Gaussian 09 GINC-KIMIK2079 CBGUSER 000211836 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 298.04799999999983 0 1 AuxInfo=1/0/N:18,17,13,14,11,12,15,7,8,16,10,6,9,1,5,4,3,2/E:(3,4)(5,6)/CRV:1.2,2.2,3.3,4.3,5.3,6.3,10.3,11.3,13.3,16.1/rA:30BrOOO1NCCCC3C3C3C3C3C3CC3C2C2HHHHHHHHHHHH/rB:;;;;s2;s5s6;s3s6;s2s4s5;s5;s10;s10;s11;s12;s3;s1s13s14;s15;s17;s6;s7;s7;s8;s8;s11;s12;s13;s14;s15;s15;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1419.inp" -scrdir="/scratch/" chk=000211836.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000211836 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 79 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 14 15 15 15 17 18 16 6 9 8 15 9 7 9 10 7 8 19 20 21 22 23 11 12 13 24 14 25 16 26 16 27 17 28 29 18 30 1.9074 1.4655 1.3951 1.445 1.4583 1.201 1.491 1.4166 1.425 1.5443 1.5347 1.1095 1.1107 1.115 1.1051 1.1041 1.4113 1.4097 1.3927 1.0961 1.3965 1.0871 1.399 1.0928 1.3958 1.0922 1.4432 1.1108 1.1106 1.2047 1.0342 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 8 7 7 9 2 2 2 7 7 8 5 5 5 6 6 20 3 3 3 6 6 22 2 2 4 5 5 11 10 10 13 10 10 14 11 11 16 12 12 16 3 3 3 17 17 28 1 1 13 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 9 15 9 10 10 7 8 19 8 19 19 6 20 21 20 21 21 6 22 23 22 23 23 4 5 5 11 12 12 13 24 24 14 25 25 16 26 26 16 27 27 17 28 29 28 29 29 13 14 14 111.3884 112.9825 111.1791 122.609 126.2119 105.5587 105.6974 105.1045 113.7001 113.4135 112.3997 103.172 110.8795 111.5449 111.9031 111.6223 107.7504 102.9682 109.8455 110.6668 112.0431 111.5352 109.6283 120.8589 108.4283 130.7118 119.9499 119.8963 120.1538 119.761 120.714 119.525 119.6261 121.4919 118.882 119.6403 119.6629 120.6968 119.7059 119.5831 120.711 104.9004 108.662 108.9879 111.9844 111.9506 110.144 119.4353 119.4517 121.113 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A51 A52 A53 A54 15 17 15 17 17 18 17 18 18 30 18 30 1 1 1 1 -1 -1 -2 -2 179.8768 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.3252 179.8618 180.2587 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 9 9 9 6 6 15 15 15 8 8 8 9 9 9 10 10 10 7 7 10 10 7 7 9 9 2 2 2 8 8 8 19 19 19 2 2 2 7 7 7 19 19 19 5 5 12 12 5 5 11 11 10 10 24 24 10 10 25 25 11 11 26 26 12 12 27 27 2 2 2 2 2 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 6 6 6 9 9 8 8 8 15 15 15 7 7 7 7 7 7 9 9 9 9 10 10 10 10 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 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 7 8 19 4 5 6 22 23 17 28 29 6 20 21 6 20 21 2 4 2 4 11 12 11 12 5 20 21 5 20 21 5 20 21 3 22 23 3 22 23 3 22 23 13 24 13 24 14 25 14 25 16 26 16 26 16 27 16 27 1 14 1 14 1 13 1 13 5.1298 -115.6441 125.288 177.2553 -3.069 174.3027 -66.1886 54.9981 177.5554 -62.5276 57.5136 3.4175 -116.5373 123.3693 -176.6084 63.4368 -56.6566 -0.4201 179.2126 179.6069 -0.7604 -179.5494 0.4164 0.4207 -179.6135 -4.9602 114.2888 -124.8588 110.4399 -130.3111 -9.4586 -119.5002 -0.2512 120.6012 170.666 52.691 -70.634 55.3476 -62.6274 174.0476 -75.2172 166.8079 43.4829 179.9997 0.074 0.034 -179.8917 179.9955 0.0541 -0.0387 -179.9802 -0.0015 -179.9837 179.9251 -0.057 0.011 -179.988 179.954 -0.045 179.9819 -0.0266 -0.0361 179.9554 -179.9867 0.0218 0.0122 -179.9792 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 180 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 30 30 30 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= 8646 NPrTT= 44059 LenC2= 7642 LenP2D= 24886. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 205 RedAO= T EigKep= 6.20D-04 NBF= 205 NBsUse= 205 1.00D-06 EigRej= -1.00D+00 NBFU= 205 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00109 0.00272 0.00576 0.00920 0.01023 0.01253 0.01329 0.01797 0.01973 0.02041 0.02063 0.02108 0.02122 0.02134 0.02140 0.02151 0.02916 0.03388 0.03819 0.03961 0.04753 0.05190 0.05643 0.05881 0.05979 0.07163 0.07685 0.08115 0.08321 0.09164 0.10436 0.10588 0.10732 0.13254 0.15779 0.15952 0.15998 0.16004 0.16030 0.16049 0.16116 0.18058 0.19490 0.21572 0.22063 0.22355 0.23206 0.24168 0.24412 0.24750 0.25000 0.25064 0.27215 0.28283 0.29611 0.31673 0.32181 0.32514 0.32521 0.32546 0.32650 0.33127 0.33244 0.34044 0.34503 0.34583 0.34909 0.35115 0.37779 0.38723 0.39110 0.40452 0.40912 0.41605 0.42073 0.43241 0.43813 0.44561 0.45909 0.46160 0.47445 0.59787 0.93320 1.04198 RFO step: Lambda=-1.14300253D-07. 1 2 3 0.00233779 0.00000508 0.00000000 0.00000273 0.00000227 0.00000227 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 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 3.71127 2.81334 2.68909 2.77372 2.79383 2.35077 2.79594 2.65550 2.69351 2.92858 2.89865 2.07938 2.08972 2.08450 2.10246 2.09670 2.68918 2.68691 2.66323 2.06279 2.66607 2.06628 2.66423 2.06686 2.66025 2.06662 2.77062 2.10108 2.10179 2.32769 2.03204 1.90692 1.94992 1.95482 2.12970 2.19460 1.83111 1.88591 1.88005 1.98145 1.96066 1.91848 1.79140 1.93274 1.95751 1.95641 1.92581 1.89917 1.83659 1.93922 1.94465 1.92986 1.91438 1.89881 2.13014 1.89134 2.26168 2.12461 2.08036 2.07821 2.09717 2.09232 2.09365 2.10624 2.11276 2.06417 2.09261 2.08670 2.10387 2.08365 2.09261 2.10693 1.91034 1.91302 1.91531 1.92095 1.92011 1.88396 2.08828 2.08642 2.10848 3.16325 3.13762 3.17103 3.13404 0.26691 -1.85232 2.35900 3.01254 -0.13577 3.10107 -1.09293 1.02754 3.12584 -1.04900 1.01709 0.22045 -1.87058 2.28731 -3.01281 1.17935 -0.94595 -0.06247 3.07173 -3.10830 0.02590 3.13977 0.00108 -0.10657 3.03792 -0.28463 1.78988 -2.37367 1.77070 -2.43798 -0.31834 -2.32213 -0.24763 1.87201 -3.11001 1.07779 -1.01632 1.14990 -0.94549 -3.03959 -1.06277 3.12502 1.03092 -3.13546 0.01607 0.00324 -3.12842 3.13515 -0.01175 -0.00362 3.13267 -0.00005 -3.14084 3.13160 -0.00919 0.00079 3.14046 -3.13564 0.00402 -3.14083 -0.00285 -0.00005 3.13793 3.14046 0.00248 0.00081 -3.13717 -0.00001 0.00003 