Gaussian 09 GINC-KIMIK2026 CBGUSER 000076098 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 194.1291999999999 0 1 AuxInfo=1/0/N:7,8,9,10,14,15,12,13,11,3,5,6,4,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,11.2,12.2,13.2/rA:26ONNN2N2N2CCCCC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s2;s2;s1s7;s1s8;s2s4;s3s11;s5s6s12;s3s5;s4s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14489.inp" -scrdir="/scratch/" chk=000076098.chk nprocshared=4 mem=7GB #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 000076098 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 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 12 14 15 9 10 7 8 11 12 14 24 11 15 13 14 13 15 9 16 17 10 18 19 20 21 22 23 12 13 25 26 1.4276 1.4271 1.4694 1.467 1.3987 1.3658 1.3698 1.0113 1.3638 1.3544 1.3715 1.316 1.3549 1.3505 1.5244 1.0964 1.0969 1.5246 1.0972 1.0937 1.0946 1.0968 1.0967 1.0946 1.393 1.3884 1.0806 1.0846 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 7 7 8 12 12 14 11 13 13 2 2 2 9 9 16 2 2 2 10 10 18 1 1 1 7 7 20 1 1 1 8 8 22 2 2 4 3 3 11 5 5 6 3 3 5 4 4 6 1 2 2 2 3 3 3 4 5 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 12 12 12 13 13 13 14 14 14 15 15 15 10 8 11 11 14 24 24 15 14 15 9 16 17 16 17 17 10 18 19 18 19 19 7 20 21 20 21 21 8 22 23 22 23 23 4 12 12 11 13 13 6 12 12 5 25 25 6 26 26 110.5903 115.192 118.1614 119.9152 107.4002 126.6838 125.9092 118.2664 104.6422 112.3915 109.7357 111.0617 108.8548 108.9338 109.8862 108.3493 109.7454 108.2873 112.6505 109.6035 109.0287 107.4671 110.4656 107.9284 109.3909 109.9513 111.3634 107.6372 110.5125 109.4573 107.8653 111.344 109.9143 107.641 121.67 122.1342 116.1958 133.7227 104.6669 121.6104 126.1661 111.1295 122.7044 112.1612 121.8644 125.9743 128.8315 115.5094 115.6591 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 9 9 9 8 8 8 11 11 11 7 7 7 11 11 11 7 7 8 8 14 14 24 24 12 12 24 24 15 15 11 11 14 14 13 13 15 15 13 13 2 2 2 16 16 16 17 17 17 2 2 2 18 18 18 19 19 19 2 2 4 4 3 3 11 11 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 9 9 9 10 10 10 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 11 11 15 15 13 13 14 14 13 13 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 7 20 21 8 22 23 9 16 17 9 16 17 10 18 19 10 18 19 4 12 4 12 11 13 11 13 5 25 5 25 2 12 6 26 6 12 3 25 5 12 4 26 1 20 21 1 20 21 1 20 21 1 22 23 1 22 23 1 22 23 3 13 3 13 5 6 5 6 -62.7326 177.0328 60.194 62.732 -60.2461 -177.09 -49.3624 -169.8638 70.9281 159.3601 38.8588 -80.3493 49.3376 -70.2696 171.0156 -159.9246 80.4682 -38.2465 29.9884 -150.0034 -119.8988 60.1094 -179.9931 0.0026 0.9196 -179.0846 0.0017 -179.8812 179.098 -0.785 179.9966 -0.0112 0.0055 -179.996 179.9754 0.0071 -0.0053 179.8718 -179.9898 -0.0249 0.0127 -179.9858 54.4413 173.455 -67.3285 176.2243 -64.7619 54.4545 -65.2206 53.7932 173.0096 -54.4567 67.4167 -173.3984 64.3422 -173.7844 -54.5995 -178.2786 -56.4052 62.7797 -0.0135 179.9913 179.9943 -0.0009 -0.0061 -179.9757 179.9903 0.0207 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 155 156 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 26 26 26 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= 6328 NPrTT= 32733 LenC2= 5896 LenP2D= 20293. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.48D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00098 0.00664 0.00945 0.01256 0.01471 0.01786 0.02072 0.02099 0.02241 0.02247 0.02336 0.02371 0.02388 0.03346 0.03507 0.04549 0.04995 0.05118 0.05221 0.05569 0.05874 0.06324 0.06425 0.08936 0.08984 0.09086 0.09150 0.10958 0.11550 0.11719 0.13578 0.15959 0.15967 0.16060 0.16528 0.16681 0.22588 0.23597 0.23659 0.23826 0.24549 0.24851 0.26337 0.28465 0.29624 0.31786 0.33946 0.34026 0.34030 0.34090 0.34226 0.34274 0.34295 0.34458 0.34871 0.35521 0.35959 0.36693 0.38636 0.40129 0.41355 0.45731 0.45920 0.46719 0.47725 0.50347 0.50872 0.51820 0.52658 0.54043 0.55143 0.62253 RFO step: Lambda=-8.55435069D-08. 1 2 0.00062767 0.00000031 0.00000401 0.00000401 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 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 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 2.79292 2.77194 2.80464 2.78839 2.63211 2.66108 2.64241 1.92218 2.59397 2.58714 2.66447 2.53010 2.58960 2.56323 2.90485 2.08051 2.09805 2.91856 2.10037 2.07908 2.08208 2.09944 2.10175 2.08379 2.70860 2.72302 2.05678 2.06773 1.91873 1.96133 2.09349 2.18569 1.86939 2.23265 2.18028 2.09432 1.82762 1.96977 1.91092 1.88717 1.91214 1.95289 1.91509 1.88505 1.91865 1.90980 1.94793 1.90000 1.91474 1.87162 1.94420 1.83732 1.91232 1.93554 1.91936 1.91346 1.93522 1.92167 1.84288 1.91387 1.93451 1.91472 2.03738 2.20828 2.03716 2.39495 1.82093 2.06704 2.18866 1.93022 2.16397 1.97652 2.12828 2.17839 2.23336 2.01475 2.03505 -1.02309 -3.12222 1.10462 1.01902 -1.10215 3.11540 -0.96825 -3.10003 1.13271 2.46711 0.33533 -1.71511 0.97363 -1.11212 3.10234 -2.48017 1.71727 -0.35146 0.01160 -3.09991 -2.79601 0.37565 3.12378 0.00902 0.02546 -3.08930 -0.00186 -3.14153 3.09811 -0.04157 -3.13636 -0.02182 -0.01339 3.13731 -3.10234 0.01224 -0.00638 3.13323 3.09830 -0.01280 0.03045 -3.12034 0.98442 3.02465 -1.13922 3.07636 -1.16659 0.95273 -1.11475 0.92548 3.04480 -0.99327 1.13248 -3.03415 1.09846 -3.05899 -0.94243 3.14159 -1.01586 1.10071 0.03552 -3.13564 -3.07601 0.03602 -0.01333 3.10171 -3.13420 -0.01915 0.00002 0.00002 0.00002 -0.00001 -0.00010 -0.00002 -0.00002 0.00000 -0.00001 -0.00002 -0.00003 -0.00002 0.00001 -0.00001 -0.00006 