Gaussian 09 GINC-KIMIK2068 CBGUSER 000125131 EM64L-G09RevD.01 30-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 885.7074800000009 0 1 AuxInfo=1/0/N:15,16,12,24,25,23,14,22,27,26,20,19,13,21,28,18,17,5,4,3,2,1,11,9,10,7,8,6/E:(1,2)(4,5)(9,10)(11,12)(19,20)(21,22)/CRV:1.3,2.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,24.1,27.1/rA:40IIIIBrOOO1O1ONCCC3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;;;s11s12;s12;s14;s14;s7s8s13;s6;s1s16s18;s2s15s18;s9s11;s6;s5s21;s22;s22;s3s25;s4s24;s10s26s27;s12;s12;s13;s11;s15;s16;s23;s23;s24;s25;s7;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26115.inp" -scrdir="/scratch/" chk=000125131.chk nprocshared=4 mem=3GB #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 000125131 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 40 127 127 127 127 79 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 126.9004000 126.9004000 126.9004000 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 5 5 5 3 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 5 6 6 7 7 8 9 10 10 11 11 11 12 12 12 12 13 13 14 14 15 15 16 16 18 18 21 22 22 23 23 24 24 25 25 26 27 19 20 26 27 23 18 22 17 39 17 21 28 40 13 21 32 13 14 29 30 17 31 15 16 20 33 19 34 19 20 23 24 25 35 36 27 37 26 38 28 28 2.0921 2.0922 2.0918 2.0915 1.9384 1.3659 1.3826 1.3546 0.9809 1.2265 1.2298 1.3659 0.9727 1.4415 1.3867 1.0158 1.5342 1.5098 1.0985 1.0988 1.5216 1.0971 1.3858 1.3858 1.395 1.0872 1.3949 1.0871 1.3949 1.3948 1.5047 1.3842 1.3842 1.0916 1.0919 1.3949 1.0844 1.3949 1.0869 1.3949 1.3949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 17 28 13 13 21 13 13 13 14 14 29 11 11 11 12 12 17 12 12 15 14 14 20 14 14 19 7 7 8 6 6 19 1 1 16 2 2 15 9 9 11 6 6 24 5 5 5 21 21 35 22 22 27 22 22 26 3 3 25 4 4 24 10 10 26 6 7 10 11 11 11 12 12 12 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 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 22 39 40 21 32 32 14 29 30 29 30 30 12 17 31 17 31 31 15 16 16 20 33 33 19 34 34 8 13 13 19 20 20 16 18 18 15 18 18 11 23 23 24 25 25 21 35 36 35 36 36 27 37 37 26 38 38 25 28 28 24 28 28 26 27 27 117.5159 111.955 108.4905 122.7913 117.7098 119.4525 112.9707 110.5259 110.5218 108.0931 109.646 104.7332 111.1245 111.1482 108.6788 109.9764 110.3763 105.378 119.3496 119.3409 121.3095 119.3441 119.8682 120.7875 119.3487 119.9171 120.7342 122.209 114.832 122.9581 120.0015 119.9976 120.0009 118.2233 121.7796 119.9971 118.2116 121.7887 119.9997 125.1571 121.8513 112.9867 119.229 119.224 121.5469 106.5486 107.5296 108.3474 113.4739 110.304 110.4051 119.2232 123.5823 117.1945 119.2311 119.5122 121.2566 118.2324 121.7724 119.9952 118.2017 121.7954 120.0029 120.0072 119.9923 120.0005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 18 18 39 39 40 40 21 21 21 32 32 32 13 13 32 32 14 14 14 29 29 29 30 30 30 13 13 29 29 30 30 11 11 12 12 31 31 12 12 16 16 12 12 15 15 14 14 33 33 14 14 34 34 6 6 20 20 6 6 19 19 9 9 9 11 11 11 6 6 25 25 6 6 24 24 22 22 37 37 22 22 38 38 3 3 25 25 4 4 24 24 6 6 6 6 7 7 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 21 21 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 18 18 22 22 17 17 28 28 13 13 13 13 13 13 21 21 21 21 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 15 15 15 15 16 16 16 16 20 20 20 20 19 19 19 19 19 19 19 19 20 20 20 20 23 23 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 26 26 26 26 28 28 28 28 28 28 28 28 19 20 24 25 8 13 26 27 12 17 31 12 17 31 9 23 9 23 11 17 31 11 17 31 11 17 31 15 16 15 16 15 16 7 8 7 8 7 8 20 33 20 33 19 34 19 34 2 18 2 18 1 18 1 18 1 16 1 16 2 15 2 15 5 35 36 5 35 36 27 37 27 37 26 38 26 38 4 28 4 28 3 28 3 28 10 27 10 27 10 26 10 26 -90.0122 90.0013 0.0086 179.9276 -0.1162 -179.777 0.0322 179.9873 121.2618 -115.908 -0.382 -61.2344 61.5958 177.1218 0.008 -179.1933 -177.4541 3.3447 -78.172 158.3253 42.4756 160.5713 37.0686 -78.7811 45.097 -78.4057 165.7446 -89.982 90.0053 32.6422 -147.3705 146.2654 -33.7473 -4.8879 175.4541 118.601 -61.057 -122.4385 57.9035 179.9946 0.1725 0.0076 -179.8145 -179.9911 0.0398 -0.004 -179.9732 179.9947 -0.0064 -0.1849 179.814 -179.9996 -0.0006 -0.0307 179.9682 0.0141 -179.9848 -179.9994 0.0017 -0.0128 179.9884 -179.9993 0.0019 -60.7196 -178.858 56.6722 118.5116 0.3732 -124.0966 179.9349 -0.0347 0.0179 -179.9518 -179.9309 0.0678 -0.0138 179.9848 179.9766 -0.0076 -0.0518 179.9639 -179.9471 -0.0004 0.0543 -179.9991 -0.0899 179.955 179.9654 0.0103 0.055 -179.9899 -179.9613 -0.0063 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 240 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 40 40 40 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= 17578 NPrTT= 86869 LenC2= 15134 LenP2D= 46657. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 309 RedAO= T EigKep= 3.81D-04 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00119 0.00181 0.00502 0.00759 0.01007 0.01309 0.01672 0.01827 0.02083 0.02141 0.02147 0.02154 0.02155 0.02156 0.02159 0.02169 0.02180 0.02193 0.02202 0.02219 0.02225 0.02226 0.02247 0.02272 0.02288 0.02407 0.02627 0.03262 0.03809 0.04040 0.04398 0.05017 0.05512 0.05713 0.06289 0.06532 0.06881 0.07548 0.08670 0.12973 0.14009 0.14245 0.14307 0.14436 0.15129 0.15517 0.15873 0.15979 0.15998 0.16003 0.16088 0.16148 0.16196 0.16697 0.18318 0.19762 0.21682 0.22280 0.23271 0.23419 0.23503 0.23649 0.23873 0.24224 0.24450 0.24879 0.24940 0.24998 0.25000 0.25005 0.25102 0.25310 0.25575 0.26065 0.28212 0.28530 0.29026 0.30795 0.31898 0.33746 0.33822 0.33944 0.34479 0.34663 0.35128 0.35143 0.35164 0.35420 0.35889 0.37542 0.39411 0.41497 0.42918 0.43223 0.43519 0.44441 0.44984 0.45492 0.46502 0.46564 0.47415 0.47501 0.47774 0.47936 0.48525 0.48844 0.50672 0.50862 0.51389 0.52359 0.52863 0.55291 0.89884 0.92036 RFO step: Lambda=-7.71860741D-08. 1 2 3 0.00138984 0.00000307 0.00000000 0.00000241 0.00000012 0.00000012 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 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 4.04922 4.04396 4.07977 4.04612 3.84353 2.65610 2.69510 2.64687 1.87988 2.35507 2.40379 2.62671 1.88172 2.76984 2.59386 1.93828 2.98651 2.86398 2.08821 2.08855 2.88472 2.08985 2.67562 2.67392 2.65900 2.06821 2.66292 2.06742 2.67783 2.68042 2.88880 2.67051 2.66278 2.07791 2.08077 2.66410 2.06972 2.65417 2.06300 2.68832 2.68326 2.06782 1.92521 1.92995 2.12598 2.06511 2.08658 1.92320 1.87003 1.89421 1.94428 1.94196 1.88789 1.97740 1.95533 1.88381 1.88587 1.87408 1.88358 2.09370 2.10164 2.08360 2.09944 2.09220 2.09103 2.09576 2.09280 2.09425 2.14729 1.95569 2.17882 2.10582 2.10257 2.07290 2.08519 2.09089 2.10707 2.08943 2.08955 2.10414 2.16545 2.03977 2.07788 2.15963 2.00107 2.12247 2.03611 1.84766 1.83959 1.90866 1.91297 1.91528 2.06655 2.12223 2.09438 2.06938 2.08177 2.13203 2.07895 2.07382 2.13040 2.08783 2.06690 2.12844 2.16676 2.06733 2.04909 -1.56811 1.64039 -0.06653 3.08175 -0.02472 -3.11240 0.00839 -3.13324 1.64258 -2.50148 -0.43016 -1.61235 