Gaussian 09 GINC-KIMIK2077 CBGUSER 000065977 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 200.1072999999999 0 1 AuxInfo=1/0/N:15,14,8,7,10,13,12,9,11,6,5,4,3,1,2/CRV:6.3,7.3,9.3,12.1,13.1,15.1/rA:31OO1O1O1NNCCCCC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5s7;s6s8;s1s2s9;s3s5;s4s6;s12;s13;s7;s7;s8;s8;s9;s10;s10;s5;s6;s14;s14;s14;s1;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13440.inp" -scrdir="/scratch/" chk=000065977.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000065977 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 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 12 13 14 14 14 15 15 15 11 28 11 12 13 9 12 23 10 13 24 8 9 16 17 10 18 19 11 20 21 22 14 15 25 26 27 29 30 31 1.3589 0.981 1.2244 1.2283 1.2283 1.4409 1.3866 1.0163 1.4374 1.3886 1.016 1.5309 1.5285 1.097 1.0983 1.5243 1.0968 1.0959 1.5161 1.0968 1.0954 1.0951 1.5053 1.5051 1.0935 1.0933 1.0938 1.0935 1.0934 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 9 9 12 10 10 13 8 8 8 9 9 16 7 7 7 10 10 18 5 5 5 7 7 11 6 6 6 8 8 21 1 1 2 3 3 5 4 4 6 12 12 12 25 25 26 13 13 13 29 29 30 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 28 12 23 23 13 24 24 9 16 17 16 17 17 10 18 19 18 19 19 7 11 20 11 20 20 8 21 22 21 22 22 2 9 9 5 14 14 6 15 15 25 26 27 26 27 27 29 30 31 30 31 31 111.8605 123.3112 117.8782 118.6186 123.4323 117.6653 118.9003 112.4249 110.354 109.1975 108.5992 109.7052 106.3782 111.2712 109.4117 110.4686 109.9712 108.3755 107.2545 112.2764 106.8519 108.0643 110.3946 110.5926 108.508 111.5645 109.1476 107.5511 109.7222 110.7388 108.0204 122.8332 111.9411 125.1825 125.7606 121.8392 112.3914 125.627 121.8479 112.5165 109.6378 109.3784 110.4516 109.3115 108.5837 109.4578 109.6718 109.4329 110.348 109.2842 108.6152 109.4688 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 28 28 12 12 12 23 23 23 9 9 23 23 13 13 13 24 24 24 10 10 24 24 9 9 9 16 16 16 17 17 17 8 8 8 16 16 16 17 17 17 7 7 7 18 18 18 19 19 19 5 5 7 7 20 20 3 3 3 5 5 5 4 4 4 6 6 6 1 1 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 11 11 9 9 9 9 9 9 12 12 12 12 10 10 10 10 10 10 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 2 9 7 11 20 7 11 20 3 14 3 14 8 21 22 8 21 22 4 15 4 15 10 18 19 10 18 19 10 18 19 5 11 20 5 11 20 5 11 20 6 21 22 6 21 22 6 21 22 1 2 1 2 1 2 25 26 27 25 26 27 29 30 31 29 30 31 0.8297 178.5511 152.4116 -86.4187 30.1757 -32.7019 88.4677 -154.9378 0.0049 178.9383 -174.8458 4.0876 89.9998 -31.4217 -148.3758 -90.5279 148.0506 31.0965 0.0004 178.9396 -179.4657 -0.5265 178.5195 -59.7588 58.0952 -60.0735 61.6482 179.5021 56.5187 178.2404 -63.9057 -59.6687 -178.7818 61.1206 177.9275 58.8143 -61.2832 62.0436 -57.0695 -177.1671 60.3062 -178.6063 -59.4535 -61.0895 59.998 179.1509 -178.043 -56.9555 62.1974 146.754 -35.5886 -90.8892 86.7682 30.4542 -151.8884 -16.3682 103.4811 -135.9854 164.6506 -75.5 45.0334 -14.4961 105.3741 -134.1091 166.5189 -73.6109 46.9059 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 159 186 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= 7503 NPrTT= 38038 LenC2= 6677 LenP2D= 21825. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 2.15D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00032 0.00069 0.00255 0.00317 0.00350 0.00389 0.00444 0.00753 0.01073 0.01429 0.01843 0.01944 0.02215 0.03524 0.03558 0.03682 0.03843 0.04175 0.04295 0.04654 0.04851 0.04920 0.05492 0.05684 0.06585 0.06918 0.06965 0.07582 0.07665 0.08249 0.08421 0.09790 0.11928 0.12117 0.13006 0.15083 0.15479 0.15911 0.16003 0.16030 0.16054 0.16199 0.16369 0.16491 0.18129 0.18407 0.20997 0.21719 0.22091 0.22520 0.23749 0.24459 0.24849 0.25062 0.25560 0.26090 0.26360 0.28912 0.29729 0.30406 0.31195 0.31779 0.32717 0.33872 0.33958 0.34097 0.34109 0.34232 0.34255 0.34348 0.34375 0.34388 0.34395 0.34436 0.34508 0.35321 0.39580 0.41502 0.44898 0.45203 0.46689 0.47319 0.49354 0.51289 0.79389 0.90972 0.91668 RFO step: Lambda=-5.22971772D-09. 1 2 0.00061775 0.00000030 0.00000026 0.00000009 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 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 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 2.63474 1.88163 2.36608 2.39739 2.39638 2.77035 2.62804 1.93401 2.78395 2.62750 1.92856 2.91643 2.95463 2.09221 2.09720 2.92153 2.08900 2.09110 2.88330 2.09187 2.08605 2.09570 2.88040 2.88695 2.08600 2.08499 2.08507 2.08551 2.08544 2.08661 1.91472 2.12059 2.03941 2.09918 2.13502 2.07560 2.07256 1.96386 1.92534 1.91911 1.87305 1.90017 1.87986 1.97160 1.92161 1.90918 1.91125 1.88660 1.85994 1.98316 1.88922 1.87197 1.91614 1.88723 1.91513 1.98533 1.84768 1.90617 1.91445 1.91939 1.88738 2.14067 1.94656 2.19541 2.12714 2.13990 2.01611 2.13577 2.13278 2.01463 1.90472 1.90101 1.98265 1.86936 1.89960 1.90320 1.90146 1.90229 1.98521 1.87042 1.90013 1.90096 0.01486 3.12283 1.79799 -2.35196 -0.28667 -1.57679 0.55645 2.62173 -0.09016 3.06150 -2.99070 0.16096 1.91714 -0.18620 -2.21459 -1.22277 2.95706 0.92867 0.01135 -3.13239 -3.13192 0.00753 3.09901 -1.04146 0.99684 -1.09311 1.04960 3.08791 0.97775 3.12046 -1.12442 -1.09221 3.07271 0.98374 3.06987 0.95160 -1.13737 1.03980 -1.07846 3.11575 1.11914 -3.09867 -1.02508 -1.02934 1.03604 3.10963 -3.04903 -0.98365 1.08993 2.92480 -0.25169 -1.18465 1.92204 0.88720 -2.28930 -1.06295 0.97240 3.09727 2.06849 -2.17934 -0.05447 -1.02444 1.01109 3.13575 2.11929 -2.12837 -0.00370 -0.00002 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00002 -0.00003 -0.00001 0.00006 0.00007 0.00007 0.00009 0.00009 0.00009 0.00008 0.00008 