Gaussian 09 GINC-KIMIK2078 CBGUSER 000293386 EM64L-G09RevD.01 23-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 212.15929999999992 0 1 AuxInfo=1/0/N:6,7,15,11,13,14,4,9,10,12,8,17,16,5,3,2,1/E:(5,6)(8,9)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:31OO1CCC3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s6;s5s7;s3;s3;s5;s8;s9;s10;s11;s1s12s15;s2s13s14;s4;s4;s6;s6;s7;s7;s9;s10;s11;s12;s13;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12920.inp" -scrdir="/scratch/" chk=000293386.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000293386 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 16 16 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 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 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 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 (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 1 1 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 31 17 4 5 9 10 6 18 19 8 11 7 20 21 8 22 23 12 13 24 14 25 15 26 16 27 17 28 17 29 16 30 1.3728 0.9886 1.2136 1.5534 1.5219 1.5206 1.52 1.5289 1.1083 1.1073 1.4051 1.41 1.5317 1.1073 1.1077 1.5036 1.1124 1.1097 1.4064 1.3352 1.0921 1.3356 1.0919 1.3881 1.0933 1.3974 1.0843 1.4886 1.0909 1.4867 1.0909 1.4069 1.0873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 4 4 4 5 5 9 3 3 3 6 6 18 3 3 8 4 4 4 7 7 20 6 6 6 8 8 22 5 5 7 3 3 13 3 3 14 5 5 15 8 8 16 9 9 17 10 10 17 11 11 16 1 1 12 2 2 13 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 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 16 16 16 17 17 17 31 5 9 10 9 10 10 6 18 19 18 19 19 8 11 11 7 20 21 20 21 21 8 22 23 22 23 23 7 12 12 13 24 24 14 25 25 15 26 26 16 27 27 17 28 28 17 29 29 16 30 30 12 15 15 13 14 14 112.304 112.7939 106.8558 108.1661 108.8948 107.7242 112.4851 111.7015 109.6808 109.5296 109.448 110.5599 105.7458 122.189 118.1805 119.617 110.4615 110.0222 110.417 109.9998 110.0145 105.8281 112.7883 109.9233 109.5588 108.4416 110.421 105.4419 122.1596 119.9127 117.9196 123.4033 114.6178 121.9784 123.408 114.5744 122.0172 121.4061 119.325 119.2688 118.8645 120.3347 120.8007 122.1708 122.9752 114.854 122.213 122.9207 114.8663 117.9114 122.2021 119.8864 122.5536 115.1651 122.2812 122.015 122.2322 115.7516 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 31 31 5 5 5 9 9 9 10 10 10 4 4 9 9 10 10 4 4 5 5 10 10 4 4 5 5 9 9 3 3 3 18 18 18 19 19 19 3 3 11 11 3 3 8 8 4 4 4 20 20 20 21 21 21 6 6 22 22 23 23 5 5 7 7 3 3 24 24 3 3 25 25 5 5 26 26 8 8 27 27 9 9 28 28 10 10 29 29 11 11 30 30 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 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 16 16 16 16 12 15 6 18 19 6 18 19 6 18 19 8 11 8 11 8 11 13 24 13 24 13 24 14 25 14 25 14 25 7 20 21 7 20 21 7 20 21 7 12 7 12 15 26 15 26 8 22 23 8 22 23 8 22 23 5 12 5 12 5 12 16 27 16 27 17 28 17 28 17 29 17 29 16 30 16 30 1 15 1 15 2 14 2 14 2 13 2 13 1 12 1 12 -0.1225 179.7765 41.6895 -79.8394 164.5238 161.3168 39.7879 -75.8489 -77.3516 161.1195 45.4827 -12.2543 169.0879 -130.6968 50.6454 107.0433 -71.6145 111.8978 -67.8433 -125.9908 54.2681 -6.6556 173.6034 -111.3154 68.4866 126.481 -53.7171 6.4659 -173.7321 -61.023 177.3425 60.8935 60.6405 -60.9941 -177.4431 176.7319 55.0974 -61.3517 1.4233 -179.6308 -179.9376 -0.9916 179.5841 -0.2881 0.8907 -178.9815 49.0721 -72.0751 172.5002 170.7198 49.5726 -65.852 -73.0812 165.7716 50.347 -20.0099 161.0241 101.9764 -76.9896 -142.9584 38.0755 0.4836 -179.6282 179.4737 -0.638 1.0172 -179.0519 -179.2603 0.6705 -0.6414 179.4271 179.571 -0.3605 -0.2661 179.8576 179.6061 -0.2702 -179.9595 0.1486 0.1529 -179.7391 -175.1837 5.1961 4.8803 -174.7399 174.9942 -5.3865 -5.0692 174.5501 179.8422 -0.2584 -0.2786 179.6208 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 186 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 31 31 31 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= 8515 NPrTT= 43764 LenC2= 7878 LenP2D= 26839. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 3.98D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00319 0.00465 0.00643 0.01067 0.01190 0.01273 0.01298 0.01546 0.01758 0.01778 0.02027 0.02045 0.02054 0.02072 0.02093 0.02107 0.02124 0.02153 0.02172 0.03019 0.03109 0.03839 0.04263 0.04849 0.05035 0.05283 0.05399 0.05941 0.07465 0.07900 0.08238 0.09424 0.09552 0.10580 0.11881 0.12766 0.14675 0.15766 0.15998 0.16000 0.16000 0.16003 0.16015 0.16300 0.17801 0.18595 0.21977 0.22310 0.22527 0.22592 0.23332 0.24667 0.24996 0.25083 0.26507 0.27459 0.28235 0.28974 0.29459 0.30132 0.30626 0.32327 0.32499 0.32695 0.32801 0.32859 0.32897 0.33143 0.33319 0.34443 0.34588 0.34623 0.34711 0.34861 0.35182 0.36013 0.40003 0.41109 0.44098 0.44523 0.45601 0.47532 0.49815 0.50781 0.54402 0.59378 0.82526 RFO step: Lambda=-1.20791610D-06. 1 2 3 0.00112949 0.00000151 0.00000000 0.00000116 0.00000056 0.00000056 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 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 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 2.65592 1.86965 2.41002 2.98136 2.93900 2.86882 2.87542 2.91171 2.09539 2.08727 2.68712 2.68534 2.91210 2.09019 2.09142 2.88246 2.09826 2.09119 2.68028 2.57845 2.07676 2.57897 2.07459 2.65383 2.07122 2.66675 2.07726 2.80520 2.07135 2.80420 2.07146 2.67201 2.06620 1.93694 1.92831 1.86977 1.90302 1.92076 1.89126 1.95095 1.96208 1.89348 1.89198 1.89899 1.94291 1.87167 2.14195 2.06606 2.07454 1.91818 1.91180 1.92678 1.91900 1.92362 1.86379 1.96282 1.89850 1.92956 1.90127 1.91453 1.85365 2.13204 2.08004 2.07103 2.16910 2.01453 2.09940 2.16422 2.02469 2.09426 2.12945 2.07648 2.07726 2.11179 2.07706 2.09433 2.12478 2.12616 2.03224 2.12829 2.12469 2.03019 2.07309 2.12625 2.08384 2.14685 2.03890 2.09742 