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00007 0.00003 0.00003 -0.00006 0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00004 -0.00004 0.00000 0.00001 -0.00001 0.00000 -0.00003 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00011 -0.00008 0.00001 0.00006 0.00003 -0.00004 0.00001 -0.00003 0.00000 0.00001 0.00003 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00004 0.00000 0.00004 0.00002 -0.00004 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00003 -0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00003 -0.00002 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 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 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00013 0.00000 -0.00009 -0.00006 0.00009 -0.00001 -0.00004 0.00001 0.00007 -0.00004 0.00000 0.00000 0.00004 0.00000 -0.00001 -0.00002 -0.00003 -0.00003 0.00000 -0.00004 0.00001 -0.00009 -0.00003 -0.00005 -0.00004 -0.00004 0.00001 -0.00002 -0.00012 -0.00017 -0.00016 -0.00003 -0.00009 -0.00015 0.00020 -0.00016 -0.00010 0.00005 -0.00009 0.00006 0.00022 -0.00009 0.00006 -0.00001 0.00005 -0.00005 0.00003 0.00011 -0.00017 0.00013 -0.00011 0.00011 -0.00005 -0.00017 0.00005 0.00011 0.00030 -0.00023 -0.00007 0.00002 -0.00003 0.00001 0.00008 -0.00008 0.00000 -0.00002 0.00001 0.00001 -0.00008 0.00002 0.00006 0.00007 -0.00008 -0.00004 -0.00001 -0.00005 0.00009 -0.00004 -0.00002 0.00006 -0.00008 -0.00025 -0.00012 -0.00011 0.00105 0.00129 0.00106 -0.00008 -0.00054 -0.00223 -0.00239 -0.00249 0.00055 0.00053 0.00058 0.00087 0.00083 0.00075 0.00041 0.00038 0.00030 -0.00024 -0.00075 0.00026 -0.00025 -0.00019 -0.00011 -0.00073 -0.00065 -0.00113 -0.00109 -0.00105 -0.00140 -0.00136 -0.00132 -0.00113 -0.00109 -0.00105 0.00010 0.00030 0.00037 0.00041 0.00061 0.00068 0.00022 0.00042 0.00049 0.00007 0.00012 -0.00002 0.00003 -0.00007 0.00001 0.00001 0.00009 0.00001 -0.00001 -0.00004 -0.00006 0.00001 0.00001 -0.00007 -0.00007 0.00003 0.00001 0.00005 0.00002 -0.00004 -0.00002 -0.00004 -0.00002 -0.00001 0.00010 -0.00001 0.00001 0.00000 -0.00001 0.00005 -0.00011 0.00001 -0.00008 -0.00009 -0.00002 0.00003 -0.00001 -0.00001 0.00001 -0.00006 -0.00002 0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00004 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00011 0.00016 -0.00003 0.00016 -0.00017 -0.00017 0.00005 0.00000 0.00006 0.00002 0.00003 -0.00020 -0.00002 0.00011 0.00005 0.00001 0.00004 0.00005 0.00000 0.00004 0.00007 -0.00010 -0.00005 0.00005 -0.00007 0.00003 -0.00024 0.00012 0.00012 -0.00004 -0.00001 0.00005 -0.00008 0.00004 0.00004 -0.00002 -0.00001 0.00004 0.00001 -0.00001 0.00000 -0.00001 -0.00005 0.00001 0.00005 0.00002 -0.00003 -0.00001 -0.00001 0.00003 -0.00002 0.00021 -0.00021 -0.00013 0.00143 0.00142 0.00136 -0.00097 -0.00051 -0.00228 -0.00216 -0.00221 0.00060 0.00063 0.00057 0.00152 0.00158 0.00147 0.00103 0.00109 0.00098 -0.00068 -0.00018 -0.00019 0.00031 0.00005 0.00034 -0.00050 -0.00021 -0.00171 -0.00182 -0.00172 -0.00172 -0.00183 -0.00174 -0.00161 -0.00172 -0.00163 0.00016 0.00009 0.00018 0.00030 0.00024 0.00032 0.00020 0.00014 0.00022 0.00022 0.00030 -0.00007 0.00001 -0.00025 -0.00024 0.00004 0.00004 0.00005 0.00000 -0.00003 -0.00008 0.00001 0.00002 0.00000 0.00002 -0.00010 0.00000 -0.00005 0.00005 0.00007 -0.00003 0.00006 -0.00004 -0.00004 0.00024 -0.00001 -0.00008 -0.00006 0.00008 0.00004 -0.00015 0.00002 -0.00001 -0.00013 -0.00002 0.00004 0.00003 0.00000 0.00001 -0.00008 -0.00005 -0.00002 0.00003 -0.00004 0.00001 -0.00009 -0.00002 -0.00002 -0.00004 -0.00005 0.00000 -0.00001 -0.00012 -0.00019 -0.00026 0.00013 -0.00011 0.00000 0.00003 -0.00032 -0.00005 0.00005 -0.00003 0.00008 0.00025 -0.00028 0.00004 0.00009 0.00010 -0.00004 0.00007 0.00016 -0.00018 0.00017 -0.00004 0.00000 -0.00010 -0.00012 -0.00001 0.00014 0.00006 -0.00011 0.00005 -0.00002 -0.00004 0.00006 0.00000 -0.00004 0.00004 -0.00004 0.00000 0.00005 -0.00007 0.00001 0.00006 0.00007 -0.00013 -0.00002 0.00004 -0.00002 0.00007 -0.00005 -0.00004 0.00009 -0.00010 -0.00004 -0.00033 -0.00023 0.00248 0.00271 0.00242 -0.00105 -0.00106 -0.00451 -0.00456 -0.00469 0.00115 0.00116 0.00115 0.00239 0.00241 0.00222 0.00144 0.00146 0.00128 -0.00092 -0.00093 0.00007 0.00006 -0.00014 0.00023 -0.00124 -0.00086 -0.00283 -0.00290 -0.00277 -0.00312 -0.00319 -0.00305 -0.00274 -0.00281 -0.00268 0.00026 0.00040 0.00055 0.00070 0.00084 0.00100 0.00042 0.00056 0.00072 0.00029 0.00042 -0.00009 0.00004 -0.00032 -0.00023 0.00005 0.00014 0.00006 -0.00001 -0.00007 -0.00014 0.00002 0.00003 -0.00007 -0.00006 -0.00007 0.00000 0.00000 0.00008 0.00003 -0.00004 0.00002 -0.00006 3.71123 2.81358 2.68909 2.77364 2.79377 2.35086 2.79599 2.65535 2.69353 2.92857 2.89853 2.07935 2.08976 2.08454 2.10246 2.09671 2.68911 2.68685 2.66321 2.06282 2.66603 2.06629 2.66414 2.06684 2.66024 2.06659 2.77057 2.10108 2.10178 2.32757 2.03185 1.90666 1.95004 1.95471 2.12970 2.19463 1.83079 1.88586 1.88010 1.98142 1.96073 1.91873 1.79113 1.93277 1.95761 1.95651 1.92577 1.89924 1.83675 1.93905 1.94482 1.92982 1.91438 1.89870 2.13002 1.89133 2.26181 2.12468 2.08025 2.07825 2.09715 2.09228 2.09371 2.10624 2.11272 2.06421 2.09257 2.08670 2.10392 2.08358 2.09262 2.10699 1.91040 1.91289 1.91528 1.92099 1.92009 1.88403 2.08823 2.08638 2.10857 3.16315 3.13758 3.17070 3.13381 0.26939 -1.84961 2.36142 3.01149 -0.13683 3.09657 -1.09748 1.02285 3.12698 -1.04784 1.01823 0.22284 -1.86817 2.28953 -3.01136 1.18081 -0.94468 -0.06339 3.07079 -3.10823 0.02596 3.13963 0.00131 -0.10781 3.03706 -0.28746 1.78698 -2.37644 1.76758 -2.44117 -0.32140 -2.32487 -0.25044 1.86933 -3.10975 1.07819 -1.01576 1.15060 -0.94464 -3.03860 -1.06235 3.12558 1.03163 -3.13517 0.01648 0.00315 -3.12838 3.13483 -0.01197 -0.00357 3.13281 0.00001 -3.14085 3.13153 -0.00933 0.00081 3.14049 -3.13571 0.00397 -3.14090 -0.00285 -0.00005 3.13800 3.14049 0.00243 0.00082 -3.13723 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000114 0.000020 0.009325 0.002336 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.486491e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 14 15 15 15 17 18 16 6 9 8 15 9 7 9 10 7 8 19 20 21 22 23 11 12 13 24 14 25 16 26 16 27 17 28 29 18 30 1.9639 1.4888 1.423 1.4678 1.4784 1.244 1.4795 1.4052 1.4253 1.5497 1.5339 1.1004 1.1058 1.1031 1.1126 1.1095 1.4231 1.4219 1.4093 1.0916 1.4108 1.0934 1.4098 1.0937 1.4077 1.0936 1.4661 1.1118 1.1122 1.2318 1.0753 -DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001 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 6 8 7 7 9 2 2 2 7 7 8 5 5 5 6 6 20 3 3 3 6 6 22 2 2 4 5 5 11 10 10 13 10 10 14 11 11 16 12 12 16 3 3 3 17 17 28 1 1 13 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 9 15 9 10 10 7 8 19 8 19 19 6 20 21 20 21 21 6 22 23 22 23 23 4 5 5 11 12 12 13 24 24 14 25 25 16 26 26 16 27 27 17 28 29 28 29 29 13 14 14 109.2586 111.722 112.0028 122.0226 125.7413 104.915 108.0548 107.7188 113.5289 112.3373 109.9208 102.6399 110.7376 112.1571 112.094 110.3407 108.8143 105.2289 111.1093 111.4203 110.5728 109.6858 108.7936 122.0481 108.3661 129.5845 121.7314 119.196 119.0724 120.159 119.8812 119.9574 120.6789 121.0522 118.2682 119.8978 119.5593 120.5429 119.3842 119.8977 120.718 109.4542 109.6081 109.7389 110.0622 110.0144 107.9432 119.6494 119.543 120.8073 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A51 A52 A53 15 17 15 17 18 17 18 30 18 1 1 1 -1 -1 -2 181.2408 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.7721 181.6868 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 9 9 9 6 6 15 15 15 8 8 8 9 9 9 10 10 10 7 7 10 10 7 7 9 9 2 2 2 8 8 8 19 19 19 2 2 2 7 7 7 19 19 19 5 5 12 12 5 5 11 11 10 10 24 24 10 10 25 25 11 11 26 26 12 12 27 2 2 2 2 2 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 6 6 6 9 9 8 8 8 15 15 15 7 7 7 7 7 7 9 9 9 9 10 10 10 10 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 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 7 8 19 4 5 6 22 23 17 28 29 6 20 21 6 20 21 2 4 2 4 11 12 11 12 5 20 21 5 20 21 5 20 21 3 22 23 3 22 23 3 22 23 13 24 13 24 14 25 14 25 16 26 16 26 16 27 16 27 1 14 1 14 1 13 1 15.2928 -106.1302 135.1605 172.6059 -7.7793 177.6785 -62.6201 58.8738 179.0972 -60.103 58.2747 12.6309 -107.1763 131.053 -172.6211 67.5717 -54.199 -3.5794 175.997 -178.0925 1.4838 179.8958 0.0619 -6.1062 174.06 -16.3079 102.5525 -136.0012 101.4536 -139.6859 -18.2397 -133.0485 -14.1881 107.2582 -178.1904 61.7527 -58.2307 65.8844 -54.1725 -174.1559 -60.8925 179.0506 59.0672 -179.6487 0.9207 0.1854 -179.2453 179.631 -0.673 -0.2073 179.4887 -0.0029 -179.9568 179.4274 -0.5265 0.0453 179.9349 -179.659 0.2306 -179.9562 -0.1635 -0.0028 179.7899 179.9349 0.142 0.0462 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 298.04799999999983 AuxInfo=1/0/N:18,17,13,14,11,12,15,7,8,16,10,6,9,1,5,4,3,2/E:(3,4)(5,6)/CRV:1.2,2.2,3.3,4.3,5.3,6.3,10.3,11.3,13.3,16.1/rA:30BrOOO1NCCCC3C3C3C3C3C3CC3C2C2HHHHHHHHHHHH/rB:;;;;s2;s5s6;s3s6;s2s4s5;s5;s10;s10;s11;s12;s3;s1s13s14;s15;s17;s6;s7;s7;s8;s8;s11;s12;s13;s14;s15;s15;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.313743 0.000000 9.378547 3.602890 0.000000 7.071423 2.259989 5.509796 0.000000 6.117506 2.280914 4.043890 2.380816 0.000000 8.408595 1.465487 2.332040 3.495032 2.378580 0.000000 7.034180 2.397236 2.804789 3.576691 1.491044 1.544340 0.000000 9.225591 2.391610 1.444977 4.356108 3.429605 1.534657 2.577871 0.000000 7.047579 1.395137 4.398414 1.200966 1.416569 2.363326 2.399180 3.352788 0.000000 4.692456 3.661244 5.132801 3.051228 1.425050 3.758044 2.558146 4.707621 2.534286 0.000000 4.170992 4.324660 6.353509 2.906908 2.455701 4.808728 3.840270 5.733963 2.967568 1.411255 0.000000 4.172952 4.710581 5.308634 4.443783 2.453715 4.412099 2.931439 5.263284 3.792386 1.409724 2.444930 0.000000 2.866698 5.709656 7.482306 4.231492 3.726972 6.104512 4.983377 6.993352 4.359787 2.425346 1.392656 2.810698 0.000000 2.864327 6.008679 6.625157 5.401101 3.727902 5.801580 4.327887 6.617639 4.957922 2.425657 2.808966 1.396474 2.433750 0.000000 10.430936 4.800610 1.458306 6.666443 5.354937 3.687622 4.207344 2.420772 5.634531 6.376043 7.550559 6.489824 8.635074 7.731889 0.000000 1.907406 6.415597 7.589490 5.305880 4.210100 6.510943 5.168569 7.362848 5.174762 2.785050 2.413214 2.414553 1.398954 1.395758 8.705748 0.000000 10.654021 5.899042 2.300437 7.728239 6.090220 4.613964 4.802154 3.626513 6.625444 6.942935 8.220940 6.767084 9.180366 7.913828 1.443244 9.036042 0.000000 10.980474 6.911821 3.333704 8.697189 6.875508 5.556435 5.540300 4.734540 7.562833 7.593369 8.919545 7.211972 9.774065 8.255360 2.647970 9.470184 1.204730 0.000000 9.094838 2.055720 2.739364 4.148638 3.163169 1.109484 2.231063 2.209929 3.092817 4.500648 5.554430 5.076060 6.836268 6.458423 4.058967 7.212050 4.866328 5.732257 0.000000 7.051420 3.127730 3.357086 4.252295 2.153439 2.213218 1.110686 3.397586 3.130525 2.907242 4.220732 2.973537 5.234598 4.300114 4.782236 5.256693 5.142912 5.708955 2.399572 0.000000 6.983449 3.202284 2.420173 4.311554 2.165034 2.212944 1.114967 2.605949 3.185317 2.875520 4.209259 2.888580 5.203399 4.214838 3.651642 5.195495 4.088874 4.765550 2.987719 1.797739 0.000000 8.858862 2.605984 2.096071 4.105410 3.370720 2.202161 2.884908 1.105131 3.247779 4.506654 5.394369 5.132756 6.611662 6.403692 2.732411 7.037287 3.985672 5.108335 3.126480 3.897446 2.719756 0.000000 10.247470 2.746508 2.105525 4.826958 4.314344 2.195053 3.535636 1.104131 3.956567 5.661498 6.600981 6.307957 7.910411 7.671770 2.656699 8.369147 3.975276 5.126749 2.482086 4.253110 3.686892 1.805602 0.000000 5.021737 4.032158 6.586120 2.161984 2.698444 4.834522 4.187610 5.744112 