0.00008 -0.00015 -0.00014 -0.00010 -0.00014 -0.00013 -0.00010 -0.00015 -0.00014 -0.00011 0.00001 0.00001 -0.00001 0.00000 -0.00004 -0.00003 0.00101 0.00094 0.00099 0.00107 0.00099 0.00104 0.00057 0.00053 0.00053 0.00065 0.00061 0.00061 -0.00004 -0.00001 0.00003 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00006 -0.00001 -0.00004 0.00001 -0.00002 0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00003 -0.00004 0.00000 0.00004 -0.00006 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00006 0.00001 -0.00001 -0.00002 -0.00003 0.00002 0.00001 -0.00003 -0.00003 0.00005 -0.00002 -0.00004 0.00002 0.00002 0.00003 0.00005 -0.00008 0.00005 -0.00001 -0.00003 0.00000 0.00002 0.00001 0.00001 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2.08606 2.09569 2.88040 2.88697 2.08599 2.08500 2.08506 2.08550 2.08545 2.08661 1.91466 2.12053 2.03938 2.09914 2.13498 2.07563 2.07258 1.96386 1.92532 1.91912 1.87303 1.90020 1.87985 1.97159 1.92162 1.90920 1.91127 1.88656 1.85995 1.98320 1.88917 1.87200 1.91614 1.88721 1.91515 1.98533 1.84776 1.90614 1.91441 1.91938 1.88738 2.14068 1.94659 2.19537 2.12711 2.13994 2.01609 2.13572 2.13279 2.01467 1.90471 1.90106 1.98261 1.86936 1.89962 1.90318 1.90145 1.90229 1.98524 1.87041 1.90014 1.90094 0.01485 3.12282 1.79796 -2.35200 -0.28671 -1.57738 0.55584 2.62113 -0.09033 3.06124 -2.99030 0.16127 1.91636 -0.18699 -2.21542 -1.22320 2.95663 0.92821 0.01145 -3.13232 -3.13217 0.00724 3.09920 -1.04125 0.99709 -1.09296 1.04978 3.08812 0.97789 3.12063 -1.12422 -1.09216 3.07280 0.98383 3.06995 0.95173 -1.13725 1.03989 -1.07834 3.11587 1.11883 -3.09891 -1.02534 -1.02967 1.03578 3.10935 -3.04936 -0.98391 1.08965 2.92501 -0.25147 -1.18444 1.92227 0.88740 -2.28908 -1.06151 0.97387 3.09873 2.07002 -2.17778 -0.05292 -1.02391 1.01160 3.13626 2.11986 -2.12782 -0.00316 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000004 0.002731 0.000618 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.934919e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 12 13 14 14 14 15 15 15 11 28 11 12 13 9 12 23 10 13 24 8 9 16 17 10 18 19 11 20 21 22 14 15 25 26 27 29 30 31 1.3942 0.9957 1.2521 1.2686 1.2681 1.466 1.3907 1.0234 1.4732 1.3904 1.0206 1.5433 1.5635 1.1071 1.1098 1.546 1.1055 1.1066 1.5258 1.107 1.1039 1.109 1.5242 1.5277 1.1039 1.1033 1.1034 1.1036 1.1036 1.1042 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 11 9 9 12 10 10 13 8 8 8 9 9 16 7 7 7 10 10 18 5 5 5 7 7 11 6 6 6 8 8 21 1 1 2 3 3 5 4 4 6 12 12 12 25 25 26 13 13 13 29 29 30 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 28 12 23 23 13 24 24 9 16 17 16 17 17 10 18 19 18 19 19 7 11 20 11 20 20 8 21 22 21 22 22 2 9 9 5 14 14 6 15 15 25 26 27 26 27 27 29 30 31 30 31 31 109.7052 121.5006 116.8494 120.2743 122.3276 118.9234 118.749 112.521 110.3138 109.9567 107.3177 108.8718 107.708 112.9644 110.1002 109.3882 109.5064 108.0943 106.5665 113.6269 108.2442 107.2562 109.7869 108.1306 109.7287 113.7508 105.8641 109.2156 109.6901 109.9729 108.1388 122.6511 111.5299 125.7877 121.8761 122.607 115.5143 122.3706 122.1995 115.4298 109.1323 108.9197 113.5977 107.1062 108.8393 109.045 108.9459 108.9929 113.7443 107.167 108.8693 108.9173 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 28 28 12 12 12 23 23 23 9 9 23 23 13 13 13 24 24 24 10 10 24 24 9 9 9 16 16 16 17 17 17 8 8 8 16 16 16 17 17 17 7 7 7 18 18 18 19 19 19 5 5 7 7 20 20 3 3 3 5 5 5 4 4 4 6 6 1 1 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 11 11 9 9 9 9 9 9 12 12 12 12 10 10 10 10 10 10 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 2 9 7 11 20 7 11 20 3 14 3 14 8 21 22 8 21 22 4 15 4 15 10 18 19 10 18 19 10 18 19 5 11 20 5 11 20 5 11 20 6 21 22 6 21 22 6 21 22 1 2 1 2 1 2 25 26 27 25 26 27 29 30 31 29 30 0.8516 178.9249 103.0174 -134.7571 -16.425 -90.3435 31.8821 150.2141 -5.1661 175.411 -171.3545 9.2225 109.8442 -10.6687 -126.8869 -70.0598 169.4273 53.2091 0.6503 -179.4724 -179.4456 0.4317 177.5605 -59.6712 57.115 -62.6305 60.1378 176.924 56.0208 178.7892 -64.4247 -62.5788 176.0534 56.3644 175.8905 54.5226 -65.1663 59.5764 -61.7915 178.5196 64.1217 -177.5407 -58.733 -58.9767 59.3608 178.1685 -174.6967 -56.3592 62.4486 167.5789 -14.4209 -67.8754 110.1248 50.8328 -131.167 -60.9028 55.7146 177.4607 118.5155 -124.8671 -3.121 -58.6961 57.931 179.6654 121.4264 -121.9465 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.1072999999999 AuxInfo=1/0/N:15,14,8,7,10,13,12,9,11,6,5,4,3,1,2/CRV:6.3,7.3,9.3,12.1,13.1,15.1/rA:31OO1O1O1NNCCCCC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5s7;s6s8;s1s2s9;s3s5;s4s6;s12;s13;s7;s7;s8;s8;s9;s10;s10;s5;s6;s14;s14;s14;s1;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.269351 0.000000 4.011259 3.986144 0.000000 6.890234 7.743872 7.539313 0.000000 3.515572 2.761230 2.328535 6.414606 0.000000 5.558213 6.029814 6.894846 2.328961 5.235769 0.000000 3.198981 3.237007 4.311664 4.569654 2.466228 2.955461 0.000000 4.542286 4.619274 4.677133 3.567492 2.990589 2.449545 1.530943 0.000000 2.384307 2.436545 2.903152 5.648254 1.440874 4.378617 1.528529 2.542743 0.000000 5.611115 5.657450 6.198278 2.902995 4.386256 1.437362 2.522038 1.524348 3.891037 0.000000 1.358922 1.224361 3.443677 6.795559 2.375141 5.286195 2.500032 3.875260 1.516111 5.021286 0.000000 4.131821 3.541370 1.228308 7.275970 1.386602 6.404334 3.739950 4.066210 2.488623 5.535629 3.196523 0.000000 6.248671 7.078817 7.489652 1.228312 6.148210 1.388603 3.987300 3.314374 5.227123 2.488684 6.190035 7.170269 0.000000 5.502025 4.459474 2.392774 8.227838 2.403891 