2.12750 2.12792 2.02776 0.00276 3.13871 0.76823 -1.33265 2.92350 2.86047 0.75959 -1.26744 -1.30848 2.87383 0.84680 -0.24411 2.93666 -2.30539 0.87538 1.83972 -1.26269 2.02923 -1.09314 -2.15689 1.00393 -0.05444 3.10637 -2.02100 1.12630 2.16252 -0.97336 0.04294 -3.09294 -1.10898 3.06410 1.01654 0.98872 -1.12139 3.11423 3.04763 0.93753 -1.11004 0.04614 -3.10951 -3.13481 -0.00727 3.11454 -0.02639 0.01058 -3.13035 0.86677 -1.24085 3.01336 2.97254 0.86491 -1.16406 -1.26063 2.91492 0.88595 -0.35823 2.79734 1.74780 -1.37981 -2.51323 0.64234 -0.00023 3.13829 3.12781 -0.01685 0.03108 -3.11460 -3.13062 0.00689 -0.00856 3.13670 3.12710 -0.01082 -0.00603 3.14078 3.13490 -0.00147 3.14062 0.00486 0.00213 -3.13364 -3.13211 0.00862 0.01336 -3.12909 3.12105 -0.01968 -0.02403 3.11843 -3.13788 -0.00176 -0.00137 3.13475 0.00017 0.00004 -0.00015 -0.00006 0.00012 0.00001 0.00013 0.00005 -0.00003 0.00004 0.00007 0.00004 0.00001 0.00000 -0.00004 0.00010 0.00000 -0.00002 0.00002 0.00004 0.00004 0.00001 0.00002 0.00000 0.00002 0.00003 0.00012 0.00010 0.00006 0.00011 0.00006 0.00011 0.00005 0.00006 -0.00001 0.00002 0.00003 0.00001 0.00000 -0.00005 0.00003 0.00000 -0.00001 -0.00004 0.00002 0.00001 0.00002 0.00001 -0.00003 0.00003 0.00001 -0.00002 -0.00003 0.00000 0.00002 -0.00001 -0.00003 0.00003 0.00003 -0.00002 0.00000 -0.00003 -0.00001 0.00004 0.00004 -0.00005 0.00001 0.00004 -0.00003 -0.00001 -0.00001 -0.00001 0.00002 0.00008 -0.00006 -0.00003 0.00003 0.00002 -0.00005 0.00000 0.00002 -0.00003 0.00008 -0.00001 -0.00008 0.00005 0.00008 -0.00013 0.00002 0.00003 -0.00006 0.00000 0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00002 0.00002 -0.00005 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 -0.00003 0.00004 0.00003 0.00002 -0.00002 0.00002 -0.00002 -0.00001 -0.00004 -0.00001 0.00002 -0.00002 0.00001 0.00001 0.00004 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00003 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00007 -0.00006 -0.00003 -0.00002 0.00007 0.00004 0.00004 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00011 0.00013 -0.00012 0.00013 0.00011 -0.00014 0.00014 -0.00011 -0.00002 -0.00001 0.00000 0.00001 0.00028 0.00010 -0.00007 0.00039 -0.00057 0.00011 0.00028 0.00019 -0.00003 -0.00006 0.00008 0.00018 0.00010 -0.00001 -0.00011 0.00027 -0.00008 -0.00003 -0.00005 0.00001 0.00009 0.00000 0.00007 -0.00012 0.00004 -0.00003 0.00026 0.00010 0.00008 0.00022 0.00008 0.00015 0.00012 -0.00016 0.00000 -0.00036 -0.00031 0.00027 0.00074 -0.00036 -0.00020 -0.00013 0.00005 -0.00020 0.00023 0.00028 0.00028 -0.00011 -0.00015 -0.00006 -0.00009 -0.00009 -0.00013 0.00003 0.00035 -0.00011 -0.00009 0.00004 0.00030 -0.00031 0.00018 -0.00012 -0.00003 0.00016 0.00017 -0.00013 -0.00004 0.00012 -0.00002 -0.00010 0.00002 -0.00019 0.00016 0.00031 -0.00034 0.00003 0.00006 0.00003 -0.00009 0.00004 -0.00001 -0.00003 0.00022 0.00011 -0.00033 0.00016 0.00022 -0.00038 0.00014 0.00008 -0.00023 -0.00030 -0.00019 -0.00011 0.00036 0.00007 -0.00001 0.00046 0.00018 -0.00083 -0.00036 -0.00065 0.00070 0.00020 0.00099 0.00049 0.00078 0.00028 -0.00356 -0.00361 -0.00363 -0.00368 -0.00275 -0.00279 0.00363 0.00379 0.00338 0.00353 0.00277 0.00292 -0.00031 -0.00004 -0.00036 -0.00073 -0.00047 -0.00079 -0.00039 -0.00013 -0.00045 -0.00099 -0.00095 -0.00048 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0.00225 0.00109 0.00245 0.00056 0.00068 0.00059 0.00025 0.00037 0.00028 0.00016 0.00028 0.00019 0.00001 -0.00107 0.00073 -0.00034 0.00051 0.00051 -0.00019 -0.00018 0.00006 -0.00023 -0.00022 0.00002 -0.00027 -0.00026 0.00006 -0.00023 -0.00022 -0.00032 0.00075 -0.00028 0.00079 -0.00023 0.00084 0.00056 0.00051 -0.00048 -0.00053 -0.00141 -0.00149 0.00025 0.00018 0.00142 0.00101 0.00001 -0.00041 0.00051 0.00003 0.00050 0.00002 0.00017 -0.00024 0.00021 -0.00019 -0.00242 0.00385 -0.00235 0.00392 0.00241 -0.00385 0.00281 -0.00346 -0.00067 -0.00029 -0.00020 0.00018 2.65610 1.86969 2.40979 2.98126 2.93903 2.86893 2.87582 2.91186 2.09533 2.08734 2.68720 2.68543 2.91213 2.09020 2.09136 2.88265 2.09826 2.09116 2.68030 2.57844 2.07685 2.57894 2.07464 2.65378 2.07127 2.66679 2.07750 2.80547 2.07149 2.80450 2.07160 2.67220 2.06631 1.93711 1.92849 1.86974 1.90312 1.92068 1.89141 1.95064 1.96225 1.89334 1.89207 1.89863 1.94312 1.87168 2.14207 2.06604 2.07446 1.91839 1.91175 1.92670 1.91881 1.92358 1.86392 1.96277 1.89839 1.92964 1.90159 1.91429 1.85365 2.13193 2.08002 2.07113 2.16926 2.01430 2.09949 2.16438 2.02453 2.09425 2.12941 2.07641 2.07736 2.11204 2.07685 2.09429 2.12488 2.12630 2.03200 2.12832 2.12481 2.03005 2.07334 2.12629 2.08354 2.14702 2.03911 2.09705 2.12761 2.12804 2.02752 0.00262 3.13896 0.76735 -1.33310 2.92307 2.85957 0.75912 -1.26789 -1.30972 2.87302 0.84601 -0.24354 2.93651 -2.30484 0.87521 1.84061 -1.26252 2.02806 -1.09591 -2.15791 1.00131 -0.05553 3.10369 -2.01974 1.12892 2.16341 -0.97111 0.04403 -3.09049 -1.10843 3.06478 1.01712 0.98897 -1.12101 3.11452 3.04779 0.93781 -1.10985 0.04614 -3.11057 -3.13409 -0.00761 3.11505 -0.02588 0.01039 -3.13053 0.86683 -1.24109 3.01314 2.97256 0.86464 -1.16432 -1.26058 2.91469 0.88573 -0.35856 2.79808 1.74752 -1.37902 -2.51345 0.64319 0.00032 3.13881 3.12733 -0.01738 0.02966 -3.11609 -3.13037 0.00707 -0.00714 3.13771 3.12711 -0.01123 -0.00552 3.14081 3.13540 -0.00146 3.14079 0.00462 0.00234 -3.13383 -3.13452 0.01247 0.01101 -3.12518 3.12346 -0.02354 -0.02122 3.11497 -3.13855 -0.00205 -0.00157 3.13492 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000167 0.000048 0.005548 0.001130 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.372460e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 31 17 4 5 9 10 6 18 19 8 11 7 20 21 8 22 23 12 13 24 14 25 15 26 16 27 17 28 17 29 16 30 1.4055 0.9894 1.2753 