Gaussian 09 GINC-KIMIK2100 CBGUSER 000156711 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 272.16819999999984 0 1 AuxInfo=1/0/N:15,16,20,21,17,18,12,6,13,8,19,7,14,10,9,11,5,2,4,3,1/E:(1,2)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:37OOOOO1CC3C3C3C3C3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;;s1s8;s2s7s8;s4s9;s8;s12;s3s11s13;s6;s6;s13;s17;s3s5s18;s2;s4;s6;s12;s15;s15;s15;s16;s16;s16;s17;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17829.inp" -scrdir="/scratch/" chk=000156711.chk nprocshared=8 mem=21GB #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 000156711 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 3 4 4 5 6 6 6 6 7 8 8 8 9 11 12 12 13 13 15 15 15 16 16 16 17 17 18 18 20 20 20 21 21 21 7 9 10 20 14 19 11 21 19 7 15 16 22 10 9 10 12 11 14 13 23 14 17 24 25 26 27 28 29 18 30 19 31 32 33 34 35 36 37 1.3584 1.363 1.34 1.4366 1.4145 1.3905 1.3619 1.4264 1.2261 1.4703 1.5486 1.5487 1.0984 1.3756 1.3918 1.4203 1.4088 1.3927 1.3975 1.4036 1.0862 1.3949 1.4546 1.0955 1.095 1.0957 1.0957 1.095 1.0955 1.335 1.0845 1.4738 1.0846 1.0934 1.0949 1.0927 1.0953 1.0936 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 7 10 14 11 7 7 7 15 15 16 1 1 6 9 9 10 1 1 8 2 2 7 4 4 9 8 8 13 12 12 14 3 3 11 6 6 6 24 24 25 6 6 6 27 27 28 13 13 18 17 17 19 3 3 5 2 2 2 32 32 33 4 4 4 35 35 36 1 2 3 4 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 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 20 20 20 21 21 21 21 21 21 9 20 19 21 15 16 22 16 22 22 6 10 10 10 12 12 8 11 11 7 8 8 9 14 14 13 23 23 14 17 17 11 13 13 24 25 26 25 26 26 27 28 29 28 29 29 18 30 30 19 31 31 5 18 18 32 33 34 33 34 34 35 36 37 36 37 37 106.9071 117.8117 121.9147 117.0483 113.1941 113.1962 108.0508 108.9632 106.5071 106.4922 116.0047 110.7416 133.2536 105.7446 118.765 135.4904 110.209 125.546 124.245 125.2106 128.3916 106.3977 122.3662 122.3005 115.3332 118.8209 120.5367 120.6405 119.8049 121.4422 118.7529 116.7395 120.2296 123.031 110.5757 110.77 111.2067 108.1296 107.7847 108.2558 111.1949 110.7653 110.5658 108.2588 107.8001 108.1389 120.4503 118.9607 120.5889 121.9417 120.6353 117.423 122.0409 116.7108 121.2483 107.9043 110.7832 110.3407 108.6996 108.5033 110.5261 111.4381 108.0542 110.2705 108.3859 110.3426 108.2463 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 7 7 20 20 10 10 10 19 19 14 14 21 21 11 11 11 15 15 16 16 22 22 7 7 7 16 16 16 22 22 22 7 7 7 15 15 15 22 22 22 1 1 6 6 10 10 12 12 9 9 12 12 9 9 10 10 1 1 8 8 4 4 9 9 8 8 23 23 12 12 17 17 12 12 14 14 13 13 30 30 17 17 31 31 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 7 7 9 9 10 10 20 20 20 14 14 19 19 11 11 21 21 21 7 7 7 7 7 7 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 10 10 10 10 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 14 14 14 14 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 6 10 8 11 7 8 32 33 34 11 13 5 18 9 14 35 36 37 1 10 1 10 1 10 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 2 8 2 8 1 11 1 11 2 7 2 7 13 23 13 23 4 14 4 14 3 13 3 13 14 17 14 17 3 11 3 11 18 30 18 30 19 31 19 31 3 5 3 5 -179.9427 0.0213 -0.016 179.9712 -120.0466 59.9963 164.0695 45.1887 -77.5411 -179.9676 0.0391 -179.959 -0.0375 -60.0037 119.9446 -38.8694 -157.8428 84.029 62.2621 -117.6918 -62.3655 117.6806 179.9569 0.003 55.9387 175.7962 -63.771 -177.1673 -57.3098 63.123 -62.6537 57.2037 177.6365 63.8202 -175.7543 -55.8947 -63.0726 57.3529 177.2125 -177.5958 -57.1702 62.6894 -179.9831 -0.0182 -0.0274 179.9375 0.005 -179.9824 179.9833 -0.0041 179.9712 0.0078 -0.0016 -179.9651 0.0102 -179.4904 179.9804 0.4798 -0.0431 -179.9948 179.9423 -0.0093 0.0726 -179.9344 -179.9758 0.0172 -0.0027 179.9931 179.4974 -0.5068 179.981 -0.0117 -0.0149 179.9924 179.9955 -0.0081 -0.0087 179.9877 0.0093 179.9941 -179.9871 -0.0022 0.0134 179.9355 -179.9719 -0.0498 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 202 222 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= 12561 NPrTT= 64750 LenC2= 10996 LenP2D= 35272. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.89D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00125 0.00230 0.00232 0.00488 0.00768 0.01165 0.01434 0.01711 0.01759 0.01820 0.01835 0.02006 0.02007 0.02020 0.02042 0.02117 0.02140 0.02163 0.02187 0.02218 0.02304 0.02363 0.02594 0.03844 0.04370 0.04748 0.05418 0.05442 0.05549 0.05553 0.06040 0.10099 0.10152 0.10628 0.10821 0.14650 0.15858 0.15967 0.15982 0.15997 0.16000 0.16000 0.16003 0.16004 0.16009 0.16050 0.16068 0.16126 0.16204 0.16841 0.17010 0.18386 0.19818 0.22501 0.23265 0.23890 0.24088 0.24569 0.24695 0.24976 0.25010 0.25055 0.25102 0.25238 0.25769 0.27724 0.27839 0.32774 0.33878 0.34143 0.34160 0.34172 0.34181 0.34224 0.34234 0.34241 0.34310 0.34360 0.34439 0.34466 0.34527 0.34993 0.35266 0.35409 0.35452 0.35799 0.35955 0.37728 0.39247 0.40626 0.40882 0.41306 0.42231 0.43210 0.44097 0.44973 0.45946 0.47646 0.50389 0.50904 0.52409 0.55542 0.58765 0.64674 0.90586 RFO step: Lambda=-2.09935557D-08. 