7.352661 4.809750 4.936395 3.782588 6.280460 4.428151 1.505275 8.191127 0.000000 6.584026 7.663334 8.460968 2.392735 7.186106 2.407143 4.871971 4.563759 6.075534 3.782539 6.774064 8.237182 1.505118 9.369753 0.000000 2.955599 3.573509 4.951396 4.300150 3.392365 2.631387 1.096981 2.171503 2.146943 2.774274 2.713434 4.579932 3.532778 5.777377 4.131615 0.000000 3.629116 3.041981 4.893310 5.213793 2.744557 3.268674 1.098308 2.157747 2.162127 2.728840 2.717040 4.126718 4.516244 4.972842 5.346022 1.757586 0.000000 4.613201 5.119514 4.505660 3.124304 3.343180 2.721899 2.159362 1.096785 2.781628 2.160701 4.183752 4.153755 3.131081 5.157567 4.384654 2.510415 3.063187 0.000000 5.067886 4.756965 4.412906 4.321366 2.661089 3.376113 2.172104 1.095852 2.784485 2.139564 4.179949 3.618072 4.239569 4.204354 5.573674 3.081208 2.523912 1.765459 0.000000 2.457016 3.243883 2.583302 5.424098 2.063788 4.573520 2.172265 2.809797 1.096816 4.223903 2.134789 2.608671 5.152042 4.057834 5.972841 2.497166 3.076285 2.600848 3.149466 0.000000 6.549889 6.606540 6.670964 2.611854 5.010089 2.073345 3.469782 2.156496 4.691517 1.095393 5.949950 6.016365 2.632383 6.630340 4.071942 3.779638 3.729123 2.491871 2.447546 4.903157 0.000000 5.883035 5.559188 6.610958 3.859025 4.547637 2.052980 2.772698 2.169163 4.189950 1.095146 5.145368 5.797563 3.302765 6.393997 4.411751 3.125503 2.523722 3.074426 2.496738 4.760018 1.772412 0.000000 4.176255 2.956215 3.205496 6.608990 1.016337 5.241713 2.626183 3.049434 2.116260 4.236121 2.896854 2.074996 6.298505 2.498561 7.389119 3.664981 2.524219 3.674584 2.518822 2.946541 4.844163 4.171315 0.000000 5.316966 5.748075 7.198165 3.209162 5.434158 1.016013 3.005052 2.990115 4.467056 2.110549 5.103671 6.691170 2.079466 7.675616 2.506592 2.477095 3.103582 3.416815 3.928530 4.791633 2.933661 2.303380 5.401988 0.000000 6.189203 5.353571 2.538021 8.814400 3.319014 8.162538 5.701911 5.721817 4.597761 7.099628 5.249207 2.137311 8.890454 1.093544 10.088894 6.627365 5.973415 5.783715 4.986555 4.664717 7.358322 7.305090 3.551566 8.553548 0.000000 5.599686 4.191491 2.997457 8.976842 2.790562 7.870763 5.182387 5.538435 4.142135 6.820725 4.456010 2.133850 8.822271 1.093313 9.938583 6.134772 5.155479 5.899438 4.843648 4.596892 7.270141 6.789330 2.693396 8.074129 1.783800 0.000000 6.016013 4.915331 3.178932 7.814661 2.583073 6.972465 4.702859 4.561674 3.989945 5.767898 4.862978 2.147720 7.833210 1.093753 9.106060 5.750750 4.791529 4.875138 3.663014 4.350319 5.998655 5.825755 2.366109 7.363208 1.776087 1.785584 0.000000 0.981033 2.391020 4.677972 7.746642 4.259057 6.312156 4.017637 5.434909 3.257917 6.427136 1.949842 4.817976 7.030775 6.104099 7.238251 3.724340 4.274516 5.567610 5.946966 3.416947 7.407474 6.607677 4.839567 5.955149 6.786912 6.054688 6.687430 0.000000 7.144533 8.427391 8.886022 2.534917 7.841069 3.325401 5.649349 5.255997 6.718009 4.600687 7.453328 8.782239 2.137543 9.955890 1.093462 4.904627 6.244982 4.874551 6.248308 6.454596 4.742254 5.345308 8.135661 3.559075 10.594355 10.594341 9.720577 7.812237 0.000000 7.345463 8.243350 9.321399 3.009594 7.869077 2.779445 5.484085 5.170316 6.809773 4.130728 7.459878 8.999816 2.134447 10.059281 1.093371 4.784957 5.776773 5.159888 6.123775 6.833795 4.367417 4.550137 7.955903 2.703159 10.831546 10.579962 9.727454 7.946343 1.783479 0.000000 5.793334 6.995632 8.103756 3.170055 6.860600 2.596669 4.508425 4.549022 5.624726 3.997642 6.115487 7.930656 2.146346 9.148221 1.093836 3.600564 4.974992 4.419050 5.623822 5.541823 4.537256 4.554789 7.118891 2.371535 9.895459 9.642344 8.994615 6.366972 1.776437 1.785820 0.000000 0.8967671 0.2524619 0.2222746 -14.02640 -10.04096 -10.00080 -10.00048 -9.96136 -9.93879 -9.92103 -9.90561 -9.89736 -9.89522 -1.04516 -0.96773 -0.96598 -0.95801 -0.86635 -0.85962 -0.75119 -0.71287 -0.67967 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13229 0.85942 0.95300 0.86628 1.23889 1.03499 1.20192 0.47115 0.22332 0.41143 1.13248 0.85920 0.97540 0.83408 1.04205 1.27257 1.08387 0.30857 0.42219 0.28824 1.13246 0.85924 0.97210 0.84021 1.17859 1.16848 1.05762 0.40702 0.39787 0.22160 1.13246 0.85925 0.97197 0.83765 1.17576 1.11721 1.11247 0.41063 0.26533 0.35128 1.15912 0.83118 0.82277 0.69948 1.05760 1.08272 0.99187 0.24440 0.32856 0.15792 1.15914 0.83122 0.82600 0.67000 1.07419 0.99049 1.06439 0.29307 0.16964 0.25909 1.17424 0.81415 0.72455 0.63013 0.86574 0.90789 0.91061 0.12487 0.15264 0.17296 1.17425 0.81420 0.72743 0.59313 0.87674 0.87838 0.92707 0.05417 0.10829 0.19687 1.17424 0.81408 0.73401 0.57315 0.86160 0.81820 0.96677 0.01628 -0.00112 0.16460 1.17424 0.81426 0.73190 0.62337 0.86435 0.88721 0.91624 0.07647 0.17137 0.17884 1.17460 0.81378 0.81152 0.20845 0.78757 0.88000 0.79111 0.14930 0.11882 0.10809 1.17451 0.81420 0.79666 0.18960 0.81854 0.82332 0.86256 0.11743 0.10301 0.05947 1.17452 0.81424 0.79563 0.19595 0.81070 0.89199 0.79897 0.12503 0.06828 0.10289 1.17415 0.81427 0.72749 0.70806 0.92311 0.90632 0.93275 0.19768 0.18593 0.23770 1.17415 0.81428 0.72836 0.70102 0.92034 0.89516 0.94536 0.19231 0.16855 0.25437 0.51592 0.23855 0.51726 0.27129 0.51469 0.23656 0.51758 0.26545 0.50889 0.19215 0.51342 0.21946 0.52031 0.26677 0.49799 0.19018 0.50081 0.19039 0.50789 0.22945 0.50875 0.24085 0.51247 0.26772 0.47762 0.13963 0.50800 0.22797 0.50959 0.24775 0.51229 0.26845 -1.4210 -2.4675 -4.8584 5.6314 -104.0933 -81.9484 -95.6021 15.4449 1.8754 -9.7939 -10.2120 11.9329 -1.7208 15.4449 1.8754 -9.7939 11.1140 -41.1261 -7.2315 34.1419 -46.8001 -48.4101 -17.3593 -1.2139 6.0548 -12.5504 -4877.0655 -922.0416 -454.6203 234.2104 35.0900 -115.6609 -29.3678 -13.3819 5.7694 -969.0311 -950.6336 -277.3905 -110.7824 63.8167 -2.8419 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 0 200.1072999999999 AuxInfo=1/0/N:15,14,8,7,10,13,12,9,11,6,5,4,3,1,2/CRV:6.3,7.3,9.3,12.1,13.1,15.1/rA:31OO1O1O1NNCCCCC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5s7;s6s8;s1s2s9;s3s5;s4s6;s12;s13;s7;s7;s8;s8;s9;s10;s10;s5;s6;s14;s14;s14;s1;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.322779 0.000000 4.920375 4.749772 0.000000 7.282000 8.429753 6.556984 0.000000 3.657824 2.759107 2.325275 6.929900 0.000000 5.383458 6.459077 5.814043 2.330100 5.450656 0.000000 2.999570 3.463108 3.706783 4.993978 2.535952 3.111374 0.000000 4.380363 4.838388 3.420730 3.864212 3.097151 2.528853 1.543311 0.000000 2.415221 2.475888 2.833845 6.218936 1.466004 4.563007 1.563524 2.583579 0.000000 5.403082 5.985226 4.891765 2.862474 4.508903 1.473203 2.575607 1.546005 3.969558 0.000000 1.394244 1.252077 4.103996 7.356780 2.424396 5.459547 2.527400 3.913113 1.525777 5.102783 0.000000 4.713666 3.983450 1.268646 7.084227 1.390698 6.017360 3.488768 3.508402 2.492740 4.967386 3.613327 0.000000 6.414495 7.696025 6.544774 1.268111 6.569441 1.390414 4.340574 3.545960 5.670656 2.508853 6.621516 6.956443 0.000000 5.983971 4.777245 2.452925 8.250372 2.466470 7.261316 4.780782 4.738716 3.846671 6.060532 4.747391 1.524242 8.218556 0.000000 6.766486 8.355481 7.689441 2.450849 7.631776 2.468075 5.254569 4.783213 6.541272 3.862772 7.253342 8.126956 1.527710 9.472912 0.000000 2.604259 3.761668 4.451238 4.840059 3.450594 2.825040 1.107148 2.189511 2.168166 2.854934 2.687585 4.399239 3.979043 5.771831 4.608556 0.000000 3.416579 3.372715 4.423691 5.497714 2.789001 3.440581 1.109789 2.186915 2.190602 2.798517 2.772617 3.924517 4.796736 4.980413 5.705149 1.790215 0.000000 4.490373 5.267203 3.105465 3.625032 3.461759 2.783557 2.185509 1.105452 2.830250 2.180251 4.207294 3.585675 3.447520 4.933276 4.622646 2.531257 3.103286 0.000000 4.974448 4.960731 2.986828 4.505418 2.743234 3.451754 2.177187 1.106565 2.799306 2.162701 4.224372 2.909877 4.407302 3.914744 5.753767 3.098243 2.545409 1.773155 0.000000 2.621886 3.230512 2.383917 6.060962 2.082634 4.701848 2.178801 2.779071 1.106972 4.238115 2.166489 2.544495 5.603566 4.037650 6.427491 2.509297 3.091500 2.571509 3.083469 0.000000 6.366292 6.910482 5.107994 2.360880 5.125150 2.068332 3.521558 2.181454 4.759999 1.103891 6.025424 5.322590 2.529572 6.307964 4.040858 3.860941 3.798615 2.508550 2.467848 4.895959 0.000000 5.667865 5.944654 5.439963 3.680238 4.648999 2.115570 2.820218 2.188901 4.261909 1.108998 5.242650 5.266780 3.258752 6.196752 4.488197 3.210876 2.586907 3.099249 2.514876 4.776858 1.791841 0.000000 3.920132 2.399634 3.234732 7.681175 1.023434 6.047461 3.070620 3.817417 2.133506 5.081088 2.544578 2.101554 7.259829 2.615956 8.300872 3.972358 2.968342 4.351919 3.413684 2.952817 5.754160 5.013510 0.000000 4.862284 6.058705 6.171938 3.227844 5.503598 1.020552 2.995474 2.939970 4.461498 2.160125 5.089592 6.268681 2.083212 7.551123 2.583219 2.440311 3.208206 3.289382 3.933767 4.699165 2.989396 2.492250 6.008265 0.000000 6.783871 5.694522 2.783698 8.024951 3.176176 7.272033 5.156552 4.798769 4.493453 5.966073 5.576896 2.155169 8.144555 1.103865 9.496516 6.194468 5.335653 4.997605 3.826675 4.658165 6.032069 6.092956 3.396528 7.690535 0.000000 6.422871 5.245806 2.749042 9.020531 3.212119 8.121193 5.601232 5.594858 4.481623 6.984853 5.254492 2.152029 9.016966 1.103328 10.231474 6.515008 5.900978 5.632780 4.841009 4.484714 7.208604 7.205719 3.381511 8.407004 1.775483 0.000000 6.030736 4.452345 3.368036 8.791931 2.577265 7.583421 4.944826 5.125689 4.039465 6.367479 4.688908 2.210707 8.660512 1.103369 9.892505 5.958129 4.914418 5.513971 4.312101 4.481961 6.720078 6.323045 2.277768 7.775680 1.795145 1.797010 0.000000 0.995714 2.408383 5.781313 8.164956 4.379684 6.191799 3.873240 5.316021 3.285939 6.270616 1.967627 5.483474 7.234097 6.645372 7.471784 3.452154 4.113266 5.476694 5.887023 3.556981 7.270158 6.446235 4.464505 5.572534 7.511087 7.035110 6.580955 0.000000 6.924154 8.682860 7.728187 2.764002 7.926590 3.193560 5.674796 5.179895 6.789311 4.499856 7.512527 8.313308 2.155607 9.711187 1.103606 4.983715 6.289553 4.786773 6.161125 6.497706 4.605399 5.281855 8.678894 3.356364 9.757744 10.379003 10.223254 7.641969 0.000000 7.798833 9.320175 8.630195 2.760121 8.562802 3.197210 6.175799 5.625583 7.531875 4.507550 8.255198 9.048054 2.156187 10.340773 1.103569 5.584597 6.521156 5.536067 6.524469 7.467793 4.537868 5.000216 9.200071 3.358066 10.293008 11.136278 10.742633 8.479344 1.776165 0.000000 6.199944 7.858978 7.833577 3.369621 7.495747 2.581025 5.016901 4.874935 6.303456 4.053908 6.800999 8.158914 2.216212 9.533245 1.104189 4.220675 5.380413 4.838018 5.913086 6.282735 4.499098 4.535277 8.084347 2.244869 9.665974 10.301745 9.861651 6.805674 1.795937 1.796444 0.000000 0.7786691 0.2602860 0.2113232 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= 176 176 177 177 178 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 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 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 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 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= 7503 NPrTT= 38038 LenC2= 6642 LenP2D= 21567. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 2.09D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 177 177 177 177 177 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -761.594979440409 -761.431862953968 0.163116486441 -761.891580727375 -0.459717773407 -761.905152424818 -0.013571697443 -762.032979929803 -0.127827504985 -762.045180595098 -0.012200665295 -762.045928419951 -0.000747824852 -762.046115153201 -0.000186733251 -762.046122663786 -0.000007510584 -762.046073799023 0.000048864763 -762.046072986905 0.000000812118 -762.046074166512 -0.000001179607 -762.046074178894 -0.000000012382 -762.046074190524 -0.000000011630 -762.046074191038 -0.000000000514 -762.046074191218 -0.000000000180 -762.046074191248 -0.000000000030 -762.046074191 17 7.595245096190e+02 -3.812004329033e+03 1.275918592976e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 402653184 MDV= 263863486 LenX= 263863486 LenY= 263829921 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.59081731e-01 -9.70799504e-01 -1.91144987e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.014221918 -0.007141901 0.023652947 0.024417314 -0.008752324 -0.032158242 0.000655177 -0.019471208 0.049418592 0.001804354 0.049873274 0.019655767 -0.002642027 0.012863365 0.000012217 -0.012230283 -0.005313346 0.002757770 -0.001265750 0.002113772 -0.001319472 0.004432878 -0.000858909 0.000316664 0.006039207 -0.003229471 0.006394406 0.003508432 0.008991030 -0.001631280 -0.015069206 0.007150209 0.010743131 -0.002378247 0.014040682 -0.041167569 0.001958022 -0.040078541 -0.018994191 0.002119762 0.007392316 -0.002125132 -0.002906410 -0.006834073 0.004170362 -0.003094774 -0.003245419 0.003631346 0.002823637 -0.001977700 -0.008135232 -0.002369754 0.002590455 0.005076936 0.005260361 0.005141269 -0.001075672 -0.001183563 -0.000260719 0.005005469 -0.003460387 0.004915328 0.001170147 0.003294456 0.001623413 -0.008272405 0.001208358 0.000452773 -0.003562258 -0.002177148 -0.003861962 0.000460426 0.003020118 0.001042135 0.002354829 0.005768652 -0.001135308 -0.005707003 -0.001761953 0.005268891 -0.006338732 0.005867852 -0.010122564 -0.002382698 -0.002691576 0.000874946 0.002671510 -0.006252919 -0.003644981 -0.004120443 0.001527337 -0.008405431 -0.000502191 0.049873274 0.012280590 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -762.064130467933 -762.064245010928 -0.000114542996 -762.064352542107 -0.000107531179 -762.064348697637 0.000003844470 -762.064353151925 -0.000004454288 -762.064353199199 -0.000000047275 -762.064353240100 -0.000000040901 -762.064353240503 -0.000000000402 -762.064353240817 -0.000000000315 -762.064353240853 -0.000000000035 -762.064353240868 -0.000000000015 -762.064353241 11 7.585338017369e+02 -3.779472392839e+03 1.260367430801e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 402653184 MDV= 263863486 LenX= 263863486 LenY= 263829921 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= 16653 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.834856 -18.791931 -18.735798 -18.723951 -14.036196 -14.025492 -10.060503 -10.008992 -9.997892 -9.971855 -9.932976 -9.919867 -9.907387 -9.901451 -9.900866 -1.042018 -0.962579 -0.950601 -0.938065 -0.857402 -0.840034 -0.742447 -0.702884 -0.673579 -0.661264 -0.618377 -0.578642 -0.551318 -0.544026 -0.527178 -0.479312 -0.462046 -0.448319 -0.438663 -0.423835 -0.422976 -0.418099 -0.405669 -0.399230 -0.392088 -0.378176 -0.370599 -0.362857 -0.354902 -0.349662 -0.341363 -0.336891 -0.334205 -0.316253 -0.308046 -0.305389 -0.300407 -0.297672 -0.258701 -0.227752 -0.213469 -0.207251 -0.196443 -0.074562 -0.028515 -0.015487 0.016379 0.042970 0.054640 0.083789 0.094171 0.097217 0.109024 0.116318 0.123427 0.124422 0.129606 0.134895 0.142638 0.146529 0.151500 0.158326 0.164923 0.167361 0.168977 0.179388 0.180305 0.193896 0.206544 0.210126 0.218158 0.233610 0.244125 0.249424 0.254193 0.257470 0.262929 0.265409 0.275181 0.292631 0.299901 0.304091 0.320628 0.333240 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2.994842 2.737631 2.839002 2.738888 2.839447 2.993197 2.959930 2.746099 2.978697 2.773651 2.835565 2.811678 2.583422 2.560354 2.777047 2.741769 2.730057 2.687004 2.737861 2.701618 2.655961 2.653868 2.680902 3.105120 2.907041 2.832878 3.497753 3.525832 4.887952 5.110793 5.108110 5.106605 57.406779 57.407244 57.405480 57.411450 57.404402 57.386495 57.385381 57.387953 57.376293 80.074427 80.074419 105.853895 105.842877 105.847061 105.845506 7.585338017369D+02 PT5185.600S 2017-05-31T02:45:16.000+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 O O N N C C C C C C C C C H H H H H H H H H H H H H H H H -0.392700 -0.218666 -0.235197 -0.233999 -0.375619 -0.337224 -0.477778 -0.350534 -0.121804 -0.438242 0.156756 0.240692 0.221795 -0.807455 -0.793916 0.245531 0.211451 0.248748 0.216976 0.298961 0.267111 0.212922 0.311832 0.308803 0.262660 0.250399 0.219805 0.382751 0.264022 0.242662 0.219259 0.00000 -14.02549 -10.06050 -10.00899 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162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.83486 -18.79193 -18.73580 -18.72395 -14.03620 -14.02549 -10.06050 -10.00899 -9.99789 -9.97185 -9.93298 -9.91987 -9.90739 -9.90145 -9.90087 -1.04202 -0.96258 -0.95060 -0.93807 -0.85740 -0.84003 -0.74245 -0.70288 -0.67358 -0.66126 -0.61838 -0.57864 -0.55132 -0.54403 -0.52718 -0.47931 -0.46205 -0.44832 -0.43866 -0.42383 -0.42298 -0.41810 -0.40567 -0.39923 -0.39209 -0.37818 -0.37060 -0.36286 -0.35490 -0.34966 -0.34136 -0.33689 -0.33421 -0.31625 -0.30805 -0.30539 -0.30041 -0.29767 -0.25870 -0.22775 -0.21347 -0.20725 -0.19644 -0.07456 -0.02852 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13236 