1.5777 1.5553 1.5181 1.5216 1.5408 1.1088 1.1045 1.422 1.421 1.541 1.1061 1.1067 1.5253 1.1104 1.1066 1.4183 1.3645 1.099 1.3647 1.0978 1.4043 1.096 1.4112 1.0992 1.4844 1.0961 1.4839 1.0962 1.414 1.0934 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 16 4 4 4 5 5 9 3 3 3 6 6 18 3 3 8 4 4 4 7 7 20 6 6 6 8 8 22 5 5 7 3 3 13 3 3 14 5 5 15 8 8 16 9 9 17 10 10 17 11 11 16 1 1 12 2 2 13 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 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 16 16 16 17 17 17 31 5 9 10 9 10 10 6 18 19 18 19 19 8 11 11 7 20 21 20 21 21 8 22 23 22 23 23 7 12 12 13 24 24 14 25 25 15 26 26 16 27 27 17 28 28 17 29 29 16 30 30 12 15 15 13 14 14 110.9787 110.4837 107.1301 109.0351 110.0514 108.3612 111.7811 112.4188 108.4884 108.4022 108.8039 111.3205 107.239 122.7245 118.3763 118.8621 109.9038 109.538 110.3966 109.9504 110.2151 106.787 112.4611 108.7763 110.5557 108.9349 109.6947 106.2061 122.1567 119.1774 118.661 124.28 115.4242 120.2866 124.0005 116.0062 119.9925 122.0083 118.9735 119.0183 120.9969 119.0069 119.996 121.7412 121.8199 116.4385 121.9423 121.7359 116.3216 118.7793 121.8249 119.3951 123.0053 116.8206 120.1733 121.8967 121.921 116.1823 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 31 31 5 5 5 9 9 9 10 10 10 4 4 9 9 10 10 4 4 5 5 10 10 4 4 5 5 9 9 3 3 3 18 18 18 19 19 19 3 3 11 11 3 3 8 8 4 4 4 20 20 20 21 21 21 6 6 22 22 23 23 5 5 7 7 3 3 24 24 3 3 25 25 5 5 26 26 8 8 27 27 9 9 28 28 10 10 29 29 11 11 30 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 16 16 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 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 16 16 16 12 15 6 18 19 6 18 19 6 18 19 8 11 8 11 8 11 13 24 13 24 13 24 14 25 14 25 14 25 7 20 21 7 20 21 7 20 21 7 12 7 12 15 26 15 26 8 22 23 8 22 23 8 22 23 5 12 5 12 5 12 16 27 16 27 17 28 17 28 17 29 17 29 16 30 16 30 1 15 1 15 2 14 2 14 2 13 2 13 1 12 1 0.1582 179.8348 44.0162 -76.3554 167.5043 163.8927 43.5211 -72.6192 -74.9703 164.6581 48.5178 -13.9864 168.2582 -132.0893 50.1553 105.4083 -72.347 116.2666 -62.6322 -123.5805 57.5207 -3.1191 177.9821 -115.7949 64.5325 123.9035 -55.7692 2.4602 -177.2124 -63.5401 175.56 58.2433 56.6492 -64.2507 178.4325 174.6163 53.7164 -63.6004 2.6434 -178.1615 -179.6117 -0.4166 178.45 -1.512 0.6062 -179.3558 49.6624 -71.0957 172.6528 170.3138 49.5556 -66.6958 -72.2291 167.0128 50.7613 -20.5253 160.2757 100.1417 -79.0574 -143.9973 36.8036 -0.0133 179.811 179.2101 -0.9656 1.7805 -178.4534 -179.3713 0.3948 -0.4905 179.7197 179.1698 -0.62 -0.3453 179.9536 179.6166 -0.0845 179.9445 0.2783 0.1219 -179.5443 -179.4565 0.4941 0.7655 -179.2839 178.8228 -1.1278 -1.3767 178.6727 -179.7871 -0.1008 -0.0786 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 0 212.15929999999992 AuxInfo=1/0/N:6,7,15,11,13,14,4,9,10,12,8,17,16,5,3,2,1/E:(5,6)(8,9)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:31OO1CCC3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s6;s5s7;s3;s3;s5;s8;s9;s10;s11;s1s12s15;s2s13s14;s4;s4;s6;s6;s7;s7;s9;s10;s11;s12;s13;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.883825 0.000000 5.672407 4.175941 0.000000 6.492668 5.060884 1.553428 0.000000 4.152696 5.297898 1.521915 2.561487 0.000000 6.178541 6.303812 2.550874 1.528863 2.888777 0.000000 4.923044 7.150872 3.016387 2.514122 2.546405 1.531706 0.000000 3.691932 6.614390 2.562996 2.895951 1.405115 2.528028 1.503576 0.000000 6.297385 3.568731 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190 191 192 193 194 195 196 197 198 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|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 1.13226 0.85948 0.94629 0.88958 0.98436 1.17708 1.31259 0.19980 0.39831 0.52605 1.13245 0.85921 0.97432 0.83655 1.06821 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AuxInfo=1/0/N:6,7,15,11,13,14,4,9,10,12,8,17,16,5,3,2,1/E:(5,6)(8,9)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:31OO1CCC3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s6;s5s7;s3;s3;s5;s8;s9;s10;s11;s1s12s15;s2s13s14;s4;s4;s6;s6;s7;s7;s9;s10;s11;s12;s13;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.966378 0.000000 5.795280 4.275852 0.000000 6.584065 5.272869 1.577666 0.000000 4.242944 5.376763 1.555252 2.573931 0.000000 6.268915 6.491487 2.591773 1.540813 2.916902 0.000000 5.007518 7.315854 3.075202 2.523004 2.580198 1.541019 0.000000 3.766310 6.722676 2.613785 2.907895 1.421963 2.549014 1.525331 0.000000 6.452559 3.647421 1.518113 2.490903 2.518433 3.863801 4.278764 3.720594 0.000000 6.395349 3.649049 1.521608 2.523928 2.494999 3.181057 3.939990 3.506141 2.516793 0.000000 3.687440 5.324783 2.557107 3.887041 1.421020 4.324680 3.867204 2.447859 2.980060 3.146004 0.000000 2.475373 7.772209 3.900215 4.321718 2.449519 3.836963 2.532512 1.418342 4.859293 4.674578 2.799379 0.000000 7.417664 2.414682 2.549468 3.552247 3.630338 4.957428 5.543441 4.946510 1.364456 2.866323 3.774568 6.036562 0.000000 7.359108 2.414490 2.549557 3.578975 3.608438 4.448122 5.285836 4.783230 2.862161 1.364733 3.897541 5.883061 2.519815 0.000000 2.401644 6.600181 3.871013 5.037815 2.471232 5.196612 4.376865 2.852317 4.323528 4.418112 1.404345 2.448787 5.122416 5.192631 0.000000 1.405453 7.724937 4.392086 5.205041 2.838498 4.990694 3.842887 2.462659 5.104621 5.048185 2.425585 1.411185 6.113159 6.057854 1.413966 0.000000 7.901335 1.275327 3.000723 4.059355 4.139697 5.272522 6.046756 5.466786 2.489266 2.491460 4.234007 6.558709 1.484448 1.483917 5.574516 6.608411 0.000000 6.691255 5.788465 2.197277 1.108831 2.936668 2.169105 2.720146 3.148226 2.577891 3.460587 4.178426 4.465141 3.757959 4.414471 5.246792 5.356168 4.602615 0.000000 7.624703 4.920594 2.193001 1.104537 3.508049 2.198105 3.494730 3.967398 2.815714 