1 2 0.00044388 0.00000015 0.00000011 0.00000007 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 A67 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 2.70700 2.67423 2.64736 2.79718 2.64258 2.75236 2.61782 2.78920 2.35343 2.83209 2.93775 2.93543 2.09261 2.61194 2.70306 2.76144 2.65378 2.66759 2.69993 2.68342 2.06754 2.70894 2.73940 2.08646 2.08820 2.08766 2.08749 2.08807 2.08759 2.59946 2.07206 2.76369 2.06510 2.07913 2.09160 2.09033 2.08474 2.07766 2.08615 1.85716 1.99716 2.13014 2.08477 1.94174 1.94895 1.84165 1.93686 1.89057 1.90031 2.04239 1.91489 2.32530 1.83830 2.09737 2.34723 1.91962 2.20295 2.16044 2.17152 2.21501 1.89466 2.24296 2.03433 2.00587 2.06178 2.12474 2.09638 2.10437 2.13719 2.04163 2.02637 2.12044 2.13636 1.94098 1.92166 1.93089 1.89093 1.88956 1.88842 1.93058 1.92198 1.94515 1.88760 1.88702 1.88991 2.12803 2.06267 2.09248 2.13165 2.13355 2.01798 2.04308 2.01444 2.22566 1.84052 1.92926 1.94373 1.92214 1.91947 1.90800 1.93902 1.81753 1.93689 1.92858 1.91365 1.92666 -3.12028 -0.01114 0.01642 3.13843 -1.97288 1.24446 -3.09232 1.11383 -1.01082 -3.13067 0.00454 -3.13833 0.00326 0.07193 -3.07897 -1.09365 3.11323 1.04025 1.11157 -1.98808 -1.06302 2.12051 -3.12500 0.05853 0.99650 3.09262 -1.10405 -3.10530 -1.00918 1.07734 -1.02013 1.07598 -3.12068 1.09988 -3.09779 -1.00002 -1.07744 1.00807 3.10584 3.12641 -1.07126 1.02652 -3.07590 0.00182 0.02600 3.10372 -0.01522 -3.13780 3.10429 -0.01829 3.08379 0.00809 -0.03105 -3.10674 0.01389 -3.10200 3.12563 0.00974 0.01841 -3.11400 3.13786 0.00545 0.01256 -3.12260 -3.13707 0.01096 0.00188 -3.13858 3.11820 -0.02226 3.13342 -0.01496 -0.00925 3.12556 -3.13641 0.00563 0.00628 -3.13487 0.00153 -3.14112 -3.14051 0.00002 -0.00628 3.13531 3.13631 -0.00529 0.00000 0.00002 0.00002 0.00001 0.00001 -0.00007 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 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-0.00001 -0.00003 0.00001 0.00002 -0.00002 0.00003 -0.00001 0.00007 0.00005 -0.00011 -0.00003 -0.00002 0.00005 0.00000 0.00000 -0.00001 -0.00003 -0.00006 -0.00001 0.00004 0.00002 0.00003 0.00005 -0.00011 0.00006 0.00004 -0.00071 -0.00071 0.00070 0.00073 0.00071 0.00001 -0.00001 -0.00005 0.00003 0.00048 0.00045 -0.00014 -0.00013 -0.00013 0.00033 0.00055 0.00032 0.00053 0.00029 0.00050 0.00004 0.00005 0.00004 0.00007 0.00007 0.00007 0.00010 0.00010 0.00010 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 0.00012 0.00012 -0.00008 -0.00008 0.00002 0.00003 -0.00003 -0.00001 -0.00010 -0.00009 -0.00004 -0.00003 0.00000 0.00006 -0.00006 0.00000 -0.00002 0.00001 -0.00004 -0.00001 0.00004 0.00006 0.00001 0.00004 0.00002 0.00003 -0.00004 -0.00003 -0.00002 -0.00004 -0.00002 -0.00005 0.00003 -0.00002 0.00003 -0.00001 -0.00001 -0.00003 0.00003 0.00002 -0.00002 0.00008 0.00000 0.00009 2.70699 2.67429 2.64739 2.79719 2.64261 2.75212 2.61781 2.78924 2.35348 2.83211 2.93775 2.93540 2.09261 2.61193 2.70305 2.76146 2.65380 2.66758 2.69992 2.68342 2.06753 2.70892 2.73942 2.08646 2.08820 2.08766 2.08749 2.08807 2.08759 2.59945 2.07206 2.76373 2.06509 2.07913 2.09160 2.09032 2.08473 2.07765 2.08615 1.85715 1.99716 2.13016 2.08476 1.94170 1.94898 1.84163 1.93687 1.89057 1.90033 2.04245 1.91490 2.32523 1.83829 2.09733 2.34728 1.91962 2.20292 2.16047 2.17141 2.21510 1.89468 2.24300 2.03429 2.00586 2.06179 2.12477 2.09634 2.10437 2.13719 2.04162 2.02638 2.12043 2.13636 1.94097 1.92167 1.93088 1.89093 1.88957 1.88842 1.93059 1.92200 1.94515 1.88758 1.88701 1.88990 2.12800 2.06268 2.09250 2.13163 2.13358 2.01798 2.04315 2.01449 2.22555 1.84049 1.92924 1.94379 1.92214 1.91948 1.90799 1.93899 1.81748 1.93688 1.92862 1.91367 1.92668 -3.12023 -0.01126 0.01648 3.13846 -1.97360 1.24375 -3.09163 1.11456 -1.01010 -3.13066 0.00453 -3.13838 0.00329 0.07240 -3.07853 -1.09379 3.11309 1.04012 1.11191 -1.98754 -1.06271 2.12104 -3.12471 0.05903 0.99654 3.09266 -1.10401 -3.10523 -1.00911 1.07741 -1.02003 1.07609 -3.12058 1.09985 -3.09782 -1.00005 -1.07746 1.00805 3.10583 3.12638 -1.07129 1.02648 -3.07578 0.00194 0.02593 3.10365 -0.01520 -3.13776 3.10427 -0.01829 3.08369 0.00801 -0.03109 -3.10677 0.01389 -3.10194 3.12557 0.00974 0.01839 -3.11399 3.13782 0.00544 0.01259 -3.12253 -3.13706 0.01100 0.00190 -3.13856 3.11816 -0.02229 3.13340 -0.01500 -0.00927 3.12551 -3.13638 0.00561 0.00631 -3.13488 0.00152 -3.14115 -3.14048 0.00004 -0.00629 3.13539 3.13631 -0.00519 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000007 0.002037 0.000444 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.359938e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 3 4 4 5 6 6 6 6 7 8 8 8 9 11 12 12 13 13 15 15 15 16 16 16 17 17 18 18 20 20 20 21 21 21 7 9 10 20 14 19 11 21 19 7 15 16 22 10 9 10 12 11 14 13 23 14 17 24 25 26 27 28 29 18 30 19 31 32 33 