2.640924 2.184805 1.096143 3.442351 2.155365 3.905086 7.767438 3.405379 8.598145 9.403519 5.566182 4.678963 4.695353 5.368358 6.480565 0.000000 5.008296 4.754195 4.671401 4.987201 2.705527 4.122470 2.580438 4.891854 4.122073 2.184073 3.439189 1.087091 3.897635 2.144390 5.828853 3.393029 5.939230 6.285878 4.699681 2.448038 2.328364 4.903787 5.954293 4.354868 0.000000 2.982770 6.397831 8.430692 4.633745 4.607109 6.961820 5.951813 7.838141 5.008676 3.415722 2.154060 3.903473 1.092776 3.424698 9.563686 2.170730 10.174611 10.804160 7.692168 6.236154 6.215505 7.399481 8.701865 2.473653 4.990388 0.000000 2.980148 6.866150 7.038808 6.441692 4.607034 6.483118 4.955038 7.233000 5.914698 3.414943 3.901127 2.156125 3.424717 1.092162 8.071189 2.167486 8.061513 8.246382 7.086055 4.798684 4.696473 7.065022 8.311453 4.997242 2.460733 4.328765 0.000000 11.364259 5.009423 2.096933 7.025071 5.975658 4.003371 4.844608 2.690728 6.043206 7.126522 8.258586 7.365619 9.422810 8.657493 1.110775 9.590748 2.125333 3.232725 4.177856 5.388258 4.485542 3.155454 2.450519 8.365895 6.733993 10.320160 9.047827 0.000000 10.231954 4.950870 2.100955 6.568098 5.405744 4.054763 4.484509 2.656043 5.638680 6.333707 7.398418 6.499653 8.440056 7.670730 1.110598 8.551722 2.124784 3.232389 4.656102 5.237065 3.821865 2.495548 2.966765 7.584991 5.952765 9.316141 8.044777 1.821241 0.000000 11.360965 7.828008 4.295054 9.575370 7.641809 6.439265 6.294675 5.719116 8.425726 8.256657 9.604328 7.729907 10.373538 8.677786 3.682194 9.949999 2.238950 1.034235 6.565278 6.344354 5.497201 6.098743 6.132830 10.162421 6.748607 11.423309 8.544355 4.225160 4.225103 0.000000 0.5602455 0.1142338 0.0970278 -9.99098 -9.99010 -9.97039 -9.96851 -9.96614 -9.95642 -9.92704 -9.92335 -9.92223 -9.91996 -9.91638 -9.91233 -1.04548 -0.97801 -0.96971 -0.89003 -0.80901 -0.75951 -0.75283 -0.71765 -0.70037 -0.68649 -0.66352 -0.63437 -0.59063 -0.58805 -0.56076 -0.53104 -0.51053 -0.49985 -0.48494 -0.46568 -0.46420 -0.45111 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0.81402 0.74590 0.66047 0.81554 0.86588 0.88740 -0.01210 0.12495 0.17637 1.17452 0.81390 0.76151 0.23446 0.81779 0.87431 0.87546 0.14959 0.04796 0.04347 1.17452 0.81403 0.74651 0.51834 0.80279 0.89338 0.88630 0.22532 0.19706 0.19896 0.51329 0.22649 0.51155 0.23893 0.50465 0.22323 0.51425 0.27031 0.51614 0.25906 0.50326 0.19245 0.51957 0.22181 0.51297 0.23542 0.51372 0.23710 0.50887 0.26748 0.50904 0.27197 0.51668 0.19324 -5.0382 -2.1004 1.3173 5.6152 -113.0211 -121.1256 -112.8622 3.7460 2.2849 3.6675 2.6485 -5.4560 2.8074 3.7460 2.2849 3.6675 -290.3586 86.8052 -15.7715 -98.6812 58.5470 -45.8337 -86.9819 15.9871 34.0594 9.7061 -8639.6472 -1908.9057 -649.3325 490.6317 -334.6330 390.3770 351.1152 -261.1693 371.1484 -1685.4895 -1491.1498 -402.2166 23.6013 -142.3612 143.9034 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 0 298.04799999999983 AuxInfo=1/0/N:18,17,13,14,11,12,15,7,8,16,10,6,9,1,5,4,3,2/E:(3,4)(5,6)/CRV:1.2,2.2,3.3,4.3,5.3,6.3,10.3,11.3,13.3,16.1/rA:30BrOOO1NCCCC3C3C3C3C3C3CC3C2C2HHHHHHHHHHHH/rB:;;;;s2;s5s6;s3s6;s2s4s5;s5;s10;s10;s11;s12;s3;s1s13s14;s15;s17;s6;s7;s7;s8;s8;s11;s12;s13;s14;s15;s15;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.434540 0.000000 9.492457 3.699323 0.000000 7.157031 2.334750 5.625801 0.000000 6.215953 2.293414 4.119109 2.397905 0.000000 8.475981 1.488757 2.385382 3.557017 2.365213 0.000000 7.091599 2.409511 2.970246 3.605493 1.479550 1.549736 0.000000 9.143924 2.446376 1.467787 4.352748 3.323841 1.533902 2.579244 0.000000 7.147129 1.423007 4.481001 1.243976 1.405230 2.374626 2.391992 3.307877 0.000000 4.790938 3.674371 5.201487 3.037088 1.425344 3.741586 2.541091 4.574435 2.519169 0.000000 4.252830 4.382735 6.413140 2.914132 2.488023 4.828212 3.850545 5.602061 2.998042 1.423055 0.000000 4.248060 4.719951 5.397476 4.440495 2.455694 4.386966 2.903487 5.147396 3.781514 1.421850 2.452165 0.000000 2.929858 5.780970 7.543171 4.256621 3.769294 6.129261 4.995744 6.860111 4.405429 2.454881 1.409320 2.822103 0.000000 2.926625 6.044300 6.705343 5.420044 3.753435 5.792428 4.313860 6.498096 4.975710 2.461522 2.833340 1.410824 2.449972 0.000000 10.410805 4.878893 1.478432 6.698802 5.354422 3.739677 4.345525 2.438529 5.650966 6.348035 7.479251 6.506482 8.554960 7.722831 0.000000 1.963917 6.477923 7.661435 5.335029 4.252067 6.525031 5.173583 7.235822 5.214898 2.827022 2.440213 2.433345 1.409848 1.407746 8.654953 0.000000 10.942204 6.087435 2.403998 7.937327 6.321489 4.784392 5.145466 3.720217 6.820210 7.188896 8.419602 7.081698 9.386846 8.212156 1.466149 9.287880 0.000000 11.537543 7.194899 3.498030 9.047053 7.286531 5.825662 6.040641 4.890044 7.898149 8.058297 9.335589 7.774791 10.217714 8.818556 2.697516 9.979546 1.231761 0.000000 9.236134 2.103407 2.629578 4.311930 3.221500 1.100358 2.215552 2.171131 3.187165 4.559707 5.682518 5.084908 6.964611 6.490492 4.005162 7.300972 4.878499 5.824151 0.000000 7.142561 3.045862 3.595496 4.196908 2.137900 2.216694 1.105835 3.445507 3.051441 2.911516 4.239200 2.988821 5.264628 4.327786 5.034280 5.293544 5.631926 6.386956 2.397189 0.000000 6.999254 3.262742 2.580712 4.384884 2.153343 2.192461 1.103072 2.600822 3.218047 2.844191 4.200952 2.828640 5.187354 4.160707 3.792976 5.163702 4.443799 5.276337 2.873881 1.796226 0.000000 8.597680 2.717933 2.137400 4.073451 3.151262 2.188618 2.800140 1.112574 3.168828 4.221851 5.105451 4.860852 6.309479 6.117058 2.736390 6.735562 4.070688 5.253930 3.098227 3.845094 2.647248 0.000000 10.113584 2.673998 2.138916 4.681840 4.148802 2.174976 3.527882 1.109527 3.796080 5.471272 6.382254 6.170176 7.697942 7.526535 2.709941 8.189644 4.065083 5.256762 2.502131 4.313925 3.689656 1.806720 0.000000 5.100704 4.104411 6.634876 2.177082 2.729556 4.867346 4.204993 5.618332 2.686060 