Gaussian 09 GINC-KIMIK2133 CBGUSER 000033201 EM64L-G09RevD.01 2-May-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 212.16259999999988 0 1 AuxInfo=1/0/N:10,11,5,6,16,14,17,9,4,8,7,13,12,15,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,12.3,13.3,14.3/rA:41ONNCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s1s4;s1;s8;s5;s6;s9;s12;s12;s3s13;s14;s15s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s13;s14;s16;s17;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11529.inp" -scrdir="/scratch/" chk=000033201.chk nprocshared=8 mem=31GB #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 000033201 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 16 14 14 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 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 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 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 16 17 7 8 4 5 6 15 40 41 7 18 19 10 20 21 11 22 23 24 25 9 26 27 12 28 29 30 31 32 33 34 35 13 14 15 36 16 37 17 17 38 39 1.4216 1.421 1.4625 1.4624 1.4625 1.4105 1.0114 1.0113 1.5203 1.0972 1.0949 1.5193 1.0973 1.0948 1.5192 1.0971 1.0934 1.0979 1.0944 1.5248 1.0968 1.0963 1.5094 1.0968 1.0977 1.0944 1.0956 1.0962 1.0943 1.0956 1.0961 1.3858 1.3859 1.3949 1.0872 1.3947 1.0862 1.3948 1.3949 1.0861 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 7 4 4 5 15 15 40 2 2 2 7 7 18 2 2 2 10 10 20 2 2 2 11 11 22 1 1 1 4 4 24 1 1 1 9 9 26 8 8 8 12 12 28 5 5 5 30 30 31 6 6 6 33 33 34 9 9 13 12 12 15 12 12 16 3 3 13 14 14 17 15 15 16 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 8 5 6 6 40 41 41 7 18 19 18 19 19 10 20 21 20 21 21 11 22 23 22 23 23 4 24 25 24 25 25 9 26 27 26 27 27 12 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 13 14 14 15 36 36 16 37 37 13 17 17 17 38 38 16 39 39 111.5244 110.4512 110.456 110.4565 120.0285 120.0393 119.9296 110.6772 111.7744 110.6178 109.7804 105.7269 108.0555 111.1816 111.9813 110.5874 109.5915 105.6519 107.5934 111.1819 112.0825 111.292 109.8633 104.4383 107.6562 108.7421 108.192 111.6256 107.9072 113.9044 106.2385 109.7634 109.5648 109.4264 110.2633 109.2089 108.5917 112.3472 109.7906 109.6637 109.7697 108.8462 106.2333 112.5538 111.865 109.442 109.151 106.3514 107.1928 112.5189 111.7464 109.5709 109.0107 106.4725 107.2541 119.3735 119.3212 121.3053 119.3439 120.585 120.0711 119.3499 121.1729 119.4771 120.0271 119.9754 119.9975 119.9977 120.001 120.0012 120.0057 120.6994 119.2949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 8 8 8 7 7 7 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 40 40 41 41 2 2 2 18 18 18 19 19 19 2 2 2 20 20 20 21 21 21 2 2 2 22 22 22 23 23 23 1 1 1 26 26 26 27 27 27 8 8 28 28 29 29 9 9 14 14 9 9 13 13 12 12 36 36 12 12 37 37 3 3 13 13 14 14 38 38 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 7 7 7 8 8 8 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 15 15 15 15 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 4 24 25 9 26 27 7 18 19 7 18 19 10 20 21 10 20 21 11 22 23 11 22 23 13 17 13 17 1 24 25 1 24 25 1 24 25 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 12 28 29 12 28 29 12 28 29 13 14 13 14 13 14 15 36 15 36 16 37 16 37 3 17 3 17 17 38 17 38 16 39 16 39 15 39 15 39 179.9992 63.0449 -53.5013 179.9953 58.7801 -60.1747 -178.2382 59.0601 -61.3959 59.2678 -63.4339 176.1101 57.5048 -65.4661 174.5463 179.9985 57.0276 -62.9599 -177.5002 59.1013 -61.5229 60.0089 -63.3895 175.9862 -179.7756 0.2737 -0.3563 179.6929 59.2651 176.4013 -65.9101 -176.8803 -59.7442 57.9445 -60.5559 56.5802 174.2689 -75.744 47.5834 166.23 48.5897 171.9171 -69.4363 164.2421 -72.4305 46.2161 -74.6637 48.3629 167.0956 49.9947 173.0213 -68.246 165.2102 -71.7633 46.9695 -61.7205 175.8278 59.4634 59.0736 -63.3781 -179.7424 178.317 55.8652 -60.4991 89.9936 -89.9392 -147.5429 32.5243 -31.6578 148.4094 -179.934 0.0472 -0.0026 179.9786 179.9275 0.0782 -0.0039 -179.8533 -179.9528 -0.0021 0.0659 -179.9834 0.0151 -179.957 179.8671 -0.105 179.964 -0.0586 0.0133 179.9907 -0.0198 -179.9975 179.9522 -0.0255 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 218 246 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 41 41 41 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= 11325 NPrTT= 56374 LenC2= 10449 LenP2D= 33246. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 6.84D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00145 0.00249 0.00464 0.00509 0.00600 0.00655 0.00788 0.01007 0.01482 0.01554 0.01685 0.01762 0.01998 0.02113 0.02157 0.02162 0.02176 0.02217 0.02244 0.02359 0.02787 0.04005 0.04313 0.04447 0.04681 0.05040 0.05459 0.05548 0.05565 0.05579 0.05619 0.05685 0.05731 0.05759 0.05875 0.05932 0.06896 0.07363 0.09343 0.09589 0.09609 0.09737 0.11223 0.11320 0.12836 0.13004 0.13167 0.13335 0.13677 0.15538 0.15786 0.15908 0.15945 0.15995 0.16000 0.16001 0.16004 0.16025 0.16029 0.16049 0.16166 0.17230 0.19074 0.20447 0.21531 0.22011 0.22393 0.23158 0.23424 0.23796 0.24231 0.24962 0.26861 0.27581 0.29092 0.30083 0.30674 0.30742 0.31465 0.32464 0.33612 0.33819 0.33924 0.34006 0.34021 0.34032 0.34070 0.34111 0.34128 0.34206 0.34220 0.34281 0.34314 0.34369 0.34400 0.34430 0.34639 0.34966 0.35188 0.35244 0.35265 0.35696 0.37485 0.38704 0.39523 0.41893 0.42514 0.42982 0.43307 0.44208 0.45750 0.45779 0.46521 0.46751 0.47632 0.48722 0.62311 RFO step: Lambda=-1.10133452D-07. 