2.653184 4.721051 5.385718 3.527348 3.405586 5.964466 6.234499 3.831679 1.781975 0.000000 7.157544 7.224621 3.543607 2.176567 3.978046 1.106083 2.182047 3.494756 4.654833 4.107180 5.395948 4.687177 5.713294 5.280945 6.239829 5.935308 6.052703 2.526283 2.494526 0.000000 6.405694 6.351019 2.828855 2.188057 3.163322 1.106734 2.185922 2.907416 4.263652 2.859601 4.451846 4.093791 5.181824 4.105917 5.311207 5.155505 5.187481 3.093720 2.570173 1.776339 0.000000 5.328734 7.839682 3.598608 2.843937 3.159127 2.170050 1.110351 2.158396 4.513991 4.718273 4.387775 2.956284 5.848391 6.008187 4.841655 4.248813 6.571797 2.591134 3.809213 2.438727 3.084433 0.000000 5.036075 8.185194 4.027414 3.488974 3.407862 2.190172 1.106609 2.165391 5.323776 4.654950 4.565324 2.684553 6.550906 6.018977 4.847331 4.066616 6.930575 3.769128 4.354329 2.573779 2.477128 1.772942 0.000000 6.380559 4.550374 2.223719 2.812031 2.815769 4.145832 4.318435 3.798028 1.098974 3.508621 3.257865 4.832443 2.140551 3.960591 4.425462 5.093291 3.489729 2.443427 3.289498 4.837369 4.773828 4.288228 5.410235 0.000000 6.274974 4.546890 2.232801 2.875795 2.779975 2.973731 3.720960 3.426295 3.510734 1.097826 3.515487 4.503218 3.963679 2.136731 4.580342 4.990823 3.488054 3.924702 3.056808 3.887181 2.307966 4.668577 4.201765 4.414915 0.000000 4.559907 4.478726 2.722244 4.240673 2.174745 4.951950 4.750545 3.437896 2.719517 3.076369 1.096040 3.895402 3.136491 3.439611 2.160278 3.417240 3.516051 4.558069 4.891338 6.014729 5.026088 5.258488 5.517247 3.150251 3.673249 0.000000 2.735716 8.789916 4.785162 4.935680 3.441898 4.175159 2.709406 2.175335 5.804516 5.550428 3.898604 1.099240 7.031761 6.818623 3.444476 2.179636 7.559165 5.020740 5.993439 4.841180 4.451488 2.984360 2.475054 5.715211 5.257319 4.994615 0.000000 8.077375 2.648319 3.549998 4.428110 4.520522 5.896619 6.429371 5.818222 2.154138 3.961173 4.522722 6.842711 1.096112 3.500383 5.781720 6.831326 2.203169 4.432815 4.361952 6.587690 6.209227 6.608871 7.474395 2.496694 5.058732 3.797671 7.840821 0.000000 7.978485 2.646301 3.550897 4.469498 4.488042 5.145409 6.041829 5.574751 3.956911 2.153571 4.695850 6.603613 3.499612 1.096171 5.883987 6.740616 2.201390 5.387646 4.196364 5.932075 4.604592 6.855904 6.652344 5.055595 2.490202 4.223682 7.504410 4.384642 0.000000 2.602310 6.889674 4.744882 6.022245 3.468331 6.262456 5.469876 3.945598 4.999695 5.167434 2.187942 3.434430 5.603896 5.742986 1.093387 2.170818 6.001988 6.219843 6.899935 7.316550 6.334762 5.912201 5.914587 5.099308 5.376340 2.512765 4.340096 6.146595 6.359036 0.000000 0.989374 9.701553 6.259893 6.848126 4.714710 6.340527 4.962986 3.951419 7.026968 6.900607 4.408861 2.541665 8.084228 7.966728 3.244344 1.987418 8.587183 6.923478 7.911865 7.129278 6.501370 5.217466 4.811682 6.912830 6.683914 5.365641 2.377736 8.777788 8.584457 3.574654 0.000000 0.8363573 0.3172843 0.2548442 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= 196 196 196 196 196 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 8515 NPrTT= 43764 LenC2= 7856 LenP2D= 26672. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 4.15D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 196 196 196 196 196 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -729.155200883904 -729.258815981343 -0.103615097439 -729.357962956581 -0.099146975238 -726.502516546630 2.855446409950 -729.155064133042 -2.652547586411 -729.436638160750 -0.281574027708 -729.447842100553 -0.011203939803 -729.448372479187 -0.000530378634 -729.448489027838 -0.000116548651 -729.448493332180 -0.000004304342 -729.448657935576 -0.000164603396 -729.448658015803 -0.000000080227 -729.448658084145 -0.000000068342 -729.448658383246 -0.000000299102 -729.448658418536 -0.000000035290 -729.448658419545 -0.000000001009 -729.448658419677 -0.000000000131 -729.448658419680 -0.000000000004 -729.448658419659 0.000000000021 -729.448658420 19 7.266019028513e+02 -4.000561524065e+03 1.393776929477e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 402653184 MDV= 208440034 LenX= 208440034 LenY= 208400389 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.05305440e+00 -1.57085229e+00 1.53819467e-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 8 8 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 -0.025412812 0.011285982 -0.001601944 0.077881027 0.034909664 -0.008137438 0.012244782 0.004109125 0.001818788 0.003308449 -0.009162750 0.003686982 -0.000333376 -0.001817022 0.001306229 -0.000332186 -0.008257881 -0.003338370 -0.003953115 -0.011936160 0.001077944 -0.004770075 -0.004566945 -0.001016775 -0.021235178 -0.012322415 -0.003665607 -0.020852821 -0.011474601 0.006175640 0.007387750 0.004194715 0.000230911 0.007771389 0.005424163 0.000172333 0.022764170 0.012181825 -0.001496344 0.021774077 0.011970139 -0.004167666 -0.000311341 0.000763130 -0.000282045 0.001920462 0.002492784 0.000576852 -0.070827158 -0.031208308 0.007975220 -0.002222399 0.000732885 0.000370773 -0.000570597 0.002415936 -0.000229219 0.000060191 0.000542885 0.000670072 -0.000095152 0.001051025 0.000267833 0.001943371 -0.001117618 -0.000727429 0.000208026 0.001769272 0.000928126 -0.000965235 -0.000440469 0.004578111 -0.000420702 -0.000716543 -0.004451917 0.001700532 0.000537640 0.000353763 -0.007370793 -0.005506688 -0.000733944 0.001342857 0.000887547 0.004189178 0.001002201 -0.000405516 -0.004347488 -0.001677167 0.003452641 -0.000187918 0.000040823 0.000211560 0.000005348 0.077881027 0.013777905 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -729.459575696501 -729.459626512082 -0.000050815581 -729.459624743205 0.000001768877 -729.459768013518 -0.000143270313 -729.459767659679 0.000000353839 -729.459768218146 -0.000000558467 -729.459768467497 -0.000000249351 -729.459768541688 -0.000000074192 -729.459768544009 -0.000000002321 -729.459768544166 -0.000000000157 -729.459768544235 -0.000000000069 -729.459768544216 0.000000000019 -729.459768544 12 7.257817862980e+02 -3.970864157007e+03 1.379378966313e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 402653184 MDV= 208440034 LenX= 208440034 LenY= 208400389 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= 19701 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.800234 -18.740861 -9.978854 -9.975742 -9.945363 -9.929029 -9.928518 -9.928410 -9.922139 -9.916432 -9.914494 -9.913843 -9.913169 -9.912749 -9.912612 -9.910989 -9.908892 -0.977822 -0.930550 -0.808927 -0.774816 -0.741439 -0.703435 -0.695613 -0.682441 -0.663729 -0.607046 -0.575429 -0.567114 -0.554932 -0.542527 -0.511981 -0.489054 -0.471898 -0.441376 -0.437029 -0.425430 -0.413460 -0.403190 -0.399412 -0.388651 -0.388054 -0.378299 -0.363380 -0.357721 -0.350745 -0.346930 -0.336444 -0.333860 -0.328118 -0.318804 -0.303430 -0.291534 -0.290792 -0.287334 -0.249606 -0.237036 -0.229053 -0.201753 -0.191152 -0.100204 -0.054166 -0.045329 -0.022413 0.024106 0.054035 0.072860 0.084597 0.085756 0.091168 0.101102 0.103922 0.122809 0.127646 0.133768 0.137763 0.141922 0.146618 0.153869 0.160535 0.165088 0.170910 0.175225 0.180454 0.184665 0.190634 0.203851 0.217988 0.223708 0.231179 0.239941 0.242739 0.257612 0.268198 0.272812 0.282716 0.285538 0.306105 0.316320 0.319508 0.321031 0.325412 0.333260 0.340886 0.355271 0.357197 0.358411 0.363099 0.367748 0.372337 0.382817 0.388434 0.398689 0.399952 0.410721 0.415996 0.421850 0.433799 0.444382 0.445901 0.454008 0.466170 0.477605 0.485708 0.486224 0.495516 0.503462 0.515340 0.533776 0.543000 0.553707 0.565960 0.586803 0.591562 0.603781 0.621068 0.629370 0.652204 0.676333 0.688580 0.704112 0.706157 0.725063 0.754537 0.769584 0.785093 0.797351 0.801951 0.840275 0.854832 0.872114 0.878199 0.903119 0.913194 0.941407 0.945758 0.952646 0.966135 0.984344 1.008198 1.024718 1.035963 1.055148 1.076341 1.087659 1.103841 1.125322 1.170642 1.175068 1.215611 1.225798 1.238281 1.265989 1.312865 1.330483 1.415371 1.442759 1.459541 1.497414 1.700651 1.723188 22.280130 22.384762 22.517985 22.521528 22.545745 22.560427 22.587547 22.622630 22.666085 22.680306 22.687255 22.714574 22.726676 22.747596 22.794936 41.513538 41.566930 29.116885 29.117496 15.956740 15.956927 15.957229 15.954514 15.954569 15.954769 15.954153 15.957346 15.953400 15.956748 15.954036 15.954017 15.954077 15.957509 15.954294 2.582872 2.612241 1.419879 1.533546 1.442200 1.599203 1.623261 1.644848 1.651227 1.596368 1.566182 1.439770 1.442221 1.511052 1.566642 1.452649 1.107134 1.261376 1.205298 1.313660 1.460024 1.266090 1.287562 1.248298 1.182656 1.137888 1.370107 1.349886 1.496212 1.596810 1.504030 1.794458 1.553337 1.710959 1.233530 1.456171 1.610638 1.473084 1.212757 1.636097 1.182875 1.638597 2.352489 1.839951 1.381858 1.472179 1.622347 1.451177 1.863706 1.152167 1.587955 1.437625 1.293459 1.233607 1.162903 1.282227 1.334060 1.186898 1.394650 1.290533 1.375963 1.274520 1.314179 1.866321 1.351653 1.240820 1.485539 1.319247 1.310167 1.464870 1.388191 1.413522 1.579338 1.263638 1.137464 1.397318 1.531923 1.617115 1.506231 1.511410 1.513530 1.471686 1.674753 1.615514 1.541020 1.493104 1.573751 1.949584 1.979048 2.300836 1.950636 2.076235 1.618843 2.189061 1.862946 1.831816 1.683333 2.028359 1.886183 2.197097 1.731045 2.061801 1.874225 1.700295 2.398710 1.936387 1.868095 2.127772 2.442162 2.405452 2.129723 1.813606 1.912302 1.928671 2.353397 1.756445 2.480841 2.779411 2.795126 2.033460 2.539306 2.499412 2.324943 2.447339 2.221293 2.378922 2.489347 2.478570 2.412409 2.205200 2.368926 2.687170 2.686080 2.727230 2.825091 2.831348 2.908918 3.020488 2.775563 3.022603 2.867769 2.956315 2.977294 3.034414 2.975111 2.799226 2.954357 2.756247 2.676504 2.690025 2.569310 2.675895 2.682318 2.686116 2.994430 2.894349 2.798676 2.815425 3.142962 2.818713 2.913581 3.068354 5.198398 5.067535 57.410435 57.409654 57.413986 57.400187 57.391345 57.406601 57.405935 57.405406 57.386468 57.401700 57.402564 57.395980 57.398162 57.389867 57.388209 105.845435 105.842724 7.257817862980D+02 PT1577.700S 2018-04-23T22:24:09.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O 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 -0.425804 -0.198649 0.097591 -0.482359 0.226203 -0.460444 -0.558290 0.337601 -0.232749 -0.169227 -0.335862 -0.602330 -0.366055 -0.381456 -0.404445 0.315393 0.138358 0.224841 0.243933 0.220133 0.224203 0.226675 0.224416 0.261779 0.255860 0.259690 0.238828 0.254416 0.253046 0.260239 0.354465 0.00000 -9.92903 -9.92852 -9.92841 -9.92214 -9.91643 -9.91449 -9.91384 -9.91317 -9.91275 -9.91261 -9.91099 -9.90889 -0.97782 -0.93055 -0.80893 -0.77482 -0.74144 -0.70343 -0.69561 -0.68244 -0.66373 -0.60705 -0.57543 -0.56711 -0.55493 -0.54253 -0.51198 -0.48905 -0.47190 -0.44138 -0.43703 -0.42543 -0.41346 -0.40319 -0.39941 -0.38865 -0.38805 -0.37830 -0.36338 -0.35772 -0.35074 -0.34693 -0.33644 -0.33386 -0.32812 -0.31880 -0.30343 -0.29153 -0.29079 -0.28733 -0.24961 -0.23704 -0.22905 -0.20175 -0.19115 -0.10020 -0.05417 -0.04533 -0.02241 0.02411 0.05404 0.07286 0.08460 0.08576 0.09117 0.10110 0.10392 0.12281 0.12765 0.13377 0.13776 0.14192 0.14662 0.15387 0.16054 0.16509 0.17091 0.17523 0.18045 0.18466 0.19063 0.20385 0.21799 0.22371 0.23118 0.23994 0.24274 0.25761 0.26820 0.27281 0.28272 0.28554 0.30611 0.31632 0.31951 0.32103 0.32541 0.33326 0.34089 0.35527 0.35720 0.35841 0.36310 0.36775 0.37234 0.38282 0.38843 0.39869 0.39995 0.41072 0.41600 0.42185 0.43380 0.44438 0.44590 0.45401 0.46617 0.47760 0.48571 0.48622 0.49552 0.50346 0.51534 0.53378 0.54300 0.55371 0.56596 0.58680 0.59156 0.60378 0.62107 0.62937 0.65220 