0.85937 0.95497 0.88673 1.21896 0.99860 1.22904 0.45457 0.20683 0.46478 1.13254 0.85916 0.97748 0.85185 1.04085 1.29611 1.03724 0.27609 0.44444 0.31872 1.13252 0.85920 0.97144 0.86656 1.12349 1.22227 1.03254 0.37117 0.43503 0.25928 1.13252 0.85922 0.97263 0.85784 1.21801 1.06071 1.09988 0.43252 0.24501 0.39344 1.15918 0.83113 0.82558 0.71261 1.06743 1.00671 1.03444 0.32902 0.19797 0.23662 1.15920 0.83118 0.82866 0.68776 1.02385 0.97489 1.10330 0.23641 0.16661 0.35469 1.17432 0.81419 0.72673 0.62721 0.83964 0.90613 0.90555 0.07928 0.14291 0.17066 1.17428 0.81422 0.72548 0.61590 0.86631 0.87561 0.92304 0.04037 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-0.406208 -0.234478 -0.273480 -0.271766 -0.400691 -0.366546 -0.386626 -0.329707 -0.128958 -0.407845 0.135857 0.256889 0.255558 -0.770702 -0.768067 0.223319 0.199828 0.236676 0.219033 0.295871 0.266554 0.208607 0.323134 0.295069 0.254499 0.256105 0.215526 0.388000 0.255050 0.253989 0.205512 0.00000 6.47993036e-01 -1.80987163e+00 -1.50433039e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6470 -4.6002 -3.8236 6.2044 -97.0210 -85.5635 -94.2032 18.1534 2.0015 -9.8053 -4.7584 6.6991 -1.9406 18.1534 2.0015 -9.8053 76.1933 -65.2215 17.0325 42.3450 -48.3427 -8.1221 -0.8301 -9.2570 -4.0172 -11.0839 -4792.7426 -1133.3060 -368.6945 452.4517 209.0684 -43.6597 -83.1012 105.0624 -66.8229 -1082.8735 -878.8861 -334.3151 -130.6961 75.4399 8.0742 0 -762.0643532 2.813E-9 6.529E-6 -3.5377718,4.9805904,-1.4428186,13.4965917,1.4880377,-7.2900265 C01 [X(C9H16N2O4)] 0.647993 -1.8098716 -1.5043304 @ 0.000003495 0.000014658 -0.000004953 0.000020891 0.000002645 -0.000014320 -0.000010027 -0.000005071 0.000007734 0.000002999 0.000001562 -0.000006173 -0.000005712 -0.000003109 -0.000003602 0.000005256 -0.000002767 -0.000012678 0.000003056 0.000006731 -0.000001257 0.000003822 -0.000010059 0.000006684 0.000000947 -0.000001789 0.000001744 -0.000011578 -0.000002993 0.000004160 -0.000025772 -0.000008526 0.000023800 0.000002255 0.000007416 0.000000838 -0.000002111 -0.000004146 -0.000001293 0.000001719 0.000013419 0.000012727 -0.000004487 -0.000000975 -0.000001910 -0.000001087 -0.000002987 -0.000001484 -0.000000520 -0.000000221 0.000001103 0.000001117 0.000000531 -0.000001347 -0.000001951 0.000001366 -0.000002593 -0.000000156 -0.000001593 0.000002298 0.000003282 0.000005431 -0.000003161 0.000000567 0.000005703 -0.000001444 0.000006799 -0.000003713 0.000004849 0.000003756 0.000000562 0.000004246 0.000000550 -0.000001007 0.000004050 0.000002354 -0.000003081 -0.000000753 -0.000001839 -0.000001601 0.000001449 0.000002613 0.000003812 -0.000002590 0.000001078 -0.000003324 -0.000006119 0.000000449 -0.000003627 -0.000004169 -0.000001766 -0.000003247 -0.000005836 200.1072999999999 AuxInfo=1/0/N:15,14,8,7,10,13,12,9,11,6,5,4,3,1,2/CRV:6.3,7.3,9.3,12.1,13.1,15.1/rA:31OO1O1O1NNCCCCC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5s7;s6s8;s1s2s9;s3s5;s4s6;s12;s13;s7;s7;s8;s8;s9;s10;s10;s5;s6;s14;s14;s14;s1;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000065977 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C9H16N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 200.1072999999999 0 1 AuxInfo=1/0/N:15,14,8,7,10,13,12,9,11,6,5,4,3,1,2/CRV:6.3,7.3,9.3,12.1,13.1,15.1/rA:31OO1O1O1NNCCCCC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5s7;s6s8;s1s2s9;s3s5;s4s6;s12;s13;s7;s7;s8;s8;s9;s10;s10;s5;s6;s14;s14;s14;s1;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14637.inp" -scrdir="/scratch/" chk=000065977-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 000065977 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 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000188 0.000051 0.101800 0.031079 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.045719e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 998.5067992699 182 424 182 58 58 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 0 200.1072999999999 AuxInfo=1/0/N:15,14,8,7,10,13,12,9,11,6,5,4,3,1,2/CRV:6.3,7.3,9.3,12.1,13.1,15.1/rA:31OO1O1O1NNCCCCC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5s7;s6s8;s1s2s9;s3s5;s4s6;s12;s13;s7;s7;s8;s8;s9;s10;s10;s5;s6;s14;s14;s14;s1;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.322779 0.000000 4.920375 4.749771 0.000000 7.282000 8.429753 6.556984 0.000000 3.657824 2.759107 2.325275 6.929900 0.000000 5.383457 6.459077 5.814042 2.330100 5.450655 0.000000 2.999570 3.463107 3.706783 4.993978 2.535953 3.111374 0.000000 4.380363 4.838388 3.420730 3.864212 3.097151 2.528852 1.543311 0.000000 2.415221 2.475888 2.833845 6.218937 1.466004 4.563007 1.563524 2.583580 0.000000 5.403081 5.985225 4.891764 2.862474 4.508902 1.473203 2.575607 1.546005 3.969558 0.000000 1.394244 1.252077 4.103996 7.356781 2.424396 5.459547 2.527400 3.913113 1.525777 5.102783 0.000000 4.713666 3.983450 1.268647 7.084227 1.390698 6.017360 3.488768 3.508402 2.492739 4.967386 3.613327 0.000000 6.414494 7.696024 6.544773 1.268111 6.569441 1.390414 4.340573 3.545959 5.670656 2.508853 6.621516 6.956443 0.000000 5.983971 4.777245 2.452926 8.250372 2.466469 7.261316 4.780783 4.738717 3.846671 6.060532 4.747391 1.524242 8.218556 0.000000 6.766486 8.355481 7.689441 2.450849 7.631776 2.468075 5.254569 4.783213 6.541272 3.862772 7.253342 8.126956 1.527710 9.472912 0.000000 2.604259 3.761668 4.451237 4.840059 3.450594 2.825040 1.107148 2.189511 2.168167 2.854933 2.687586 4.399239 3.979042 5.771831 4.608555 0.000000 3.416579 3.372715 4.423692 5.497714 2.789002 3.440581 1.109789 2.186915 2.190603 