0.52678 2.59809 -0.02986 3.12678 -3.05675 0.09988 -1.08495 3.02104 0.99340 3.08026 0.90307 -1.12457 1.04544 -1.13176 3.12379 -1.43083 1.61132 0.64229 -2.59875 2.75046 -0.49058 -0.29315 2.90351 1.89715 -1.18938 -2.36460 0.83206 2.98173 -0.12525 -0.06144 3.11476 -2.97742 0.13477 0.06529 -3.10570 -3.13352 -0.00365 -0.02652 3.10336 3.12825 -0.00424 0.01609 -3.11641 0.01466 -3.13606 3.09046 -0.06026 -0.01322 3.14009 -3.08915 0.06416 3.04712 0.95205 -1.14826 -0.10844 -2.20351 1.97937 3.14086 -0.00754 -0.00787 3.12691 3.13987 -0.00397 0.00480 -3.13904 -3.13928 0.00570 0.00901 -3.12919 3.13862 0.00060 -0.00066 -3.13867 0.00087 -3.14069 3.13889 -0.00266 0.00280 -3.13883 3.14105 -0.00058 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00002 0.00009 0.00000 0.00000 -0.00005 -0.00007 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00005 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00003 -0.00003 -0.00004 0.00000 0.00002 0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00005 0.00005 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00004 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00002 0.00001 -0.00009 0.00008 0.00007 0.00001 0.00002 0.00003 0.00001 0.00001 -0.00002 0.00001 -0.00011 -0.00008 -0.00001 0.00003 -0.00009 0.00001 0.00000 -0.00006 0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00003 -0.00007 -0.00002 -0.00002 -0.00001 0.00000 0.00002 -0.00004 0.00007 -0.00002 0.00002 -0.00001 0.00016 -0.00001 0.00007 -0.00017 0.00000 0.00004 0.00000 0.00005 0.00010 -0.00007 0.00002 -0.00014 -0.00004 0.00013 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00003 0.00002 0.00002 -0.00004 -0.00002 -0.00004 0.00004 -0.00008 0.00009 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0.00081 0.00011 -0.00012 -0.00008 -0.00014 -0.00011 -0.00004 -0.00009 0.00004 0.00011 0.00006 -0.00024 -0.00007 -0.00041 -0.00025 0.00016 0.00006 0.00017 0.00009 -0.00001 0.00010 0.00016 0.00006 0.00017 -0.00018 -0.00019 -0.00021 -0.00022 -0.00019 -0.00020 0.00022 -0.00002 0.00033 0.00010 0.00023 -0.00001 -0.00015 -0.00039 -0.00013 -0.00037 0.00026 0.00025 0.00024 0.00024 -0.00023 -0.00011 0.00002 0.00013 -0.00020 -0.00012 -0.00019 -0.00011 -0.00011 -0.00019 -0.00004 -0.00012 0.00041 0.00030 0.00035 0.00023 0.00138 0.00134 0.00141 0.00123 0.00119 0.00126 -0.00031 -0.00021 -0.00008 0.00003 0.00026 0.00024 0.00005 0.00002 0.00017 0.00000 0.00007 -0.00010 -0.00004 0.00006 -0.00002 0.00009 -0.00008 -0.00003 -0.00018 -0.00013 -0.00002 -0.00007 0.00015 0.00010 -0.00006 -0.00001 0.00002 -0.00006 0.00012 0.00004 -0.00007 -0.00005 0.00001 0.00003 0.00007 -0.00001 -0.00001 -0.00015 -0.00019 -0.00001 0.00012 -0.00006 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00005 0.00002 0.00001 0.00006 -0.00008 0.00002 0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 0.00002 0.00008 0.00027 -0.00019 0.00003 -0.00022 0.00003 0.00014 0.00000 0.00000 0.00018 -0.00003 0.00002 -0.00016 -0.00010 0.00008 0.00005 -0.00003 -0.00001 0.00002 0.00001 -0.00003 -0.00001 0.00003 -0.00002 -0.00003 -0.00001 0.00003 -0.00018 0.00016 0.00002 0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00003 0.00014 -0.00024 0.00011 0.00002 0.00003 -0.00004 0.00001 0.00001 0.00004 0.00002 -0.00002 -0.00007 0.00005 -0.00007 0.00002 0.00000 0.00006 -0.00007 0.00001 -0.00003 0.00002 -0.00004 0.00008 -0.00004 0.00002 -0.00003 0.00001 -0.00063 -0.00063 0.00134 0.00102 0.00005 0.00012 -0.00013 -0.00016 -0.00066 -0.00076 -0.00067 0.00095 0.00085 0.00094 0.00030 -0.00087 -0.00136 -0.00253 0.00030 0.00033 0.00037 0.00024 0.00027 0.00031 0.00034 0.00037 0.00041 -0.00021 -0.00019 -0.00037 -0.00035 -0.00026 -0.00025 -0.00040 -0.00033 -0.00030 -0.00023 -0.00046 -0.00039 -0.00002 -0.00018 -0.00004 -0.00020 0.00000 0.00008 0.00002 0.00011 -0.00024 -0.00002 -0.00008 0.00014 0.00000 0.00005 -0.00008 -0.00004 -0.00007 -0.00011 -0.00006 -0.00010 0.00030 0.00008 0.00031 0.00009 0.00416 0.00412 0.00421 0.00525 0.00521 0.00530 -0.00045 -0.00053 -0.00011 -0.00019 0.00036 0.00035 0.00005 0.00004 0.00016 0.00006 0.00024 0.00014 0.00001 0.00006 0.00002 0.00008 -0.00008 -0.00005 -0.00014 -0.00011 -0.00003 -0.00006 0.00007 0.00005 4.04917 4.04395 4.07979 4.04606 3.84365 2.65614 2.69503 2.64682 1.87989 2.35511 2.40385 2.62670 1.88171 2.76969 2.59368 1.93827 2.98664 2.86392 2.08820 2.08855 2.88471 2.08986 2.67562 2.67393 2.65901 2.06822 2.66292 2.06742 2.67783 2.68038 2.88874 2.67053 2.66279 2.07797 2.08069 2.66412 2.06974 2.65416 2.06300 2.68831 2.68325 2.06779 1.92520 1.92997 2.12606 2.06538 2.08638 1.92323 1.86981 1.89423 1.94442 1.94196 1.88789 1.97758 1.95530 1.88383 1.88571 1.87398 1.88366 2.09375 2.10161 2.08359 2.09946 2.09222 2.09100 2.09574 2.09284 2.09423 2.14727 1.95569 2.17885 2.10564 2.10272 2.07293 2.08521 2.09087 2.10707 2.08944 2.08957 2.10412 2.16559 2.03953 2.07799 2.15965 2.00109 2.12242 2.03612 1.84767 1.83963 1.90868 1.91294 1.91521 2.06660 2.12216 2.09440 2.06939 2.08183 2.13196 2.07896 2.07379 2.13042 2.08779 2.06699 2.12840 2.16678 2.06730 2.04910 -1.56874 1.63976 -0.06519 3.08277 -0.02467 -3.11228 0.00826 -3.13340 1.64192 -2.50224 -0.43083 -1.61140 0.52763 2.59903 -0.02956 3.12591 -3.05811 0.09735 -1.08465 3.02137 0.99378 3.08051 0.90334 -1.12426 1.04578 -1.13138 3.12420 -1.43103 1.61113 0.64192 -2.59910 2.75020 -0.49083 -0.29355 2.90318 1.89685 -1.18961 -2.36506 0.83167 2.98171 -0.12543 -0.06148 3.11456 -2.97742 0.13485 0.06532 -3.10560 -3.13376 -0.00366 -0.02659 3.10350 3.12826 -0.00419 0.01601 -3.11644 0.01459 -3.13617 3.09040 -0.06036 -0.01292 3.14017 -3.08884 0.06425 3.05128 0.95617 -1.14405 -0.10319 -2.19830 1.98467 3.14040 -0.00808 -0.00798 3.12672 3.14023 -0.00362 0.00485 -3.13900 -3.13911 0.00576 0.00925 -3.12906 3.13863 0.00067 -0.00064 -3.13859 0.00079 -3.14074 3.13876 -0.00277 0.00277 -3.13888 3.14112 -0.00053 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000014 0.008149 0.001390 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.068914e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 4 5 6 6 7 7 8 9 10 10 11 11 11 12 12 12 12 13 13 14 14 15 15 16 16 18 18 21 22 22 23 23 24 24 25 25 26 27 19 20 26 27 23 18 22 17 39 17 21 28 40 13 21 32 13 14 29 30 17 31 15 16 20 33 19 34 19 20 23 24 25 35 36 27 37 26 38 28 28 2.1428 2.14 2.1589 2.1411 2.0339 1.4055 1.4262 1.4007 0.9948 1.2462 1.272 1.39 0.9958 1.4657 1.3726 1.0257 1.5804 1.5156 1.105 1.1052 1.5265 1.1059 1.4159 1.415 1.4071 1.0945 1.4092 1.094 1.417 1.4184 1.5287 1.4132 1.4091 1.0996 1.1011 1.4098 1.0953 1.4045 1.0917 1.4226 1.4199 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 17 28 13 13 21 13 13 13 14 14 29 11 11 11 12 12 17 12 12 15 14 14 20 14 14 19 7 7 8 6 6 19 1 1 16 2 2 15 9 9 11 6 6 24 5 5 5 21 21 35 22 22 27 22 22 26 3 3 25 4 4 24 10 10 26 6 7 10 11 11 11 12 12 12 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 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 22 39 40 21 32 32 14 29 30 29 30 