34 35 36 37 1.4325 1.4151 1.4009 1.4802 1.3984 1.4565 1.3853 1.476 1.2454 1.4987 1.5546 1.5534 1.1074 1.3822 1.4304 1.4613 1.4043 1.4116 1.4287 1.42 1.0941 1.4335 1.4496 1.1041 1.105 1.1047 1.1047 1.105 1.1047 1.3756 1.0965 1.4625 1.0928 1.1002 1.1068 1.1062 1.1032 1.0995 1.1039 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 7 10 14 11 7 7 7 15 15 16 1 1 6 9 9 10 1 1 8 2 2 7 4 4 9 8 8 13 12 12 14 3 3 11 6 6 6 24 24 25 6 6 6 27 27 28 13 13 18 17 17 19 3 3 5 2 2 2 32 32 33 4 4 4 35 35 36 1 2 3 4 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 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 20 20 20 21 21 21 21 21 21 9 20 19 21 15 16 22 16 22 22 6 10 10 10 12 12 8 11 11 7 8 8 9 14 14 13 23 23 14 17 17 11 13 13 24 25 26 25 26 26 27 28 29 28 29 29 18 30 30 19 31 31 5 18 18 32 33 34 33 34 34 35 36 37 36 37 37 106.4075 114.4288 122.0483 119.4484 111.2535 111.6663 105.519 110.9737 108.3219 108.8796 117.0206 109.7151 133.2296 105.3269 120.1704 134.4864 109.9859 126.22 123.7841 124.4189 126.9106 108.5562 128.512 116.5584 114.9277 118.131 121.7388 120.1138 120.5716 122.4517 116.9767 116.1026 121.492 122.4043 111.2099 110.1029 110.6318 108.3421 108.2639 108.1985 110.6139 110.1215 111.4488 108.1515 108.1184 108.284 121.9272 118.1826 119.8903 122.1345 122.2434 115.622 117.0601 115.4189 127.521 105.4539 110.5386 111.3677 110.1307 109.9777 109.3203 111.0974 104.1371 110.9757 110.4993 109.644 110.3892 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 7 7 20 20 10 10 10 19 19 14 14 21 21 11 11 11 15 15 16 16 22 22 7 7 7 16 16 16 22 22 22 7 7 7 15 15 15 22 22 22 1 1 6 6 10 10 12 12 9 9 12 12 9 9 10 10 1 1 8 8 4 4 9 9 8 8 23 23 12 12 17 17 12 12 14 14 13 13 30 30 17 17 31 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 7 7 9 9 10 10 20 20 20 14 14 19 19 11 11 21 21 21 7 7 7 7 7 7 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 10 10 10 10 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 14 14 14 14 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 6 10 8 11 7 8 32 33 34 11 13 5 18 9 14 35 36 37 1 10 1 10 1 10 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 2 8 2 8 1 11 1 11 2 7 2 7 13 23 13 23 4 14 4 14 3 13 3 13 14 17 14 17 3 11 3 11 18 30 18 30 19 31 19 31 3 5 3 -178.779 -0.6386 0.9409 179.8186 -113.0379 71.3023 -177.1771 63.8179 -57.9155 -179.3744 0.2603 -179.8129 0.1869 4.1211 -176.4122 -62.6615 178.3748 59.6021 63.6884 -113.9087 -60.9068 121.4961 -179.0494 3.3535 57.0952 177.1939 -63.2572 -177.9205 -57.8218 61.7272 -58.4493 61.6494 -178.8017 63.0185 -177.4903 -57.2968 -61.7329 57.7583 177.9518 179.1303 -61.3785 58.815 -176.2363 0.104 1.4898 177.8302 -0.8719 -179.7825 177.863 -1.0477 176.6879 0.4638 -1.7789 -178.003 0.7958 -177.7316 179.0854 0.558 1.055 -178.419 179.786 0.312 0.7194 -178.9116 -179.7407 0.6282 0.1075 -179.8274 178.6597 -1.2751 179.5315 -0.857 -0.5301 179.0813 -179.703 0.3223 0.3599 -179.6148 0.0877 -179.9729 -179.9381 0.0013 -0.3595 179.6403 179.6973 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 272.16819999999984 AuxInfo=1/0/N:15,16,20,21,17,18,12,6,13,8,19,7,14,10,9,11,5,2,4,3,1/E:(1,2)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:37OOOOO1CC3C3C3C3C3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;;s1s8;s2s7s8;s4s9;s8;s12;s3s11s13;s6;s6;s13;s17;s3s5s18;s2;s4;s6;s12;s15;s15;s15;s16;s16;s16;s17;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.536639 0.000000 4.838269 6.658573 0.000000 2.914423 5.962345 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6.613331 7.969875 8.727386 1.100230 8.252985 4.123477 3.906541 5.815196 6.547240 6.788594 6.500875 6.259561 5.247937 6.258712 8.671942 0.000000 4.541333 2.136739 7.517763 6.964868 9.488421 3.926384 3.452255 3.659131 4.610079 2.743490 5.835402 4.258416 5.532843 6.186089 5.354685 4.367440 6.518033 7.777109 8.296550 1.106829 7.138856 3.419406 4.097264 5.500729 5.916546 6.019993 5.129814 5.041441 3.722501 6.414996 8.594440 1.809363 0.000000 4.756296 2.146559 6.553542 6.619719 8.313483 4.894656 3.931694 3.009590 4.294770 2.712313 5.316782 3.013421 4.292136 5.264804 6.143299 5.612434 5.035202 6.352443 7.092346 1.106155 7.156568 4.551720 2.535767 6.054485 6.908303 6.691069 6.189901 6.441464 5.100686 4.762797 7.071506 1.807121 1.805210 0.000000 2.575924 6.137395 4.695450 2.137241 6.779173 4.532081 3.920312 4.371484 2.994986 4.782634 2.810304 5.337063 5.237926 4.154451 4.369142 4.729780 6.533017 6.892023 6.133513 7.113611 1.103197 5.586828 6.370691 4.719311 5.230712 3.471077 3.929142 5.534620 5.281690 7.406815 7.958868 8.080112 7.092154 7.176239 0.000000 3.965723 7.529921 4.495474 2.044509 6.248597 6.058470 5.382334 5.476534 4.052866 6.132350 3.323625 6.211759 5.767115 4.435410 6.065851 5.952409 6.882307 6.929570 5.881082 8.305954 1.099450 7.119861 7.301395 6.503560 6.863400 5.151908 5.013039 6.762472 6.321142 7.881483 7.936429 9.343711 8.201428 8.209542 1.809792 0.000000 2.659377 6.168916 4.631564 2.136301 6.704331 4.638946 3.980515 4.360314 3.000969 4.800002 2.788045 5.306509 5.191965 4.104614 5.001182 4.372061 6.478881 6.828314 6.064190 6.814863 1.103944 5.663759 6.347224 5.587425 5.801492 4.273584 3.487913 5.268106 4.595524 7.356944 7.893104 7.870425 6.576202 6.794069 1.804043 1.809199 0.000000 0.5590930 0.1877249 0.1468210 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= 233 233 233 233 233 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 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= 12561 NPrTT= 64750 LenC2= 10930 LenP2D= 34949. