Entering Gaussian System, Link 0=g09 Initial command: /afs/.pdc.kth.se/pdc/vol/gaussian/G09RevA.02/g09/l1.exe /scratch/lililin/0404/Gau-6930.inp -scrdir=/scratch/lililin/0404/ Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = /afs/.pdc.kth.se/pdc/vol/gaussian/G09RevA.02/g09/l1.exe PID= 6931. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision A.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 25-Aug-2011 ****************************************** %chk=0404.chk ---------------------------------------------- #p B3LYP/6-31G** iop(6/7=3) iop(3/33=1) nosymm ---------------------------------------------- 1/38=1/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,33=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,8=2,9=2,10=2,28=1/1; 99/5=1,9=1/99; Leave Link 1 at Thu Aug 25 12:41:42 2011, MaxMem= 0 cpu: 0.3 (Enter /afs/.pdc.kth.se/pdc/vol/gaussian/G09RevA.02/g09/l101.exe) --------------- different coufi --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 14.99189 3.91291 3.49987 C 14.48474 2.63528 3.50014 C 13.0719 2.61079 3.50022 C 12.49736 3.87493 3.50003 S 13.74983 5.11036 3.4998 H 16.0291 4.21888 3.49974 H 15.10636 1.74845 3.50025 H 12.48926 1.69633 3.50043 C 11.10973 4.22879 3.50004 C 10.54093 5.50555 3.50012 S 9.85844 3.00219 3.49994 C 9.1456 5.50005 3.50011 H 11.13611 6.41093 3.5002 C 8.58453 4.21926 3.50004 H 8.5464 6.4036 3.50019 C 7.21449 3.85445 3.50003 C 6.65752 2.56541 3.50003 S 5.94101 5.06652 3.50001 C 5.26817 2.55262 3.50003 H 7.26412 1.66738 3.50005 C 4.68633 3.83038 3.50003 H 4.67937 1.64253 3.50004 C 3.31367 4.16962 3.50003 C 2.73183 5.44738 3.50004 S 2.05899 2.93348 3.5 C 1.34248 5.43459 3.50004 H 3.32063 6.35747 3.50006 C 0.78551 4.14555 3.50002 H 0.73588 6.33262 3.50006 C -0.58453 3.78074 3.50002 C -1.1456 2.49995 3.50006 S -1.85844 4.99781 3.49997 C -2.54093 2.49445 3.50005 H -0.5464 1.5964 3.5001 C -3.10973 3.77121 3.50001 H -3.13611 1.58907 3.50009 C -4.49736 4.12506 3.5 C -5.0719 5.38921 3.50013 S -5.74983 2.88964 3.49977 C -6.48474 5.36472 3.50009 H -4.48926 6.30367 3.50028 C -6.99189 4.08708 3.49993 H -7.10636 6.25155 3.50019 H -8.0291 3.78111 3.49987 C 5.03556 -1.25094 -0.00286 C 3.57386 -1.22716 -0.0003 C 2.86435 0. 0.00056 C 3.57386 1.22716 -0.0003 C 5.03556 1.25094 -0.00286 C 2.86401 -2.43511 -0.00418 C 1.42647 0. -0.00023 C 0.72454 -1.24843 -0.00058 C 1.48241 -2.44585 -0.00294 C 0.72454 1.24843 -0.00058 C 1.48241 2.44585 -0.00294 C 2.86401 2.43511 -0.00418 H 3.43236 3.35926 -0.00736 H 0.97542 3.40319 -0.00484 H 3.43236 -3.35926 -0.00736 H 0.97542 -3.40319 -0.00484 C -1.48241 2.44585 0.00294 C -0.72454 1.24843 0.00058 C -1.42647 0. 0.00023 C -2.86401 2.43511 0.00418 H -0.97542 3.40319 0.00484 C -0.72454 -1.24843 0.00058 H -3.43236 3.35926 0.00736 C -2.86401 -2.43511 0.00418 C -1.48241 -2.44585 0.00294 H -3.43236 -3.35926 0.00736 H -0.97542 -3.40319 0.00484 C -2.86435 0. -0.00056 C -3.57386 -1.22716 0.0003 C -5.03556 -1.25094 0.00286 C -5.03556 1.25094 0.00286 C -3.57386 1.22716 0.0003 O -5.70562 -2.28874 0.01818 O -5.70562 2.28874 0.01818 O 5.70562 -2.28874 -0.01818 O 5.70562 2.28874 -0.01818 N -5.68101 0. -0.01667 N 5.68101 0. 0.01668 C -7.14182 0. -0.02571 H -7.4815 0.90286 -0.53044 H -7.4815 -0.90286 -0.53044 H -7.54083 0. 0.9953 C 7.14182 0. 0.02571 H 7.4815 0.90286 0.53045 H 7.4815 -0.90286 0.53045 H 7.54083 0. -0.99529 NAtoms= 90 NQM= 90 NQMF= 0 NMic= 0 NMicF= 0 NTot= 90. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 12 12 12 32 1 1 1 12 12 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 31.9720718 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 NucSpn= 0 0 0 0 0 1 1 1 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 32 12 1 12 1 12 12 32 12 1 AtmWgt= 31.9720718 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 31.9720718 12.0000000 1.0078250 NucSpn= 0 0 1 0 1 0 0 0 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 Atom 21 22 23 24 25 26 27 28 29 30 IAtWgt= 12 1 12 12 32 12 1 12 1 12 AtmWgt= 12.0000000 1.0078250 12.0000000 12.0000000 31.9720718 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 NucSpn= 0 1 0 0 0 0 1 0 1 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 Atom 31 32 33 34 35 36 37 38 39 40 IAtWgt= 12 32 12 1 12 1 12 12 32 12 AtmWgt= 12.0000000 31.9720718 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 31.9720718 12.0000000 NucSpn= 0 0 0 1 0 1 0 0 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 Atom 41 42 43 44 45 46 47 48 49 50 IAtWgt= 1 12 1 1 12 12 12 12 12 12 AtmWgt= 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 NucSpn= 1 0 1 1 0 0 0 0 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 Atom 51 52 53 54 55 56 57 58 59 60 IAtWgt= 12 12 12 12 12 12 1 1 1 1 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 0 0 0 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 Atom 61 62 63 64 65 66 67 68 69 70 IAtWgt= 12 12 12 12 1 12 1 12 12 1 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 NucSpn= 0 0 0 0 1 0 1 0 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 0.0000000 2.7928460 Atom 71 72 73 74 75 76 77 78 79 80 IAtWgt= 1 12 12 12 12 12 16 16 16 16 AtmWgt= 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 NucSpn= 1 0 0 0 0 0 0 0 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 Atom 81 82 83 84 85 86 87 88 89 90 IAtWgt= 14 14 12 1 1 1 12 1 1 1 AtmWgt= 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 NucSpn= 2 2 0 1 1 1 0 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 2.0440000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.4037610 0.4037610 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 Leave Link 101 at Thu Aug 25 12:41:42 2011, MaxMem= 33554432 cpu: 1.0 (Enter /afs/.pdc.kth.se/pdc/vol/gaussian/G09RevA.02/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C50H28N2O4S6 Framework group C1[X(C50H28N2O4S6)] Deg. of freedom 264 Full point group C1 NOp 1 Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 14.991890 3.912915 3.499871 2 6 0 14.484739 2.635283 3.500137 3 6 0 13.071898 2.610788 3.500224 4 6 0 12.497356 3.874935 3.500032 5 16 0 13.749834 5.110365 3.499797 6 1 0 16.029100 4.218885 3.499740 7 1 0 15.106357 1.748445 3.500251 8 1 0 12.489259 1.696328 3.500427 9 6 0 11.109729 4.228790 3.500040 10 6 0 10.540926 5.505549 3.500117 11 16 0 9.858444 3.002191 3.499941 12 6 0 9.145603 5.500047 3.500114 13 1 0 11.136110 6.410928 3.500199 14 6 0 8.584532 4.219263 3.500041 15 1 0 8.546397 6.403600 3.500189 16 6 0 7.214494 3.854450 3.500033 17 6 0 6.657524 2.565409 3.500034 18 16 0 5.941006 5.066522 3.500007 19 6 0 5.268170 2.552625 3.500031 20 1 0 7.264122 1.667382 3.500051 21 6 0 4.686325 3.830378 3.500026 22 1 0 4.679367 1.642527 3.500042 23 6 0 3.313675 4.169622 3.500026 24 6 0 2.731830 5.447375 3.500040 25 16 0 2.058994 2.933478 3.499998 26 6 0 1.342476 5.434591 3.500039 27 1 0 3.320633 6.357473 3.500058 28 6 0 0.785506 4.145551 3.500024 29 1 0 0.735878 6.332618 3.500058 30 6 0 -0.584532 3.780737 3.500023 31 6 0 -1.145603 2.499952 3.500057 32 16 0 -1.858444 4.997809 3.499967 33 6 0 -2.540926 2.494451 3.500049 34 1 0 -0.546397 1.596400 3.500098 35 6 0 -3.109729 3.771210 3.500011 36 1 0 -3.136110 1.589072 3.500087 37 6 0 -4.497356 4.125065 3.499998 38 6 0 -5.071898 5.389212 3.500130 39 16 0 -5.749834 2.889635 3.499775 40 6 0 -6.484739 5.364717 3.500091 41 1 0 -4.489259 6.303671 3.500278 42 6 0 -6.991890 4.087085 3.499930 43 1 0 -7.106357 6.251555 3.500193 44 1 0 -8.029100 3.781114 3.499873 45 6 0 5.035559 -1.250938 -0.002859 46 6 0 3.573864 -1.227158 -0.000301 47 6 0 2.864346 0.000000 0.000561 48 6 0 3.573864 1.227158 -0.000301 49 6 0 5.035559 1.250938 -0.002858 50 6 0 2.864011 -2.435111 -0.004181 51 6 0 1.426469 0.000000 -0.000229 52 6 0 0.724542 -1.248425 -0.000583 53 6 0 1.482407 -2.445853 -0.002939 54 6 0 0.724542 1.248425 -0.000583 55 6 0 1.482407 2.445853 -0.002939 56 6 0 2.864011 2.435111 -0.004181 