1 2 3 0.00121779 0.00000166 0.00000000 0.00000083 0.00000069 0.00000069 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 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 2.76673 2.78415 2.81724 2.82050 2.81875 2.64493 1.91842 1.92224 2.89993 2.11469 2.08575 2.91076 2.11734 2.08935 2.90998 2.11837 2.09060 2.10562 2.10241 2.90591 2.10161 2.10289 2.88583 2.09241 2.09603 2.08655 2.08634 2.09040 2.08933 2.08715 2.08983 2.67008 2.68513 2.68880 2.07139 2.67210 2.07219 2.69134 2.66527 2.07267 2.07384 1.98376 1.95405 1.93726 1.96187 2.11548 2.08813 2.07850 1.98456 1.93730 1.90386 1.90198 1.86552 1.86556 1.97469 1.93805 1.88106 1.91602 1.89577 1.85344 1.98276 1.93865 1.87708 1.91630 1.88862 1.85487 1.87835 1.92128 1.92216 1.91877 1.93652 1.88706 1.88695 1.91772 1.90638 1.92847 1.92921 1.89509 2.00694 1.89249 1.86837 1.90727 1.92368 1.85909 1.95647 1.93199 1.92332 1.87276 1.88127 1.89592 1.95695 1.92492 1.92373 1.89241 1.87239 1.89145 2.10503 2.09617 2.08194 2.11268 2.08245 2.08806 2.09056 2.09537 2.09725 2.08198 2.11909 2.08210 2.11381 2.08866 2.08069 2.08520 2.09740 2.10059 -2.95627 1.23591 -0.84320 2.87551 0.76958 -1.30752 -2.63373 1.49756 -0.55357 1.44143 -0.71047 -2.76160 1.30973 -0.85392 -2.87714 -2.77885 1.34069 -0.68253 -2.76921 1.34335 -0.67959 1.31027 -0.86035 -2.88330 3.13840 0.00137 -0.05338 3.09278 1.38241 -2.80817 -0.72163 -2.72970 -0.63711 1.44944 -0.71947 1.37313 -2.82351 -1.05352 1.03683 3.13447 1.12215 -3.07069 -0.97305 -3.14142 -1.05106 1.04657 -1.08187 1.02890 3.11673 1.10078 -3.07164 -0.98381 3.11826 -1.05415 1.03367 -1.32635 2.81645 0.81698 0.77287 -1.36751 2.91619 2.87102 0.73064 -1.26884 0.73403 -2.41771 2.86646 -0.28528 -1.37939 1.75206 3.13839 -0.00239 0.00686 -3.13392 -3.12750 0.01478 0.00408 -3.13683 3.13257 -0.01350 -0.00984 3.12728 -0.00838 3.13963 3.13253 -0.00265 -3.13703 0.00173 0.00913 -3.13529 0.00168 -3.13707 3.13689 -0.00186 -0.00001 -0.00001 -0.00002 0.00003 0.00007 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00006 -0.00006 0.00005 0.00003 0.00001 0.00000 -0.00001 0.00005 0.00000 -0.00003 -0.00002 0.00000 0.00000 -0.00003 0.00000 0.00002 0.00000 0.00002 -0.00001 0.00005 -0.00002 -0.00001 -0.00001 -0.00004 0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00000 -0.00004 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00004 0.00005 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 0.00003 -0.00001 -0.00001 0.00001 -0.00003 -0.00001 -0.00001 0.00001 0.00002 0.00002 0.00000 -0.00002 -0.00002 0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00007 0.00005 0.00013 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00006 0.00001 -0.00002 0.00000 0.00008 -0.00003 -0.00005 0.00004 -0.00003 0.00002 0.00001 0.00002 -0.00001 -0.00003 0.00003 0.00002 -0.00002 -0.00002 0.00003 0.00001 -0.00003 0.00004 0.00001 -0.00002 0.00001 0.00003 -0.00001 0.00003 -0.00001 0.00000 0.00001 0.00022 -0.00027 0.00030 -0.00002 -0.00001 0.00006 -0.00007 0.00041 0.00004 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0.00004 0.00007 -0.00003 0.00002 0.00006 0.00008 -0.00016 0.00002 0.00002 -0.00003 -0.00018 0.00010 0.00002 0.00002 0.00004 0.00001 -0.00004 -0.00001 -0.00001 0.00017 0.00000 -0.00011 -0.00007 0.00009 -0.00002 0.00002 0.00003 -0.00005 0.00001 -0.00001 0.00000 -0.00002 0.00003 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00000 0.00044 0.00024 0.00026 0.00075 0.00073 0.00068 0.00071 0.00057 0.00069 0.00030 0.00017 0.00029 0.00029 0.00044 0.00041 0.00066 0.00080 0.00078 0.00084 0.00067 0.00058 0.00053 0.00036 0.00027 0.00036 0.00055 -0.00025 -0.00006 -0.00098 -0.00087 -0.00096 -0.00083 -0.00072 -0.00082 -0.00096 -0.00085 -0.00094 0.00062 0.00059 0.00067 0.00048 0.00045 0.00053 0.00048 0.00045 0.00053 -0.00009 0.00009 -0.00006 0.00005 0.00023 0.00008 0.00010 0.00028 0.00014 -0.00018 -0.00031 -0.00023 -0.00021 -0.00034 -0.00026 -0.00016 -0.00029 -0.00021 0.00022 0.00016 0.00038 0.00032 0.00037 0.00031 0.00003 0.00013 0.00009 0.00019 -0.00001 -0.00012 -0.00007 -0.00018 0.00015 -0.00004 0.00005 -0.00014 0.00001 -0.00004 0.00012 0.00007 -0.00022 -0.00012 -0.00002 0.00007 0.00004 -0.00005 0.00009 0.00000 -0.00004 -0.00006 -0.00020 0.00012 0.00011 0.00000 0.00002 0.00002 -0.00003 0.00008 0.00001 -0.00005 -0.00006 -0.00003 0.00003 -0.00007 -0.00006 -0.00002 -0.00003 0.00001 0.00000 0.00000 -0.00003 -0.00003 0.00003 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00003 -0.00004 -0.00004 -0.00003 0.00002 -0.00001 0.00003 -0.00003 0.00000 0.00000 0.00023 -0.00024 0.00043 0.00019 0.00002 0.00004 -0.00008 0.00046 0.00011 -0.00017 -0.00030 0.00010 -0.00024 -0.00007 -0.00013 0.00018 -0.00012 0.00020 -0.00004 0.00007 0.00001 -0.00004 0.00005 -0.00018 0.00009 0.00020 -0.00006 0.00009 -0.00007 -0.00008 -0.00008 -0.00010 -0.00002 0.00012 0.00008 -0.00004 -0.00004 0.00010 0.00005 -0.00015 0.00015 -0.00009 -0.00007 -0.00011 0.00004 0.00005 0.00000 0.00002 -0.00001 -0.00003 -0.00003 0.00005 0.00019 -0.00007 -0.00011 -0.00015 0.00016 -0.00001 0.00002 0.00005 -0.00007 0.00000 -0.00005 0.00005 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00003 0.00000 -0.00003 0.00003 0.00134 0.00134 0.00142 0.00120 0.00118 0.00116 0.00032 0.00029 0.00063 -0.00008 -0.00011 0.00023 0.00010 0.00042 0.00043 0.00064 0.00096 0.00097 0.00043 0.00030 0.00021 0.00026 0.00013 0.00004 0.00035 0.00041 -0.00024 -0.00019 -0.00138 -0.00138 -0.00157 -0.00114 -0.00114 -0.00133 -0.00152 -0.00152 -0.00171 0.00001 -0.00003 0.00001 -0.00031 -0.00036 -0.00031 -0.00031 -0.00036 -0.00031 -0.00123 -0.00103 -0.00116 -0.00113 -0.00092 -0.00105 -0.00109 -0.00089 -0.00102 -0.00033 -0.00063 -0.00049 -0.00037 -0.00066 -0.00053 -0.00039 -0.00069 -0.00055 