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00006 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00006 -0.00004 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00008 0.00012 0.00008 0.00021 0.00003 -0.00008 -0.00006 0.00000 -0.00007 0.00004 0.00000 -0.00005 -0.00005 -0.00008 -0.00012 -0.00003 0.00000 -0.00015 -0.00002 -0.00003 -0.00001 -0.00005 -0.00008 -0.00001 -0.00001 -0.00007 -0.00001 -0.00002 -0.00007 -0.00016 -0.00013 -0.00010 -0.00003 0.00002 0.00001 0.00001 -0.00006 0.00002 0.00008 0.00006 -0.00009 -0.00010 0.00006 -0.00001 -0.00005 -0.00013 -0.00001 -0.00001 0.00019 0.00001 0.00004 -0.00005 -0.00005 0.00005 -0.00002 0.00002 -0.00007 -0.00005 -0.00005 0.00008 0.00006 0.00004 0.00004 -0.00009 0.00004 0.00004 0.00002 -0.00007 -0.00007 0.00001 0.00006 0.00005 -0.00006 0.00001 -0.00006 -0.00002 0.00008 0.00006 0.00001 0.00003 0.00018 0.00017 0.00018 0.00001 0.00004 0.00007 0.00106 0.00109 0.00112 0.00021 0.00033 0.00041 -0.00091 -0.00078 -0.00071 -0.00066 -0.00039 0.00054 0.00081 -0.00036 0.00039 -0.00060 0.00015 -0.00030 -0.00024 -0.00007 -0.00001 0.00016 -0.00009 0.00003 0.00003 0.00012 0.00020 0.00006 0.00000 -0.00024 -0.00032 0.00017 0.00018 -0.00007 -0.00007 -0.00003 0.00000 -0.00001 0.00004 -0.00004 -0.00005 0.00000 -0.00037 -0.00043 -0.00029 -0.00056 -0.00062 -0.00049 -0.00044 -0.00051 -0.00037 0.00050 -0.00032 0.00077 -0.00005 -0.00037 -0.00030 0.00021 0.00028 -0.00001 0.00003 0.00003 -0.00003 -0.00014 -0.00002 -0.00001 -0.00001 -0.00004 -0.00001 -0.00002 0.00000 0.00003 0.00000 -0.00006 0.00002 0.00000 -0.00011 -0.00001 0.00003 0.00000 0.00001 0.00000 0.00000 0.00004 -0.00010 0.00001 0.00000 -0.00011 0.00011 0.00012 -0.00006 0.00006 0.00003 -0.00005 -0.00002 0.00009 0.00000 0.00004 -0.00005 -0.00004 -0.00003 0.00005 0.00002 0.00005 -0.00006 -0.00006 -0.00008 0.00012 0.00002 0.00004 0.00008 -0.00004 -0.00013 0.00016 -0.00012 -0.00013 -0.00002 0.00009 0.00007 0.00009 -0.00010 0.00021 -0.00019 -0.00002 -0.00009 0.00002 0.00006 0.00009 -0.00005 -0.00004 -0.00013 0.00001 0.00012 0.00002 -0.00003 0.00000 -0.00021 -0.00013 -0.00001 0.00035 0.00037 0.00044 0.00043 0.00047 0.00049 -0.00013 -0.00009 -0.00006 -0.00019 -0.00008 -0.00003 0.00045 0.00055 0.00060 0.00059 0.00051 -0.00008 -0.00016 -0.00066 0.00018 -0.00159 -0.00076 -0.00005 -0.00019 0.00085 0.00071 0.00009 0.00016 0.00006 0.00052 0.00018 0.00021 -0.00010 0.00005 -0.00019 -0.00023 -0.00003 -0.00049 -0.00020 -0.00016 -0.00030 -0.00026 -0.00022 -0.00035 -0.00022 -0.00017 -0.00031 -0.00019 -0.00025 -0.00027 -0.00028 -0.00034 -0.00036 -0.00023 -0.00030 -0.00032 0.00062 -0.00030 0.00054 -0.00038 -0.00024 -0.00021 0.00040 0.00044 0.00007 0.00015 0.00011 0.00018 -0.00011 -0.00011 -0.00007 -0.00001 -0.00011 0.00004 -0.00002 -0.00004 -0.00001 -0.00008 -0.00018 -0.00001 -0.00001 -0.00025 -0.00002 0.00000 -0.00001 -0.00004 -0.00008 -0.00001 0.00003 -0.00018 0.00000 -0.00002 -0.00018 -0.00004 0.00003 -0.00013 0.00003 0.00005 -0.00004 -0.00001 0.00004 0.00002 0.00012 0.00001 -0.00013 -0.00013 0.00011 0.00001 -0.00001 -0.00019 -0.00006 -0.00009 0.00031 0.00003 0.00008 0.00003 -0.00008 -0.00008 0.00014 -0.00010 -0.00020 -0.00008 0.00004 0.00014 0.00015 -0.00006 0.00026 -0.00029 0.00003 -0.00006 0.00004 -0.00001 0.00002 -0.00004 0.00002 -0.00008 -0.00005 0.00013 -0.00004 -0.00005 0.00008 -0.00016 -0.00012 0.00002 0.00054 0.00054 0.00063 0.00043 0.00051 0.00056 0.00092 0.00100 0.00105 0.00002 0.00025 0.00037 -0.00046 -0.00023 -0.00012 -0.00008 0.00011 0.00046 0.00065 -0.00102 0.00056 -0.00220 -0.00061 -0.00035 -0.00043 0.00078 0.00070 0.00024 0.00007 0.00009 0.00055 0.00030 0.00041 -0.00004 0.00005 -0.00043 -0.00055 0.00015 -0.00032 -0.00028 -0.00024 -0.00033 -0.00026 -0.00022 -0.00031 -0.00026 -0.00022 -0.00031 -0.00055 -0.00068 -0.00057 -0.00084 -0.00097 -0.00086 -0.00067 -0.00080 -0.00069 0.00112 -0.00062 0.00131 -0.00043 -0.00061 -0.00050 0.00061 0.00072 2.79300 2.77209 2.80475 2.78857 2.63200 2.66097 2.64234 1.92217 2.59387 2.58717 2.66445 2.53006 2.58958 2.56316 2.90467 2.08050 2.09805 2.91830 2.10034 2.07908 2.08207 2.09941 2.10166 2.08378 2.70863 2.72284 2.05678 2.06771 1.91855 1.96129 2.09351 2.18556 1.86943 2.23270 2.18024 2.09431 1.82766 1.96979 1.91104 1.88718 1.91202 1.95276 1.91520 1.88506 1.91864 1.90961 1.94787 1.89991 1.91505 1.87165 1.94428 1.83735 1.91224 1.93546 1.91950 1.91336 1.93502 1.92159 1.84292 1.91401 1.93466 1.91466 2.03764 2.20799 2.03719 2.39489 1.82097 2.06702 2.18868 1.93018 2.16399 1.97644 2.12823 2.17852 2.23332 2.01470 2.03513 -1.02325 -3.12234 1.10464 1.01956 -1.10161 3.11603 -0.96782 -3.09953 1.13328 2.46803 0.33633 -1.71406 0.97366 -1.11186 3.10272 -2.48063 1.71703 -0.35157 0.01153 -3.09980 -2.79556 0.37630 3.12276 0.00959 0.02326 -3.08991 -0.00221 3.14122 3.09889 -0.04087 -3.13612 -0.02176 -0.01330 3.13786 -3.10204 0.01265 -0.00642 3.13328 3.09787 -0.01335 0.03060 -3.12065 0.98414 3.02441 -1.13954 3.07610 -1.16681 0.95242 -1.11501 0.92526 3.04449 -0.99382 1.13180 -3.03471 1.09762 -3.05996 -0.94328 3.14092 -1.01666 1.10002 0.03664 -3.13626 -3.07469 0.03559 -0.01394 3.10121 -3.13359 -0.01843 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000101 0.000016 0.002693 0.000628 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.868243e-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 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 12 14 15 9 10 7 8 11 12 14 24 11 15 13 14 13 15 9 16 17 10 18 19 20 21 22 23 12 13 25 26 1.478 1.4668 1.4841 1.4756 1.3929 1.4082 1.3983 