30 12 17 31 17 31 31 15 16 16 20 33 33 19 34 34 8 13 13 19 20 20 16 18 18 15 18 18 11 23 23 24 25 25 21 35 36 35 36 36 27 37 37 26 38 38 25 28 28 24 28 28 26 27 27 118.4776 110.3063 110.5782 121.8095 118.3219 119.552 110.1911 107.145 108.5301 111.399 111.266 108.1681 113.2965 112.0319 107.9344 108.0525 107.3768 107.9214 119.9602 120.4152 119.3816 120.2889 119.8744 119.807 120.078 119.9088 119.9917 123.0309 112.053 124.8372 120.6548 120.4682 118.7685 119.4726 119.799 120.7263 119.7155 119.7225 120.5585 124.0709 116.8702 119.0537 123.7378 114.6527 121.6084 116.6605 105.8631 105.4007 109.3581 109.6048 109.7375 118.4047 121.5947 119.9994 118.567 119.2766 122.1563 119.1152 118.8213 122.0632 119.6239 118.4249 121.9509 124.1464 118.4492 117.4044 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 22 22 18 18 39 39 40 40 21 21 21 32 32 32 13 13 32 32 14 14 14 29 29 29 30 30 30 13 13 29 29 30 30 11 11 12 12 31 31 12 12 16 16 12 12 15 15 14 14 33 33 14 14 34 34 6 6 20 20 6 6 19 19 9 9 9 11 11 11 6 6 25 25 6 6 24 24 22 22 37 37 22 22 38 38 3 3 25 25 4 4 24 6 6 6 6 7 7 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 21 21 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 18 18 22 22 17 17 28 28 13 13 13 13 13 13 21 21 21 21 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 15 15 15 15 16 16 16 16 20 20 20 20 19 19 19 19 19 19 19 19 20 20 20 20 23 23 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 26 26 26 26 28 28 28 28 28 28 28 19 20 24 25 8 13 26 27 12 17 31 12 17 31 9 23 9 23 11 17 31 11 17 31 11 17 31 15 16 15 16 15 16 7 8 7 8 7 8 20 33 20 33 19 34 19 34 2 18 2 18 1 18 1 18 1 16 1 16 2 15 2 15 5 35 36 5 35 36 27 37 27 37 26 38 26 38 4 28 4 28 3 28 3 28 10 27 10 27 10 26 10 -89.8461 93.9873 -3.8117 176.5715 -1.4163 -178.3276 0.4807 -179.5217 94.1129 -143.3242 -24.6466 -92.3809 30.182 148.8595 -1.7107 179.1511 -175.139 5.7228 -62.1629 173.093 56.9179 176.486 51.7419 -64.4332 59.8993 -64.8448 178.9801 -81.9803 92.3217 36.8007 -148.8973 157.5899 -28.1081 -16.7962 166.3587 108.6987 -68.1463 -135.4814 47.6735 170.8405 -7.1764 -3.5205 178.4626 -170.5938 7.7216 3.741 -177.9435 -179.5375 -0.2089 -1.5193 177.8093 179.2358 -0.243 0.9217 -178.557 0.8397 -179.6832 177.0705 -3.4525 -0.7574 179.914 -176.9954 3.676 174.5872 54.5485 -65.7904 -6.213 -126.2518 113.4094 179.9579 -0.4322 -0.451 179.1588 179.901 -0.2277 0.2752 -179.8535 -179.8673 0.3266 0.5165 -179.2896 179.8298 0.0346 -0.0376 -179.8328 0.0496 -179.9481 179.8454 -0.1523 0.1607 -179.8416 179.969 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 885.7074800000009 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0.47845 1.15913 0.83114 0.82556 0.69687 1.10212 0.99234 1.03308 0.32745 0.15833 0.24430 1.17420 0.81408 0.72096 0.71504 0.88425 0.89285 0.92525 0.12146 0.16409 0.24192 1.17426 0.81403 0.73669 0.57516 0.90729 0.83107 0.90338 0.10749 -0.02026 0.10716 1.17434 0.81389 0.75974 0.34224 0.90377 0.82020 0.89151 -0.15168 0.05662 -0.17698 1.17432 0.81392 0.75223 0.54255 0.91192 0.82421 0.90997 0.06757 0.18437 0.18512 1.17433 0.81391 0.75408 0.52848 0.91555 0.82277 0.90582 0.08693 0.19983 0.14931 1.17459 0.81385 0.81180 0.20194 0.88363 0.78581 0.79314 0.11541 0.12243 0.14618 1.17428 0.81386 0.76716 0.29781 0.78744 0.88514 0.92113 0.07330 -0.00036 -0.26641 1.17443 0.81382 0.73658 0.74341 0.92724 0.82469 0.82130 0.17523 0.22945 0.06664 1.17443 0.81384 0.73626 0.74411 0.91684 0.82177 0.83470 0.16849 0.21267 0.09193 1.17448 0.81415 0.79383 0.16903 0.79524 0.86048 0.85855 0.11027 0.04493 0.04528 1.17435 0.81400 0.77767 0.21903 0.91120 0.82188 0.84895 -0.13194 0.06077 0.15032 1.17429 0.81410 0.72001 0.88026 0.79707 0.95549 0.91259 0.14375 0.25231 0.21273 1.17427 0.81397 0.75468 0.47321 0.96276 0.87503 0.82815 0.19264 -0.01007 0.13894 1.17427 0.81404 0.74883 0.52305 0.91059 0.90768 0.84297 0.04514 0.17173 0.19685 1.17436 0.81401 0.73077 0.73356 0.78603 0.92106 0.88647 0.04553 0.22385 0.28220 1.17438 0.81395 0.72964 0.76965 0.89419 0.84923 0.83933 0.09678 0.16524 0.24664 1.17431 0.81393 0.77278 0.25478 0.90542 0.83313 0.84786 -0.31503 -0.02311 0.07092 0.51167 0.22189 0.51603 0.25423 0.50476 0.17101 0.49629 0.19139 0.51551 0.21144 0.51678 0.21990 0.51614 0.21169 0.50764 0.17299 0.51303 0.18726 0.51189 0.21093 0.47403 0.13178 0.48807 0.18368 -5.5819 -1.0198 3.1067 6.4691 -175.3363 -238.1896 -232.8396 -11.9198 -9.1328 4.4630 40.1189 -22.7344 -17.3844 -11.9198 -9.1328 4.4630 -520.6067 -72.5030 -21.8360 -174.3945 37.9563 40.8417 -147.9430 -23.6657 -18.7687 23.1196 -14148.4179 -5630.9543 -3451.3613 -270.7916 134.5442 -92.5594 -182.8423 212.5218 -151.0506 -3896.0613 -3618.9704 -1520.9950 -130.4142 26.0041 -56.5817 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 885.7074800000009 AuxInfo=1/0/N:15,16,12,24,25,23,14,22,27,26,20,19,13,21,28,18,17,5,4,3,2,1,11,9,10,7,8,6/E:(1,2)(4,5)(9,10)(11,12)(19,20)(21,22)/CRV:1.3,2.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,24.1,27.1/rA:40IIIIBrOOO1O1ONCCC3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;;;s11s12;s12;s14;s14;s7s8s13;s6;s1s16s18;s2s15s18;s9s11;s6;s5s21;s22;s22;s3s25;s4s24;s10s26s27;s12;s12;s13;s11;s15;s16;s23;s23;s24;s25;s7;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.160616 0.000000 7.057889 7.291090 0.000000 6.506311 6.525269 6.149848 0.000000 6.067249 9.029010 10.988802 6.408673 0.000000 3.264062 3.257079 5.465898 5.592352 7.690952 0.000000 7.895638 8.515297 13.213597 8.705798 4.462018 8.598893 0.000000 8.557278 7.549522 13.337851 9.160140 6.390368 8.473503 2.327659 0.000000 5.120148 5.054915 8.612305 4.233102 4.218485 4.731820 4.773045 5.089491 0.000000 6.955785 7.114622 3.327179 3.170897 8.912575 5.646645 11.414647 11.741159 6.726315 0.000000 5.629072 6.617589 10.605304 6.312229 3.172730 6.216137 2.631713 3.656237 2.336323 8.852234 0.000000 5.614961 5.608930 10.929475 7.775635 5.471136 5.752664 3.414157 3.098852 3.630921 9.834152 2.545247 0.000000 6.233660 6.095780 11.094138 7.082927 4.606634 6.331708 2.428530 2.461088 2.864450 9.533707 1.465734 1.580396 0.000000 4.428574 4.429256 9.504669 6.940118 5.695382 4.247892 4.717383 4.463090 3.184956 8.652712 3.040835 1.515552 2.539281 0.000000 4.959610 3.089425 8.942502 6.688994 6.713092 3.738185 5.665641 4.949588 3.355852 8.209817 3.967173 2.538672 3.295393 1.415877 0.000000 3.090038 4.960557 8.870640 6.687203 5.232129 3.741937 5.299408 5.562854 3.400344 8.160087 3.310894 2.543695 3.398468 1.414976 2.443916 0.000000 7.614768 7.357069 12.604439 8.332111 5.160338 7.831686 1.400665 1.246250 4.217017 10.940654 2.481397 2.514590 1.526529 3.855819 4.584379 4.749809 0.000000 3.101186 3.098593 6.773062 5.730418 6.803395 1.405549 7.268336 7.115696 3.784998 6.487354 4.990355 4.348228 4.995453 2.842347 2.453816 2.456475 6.477286 0.000000 2.142756 4.427380 7.524172 6.088440 5.849729 2.452473 6.573656 6.792295 3.687532 7.091428 4.323850 3.831852 4.549006 2.446732 2.817054 1.409156 5.996421 1.417049 