0.00023 0.00012 0.00048 0.00037 0.00043 0.00032 -0.00022 -0.00011 -0.00011 -0.00001 0.00006 0.00005 -0.00005 -0.00006 0.00026 0.00020 0.00015 0.00010 0.00013 0.00010 0.00013 0.00010 -0.00018 -0.00017 -0.00013 -0.00011 -0.00004 -0.00006 0.00000 -0.00002 2.76670 2.78409 2.81704 2.82062 2.81886 2.64494 1.91843 1.92226 2.89990 2.11477 2.08576 2.91071 2.11729 2.08932 2.91001 2.11830 2.09055 2.10560 2.10238 2.90593 2.10162 2.10289 2.88580 2.09239 2.09607 2.08657 2.08632 2.09040 2.08934 2.08716 2.08983 2.67011 2.68508 2.68876 2.07136 2.67212 2.07218 2.69137 2.66524 2.07266 2.07384 1.98399 1.95382 1.93769 1.96206 2.11550 2.08817 2.07842 1.98502 1.93741 1.90370 1.90168 1.86563 1.86532 1.97462 1.93792 1.88125 1.91589 1.89597 1.85340 1.98283 1.93867 1.87704 1.91635 1.88844 1.85496 1.87854 1.92122 1.92225 1.91870 1.93644 1.88698 1.88685 1.91770 1.90650 1.92854 1.92917 1.89505 2.00704 1.89254 1.86822 1.90741 1.92359 1.85902 1.95636 1.93203 1.92337 1.87276 1.88129 1.89590 1.95693 1.92489 1.92378 1.89260 1.87232 1.89134 2.10488 2.09633 2.08193 2.11270 2.08250 2.08799 2.09056 2.09532 2.09730 2.08199 2.11910 2.08208 2.11383 2.08868 2.08066 2.08520 2.09737 2.10061 -2.95493 1.23725 -0.84178 2.87671 0.77075 -1.30636 -2.63341 1.49785 -0.55294 1.44135 -0.71058 -2.76137 1.30983 -0.85350 -2.87671 -2.77821 1.34164 -0.68157 -2.76879 1.34365 -0.67938 1.31052 -0.86022 -2.88325 3.13875 0.00178 -0.05363 3.09259 1.38104 -2.80955 -0.72320 -2.73085 -0.63825 1.44811 -0.72099 1.37161 -2.82522 -1.05351 1.03680 3.13448 1.12184 -3.07104 -0.97336 3.14146 -1.05142 1.04626 -1.08310 1.02787 3.11557 1.09965 -3.07256 -0.98487 3.11717 -1.05504 1.03265 -1.32668 2.81583 0.81648 0.77250 -1.36818 2.91567 2.87063 0.72995 -1.26939 0.73426 -2.41759 2.86694 -0.28491 -1.37896 1.75238 3.13817 -0.00251 0.00675 -3.13393 -3.12745 0.01483 0.00402 -3.13689 3.13283 -0.01329 -0.00969 3.12738 -0.00825 3.13972 3.13266 -0.00255 -3.13721 0.00157 0.00901 -3.13540 0.00164 -3.13713 3.13688 -0.00189 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000016 0.005391 0.001218 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.100684e-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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 16 17 7 8 4 5 6 15 40 41 7 18 19 10 20 21 11 22 23 24 25 9 26 27 12 28 29 30 31 32 33 34 35 13 14 15 36 16 37 17 17 38 39 1.4641 1.4733 1.4908 1.4925 1.4916 1.3996 1.0152 1.0172 1.5346 1.119 1.1037 1.5403 1.1205 1.1056 1.5399 1.121 1.1063 1.1142 1.1125 1.5377 1.1121 1.1128 1.5271 1.1073 1.1092 1.1042 1.104 1.1062 1.1056 1.1045 1.1059 1.4129 1.4209 1.4229 1.0961 1.414 1.0966 1.4242 1.4104 1.0968 1.0974 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 7 4 4 5 15 15 40 2 2 2 7 7 18 2 2 2 10 10 20 2 2 2 11 11 22 1 1 1 4 4 24 1 1 1 9 9 26 8 8 8 12 12 28 5 5 5 30 30 31 6 6 6 33 33 34 9 9 13 12 12 15 12 12 16 3 3 13 14 14 17 15 15 16 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 8 5 6 6 40 41 41 7 18 19 18 19 19 10 20 21 20 21 21 11 22 23 22 23 23 4 24 25 24 25 25 9 26 27 26 27 27 12 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 13 14 14 15 36 36 16 37 37 13 17 17 17 38 38 16 39 39 113.6609 111.9591 110.9966 112.4069 121.208 119.6412 119.0894 113.7071 110.9994 109.0833 108.9753 106.8867 106.8888 113.1416 111.0421 107.777 109.7796 108.6194 106.194 113.6037 111.0767 107.5488 109.7958 108.21 106.276 107.6214 110.0814 110.1315 109.9375 110.9544 108.1205 108.1144 109.8774 109.2278 110.4931 110.5354 108.5807 114.989 108.4318 107.05 109.2783 110.2185 106.5178 112.0977 110.6947 110.198 107.3015 107.7886 108.628 112.1252 110.2898 110.2218 108.4271 107.2803 108.3723 120.6094 120.1019 119.2862 121.0474 119.3158 119.6368 119.7806 120.056 120.1634 119.2889 121.4151 119.2954 121.1127 119.6713 119.215 119.473 120.1721 120.3547 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 8 8 7 7 7 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 40 40 41 41 2 2 2 18 18 18 19 19 19 2 2 2 20 20 20 21 21 21 2 2 2 22 22 22 23 23 23 1 1 1 26 26 26 27 27 27 8 8 28 28 29 29 9 9 14 14 9 9 13 13 12 12 36 36 12 12 37 37 3 3 13 13 14 14 38 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 7 7 7 8 8 8 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 15 15 15 15 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 4 24 25 9 26 27 7 18 19 7 18 19 10 20 21 10 20 21 11 22 23 11 22 23 13 17 13 17 1 24 25 1 24 25 1 24 25 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 12 28 29 12 28 29 12 28 29 13 14 13 14 13 14 15 36 15 36 16 37 16 37 3 17 3 17 17 38 17 38 16 39 16 39 15 39 15 -169.3819 70.8124 -48.3121 164.7547 44.0935 -74.9154 -150.9013 85.8037 -31.7174 82.5879 -40.7071 -158.2281 75.042 -48.926 -164.848 -159.2162 76.8158 -39.1062 -158.6643 76.9684 -38.9376 75.0727 -49.2946 -165.2006 179.8169 0.0786 -3.0587 177.203 79.2065 -160.8964 -41.3462 -156.4005 -36.5034 83.0468 -41.2223 78.6747 -161.7751 -60.3621 59.4062 179.5918 64.2943 -175.9374 -55.7518 180.0101 -60.2216 59.964 -61.9864 58.9516 178.5753 63.0699 -175.992 -56.3684 178.6633 -60.3986 59.2251 -75.9943 161.3709 46.8092 44.2821 -78.3527 167.0856 164.4974 41.8627 -72.699 42.0568 -138.5246 164.2361 -16.3453 -79.0331 100.3855 179.8163 -0.1371 0.393 -179.5604 -179.1927 0.8466 0.2335 -179.7271 179.4829 -0.7732 -0.5639 179.18 -0.4799 179.8875 179.4807 -0.1519 -179.7384 0.0991 0.5234 -179.6391 0.0962 -179.741 179.7304 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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1.792433 0.000000 2.261239 2.954681 2.663152 3.364129 