2.182757 1.091580 3.443264 2.171206 3.924876 7.675688 3.429343 8.753951 9.756574 5.728670 4.687373 4.701965 5.104966 6.242449 0.000000 5.081849 4.744239 4.784526 4.984751 2.698751 4.081464 2.539720 4.804141 4.100387 2.195707 3.452920 1.093430 3.915251 2.155736 5.910412 3.414068 6.321131 6.921110 4.648027 2.458477 2.253180 4.679748 5.871812 4.361820 0.000000 3.035136 6.480786 8.481565 4.665179 4.652892 6.995436 5.969536 7.700897 5.065001 3.443294 2.168707 3.915837 1.093737 3.441688 9.456527 2.179718 10.349426 11.212715 7.845153 6.266244 6.206068 7.096333 8.469820 2.493996 5.008969 0.000000 3.033669 6.891214 7.120929 6.459078 4.627688 6.462974 4.933560 7.118992 5.926323 3.450044 3.926944 2.173598 3.443078 1.093610 8.083405 2.179576 8.388940 8.854812 7.083686 4.825650 4.632111 6.788203 8.188905 5.018473 2.473834 4.348574 0.000000 11.302352 5.029188 2.127254 6.960443 5.932522 4.063809 4.985184 2.695839 5.987286 7.052997 8.118218 7.365062 9.277546 8.629744 1.111842 9.497625 2.122306 3.244162 4.201925 5.675674 4.619666 3.112763 2.490315 8.186330 6.821178 10.133384 9.057890 0.000000 9.999079 5.055372 2.129202 6.567452 5.302866 4.084258 4.528566 2.683471 5.617471 6.158796 7.175128 6.343677 8.182849 7.468181 1.112221 8.305412 2.121993 3.243912 4.601594 5.367336 3.869934 2.505000 3.046477 7.365035 5.868245 9.033236 7.855542 1.798656 0.000000 12.132386 8.187882 4.509131 10.036529 8.184242 6.783652 6.903278 5.929982 8.869030 8.884034 10.186684 8.476317 11.001494 9.443937 3.772778 10.659764 2.307054 1.075310 6.721767 7.150017 6.110511 6.301110 6.308507 10.668390 7.566308 12.016083 9.371303 4.274209 4.274385 0.000000 0.5387439 0.1102578 0.0941852 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= 200 200 200 200 200 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 8646 NPrTT= 44059 LenC2= 7600 LenP2D= 24713. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 205 RedAO= T EigKep= 6.68D-04 NBF= 205 NBsUse= 205 1.00D-06 EigRej= -1.00D+00 NBFU= 205 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= 200 200 200 200 200 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -794.991087424862 -794.914998187886 0.076089236976 -795.191667739864 -0.276669551978 -795.220639279858 -0.028971539994 -795.282177082231 -0.061537802374 -795.285746832975 -0.003569750744 -795.286242881148 -0.000496048173 -795.286282972561 -0.000040091413 -795.286291762884 -0.000008790323 -795.286292161486 -0.000000398601 -795.286292252951 -0.000000091466 -795.286292267830 -0.000000014879 -795.286292269113 -0.000000001283 -795.286292269263 -0.000000000150 -795.286292269330 -0.000000000067 -795.286292269287 0.000000000043 -795.286292269 16 7.833936912721e+02 -4.229661306600e+03 1.461268365616e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=227450120. IVT= 147145 IEndB= 147145 NGot= 402653184 MDV= 179573870 LenX= 179573870 LenY= 179531404 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= 21115 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.98218826e+00 -8.26350304e-01 5.18263745e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 35 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.018315967 -0.010319976 0.003391624 -0.006330994 0.011709762 -0.003139357 0.001885679 -0.000290809 0.008741315 0.048246197 0.029291497 -0.040192824 -0.010118701 0.001295698 0.001226208 -0.005051153 0.006494609 -0.005570733 0.008746891 -0.009444706 0.004756234 -0.000008195 0.000326592 0.009329379 -0.028279882 -0.032404299 0.037512125 -0.014054218 0.010763861 -0.004881277 0.000054996 0.009283743 -0.007946899 -0.005386422 0.001320157 0.000575609 0.008519894 0.001586512 -0.004058144 -0.000261631 -0.008243841 0.007231780 0.003929706 0.006770708 -0.003032345 -0.002308345 0.001563849 -0.000727933 0.002240059 0.020200651 -0.029536726 -0.005640292 -0.013500492 0.012919744 -0.001660047 -0.009012907 -0.001110728 0.000172718 -0.000063466 -0.003333106 0.000492001 0.007227338 0.000277698 0.004695278 0.002175296 -0.003913138 0.000242590 0.004528290 -0.002430237 -0.001278681 -0.002425748 0.002530901 -0.003666605 -0.000669650 0.001873276 0.000818594 -0.000130357 -0.000128656 0.000654974 -0.000978124 0.000637131 -0.002470163 -0.002992958 -0.002858533 -0.003911453 -0.001127130 -0.001837525 -0.008588764 -0.022934100 0.023695139 0.048246197 0.012105537 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -795.299695377372 -795.299728401453 -0.000033024081 -795.299728371346 0.000000030107 -795.299728682367 -0.000000311021 -795.299728790433 -0.000000108065 -795.299728807951 -0.000000017519 -795.299728808723 -0.000000000772 -795.299728808782 -0.000000000059 -795.299728808806 -0.000000000024 -795.299728809 9 7.826362892241e+02 -4.202287651903e+03 1.447944484720e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=227450120. IVT= 147145 IEndB= 147145 NGot= 402653184 MDV= 179573870 LenX= 179573870 LenY= 179531404 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= 21115 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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0.01961 0.19824 0.08129 0.14060 -0.07437 0.00961 -0.01763 1.84599 0.99823 -2.46741 1.06579 -0.80720 -0.05065 -0.18876 0.01986 -0.17995 0.08672 -0.01198 -0.01466 -0.13259 0.01755 0.01543 -0.00208 0.06444 -0.00643 0.09147 0.05475 0.02588 -0.00151 -0.12821 0.00114 -0.00076 -0.00310 -0.01508 -0.00329 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 1.21399 0.78422 1.04419 1.25622 1.35903 0.27292 0.45929 0.54389 0.01265 0.02055 0.02579 1.13246 0.85920 0.95653 0.91108 1.01165 1.17228 1.21506 0.21789 0.37940 0.39292 1.13243 0.85932 0.94769 0.92050 1.14502 1.13834 1.11443 0.31819 0.31507 0.38477 1.13253 0.85916 0.97708 0.85180 1.17159 1.14421 1.06661 0.34704 0.36333 0.32078 1.15912 0.83110 0.81586 0.71868 0.97931 1.05111 1.07054 0.16280 0.24319 0.24934 1.17445 