0.000000 4.431204 2.139974 7.612883 6.096670 7.205925 2.451384 6.872775 6.300919 3.651836 7.154212 4.846573 3.828657 4.474269 2.448308 1.407081 2.820834 5.867278 1.418417 2.440208 0.000000 5.110638 6.131932 9.433165 4.952160 3.043662 5.483603 3.915704 4.771791 1.272028 7.520665 1.372613 3.410360 2.480596 3.318598 3.960913 3.342178 3.693043 4.444109 3.933119 4.474015 0.000000 3.749192 3.815907 4.421152 4.415723 7.573485 1.426188 9.001393 9.021349 4.637918 4.222634 6.467279 6.515344 6.787122 5.086931 4.585807 4.566777 8.308501 2.433353 3.306765 3.338599 5.478457 0.000000 5.076249 7.211511 9.277188 4.603700 2.033907 6.001316 4.760301 6.063924 2.390120 7.166090 2.501784 4.736220 3.873495 4.559879 5.273413 4.177005 4.902819 5.192059 4.524859 5.555690 1.528685 5.757058 0.000000 4.156713 4.170997 4.980452 3.091275 6.651124 2.503957 8.276082 8.423948 3.645291 3.721113 5.695112 6.216056 6.160681 4.955391 4.544749 4.543836 7.653668 2.882986 3.543839 3.551642 4.541369 1.413173 4.725310 0.000000 4.501293 4.651678 3.095874 4.963698 8.725111 2.386631 10.396660 10.423272 5.983482 3.764541 7.843761 7.892678 8.195864 6.439345 5.897415 5.853352 9.717516 3.678285 4.515068 4.576604 6.813818 1.409081 6.948598 2.463709 0.000000 5.443336 5.618636 2.158923 4.412367 9.027480 3.682164 11.068706 11.200682 6.456600 2.485102 8.466910 8.850879 8.949374 7.465876 6.940571 6.888102 10.455061 4.848413 5.606585 5.675855 7.297991 2.418873 7.235020 2.821530 1.404526 0.000000 5.167498 5.239420 4.432907 2.141113 7.074658 3.762518 9.139353 9.401071 4.417809 2.414267 6.560636 7.421519 7.164993 6.254944 5.857294 5.836540 8.603654 4.289839 4.873592 4.904681 5.276568 2.424866 5.172962 1.409783 2.822616 2.428869 0.000000 5.764029 5.906642 3.105790 3.081371 8.296231 4.256884 10.529681 10.771441 5.823070 1.389993 7.933456 8.680896 8.528841 7.424779 6.961737 6.918277 9.987302 5.133290 5.792801 5.850288 6.660577 2.833701 6.473393 2.474329 2.473429 1.422597 1.419918 0.000000 6.495584 5.619064 11.550017 8.518701 6.480409 6.290203 3.772981 2.749179 4.400712 10.546332 3.456064 1.105031 2.179078 2.177172 2.727099 3.411913 2.642756 4.904238 4.603323 4.121523 4.337592 7.136486 5.740398 6.908374 8.492874 9.496302 8.136140 9.375408 0.000000 5.578852 6.519274 11.471868 8.421543 5.286536 6.281763 3.279728 3.459402 4.327097 10.446127 2.793233 1.105211 2.197575 2.175645 3.432824 2.695196 2.773834 4.896330 4.097386 4.614903 3.828221 7.093587 4.928154 6.849660 8.441191 9.424030 8.054837 9.289322 1.790027 0.000000 6.518296 5.422571 10.675509 6.564879 5.173530 6.077065 3.235063 2.711815 2.478299 9.038783 2.090374 2.182799 1.105899 2.724253 2.984507 3.757473 2.142954 4.812720 4.677997 4.086604 2.576125 6.435072 4.080433 5.741188 7.833037 8.530055 6.694817 8.063656 2.503720 3.088682 0.000000 5.991627 7.604392 11.312270 6.943968 2.593422 7.005409 2.234793 3.888780 3.239408 9.516687 1.025692 3.110307 2.151026 3.791464 4.870103 3.878896 2.642773 5.794876 4.954055 5.764115 2.079635 7.254417 2.660460 6.484886 8.602146 9.199857 7.292032 8.645107 4.010235 3.011202 2.967466 0.000000 6.054058 3.146233 9.656911 7.206243 7.317102 4.618538 5.662990 4.514742 3.821726 8.845734 4.343001 2.745713 3.364360 2.178590 1.094451 3.436650 4.415685 3.442796 3.911492 2.169951 4.475761 5.403627 5.908401 5.295088 6.679261 7.674540 6.529179 7.646708 2.528594 3.760905 2.852387 5.260597 0.000000 3.147200 6.054510 9.539597 7.209544 4.709886 4.623225 4.998413 5.645598 3.897854 8.767658 3.228321 2.755310 3.546760 2.177803 3.436538 1.094033 4.720362 3.445586 2.173454 3.914857 3.472690 5.376198 4.070379 5.297153 6.610755 7.591967 6.500331 7.579724 3.723352 2.472708 4.175641 3.509451 4.342551 0.000000 5.865695 7.513427 9.218419 3.974088 2.562907 6.468434 5.335152 6.555064 2.662645 6.782434 3.246606 5.555476 4.517554 5.372238 5.894124 5.104368 5.461867 5.789633 5.322350 6.087430 2.158777 6.008863 1.099585 4.804253 7.124072 7.214752 4.976582 6.270321 6.487475 5.862222 4.519939 3.449002 6.439703 5.111018 0.000000 4.150059 7.019239 8.469102 4.390095 2.557087 5.346323 5.577678 6.813533 2.741195 6.570670 3.175278 5.026030 4.472403 4.559649 5.260827 3.873880 5.654915 4.688827 3.946545 5.316947 2.163064 5.065571 1.101097 4.147949 6.179193 6.480912 4.617258 5.819477 6.077477 5.165938 4.692108 3.376212 6.052278 3.765418 1.799797 0.000000 4.111571 4.022172 6.075611 3.150877 5.841320 2.790590 7.201124 7.356327 2.559041 4.588802 4.639312 5.252358 5.090980 4.100000 3.781967 3.824774 6.573003 2.600733 3.100523 3.054741 3.501818 2.195089 3.871814 1.095250 3.460863 3.916694 2.175108 3.460385 5.966370 5.919834 4.669235 5.465005 4.513134 4.581141 4.014645 3.451563 0.000000 4.674177 4.844316 3.184753 6.055141 9.496446 2.561037 11.016341 10.964807 6.791833 4.670046 8.519510 8.302164 8.784031 6.803256 6.237949 6.187696 10.300992 3.963213 4.807009 4.875001 7.589800 2.163750 7.787227 3.442251 1.091690 2.190120 3.914028 3.470999 8.844568 8.804872 8.464582 9.269914 7.021476 6.941420 8.054547 6.983659 4.350366 0.000000 8.846712 9.317068 14.193524 9.597136 5.217840 9.546813 0.994787 2.427916 5.709787 12.360600 3.620789 4.185066 3.299859 5.576034 6.482660 6.217101 1.979537 8.201369 7.520269 7.741496 4.881401 9.972026 5.680587 9.245193 11.371033 12.045401 10.096487 11.493506 4.357675 3.999198 4.016009 3.184656 6.377477 5.893433 6.195863 6.528352 8.164725 11.983410 0.000000 7.436081 7.619363 2.669533 4.164633 9.798817 6.082346 12.339030 12.638521 7.642756 0.995766 9.757256 10.637699 10.418107 9.397088 8.917940 8.860467 11.847617 7.067652 7.710318 7.781590 8.440324 4.693412 8.082638 4.444978 3.946892 2.550329 3.254890 1.973985 11.335972 11.236860 9.929604 10.422142 9.566872 9.475025 7.735387 7.431846 5.397913 4.686461 13.292922 0.000000 0.0697934 0.0366888 0.0327797 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 296 296 296 296 296 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 17578 NPrTT= 86869 LenC2= 15237 LenP2D= 47125. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 309 RedAO= T EigKep= 4.76D-04 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 297 297 297 297 297 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -1143.11472356091 -1142.39724329938 0.717480261530 -1141.77415318874 0.623090110634 -1143.31281072543 -1.538657536690 -1143.53952171519 -0.226710989760 -1143.55067628735 -0.011154572156 -1143.56110365881 -0.010427371460 -1143.56300176040 -0.001898101594 -1143.56340001136 -0.000398250962 -1143.56361731161 -0.000217300241 -1143.56369533742 -0.000078025811 -1143.56371158601 -0.000016248597 -1143.56371377499 -0.000002188972 -1143.56371419534 -0.000000420358 -1143.56371426207 -0.000000066722 -1143.56371427335 -0.000000011283 -1143.56371427407 -0.000000000726 -1143.56371427420 -0.000000000122 -1143.56371427425 -0.000000000051 -1143.56371427 19 1.099494107773e+03 -7.348969326354e+03 2.754884179900e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 308781 IEndB= 308781 NGot= 402653184 MDV= 402456834 LenX= 402456834 LenY= 402360912 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. -2.19609490e+00 -4.01237564e-01 1.22226570e+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 38 39 40 53 53 53 53 35 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.009081836 0.004888059 0.011547578 0.010001465 -0.007394376 -0.009287236 0.019263259 -0.000420794 0.001392159 -0.003244289 0.011470540 -0.006751332 0.023236874 0.007949866 0.014495559 0.020289970 -0.027007706 0.017137684 -0.007639925 0.024817051 0.020420820 -0.007381728 -0.029271876 -0.025128465 0.022256655 -0.002711602 -0.040763615 -0.011515331 0.022470533 -0.014062282 0.010065415 0.006961571 0.001697847 0.002116095 -0.017409037 0.001522821 -0.011459135 0.004367518 0.000376143 -0.028045261 0.003949727 0.000305703 0.003385324 -0.007149904 -0.011004962 0.002459498 0.005491103 0.011926899 0.014923430 -0.000782790 0.002350761 -0.003412561 -0.000583351 0.000690990 -0.007636793 0.004177446 0.007296052 -0.007583588 -0.004603335 -0.007974956 -0.025372977 -0.006094108 0.026783733 -0.004524714 0.004845037 -0.002769107 -0.014011199 0.002050713 -0.000571228 -0.005563520 0.019183356 -0.012001056 0.012444633 -0.012655311 0.008234690 -0.012038937 -0.017352090 0.009517854 -0.006440045 -0.002292386 0.000738579 0.009955928 0.009550815 -0.004960267 -0.003400420 -0.000682178 -0.006410497 -0.003541082 0.004031371 0.004443623 0.005876714 0.002180233 -0.002333778 -0.003122330 0.000703296 0.002500966 -0.001425160 -0.002501045 -0.003598669 -0.001255164 0.001851983 0.003530361 -0.004592463 0.000304067 0.004688442 -0.000368187 0.005303623 -0.001762733 -0.004701256 -0.002960542 0.001778107 0.000466726 -0.003430783 0.001987461 -0.009325786 -0.003273385 -0.006071400 0.021778030 0.002028693 0.000086748 0.040763615 0.011375349 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1143.60248190156 -1143.60252652236 -0.000044620799 -1143.60252648266 0.000000039705 -1143.60252677408 -0.000000291421 -1143.60252682818 -0.000000054097 -1143.60252685095 -0.000000022774 -1143.60252685167 -0.000000000718 -1143.60252685179 -0.000000000123 -1143.60252685191 -0.000000000116 -1143.60252685 9 1.097728193287e+03 -7.362799491850e+03 2.762763196521e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 308781 IEndB= 308781 NGot= 402653184 MDV= 402456834 LenX= 402456834 LenY= 402360912 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.848062 -18.820539 -18.806346 -18.801519 -18.764777 -14.058886 -10.073473 -10.036201 -10.001274 -9.995056 -9.994685 -9.987148 -9.978105 -9.976484 -9.976284 -9.973351 -9.964956 -9.949918 -9.943861 -9.939749 -9.938449 -9.931055 -9.927761 -1.053100 -1.005888 -0.990109 -0.978792 -0.974086 -0.883504 -0.823339 -0.805964 -0.777221 -0.755770 -0.732126 -0.726535 -0.721834 -0.698611 -0.667660 -0.656027 -0.654099 -0.647251 -0.645507 -0.635669 -0.597043 -0.583014 -0.567207 -0.562853 -0.559219 -0.544819 -0.520540 -0.516248 -0.500521 -0.475134 -0.460341 -0.457104 -0.453526 -0.449269 -0.441273 -0.433160 -0.431249 -0.410088 -0.400839 -0.397932 -0.393632 -0.391535 -0.388580 -0.386650 -0.380370 -0.372310 -0.368453 -0.365026 -0.363169 -0.348941 -0.347503 -0.343496 -0.341690 -0.328246 -0.323647 -0.311173 -0.310587 -0.294370 -0.289713 -0.282512 -0.275008 -0.274870 -0.264990 -0.262920 -0.262224 -0.248088 -0.245642 -0.245472 -0.239956 -0.236604 -0.230921 -0.225572 -0.224231 -0.219004 -0.197786 -0.099079 -0.094326 -0.088828 -0.076796 -0.073901 -0.065285 -0.064052 -0.060931 -0.058299 -0.051647 -0.038927 -0.002178 0.015480 0.017728 0.021624 0.028700 0.032321 0.036716 0.039624 0.041949 0.045345 0.047163 0.052759 0.056758 0.057632 0.061456 0.063379 0.068662 0.070963 0.076511 0.081487 0.084777 0.088828 0.096270 0.100284 0.116097 0.122357 0.128765 0.130459 0.135797 0.140678 0.144716 0.148965 0.154504 0.158295 0.165411 0.168840 0.176994 0.194267 0.199326 0.202707 0.211527 0.216883 0.229136 0.236551 0.242988 0.252522 0.258278 0.261769 0.273045 0.278922 0.281338 0.291511 0.292063 0.298969 0.302530 0.311862 0.315981 0.319679 0.324666 0.334160 0.337171 0.343787 0.346658 0.349378 0.355589 0.361980 0.368756 0.373599 0.377287 0.379453 0.384225 0.387470 0.391233 0.398973 0.401170 0.408705 0.413397 0.415074 0.426973 0.431587 0.432520 0.436013 0.438864 0.446295 0.451875 0.455339 0.467329 0.475734 0.477254 0.479956 0.486362 0.491107 0.492613 0.512143 0.521381 0.528263 0.529384 0.536962 0.544302 0.549976 0.568567 0.584229 0.587166 0.601476 0.608650 0.623768 0.629889 0.646739 0.654310 0.659381 0.665212 0.670691 0.677681 0.698750 0.704066 0.717474 0.739519 0.749693 0.758465 0.768295 0.775337 0.784201 0.792332 0.802426 0.808811 0.816100 0.830795 0.838787 0.849415 0.853198 0.861990 0.870488 0.878357 0.897689 0.914694 0.936826 0.937772 0.950440 0.969087 0.990205 0.994887 1.006078 1.009831 1.017585 1.031865 1.045004 1.057015 1.069219 1.081775 1.093494 1.106941 1.116196 1.123874 1.144356 1.168618 1.183391 1.207106 1.225817 1.252792 1.264515 1.277863 1.304658 1.333648 1.371666 1.424018 1.469205 1.498311 1.582559 1.671445 1.716196 1.733071 1.803969 6.689611 12.708251 13.214797 13.717810 13.732465 22.241596 22.285608 22.370802 22.407946 22.500905 22.519131 22.552165 22.555259 22.563601 22.574246 22.617526 22.622589 22.640854 22.678432 22.683813 22.769678 22.774234 31.473602 41.421368 41.503662 41.518825 41.544008 41.562152 29.116107 29.115310 29.116102 29.116783 29.117171 22.044688 15.956426 15.957669 15.955716 15.956366 15.957737 15.957070 15.956143 15.956654 15.956099 15.956990 15.956890 15.954931 15.956083 15.953540 15.953551 15.953689 15.953488 2.509985 2.533485 2.567285 2.440597 2.846845 2.101918 1.518524 1.571788 0.990904 1.389142 1.345432 1.358799 1.611243 1.630656 1.338285 0.895329 0.754719 1.503552 0.924918 1.034251 1.759973 1.662394 1.463393 1.570319 1.427287 1.563124 1.699168 1.490942 1.348270 1.282198 1.351552 1.474288 1.674755 1.413872 2.017663 1.464381 1.427279 1.556792 1.352980 1.368954 1.222819 1.306193 1.223057 1.412245 1.516309 1.937912 1.268121 1.192990 1.707654 1.547676 1.532572 1.573587 1.633833 1.995811 1.194047 1.974195 1.776500 0.871762 1.165873 1.474123 2.202260 0.883225 1.217082 0.651618 0.861880 0.620524 0.788549 1.849551 0.743560 1.721722 0.972494 0.868269 1.215574 0.893512 1.734559 1.424691 1.371240 1.977044 1.461372 1.409781 1.739956 1.287975 1.405219 1.402661 1.935548 1.822621 1.374412 0.810230 0.543801 0.324695 0.378466 0.390715 0.548299 0.461744 0.325780 0.445390 0.513247 0.713960 1.122321 0.412832 1.224052 0.565239 0.412725 0.789810 1.088921 1.321699 1.761371 1.498473 1.524744 1.488488 1.600166 1.744216 1.461766 1.439687 1.509383 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2.539407 2.789604 2.822797 2.679633 2.876122 2.500301 2.523855 2.560482 2.626950 2.384456 2.625386 2.600928 2.517327 2.664668 2.627047 2.824019 2.685710 2.543114 2.604483 2.508935 2.662414 2.457039 2.923324 