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 2.23D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 234 234 234 234 234 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -993.748687945703 -993.650274938607 0.098413007096 -993.923957301094 -0.273682362487 -993.990823236740 -0.066865935646 -994.091885025789 -0.101061789048 -994.100081055223 -0.008196029434 -994.101599131381 -0.001518076158 -994.102066342860 -0.000467211479 -994.102096509929 -0.000030167069 -994.101998258763 0.000098251166 -994.101998246448 0.000000012315 -994.101998753366 -0.000000506918 -994.101998926397 -0.000000173030 -994.101999031239 -0.000000104842 -994.101999033115 -0.000000001876 -994.101999033386 -0.000000000271 -994.101999033476 -0.000000000090 -994.101999033471 0.000000000005 -994.101999033 18 9.910190468428e+02 -5.685612478197e+03 2.018687596094e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654942. IVT= 197704 IEndB= 197704 NGot= 2818572288 MDV= 2386091679 LenX= 2386091679 LenY= 2386032674 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.35606458e+00 -1.54066194e+00 -2.84685226e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008872127 0.045881818 0.003843064 -0.029495268 -0.022905923 -0.022832626 -0.017027284 0.016853341 0.001249834 0.021470327 0.005882563 0.022366597 0.026081754 0.028706696 0.004605794 -0.025002800 0.005603368 0.000520879 -0.034496671 -0.018497140 -0.001623332 0.027223147 -0.023928576 -0.003266507 0.020928831 0.007965994 0.002434514 -0.000882596 0.017412124 0.006679781 -0.006134500 -0.001487872 -0.003063948 -0.009822479 -0.003916019 -0.000582507 -0.001918821 -0.029698573 -0.003296382 0.022497966 0.020934853 0.005655817 0.005721323 -0.002442678 -0.002816568 0.005910920 -0.002610359 0.001706477 -0.030751263 -0.007134333 -0.001596646 0.021331474 0.011034817 0.001975049 0.000918009 -0.039211915 -0.005615944 0.000714876 -0.009328600 0.007020112 -0.010395809 0.016190582 -0.012240617 0.000618550 -0.007224258 -0.001415773 0.001803374 -0.005312395 -0.001423487 0.000759971 -0.001866783 -0.006279422 -0.005750418 0.000768385 0.001203045 0.003003972 0.005237401 0.001271630 0.003018308 0.005017833 0.000763157 -0.005839172 0.001067041 -0.001188508 0.000652154 -0.003452948 0.005720291 -0.002529758 -0.007540172 -0.001273313 0.007561425 0.001945980 0.000442520 -0.004465746 -0.002110429 -0.003048476 0.001539622 0.001742686 0.008346052 0.008393047 -0.004829910 0.002079438 -0.000042623 -0.002465331 -0.007277143 0.004478072 0.003511713 0.002860253 -0.008944040 0.000207020 -0.001903107 0.045881818 0.012858619 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -994.128023135542 -994.128093053698 -0.000069918156 -994.128092992292 0.000000061406 -994.128257610083 -0.000164617792 -994.128252352671 0.000005257412 -994.128258482160 -0.000006129489 -994.128258423616 0.000000058543 -994.128258544447 -0.000000120830 -994.128258545301 -0.000000000854 -994.128258545542 -0.000000000241 -994.128258545566 -0.000000000025 -994.128258545566 0.000000000000 -994.128258546 12 9.895193716727e+02 -5.628126439055e+03 1.991083093694e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654942. IVT= 197704 IEndB= 197704 NGot= 2818572288 MDV= 2386091679 LenX= 2386091679 LenY= 2386032674 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.837783 -18.817199 -18.805380 -18.797535 -18.752875 -10.028111 -9.990912 -9.986116 -9.982773 -9.971595 -9.969392 -9.958115 -9.952675 -9.944247 -9.940693 -9.935434 -9.930181 -9.929965 -9.926193 -9.897261 -9.894959 -1.025517 -1.010617 -0.981234 -0.969936 -0.941384 -0.805228 -0.759951 -0.754668 -0.731538 -0.696719 -0.685036 -0.649613 -0.640446 -0.626131 -0.609012 -0.597285 -0.573739 -0.541438 -0.538505 -0.503803 -0.490158 -0.478474 -0.459681 -0.449901 -0.437685 -0.435003 -0.419333 -0.418514 -0.412805 -0.404610 -0.403994 -0.398078 -0.392765 -0.387285 -0.384536 -0.369990 -0.369166 -0.356439 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5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|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 1.13237 0.85926 0.95018 0.92005 0.97968 1.17991 1.25890 0.19867 0.34894 0.46472 1.13233 0.85940 0.94376 0.90341 1.28673 1.02307 1.11724 0.43645 0.22247 0.34314 1.13240 0.85924 0.95523 0.89627 0.97364 