2.798516 2.772618 3.924518 4.796735 4.980414 5.705148 1.790214 0.000000 4.490373 5.267202 3.105464 3.625033 3.461759 2.783556 2.185509 1.105452 2.830250 2.180251 4.207294 3.585675 3.447520 4.933276 4.622646 2.531256 3.103286 0.000000 4.974448 4.960731 2.986828 4.505417 2.743234 3.451754 2.177188 1.106564 2.799307 2.162700 4.224373 2.909877 4.407301 3.914744 5.753766 3.098243 2.545410 1.773155 0.000000 2.621886 3.230511 2.383916 6.060962 2.082633 4.701847 2.178801 2.779070 1.106971 4.238114 2.166489 2.544495 5.603566 4.037650 6.427491 2.509297 3.091500 2.571508 3.083469 0.000000 6.366292 6.910482 5.107994 2.360880 5.125150 2.068331 3.521558 2.181454 4.759999 1.103891 6.025425 5.322591 2.529572 6.307965 4.040857 3.860940 3.798615 2.508551 2.467848 4.895959 0.000000 5.667865 5.944654 5.439963 3.680238 4.648999 2.115570 2.820219 2.188901 4.261909 1.108998 5.242651 5.266780 3.258752 6.196752 4.488197 3.210876 2.586906 3.099250 2.514876 4.776858 1.791841 0.000000 3.920132 2.399634 3.234732 7.681175 1.023434 6.047460 3.070621 3.817417 2.133506 5.081088 2.544578 2.101554 7.259829 2.615955 8.300872 3.972358 2.968343 4.351919 3.413685 2.952817 5.754160 5.013510 0.000000 4.862284 6.058704 6.171937 3.227844 5.503598 1.020553 2.995473 2.939970 4.461498 2.160125 5.089592 6.268681 2.083212 7.551123 2.583219 2.440311 3.208206 3.289382 3.933767 4.699164 2.989396 2.492251 6.008265 0.000000 6.783871 5.694521 2.783698 8.024951 3.176175 7.272032 5.156552 4.798768 4.493453 5.966072 5.576896 2.155169 8.144555 1.103866 9.496516 6.194467 5.335653 4.997605 3.826675 4.658165 6.032069 6.092955 3.396528 7.690534 0.000000 6.422872 5.245806 2.749043 9.020531 3.212119 8.121193 5.601233 5.594858 4.481623 6.984852 5.254493 2.152029 9.016966 1.103328 10.231474 6.515008 5.900979 5.632780 4.841010 4.484714 7.208605 7.205719 3.381512 8.407004 1.775483 0.000000 6.030736 4.452345 3.368036 8.791931 2.577265 7.583421 4.944826 5.125689 4.039465 6.367479 4.688907 2.210707 8.660512 1.103369 9.892505 5.958129 4.914419 5.513971 4.312102 4.481960 6.720078 6.323045 2.277768 7.775680 1.795145 1.797010 0.000000 0.995714 2.408383 5.781313 8.164956 4.379685 6.191800 3.873240 5.316021 3.285939 6.270616 1.967627 5.483474 7.234097 6.645372 7.471785 3.452154 4.113266 5.476694 5.887023 3.556981 7.270158 6.446236 4.464505 5.572534 7.511087 7.035111 6.580955 0.000000 6.924154 8.682860 7.728188 2.764002 7.926591 3.193561 5.674796 5.179895 6.789312 4.499856 7.512527 8.313308 2.155607 9.711188 1.103606 4.983715 6.289553 4.786774 6.161125 6.497706 4.605399 5.281856 8.678895 3.356365 9.757744 10.379004 10.223255 7.641969 0.000000 7.798832 9.320175 8.630195 2.760120 8.562802 3.197210 6.175799 5.625583 7.531874 4.507550 8.255198 9.048054 2.156187 10.340773 1.103569 5.584597 6.521155 5.536066 6.524468 7.467793 4.537867 5.000216 9.200071 3.358066 10.293008 11.136277 10.742633 8.479344 1.776164 0.000000 6.199944 7.858978 7.833577 3.369622 7.495747 2.581026 5.016901 4.874935 6.303456 4.053909 6.800999 8.158914 2.216212 9.533246 1.104189 4.220675 5.380413 4.838019 5.913086 6.282735 4.499098 4.535278 8.084347 2.244869 9.665974 10.301746 9.861651 6.805675 1.795936 1.796444 0.000000 C9H16N2O4 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 0 200.1072999999999 AuxInfo=1/0/N:15,14,8,7,10,13,12,9,11,6,5,4,3,1,2/CRV:6.3,7.3,9.3,12.1,13.1,15.1/rA:31OO1O1O1NNCCCCC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5s7;s6s8;s1s2s9;s3s5;s4s6;s12;s13;s7;s7;s8;s8;s9;s10;s10;s5;s6;s14;s14;s14;s1;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7786691 0.2602860 0.2113232 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= 7503 NPrTT= 38038 LenC2= 6642 LenP2D= 21567. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 2.09D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 178 178 178 179 179 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -761.613978982903 -761.596312302386 0.017666680517 -758.955409875205 2.640902427182 -761.712312924796 -2.756903049591 -761.989682922132 -0.277369997336 -761.995335887868 -0.005652965736 -762.063112066178 -0.067776178310 -762.064133702755 -0.001021636577 -762.064250354897 -0.000116652143 -762.064287651323 -0.000037296426 -762.064294751796 -0.000007100473 -762.064252503221 0.000042248575 -762.064121648611 0.000130854610 -762.064263794676 -0.000142146065 -762.064271503111 -0.000007708435 -762.064271540694 -0.000000037582 -762.064271576587 -0.000000035893 -762.064271580098 -0.000000003511 -762.064271580632 -0.000000000534 -762.064271580669 -0.000000000036 -762.064271580665 0.000000000004 -762.064271581 21 7.585341313434e+02 -3.779472780406e+03 1.260367578212e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854155. IVT= 120472 IEndB= 120472 NGot= 402653184 MDV= 263863182 LenX= 263863182 LenY= 263829617 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= 16653 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= 402652688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141742853. 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= 16653 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= 7.49D-15 1.04D-09 XBig12= 1.52D+02 4.88D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 7.49D-15 1.04D-09 XBig12= 7.44D+01 3.02D+00. 93 vectors produced by pass 2 Test12= 7.49D-15 1.04D-09 XBig12= 9.60D-02 3.91D-02. 93 vectors produced by pass 3 Test12= 7.49D-15 1.04D-09 XBig12= 5.51D-05 6.62D-04. 53 vectors produced by pass 4 Test12= 7.49D-15 1.04D-09 XBig12= 3.39D-09 5.48D-06. 5 vectors produced by pass 5 Test12= 7.49D-15 1.04D-09 XBig12= 2.57D-13 4.38D-08. 