1.0172 1.3727 1.3691 1.41 1.3389 1.3704 1.3564 1.5372 1.101 1.1102 1.5444 1.1115 1.1002 1.1018 1.111 1.1122 1.1027 1.4333 1.441 1.0884 1.0942 -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 = -0.0001|-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 = 0.0|-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 9 7 7 8 12 12 14 11 13 13 2 2 2 9 9 16 2 2 2 10 10 18 1 1 1 7 7 20 1 1 1 8 8 22 2 2 4 3 3 11 5 5 6 3 3 5 4 4 6 1 2 2 2 3 3 3 4 5 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 12 12 12 13 13 13 14 14 14 15 15 15 10 8 11 11 14 24 24 15 14 15 9 16 17 16 17 17 10 18 19 18 19 19 7 20 21 20 21 21 8 22 23 22 23 23 4 12 12 11 13 13 6 12 12 5 25 25 6 26 26 109.9353 112.3757 119.9479 125.2311 107.1084 127.9213 124.9209 119.9957 104.7151 112.8596 109.4877 108.1269 109.5578 111.8921 109.7264 108.0054 109.9304 109.4235 111.6081 108.862 109.7065 107.2359 111.3943 105.2705 109.5678 110.8984 109.9715 109.6333 110.8798 110.1036 105.5892 109.6565 110.8392 109.7052 116.7333 126.5252 116.7208 137.2205 104.3316 118.4325 125.4011 110.5932 123.9865 113.2461 121.9413 124.8125 127.962 115.4366 116.5996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 10 10 10 9 9 9 8 8 8 11 11 11 7 7 7 11 11 11 7 7 8 8 14 14 24 24 12 12 24 24 15 15 11 11 14 14 13 13 15 15 13 13 2 2 2 16 16 16 17 17 17 2 2 2 18 18 18 19 19 19 2 2 4 4 3 3 11 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 9 9 9 10 10 10 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 11 11 15 15 13 13 14 14 13 13 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 7 20 21 8 22 23 9 16 17 9 16 17 10 18 19 10 18 19 4 12 4 12 11 13 11 13 5 25 5 25 2 12 6 26 6 12 3 25 5 12 4 26 1 20 21 1 20 21 1 20 21 1 22 23 1 22 23 1 22 23 3 13 3 13 5 6 5 -58.6189 -178.8902 63.2903 58.3856 -63.1483 178.4994 -55.4766 -177.6187 64.8998 141.355 19.2129 -98.2686 55.7851 -63.7197 177.7512 -142.1031 98.3922 -20.137 0.6648 -177.612 -160.1998 21.5234 178.9795 0.5169 1.4586 -177.0039 -0.1064 180.0035 177.5085 -2.3815 -179.7002 -1.2505 -0.7671 179.7547 -177.7512 0.7014 -0.3655 179.5208 177.5196 -0.7334 1.7448 -178.7821 56.4029 173.2995 -65.2722 176.2626 -66.8409 54.5875 -63.8706 53.0259 174.4543 -56.91 64.886 -173.8438 62.9369 -175.2671 -53.997 179.9997 -58.2043 63.0659 2.0349 -179.6591 -176.2421 2.0639 -0.7638 177.7151 -179.5764 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.1291999999999 AuxInfo=1/0/N:7,8,9,10,14,15,12,13,11,3,5,6,4,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,11.2,12.2,13.2/rA:26ONNN2N2N2CCCCC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s2;s2;s1s7;s1s8;s2s4;s3s11;s5s6s12;s3s5;s4s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.810584 0.000000 5.353858 3.087305 0.000000 5.002265 2.412320 3.677738 0.000000 7.334982 4.715388 2.228992 4.081748 0.000000 7.052452 4.249588 3.484422 2.439642 2.431087 0.000000 2.425626 1.469403 4.451337 2.882157 5.955503 5.114436 0.000000 2.426097 1.467016 3.339470 3.540789 5.214903 5.138450 2.479190 0.000000 1.427608 2.448611 5.172773 4.373360 6.987130 6.488729 1.524393 2.853909 0.000000 1.427077 2.447034 4.308128 4.809427 6.402571 6.506851 2.853065 1.524649 2.346826 0.000000 4.204668 1.398691 2.536932 1.363797 3.592570 2.850920 2.460783 2.480950 3.726010 3.738658 0.000000 5.135167 2.443245 1.365850 2.340432 2.276284 2.407501 3.707167 3.123692 4.766648 4.353118 1.392991 0.000000 6.478281 3.715901 2.180219 2.723033 1.371536 1.354912 4.845452 4.432137 6.035561 5.727202 2.428024 1.388356 0.000000 6.723074 4.383310 1.369847 4.464712 1.316013 3.445588 5.720457 4.651241 6.512479 5.649656 3.584995 2.204779 2.127329 0.000000 6.323519 3.631117 3.950413 1.354361 3.567351 1.350487 4.210493 4.666808 5.686816 6.014602 2.333170 2.620727 2.248034 4.329170 0.000000 3.360572 2.125804 4.673300 2.787989 5.929047 4.913304 1.096360 3.416473 2.147174 3.810573 2.640207 3.822814 4.786149 5.829332 3.980854 0.000000 2.727712 2.098596 5.136453 2.937621 6.480152 5.343663 1.096902 2.816653 2.159749 3.321501 2.887777 4.249803 5.273830 6.367726 4.269158 1.778307 0.000000 2.717384 2.089548 4.116712 3.636242 5.744763 5.369754 2.802827 1.097231 3.309220 2.156620 2.903655 3.703495 4.862754 5.336959 4.757774 3.811650 2.698923 0.000000 3.359887 2.141062 2.692624 3.884459 4.613310 4.974363 3.428776 1.093711 3.821754 2.146654 2.693084 2.824203 4.069582 3.911373 4.784659 4.241550 3.827396 1.766502 0.000000 2.048951 3.395683 6.215467 5.000104 7.941096 7.238314 2.158835 3.845979 1.094576 3.284009 4.579472 5.716094 6.921026 7.538150 6.313115 2.510577 2.454835 4.122830 4.861780 0.000000 2.068968 2.779227 4.968895 4.765260 6.849721 6.628402 2.178240 3.255394 1.096757 2.596480 3.956750 4.764637 6.039210 6.267286 5.986695 2.466578 3.078161 3.974926 4.024980 1.768739 0.000000 2.069313 2.778553 4.055336 5.171255 6.248856 6.646676 3.255940 2.178203 2.597739 1.096729 3.969310 4.348760 5.729535 5.359535 6.301221 4.007522 3.985788 3.076398 2.478713 3.574658 2.361546 0.000000 2.047679 3.393445 4.936381 5.653877 7.031478 7.266465 3.844525 2.158575 3.283610 1.094554 4.597193 5.109860 6.448910 6.210044 6.821086 4.852721 4.135616 2.455199 2.497098 4.084381 3.573459 1.768742 0.000000 4.817703 3.020364 1.011322 4.238760 3.193983 4.433349 4.354716 2.985532 4.787054 3.661158 2.939360 2.130424 3.166955 2.127036 4.744485 4.708187 5.117199 3.902691 2.279827 5.866381 4.494664 3.261144 4.226550 0.000000 7.340739 5.232328 2.146384 5.529947 2.137806 4.465528 6.581661 5.333024 7.220798 6.169411 4.582478 3.232610 3.181958 