1.21874 1.22570 0.13114 0.37002 0.45267 1.13233 0.85934 0.94775 0.89898 1.15650 0.96660 1.30554 0.32624 0.16780 0.46569 1.13255 0.85912 0.98021 0.85420 1.10226 1.24437 1.02352 0.26164 0.37024 0.36984 1.17428 0.81409 0.72118 0.61873 0.85639 0.91450 0.86582 0.12384 0.12898 0.02628 1.17447 0.81377 0.76801 0.37649 0.85779 0.81051 0.84367 -0.16338 -0.07165 0.23845 1.17426 0.81380 0.74864 0.42003 0.92249 0.90079 0.81836 -0.05876 -0.25903 0.23806 1.17430 0.81379 0.75632 0.39162 0.79894 0.89732 0.87605 -0.02188 0.04398 0.22768 1.17428 0.81390 0.74851 0.35559 0.88408 0.81689 0.88261 0.11027 0.02179 0.22195 1.17430 0.81389 0.76145 0.31783 0.93655 0.78375 0.85469 0.10227 -0.02909 0.20803 1.17428 0.81399 0.73886 0.60780 0.90252 0.93870 0.79811 0.21241 0.21071 0.25337 1.17427 0.81391 0.74962 0.41668 0.92852 0.89398 0.81457 -0.15799 -0.35082 0.22704 1.17433 0.81379 0.75987 0.40973 0.78148 0.91938 0.85446 -0.00157 0.04925 0.20749 1.17427 0.81433 0.72665 0.69339 0.92067 0.90535 0.87403 0.21689 0.20454 0.15881 1.17427 0.81432 0.72666 0.69297 0.92021 0.90496 0.87501 0.22093 0.20363 0.15905 1.17443 0.81395 0.76038 0.53350 0.92663 0.95138 0.71895 -0.00309 0.17515 0.22949 1.17435 0.81414 0.75293 0.53188 0.95540 0.88472 0.78859 0.09890 0.06319 0.24952 1.17462 0.81393 0.80130 0.25480 0.79366 0.89253 0.76228 0.06209 0.16145 0.16860 1.17439 0.81427 0.74750 0.69127 0.96842 0.86499 0.78943 0.19601 0.15548 0.11226 1.17436 0.81428 0.75176 0.68731 0.82269 0.83530 0.97249 0.11746 0.13878 0.19322 0.51199 0.24303 0.51334 0.23179 0.51021 0.25848 0.51084 0.26811 0.50962 0.27059 0.50962 0.26805 0.51072 0.26613 0.51086 0.26890 0.51433 0.23859 0.50882 0.23909 0.51317 0.24777 0.51248 0.26350 0.51394 0.26045 0.51195 0.25316 0.51266 0.24351 0.51209 0.25835 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 O O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.292677 -0.268007 -0.215039 -0.226759 -0.197936 -0.244075 0.351889 0.281348 0.041872 -0.029867 0.076323 -0.650745 0.490229 0.031792 -0.688926 -0.691986 -0.280769 -0.313624 0.114733 -0.514009 -0.507639 0.244983 0.254874 0.231305 0.221053 0.219795 0.222332 0.223148 0.220243 0.247077 0.252091 0.239066 0.224017 0.225619 0.234889 0.243829 0.229554 0.00000 -2.67774647e+00 -1.24357487e+00 5.96873758e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.8062 -3.1609 1.5171 7.6561 -142.4720 -105.6629 -123.3334 -18.9845 -4.4786 -3.4871 -18.6493 18.1599 0.4894 -18.9845 -4.4786 -3.4871 -185.3607 -9.7671 35.3617 -2.0562 -78.7467 20.7808 6.5044 4.5101 25.6967 18.8219 -7583.5456 -1926.1151 -369.8112 -354.9389 52.2521 76.3684 -0.6924 71.0737 18.7910 -1480.3078 -1195.3579 -450.0913 -14.9978 -23.6590 41.6429 0 -994.1282585 5.357E-9 1.552E-5 -13.8652622,13.5014251,0.3638371,-14.1145264,-3.3297206,-2.5925874 C01 [X(C16H16O5)] -2.6777465 -1.2435749 0.5968738 @ -0.000014493 0.000011467 -0.000002010 -0.000048554 0.000006192 -0.000007761 0.000061389 -0.000039140 -0.000003303 0.000026786 -0.000018488 -0.000006256 0.000020872 -0.000003591 -0.000002235 -0.000003894 0.000003255 0.000004050 -0.000007714 -0.000013405 0.000001217 -0.000013147 0.000002070 0.000005649 0.000029654 -0.000020841 -0.000002303 0.000040214 0.000014253 -0.000006478 -0.000021103 0.000013734 -0.000001769 0.000000220 0.000001866 0.000006201 -0.000000812 0.000013879 0.000001339 -0.000003006 -0.000012415 0.000002179 0.000001418 -0.000003471 -0.000002603 0.000000867 -0.000000301 -0.000007289 0.000008819 -0.000004190 -0.000002393 0.000002795 -0.000013450 -0.000001593 -0.000083846 0.000048251 0.000011883 0.000020123 -0.000012570 0.000011644 -0.000029207 0.000020842 0.000011139 0.000000832 0.000001557 0.000001264 0.000003011 0.000000829 -0.000000816 0.000000073 0.000000244 0.000000234 0.000001231 0.000001400 -0.000001664 0.000000648 0.000000462 -0.000000682 -0.000000730 0.000000792 -0.000000218 0.000000301 0.000002901 0.000000257 -0.000000690 0.000002404 -0.000001525 -0.000001165 0.000000152 0.000002737 -0.000001621 -0.000000811 0.000002266 0.000001450 0.000004168 -0.000002499 -0.000003454 0.000000536 -0.000003321 -0.000006637 0.000001821 0.000003092 0.000005892 -0.000004494 -0.000001311 0.000007240 -0.000006448 -0.000002302 0.000006236 0.000000541 -0.000004824 272.16819999999984 AuxInfo=1/0/N:15,16,20,21,17,18,12,6,13,8,19,7,14,10,9,11,5,2,4,3,1/E:(1,2)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:37OOOOO1CC3C3C3C3C3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;;s1s8;s2s7s8;s4s9;s8;s12;s3s11s13;s6;s6;s13;s17;s3s5s18;s2;s4;s6;s12;s15;s15;s15;s16;s16;s16;s17;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2105 CBGUSER 000156711 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C16H16O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 272.16819999999984 0 1 