0.81393 0.74669 0.58972 0.87719 0.81340 0.85606 0.03512 0.09034 0.10573 1.17428 0.81421 0.73431 0.65803 0.78548 0.95949 0.90475 0.05224 0.18559 0.15262 1.17441 0.81412 0.74854 0.61187 0.88443 0.84877 0.85585 0.13151 0.11234 0.10782 1.17450 0.81427 0.79769 0.14557 0.81573 0.82542 0.83281 0.07644 0.15892 0.11632 1.17438 0.81414 0.76501 0.30192 0.83320 0.85391 0.88936 -0.08299 0.02770 -0.00740 1.17434 0.81408 0.75191 0.55911 0.88111 0.87882 0.86725 0.01375 0.19401 0.19804 1.17433 0.81411 0.74940 0.53990 0.92256 0.85109 0.85858 0.11425 0.13336 0.18528 1.17440 0.81406 0.75556 0.53565 0.92871 0.83531 0.84882 0.09862 0.05743 0.12681 1.17438 0.81406 0.75386 0.53735 0.88669 0.86654 0.86228 -0.06127 0.18659 0.16551 1.17436 0.81425 0.74547 0.63703 0.85545 0.87468 0.88396 0.10398 0.10568 0.12091 1.17451 0.81403 0.74693 0.66831 0.79290 0.84531 0.89065 0.01870 0.13340 0.14811 1.17454 0.81397 0.76136 0.26747 0.82897 0.85373 0.85550 0.11970 0.06941 0.06853 1.17456 0.81410 0.74524 0.55396 0.83016 0.86974 0.84230 0.21677 0.20050 0.19762 0.51480 0.22165 0.51324 0.22943 0.50934 0.22186 0.51164 0.28181 0.51251 0.25710 0.50464 0.18930 0.51738 0.22964 0.51181 0.23672 0.51236 0.23761 0.50795 0.26514 0.50808 0.26924 0.49730 0.22377 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 Br O O O N C C C C C C C C C C C C C H H H H H H H H H H H H 0.007273 -0.248469 -0.275766 -0.234126 -0.281046 -0.102622 -0.421008 -0.289660 0.242326 0.430779 -0.332422 -0.342851 -0.175370 -0.185985 -0.315786 -0.232853 0.186822 -0.444933 0.263551 0.257325 0.268803 0.206551 0.230398 0.306055 0.252982 0.251470 0.250033 0.226909 0.222683 0.278937 0.00000 -1.81280366e+00 -9.94134340e-01 5.28998463e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.6077 -2.5268 1.3446 5.4244 -114.8961 -123.4570 -111.9357 5.4722 2.0666 4.0619 1.8668 -6.6940 4.8272 5.4722 2.0666 4.0619 -296.2356 80.6640 -10.9741 -104.2532 38.7692 -37.1673 -81.8015 18.7628 34.4608 10.4782 -8934.4998 -2018.5635 -613.8180 591.5659 -350.7409 382.5630 319.2730 -186.1901 327.7326 -1696.4704 -1518.7693 -416.1674 -29.8601 -121.6775 125.4089 0 -795.2997288 8.163E-9 3.495E-5 1.3879179,-4.9768482,3.5889303,4.0684106,1.5364725,3.019913 C01 [X(C13H12Br1N1O3)] -1.8128037 -0.9941343 0.5289985 @ -0.000004813 0.000003731 -0.000002731 0.000061000 0.000015039 -0.000008163 0.000039319 -0.000043190 -0.000058995 -0.000018641 0.000035430 -0.000010116 -0.000068946 0.000072391 -0.000068258 -0.000092997 -0.000046977 -0.000061122 0.000029100 0.000036556 0.000033294 0.000018631 0.000088694 0.000072848 0.000021704 -0.000079033 0.000068402 0.000086622 -0.000025937 0.000015806 -0.000025285 -0.000007133 0.000017233 -0.000019094 0.000014957 -0.000014608 0.000019351 -0.000026078 0.000024601 0.000005743 -0.000011398 0.000003583 -0.000042273 -0.000007841 0.000047632 -0.000010374 0.000027843 -0.000018264 -0.000054771 -0.000076972 0.000032164 0.000015327 0.000009892 -0.000037230 -0.000010397 -0.000009645 0.000011970 0.000001714 -0.000014954 0.000010411 0.000007270 -0.000029457 0.000013008 -0.000001087 -0.000011901 0.000016475 0.000012941 0.000001941 -0.000023971 -0.000007253 0.000012199 0.000001734 -0.000006765 -0.000000297 -0.000006799 -0.000008553 0.000005357 0.000006364 -0.000002109 0.000005834 -0.000012496 0.000009276 0.000009021 -0.000002616 0.000003897 0.000000101 0.000000768 0.000041463 0.000051826 -0.000050923 298.04799999999983 AuxInfo=1/0/N:18,17,13,14,11,12,15,7,8,16,10,6,9,1,5,4,3,2/E:(3,4)(5,6)/CRV:1.2,2.2,3.3,4.3,5.3,6.3,10.3,11.3,13.3,16.1/rA:30BrOOO1NCCCC3C3C3C3C3C3CC3C2C2HHHHHHHHHHHH/rB:;;;;s2;s5s6;s3s6;s2s4s5;s5;s10;s10;s11;s12;s3;s1s13s14;s15;s17;s6;s7;s7;s8;s8;s11;s12;s13;s14;s15;s15;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000211836 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C13H12BrNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 298.04799999999983 0 1 AuxInfo=1/0/N:18,17,13,14,11,12,15,7,8,16,10,6,9,1,5,4,3,2/E:(3,4)(5,6)/CRV:1.2,2.2,3.3,4.3,5.3,6.3,10.3,11.3,13.3,16.1/rA:30BrOOO1NCCCC3C3C3C3C3C3CC3C2C2HHHHHHHHHHHH/rB:;;;;s2;s5s6;s3s6;s2s4s5;s5;s10;s10;s11;s12;s3;s1s13s14;s15;s17;s6;s7;s7;s8;s8;s11;s12;s13;s14;s15;s15;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2183.inp" -scrdir="/scratch/" chk=000211836-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 000211836 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 79 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000179 0.000065 0.102762 0.031593 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.663545e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1176.4071427330 205 475 205 64 64 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 30 30 30 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 0 298.04799999999983 AuxInfo=1/0/N:18,17,13,14,11,12,15,7,8,16,10,6,9,1,5,4,3,2/E:(3,4)(5,6)/CRV:1.2,2.2,3.3,4.3,5.3,6.3,10.3,11.3,13.3,16.1/rA:30BrOOO1NCCCC3C3C3C3C3C3CC3C2C2HHHHHHHHHHHH/rB:;;;;s2;s5s6;s3s6;s2s4s5;s5;s10;s10;s11;s12;s3;s1s13s14;s15;s17;s6;s7;s7;s8;s8;s11;s12;s13;s14;s15;s15;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.434541 0.000000 9.492458 3.699323 0.000000 7.157032 2.334749 5.625801 0.000000 6.215953 2.293414 4.119109 2.397905 0.000000 8.475981 1.488757 2.385382 3.557017 2.365213 0.000000 7.091600 2.409511 2.970246 3.605493 1.479550 1.549736 0.000000 9.143925 2.446376 1.467787 4.352747 3.323841 1.533901 2.579244 0.000000 7.147130 1.423007 4.481001 1.243976 1.405230 2.374626 2.391992 3.307876 0.000000 4.790938 3.674371 5.201487 3.037088 1.425344 3.741586 2.541091 4.574435 2.519169 0.000000 4.252830 4.382734 6.413140 2.914132 2.488023 4.828212 3.850546 5.602061 2.998041 1.423055 0.000000 4.248061 4.719951 5.397476 4.440495 2.455694 4.386966 2.903488 5.147396 3.781514 1.421851 2.452166 0.000000 2.929858 5.780970 7.543172 4.256621 