57 1 0 3.432365 3.359264 -0.007358 58 1 0 0.975416 3.403192 -0.004842 59 1 0 3.432365 -3.359264 -0.007358 60 1 0 0.975416 -3.403192 -0.004843 61 6 0 -1.482408 2.445853 0.002937 62 6 0 -0.724542 1.248425 0.000582 63 6 0 -1.426469 0.000000 0.000228 64 6 0 -2.864011 2.435111 0.004180 65 1 0 -0.975416 3.403192 0.004841 66 6 0 -0.724542 -1.248425 0.000582 67 1 0 -3.432365 3.359264 0.007356 68 6 0 -2.864011 -2.435111 0.004180 69 6 0 -1.482408 -2.445853 0.002937 70 1 0 -3.432365 -3.359264 0.007356 71 1 0 -0.975416 -3.403192 0.004841 72 6 0 -2.864346 0.000000 -0.000562 73 6 0 -3.573864 -1.227158 0.000300 74 6 0 -5.035558 -1.250938 0.002858 75 6 0 -5.035558 1.250938 0.002858 76 6 0 -3.573864 1.227158 0.000300 77 8 0 -5.705615 -2.288736 0.018178 78 8 0 -5.705615 2.288736 0.018178 79 8 0 5.705615 -2.288736 -0.018178 80 8 0 5.705616 2.288736 -0.018178 81 7 0 -5.681013 0.000000 -0.016672 82 7 0 5.681013 0.000000 0.016676 83 6 0 -7.141817 0.000000 -0.025707 84 1 0 -7.481501 0.902862 -0.530443 85 1 0 -7.481501 -0.902862 -0.530445 86 1 0 -7.540827 -0.000001 0.995296 87 6 0 7.141817 0.000000 0.025714 88 1 0 7.481500 0.902862 0.530451 89 1 0 7.481500 -0.902862 0.530452 90 1 0 7.540829 -0.000001 -0.995288 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0689506 0.0145138 0.0123747 Leave Link 202 at Thu Aug 25 12:41:42 2011, MaxMem= 33554432 cpu: 0.0 (Enter /afs/.pdc.kth.se/pdc/vol/gaussian/G09RevA.02/g09/l301.exe) Standard basis: 6-31G(d,p) (6D, 7F) Coordinates in L301: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 14.991890 3.912915 3.499871 2 6 0 14.484739 2.635283 3.500137 3 6 0 13.071898 2.610788 3.500224 4 6 0 12.497356 3.874935 3.500032 5 16 0 13.749834 5.110365 3.499797 6 1 0 16.029100 4.218885 3.499740 7 1 0 15.106357 1.748445 3.500251 8 1 0 12.489259 1.696328 3.500427 9 6 0 11.109729 4.228790 3.500040 10 6 0 10.540926 5.505549 3.500117 11 16 0 9.858444 3.002191 3.499941 12 6 0 9.145603 5.500047 3.500114 13 1 0 11.136110 6.410928 3.500199 14 6 0 8.584532 4.219263 3.500041 15 1 0 8.546397 6.403600 3.500189 16 6 0 7.214494 3.854450 3.500033 17 6 0 6.657524 2.565409 3.500034 18 16 0 5.941006 5.066522 3.500007 19 6 0 5.268170 2.552625 3.500031 20 1 0 7.264122 1.667382 3.500051 21 6 0 4.686325 3.830378 3.500026 22 1 0 4.679367 1.642527 3.500042 23 6 0 3.313675 4.169622 3.500026 24 6 0 2.731830 5.447375 3.500040 25 16 0 2.058994 2.933478 3.499998 26 6 0 1.342476 5.434591 3.500039 27 1 0 3.320633 6.357473 3.500058 28 6 0 0.785506 4.145551 3.500024 29 1 0 0.735878 6.332618 3.500058 30 6 0 -0.584532 3.780737 3.500023 31 6 0 -1.145603 2.499952 3.500057 32 16 0 -1.858444 4.997809 3.499967 33 6 0 -2.540926 2.494451 3.500049 34 1 0 -0.546397 1.596400 3.500098 35 6 0 -3.109729 3.771210 3.500011 36 1 0 -3.136110 1.589072 3.500087 37 6 0 -4.497356 4.125065 3.499998 38 6 0 -5.071898 5.389212 3.500130 39 16 0 -5.749834 2.889635 3.499775 40 6 0 -6.484739 5.364717 3.500091 41 1 0 -4.489259 6.303671 3.500278 42 6 0 -6.991890 4.087085 3.499930 43 1 0 -7.106357 6.251555 3.500193 44 1 0 -8.029100 3.781114 3.499873 45 6 0 5.035559 -1.250938 -0.002859 46 6 0 3.573864 -1.227158 -0.000301 47 6 0 2.864346 0.000000 0.000561 48 6 0 3.573864 1.227158 -0.000301 49 6 0 5.035559 1.250938 -0.002858 50 6 0 2.864011 -2.435111 -0.004181 51 6 0 1.426469 0.000000 -0.000229 52 6 0 0.724542 -1.248425 -0.000583 53 6 0 1.482407 -2.445853 -0.002939 54 6 0 0.724542 1.248425 -0.000583 55 6 0 1.482407 2.445853 -0.002939 56 6 0 2.864011 2.435111 -0.004181 57 1 0 3.432365 3.359264 -0.007358 58 1 0 0.975416 3.403192 -0.004842 59 1 0 3.432365 -3.359264 -0.007358 60 1 0 0.975416 -3.403192 -0.004843 61 6 0 -1.482408 2.445853 0.002937 62 6 0 -0.724542 1.248425 0.000582 63 6 0 -1.426469 0.000000 0.000228 64 6 0 -2.864011 2.435111 0.004180 65 1 0 -0.975416 3.403192 0.004841 66 6 0 -0.724542 -1.248425 0.000582 67 1 0 -3.432365 3.359264 0.007356 68 6 0 -2.864011 -2.435111 0.004180 69 6 0 -1.482408 -2.445853 0.002937 70 1 0 -3.432365 -3.359264 0.007356 71 1 0 -0.975416 -3.403192 0.004841 72 6 0 -2.864346 0.000000 -0.000562 73 6 0 -3.573864 -1.227158 0.000300 74 6 0 -5.035558 -1.250938 0.002858 75 6 0 -5.035558 1.250938 0.002858 76 6 0 -3.573864 1.227158 0.000300 77 8 0 -5.705615 -2.288736 0.018178 78 8 0 -5.705615 2.288736 0.018178 79 8 0 5.705615 -2.288736 -0.018178 80 8 0 5.705616 2.288736 -0.018178 81 7 0 -5.681013 0.000000 -0.016672 82 7 0 5.681013 0.000000 0.016676 83 6 0 -7.141817 0.000000 -0.025707 84 1 0 -7.481501 0.902862 -0.530443 85 1 0 -7.481501 -0.902862 -0.530445 86 1 0 -7.540827 -0.000001 0.995296 87 6 0 7.141817 0.000000 0.025714 88 1 0 7.481500 0.902862 0.530451 89 1 0 7.481500 -0.902862 0.530452 90 1 0 7.540829 -0.000001 -0.995288 --------------------------------------------------------------------- FixB: optimizing general contractions. Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. IA= 1 NL= 1 NS= 0. IA= 1 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 1 NL= 2 NS= 1. IA= 1 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 1 NL= 1 NS= 1. IA= 1 L=2 SC=2 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 2 NL= 1 NS= 0. IA= 2 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 2 NL= 2 NS= 1. IA= 2 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 2 NL= 1 NS= 1. IA= 2 L=2 SC=2 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 3 NL= 1 NS= 0. IA= 3 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 3 NL= 2 NS= 1. IA= 3 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 3 NL= 1 NS= 1. IA= 3 L=2 SC=2 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 4 NL= 1 NS= 0. IA= 4 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 4 NL= 2 NS= 1. IA= 4 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 4 NL= 1 NS= 1. IA= 4 L=2 SC=2 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 5 NL= 1 NS= 0. IA= 5 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 5 NL= 3 NS= 1. IA= 5 L=1 SC=0 ISt= 1 NBk= 2 NP= 9 IndPr= 0. DoElim: L=1 select primitive 1 from 2 using 1 DoElim: L=1 select primitive 9 from 1 using 2 DoElim: L=1 select primitive 1 from 2 using 1 DoElim: L=1 select primitive 9 from 1 using 2 Delete L=1 primitive 7 from 2 C= 0.00D+00. Delete L=1 primitive 5 from 2 C= 0.00D+00. Delete L=1 primitive 4 from 2 C= 0.00D+00. Delete L=1 primitive 3 from 2 C= 0.00D+00. Delete L=1 primitive 2 from 2 C= 0.00D+00. Delete L=1 primitive 1 from 2 C= 0.00D+00. Delete L=1 primitive 9 from 1 C= 0.00D+00. Delete L=1 primitive 8 from 1 C= 0.00D+00. Delete L=1 primitive 6 from 1 C= 0.00D+00. IA= 5 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 9. IA= 5 NL= 1 NS= 1. IA= 5 L=2 SC=2 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 6 NL= 2 NS= 1. IA= 6 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 6 NL= 1 NS= 1. IA= 6 L=1 SC=1 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 7 NL= 2 NS= 1. IA= 7 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 7 NL= 1 NS= 1. IA= 7 L=1 SC=1 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 8 NL= 2 NS= 1. IA= 8 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 8 NL= 1 NS= 1. IA= 8 L=1 SC=1 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 9 NL= 1 NS= 0. IA= 9 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 9 NL= 2 NS= 1. IA= 9 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 9 NL= 1 NS= 1. IA= 9 L=2 SC=2 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 10 NL= 1 NS= 0. IA= 10 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 10 NL= 2 NS= 1. IA= 10 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 10 NL= 1 NS= 1. IA= 10 L=2 SC=2 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 11 NL= 1 NS= 0. IA= 11 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 11 NL= 3 NS= 1. IA= 11 L=1 SC=0 ISt= 1 NBk= 2 NP= 9 IndPr= 0. DoElim: L=1 select primitive 1 from 2 using 1 DoElim: L=1 select primitive 9 from 1 using 2 DoElim: L=1 select primitive 1 from 2 using 1 DoElim: L=1 select primitive 9 from 1 using 2 Delete L=1 primitive 7 from 2 C= 0.00D+00. Delete L=1 primitive 5 from 2 C= 0.00D+00. Delete L=1 primitive 4 from 2 C= 0.00D+00. Delete L=1 primitive 3 from 2 C= 0.00D+00. Delete L=1 primitive 2 from 2 C= 0.00D+00. Delete L=1 primitive 1 from 2 C= 0.00D+00. Delete L=1 primitive 9 from 1 C= 0.00D+00. Delete L=1 primitive 8 from 1 C= 0.00D+00. Delete L=1 primitive 6 from 1 C= 0.00D+00. IA= 11 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 9. IA= 11 NL= 1 NS= 1. IA= 11 L=2 SC=2 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 12 NL= 1 NS= 0. IA= 12 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 12 NL= 2 NS= 1. IA= 12 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 12 NL= 1 NS= 1. IA= 12 L=2 SC=2 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 13 NL= 2 NS= 1. IA= 13 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 13 NL= 1 NS= 1. IA= 13 L=1 SC=1 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 14 NL= 1 NS= 0. IA= 14 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 14 NL= 2 NS= 1. IA= 14 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 14 NL= 1 NS= 1. IA= 14 L=2 SC=2 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 15 NL= 2 NS= 1. IA= 15 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 15 NL= 1 NS= 1. IA= 15 L=1 SC=1 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 16 NL= 1 NS= 0. IA= 16 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 16 NL= 2 NS= 1. IA= 16 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 16 NL= 1 NS= 1. IA= 16 L=2 SC=2 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 17 NL= 1 NS= 0. IA= 17 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 17 NL= 2 NS= 1. IA= 17 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 17 NL= 1 NS= 1. IA= 17 L=2 SC=2 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 18 NL= 1 NS= 0. IA= 18 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 18 NL= 3 NS= 1. IA= 18 L=1 SC=0 ISt= 1 NBk= 2 NP= 9 IndPr= 0. DoElim: L=1 select primitive 1 from 2 using 1 DoElim: L=1 select primitive 9 from 1 using 2 DoElim: L=1 select primitive 1 from 2 using 1 DoElim: L=1 select primitive 9 from 1 using 2 Delete L=1 primitive 7 from 2 C= 0.00D+00. Delete L=1 primitive 5 from 2 C= 0.00D+00. Delete L=1 primitive 4 from 2 C= 0.00D+00. Delete L=1 primitive 3 from 2 C= 0.00D+00. Delete L=1 primitive 2 from 2 C= 0.00D+00. Delete L=1 primitive 1 from 2 C= 0.00D+00. Delete L=1 primitive 9 from 1 C= 0.00D+00. Delete L=1 primitive 8 from 1 C= 0.00D+00. Delete L=1 primitive 6 from 1 C= 0.00D+00. IA= 18 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 9. IA= 18 NL= 1 NS= 1. IA= 18 L=2 SC=2 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 19 NL= 1 NS= 0. IA= 19 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 19 NL= 2 NS= 1. IA= 19 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 19 NL= 1 NS= 1. IA= 19 L=2 SC=2 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 20 NL= 2 NS= 1. IA= 20 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 20 NL= 1 NS= 1. IA= 20 L=1 SC=1 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 21 NL= 1 NS= 0. IA= 21 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 21 NL= 2 NS= 1. IA= 21 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 21 NL= 1 NS= 1. IA= 21 L=2 SC=2 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 22 NL= 2 NS= 1. IA= 22 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 22 NL= 1 NS= 1. IA= 22 L=1 SC=1 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 23 NL= 1 NS= 0. IA= 23 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 23 NL= 2 NS= 1. IA= 23 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 23 NL= 1 NS= 1. IA= 23 L=2 SC=2 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 24 NL= 1 NS= 0. IA= 24 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 24 NL= 2 NS= 1. IA= 