AuxInfo=1/0/N:15,16,20,21,17,18,12,6,13,8,19,7,14,10,9,11,5,2,4,3,1/E:(1,2)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:37OOOOO1CC3C3C3C3C3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;;s1s8;s2s7s8;s4s9;s8;s12;s3s11s13;s6;s6;s13;s17;s3s5s18;s2;s4;s6;s12;s15;s15;s15;s16;s16;s16;s17;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7743.inp" -scrdir="/scratch/" chk=000156711-Freq.chk nprocshared=8 mem=21GB #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 000156711 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000101 0.000021 0.055764 0.013653 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.345554e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1653.3957028412 242 568 242 76 76 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 0 272.16819999999984 AuxInfo=1/0/N:15,16,20,21,17,18,12,6,13,8,19,7,14,10,9,11,5,2,4,3,1/E:(1,2)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:37OOOOO1CC3C3C3C3C3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;;s1s8;s2s7s8;s4s9;s8;s12;s3s11s13;s6;s6;s13;s17;s3s5s18;s2;s4;s6;s12;s15;s15;s15;s16;s16;s16;s17;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.650380 0.000000 4.911872 6.748530 0.000000 3.111006 6.183411 2.663479 0.000000 7.218890 8.789326 2.307095 4.750444 0.000000 2.499740 3.201282 7.332755 5.583306 9.629406 0.000000 1.432485 2.462108 5.935833 4.478619 8.212832 1.498677 0.000000 2.330741 2.560641 4.209464 3.819448 6.332754 3.793791 2.308963 0.000000 1.415140 3.664627 3.659895 2.519331 5.948833 3.683046 2.280318 1.430395 0.000000 2.301797 1.400924 5.625287 4.809390 7.786190 2.644618 1.382178 1.461293 2.299220 0.000000 2.521126 4.983297 2.398937 1.385291 4.704288 4.980832 3.654882 2.506854 1.411626 3.665795 0.000000 3.651480 3.288998 3.763333 4.302365 5.581028 5.163321 3.697172 1.404322 2.457076 2.642633 2.921494 0.000000 4.193695 4.677871 2.470783 3.732387 4.161857 6.155946 4.658058 2.422597 2.792815 3.855150 2.508260 1.420006 0.000000 3.749907 5.352350 1.398390 2.393781 3.592987 6.070327 4.629149 2.811235 2.394595 4.233778 1.428740 2.478310 1.433508 0.000000 3.073916 4.218238 7.786711 5.853739 10.063336 1.554588 2.520293 4.624892 4.311832 3.653699 5.451571 5.963857 6.837916 6.615645 0.000000 3.055419 4.333531 7.815536 5.831698 10.104027 1.553362 2.525461 4.675678 4.322671 3.705517 5.457934 6.044034 6.909087 6.652809 2.560939 0.000000 5.643079 5.756562 2.823366 4.846418 3.654015 7.554733 6.059333 3.773515 4.240084 5.140091 3.794921 2.515343 1.449628 2.457985 8.234622 8.324179 0.000000 6.467651 7.056289 2.467550 4.991550 2.430724 8.591441 7.097277 4.892602 5.057538 6.321832 4.256721 3.772891 2.470370 2.829519 9.192376 9.271564 1.375576 0.000000 6.225848 7.566616 1.456486 4.115383 1.245382 8.567212 7.118287 5.144808 4.891546 6.604673 3.765246 4.340042 2.920117 2.497673 9.063614 9.114282 2.484189 1.462480 0.000000 4.574040 1.480203 7.190768 6.889365 9.098187 4.170737 3.482433 3.244676 4.436629 2.422552 5.647307 3.640453 5.005856 5.837209 5.429336 4.940308 5.905172 7.228121 7.872023 0.000000 2.876515 6.431212 4.136160 1.475983 6.161638 5.061071 4.300443 4.426373 2.996612 5.034209 2.471443 5.257958 4.977287 3.758321 5.176537 5.067800 6.209696 6.450342 5.585098 7.222400 0.000000 3.386958 2.773026 8.012247 6.497274 10.275090 1.107361 2.088143 4.124777 4.365419 2.742972 5.742121 5.385087 6.546832 6.683071 2.173778 2.179998 7.873401 9.015980 9.154421 3.651717 6.097295 0.000000 4.517537 3.170406 4.651096 5.395215 6.227282 5.646340 4.274853 2.187616 3.460891 3.005958 4.015237 1.094093 2.184586 3.469015 6.497604 6.608084 2.760805 4.130857 4.986387 3.289823 6.335250 5.661844 0.000000 3.408630 3.992563 7.755247 6.070117 9.974195 2.208566 2.772160 4.525060 4.403655 3.584420 5.542953 5.745284 6.657736 6.565382 1.104109 3.528115 7.984764 8.977677 8.947258 5.357157 5.593422 2.516360 6.185964 0.000000 4.090995 4.966865 8.865709 6.846793 11.147096 2.195155 3.473017 5.663443 5.377716 4.586699 6.513546 7.006479 7.921177 7.703074 1.105026 2.789193 9.317453 10.289645 10.156745 6.088604 6.044511 2.521046 7.488449 1.791095 0.000000 2.812258 4.898501 7.343125 5.190298 9.599348 2.201706 2.811755 4.737579 4.097349 4.060015 5.025760 6.074768 6.743820 6.297131 1.104743 2.828677 8.159608 8.984685 8.686674 6.107115 4.353978 3.098437 6.760545 1.789984 1.789988 0.000000 2.790854 5.001082 7.374405 5.164277 9.643153 2.200326 2.816049 4.788427 4.108724 4.107853 5.032536 6.155764 6.818041 6.337134 2.828108 1.104652 8.252675 9.068089 8.741005 5.661347 4.219383 3.102583 6.869988 3.848248 3.159488 2.647251 0.000000 4.076728 5.065664 8.890699 6.827365 11.183517 2.194263 3.476748 5.705048 5.386169 4.628314 6.518496 7.074969 7.982662 7.734772 2.788614 1.104958 9.396711 10.360358 10.201732 5.657609 5.950868 2.526889 7.584780 3.799156 2.560379 3.159005 1.789328 0.000000 3.382582 4.203818 7.806680 6.034718 10.046212 2.210949 2.784399 4.617468 4.424646 3.679075 5.555714 5.890864 6.785598 6.631816 3.530789 1.104707 8.145458 9.118831 9.037142 4.478786 