2.789056 3.146027 3.446608 2.948326 4.895168 5.173342 5.131016 5.171441 5.425058 3.165643 2.827048 2.863300 2.964258 2.984545 57.381526 57.402486 57.403725 57.403673 57.398882 57.390836 57.347481 57.339258 57.369659 57.396757 57.392274 57.388597 57.380209 57.380012 57.383833 57.384490 57.381653 80.073249 105.852920 105.842087 105.844666 105.844017 105.839263 1.097728193287D+03 PT22537.900S 2017-06-30T21:03:51.000+02:00 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 38 39 40 I I I I Br O O O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.165882 0.172200 0.161641 0.172099 0.078891 -0.253362 -0.396763 -0.212598 -0.198497 -0.382305 -0.370325 -0.654117 -0.136280 0.566353 -0.366185 -0.351022 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18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|5 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.03733 0.96498 1.00591 1.01224 0.80552 0.71982 0.77638 0.45474 0.02777 0.02632 0.01858 1.03713 0.96524 0.98492 1.00623 0.83315 0.69048 0.75840 0.49689 0.02643 0.02494 0.02079 1.03836 0.96694 0.70672 1.05972 1.06219 0.29898 0.83403 0.84809 0.00865 0.02379 0.02573 1.03529 0.95708 0.99614 0.83135 0.99759 0.71316 0.49066 0.75887 0.03707 0.01686 0.02831 1.21472 0.77065 1.15894 1.28545 1.21282 0.38107 0.50623 0.43152 0.02202 0.01903 0.02202 1.13227 0.85940 0.93995 0.91211 1.00921 1.13267 1.30829 0.19305 0.34943 0.44384 1.13234 0.85941 0.95202 0.88525 1.04690 1.19203 1.21191 0.27056 0.42169 0.45774 1.13256 0.85911 0.98018 0.85265 1.24486 1.07791 1.04797 0.36970 0.33319 0.30945 1.13252 0.85917 0.97058 0.88227 1.13600 1.19123 1.04654 0.33992 0.38992 0.31177 1.13231 0.85940 0.94975 0.90303 1.03680 1.13826 1.28100 0.21745 0.37953 0.49469 1.15914 0.83113 0.82421 0.71310 1.01519 1.01740 1.08707 0.15407 0.24988 0.33334 1.17427 0.81411 0.72256 0.72648 0.88255 0.86422 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1.17432 0.81407 0.75105 0.53979 0.90015 0.91475 0.82367 0.05432 0.15959 0.20215 1.17447 0.81402 0.73435 0.71604 0.75830 0.91332 0.86833 0.08683 0.13693 0.27215 1.17447 0.81397 0.73405 0.74877 0.87646 0.83251 0.83005 0.06983 0.16239 0.26429 1.17438 0.81401 0.76922 0.29256 0.89063 0.81665 0.84304 -0.23529 -0.03145 0.10715 0.50877 0.23079 0.51192 0.25758 0.50332 0.18383 0.47626 0.16986 0.51251 0.23040 0.51316 0.22276 0.50303 0.17940 0.50307 0.17730 0.50336 0.17110 0.50794 0.21295 0.46763 0.13334 0.47365 0.17987 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 I I I I Br O O O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.150417 0.155402 0.126794 0.137612 -0.024473 -0.280214 -0.429839 -0.207582 -0.259926 -0.392221 -0.384533 -0.618801 -0.140085 0.549205 -0.328237 -0.348323 0.162375 0.522437 -0.490721 -0.474105 0.324035 0.344614 -0.762470 -0.241289 -0.333865 -0.474737 -0.506796 0.559097 0.260435 0.230506 0.312848 0.353884 0.257095 0.264083 0.317575 0.319624 0.325545 0.279114 0.399035 0.346480 0.00000 -1.45046566e+00 -1.13340724e-01 7.69929799e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.6867 -0.2881 1.9570 4.1838 -192.0107 -237.5478 -234.4433 -3.3875 -5.4780 0.4631 29.3233 -16.2139 -13.1094 -3.3875 -5.4780 0.4631 -332.4476 -126.1407 -39.8275 -112.6625 16.6627 39.8254 -96.3334 -49.5969 -41.3891 34.4950 -14823.8672 -6103.0371 -3437.4925 -462.6085 76.5727 -263.7115 -183.0148 468.8643 -85.0406 -4026.2048 -3693.9924 -1584.8579 -177.6701 178.9492 -137.8352 0 -1143.6025269 8.784E-9 2.538E-5 21.8011238,-12.0546178,-9.746506,-2.5185526,-4.0727547,0.3443351 C01 [X(C17H12Br1I4N1O5)] -1.4504657 -0.1133407 0.7699298 @ 0.000003956 -0.000001017 -0.000013706 -0.000005086 -0.000008049 0.000006012 0.000003382 0.000003452 -0.000008441 0.000000198 -0.000007924 0.000001286 -0.000006507 -0.000009971 0.000013051 0.000022829 0.000051139 0.000067027 0.000014982 -0.000020818 -0.000006089 -0.000014626 -0.000009318 -0.000005940 0.000079159 -0.000021445 -0.000040753 -0.000001456 0.000002616 -0.000007157 -0.000001325 -0.000011513 -0.000061570 0.000013667 -0.000032831 0.000024911 0.000018895 0.000060420 0.000005577 -0.000011413 -0.000002364 -0.000013713 -0.000002135 0.000017343 0.000008913 0.000000451 0.000019871 0.000004542 0.000010242 0.000020334 0.000032061 -0.000019518 -0.000030488 -0.000058351 0.000016539 -0.000009894 0.000015286 -0.000001285 0.000014733 -0.000001253 -0.000133188 0.000010100 0.000120637 -0.000015672 -0.000031814 -0.000023569 0.000002114 -0.000025440 -0.000035329 0.000009268 0.000014533 0.000009789 -0.000006096 0.000000150 -0.000004956 -0.000011071 -0.000004070 -0.000007130 -0.000005218 0.000023390 -0.000011099 0.000013035 -0.000014882 0.000001584 -0.000012864 0.000013616 -0.000003489 0.000003229 -0.000003268 0.000003252 0.000007335 -0.000012155 -0.000000833 0.000030508 0.000010361 0.000021612 -0.000000046 -0.000010096 0.000005368 0.000005010 -0.000006131 0.000004451 0.000013211 -0.000000152 -0.000012278 -0.000008258 0.000008809 -0.000014228 -0.000007649 -0.000005530 -0.000007984 0.000009046 0.000004461 -0.000007444 -0.000007225 0.000001419 0.000005373 -0.000006417 0.000002426 -0.000005421 885.7074800000009 AuxInfo=1/0/N:15,16,12,24,25,23,14,22,27,26,20,19,13,21,28,18,17,5,4,3,2,1,11,9,10,7,8,6/E:(1,2)(4,5)(9,10)(11,12)(19,20)(21,22)/CRV:1.3,2.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,24.1,27.1/rA:40IIIIBrOOO1O1ONCCC3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;;;s11s12;s12;s14;s14;s7s8s13;s6;s1s16s18;s2s15s18;s9s11;s6;s5s21;s22;s22;s3s25;s4s24;s10s26s27;s12;s12;s13;s11;s15;s16;s23;s23;s24;s25;s7;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000125131 EM64L-G09RevD.01 18-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C17H12BrI4NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 885.7074800000009 0 1 AuxInfo=1/0/N:15,16,12,24,25,23,14,22,27,26,20,19,13,21,28,18,17,5,4,3,2,1,11,9,10,7,8,6/E:(1,2)(4,5)(9,10)(11,12)(19,20)(21,22)/CRV:1.3,2.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,24.1,27.1/rA:40IIIIBrOOO1O1ONCCC3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;;;s11s12;s12;s14;s14;s7s8s13;s6;s1s16s18;s2s15s18;s9s11;s6;s5s21;s22;s22;s3s25;s4s24;s10s26s27;s12;s12;s13;s11;s15;s16;s23;s23;s24;s25;s7;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7528.inp" -scrdir="/scratch/" chk=000125131-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000125131 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 40 127 127 127 127 79 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 126.9004000 126.9004000 126.9004000 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 5 5 5 3 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000418 0.000092 0.100459 0.027458 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.021727e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2358.7055638444 309 695 309 98 98 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 885.7074800000009 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6.312229 3.172731 