3.696069 3.914272 3.059609 2.766151 2.750687 3.424062 4.120500 2.171300 1.096133 3.436954 2.183689 3.910507 3.449905 4.448463 3.533256 4.679038 4.125028 4.932010 4.046859 4.089806 3.102810 2.882228 3.843581 3.792960 3.040595 3.455687 2.749385 4.437831 4.449393 3.465085 5.098770 0.000000 5.067449 7.236736 5.337820 7.266741 8.002559 8.030345 6.294871 4.088800 2.761253 7.401420 8.034654 2.186815 3.441103 1.096556 3.938450 2.181759 3.450071 8.291979 7.292867 8.951041 8.407950 9.108427 7.839925 6.880268 6.222959 4.180126 4.664862 2.389027 3.316712 7.172257 6.571292 8.253900 8.452513 7.088750 8.811979 4.345045 0.000000 6.564242 7.846768 4.626294 8.329780 8.422699 8.461637 7.638104 5.896214 4.729813 7.839271 8.011176 3.445234 3.911210 2.176670 3.439667 1.096807 2.168480 9.387345 8.452185 9.498850 8.513966 9.558236 8.458572 8.455448 7.388484 5.746323 6.724210 4.724951 5.253427 7.942937 6.813574 8.545987 8.233299 6.974407 8.721369 5.007312 2.507952 0.000000 6.470773 6.691835 2.716439 7.575875 7.049732 7.139382 7.276884 6.287378 5.473157 6.615544 6.366487 3.946093 3.454549 3.452782 2.191747 2.181277 1.097428 8.592181 7.792537 8.169066 6.857175 8.166774 7.376175 8.287341 6.949827 6.036031 7.330764 5.930108 5.943024 7.049054 5.538146 7.198969 6.363610 5.383778 7.053346 4.361330 4.353920 2.500351 0.000000 5.904043 4.978929 1.015183 6.189299 5.097441 5.273362 6.341817 6.253237 5.911227 4.936574 4.314658 4.572398 3.364870 4.857669 2.112355 4.088550 2.690483 7.089341 6.486440 6.191993 4.650065 6.163957 5.781032 7.448395 6.026485 6.000606 7.365845 6.715956 6.268794 5.668835 3.965726 5.426814 4.052204 3.538490 5.047483 3.676656 5.940283 4.807172 2.515329 0.000000 4.461016 3.235143 1.017206 4.455217 3.447860 3.689437 4.746584 5.089060 5.056572 3.452269 3.051780 4.031238 2.623778 4.813587 2.098082 4.543870 3.376647 5.349557 4.776956 4.558744 3.166623 4.603876 4.255136 5.860817 4.531323 4.923819 6.172811 6.018591 5.342508 4.161529 2.607764 4.138764 2.902430 2.399027 4.007889 2.412180 5.894299 5.504595 3.727584 1.751971 0.000000 0.5821514 0.3007209 0.2366367 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= 212 212 213 214 214 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 11325 NPrTT= 56374 LenC2= 10449 LenP2D= 33323. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 6.74D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 217 217 217 217 217 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -731.191967352020 -731.308286836314 -0.116319484294 -731.556745370698 -0.248458534384 -731.566630833907 -0.009885463209 -731.575082747356 -0.008451913449 -731.575547747154 -0.000464999798 -731.575582826886 -0.000035079731 -731.575585463904 -0.000002637018 -731.575341191538 0.000244272365 -731.575341418064 -0.000000226525 -731.575341562280 -0.000000144217 -731.575341742170 -0.000000179890 -731.575341748112 -0.000000005942 -731.575341748495 -0.000000000382 -731.575341748540 -0.000000000046 -731.575341748560 -0.000000000020 -731.575341749 16 7.289391282162e+02 -4.231298983828e+03 1.506928862922e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290340132. IVT= 164256 IEndB= 164256 NGot= 4160749568 MDV= 3875661057 LenX= 3875661057 LenY= 3875613092 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.98906341e-01 -3.68899735e-02 -5.49286394e-02 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 8 7 7 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 1 1 1 1 1 1 1 1 -0.004169643 -0.020673699 0.013955427 0.002273565 -0.000338295 -0.001413510 -0.003758611 0.008502750 -0.005719930 -0.017877742 0.004732356 0.003027669 -0.008084632 -0.007259303 0.015670997 -0.018141857 -0.010969312 -0.002619121 0.015860786 0.009983115 0.005029446 -0.013145125 0.008863214 0.000978053 -0.001669147 -0.004067109 0.004437160 0.009617803 -0.004046599 0.009211109 0.000833156 -0.009177910 -0.010107474 0.008368445 0.023336244 0.011557754 0.004017335 -0.000095885 0.008479183 -0.011139253 0.002835391 -0.016537973 0.011498441 -0.028961413 0.018839281 -0.003983624 -0.003410554 -0.006385931 -0.011422390 -0.007895349 -0.013882385 0.013696097 0.006130926 -0.006545529 0.001254117 -0.002368816 0.004893433 0.014318520 0.001226332 -0.008030326 -0.003938532 -0.003386369 -0.006478982 0.013516314 0.004351152 -0.007875599 -0.002600100 0.008388006 0.002974558 0.006761043 0.012047965 0.001468145 -0.000842491 -0.001533126 -0.011154436 -0.003285115 0.001792537 -0.011241424 0.002246924 0.013525693 0.001178236 -0.002038042 0.005849363 -0.003682644 0.004119042 0.002182925 0.005336376 0.002018407 0.005413029 0.003388218 -0.005859851 0.001610919 0.000356950 0.003975323 -0.005460736 0.002704773 0.003668849 -0.005875927 0.001062720 -0.003393135 0.000580218 0.005003827 -0.002125866 -0.000364393 -0.006755057 0.004401345 0.001542141 0.003294730 -0.001512175 0.006758512 -0.001946506 -0.004397282 -0.001560718 -0.005144288 -0.001570336 -0.007021269 -0.000490857 0.000150530 -0.003596910 0.000874212 0.002358908 -0.001589097 0.002289718 0.028961413 0.008180505 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -731.599827246160 -731.599840430578 -0.000013184418 -731.599840417551 0.000000013027 -731.599840472069 -0.000000054518 -731.599840476613 -0.000000004544 -731.599840477139 -0.000000000526 -731.599840477163 -0.000000000024 -731.599840477207 -0.000000000044 -731.599840477 8 7.277402531910e+02 -4.213685151459e+03 1.498698203566e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290340132. IVT= 164256 IEndB= 164256 NGot= 4160749568 MDV= 3875661057 LenX= 3875661057 