5.420406 2.530128 6.387453 4.387969 3.801496 3.850552 1.788750 1.790870 0.000000 6.243861 5.695687 3.919771 5.838028 4.565018 7.901110 6.434818 4.131686 4.893195 5.341395 4.688503 2.739268 2.192051 3.447934 8.639956 8.748779 1.096486 2.144245 3.475844 5.697606 7.147263 8.073917 2.529786 8.319722 9.696582 8.692723 8.804181 9.793810 8.515830 0.000000 7.547178 7.918334 3.442165 6.039017 2.693553 9.626734 8.129650 5.885835 6.134463 7.286003 5.347769 4.677711 3.474078 3.921541 10.235576 10.325228 2.165741 1.092803 2.171473 8.004702 7.506476 10.006277 4.860109 9.982398 11.332408 10.050610 10.144651 11.413391 10.142102 2.505168 0.000000 5.538986 2.066256 8.129327 7.918997 9.964753 4.840214 4.347478 4.191181 5.437967 3.314939 6.655658 4.456656 5.842443 6.781599 5.994580 5.678036 6.613331 7.969875 8.727386 1.100230 8.252986 4.123478 3.906542 5.815196 6.547240 6.788595 6.500875 6.259561 5.247937 6.258712 8.671943 0.000000 4.541333 2.136739 7.517763 6.964868 9.488421 3.926384 3.452254 3.659131 4.610079 2.743490 5.835402 4.258416 5.532843 6.186089 5.354685 4.367440 6.518032 7.777109 8.296549 1.106828 7.138856 3.419406 4.097264 5.500729 5.916546 6.019993 5.129814 5.041441 3.722501 6.414995 8.594441 1.809363 0.000000 4.756296 2.146559 6.553542 6.619719 8.313483 4.894657 3.931694 3.009590 4.294770 2.712313 5.316782 3.013420 4.292135 5.264804 6.143300 5.612435 5.035201 6.352442 7.092345 1.106155 7.156568 4.551721 2.535767 6.054485 6.908303 6.691070 6.189901 6.441464 5.100686 4.762797 7.071506 1.807122 1.805210 0.000000 2.575924 6.137395 4.695450 2.137241 6.779173 4.532081 3.920313 4.371484 2.994986 4.782634 2.810304 5.337064 5.237926 4.154451 4.369142 4.729780 6.533017 6.892023 6.133514 7.113611 1.103197 5.586828 6.370691 4.719312 5.230712 3.471078 3.929142 5.534620 5.281690 7.406815 7.958868 8.080112 7.092154 7.176239 0.000000 3.965722 7.529921 4.495474 2.044508 6.248596 6.058470 5.382334 5.476533 4.052865 6.132349 3.323624 6.211759 5.767115 4.435409 6.065851 5.952409 6.882306 6.929570 5.881082 8.305954 1.099450 7.119861 7.301395 6.503560 6.863400 5.151908 5.013039 6.762472 6.321142 7.881483 7.936429 9.343711 8.201427 8.209542 1.809792 0.000000 2.659377 6.168916 4.631564 2.136300 6.704330 4.638947 3.980515 4.360314 3.000969 4.800001 2.788045 5.306509 5.191965 4.104614 5.001183 4.372061 6.478880 6.828314 6.064191 6.814863 1.103944 5.663760 6.347224 5.587426 5.801493 4.273584 3.487914 5.268106 4.595525 7.356944 7.893104 7.870426 6.576202 6.794070 1.804043 1.809199 0.000000 C16H16O5 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 0 272.16819999999984 AuxInfo=1/0/N:15,16,20,21,17,18,12,6,13,8,19,7,14,10,9,11,5,2,4,3,1/E:(1,2)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:37OOOOO1CC3C3C3C3C3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;;s1s8;s2s7s8;s4s9;s8;s12;s3s11s13;s6;s6;s13;s17;s3s5s18;s2;s4;s6;s12;s15;s15;s15;s16;s16;s16;s17;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5590930 0.1877249 0.1468210 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= 12561 NPrTT= 64750 LenC2= 10930 LenP2D= 34949. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 2.23D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 234 234 234 234 234 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -993.791825733024 -993.635835089946 0.155990643078 -993.927014551332 -0.291179461386 -994.013908428181 -0.086893876849 -994.113536023949 -0.099627595767 -994.125809030266 -0.012273006318 -994.127551074991 -0.001742044724 -994.128129633640 -0.000578558650 -994.128177036063 -0.000047402423 -994.128181741684 -0.000004705621 -994.128247254695 -0.000065513011 -994.128247252799 0.000000001895 -994.128247566753 -0.000000313954 -994.128247765581 -0.000000198827 -994.128247819152 -0.000000053571 -994.128247823624 -0.000000004472 -994.128247823788 -0.000000000165 -994.128247823795 -0.000000000006 -994.128247823851 -0.000000000056 -994.128247824 19 9.895193546770e+02 -5.628126297519e+03 1.991082992177e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439655342. IVT= 198104 IEndB= 198104 NGot= 2818572288 MDV= 2386091279 LenX= 2386091279 LenY= 2386032274 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 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= 2818571672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439468253. 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= 29403 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= 1.26D-14 1.00D-09 XBig12= 9.40D+02 2.14D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.26D-14 1.00D-09 XBig12= 3.15D+02 2.73D+00. 111 vectors produced by pass 2 Test12= 1.26D-14 1.00D-09 XBig12= 1.44D+00 1.07D-01. 111 vectors produced by pass 3 Test12= 1.26D-14 1.00D-09 XBig12= 1.11D-03 2.40D-03. 79 vectors produced by pass 4 Test12= 1.26D-14 1.00D-09 XBig12= 2.69D-07 4.80D-05. 13 vectors produced by pass 5 Test12= 1.26D-14 1.00D-09 XBig12= 1.84D-11 3.48D-07. 