0.67633 0.68858 0.70411 0.70616 0.72506 0.75454 0.76958 0.78509 0.79735 0.80195 0.84028 0.85483 0.87211 0.87820 0.90312 0.91319 0.94141 0.94576 0.95265 0.96613 0.98434 1.00820 1.02472 1.03596 1.05515 1.07634 1.08766 1.10384 1.12532 1.17064 1.17507 1.21561 1.22580 1.23828 1.26599 1.31286 1.33048 1.41537 1.44276 1.45954 1.49741 1.70065 1.72319 22.28013 22.38476 22.51799 22.52153 22.54574 22.56043 22.58755 22.62263 22.66608 22.68031 22.68725 22.71457 22.72668 22.74760 22.79494 41.51354 41.56693 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 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-0.00740 0.51329 0.26990 0.51374 0.24310 0.51376 0.26632 0.51521 0.26061 0.51092 0.26340 0.51373 0.25947 0.51436 0.23240 0.51551 0.23686 0.51442 0.23074 0.51389 0.25876 0.50995 0.23588 0.51005 0.23713 0.51095 0.23348 0.48487 0.16109 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 O O 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 -0.431257 -0.242297 0.090447 -0.466055 0.241466 -0.453578 -0.554052 0.330461 -0.229233 -0.179070 -0.347022 -0.571990 -0.351703 -0.360938 -0.382476 0.291595 0.159506 0.216803 0.243158 0.219921 0.224175 0.225678 0.226807 0.253238 0.247632 0.254843 0.227348 0.254169 0.252816 0.255572 0.354035 0.00000 -2.09094915e+00 -1.79836025e+00 1.99404291e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.3147 -4.5710 0.5068 7.0283 -113.6805 -99.4616 -96.0059 -1.3680 3.2605 1.6600 -10.6311 3.5877 7.0434 -1.3680 3.2605 1.6600 -213.7413 -1.8383 0.0583 -2.9569 -70.6966 3.7851 18.9846 2.0207 3.8599 5.1156 -3911.1605 -1397.1394 -379.0471 -142.5373 89.2574 0.6341 -2.1057 -6.6630 1.8007 -1031.1890 -685.6934 -315.6569 27.1025 6.3150 13.6668 0 -729.4597685 5.354E-9 1.184E-4 -7.9039845,2.6673609,5.2366236,-1.0170538,2.4240774,1.2341883 C01 [X(C15H14O2)] -2.0909492 -1.7983602 0.1994043 @ -0.000113211 0.000050304 0.000008443 -0.000247933 0.000135402 -0.000007596 -0.000124575 -0.000142739 0.000159982 0.000074097 0.000107110 -0.000047572 -0.000021026 0.000033141 -0.000012237 -0.000031652 -0.000032554 -0.000000446 -0.000010876 -0.000105287 0.000033940 -0.000095552 0.000004161 -0.000139474 0.000122503 -0.000068015 -0.000057380 0.000174580 0.000003564 -0.000027278 -0.000024619 0.000075489 0.000033891 0.000205362 0.000132091 0.000066880 -0.000231275 0.000154465 0.000015622 -0.000258656 0.000176543 -0.000077624 0.000193767 -0.000132631 0.000000097 -0.000118916 0.000025696 -0.000019805 0.000661564 -0.000466850 0.000065066 -0.000023803 -0.000007109 -0.000041487 0.000035474 -0.000012797 0.000002319 -0.000017620 0.000000514 0.000013049 -0.000008427 0.000011958 0.000032033 0.000018616 -0.000041947 -0.000014005 -0.000003448 0.000038092 0.000004339 -0.000047209 -0.000008839 0.000024040 -0.000019186 0.000003537 -0.000011885 0.000021770 -0.000000723 0.000015070 -0.000088153 -0.000080121 -0.000008704 0.000035113 0.000066500 0.000022901 0.000032283 0.000041058 -0.000046452 -0.000036811 0.000044289 0.000007959 -0.000052179 -0.000004302 0.000006316 212.15929999999992 AuxInfo=1/0/N:6,7,15,11,13,14,4,9,10,12,8,17,16,5,3,2,1/E:(5,6)(8,9)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:31OO1CCC3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s6;s5s7;s3;s3;s5;s8;s9;s10;s11;s1s12s15;s2s13s14;s4;s4;s6;s6;s7;s7;s9;s10;s11;s12;s13;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000293386 EM64L-G09RevD.01 23-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C15H14O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 212.15929999999992 0 1 AuxInfo=1/0/N:6,7,15,11,13,14,4,9,10,12,8,17,16,5,3,2,1/E:(5,6)(8,9)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:31OO1CCC3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s6;s5s7;s3;s3;s5;s8;s9;s10;s11;s1s12s15;s2s13s14;s4;s4;s6;s6;s7;s7;s9;s10;s11;s12;s13;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13410.inp" -scrdir="/scratch/" chk=000293386-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000293386 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 16 16 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 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 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 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 (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| 0.000666 0.000118 0.006340 0.001727 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.593139e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1136.2436348324 198 464 198 60 60 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 31 31 31 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 0 212.15929999999992 AuxInfo=1/0/N:6,7,15,11,13,14,4,9,10,12,8,17,16,5,3,2,1/E:(5,6)(8,9)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:31OO1CCC3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s6;s5s7;s3;s3;s5;s8;s9;s10;s11;s1s12s15;s2s13s14;s4;s4;s6;s6;s7;s7;s9;s10;s11;s12;s13;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.966379 0.000000 5.795281 4.275852 0.000000 6.584066 5.272869 1.577665 0.000000 4.242944 5.376763 1.555253 2.573931 0.000000 6.268915 6.491488 2.591773 1.540813 2.916902 0.000000 5.007517 7.315854 3.075202 2.523004 2.580197 1.541019 0.000000 3.766310 6.722677 2.613786 2.907895 1.421963 2.549015 1.525331 0.000000 6.452559 3.647421 1.518113 2.490902 2.518433 3.863801 4.278763 3.720594 0.000000 6.395349 3.649049 1.521608 2.523929 2.495000 3.181058 3.939990 3.506141 2.516793 0.000000 3.687440 5.324784 2.557108 3.887041 1.421020 4.324680 3.867203 2.447858 2.980060 3.146004 0.000000 2.475373 7.772209 3.900215 4.321718 2.449519 3.836964 2.532512 1.418341 4.859293 4.674578 2.799379 0.000000 7.417665 2.414682 2.549468 3.552247 3.630339 4.957428 5.543440 4.946511 1.364456 2.866323 3.774568 6.036562 0.000000 7.359108 