24 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 24 NL= 1 NS= 1. IA= 24 L=2 SC=2 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 25 NL= 1 NS= 0. IA= 25 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 25 NL= 3 NS= 1. IA= 25 L=1 SC=0 ISt= 1 NBk= 2 NP= 9 IndPr= 0. DoElim: L=1 select primitive 1 from 2 using 1 DoElim: L=1 select primitive 9 from 1 using 2 DoElim: L=1 select primitive 1 from 2 using 1 DoElim: L=1 select primitive 9 from 1 using 2 Delete L=1 primitive 7 from 2 C= 0.00D+00. Delete L=1 primitive 5 from 2 C= 0.00D+00. Delete L=1 primitive 4 from 2 C= 0.00D+00. Delete L=1 primitive 3 from 2 C= 0.00D+00. Delete L=1 primitive 2 from 2 C= 0.00D+00. Delete L=1 primitive 1 from 2 C= 0.00D+00. Delete L=1 primitive 9 from 1 C= 0.00D+00. Delete L=1 primitive 8 from 1 C= 0.00D+00. Delete L=1 primitive 6 from 1 C= 0.00D+00. IA= 25 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 9. IA= 25 NL= 1 NS= 1. IA= 25 L=2 SC=2 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 26 NL= 1 NS= 0. IA= 26 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 26 NL= 2 NS= 1. IA= 26 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 26 NL= 1 NS= 1. IA= 26 L=2 SC=2 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 27 NL= 2 NS= 1. IA= 27 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 27 NL= 1 NS= 1. IA= 27 L=1 SC=1 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 28 NL= 1 NS= 0. IA= 28 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 28 NL= 2 NS= 1. IA= 28 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 28 NL= 1 NS= 1. IA= 28 L=2 SC=2 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 29 NL= 2 NS= 1. IA= 29 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 29 NL= 1 NS= 1. IA= 29 L=1 SC=1 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 30 NL= 1 NS= 0. IA= 30 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 30 NL= 2 NS= 1. IA= 30 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 30 NL= 1 NS= 1. IA= 30 L=2 SC=2 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 31 NL= 1 NS= 0. IA= 31 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 31 NL= 2 NS= 1. IA= 31 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 31 NL= 1 NS= 1. IA= 31 L=2 SC=2 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 32 NL= 1 NS= 0. IA= 32 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 32 NL= 3 NS= 1. IA= 32 L=1 SC=0 ISt= 1 NBk= 2 NP= 9 IndPr= 0. DoElim: L=1 select primitive 1 from 2 using 1 DoElim: L=1 select primitive 9 from 1 using 2 DoElim: L=1 select primitive 1 from 2 using 1 DoElim: L=1 select primitive 9 from 1 using 2 Delete L=1 primitive 7 from 2 C= 0.00D+00. Delete L=1 primitive 5 from 2 C= 0.00D+00. Delete L=1 primitive 4 from 2 C= 0.00D+00. Delete L=1 primitive 3 from 2 C= 0.00D+00. Delete L=1 primitive 2 from 2 C= 0.00D+00. Delete L=1 primitive 1 from 2 C= 0.00D+00. Delete L=1 primitive 9 from 1 C= 0.00D+00. Delete L=1 primitive 8 from 1 C= 0.00D+00. Delete L=1 primitive 6 from 1 C= 0.00D+00. IA= 32 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 9. IA= 32 NL= 1 NS= 1. IA= 32 L=2 SC=2 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 33 NL= 1 NS= 0. IA= 33 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 33 NL= 2 NS= 1. IA= 33 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 33 NL= 1 NS= 1. IA= 33 L=2 SC=2 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 34 NL= 2 NS= 1. IA= 34 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 34 NL= 1 NS= 1. IA= 34 L=1 SC=1 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 35 NL= 1 NS= 0. IA= 35 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 35 NL= 2 NS= 1. IA= 35 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 35 NL= 1 NS= 1. IA= 35 L=2 SC=2 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 36 NL= 2 NS= 1. IA= 36 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 36 NL= 1 NS= 1. IA= 36 L=1 SC=1 