2 vectors produced by pass 6 Test12= 1.26D-14 1.00D-09 XBig12= 3.23D-15 3.71D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 538 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 323.618 7.402 208.147 0.404 3.463 103.705 630.504 -6.482 431.723 -6.185 18.559 162.019 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2500.100S 2017-08-31T09:58:50.000+02:00 -18.83779 -18.81720 -18.80538 -18.79753 -18.75287 -10.02811 -9.99091 -9.98612 -9.98277 -9.97160 -9.96939 -9.95811 -9.95267 -9.94425 -9.94070 -9.93544 -9.93018 -9.92997 -9.92619 -9.89726 -9.89496 -1.02552 -1.01062 -0.98124 -0.96994 -0.94138 -0.80523 -0.75995 -0.75467 -0.73154 -0.69672 -0.68504 -0.64961 -0.64045 -0.62613 -0.60901 -0.59729 -0.57374 -0.54144 -0.53850 -0.50380 -0.49016 -0.47847 -0.45968 -0.44990 -0.43769 -0.43500 -0.41933 -0.41851 -0.41281 -0.40461 -0.40399 -0.39808 -0.39277 -0.38729 -0.38454 -0.36999 -0.36917 -0.35644 -0.35025 -0.34136 -0.34031 -0.32249 -0.32168 -0.31356 -0.31239 -0.30612 -0.30272 -0.29322 -0.28650 -0.27571 -0.24577 -0.22649 -0.22420 -0.21223 -0.18662 -0.10044 -0.05963 -0.03278 -0.00133 0.00252 0.02840 0.04430 0.05175 0.06694 0.07822 0.08792 0.09460 0.10301 0.10656 0.11123 0.11373 0.12247 0.12994 0.13548 0.14044 0.14449 0.14831 0.15206 0.15780 0.16095 0.16564 0.17136 0.17478 0.17957 0.18089 0.19082 0.19674 0.20005 0.20648 0.21069 0.21653 0.21850 0.22407 0.22771 0.24637 0.24874 0.25148 0.25863 0.26448 0.27244 0.28063 0.28552 0.29083 0.29395 0.29569 0.30079 0.31411 0.31676 0.31874 0.32592 0.33193 0.34114 0.34241 0.34804 0.35589 0.36235 0.36397 0.37568 0.38241 0.39077 0.39597 0.40598 0.41461 0.42024 0.42803 0.43189 0.44208 0.44563 0.45714 0.46526 0.47405 0.48299 0.49215 0.51856 0.52560 0.53694 0.53954 0.55327 0.58072 0.59459 0.59894 0.61943 0.62258 0.64893 0.67146 0.67748 0.70486 0.71722 0.75025 0.75775 0.77082 0.77751 0.80155 0.80576 0.81834 0.82296 0.83934 0.85476 0.86219 0.87634 0.89100 0.90793 0.91123 0.92482 0.93797 0.94494 0.96175 0.97698 1.00112 1.02533 1.04016 1.04920 1.06033 1.06982 1.07527 1.07898 1.09229 1.09803 1.10012 1.11145 1.12456 1.13232 1.13877 1.14885 1.15849 1.17024 1.18600 1.20685 1.23515 1.23648 1.31277 1.35213 1.38360 1.39661 1.42556 1.67375 1.72104 1.74445 1.79802 1.82149 22.25975 22.43036 22.46414 22.49619 22.51196 22.51487 22.55431 22.58258 22.58448 22.61362 22.64155 22.67758 22.69993 22.73869 22.74760 22.79791 41.50619 41.53475 41.54778 41.55871 41.56632 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 O O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.292699 -0.268028 -0.215020 -0.226755 -0.197941 -0.243992 0.351821 0.281326 0.041885 -0.029801 0.076326 -0.650734 0.490345 0.031667 -0.688952 -0.692023 -0.280792 -0.313608 0.114736 -0.513986 -0.507621 0.244967 0.254876 0.231313 0.221056 0.219802 0.222332 0.223152 0.220245 0.247083 0.252085 0.239062 0.224012 0.225607 0.234877 0.243832 0.229544 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 O O O O O C C C C C C C C C C C C C C C C -0.292699 -0.268028 -0.215020 -0.226755 -0.197941 0.000976 0.351821 0.281326 0.041885 -0.029801 0.076326 -0.395858 0.490345 0.031667 -0.016782 -0.026293 -0.033709 -0.061524 0.114736 0.174694 0.200633 0.00000 -2.67260962e+00 1.29495203e+00 -5.03691237e-01 3.23617743e+02 7.40177903e+00 2.08147273e+02 4.04253832e-01 3.46284010e+00 1.03704811e+02 -0.0006 -0.0005 0.0004 1.8143 4.2185 7.4756 30.8360 44.2960 49.9180 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 30.8055 44.1249 49.8988 62.9425 75.4460 96.9382 100.5411 128.2940 130.5179 155.0242 168.6706 183.3810 195.8027 199.7415 209.5465 233.7611 249.8182 251.2584 280.2689 340.9299 350.4245 360.6918 386.1344 402.0846 418.8857 448.6173 486.6747 508.2405 524.8536 558.6861 581.2566 598.9005 638.2418 652.6684 683.3423 703.8106 719.2097 748.2719 754.4063 781.5424 814.5921 820.1565 869.3670 873.6681 895.7251 922.8000 925.5848 954.9382 975.3381 987.5822 1014.6941 1038.2338 1055.5168 1107.9907 1109.3515 1111.0807 1117.0959 1137.6719 1153.4613 1155.4718 1176.9348 1183.5581 1209.9827 1234.6157 1263.4581 1299.7790 1318.6815 1346.7236 1375.1505 1382.8967 1394.2987 1406.5980 1430.8209 1437.8126 1446.5201 1458.0538 1459.6186 1460.6663 1464.0457 1465.5694 1469.2327 1470.6593 1478.2576 1488.9956 1574.6973 1609.0549 1619.4091 1624.5477 1684.2994 2967.6191 2983.4779 2985.9347 2994.4171 3007.2883 3058.7912 3082.0419 3084.5967 3087.7945 3092.7001 3097.0098 3124.5916 3132.7103 3138.2170 3154.9721 3186.8655 3.1158 2.9171 4.4458 3.3722 3.4291 4.3353 3.5164 3.5304 1.3944 3.3821 4.5509 2.7573 1.0398 1.6548 2.5552 1.2897 4.4768 3.1059 5.3781 4.4817 4.9353 6.8270 4.7471 3.6458 4.4189 5.9476 7.0670 6.0250 6.3437 4.1276 5.2744 5.5973 6.3000 5.2133 5.5646 7.8538 7.8342 6.8144 4.7716 6.6981 4.9417 1.6531 1.6892 2.9358 6.9869 1.2473 6.1630 1.4713 6.4704 1.3218 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