1.080573 5.403538 6.725076 7.279385 6.066664 4.484608 8.272044 6.880476 5.760188 6.628060 2.535381 0.000000 7.025269 4.477555 5.032896 2.067828 4.471578 2.066088 4.815454 5.532929 6.330284 6.863055 3.292454 3.705072 3.229998 5.348117 1.084611 4.492837 4.698959 5.492394 5.742397 6.821091 6.711986 7.220061 7.665198 5.826674 6.411265 0.000000 1.3121272 0.4058287 0.3291891 -13.99832 -9.99493 -9.98165 -9.96254 -9.96148 -9.95925 -9.95574 -9.95445 -9.95422 -9.93767 -0.98893 -0.97850 -0.92006 -0.88570 -0.84246 -0.80706 -0.73398 -0.73243 -0.67225 -0.62526 -0.61405 -0.60374 -0.58777 -0.54714 -0.52746 -0.50102 -0.48190 -0.46189 -0.45362 -0.44742 -0.44268 -0.43449 -0.42665 -0.40738 -0.39818 -0.37928 -0.37576 -0.36043 -0.35053 -0.33792 -0.31490 -0.27458 -0.25535 -0.25152 -0.24885 -0.22927 -0.22646 -0.20399 -0.19658 -0.07948 -0.04152 -0.00669 0.01787 0.04523 0.07133 0.08450 0.08877 0.09509 0.10731 0.11150 0.12374 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H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|17 H 1S|2S|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 1.13230 0.85946 0.94336 0.88258 1.17145 1.10994 1.16615 0.37680 0.25903 0.31813 1.15910 0.83114 0.80919 0.71651 0.93353 1.05904 1.10695 0.06999 0.19368 0.29175 1.15911 0.83106 0.83438 0.70653 1.01098 0.99869 1.14074 0.12651 0.12013 0.44425 1.15969 0.83036 0.88371 0.73203 1.04240 1.04278 0.86512 0.03656 0.12124 0.29945 1.15975 0.83029 0.89257 0.72648 1.15391 0.91073 0.87440 0.26068 -0.09531 0.27292 1.15980 0.83025 0.89756 0.73099 1.13621 0.94217 0.84504 0.21029 -0.07719 0.26693 1.17426 0.81420 0.73678 0.59712 0.85004 0.86976 0.94307 0.06464 0.10090 0.20158 1.17426 0.81418 0.73493 0.61375 0.90719 0.88645 0.86937 0.10328 0.14466 0.13997 1.17432 0.81413 0.74480 0.59958 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-622.6299 -534.7368 -199.7283 20.7844 9.8450 2.1304 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 0 194.1291999999999 AuxInfo=1/0/N:7,8,9,10,14,15,12,13,11,3,5,6,4,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,11.2,12.2,13.2/rA:26ONNN2N2N2CCCCC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s2;s2;s1s7;s1s8;s2s4;s3s11;s5s6s12;s3s5;s4s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.886644 0.000000 5.587866 3.300115 0.000000 5.022040 2.354652 3.777555 0.000000 7.541862 4.867739 2.285964 4.136261 0.000000 7.137111 4.280500 3.575118 2.449237 2.470729 0.000000 2.490935 1.484149 4.769415 2.751933 6.161102 5.111229 0.000000 2.480278 1.475554 3.307586 3.731566 5.327094 5.330423 2.459123 0.000000 1.477951 2.467346 5.562423 4.092940 7.204439 6.375811 1.537181 2.875289 0.000000 1.466850 2.473093 4.408225 4.801613 6.527040 6.556832 2.887939 1.544433 2.411294 0.000000 4.265965 1.392855 2.645805 1.372671 3.676799 2.892183 2.491323 2.547259 3.679245 3.725666 0.000000 5.247820 2.524067 1.408181 2.389140 2.343849 2.482309 3.855066 3.128705 4.892553 4.363130 1.433328 0.000000 6.608474 3.793162 2.250309 2.737290 1.409977 1.370355 4.946940 4.547835 6.095409 5.790255 2.469318 1.440958 0.000000 6.979568 4.587792 1.398304 4.541341 1.338871 3.505250 6.019226 4.694559 6.886662 5.795806 3.685261 2.257598 2.177074 0.000000 6.367672 3.620122 4.062653 1.369054 3.622090 1.356405 4.118109 4.898385 5.433943 6.042806 2.374353 2.703383 2.271974 4.408602 0.000000 3.453565 2.105123 5.102658 2.262782 6.133015 4.696398 1.100957 3.393196 2.199333 3.871702 2.554798 3.974700 4.810970 6.214637 3.536400 0.000000 2.779716 2.130385 5.287162 3.247194 6.657103 5.568565 1.110242 2.754920 2.178909 3.322244 3.069618 4.391366 5.446382 6.524411 4.556972 1.788967 0.000000 2.749742 2.122120 3.959776 4.152358 5.869169 5.791364 2.741748 1.111467 3.291502 2.174981 3.123579 3.748674 5.081539 5.276927 5.312789 3.735210 2.569833 0.000000 3.425661 2.140880 2.486131 4.055910 4.672220 5.162886 3.422962 1.100204 3.871962 2.177536 2.713018 2.743544 4.151643 3.848356 5.016219 4.231149 3.763646 1.780584 0.000000 2.063019 3.429258 6.622794 4.770237 8.186140 7.155837 2.187501 3.854044 1.101792 3.332734 4.579082 5.875686 7.012549 7.935249 6.092410 2.599016 2.484040 4.072653 4.898222 0.000000 2.125671 2.764449 5.488930 4.175252 7.062220 6.293624 2.182610 3.294704 1.110978 2.687572 3.770159 4.861673 6.003994 6.752444 5.418434 2.512621 3.099222 3.986319 4.106347 1.808532 0.000000 2.123707 2.766197 4.266310 4.887391 6.339554 6.476113 3.305089 2.185833 2.692063 1.112196 3.811524 4.304087 5.677065 5.589983 6.041401 4.095410 4.011203 3.096405 2.503727 3.674545 2.488094 0.000000 2.058386 3.432362 4.916567 5.782047 7.144102 7.421652 3.868292 2.193836 3.338970 1.102697 4.636578 5.108448 6.548978 6.267879 6.995195 4.903179 4.108374 2.483098 2.548207 4.111076 3.675045 1.811068 0.000000 5.139807 3.321394 1.017173 4.380505 3.248709 4.539573 4.792865 2.909237 5.362523 3.819695 3.090159 2.185913 3.246924 2.149021 4.885575 5.313165 5.296867 3.595847 1.907989 6.446091 5.307193 3.675532 4.165311 0.000000 7.657516 5.478629 2.179498 5.618921 2.154307 4.524876 6.942772 5.375050 7.708267 6.368900 4.700577 3.294677 3.235797 1.088402 5.486919 7.212491 7.437260 5.936960 4.408317 8.781105 7.551400 6.123214 6.698163 2.558228 0.000000 7.031596 4.442317 5.154648 2.087680 4.536869 2.089542 4.646892 5.798907 5.953394 6.880221 3.334077 3.796724 3.268050 5.437220 1.094197 3.870341 5.014454 6.151556 6.022427 6.459853 5.943965 6.893969 7.867750 5.976963 6.502082 0.000000 1.2770973 0.3977397 0.3114284 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= 169 169 169 169 169 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 6328 NPrTT= 32733 LenC2= 5867 LenP2D= 20124. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.61D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 168 168 168 168 168 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -697.434995107859 -697.423824623074 0.011170484785 -697.548187014335 -0.124362391261 -697.567399477616 -0.019212463280 -697.596768821020 -0.029369343404 -697.598880493922 -0.002111672901 -697.599110215652 -0.000229721730 -697.599148246313 -0.000038030661 -697.599150816895 -0.000002570582 -697.599171006998 -0.000020190103 -697.599171052201 -0.000000045203 -697.599171235493 -0.000000183292 -697.599171312255 -0.000000076762 -697.599171319857 -0.000000007602 -697.599171320684 -0.000000000827 -697.599171320755 -0.000000000071 -697.599171320752 0.000000000003 -697.599171321 17 6.955376610610e+02 -3.619043263933e+03 1.229585690294e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 939524096 MDV= 828729798 LenX= 828729798 LenY= 828699773 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.87654020e+00 1.73707316e+00 -3.22341812e-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 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.029601582 -0.000077242 0.012687842 -0.011277577 0.001410322 -0.017066264 0.024691353 0.025573830 -0.003919887 0.020803675 -0.001024193 -0.003648910 -0.036350428 0.004559248 -0.001228717 -0.007698833 -0.009406655 0.002534938 0.001024207 -0.004317420 0.003617887 0.001916582 0.001060248 -0.001637681 -0.003557605 -0.011392780 -0.008980074 -0.005069722 0.009793030 0.009382464 0.008370015 -0.009169493 0.005779215 0.023188741 0.006428674 0.004043767 -0.022804768 -0.025908618 0.004709742 -0.005597097 0.024068810 -0.003509736 -0.011338508 -0.012119557 -0.002128010 -0.006244870 -0.001983648 -0.000840868 0.004474243 -0.008170044 0.003255415 0.003718376 -0.002082806 0.009765524 -0.007876422 0.002814389 0.000676134 0.004940490 -0.003273876 0.001274972 -0.005026629 0.005177190 -0.008926522 -0.005618923 0.006247426 -0.008754813 0.004624482 0.001012123 0.004543395 0.005072182 0.003204878 -0.002028430 -0.002896205 0.004764730 -0.000596299 -0.001068338 -0.007188566 0.000994916 0.036350428 0.010659761 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -697.616916133628 -697.616933770383 -0.000017636755 -697.616933445280 0.000000325103 -697.616933938756 -0.000000493476 -697.616933980293 -0.000000041537 -697.616933990266 -0.000000009973 -697.616933990781 -0.000000000514 -697.616933990821 -0.000000000040 -697.616933990826 -0.000000000005 -697.616933991 9 6.945051583702e+02 -3.586390561798e+03 1.213978186427e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 939524096 MDV= 828729798 LenX= 828729798 LenY= 828699773 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= 14878 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.780248 -14.081408 -14.050401 -14.004788 -14.001226 -13.995073 -10.005985 -9.982863 -9.968434 -9.967530 -9.967293 -9.966899 -9.958359 -9.957815 -9.941705 -0.961829 -0.955665 -0.913155 -0.880085 -0.830635 -0.798572 -0.728291 -0.723205 -0.671714 -0.622369 -0.607723 -0.597598 -0.577344 -0.548816 -0.523830 -0.496614 -0.475499 -0.456016 -0.447327 -0.441331 -0.435556 -0.424851 -0.415570 -0.409082 -0.394317 -0.379232 -0.372097 -0.356599 -0.343563 -0.339342 -0.316808 -0.281715 -0.260192 -0.250731 -0.244538 -0.230105 -0.226407 -0.201391 -0.195140 -0.071265 -0.045303 -0.008893 0.006067 0.030035 0.067399 0.078746 0.081896 0.085046 0.097642 0.100798 0.108943 0.115391 0.133066 0.134435 0.149598 0.150572 0.157362 0.161808 0.165726 0.175625 0.185298 0.186074 0.198351 0.207514 0.214890 0.219545 0.242735 0.246950 0.259807 0.267704 0.271001 0.275600 0.278753 0.291386 0.296689 0.302350 0.310066 0.327138 0.332575 0.339486 0.351268 0.354186 0.358472 0.363980 0.378193 0.388681 0.397196 0.407795 0.416530 0.434545 0.446978 0.469110 0.479041 0.486946 0.507270 0.537357 0.545184 0.554606 0.568218 0.587176 0.600205 0.620232 0.634674 0.647406 0.677157 0.712518 0.713468 0.733831 0.750285 0.765518 0.807286 0.819879 0.829285 0.837661 0.857228 0.875094 0.887789 0.930646 0.935345 0.947416 0.962649 0.992320 1.015854 1.035428 1.068449 1.078004 1.091128 1.097010 1.122269 1.139858 1.149477 1.182230 1.207063 1.215986 1.273706 1.362674 1.376165 1.396303 1.467106 1.492339 1.544421 1.679142 22.331698 22.440909 22.455103 22.495038 22.523046 22.575325 22.582466 22.628447 22.679121 31.445247 31.485373 31.500428 31.545185 31.573464 41.500308 29.118235 22.044841 22.046609 22.046648 22.045609 22.045851 15.957052 15.955189 15.953875 15.953549 15.958771 15.957128 15.956064 15.958530 15.957015 1.808677 2.323717 1.902523 1.926548 2.087025 2.114209 1.515999 1.813416 1.769179 1.580044 1.652342 1.743046 1.666920 1.502021 1.471942 1.542167 1.681879 1.514335 1.227742 1.217163 1.408020 1.204550 1.516727 1.368809 1.533926 1.343328 1.464503 1.286359 1.388838 1.300166 1.391609 2.040041 1.682807 1.975180 1.470971 2.023248 2.110799 1.909626 1.817212 1.843039 1.779927 1.975208 1.374850 2.024278 1.270184 1.675923 1.477480 1.613804 1.632106 1.744142 1.642333 1.435248 1.705028 1.512727 1.508446 1.459981 1.718592 1.481100 1.337207 1.565679 1.292609 1.608366 1.498098 1.304480 1.465193 1.873852 1.873666 1.646695 1.608449 1.657493 1.567667 1.311256 1.344572 1.600268 1.801977 1.589462 2.129758 1.954202 1.468673 1.750859 1.957809 1.963741 2.802167 1.516165 2.228358 2.174621 2.154786 2.989091 2.124999 2.038647 