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 37 NL= 1 NS= 0. IA= 37 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 37 NL= 2 NS= 1. IA= 37 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 37 NL= 1 NS= 1. IA= 37 L=2 SC=2 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 38 NL= 1 NS= 0. IA= 38 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 38 NL= 2 NS= 1. IA= 38 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 38 NL= 1 NS= 1. IA= 38 L=2 SC=2 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 39 NL= 1 NS= 0. IA= 39 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 39 NL= 3 NS= 1. IA= 39 L=1 SC=0 ISt= 1 NBk= 2 NP= 9 IndPr= 0. DoElim: L=1 select primitive 1 from 2 using 1 DoElim: L=1 select primitive 9 from 1 using 2 DoElim: L=1 select primitive 1 from 2 using 1 DoElim: L=1 select primitive 9 from 1 using 2 Delete L=1 primitive 7 from 2 C= 0.00D+00. Delete L=1 primitive 5 from 2 C= 0.00D+00. Delete L=1 primitive 4 from 2 C= 0.00D+00. Delete L=1 primitive 3 from 2 C= 0.00D+00. Delete L=1 primitive 2 from 2 C= 0.00D+00. Delete L=1 primitive 1 from 2 C= 0.00D+00. Delete L=1 primitive 9 from 1 C= 0.00D+00. Delete L=1 primitive 8 from 1 C= 0.00D+00. Delete L=1 primitive 6 from 1 C= 0.00D+00. IA= 39 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 9. IA= 39 NL= 1 NS= 1. IA= 39 L=2 SC=2 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 40 NL= 1 NS= 0. IA= 40 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 40 NL= 2 NS= 1. IA= 40 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 40 NL= 1 NS= 1. IA= 40 L=2 SC=2 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 41 NL= 2 NS= 1. IA= 41 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 41 NL= 1 NS= 1. IA= 41 L=1 SC=1 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 42 NL= 1 NS= 0. IA= 42 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 42 NL= 2 NS= 1. IA= 42 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 42 NL= 1 NS= 1. IA= 42 L=2 SC=2 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 43 NL= 2 NS= 1. IA= 43 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 43 NL= 1 NS= 1. IA= 43 L=1 SC=1 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 44 NL= 2 NS= 1. IA= 44 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 44 NL= 1 NS= 1. IA= 44 L=1 SC=1 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 45 NL= 1 NS= 0. IA= 45 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 45 NL= 2 NS= 1. IA= 45 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 45 NL= 1 NS= 1. IA= 45 L=2 SC=2 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 46 NL= 1 NS= 0. IA= 46 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 46 NL= 2 NS= 1. IA= 46 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 46 NL= 1 NS= 1. IA= 46 L=2 SC=2 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 47 NL= 1 NS= 0. IA= 47 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 47 NL= 2 NS= 1. IA= 47 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 47 NL= 1 NS= 1. IA= 47 L=2 SC=2 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 48 NL= 1 NS= 0. IA= 48 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 48 NL= 2 NS= 1. IA= 48 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 48 NL= 1 NS= 1. IA= 48 L=2 SC=2 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 49 NL= 1 NS= 0. IA= 49 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 49 NL= 2 NS= 1. IA= 49 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 49 NL= 1 NS= 1. IA= 49 L=2 SC=2 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 50 NL= 1 NS= 0. IA= 50 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 50 NL= 2 NS= 1. IA= 50 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 50 NL= 1 NS= 1. IA= 50 L=2 SC=2 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 51 NL= 1 NS= 0. IA= 51 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 51 NL= 2 NS= 1. IA= 51 