6.216137 2.631712 3.656236 2.336323 8.852234 0.000000 5.614961 5.608930 10.929475 7.775635 5.471137 5.752664 3.414157 3.098852 3.630920 9.834152 2.545247 0.000000 6.233660 6.095780 11.094138 7.082928 4.606634 6.331708 2.428529 2.461088 2.864450 9.533706 1.465734 1.580396 0.000000 4.428574 4.429258 9.504669 6.940118 5.695383 4.247893 4.717382 4.463090 3.184956 8.652712 3.040835 1.515551 2.539281 0.000000 4.959611 3.089426 8.942502 6.688995 6.713092 3.738186 5.665640 4.949588 3.355852 8.209817 3.967173 2.538672 3.295393 1.415878 0.000000 3.090038 4.960557 8.870640 6.687203 5.232129 3.741938 5.299408 5.562855 3.400344 8.160087 3.310894 2.543695 3.398468 1.414976 2.443917 0.000000 7.614768 7.357069 12.604439 8.332111 5.160338 7.831686 1.400665 1.246250 4.217016 10.940653 2.481397 2.514590 1.526529 3.855819 4.584378 4.749810 0.000000 3.101187 3.098593 6.773062 5.730419 6.803396 1.405550 7.268336 7.115696 3.784999 6.487355 4.990355 4.348228 4.995453 2.842347 2.453817 2.456475 6.477286 0.000000 2.142757 4.427380 7.524172 6.088440 5.849730 2.452473 6.573656 6.792295 3.687533 7.091428 4.323850 3.831852 4.549006 2.446733 2.817054 1.409156 5.996421 1.417049 0.000000 4.431204 2.139975 7.612884 6.096670 7.205925 2.451385 6.872774 6.300919 3.651836 7.154212 4.846573 3.828656 4.474268 2.448308 1.407080 2.820834 5.867277 1.418417 2.440208 0.000000 5.110637 6.131932 9.433165 4.952160 3.043662 5.483603 3.915703 4.771790 1.272028 7.520665 1.372612 3.410360 2.480596 3.318597 3.960913 3.342177 3.693042 4.444109 3.933119 4.474014 0.000000 3.749192 3.815907 4.421152 4.415723 7.573485 1.426188 9.001392 9.021349 4.637918 4.222634 6.467279 6.515343 6.787122 5.086931 4.585807 4.566776 8.308500 2.433353 3.306765 3.338599 5.478456 0.000000 5.076249 7.211511 9.277188 4.603700 2.033908 6.001317 4.760301 6.063924 2.390120 7.166089 2.501785 4.736221 3.873495 4.559879 5.273414 4.177006 4.902820 5.192059 4.524860 5.555690 1.528685 5.757058 0.000000 4.156714 4.170997 4.980452 3.091275 6.651125 2.503958 8.276082 8.423948 3.645291 3.721113 5.695113 6.216056 6.160680 4.955392 4.544749 4.543837 7.653668 2.882987 3.543840 3.551643 4.541369 1.413172 4.725310 0.000000 4.501294 4.651678 3.095874 4.963698 8.725111 2.386630 10.396660 10.423272 5.983482 3.764541 7.843760 7.892677 8.195864 6.439345 5.897415 5.853352 9.717516 3.678285 4.515068 4.576604 6.813818 1.409081 6.948598 2.463709 0.000000 5.443336 5.618636 2.158923 4.412366 9.027480 3.682164 11.068705 11.200681 6.456600 2.485101 8.466909 8.850878 8.949374 7.465876 6.940571 6.888102 10.455060 4.848413 5.606585 5.675855 7.297991 2.418873 7.235019 2.821529 1.404526 0.000000 5.167498 5.239420 4.432907 2.141113 7.074658 3.762518 9.139352 9.401071 4.417809 2.414267 6.560635 7.421519 7.164992 6.254944 5.857294 5.836540 8.603653 4.289839 4.873592 4.904681 5.276567 2.424866 5.172961 1.409783 2.822616 2.428869 0.000000 5.764029 5.906641 3.105789 3.081371 8.296232 4.256884 10.529681 10.771441 5.823071 1.389993 7.933456 8.680896 8.528841 7.424780 6.961737 6.918277 9.987302 5.133291 5.792801 5.850288 6.660577 2.833701 6.473393 2.474329 2.473429 1.422596 1.419919 0.000000 6.495584 5.619065 11.550017 8.518702 6.480409 6.290203 3.772981 2.749179 4.400711 10.546332 3.456064 1.105031 2.179078 2.177172 2.727098 3.411913 2.642756 4.904237 4.603323 4.121523 4.337591 7.136486 5.740398 6.908374 8.492874 9.496302 8.136139 9.375408 0.000000 5.578853 6.519274 11.471868 8.421543 5.286537 6.281764 3.279728 3.459401 4.327096 10.446127 2.793233 1.105210 2.197574 2.175644 3.432824 2.695196 2.773834 4.896330 4.097386 4.614903 3.828220 7.093587 4.928155 6.849660 8.441191 9.424030 8.054837 9.289323 1.790026 0.000000 6.518296 5.422571 10.675509 6.564879 5.173531 6.077065 3.235063 2.711815 2.478298 9.038782 2.090374 2.182800 1.105900 2.724254 2.984507 3.757474 2.142954 4.812720 4.677997 4.086603 2.576125 6.435072 4.080433 5.741188 7.833037 8.530054 6.694816 8.063656 2.503721 3.088682 0.000000 5.991627 7.604392 11.312269 6.943968 2.593422 7.005409 2.234793 3.888780 3.239407 9.516686 1.025692 3.110307 2.151026 3.791464 4.870103 3.878897 2.642773 5.794876 4.954055 5.764114 2.079634 7.254417 2.660460 6.484886 8.602145 9.199856 7.292031 8.645107 4.010235 3.011203 2.967466 0.000000 6.054059 3.146233 9.656912 7.206244 7.317102 4.618539 5.662990 4.514742 3.821726 8.845734 4.343001 2.745713 3.364360 2.178590 1.094451 3.436650 4.415684 3.442796 3.911492 2.169951 4.475760 5.403627 5.908401 5.295089 6.679261 7.674540 6.529179 7.646708 2.528593 3.760904 2.852387 5.260597 0.000000 3.147200 6.054510 9.539596 7.209544 4.709887 4.623225 4.998413 5.645598 3.897854 8.767657 3.228321 2.755310 3.546760 2.177803 3.436538 1.094033 4.720362 3.445586 2.173454 3.914856 3.472690 5.376197 4.070380 5.297153 6.610755 7.591966 6.500330 7.579724 3.723352 2.472709 4.175642 3.509452 4.342551 0.000000 5.865695 7.513427 9.218418 3.974088 2.562907 6.468434 5.335152 6.555063 2.662645 6.782433 3.246606 5.555476 4.517554 5.372238 5.894124 5.104368 5.461867 5.789633 5.322351 6.087430 2.158777 6.008863 1.099584 4.804253 7.124071 7.214751 4.976581 6.270321 6.487475 5.862222 4.519938 3.449001 6.439703 5.111018 0.000000 4.150059 7.019240 8.469102 4.390095 2.557087 5.346323 5.577678 6.813533 2.741196 6.570670 3.175278 5.026031 4.472404 4.559649 5.260828 3.873881 5.654915 4.688827 3.946546 5.316947 2.163064 5.065571 1.101097 4.147950 6.179193 6.480912 4.617258 5.819478 6.077477 5.165938 4.692108 3.376211 6.052279 3.765418 1.799797 0.000000 4.111570 4.022172 6.075610 3.150877 5.841321 2.790590 7.201124 7.356328 2.559042 4.588801 4.639312 5.252358 5.090980 4.100000 3.781968 3.824774 6.573003 2.600733 3.100523 3.054741 3.501819 2.195088 3.871814 1.095250 3.460862 3.916693 2.175108 3.460385 5.966370 5.919834 4.669236 5.465005 4.513134 4.581140 4.014645 3.451564 0.000000 4.674177 4.844317 3.184753 6.055141 9.496446 2.561037 11.016340 10.964807 6.791833 4.670046 8.519510 8.302163 8.784030 6.803256 6.237949 6.187696 10.300991 3.963213 4.807009 4.875002 7.589800 2.163750 7.787227 3.442252 1.091690 2.190120 3.914028 3.470999 8.844568 8.804872 8.464582 9.269914 7.021477 6.941419 8.054547 6.983659 4.350365 0.000000 8.846713 9.317068 14.193524 9.597137 5.217840 9.546814 0.994788 2.427915 5.709787 12.360600 3.620789 4.185067 3.299859 5.576034 6.482660 6.217101 1.979537 8.201369 7.520269 7.741495 4.881401 9.972025 5.680587 9.245193 11.371033 12.045401 10.096487 11.493506 4.357675 3.999198 4.016009 3.184656 6.377476 5.893433 6.195864 6.528352 8.164725 11.983411 0.000000 7.436081 7.619363 2.669533 4.164632 9.798817 6.082346 12.339029 12.638521 7.642757 0.995766 9.757256 10.637698 10.418107 9.397089 8.917940 8.860467 11.847616 7.067652 7.710318 7.781590 8.440323 4.693412 8.082637 4.444978 3.946892 2.550329 3.254891 1.973985 11.335972 11.236860 9.929603 10.422141 9.566873 9.475025 7.735387 7.431846 5.397913 4.686461 13.292922 0.000000 C17H12BrI4NO5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 885.7074800000009 AuxInfo=1/0/N:15,16,12,24,25,23,14,22,27,26,20,19,13,21,28,18,17,5,4,3,2,1,11,9,10,7,8,6/E:(1,2)(4,5)(9,10)(11,12)(19,20)(21,22)/CRV:1.3,2.