1.897991 1.859156 2.956508 1.868570 2.662864 2.718975 2.442092 2.112310 2.607666 3.042609 2.200271 1.992319 2.262063 1.976406 2.274941 2.374776 2.478316 2.282337 2.335796 2.496730 2.666211 2.720616 2.792075 2.776710 2.622423 2.909137 2.876224 2.774221 2.740570 2.586414 2.657772 2.934316 2.674613 2.759467 2.850582 2.785769 2.692942 2.674033 2.767387 2.790945 2.739256 2.801029 2.715232 2.687748 2.780401 3.751381 3.879877 3.894996 3.387896 3.643857 4.367577 5.188211 57.408445 57.404260 57.404060 57.397417 57.411529 57.388050 57.391237 57.389004 57.389573 80.072687 80.070972 80.070195 80.071512 80.069325 105.847553 6.945051583702D+02 PT1912S Fri Jun 9 10:37:21 2017 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 O N N N N N C C C C C C C C C H H H H H H H H H H H -0.219215 -0.170865 -0.372375 -0.013346 0.013568 0.057963 -0.352356 -0.388051 -0.329087 -0.313026 0.167070 0.118402 -0.115315 -0.261545 -0.425660 0.234714 0.239971 0.249877 0.203389 0.232388 0.193156 0.185590 0.228653 0.318531 0.266891 0.250677 0.00000 -13.99507 -10.00599 -9.98286 -9.96843 -9.96753 -9.96729 -9.96690 -9.95836 -9.95782 -9.94171 -0.96183 -0.95566 -0.91315 -0.88009 -0.83064 -0.79857 -0.72829 -0.72320 -0.67171 -0.62237 -0.60772 -0.59760 -0.57734 -0.54882 -0.52383 -0.49661 -0.47550 -0.45602 -0.44733 -0.44133 -0.43556 -0.42485 -0.41557 -0.40908 -0.39432 -0.37923 -0.37210 -0.35660 -0.34356 -0.33934 -0.31681 -0.28171 -0.26019 -0.25073 -0.24454 -0.23011 -0.22641 -0.20139 -0.19514 -0.07127 -0.04530 -0.00889 0.00607 0.03003 0.06740 0.07875 0.08190 0.08505 0.09764 0.10080 0.10894 0.11539 0.13307 0.13444 0.14960 0.15057 0.15736 0.16181 0.16573 0.17562 0.18530 0.18607 0.19835 0.20751 0.21489 0.21954 0.24273 0.24695 0.25981 0.26770 0.27100 0.27560 0.27875 0.29139 0.29669 0.30235 0.31007 0.32714 0.33257 0.33949 0.35127 0.35419 0.35847 0.36398 0.37819 0.38868 0.39720 0.40779 0.41653 0.43454 0.44698 0.46911 0.47904 0.48695 0.50727 0.53736 0.54518 0.55461 0.56822 0.58718 0.60021 0.62023 0.63467 0.64741 0.67716 0.71252 0.71347 0.73383 0.75029 0.76552 0.80729 0.81988 0.82928 0.83766 0.85723 0.87509 0.88779 0.93065 0.93534 0.94742 0.96265 0.99232 1.01585 1.03543 1.06845 1.07800 1.09113 1.09701 1.12227 1.13986 1.14948 1.18223 1.20706 1.21599 1.27371 1.36267 1.37616 1.39630 1.46711 1.49234 1.54442 1.67914 22.33170 22.44091 22.45510 22.49504 22.52305 22.57533 22.58247 22.62845 22.67912 31.44525 31.48537 31.50043 31.54519 31.57346 41.50031 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.78025 -14.08141 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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 H 1S 2S 17 H 1S 2S 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|17 H 1S|2S|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 1.13243 0.85934 0.95115 0.90124 1.12578 0.99342 1.28010 0.37178 0.19270 0.43297 1.15914 0.83113 0.81338 0.71223 0.94403 0.98003 1.16018 0.08079 0.11517 0.36215 1.15918 0.83108 0.83151 0.73005 0.99390 0.97788 1.14032 0.14607 0.13589 0.46016 1.15968 0.83040 0.87848 0.74192 1.04565 1.00452 0.89863 0.12262 0.11819 0.30977 1.15988 0.83020 0.89807 0.76192 1.12770 0.89709 0.86840 0.27312 -0.07753 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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 O N N N N N C C C C C C C C C H H H H H H H H H H H -0.240910 -0.158232 -0.406049 -0.109857 -0.018572 0.034426 -0.363258 -0.352122 -0.308078 -0.291040 0.247355 0.118287 -0.106779 -0.225485 -0.398150 0.281128 0.224833 0.240277 0.172853 0.227139 0.200182 0.193340 0.223012 0.307318 0.263336 0.245048 0.00000 1.97289663e+00 1.68197492e+00 3.45068531e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.0146 4.2752 0.8771 6.6477 -118.5366 -73.4036 -87.0872 -6.9425 -2.7992 2.8554 -25.5275 19.6055 5.9220 -6.9425 -2.7992 2.8554 30.1921 29.5594 11.2905 -8.5000 -4.2923 5.5145 1.8170 -2.8871 7.0616 2.8249 -4038.8891 -904.0468 -183.7326 -86.4910 -60.2212 -2.8745 -51.0973 -3.5321 -83.0712 -630.8987 -568.0222 -210.2170 -4.9119 -1.4521 14.4227 0 -697.616934 6.13E-9 4.09E-5 -18.9790449,14.5762125,4.4028324,-5.1615963,-2.0811182,2.1229526 C01 [X(C9H11N5O1)] 1.9728966 1.6819749 0.3450685 @ 0.000026144 0.000000778 0.000027624 -0.000140292 0.000014902 0.000029689 0.000006128 -0.000022556 -0.000095319 -0.000048604 0.000022289 -0.000009350 0.000051151 -0.000015994 -0.000000136 0.000002679 -0.000025829 0.000001760 0.000091910 0.000015308 -0.000040260 0.000047775 0.000025209 -0.000043938 -0.000079174 -0.000012671 0.000034221 -0.000058093 -0.000013123 0.000032584 0.000159718 -0.000049036 -0.000010999 -0.000104960 -0.000000522 0.000119257 0.000044027 0.000049808 -0.000043208 -0.000019492 -0.000006180 -0.000011025 0.000014272 0.000010746 -0.000031175 0.000006357 0.000003572 -0.000001079 -0.000015941 -0.000004083 0.000006908 -0.000003314 -0.000007808 -0.000001988 -0.000011847 -0.000002846 0.000003935 -0.000005433 -0.000007233 -0.000000304 0.000030068 0.000000031 0.000004123 0.000013839 0.000002104 0.000015607 -0.000007201 0.000016119 -0.000009769 -0.000015863 0.000006021 0.000020402 0.000010577 0.000002247 -0.000003102 0.000005567 -0.000001254 0.000005541 194.1291999999999 AuxInfo=1/0/N:7,8,9,10,14,15,12,13,11,3,5,6,4,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,11.2,12.2,13.2/rA:26ONNN2N2N2CCCCC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s2;s2;s1s7;s1s8;s2s4;s3s11;s5s6s12;s3s5;s4s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000076098 