2757 0.6070 0.9406 1.7499 1.3903 1.4432 2.9342 2.8695 4.2691 2.7072 1.1306 2.3410 0.5333 3.4757 0.7196 3.9086 3.1311 1.5339 1.9773 3.2011 1.6025 1.8039 1.7512 2.2452 1.5991 1.4785 2.0010 1.2002 1.1863 1.1801 1.1019 1.7351 1.6503 2.8101 1.2536 1.3378 4.8259 2.7505 2.2274 2.2198 1.5588 1.5869 2.2586 6.3255 1.6931 1.9350 1.7137 3.6410 8.7073 1.4213 3.4125 10.9779 3.5888 2.8348 3.0361 5.5548 5.7150 5.9261 6.0012 5.9826 6.1179 6.3944 6.3994 6.7888 7.5560 8.0115 8.1582 8.3545 8.7033 3.0887 2.9341 1.3313 2.0947 5.9377 1.9624 0.8104 1.7309 1.8824 11.2198 2.8075 4.2230 20.4077 0.9592 0.9631 8.6220 28.5686 36.6535 1.8435 8.7160 47.6603 46.8984 3.6287 88.1243 12.5248 41.2378 20.5570 13.9580 17.8282 40.0141 27.4406 6.7529 62.9572 39.4271 50.6855 203.0289 112.5396 13.4904 11.9894 17.0332 5.8847 24.0032 29.8629 6.8572 1.5943 66.1568 15.1728 26.7244 154.0297 37.3944 0.5426 85.5647 219.3326 33.6221 2.2373 24.7580 44.3705 11.2105 40.6726 31.9929 6.2088 60.9519 44.5974 6.6483 3.5090 46.0596 15.8171 35.5154 1.8924 67.5407 23.7174 35.3562 13.6971 104.1237 46.5568 23.2177 18.4413 7.4596 60.6903 93.4575 6.5694 5.3197 115.7515 84.2643 231.4300 8.6775 65.4404 48.3790 423.8341 460.6894 231.2693 22.1775 30.5515 1.1504 29.7760 14.1406 27.1133 30.6828 427.4947 286.6182 35.8058 21.0161 14.4195 105.8811 103.4331 35 8 8 8 8 8 7 7 7 7 7 6 6 6 6 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