LenY= 3875613092 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.751774 -13.988917 -13.987235 -9.938683 -9.934534 -9.927166 -9.921072 -9.918876 -9.917991 -9.889850 -9.887771 -9.886507 -9.883010 -9.877682 -9.877676 -9.870994 -9.864165 -0.922373 -0.834230 -0.818331 -0.742420 -0.701953 -0.686488 -0.676598 -0.642654 -0.636662 -0.619994 -0.561501 -0.559857 -0.545172 -0.523909 -0.509609 -0.503483 -0.452571 -0.445387 -0.440991 -0.432183 -0.420997 -0.407735 -0.402852 -0.401347 -0.385429 -0.379471 -0.365938 -0.357168 -0.353944 -0.344458 -0.337547 -0.333306 -0.324142 -0.322693 -0.314549 -0.311991 -0.306667 -0.305404 -0.293976 -0.287943 -0.285469 -0.275414 -0.255972 -0.244993 -0.197705 -0.191348 -0.164015 -0.151559 -0.011907 0.005037 0.053829 0.065844 0.080659 0.081871 0.092273 0.104251 0.105494 0.108259 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0.27056 0.51573 0.27228 0.49732 0.21022 0.49328 0.17156 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O N N 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 H H H H H H H H -0.279296 -0.113446 -0.732306 -0.364999 -0.325541 -0.318784 -0.229431 -0.249663 -0.550177 -0.670135 -0.689863 0.519988 -0.594913 -0.508240 0.497438 -0.187077 -0.450122 0.183123 0.223632 0.187657 0.197534 0.184490 0.203751 0.183819 0.187536 0.192189 0.191127 0.198434 0.232264 0.219540 0.231657 0.204909 0.203004 0.234024 0.213040 0.298228 0.225026 0.211982 0.211989 0.292457 0.335152 0.00000 1.18832809e+00 -1.80677724e-01 -6.61741178e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0204 -0.4592 -1.6820 3.4875 -99.2823 -90.8487 -107.6945 -0.6114 -1.2617 -0.5662 -0.0071 8.4265 -8.4193 -0.6114 -1.2617 -0.5662 -34.5368 -18.6613 -7.2932 -27.3955 -1.8571 -2.6564 4.5962 2.8407 -8.8251 -7.3408 -3980.9425 -1729.9389 -779.9450 127.2745 179.1048 134.1281 -65.6572 189.1154 -65.6794 -939.5504 -852.3246 -462.8342 -15.1780 59.3758 20.2962 0 -731.5998405 4.617E-9 1.929E-5 -0.0052956,6.2648675,-6.259572,-0.454572,-0.9380581,-0.4209667 C01 [X(C14H24N2O1)] 1.1883281 -0.1806777 -0.6617412 @ -0.000012323 0.000010332 -0.000031904 0.000039944 0.000087620 -0.000010442 -0.000002486 0.000006237 0.000005887 -0.000086623 -0.000069217 0.000003547 -0.000011496 -0.000034413 0.000041588 0.000030114 -0.000030757 -0.000027052 0.000016864 0.000029292 0.000040063 0.000006692 0.000007521 0.000021174 -0.000004161 -0.000017200 -0.000028943 -0.000004368 0.000009469 -0.000013408 -0.000007722 -0.000002040 0.000002030 -0.000047102 0.000024087 0.000019833 0.000016323 0.000001833 -0.000011734 0.000013292 -0.000008669 0.000000718 0.000016495 0.000003019 0.000004499 0.000004755 -0.000010669 -0.000002862 -0.000019038 -0.000000333 0.000004556 0.000008475 0.000019697 -0.000003834 0.000028725 -0.000009016 0.000006392 -0.000019158 0.000007576 -0.000001489 0.000020647 0.000008104 0.000003389 -0.000015975 0.000005691 0.000004737 -0.000015146 -0.000024282 0.000000386 -0.000015146 -0.000001872 0.000008060 0.000018101 0.000006161 0.000000138 -0.000000998 -0.000003059 0.000002992 -0.000009022 -0.000000724 -0.000006419 0.000005346 0.000000558 0.000018225 0.000009485 -0.000001586 0.000009796 0.000006966 0.000008651 -0.000003562 0.000011833 -0.000000452 -0.000002663 0.000002211 -0.000004537 0.000000968 0.000021151 0.000003198 -0.000020690 -0.000005839 0.000012759 -0.000021802 -0.000013409 -0.000001186 -0.000008484 -0.000010731 -0.000012901 -0.000000535 0.000003412 -0.000002085 0.000006703 0.000000926 -0.000006089 -0.000000304 0.000001715 -0.000002750 -0.000002927 0.000005775 -0.000006864 -0.000007086 0.000011497 -0.000001104 0.000000459 212.16259999999988 AuxInfo=1/0/N:10,11,5,6,16,14,17,9,4,8,7,13,12,15,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,12.3,13.3,14.3/rA:41ONNCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s1s4;s1;s8;s5;s6;s9;s12;s12;s3s13;s14;s15s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s13;s14;s16;s17;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000033201 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C14H24N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 212.16259999999988 0 1 AuxInfo=1/0/N:10,11,5,6,16,14,17,9,4,8,7,13,12,15,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,12.3,13.3,14.3/rA:41ONNCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s1s4;s1;s8;s5;s6;s9;s12;s12;s3s13;s14;s15s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s13;s14;s16;s17;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13566.inp" -scrdir="/scratch/" chk=000033201-Freq.chk nprocshared=8 mem=31GB #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 000033201 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 16 14 14 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 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 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 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000180 0.000052 0.113909 0.027030 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.046153e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1255.6468092462 218 504 218 65 65 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 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.16259999999988 AuxInfo=1/0/N:10,11,5,6,16,14,17,9,4,8,7,13,12,15,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,12.3,13.3,14.3/rA:41ONNCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s1s4;s1;s8;s5;s6;s9;s12;s12;s3s13;s14;s15s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s13;s14;s16;s17;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.120727 