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,24.1,27.1/rA:40IIIIBrOOO1O1ONCCC3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;;;s11s12;s12;s14;s14;s7s8s13;s6;s1s16s18;s2s15s18;s9s11;s6;s5s21;s22;s22;s3s25;s4s24;s10s26s27;s12;s12;s13;s11;s15;s16;s23;s23;s24;s25;s7;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.0697934 0.0366888 0.0327797 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= 17578 NPrTT= 86869 LenC2= 15237 LenP2D= 47125. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 309 RedAO= T EigKep= 4.76D-04 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 297 297 297 297 297 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -1143.18016829352 -1142.65978420946 0.520384084058 -1143.30927055005 -0.649486340594 -1143.46483998619 -0.155569436135 -1143.57636057261 -0.111520586418 -1143.59760161913 -0.021241046523 -1143.60183344380 -0.004231824671 -1143.60243663271 -0.000603188912 -1143.60250192858 -0.000065295865 -1143.60250930442 -0.000007375842 -1143.60251126313 -0.000001958716 -1143.60251163500 -0.000000371866 -1143.60251170307 -0.000000068074 -1143.60251170986 -0.000000006791 -1143.60251171105 -0.000000001181 -1143.60251171118 -0.000000000130 -1143.60251171113 0.000000000044 -1143.60251171 17 1.097728245737e+03 -7.362800559002e+03 2.762764237709e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 309277 IEndB= 309277 NGot= 402653184 MDV= 402456338 LenX= 402456338 LenY= 402360416 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 402652471 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. 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= 770000000 NMat= 123 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= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 121 vectors produced by pass 0 Test12= 2.07D-14 1.00D-09 XBig12= 7.66D+02 7.61D+00. AX will form 121 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 2.07D-14 1.00D-09 XBig12= 2.04D+02 3.24D+00. 120 vectors produced by pass 2 Test12= 2.07D-14 1.00D-09 XBig12= 1.35D+00 1.27D-01. 120 vectors produced by pass 3 Test12= 2.07D-14 1.00D-09 XBig12= 1.81D-03 3.18D-03. 116 vectors produced by pass 4 Test12= 2.07D-14 1.00D-09 XBig12= 4.75D-07 5.11D-05. 27 vectors produced by pass 5 Test12= 2.07D-14 1.00D-09 XBig12= 6.90D-11 5.61D-07. 3 vectors produced by pass 6 Test12= 2.07D-14 1.00D-09 XBig12= 1.21D-14 1.44D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 627 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 326.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 434.676 -10.691 286.414 -17.842 -22.537 257.793 725.382 -31.153 515.684 -17.351 -54.153 489.759 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10869.500S 2017-07-18T10:41:16.000+02:00 -18.84806 -18.82053 -18.80634 -18.80152 -18.76477 -14.05888 -10.07347 -10.03620 -10.00126 -9.99505 -9.99468 -9.98715 -9.97810 -9.97648 -9.97629 -9.97335 -9.96494 -9.94992 -9.94386 -9.93975 -9.93845 -9.93105 -9.92776 -1.05310 -1.00588 -0.99010 -0.97879 -0.97408 -0.88350 -0.82334 -0.80596 -0.77722 -0.75577 -0.73212 -0.72653 -0.72183 -0.69860 -0.66766 -0.65602 -0.65409 -0.64724 -0.64550 -0.63566 -0.59704 -0.58301 -0.56720 -0.56285 -0.55921 -0.54481 -0.52053 -0.51625 -0.50051 -0.47513 -0.46034 -0.45710 -0.45352 -0.44927 -0.44127 -0.43316 -0.43125 -0.41008 -0.40083 -0.39793 -0.39363 -0.39153 -0.38858 -0.38665 -0.38036 -0.37231 -0.36844 -0.36502 -0.36316 -0.34893 -0.34750 -0.34349 -0.34169 -0.32824 -0.32364 -0.31117 -0.31058 -0.29436 -0.28970 -0.28250 -0.27501 -0.27487 -0.26499 -0.26292 -0.26222 -0.24805 -0.24563 -0.24547 -0.23994 -0.23660 -0.23091 -0.22556 -0.22422 -0.21899 -0.19778 -0.09907 -0.09432 -0.08883 -0.07679 -0.07390 -0.06528 -0.06404 -0.06093 -0.05828 -0.05164 -0.03892 -0.00218 0.01548 0.01775 0.02150 0.02881 0.03235 0.03671 0.03964 0.04195 0.04533 0.04714 0.05274 0.05675 0.05760 0.06146 0.06339 0.06873 0.07099 0.07653 0.08150 0.08480 0.08883 0.09628 0.10029 0.11609 0.12235 0.12879 0.13046 0.13580 0.14069 0.14470 0.14897 0.15450 0.15830 0.16541 0.16885 0.17698 0.19426 0.19933 0.20272 0.21153 0.21687 0.22914 0.23652 0.24298 0.25251 0.25825 0.26175 0.27303 0.27891 0.28131 0.29149 0.29200 0.29896 0.30251 0.31184 0.31598 0.31967 0.32466 0.33413 0.33713 0.34379 0.34667 0.34934 0.35560 0.36195 0.36876 0.37360 0.37729 0.37944 0.38422 0.38745 0.39122 0.39899 0.40116 0.40871 0.41338 0.41505 0.42695 0.43156 0.43250 0.43601 0.43884 0.44629 0.45185 0.45535 0.46730 0.47572 0.47723 0.47994 0.48635 0.49112 0.49261 0.51214 0.52139 0.52827 0.52940 0.53694 0.54433 0.54999 0.56855 0.58423 0.58714 0.60146 0.60863 0.62377 0.62986 0.64672 0.65435 0.65934 0.66520 0.67068 0.67767 0.69875 0.70405 0.71743 0.73953 0.74969 0.75849 0.76826 0.77532 0.78415 0.79232 0.80240 0.80880 0.81601 0.83078 0.83875 0.84939 0.85315 0.86198 0.87046 0.87834 0.89769 0.91468 0.93681 0.93776 0.95043 0.96910 0.99021 0.99489 1.00606 1.00989 1.01762 1.03186 1.04501 1.05702 1.06920 1.08176 1.09350 1.10696 1.11619 1.12382 1.14438 1.16860 1.18339 1.20710 1.22582 1.25282 1.26453 1.27787 1.30459 1.33364 1.37165 1.42401 1.46921 1.49831 1.58257 1.67146 1.71620 1.73308 1.80397 6.68961 12.70827 13.21481 13.71783 13.73247 22.24160 22.28561 22.37081 22.40795 22.50091 22.51913 22.55217 22.55526 22.56360 22.57425 22.61753 22.62259 22.64086 22.67843 22.68382 22.76968 22.77424 31.47360 41.42137 41.50367 41.51883 41.54401 41.56216 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 I I I I Br O O O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.150416 0.155563 0.126777 0.137570 -0.024466 -0.280229 -0.429826 -0.207591 -0.259929 -0.392200 -0.384530 -0.618658 -0.140136 0.549234 -0.328465 -0.348663 0.162380 0.522566 -0.490410 -0.474239 0.324060 0.344511 -0.762471 -0.241518 -0.333963 -0.474560 -0.506422 0.558877 0.260394 0.230458 0.312844 0.353876 0.257104 0.264169 0.317558 0.319632 0.325662 0.279124 0.399033 0.346468 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 I I I I Br O O O O O N C C C C C C C C C C C C C C C C C 0.150416 0.155563 0.126777 0.137570 -0.024466 -0.280229 -0.030793 -0.207591 -0.259929 -0.045732 -0.030655 -0.127806 0.172708 0.549234 -0.071361 -0.084494 0.162380 0.522566 -0.490410 -0.474239 0.324060 0.344511 -0.125281 0.084144 -0.054839 -0.474560 -0.506422 0.558877 0.00000 1.51736261e+00 1.79820755e-02 6.37386506e-01 4.34676196e+02 -1.06914290e+01 2.86414292e+02 -1.78418452e+01 -2.25365286e+01 2.57793192e+02 -2.9534 -0.6257 -0.0007 -0.0004 -0.0003 3.1210 9.0193 9.9705 13.8119 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.9855 9.8787 13.7790 15.1862 22.1015 29.8498 38.1061 39.6708 45.2341 70.0252 70.8871 73.7760 84.8569 97.6649 100.2738 114.7709 119.0834 139.5956 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