1 vectors produced by pass 6 Test12= 7.49D-15 1.04D-09 XBig12= 1.25D-16 1.18D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 431 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 144.925 4.205 131.624 15.551 -2.759 97.962 210.061 -10.409 221.036 48.781 -25.795 189.204 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1495.500S 2017-05-31T02:52:28.000+02:00 -18.83486 -18.79193 -18.73580 -18.72395 -14.03620 -14.02550 -10.06050 -10.00899 -9.99790 -9.97184 -9.93296 -9.91984 -9.90739 -9.90145 -9.90085 -1.04202 -0.96258 -0.95060 -0.93807 -0.85740 -0.84003 -0.74243 -0.70288 -0.67358 -0.66126 -0.61838 -0.57864 -0.55132 -0.54403 -0.52718 -0.47931 -0.46204 -0.44832 -0.43865 -0.42383 -0.42297 -0.41810 -0.40567 -0.39923 -0.39209 -0.37817 -0.37059 -0.36286 -0.35490 -0.34966 -0.34136 -0.33689 -0.33421 -0.31625 -0.30804 -0.30539 -0.30041 -0.29767 -0.25870 -0.22775 -0.21347 -0.20725 -0.19644 -0.07456 -0.02852 -0.01548 0.01638 0.04297 0.05465 0.08381 0.09417 0.09722 0.10903 0.11634 0.12343 0.12443 0.12961 0.13490 0.14263 0.14653 0.15152 0.15833 0.16492 0.16737 0.16898 0.17939 0.18030 0.19391 0.20654 0.21014 0.21817 0.23361 0.24412 0.24944 0.25421 0.25749 0.26293 0.26541 0.27517 0.29259 0.29989 0.30410 0.32063 0.33324 0.33682 0.34980 0.35581 0.37369 0.38174 0.38205 0.39962 0.40554 0.42560 0.44249 0.45091 0.45721 0.46117 0.49241 0.49612 0.50639 0.53081 0.56490 0.57578 0.58097 0.59431 0.60965 0.62192 0.63765 0.64349 0.64856 0.67946 0.70149 0.71447 0.74978 0.77245 0.78536 0.79694 0.80862 0.82203 0.82966 0.83921 0.85635 0.87728 0.88021 0.89619 0.93215 0.94068 0.95648 0.99333 0.99446 1.01350 1.02467 1.05923 1.06035 1.07194 1.09342 1.10486 1.10966 1.12940 1.15693 1.16650 1.20100 1.24169 1.26949 1.29962 1.41266 1.42472 1.44734 1.57899 1.65406 1.67441 1.70447 22.37271 22.39188 22.40358 22.52810 22.58680 22.60361 22.60647 22.63289 22.66042 31.46506 31.47742 41.43675 41.50237 41.54993 41.55881 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 O O N N C C C C C C C C C H H H H H H H H H H H H H H H H -0.406216 -0.234459 -0.273493 -0.271700 -0.400755 -0.366521 -0.386501 -0.329824 -0.128690 -0.407672 0.135805 0.256886 0.255380 -0.770794 -0.768026 0.223279 0.199761 0.236670 0.219024 0.295811 0.266544 0.208565 0.323152 0.295061 0.254527 0.256128 0.215545 0.388001 0.255038 0.253965 0.205513 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 O O O N N C C C C C C C C C -0.018215 -0.234459 -0.273493 -0.271700 -0.077602 -0.071461 0.036539 0.125869 0.167121 0.067436 0.135805 0.256886 0.255380 -0.044595 -0.053511 0.00000 -7.57583094e-01 1.93089555e+00 -1.28715867e+00 1.44925199e+02 4.20462485e+00 1.31623850e+02 1.55509130e+01 -2.75937904e+00 9.79617964e+01 -16.5023 -4.8080 0.0004 0.0007 0.0008 4.0524 10.9333 18.5328 39.3983 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 10.7621 17.2482 39.3643 49.1255 59.4448 69.5044 72.5302 83.4291 100.8999 119.7102 138.8568 169.1875 216.8031 242.6219 295.0552 312.3099 343.0581 391.6709 430.4985 471.1430 502.9124 540.2250 567.0040 590.5313 593.8571 597.5895 605.8081 609.7500 615.4679 696.1809 743.3521 831.4615 863.6017 905.3499 932.0311 958.5647 972.0895 993.6485 998.2444 1040.1325 1042.0035 1058.5637 1087.1664 1089.8271 1106.2700 1137.2886 1188.3074 1219.5379 1240.7186 1255.3140 1263.3685 1282.1848 1306.1085 1322.0931 1338.1280 1352.3024 1364.0154 1386.2172 1390.5252 1448.0957 1449.6561 1450.6454 1456.6485 1463.1355 1467.5913 1468.0339 1482.5923 1486.9930 1615.6865 1624.5581 1652.1224 2968.1475 2977.2189 2994.7702 2998.7779 3003.2465 3017.7562 3036.0663 3069.0199 3074.6443 3096.4512 3098.1256 3099.4894 3104.3965 3515.6928 3529.1717 3559.7847 4.8340 4.1966 4.5515 5.3910 7.0292 1.6772 1.4809 1.3524 3.8713 3.7807 2.1314 4.1018 4.6686 4.2557 2.5688 3.8225 4.1403 3.2428 2.8854 2.2234 2.9926 1.4635 1.8244 3.1867 3.1535 1.4846 2.3034 2.2284 3.1056 3.4971 1.4280 2.0159 5.1121 2.9118 2.4930 2.6834 2.5151 1.7824 1.8081 1.6494 1.6479 2.4312 2.7195 2.5068 3.6133 2.4368 1.4370 1.2613 1.6365 1.8131 1.5732 1.2890 1.2274 1.2594 2.2498 1.4394 1.3201 1.2288 1.2271 1.0964 1.0477 1.0569 1.1432 1.1683 1.1014 1.0869 1.6866 1.8116 6.5665 6.3333 8.4425 1.0608 1.0666 1.0362 1.0361 1.0610 1.0838 1.0979 1.0975 1.1012 1.1004 1.0985 1.0980 1.1004 1.0642 1.0775 1.0775 0.0003 0.0007 0.0042 0.0077 0.0146 0.0048 0.0046 0.0055 0.0232 0.0319 0.0242 0.0692 0.1293 0.1476 0.1318 0.2197 0.2871 0.2931 0.3151 0.2908 0.4459 0.2516 0.3456 0.6548 0.6552 0.3124 0.4981 0.4881 0.6931 0.9986 0.4649 0.8211 2.2463 1.4062 1.2760 1.4527 1.4003 1.0369 1.0616 1.0513 1.0542 1.6051 1.8938 1.7542 2.6054 1.8570 1.1956 1.1053 1.4843 1.6834 1.4794 1.2486 1.2337 1.2970 2.3735 1.5509 1.4470 1.3912 1.3980 1.3546 1.2972 1.3104 1.4291 1.4735 1.3977 1.3801 2.1843 2.3602 10.0994 9.8480 13.5771 5.5063 5.5703 5.4753 5.4895 5.6381 5.8152 5.9625 6.0904 6.1337 6.2161 6.2123 6.2149 6.2480 7.7498 7.9070 8.0450 7.7311 0.3354 4.2506 1.3760 8.5014 0.7043 8.2804 0.3722 6.2338 5.2198 1.1869 9.1476 3.1362 0.3066 7.8496 2.0414 1.8410 15.3690 8.0126 20.1666 34.4010 144.0970 12.2749 22.8069 11.8462 136.4754 29.7517 4.5570 33.0539 40.7239 20.5685 11.0658 4.5002 7.4086 5.7157 4.7370 8.2829 10.7107 2.2465 14.2766 18.1818 212.4739 14.2028 6.5765 12.7083 10.7293 5.3379 15.0593 28.6440 53.4910 81.4856 21.2700 34.2762 14.6687 132.8462 2.9193 1.1044 61.1928 64.7140 9.0141 26.0023 13.3045 56.4806 98.4492 51.9565 9.0611 160.2950 140.2916 192.9001 220.1625 178.6155 22.4281 49.2784 13.1840 9.5337 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