0.000000 4.890316 4.168028 0.000000 2.420496 1.490819 5.280813 0.000000 4.128042 1.492545 4.420036 2.472725 0.000000 4.153194 1.491618 4.615716 2.457854 2.479893 0.000000 1.464092 2.533205 5.371024 1.534579 3.794298 3.223401 0.000000 1.473307 4.364676 5.273761 3.766950 5.480066 5.168022 2.458771 0.000000 2.438050 5.155726 4.989312 4.807317 6.030687 6.113865 3.763346 1.537743 0.000000 4.042026 2.531255 4.234358 3.155618 1.540307 3.830137 4.236201 5.361891 5.558645 0.000000 5.048530 2.536854 3.890126 3.816963 3.171602 1.539896 4.385966 5.866113 6.582101 4.354649 0.000000 3.148505 5.057037 3.735691 5.156835 5.832441 5.920748 4.347676 2.584723 1.527114 5.333893 6.035284 0.000000 3.023127 4.000152 2.435573 4.442506 4.681808 4.829569 3.972666 3.048336 2.554573 4.283590 4.794515 1.412943 0.000000 4.547612 6.367704 4.241297 6.561720 7.088539 7.141546 5.726355 3.790734 2.554923 6.522200 7.056204 1.420909 2.445318 0.000000 4.365685 4.607390 1.399639 5.399243 5.086034 5.226998 5.138365 4.423740 3.869063 4.713390 4.767365 2.468733 1.422852 2.841929 0.000000 5.521075 6.760594 3.738580 7.237093 7.355775 7.414508 6.581764 4.953354 3.852434 6.802871 7.038514 2.452400 2.814403 1.414014 2.448298 0.000000 5.462743 6.023263 2.462790 6.757980 6.494046 6.586458 6.350949 5.221363 4.375744 6.028794 6.018966 2.848673 2.456816 2.459614 1.424194 1.410403 0.000000 3.355101 2.161134 6.227713 1.119046 2.966197 2.590742 2.173470 4.600317 5.781982 3.911041 4.115245 6.213035 5.517982 7.614353 6.435952 8.298328 7.801694 0.000000 2.475535 2.125255 5.563516 1.103732 2.520884 3.379178 2.134751 3.933632 4.765900 2.716138 4.646735 5.220804 4.594844 6.631223 5.613397 7.364758 6.946860 1.785535 0.000000 4.704402 2.164256 5.537420 2.668189 1.120450 2.899283 4.174360 6.128784 6.806317 2.189979 3.830429 6.778121 5.707369 8.081465 6.191604 8.424559 7.601352 2.770135 2.599024 0.000000 4.968185 2.111346 4.156148 3.395744 1.105635 2.551584 4.619949 6.217175 6.695022 2.163899 2.717144 6.273580 4.987267 7.420902 5.090539 7.486508 6.459273 3.809065 3.600486 1.780119 0.000000 4.965478 2.164298 5.572687 2.876532 2.680529 1.120995 3.899095 6.076306 7.086691 4.195303 2.190238 6.977853 5.889131 8.227274 6.276480 8.507579 7.649725 2.601133 3.701609 2.672243 2.691326 0.000000 3.926165 2.108066 5.068829 2.516453 3.400420 1.106299 2.795934 4.739089 5.867949 4.629944 2.158685 5.820586 4.912002 7.036682 5.458087 7.427182 6.748266 2.535629 3.595776 3.764227 3.624237 1.782041 0.000000 2.122589 3.461563 6.474130 2.182341 4.635146 4.019801 1.114247 2.816293 4.246354 5.084554 5.300820 5.106308 4.940939 6.450579 6.173532 7.430030 7.326817 2.371949 2.602687 4.808990 5.522746 4.506914 3.455020 0.000000 2.121923 2.687679 5.109381 2.194044 4.141081 2.909506 1.112545 2.642417 3.976667 4.780620 3.866070 4.333362 3.892854 5.614738 4.912355 6.359602 6.078016 2.684439 3.058707 4.632269 4.758001 3.720684 2.214683 1.802889 0.000000 2.126423 4.391309 5.073950 3.992829 5.671078 4.895008 2.612728 1.112127 2.190643 5.780298 5.434319 2.748238 3.067106 3.815592 4.270393 4.828273 5.026866 4.750477 4.432249 6.374508 6.272053 5.863805 4.324445 3.048759 2.305869 0.000000 2.118683 5.106319 6.384569 4.235174 6.225326 5.878130 2.839191 1.112803 2.191693 6.127994 6.729831 3.521817 4.140360 4.587064 5.521359 5.852916 6.254050 4.897650 4.331885 6.736437 7.048805 6.687441 5.345186 2.748820 3.143655 1.806609 0.000000 3.369758 6.197266 5.850306 5.776422 7.124579 7.075599 4.594612 2.160408 1.107257 6.660030 7.520609 2.162089 3.441044 2.631630 4.620493 4.037176 4.854590 6.689971 5.756140 7.883485 7.785019 8.055987 6.729277 4.911079 4.730554 2.632943 2.397716 0.000000 2.537691 5.262537 5.338346 4.814765 5.921869 6.417840 3.986949 2.143623 1.109175 5.226502 6.998480 2.175576 2.999481 3.152196 4.303395 4.392673 4.866777 5.802496 4.518896 6.622994 6.675572 7.310095 6.297003 4.411433 4.468228 3.071828 2.574997 1.776130 0.000000 3.525091 2.829241 4.862916 2.903180 2.207102 4.276878 3.861020 4.884079 5.096518 1.104156 5.056418 5.153842 4.345502 6.407644 5.058213 6.899732 6.332471 3.688059 2.134210 2.583413 3.101338 4.648139 4.892549 4.564242 4.619304 5.481123 5.514154 6.166759 4.612137 0.000000 3.939279 2.800529 3.257477 3.605181 2.189379 4.039564 4.379754 5.067600 5.036320 1.104044 4.262178 4.562170 3.435661 5.640783 3.705505 5.799036 4.977492 4.524483 3.312187 3.112091 2.510750 4.633518 4.785400 5.346994 4.780500 5.425811 5.959863 6.127115 4.782298 1.778528 0.000000 5.107190 3.479245 4.874210 4.116775 2.184671 4.633614 5.295107 6.426213 6.534526 1.106193 5.049492 6.262408 5.207723 7.370739 5.477554 7.554535 6.719719 4.729474 3.596447 2.500771 2.502680 4.822406 5.531967 6.089246 5.858398 6.876159 7.169014 7.624721 6.114956 1.785810 1.795212 0.000000 5.607784 2.850068 3.779870 4.285819 2.935152 2.208203 5.087199 6.537278 7.096015 4.035566 1.105628 6.441448 5.097851 7.421454 4.887175 7.278623 6.132488 4.618962 4.931220 3.602063 2.140312 2.576755 3.099164 6.041516 4.734154 6.221503 7.447545 8.089473 7.399048 4.915261 3.946522 4.527250 0.000000 4.692550 2.798561 3.074899 4.021457 3.610797 2.184189 4.264839 5.299502 5.877998 4.501448 1.104471 5.185286 3.962678 6.103771 3.841216 6.026462 5.024632 4.540147 4.826438 4.464565 3.262269 3.109231 2.499725 5.258264 3.634686 4.781215 6.242711 6.765867 6.398017 5.149363 4.155723 5.296613 1.792837 0.000000 5.905738 3.482586 4.747149 4.609354 4.137963 2.184387 5.092873 6.622930 7.431364 5.412893 1.105891 6.895939 5.711242 7.856872 5.624680 7.796949 