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C9H11N5O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 194.1291999999999 0 1 AuxInfo=1/0/N:7,8,9,10,14,15,12,13,11,3,5,6,4,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,11.2,12.2,13.2/rA:26ONNN2N2N2CCCCC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s2;s2;s1s7;s1s8;s2s4;s3s11;s5s6s12;s3s5;s4s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15169.inp" -scrdir="/scratch/" chk=000076098-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000076098 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 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000378 0.000089 0.072477 0.021124 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.223363e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 980.2902821498 172 404 172 54 54 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 26 26 26 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 0 194.1291999999999 AuxInfo=1/0/N:7,8,9,10,14,15,12,13,11,3,5,6,4,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,11.2,12.2,13.2/rA:26ONNN2N2N2CCCCC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s2;s2;s1s7;s1s8;s2s4;s3s11;s5s6s12;s3s5;s4s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.886643 0.000000 5.587866 3.300115 0.000000 5.022040 2.354653 3.777555 0.000000 7.541862 4.867740 2.285964 4.136260 0.000000 7.137111 4.280501 3.575118 2.449236 2.470729 0.000000 2.490934 1.484149 4.769416 2.751934 6.161103 5.111229 0.000000 2.480278 1.475553 3.307587 3.731565 5.327094 5.330423 2.459122 0.000000 1.477950 2.467345 5.562423 4.092940 7.204439 6.375812 1.537181 2.875289 0.000000 1.466850 2.473093 4.408226 4.801613 6.527040 6.556833 2.887938 1.544434 2.411293 0.000000 4.265965 1.392855 2.645805 1.372671 3.676799 2.892184 2.491323 2.547259 3.679245 3.725666 0.000000 5.247820 2.524068 1.408181 2.389140 2.343848 2.482309 3.855067 3.128705 4.892553 4.363130 1.433329 0.000000 6.608474 3.793163 2.250309 2.737289 1.409977 1.370355 4.946940 4.547835 6.095409 5.790256 2.469318 1.440958 0.000000 6.979569 4.587793 1.398304 4.541341 1.338871 3.505251 6.019226 4.694559 6.886663 5.795807 3.685261 2.257598 2.177074 0.000000 6.367672 3.620122 4.062653 1.369054 3.622090 1.356405 4.118110 4.898384 5.433943 6.042806 2.374353 2.703383 2.271974 4.408602 0.000000 3.453565 2.105123 5.102658 2.262782 6.133016 4.696398 1.100958 3.393195 2.199333 3.871702 2.554798 3.974700 4.810970 6.214638 3.536400 0.000000 2.779716 2.130385 5.287163 3.247195 6.657104 5.568565 1.110242 2.754920 2.178910 3.322244 3.069618 4.391367 5.446383 6.524412 4.556972 1.788967 0.000000 2.749742 2.122120 3.959776 4.152358 5.869169 5.791365 2.741748 1.111467 3.291502 2.174981 3.123580 3.748675 5.081539 5.276927 5.312789 3.735211 2.569833 0.000000 3.425662 2.140880 2.486131 4.055909 4.672220 5.162885 3.422962 1.100204 3.871962 2.177537 2.713018 2.743544 4.151643 3.848356 5.016218 4.231149 3.763646 1.780585 0.000000 2.063018 3.429258 6.622794 4.770237 8.186140 7.155837 2.187500 3.854045 1.101792 3.332733 4.579082 5.875687 7.012550 7.935249 6.092410 2.599016 2.484039 4.072653 4.898222 0.000000 2.125671 2.764449 5.488930 4.175252 7.062220 6.293624 2.182610 3.294704 1.110978 2.687571 3.770159 4.861673 6.003994 6.752444 5.418435 2.512621 3.099223 3.986319 4.106347 1.808532 0.000000 2.123707 2.766198 4.266310 4.887391 6.339554 6.476113 3.305088 2.185834 2.692063 1.112196 3.811524 4.304087 5.677065 5.589983 6.041400 4.095409 4.011204 3.096405 2.503728 3.674545 2.488094 0.000000 2.058387 3.432363 4.916568 5.782048 7.144102 7.421652 3.868292 2.193837 3.338970 1.102697 4.636578 5.108449 6.548979 6.267879 6.995195 4.903180 4.108375 2.483098 2.548208 4.111077 3.675045 1.811069 0.000000 5.139807 3.321395 1.017174 4.380505 3.248709 4.539574 4.792865 2.909237 5.362523 3.819695 3.090159 2.185913 3.246924 2.149022 4.885575 5.313165 5.296868 3.595847 1.907988 6.446091 5.307193 3.675532 4.165311 0.000000 7.657517 5.478630 2.179498 5.618920 2.154306 4.524876 6.942772 5.375050 7.708267 6.368901 4.700577 3.294676 3.235797 1.088401 5.486919 7.212491 7.437260 5.936960 4.408317 8.781105 7.551400 6.123215 6.698164 2.558229 0.000000 7.031596 4.442317 5.154647 2.087680 4.536869 2.089542 4.646892 5.798907 5.953395 6.880221 3.334077 3.796724 3.268050 5.437220 1.094197 3.870341 5.014454 6.151556 6.022426 6.459853 5.943966 6.893969 7.867751 5.976963 6.502081 0.000000 C9H11N5O 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 0 194.1291999999999 AuxInfo=1/0/N:7,8,9,10,14,15,12,13,11,3,5,6,4,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,11.2,12.2,13.2/rA:26ONNN2N2N2CCCCC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s2;s2;s1s7;s1s8;s2s4;s3s11;s5s6s12;s3s5;s4s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2770974 0.3977396 0.3114284 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= 6328 NPrTT= 32733 LenC2= 5867 LenP2D= 20124. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.61D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 168 168 168 168 168 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -697.457129554937 -697.412814980537 0.044314574400 -697.563615422875 -0.150800442338 -697.581219094945 -0.017603672070 -697.614157249795 -0.032938154850 -697.616551851682 -0.002394601887 -697.616846880954 -0.000295029272 -697.616895238794 -0.000048357840 -697.616898842505 -0.000003603711 -697.616893121149 0.000005721356 -697.616893267077 -0.000000145928 -697.616893339770 -0.000000072693 -697.616893429711 -0.000000089942 -697.616893445506 -0.000000015795 -697.616893446757 -0.000000001250 -697.616893446855 -0.000000000099 -697.616893446873 -0.000000000017 -697.616893447 17 6.945053087061e+02 -3.586390585737e+03 1.213978101434e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383355. IVT= 109702 IEndB= 109702 NGot= 939524096 MDV= 828729514 LenX= 828729514 LenY= 828699489 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= 14878 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113281453. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 7.87D-15 1.23D-09 XBig12= 4.28D+02 1.50D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.87D-15 1.23D-09 XBig12= 2.35D+02 2.07D+00. 78 vectors produced by pass 2 Test12= 7.87D-15 1.23D-09 XBig12= 1.06D+00 1.03D-01. 78 vectors produced by pass 3 Test12= 7.87D-15 1.23D-09 XBig12= 1.28D-03 3.39D-03. 59 vectors produced by pass 4 Test12= 7.87D-15 1.23D-09 XBig12= 2.70D-07 4.34D-05. 11 vectors produced by pass 5 Test12= 7.87D-15 1.23D-09 XBig12= 2.41D-11 4.13D-07. 2 vectors produced by pass 6 Test12= 7.87D-15 1.23D-09 XBig12= 2.60D-15 4.30D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 384 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 182.198 -3.168 149.526 -5.149 -0.141 72.597 355.131 5.673 301.941 -18.344 -0.726 117.151 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1301.200S Fri Jun 9 10:43:06 2017 -18.78025 -14.08141 -14.05039 -14.00479 -14.00124 -13.99508 -10.00599 -9.98287 -9.96844 -9.96754 -9.96728 -9.96689 -9.95836 -9.95781 -9.94169 -0.96183 -0.95566 -0.91316 -0.88009 -0.83064 -0.79858 -0.72829 -0.72321 -0.67171 -0.62237 -0.60773 -0.59760 -0.57735 -0.54882 -0.52383 -0.49661 -0.47550 -0.45601 -0.44732 -0.44132 -0.43555 -0.42486 -0.41557 -0.40908 -0.39432 -0.37922 -0.37210 -0.35660 -0.34356 -0.33934 -0.31681 -0.28171 -0.26019 -0.25074 -0.24454 -0.23011 -0.22641 -0.20140 -0.19515 -0.07127 -0.04531 -0.00889 0.00607 0.03006 0.06741 0.07876 0.08190 0.08505 0.09766 0.10079 0.10895 0.11539 0.13307 0.13445 0.14960 0.15057 0.15737 0.16182 0.16573 0.17564 0.18531 0.18607 0.19838 0.20753 0.21498 0.21956 0.24275 0.24693 0.25980 0.26773 0.27103 0.27564 0.27875 0.29136 0.29667 0.30241 0.31008 0.32716 0.33262 0.33950 0.35126 0.35413 0.35847 0.36397 0.37821 0.38866 0.39721 0.40779 0.41653 0.43454 0.44698 0.46914 0.47905 0.48700 0.50726 0.53735 0.54519 0.55461 0.56821 0.58718 0.60020 0.62025 0.63469 0.64737 0.67714 0.71249 0.71350 0.73380 0.75030 0.76550 0.80726 0.81989 0.82932 0.83768 0.85722 0.87511 0.88780 0.93063 0.93534 0.94740 0.96264 0.99236 1.01589 1.03546 1.06846 1.07800 1.09120 1.09699 1.12228 1.13985 1.14946 1.18224 1.20708 1.21600 1.27370 1.36267 1.37619 1.39632 1.46709 1.49235 1.54444 1.67911 22.33169 22.44091 22.45511 22.49504 22.52306 22.57533 22.58247 22.62846 22.67911 31.44525 31.48538 31.50043 31.54518 31.57347 41.50031 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 O N N N N N C C C C C C C C C H H H H H H H H H H H -0.240951 -0.158514 -0.406173 -0.109748 -0.018602 0.034469 -0.363137 -0.351947 -0.308059 -0.291023 0.247425 0.118396 -0.106788 -0.225479 -0.398137 0.281130 0.224769 0.240232 0.172822 0.227125 0.200148 0.193304 0.223007 0.307337 0.263332 0.245062 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 O N N N N N C C C C C C C C C -0.240951 -0.158514 -0.098836 -0.109748 -0.018602 0.034469 0.142763 0.061107 0.119214 0.125288 0.247425 0.118396 -0.106788 0.037853 -0.153075 0.00000 -1.91833454e+00 -1.77714207e+00 3.45728811e-02 1.82198249e+02 -3.16774392e+00 1.49525539e+02 -5.14856148e+00 -1.41144322e-01 7.25968382e+01 -24.0164 -6.6081 -0.0008 -0.0006 -0.0003 7.4523 9.7549 40.1904 109.7900 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -21.6898 39.9032 109.7880 154.1866 215.1741 238.7065 258.2630 280.6711 303.7259 340.9980 392.9519 453.9405 495.2859 523.1865 549.3613 559.4923 568.6935 609.1866 620.8449 668.1204 673.2522 786.6571 788.5356 807.6669 827.1222 830.8097 872.9800 902.8784 906.9677 931.2199 995.3429 1013.7380 1048.0230 1073.1364 1077.2904 1089.5913 1107.1486 1114.1128 1183.9566 1189.1973 1220.8005 1246.9339 1251.5244 1276.6782 1289.2563 1295.4659 1320.6964 1332.2535 1343.2572 1346.1723 1350.1914 1369.4989 1399.4810 1420.2199 1446.8581 1452.0173 1453.1664 1460.1794 1466.6056 1510.9098 1582.8890 2945.3247 2958.3131 2959.1091 2971.9074 3081.5879 3092.7680 3095.6732 3105.7379 3160.8366 3231.6712 3601.2369 3.6967 4.6519 5.2637 4.3816 5.6564 2.3067 3.3991 6.1057 4.6260 3.5909 1.8970 2.6954 5.3166 7.0895 1.4097 3.8717 3.8271 2.8817 3.0182 6.4601 5.7326 5.7820 5.0997 5.4746 1.7580 1.5870 4.7580 7.0962 2.3923 1.4252 2.7738 2.2806 2.1763 3.3586 2.5801 2.5384 2.4093 4.0600 2.0047 1.2674 1.6270 2.0179 1.6489 1.2209 5.7380 6.9371 1.4328 2.0794 1.6678 1.3309 1.5638 1.3016 2.3769 2.4646 1.0834 1.3259 1.1136 2.2791 1.1260 7.5547 7.8037 1.0701 1.0691 1.0690 1.0669 1.0967 1.0966 1.0941 1.0872 1.0919 1.0988 1.0815 0.0010 0.0044 0.0374 0.0614 0.1543 0.0774 0.1336 0.2834 0.2514 0.2460 0.1726 0.3272 0.7684 1.1433 0.2507 0.7141 0.7293 0.6301 0.6854 1.6990 1.5309 2.1081 1.8683 2.1041 0.7086 0.6454 2.1364 3.4083 1.1594 0.7282 1.6191 1.3809 1.4084 2.2789 1.7642 1.7756 1.7400 2.9692 1.6557 1.0560 1.4287 1.8486 1.5216 1.1724 5.6194 6.8593 1.4725 2.1745 1.7730 1.4210 1.6797 1.4383 2.7428 2.9289 1.3363 1.6470 1.3855 2.8631 1.4270 10.1612 11.5200 5.4696 5.5124 5.5149 5.5518 6.1359 6.1800 6.1776 6.1787 6.4274 6.7611 8.2640 4.5783 2.1618 4.0618 2.5794 0.7396 1.8250 26.2092 0.8854 6.7553 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