2.414491 2.549557 3.578975 3.608438 4.448122 5.285835 4.783230 2.862161 1.364732 3.897541 5.883061 2.519815 0.000000 2.401645 6.600181 3.871013 5.037815 2.471232 5.196612 4.376864 2.852316 4.323527 4.418111 1.404345 2.448787 5.122416 5.192631 0.000000 1.405453 7.724937 4.392086 5.205041 2.838498 4.990694 3.842886 2.462659 5.104621 5.048185 2.425584 1.411185 6.113159 6.057854 1.413966 0.000000 7.901336 1.275327 3.000723 4.059355 4.139697 5.272522 6.046756 5.466786 2.489267 2.491460 4.234007 6.558709 1.484447 1.483917 5.574515 6.608411 0.000000 6.691256 5.788465 2.197278 1.108831 2.936668 2.169105 2.720146 3.148227 2.577892 3.460588 4.178426 4.465142 3.757960 4.414472 5.246793 5.356168 4.602615 0.000000 7.624703 4.920594 2.193000 1.104537 3.508049 2.198105 3.494731 3.967399 2.815714 2.653185 4.721051 5.385718 3.527347 3.405586 5.964466 6.234499 3.831678 1.781975 0.000000 7.157544 7.224621 3.543606 2.176567 3.978045 1.106082 2.182047 3.494756 4.654832 4.107181 5.395947 4.687177 5.713293 5.280945 6.239829 5.935308 6.052703 2.526282 2.494527 0.000000 6.405693 6.351020 2.828855 2.188058 3.163322 1.106734 2.185921 2.907416 4.263652 2.859601 4.451846 4.093791 5.181824 4.105917 5.311207 5.155504 5.187482 3.093721 2.570174 1.776339 0.000000 5.328734 7.839682 3.598608 2.843937 3.159126 2.170050 1.110351 2.158396 4.513991 4.718273 4.387774 2.956283 5.848391 6.008186 4.841654 4.248813 6.571797 2.591134 3.809213 2.438727 3.084433 0.000000 5.036075 8.185194 4.027413 3.488974 3.407861 2.190171 1.106609 2.165391 5.323776 4.654950 4.565324 2.684554 6.550906 6.018977 4.847331 4.066616 6.930575 3.769128 4.354329 2.573779 2.477127 1.772941 0.000000 6.380560 4.550373 2.223719 2.812030 2.815769 4.145832 4.318435 3.798028 1.098974 3.508621 3.257865 4.832443 2.140551 3.960590 4.425462 5.093291 3.489729 2.443428 3.289498 4.837369 4.773828 4.288228 5.410235 0.000000 6.274974 4.546890 2.232800 2.875794 2.779975 2.973731 3.720960 3.426295 3.510733 1.097826 3.515487 4.503218 3.963679 2.136730 4.580341 4.990822 3.488054 3.924702 3.056808 3.887181 2.307966 4.668576 4.201765 4.414915 0.000000 4.559907 4.478727 2.722244 4.240672 2.174745 4.951950 4.750544 3.437896 2.719517 3.076369 1.096040 3.895402 3.136492 3.439611 2.160278 3.417239 3.516051 4.558070 4.891338 6.014728 5.026088 5.258487 5.517247 3.150251 3.673248 0.000000 2.735717 8.789916 4.785162 4.935680 3.441897 4.175159 2.709406 2.175334 5.804515 5.550428 3.898604 1.099240 7.031761 6.818623 3.444476 2.179637 7.559165 5.020740 5.993438 4.841179 4.451487 2.984359 2.475053 5.715211 5.257319 4.994614 0.000000 8.077375 2.648319 3.549998 4.428110 4.520522 5.896620 6.429370 5.818223 2.154138 3.961173 4.522722 6.842711 1.096112 3.500383 5.781719 6.831326 2.203170 4.432815 4.361952 6.587690 6.209228 6.608871 7.474395 2.496694 5.058732 3.797671 7.840820 0.000000 7.978486 2.646301 3.550897 4.469498 4.488043 5.145410 6.041829 5.574752 3.956911 2.153572 4.695851 6.603614 3.499612 1.096171 5.883987 6.740616 2.201390 5.387647 4.196365 5.932075 4.604593 6.855904 6.652345 5.055595 2.490203 4.223683 7.504410 4.384642 0.000000 2.602311 6.889674 4.744882 6.022245 3.468332 6.262456 5.469876 3.945598 4.999695 5.167433 2.187942 3.434430 5.603896 5.742986 1.093387 2.170818 6.001988 6.219843 6.899935 7.316550 6.334762 5.912201 5.914587 5.099308 5.376340 2.512764 4.340096 6.146595 6.359036 0.000000 0.989374 9.701553 6.259893 6.848126 4.714709 6.340527 4.962986 3.951418 7.026968 6.900607 4.408860 2.541665 8.084228 7.966729 3.244344 1.987418 8.587184 6.923478 7.911865 7.129278 6.501369 5.217465 4.811682 6.912830 6.683914 5.365640 2.377736 8.777788 8.584458 3.574655 0.000000 C15H14O2 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 0 212.15929999999992 AuxInfo=1/0/N:6,7,15,11,13,14,4,9,10,12,8,17,16,5,3,2,1/E:(5,6)(8,9)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:31OO1CCC3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s6;s5s7;s3;s3;s5;s8;s9;s10;s11;s1s12s15;s2s13s14;s4;s4;s6;s6;s7;s7;s9;s10;s11;s12;s13;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8363573 0.3172843 0.2548442 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= 8515 NPrTT= 43764 LenC2= 7856 LenP2D= 26672. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 4.15D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 195 195 195 196 196 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -729.179473879400 -729.273193711855 -0.093719832455 -729.308818339871 -0.035624628016 -726.670683962642 2.638134377228 -729.184522643860 -2.513838681218 -729.451216713170 -0.266694069310 -729.457670122592 -0.006453409422 -729.459073624969 -0.001403502377 -729.459623975085 -0.000550350116 -729.459637106157 -0.000013131072 -729.459767211194 -0.000130105036 -729.459763798845 0.000003412349 -729.459767899107 -0.000004100262 -729.459767887023 0.000000012085 -729.459767982457 -0.000000095435 -729.459767989763 -0.000000007306 -729.459767989960 -0.000000000197 -729.459767989976 -0.000000000016 -729.459767989981 -0.000000000005 -729.459767990 19 7.257817894677e+02 -3.970864159060e+03 1.379378966770e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153679. IVT= 138928 IEndB= 138928 NGot= 402653184 MDV= 208439706 LenX= 208439706 LenY= 208400061 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= 19701 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198023939. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 8.63D-15 1.04D-09 XBig12= 5.60D+02 1.49D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.63D-15 1.04D-09 XBig12= 1.98D+02 2.58D+00. 93 vectors produced by pass 2 Test12= 8.63D-15 1.04D-09 XBig12= 9.91D-01 8.54D-02. 93 vectors produced by pass 3 Test12= 8.63D-15 1.04D-09 XBig12= 8.29D-04 4.53D-03. 