6.780442 4.712281 5.527422 4.638067 3.631819 2.505040 2.491687 5.898689 4.433907 6.066369 7.429600 8.308614 7.929167 6.105795 5.361311 6.060944 1.780957 1.792432 0.000000 2.261239 2.954681 2.663152 3.364129 3.696069 3.914272 3.059609 2.766150 2.750687 3.424062 4.120500 2.171300 1.096133 3.436954 2.183689 3.910507 3.449905 4.448464 3.533256 4.679038 4.125028 4.932010 4.046859 4.089805 3.102810 2.882228 3.843581 3.792960 3.040595 3.455687 2.749385 4.437831 4.449393 3.465085 5.098769 0.000000 5.067449 7.236736 5.337820 7.266742 8.002560 8.030345 6.294872 4.088800 2.761253 7.401420 8.034654 2.186816 3.441104 1.096557 3.938450 2.181759 3.450072 8.291980 7.292867 8.951041 8.407950 9.108427 7.839926 6.880268 6.222959 4.180126 4.664862 2.389027 3.316712 7.172258 6.571292 8.253899 8.452514 7.088751 8.811979 4.345045 0.000000 6.564242 7.846767 4.626294 8.329780 8.422699 8.461637 7.638104 5.896214 4.729813 7.839270 8.011176 3.445234 3.911210 2.176670 3.439667 1.096807 2.168480 9.387345 8.452185 9.498850 8.513966 9.558236 8.458572 8.455447 7.388484 5.746323 6.724211 4.724951 5.253427 7.942937 6.813574 8.545986 8.233299 6.974407 8.721369 5.007312 2.507952 0.000000 6.470773 6.691835 2.716439 7.575875 7.049732 7.139382 7.276884 6.287378 5.473156 6.615544 6.366487 3.946094 3.454549 3.452781 2.191747 2.181277 1.097428 8.592181 7.792537 8.169065 6.857175 8.166774 7.376175 8.287341 6.949826 6.036031 7.330764 5.930108 5.943024 7.049054 5.538146 7.198969 6.363610 5.383778 7.053346 4.361330 4.353920 2.500350 0.000000 5.904043 4.978929 1.015183 6.189300 5.097441 5.273362 6.341817 6.253237 5.911227 4.936574 4.314658 4.572399 3.364870 4.857669 2.112355 4.088550 2.690482 7.089342 6.486440 6.191993 4.650066 6.163957 5.781032 7.448395 6.026485 6.000606 7.365845 6.715956 6.268794 5.668835 3.965726 5.426814 4.052204 3.538490 5.047483 3.676656 5.940283 4.807172 2.515329 0.000000 4.461017 3.235143 1.017207 4.455218 3.447860 3.689437 4.746584 5.089061 5.056573 3.452269 3.051780 4.031238 2.623779 4.813587 2.098083 4.543871 3.376647 5.349558 4.776956 4.558744 3.166623 4.603876 4.255136 5.860817 4.531323 4.923820 6.172812 6.018591 5.342509 4.161530 2.607764 4.138764 2.902430 2.399027 4.007888 2.412181 5.894300 5.504595 3.727585 1.751971 0.000000 C14H24N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.16259999999988 AuxInfo=1/0/N:10,11,5,6,16,14,17,9,4,8,7,13,12,15,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,12.3,13.3,14.3/rA:41ONNCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s1s4;s1;s8;s5;s6;s9;s12;s12;s3s13;s14;s15s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s13;s14;s16;s17;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5821514 0.3007209 0.2366367 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= 11325 NPrTT= 56374 LenC2= 10449 LenP2D= 33323. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 6.74D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 217 217 217 217 217 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -731.254954322731 -731.364994367911 -0.110040045180 -731.583942800392 -0.218948432481 -731.590909436181 -0.006966635789 -731.599590861341 -0.008681425161 -731.599960058075 -0.000369196734 -731.600001114926 -0.000041056851 -731.600004550100 -0.000003435174 -731.599884557553 0.000119992547 -731.599884574179 -0.000000016626 -731.599884781525 -0.000000207346 -731.599884861367 -0.000000079842 -731.599884869015 -0.000000007648 -731.599884869270 -0.000000000255 -731.599884869322 -0.000000000052 -731.599884869345 -0.000000000023 -731.599884869 16 7.277400075293e+02 -4.213684736853e+03 1.498698035208e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340500. IVT= 164624 IEndB= 164624 NGot= 4160749568 MDV= 3875660689 LenX= 3875660689 LenY= 3875612724 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= 23871 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 4160748936 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290187734. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 9.95D-15 1.00D-09 XBig12= 2.90D+02 8.57D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 9.95D-15 1.00D-09 XBig12= 6.36D+01 1.53D+00. 123 vectors produced by pass 2 Test12= 9.95D-15 1.00D-09 XBig12= 2.09D-01 5.05D-02. 123 vectors produced by pass 3 Test12= 9.95D-15 1.00D-09 XBig12= 4.18D-05 5.30D-04. 58 vectors produced by pass 4 Test12= 9.95D-15 1.00D-09 XBig12= 5.73D-09 9.91D-06. 3 vectors produced by pass 5 Test12= 9.95D-15 1.00D-09 XBig12= 4.23D-13 4.53D-08. 2 vectors produced by pass 6 Test12= 9.95D-15 1.00D-09 XBig12= 3.17D-16 2.79D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 555 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 201.148 -5.566 188.065 0.916 1.935 123.488 330.564 -21.075 335.490 7.152 6.436 194.554 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2335S Tue May 2 21:32:08 2017 -18.75179 -13.98895 -13.98723 -9.93868 -9.93454 -9.92716 -9.92108 -9.91888 -9.91799 -9.88984 -9.88777 -9.88651 -9.88301 -9.87768 -9.87767 -9.87099 -9.86415 -0.92238 -0.83424 -0.81833 -0.74242 -0.70195 -0.68649 -0.67660 -0.64265 -0.63666 -0.61999 -0.56150 -0.55986 -0.54518 -0.52390 -0.50961 -0.50349 -0.45257 -0.44539 -0.44100 -0.43219 -0.42100 -0.40773 -0.40286 -0.40135 -0.38543 -0.37947 -0.36594 -0.35717 -0.35394 -0.34445 -0.33755 -0.33330 -0.32414 -0.32270 -0.31455 -0.31199 -0.30667 -0.30540 -0.29398 -0.28794 -0.28547 -0.27541 -0.25598 -0.24499 -0.19771 -0.19135 -0.16404 -0.15156 -0.01189 0.00505 0.05382 0.06583 0.08066 0.08186 0.09228 0.10425 0.10549 0.10825 0.11714 0.11830 