3.769294 6.129261 4.995744 6.860111 4.405429 2.454881 1.409321 2.822104 0.000000 2.926626 6.044300 6.705343 5.420044 3.753435 5.792427 4.313860 6.498095 4.975709 2.461522 2.833339 1.410824 2.449972 0.000000 10.410805 4.878893 1.478432 6.698802 5.354422 3.739676 4.345524 2.438528 5.650966 6.348034 7.479251 6.506482 8.554960 7.722830 0.000000 1.963917 6.477923 7.661436 5.335029 4.252068 6.525032 5.173584 7.235822 5.214898 2.827022 2.440213 2.433346 1.409848 1.407746 8.654953 0.000000 10.942204 6.087436 2.403997 7.937326 6.321489 4.784392 5.145465 3.720217 6.820210 7.188895 8.419602 7.081697 9.386846 8.212155 1.466149 9.287880 0.000000 11.537543 7.194899 3.498030 9.047053 7.286531 5.825662 6.040641 4.890044 7.898149 8.058296 9.335589 7.774790 10.217714 8.818555 2.697517 9.979546 1.231761 0.000000 9.236134 2.103408 2.629577 4.311929 3.221499 1.100358 2.215551 2.171131 3.187165 4.559707 5.682518 5.084907 6.964611 6.490491 4.005161 7.300972 4.878499 5.824151 0.000000 7.142561 3.045862 3.595497 4.196908 2.137900 2.216695 1.105835 3.445507 3.051441 2.911516 4.239200 2.988820 5.264628 4.327785 5.034280 5.293544 5.631926 6.386956 2.397189 0.000000 6.999254 3.262742 2.580712 4.384884 2.153342 2.192461 1.103072 2.600822 3.218047 2.844191 4.200952 2.828640 5.187354 4.160707 3.792976 5.163702 4.443799 5.276337 2.873881 1.796226 0.000000 8.597681 2.717934 2.137400 4.073451 3.151262 2.188618 2.800140 1.112574 3.168829 4.221852 5.105452 4.860853 6.309480 6.117058 2.736390 6.735562 4.070687 5.253930 3.098227 3.845095 2.647248 0.000000 10.113585 2.673998 2.138916 4.681840 4.148802 2.174976 3.527882 1.109527 3.796080 5.471272 6.382255 6.170176 7.697943 7.526534 2.709940 8.189645 4.065083 5.256762 2.502132 4.313926 3.689656 1.806720 0.000000 5.100704 4.104411 6.634876 2.177082 2.729555 4.867346 4.204994 5.618332 2.686059 2.182757 1.091580 3.443264 2.171206 3.924876 7.675687 3.429343 8.753951 9.756574 5.728669 4.687373 4.701965 5.104966 6.242449 0.000000 5.081849 4.744239 4.784526 4.984751 2.698752 4.081464 2.539720 4.804141 4.100387 2.195707 3.452921 1.093430 3.915252 2.155736 5.910412 3.414069 6.321130 6.921109 4.648027 2.458476 2.253180 4.679748 5.871813 4.361820 0.000000 3.035136 6.480785 8.481565 4.665179 4.652891 6.995435 5.969536 7.700896 5.065000 3.443293 2.168707 3.915837 1.093736 3.441688 9.456526 2.179717 10.349425 11.212715 7.845152 6.266243 6.206067 7.096333 8.469819 2.493996 5.008969 0.000000 3.033670 6.891214 7.120929 6.459078 4.627688 6.462974 4.933560 7.118991 5.926323 3.450044 3.926944 2.173598 3.443078 1.093611 8.083404 2.179576 8.388939 8.854812 7.083686 4.825650 4.632110 6.788203 8.188905 5.018473 2.473834 4.348574 0.000000 11.302352 5.029188 2.127253 6.960442 5.932522 4.063808 4.985183 2.695839 5.987286 7.052997 8.118218 7.365061 9.277546 8.629743 1.111841 9.497625 2.122306 3.244162 4.201925 5.675674 4.619666 3.112763 2.490315 8.186329 6.821177 10.133383 9.057889 0.000000 9.999079 5.055372 2.129203 6.567452 5.302866 4.084258 4.528566 2.683471 5.617471 6.158795 7.175128 6.343677 8.182849 7.468181 1.112222 8.305413 2.121993 3.243912 4.601594 5.367336 3.869934 2.505000 3.046477 7.365035 5.868245 9.033235 7.855541 1.798656 0.000000 12.132386 8.187883 4.509131 10.036529 8.184242 6.783652 6.903278 5.929982 8.869030 8.884033 10.186684 8.476317 11.001494 9.443937 3.772779 10.659764 2.307054 1.075310 6.721767 7.150017 6.110511 6.301110 6.308507 10.668390 7.566308 12.016082 9.371303 4.274209 4.274385 0.000000 C13H12BrNO3 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 0 298.04799999999983 AuxInfo=1/0/N:18,17,13,14,11,12,15,7,8,16,10,6,9,1,5,4,3,2/E:(3,4)(5,6)/CRV:1.2,2.2,3.3,4.3,5.3,6.3,10.3,11.3,13.3,16.1/rA:30BrOOO1NCCCC3C3C3C3C3C3CC3C2C2HHHHHHHHHHHH/rB:;;;;s2;s5s6;s3s6;s2s4s5;s5;s10;s10;s11;s12;s3;s1s13s14;s15;s17;s6;s7;s7;s8;s8;s11;s12;s13;s14;s15;s15;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5387438 0.1102578 0.0941852 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= 8646 NPrTT= 44059 LenC2= 7600 LenP2D= 24713. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 205 RedAO= T EigKep= 6.68D-04 NBF= 205 NBsUse= 205 1.00D-06 EigRej= -1.00D+00 NBFU= 205 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= 199 199 200 200 200 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -795.014159747581 -794.879349008769 0.134810738812 -795.192656458748 -0.313307449979 -795.238528814240 -0.045872355492 -795.294809171397 -0.056280357157 -795.298983951401 -0.004174780005 -795.299620105466 -0.000636154064 -795.299667773711 -0.000047668245 -795.299681335584 -0.000013561874 -795.299682534670 -0.000001199086 -795.299682724537 -0.000000189866 -795.299682751147 -0.000000026611 -795.299682754686 -0.000000003539 -795.299682755269 -0.000000000582 -795.299682755342 -0.000000000073 -795.299682755350 -0.000000000009 -795.299682755 16 7.826364724720e+02 -4.202288118438e+03 1.447944820477e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=227450456. IVT= 147481 IEndB= 147481 NGot= 402653184 MDV= 179573534 LenX= 179573534 LenY= 179531068 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= 21115 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652675 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=227312140. 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= 21115 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 92 vectors produced by pass 0 Test12= 9.70D-15 1.08D-09 XBig12= 3.78D+02 1.26D+01. AX will form 92 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.70D-15 1.08D-09 XBig12= 9.94D+01 1.76D+00. 90 vectors produced by pass 2 Test12= 9.70D-15 1.08D-09 XBig12= 1.11D+00 1.86D-01. 90 vectors produced by pass 3 Test12= 9.70D-15 1.08D-09 XBig12= 1.04D-03 4.44D-03. 73 vectors produced by pass 4 Test12= 9.70D-15 1.08D-09 XBig12= 2.49D-07 8.71D-05. 