67 vectors produced by pass 4 Test12= 8.63D-15 1.04D-09 XBig12= 1.41D-07 2.36D-05. 10 vectors produced by pass 5 Test12= 8.63D-15 1.04D-09 XBig12= 1.29D-11 4.70D-07. 2 vectors produced by pass 6 Test12= 8.63D-15 1.04D-09 XBig12= 2.56D-15 4.63D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 451 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 230.760 20.199 160.562 1.262 -0.257 106.685 461.916 83.093 321.689 10.648 6.442 184.070 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2061.100S 2018-04-23T22:32:52.000+02:00 -18.80023 -18.74086 -9.97885 -9.97574 -9.94536 -9.92903 -9.92852 -9.92841 -9.92214 -9.91643 -9.91449 -9.91384 -9.91317 -9.91275 -9.91261 -9.91099 -9.90889 -0.97782 -0.93055 -0.80893 -0.77482 -0.74144 -0.70343 -0.69561 -0.68244 -0.66373 -0.60705 -0.57543 -0.56711 -0.55493 -0.54253 -0.51198 -0.48905 -0.47190 -0.44138 -0.43703 -0.42543 -0.41346 -0.40319 -0.39941 -0.38865 -0.38805 -0.37830 -0.36338 -0.35772 -0.35074 -0.34693 -0.33644 -0.33386 -0.32812 -0.31880 -0.30343 -0.29153 -0.29079 -0.28733 -0.24961 -0.23704 -0.22905 -0.20175 -0.19115 -0.10020 -0.05417 -0.04533 -0.02241 0.02411 0.05404 0.07286 0.08460 0.08576 0.09117 0.10110 0.10392 0.12281 0.12765 0.13377 0.13776 0.14192 0.14662 0.15387 0.16054 0.16509 0.17091 0.17523 0.18045 0.18466 0.19063 0.20385 0.21799 0.22371 0.23118 0.23994 0.24274 0.25761 0.26820 0.27281 0.28272 0.28554 0.30611 0.31632 0.31951 0.32103 0.32541 0.33326 0.34089 0.35527 0.35720 0.35841 0.36310 0.36775 0.37234 0.38282 0.38843 0.39869 0.39995 0.41072 0.41600 0.42185 0.43380 0.44438 0.44590 0.45401 0.46617 0.47760 0.48571 0.48623 0.49552 0.50346 0.51534 0.53378 0.54300 0.55371 0.56596 0.58680 0.59156 0.60378 0.62107 0.62937 0.65220 0.67633 0.68858 0.70411 0.70616 0.72506 0.75454 0.76958 0.78509 0.79735 0.80195 0.84027 0.85483 0.87211 0.87820 0.90312 0.91319 0.94141 0.94576 0.95265 0.96613 0.98435 1.00820 1.02472 1.03596 1.05515 1.07634 1.08766 1.10384 1.12532 1.17064 1.17507 1.21561 1.22580 1.23828 1.26599 1.31286 1.33048 1.41537 1.44276 1.45954 1.49741 1.70065 1.72319 22.28013 22.38476 22.51799 22.52153 22.54575 22.56043 22.58755 22.62263 22.66608 22.68031 22.68726 22.71457 22.72668 22.74760 22.79494 41.51354 41.56693 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 O O 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 -0.431257 -0.242298 0.090448 -0.466053 0.241460 -0.453578 -0.554061 0.330466 -0.229247 -0.179051 -0.347031 -0.571982 -0.351698 -0.360942 -0.382476 0.291597 0.159503 0.216804 0.243159 0.219922 0.224175 0.225680 0.226808 0.253239 0.247629 0.254843 0.227346 0.254168 0.252818 0.255571 0.354035 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 O C C C C C C C C C C C C C C C -0.077222 -0.242298 0.090448 -0.006090 0.241460 -0.009481 -0.101572 0.330466 0.023993 0.068579 -0.092188 -0.344636 -0.097530 -0.108124 -0.126905 0.291597 0.159503 0.00000 2.10017684e+00 1.78709115e+00 2.03915654e-01 2.30759531e+02 2.01989363e+01 1.60562193e+02 1.26221004e+00 -2.57015698e-01 1.06685471e+02 -9.5625 -6.8107 -0.0009 -0.0007 -0.0005 6.4996 39.1543 50.8926 75.1159 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.0497 50.7574 75.0875 164.4776 165.2855 187.5652 230.4948 255.7040 276.0462 309.3081 343.5537 361.4018 379.2016 415.5521 429.3115 447.8024 453.3704 471.9227 479.0793 539.5978 562.7978 583.0455 609.2715 642.9604 677.3194 715.1979 730.8974 762.2811 784.6277 826.8835 836.5935 840.7167 856.9351 876.5287 892.5916 922.5934 937.8743 960.8454 976.5023 994.3902 1003.5833 1010.7621 1026.0052 1082.4550 1090.2666 1113.3046 1133.7039 1146.5553 1165.9356 1179.9366 1185.3011 1205.3143 1237.0621 1255.9255 1264.0629 1287.9663 1292.3131 1334.3747 1337.0179 1350.9997 1368.4314 1377.9626 1386.5655 1424.2899 1452.1862 1464.5381 1476.2339 1497.9850 1557.7788 1598.1174 1600.8927 1615.9097 1650.9873 2958.3835 2979.9520 2993.3942 3025.5675 3050.2962 3058.4327 3097.9993 3102.9842 3110.4362 3132.9683 3149.8804 3153.9770 3175.3681 3580.5008 8.0076 3.7951 3.8032 4.9205 4.0345 3.4252 3.3583 4.6415 6.0330 2.0977 4.1350 1.1217 4.5998 2.9040 3.2446 3.5840 3.3886 3.5252 2.8407 5.8343 2.9529 5.9043 3.2628 4.5094 2.7049 4.6976 3.5148 6.3726 1.3793 1.4223 1.8266 1.8937 1.9961 1.7983 2.9008 3.0447 2.8378 1.3907 2.5415 1.3203 1.3106 2.5952 3.0102 1.7861 2.1649 1.7481 1.6068 1.2054 1.6554 1.1245 1.4262 1.6576 1.7912 1.9992 1.4968 1.8415 1.5327 1.3906 1.6297 1.5070 1.5783 2.3795 6.1853 3.3236 1.1204 1.0916 1.0922 2.7075 8.5230 8.1844 6.9796 6.5561 6.9899 1.0649 1.0641 1.0621 1.0936 1.1000 1.1014 1.0909 1.0871 1.0869 1.0895 1.0964 1.0981 1.0953 1.0660 0.0072 0.0058 0.0126 0.0784 0.0649 0.0710 0.1051 0.1788 0.2709 0.1182 0.2875 0.0863 0.3897 0.2955 0.3523 0.4234 0.4104 0.4626 0.3841 1.0009 0.5511 1.1826 0.7136 1.0984 0.7311 1.4157 1.1063 2.1817 0.5003 0.5730 0.7532 0.7886 0.8636 0.8140 1.3617 1.5269 1.4707 0.7565 1.4279 0.7692 0.7778 1.5622 1.8670 1.2330 1.5162 1.2766 1.2167 0.9336 1.3259 0.9224 1.1805 1.4189 1.6150 1.8580 1.4092 1.7998 1.5081 1.4589 1.7164 1.6206 1.7413 2.6620 7.0063 3.9724 1.3921 1.3794 1.4023 3.5796 12.1858 12.3156 10.5391 10.0863 11.2256 5.4914 5.5673 5.6074 5.8985 6.0300 6.0698 6.1685 6.1669 6.1955 6.3010 6.4092 6.4360 6.5071 8.0519 1.9914 0.0302 0.1799 3.2057 1.6551 0.1553 1.4501 0.2699 2.1108 1.1734 0.2740 137.1560 7.4103 3.0735 19.5543 11.0582 3.5360 4.3964 4.5457 8.8249 6.3893 2.4250 10.0934 3.1928 17.3505 4.7352 0.7255 2.7095 0.6110 6.3036 31.7718 30.2770 28.1086 34.6017 36.0806 1.3890 0.5332 0.0614 2.4567 1.4710 1.0333 14.1000 12.2991 13.9105 5.8968 4.3154 271.4467 14.1595 19.5740 7.4608 4.8648 1.3165 12.6284 34.0364 14.2147 3.3897 1.4572 1.5404 1.7909 0.2493 2.5801 19.0883 21.1716 38.7088 5.0071 16.0251 9.2301 62.8899 165.6851 5.1335 7.4215 77.7069 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