0.12254 0.12796 0.13091 0.13536 0.14697 0.14893 0.15104 0.15822 0.16134 0.16840 0.16970 0.17306 0.18090 0.18231 0.18513 0.19232 0.19381 0.19760 0.20390 0.20665 0.21465 0.21724 0.22602 0.22942 0.23901 0.24636 0.25292 0.26303 0.27616 0.27871 0.28993 0.30328 0.30736 0.31268 0.31746 0.31904 0.32621 0.33100 0.33854 0.34459 0.35444 0.36351 0.36558 0.37236 0.38044 0.38503 0.38674 0.39855 0.40417 0.40554 0.41343 0.41764 0.42756 0.43484 0.44761 0.44821 0.45442 0.45914 0.46560 0.47213 0.47682 0.49306 0.50453 0.50876 0.52027 0.54013 0.55584 0.56304 0.57862 0.59841 0.63790 0.65499 0.67255 0.68355 0.70312 0.71767 0.74315 0.75315 0.78066 0.83582 0.84465 0.85373 0.87582 0.89923 0.90644 0.91607 0.92821 0.94275 0.95283 0.95844 0.97135 0.98305 0.98798 1.00068 1.02632 1.03586 1.05137 1.06341 1.07199 1.07524 1.08451 1.10537 1.11005 1.11747 1.12883 1.14183 1.16007 1.17077 1.17925 1.19530 1.20607 1.22682 1.25183 1.27183 1.30269 1.32857 1.36451 1.37967 1.41858 1.43443 1.46143 1.53782 1.55901 1.78728 22.33349 22.49219 22.52309 22.55565 22.56003 22.58523 22.59644 22.62937 22.64993 22.65213 22.67237 22.70076 22.73669 22.82030 31.52911 31.54553 41.54548 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O N N 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 H H H H H H H H -0.279300 -0.113358 -0.732373 -0.365431 -0.325475 -0.318794 -0.229303 -0.249663 -0.550162 -0.670185 -0.689882 0.519941 -0.594724 -0.508127 0.497450 -0.187038 -0.450136 0.183153 0.223786 0.187650 0.197541 0.184499 0.203757 0.183807 0.187519 0.192165 0.191145 0.198437 0.232272 0.219561 0.231674 0.204914 0.203004 0.234025 0.213043 0.298087 0.224970 0.211963 0.211981 0.292465 0.335140 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 O N N C C C C C C C C C C C C C C -0.279300 -0.113358 -0.104768 0.041509 0.059716 0.069462 0.142023 0.133647 -0.119453 -0.014036 -0.039809 0.519941 -0.296638 -0.283158 0.497450 0.024926 -0.238156 0.00000 1.26766216e+00 -1.04547020e-01 -5.15497801e-01 2.01147508e+02 -5.56593751e+00 1.88064625e+02 9.16344894e-01 1.93479882e+00 1.23488079e+02 -7.1860 -0.0009 0.0003 0.0007 5.5581 9.2621 23.9723 30.5142 42.2640 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.9446 30.2519 42.1873 55.3959 66.6070 87.4142 108.1932 133.2179 153.2933 181.1828 193.3658 206.2686 220.0654 243.8180 261.3875 283.8970 287.3464 301.1653 323.8722 352.2814 392.0076 433.1256 438.8218 451.7243 463.8040 473.9276 518.4160 531.8084 534.4709 616.9411 704.7284 708.1433 716.7900 770.0838 789.5834 793.3902 800.2513 859.5560 884.5216 901.8307 914.4312 923.7443 936.9744 956.2459 982.2523 989.7077 1002.1882 1018.4594 1039.6084 1047.7497 1061.2573 1073.3732 1085.4994 1085.9030 1091.1389 1100.2701 1119.2622 1165.2695 1174.6627 1179.9240 1196.8284 1198.0027 1225.9176 1237.7732 1277.4156 1285.5358 1291.5350 1300.9887 1326.1135 1334.2784 1352.7396 1357.3806 1364.1638 1374.8091 1386.6737 1393.6147 1396.0413 1397.5038 1442.6494 1453.4826 1460.3491 1465.6902 1467.8093 1471.9174 1474.4913 1477.5526 1482.3917 1487.4353 1492.0293 1494.0827 1595.3407 1625.0628 1634.0181 2844.2737 2852.1241 2870.1823 2914.2274 2926.3480 2965.6544 2969.7990 2979.2566 2986.5280 2987.8075 3020.5872 3029.1448 3035.4885 3062.2960 3071.1418 3079.9378 3086.2514 3091.2113 3108.2459 3121.2934 3132.6236 3145.1814 3551.5630 3699.8794 3.6066 3.4849 4.4999 3.2458 3.8366 1.8143 2.1876 3.1726 3.6962 3.9552 1.3838 1.3487 3.4422 2.8388 1.9435 2.7177 1.8511 2.3336 1.1905 2.3726 2.8650 2.0418 2.0814 1.2361 2.5665 3.0718 3.7142 3.3844 4.0929 3.7139 1.8660 2.7775 4.6413 2.1286 1.9653 1.1700 1.1486 1.4398 2.1404 2.3754 1.9576 1.9904 1.5026 1.3294 5.9160 1.8646 2.6565 1.9446 2.6239 1.6465 2.5234 1.9249 2.2489 2.2388 2.9004 1.5798 1.9105 1.4792 1.2826 1.2920 2.0480 1.3628 1.3061 1.1864 1.1251 1.2358 1.2300 1.5424 1.5848 1.2515 1.8140 1.3751 1.3367 1.3794 1.2359 5.9287 1.3278 1.3279 1.2011 1.0737 1.1684 1.1406 1.6403 1.0880 1.0647 1.0529 1.1915 1.0959 1.0959 2.2854 6.1697 2.8287 1.4828 1.0722 1.0717 1.0698 1.0570 1.0563 1.1040 1.0817 1.0358 1.0365 1.0855 1.0869 1.0868 1.0981 1.0875 1.0982 1.0984 1.1003 1.1000 1.0851 1.0913 1.0922 1.0993 1.0448 1.1040 0.0012 0.0019 0.0047 0.0059 0.0100 0.0082 0.0151 0.0332 0.0512 0.0765 0.0305 0.0338 0.0982 0.0994 0.0782 0.1291 0.0901 0.1247 0.0736 0.1735 0.2594 0.2257 0.2361 0.1486 0.3253 0.4065 0.5881 0.5639 0.6889 0.8329 0.5460 0.8206 1.4050 0.7437 0.7219 0.4339 0.4334 0.6268 0.9866 1.1382 0.9645 1.0007 0.7772 0.7162 3.3630 1.0761 1.5720 1.1884 1.6708 1.0650 1.6745 1.3067 1.5613 1.5554 2.0345 1.1268 1.4101 1.1834 1.0427 1.0598 1.7284 1.1523 1.1565 1.0709 1.0817 1.2033 1.2089 1.5381 1.6420 1.3127 1.9557 1.4928 1.4656 1.5361 1.4001 6.7841 1.5247 1.5280 1.4729 1.3365 1.4681 1.4437 2.0822 1.3888 1.3639 1.3543 1.5426 1.4286 1.4374 3.0059 9.2517 4.4013 2.3327 5.1107 5.1363 5.1925 5.2890 5.3296 5.7208 5.6208 5.4169 5.4470 5.7091 5.8427 5.8754 5.9615 6.0087 6.1027 6.1390 6.1751 6.1930 6.1765 6.2641 6.3148 6.4071 7.7648 8.9039 0.0713 0.1973 0.1254 0.4309 0.3538 0.3978 0.7612 3.4168 4.9560 10.2691 4.9420 3.5871 3.5430 4.1322 1.0169 4.5563 1.6899 2.6582 211.3759 1.5711 2.8746 7.8081 5.0803 43.3629 5.7487 6.0377 1.2281 7.3009 0.3628 1.1414 28.0140 15.5018 3.2771 31.6720 25.0656 5.6451 2.6453 1.0066 13.0362 7.8094 1.1875 2.2688 21.1756 0.1102 4.9088 9.4742 30.0205 8.9944 48.3081 5.3261 42.1096 12.0284 26.1342 8.6783 29.1698 27.1855 5.3175 7.6878 2.5905 4.8069 19.0455 6.5475 12.1507 13.8023 4.6471 9.6027 19.4274 21.9002 16.6745 35.8057 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