9 vectors produced by pass 5 Test12= 9.70D-15 1.08D-09 XBig12= 2.49D-11 6.79D-07. 2 vectors produced by pass 6 Test12= 9.70D-15 1.08D-09 XBig12= 3.83D-15 6.98D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 446 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 246.205 -9.767 177.498 -16.980 -24.715 97.027 374.292 -19.101 350.974 -45.175 -77.369 169.590 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1911.200S 2017-11-19T04:18:34.000+01:00 -18.81837 -18.79621 -18.76558 -14.07252 -10.06196 -9.99386 -9.99347 -9.97490 -9.97384 -9.97035 -9.96543 -9.93431 -9.93019 -9.92917 -9.92689 -9.92584 -9.91929 -1.03216 -0.96587 -0.95512 -0.89696 -0.80431 -0.75576 -0.74865 -0.71782 -0.69965 -0.68919 -0.66361 -0.63633 -0.59575 -0.58854 -0.56146 -0.53223 -0.50801 -0.49851 -0.48312 -0.46937 -0.45966 -0.44776 -0.44238 -0.43861 -0.42804 -0.41787 -0.40616 -0.39737 -0.39020 -0.38838 -0.38082 -0.36637 -0.35312 -0.33796 -0.32921 -0.32406 -0.30794 -0.30058 -0.26905 -0.26203 -0.26040 -0.25662 -0.25529 -0.24648 -0.24432 -0.23585 -0.20452 -0.06034 -0.05719 -0.04817 -0.04191 -0.01228 -0.00744 0.01446 0.04288 0.05156 0.05564 0.06088 0.06443 0.07333 0.07875 0.08750 0.08885 0.09439 0.10080 0.10420 0.11805 0.13078 0.13575 0.14266 0.15383 0.16054 0.16424 0.16592 0.17037 0.17534 0.19288 0.19854 0.20832 0.21636 0.22648 0.23152 0.23828 0.24508 0.25116 0.25749 0.26339 0.27262 0.28585 0.28941 0.29374 0.29578 0.29894 0.31314 0.31599 0.33356 0.34261 0.34737 0.34835 0.34892 0.36186 0.36610 0.37378 0.38322 0.39205 0.39596 0.40008 0.40553 0.41196 0.41450 0.42360 0.43141 0.43202 0.44737 0.45067 0.46366 0.47933 0.49639 0.50409 0.52388 0.53020 0.54428 0.56141 0.58026 0.59625 0.61010 0.64692 0.67593 0.68941 0.69958 0.72198 0.73806 0.76224 0.77990 0.79397 0.81876 0.82369 0.84085 0.85927 0.86661 0.88609 0.90305 0.90694 0.91875 0.92629 0.93133 0.95155 0.96963 0.99217 1.00185 1.00643 1.01638 1.03930 1.06348 1.09044 1.11175 1.12458 1.15270 1.19196 1.22664 1.27223 1.28171 1.29498 1.33106 1.34697 1.43932 1.48029 1.64517 1.71106 1.75561 7.48357 22.25996 22.34128 22.37800 22.46328 22.52411 22.54161 22.55285 22.57412 22.60624 22.61157 22.68679 22.73327 22.75927 31.49624 41.48900 41.49727 41.54367 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 Br O O O N C C C C C C C C C C C C C H H H H H H H H H H H H 0.007304 -0.248488 -0.275803 -0.234159 -0.281127 -0.102728 -0.420822 -0.289506 0.242426 0.430846 -0.332620 -0.342767 -0.175384 -0.185946 -0.315879 -0.232941 0.186874 -0.444964 0.263546 0.257274 0.268749 0.206552 0.230385 0.306093 0.252992 0.251487 0.250027 0.226937 0.222700 0.278942 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br O O O N C C C C C C C C C C C C C 0.007304 -0.248488 -0.275803 -0.234159 -0.281127 0.160817 0.105200 0.147432 0.242426 0.430846 -0.026526 -0.089775 0.076103 0.064081 0.133759 -0.232941 0.186874 -0.166021 0.00000 -1.61313318e+00 -1.39079227e+00 1.32730696e-01 2.46204720e+02 -9.76674224e+00 1.77497836e+02 -1.69799355e+01 -2.47152459e+01 9.70269701e+01 -7.0616 -4.0837 -0.0005 -0.0004 0.0004 2.5538 14.4040 30.7556 40.5449 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.2333 30.7391 40.5433 59.2954 69.2410 84.5534 101.6627 119.9047 136.4732 184.2944 204.9495 221.7356 243.6673 282.4444 315.8375 336.7865 346.3231 375.3177 410.9870 417.5863 461.9529 512.3671 518.3982 566.1065 624.1377 638.8453 668.6301 676.0197 684.3190 703.5073 715.0364 750.3980 810.3667 842.5572 861.7578 905.1306 916.9947 937.5074 950.5032 966.1522 981.7035 982.8035 988.1543 995.7617 1039.4835 1061.3452 1073.9632 1094.8787 1119.3850 1122.4274 1165.9238 1193.4147 1199.3998 1200.9464 1224.4305 1268.8777 1303.1369 1310.4966 1323.8950 1354.1643 1357.9024 1377.1021 1399.3714 1409.3067 1463.1046 1479.9391 1482.0178 1498.8759 1574.4595 1603.7650 1696.4301 2155.3859 2928.7960 2941.5413 2973.9055 2996.4379 3007.1789 3066.7009 3093.1005 3155.6279 3164.6819 3175.6427 3189.8618 3423.2592 6.6301 3.5815 4.1470 4.0923 6.4886 5.1081 6.1148 3.5460 5.2720 6.7945 7.6773 5.0615 6.2830 5.2831 3.1960 5.4470 6.3493 5.8699 2.9952 4.7405 2.9517 2.8812 7.2442 6.0939 7.1846 1.2294 9.2760 10.0766 1.2610 3.6632 6.8419 5.8198 1.3883 1.4016 3.5189 5.1499 6.7548 1.4489 1.5864 3.5956 1.4259 2.0308 4.4227 2.1995 8.9774 4.6510 2.3218 1.9077 1.8318 1.4554 1.3180 2.6244 1.0813 1.1559 1.2782 1.2922 1.4989 1.7460 1.2710 1.5188 2.8090 3.6202 1.4698 3.1739 1.0876 1.1345 2.2075 1.0997 7.6752 5.9542 11.8775 6.0001 1.0549 1.0576 1.1044 1.0620 1.1043 1.1028 1.0901 1.0879 1.0906 1.0966 1.0956 1.1612 0.0008 0.0020 0.0040 0.0085 0.0183 0.0215 0.0372 0.0300 0.0579 0.1360 0.1900 0.1466 0.2198 0.2483 0.1878 0.3640 0.4487 0.4872 0.2981 0.4870 0.3711 0.4456 1.1470 1.1507 1.6490 0.2956 2.4433 2.7132 0.3479 1.0682 2.0610 1.9308 0.5371 0.5863 1.5397 2.4858 3.3466 0.7503 0.8444 1.9775 0.8097 1.1557 2.5444 1.2849 5.7152 3.0868 1.5778 1.3474 1.3523 1.0803 1.0556 2.2023 0.9165 0.9823 1.1291 1.2258 1.4997 1.7667 1.3125 1.6409 3.0517 4.0449 1.6958 3.7142 1.3717 1.4640 2.8566 1.4556 11.2100 9.0231 20.1394 16.4233 5.3311 5.3916 5.7547 5.6180 5.8836 6.1104 6.1448 6.3827 6.4357 6.5160 6.5681 8.0175 0.1532 0.8743 0.6902 1.3271 4.3154 5.7204 0.5651 1.7991 9.8935 1.8639 0.6463 7.6608 8.1956 0.6415 5.6992 3.0872 3.8499 4.1762 0.0607 9.3629 10.3436 27.9121 2.6161 8.8420 0.1614 72.8284 6.8391 7.2566 55.5856 0.1711 4.2511 14.0297 31.1597 53.0085 8.8067 165.6015 21.5154 10.5025 20.6810 1.4869 4.3271 17.3489 24.3790 21.9580 243.5675 169.0685 27.3709 48.2459 20.0498 15.1173 19.4015 144.0356 10.5190 1.4727 20.5576 5.0448 29.0111 111.7830 45.5484 1.9944 125.8350 28.7951 10.9149 9.8145 4.8794 66.7886 282.5620 5.0394 0.5182 28.2922 416.4294 2.8624 36.2690 54.0744 35.9253 20.6017 37.7921 8.4429 28.5292 7.9585 4.1445 6.1722 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