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 51 NL= 1 NS= 1. IA= 51 L=2 SC=2 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 52 NL= 1 NS= 0. IA= 52 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 52 NL= 2 NS= 1. IA= 52 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 52 NL= 1 NS= 1. IA= 52 L=2 SC=2 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 53 NL= 1 NS= 0. IA= 53 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 53 NL= 2 NS= 1. IA= 53 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 53 NL= 1 NS= 1. IA= 53 L=2 SC=2 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 54 NL= 1 NS= 0. IA= 54 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 54 NL= 2 NS= 1. IA= 54 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 54 NL= 1 NS= 1. IA= 54 L=2 SC=2 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 55 NL= 1 NS= 0. IA= 55 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 55 NL= 2 NS= 1. IA= 55 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 55 NL= 1 NS= 1. IA= 55 L=2 SC=2 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 56 NL= 1 NS= 0. IA= 56 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 56 NL= 2 NS= 1. IA= 56 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 56 NL= 1 NS= 1. IA= 56 L=2 SC=2 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 57 NL= 2 NS= 1. IA= 57 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 57 NL= 1 NS= 1. IA= 57 L=1 SC=1 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 58 NL= 2 NS= 1. IA= 58 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 58 NL= 1 NS= 1. IA= 58 L=1 SC=1 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 59 NL= 2 NS= 1. IA= 59 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 59 NL= 1 NS= 1. IA= 59 L=1 SC=1 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 60 NL= 2 NS= 1. IA= 60 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 60 NL= 1 NS= 1. IA= 60 L=1 SC=1 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 61 NL= 1 NS= 0. IA= 61 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 61 NL= 2 NS= 1. IA= 61 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 61 NL= 1 NS= 1. IA= 61 L=2 SC=2 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 62 NL= 1 NS= 0. IA= 62 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 62 NL= 2 NS= 1. IA= 62 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 62 NL= 1 NS= 1. IA= 62 L=2 SC=2 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 63 NL= 1 NS= 0. IA= 63 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 63 NL= 2 NS= 1. IA= 63 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 63 NL= 1 NS= 1. IA= 63 L=2 SC=2 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 64 NL= 1 NS= 0. IA= 64 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 64 NL= 2 NS= 1. IA= 64 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 64 NL= 1 NS= 1. IA= 64 L=2 SC=2 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 65 NL= 2 NS= 1. IA= 65 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 65 NL= 1 NS= 1. IA= 65 L=1 SC=1 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 66 NL= 1 NS= 0. IA= 66 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 66 NL= 2 NS= 1. IA= 66 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 66 NL= 1 NS= 1. IA= 66 L=2 SC=2 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 67 NL= 2 NS= 1. IA= 67 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 67 NL= 1 NS= 1. IA= 67 L=1 SC=1 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 68 NL= 1 NS= 0. IA= 68 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 68 NL= 2 NS= 1. IA= 68 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 68 NL= 1 NS= 1. IA= 68 L=2 SC=2 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 69 NL= 1 NS= 0. IA= 69 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 69 NL= 2 NS= 1. IA= 69 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 69 NL= 1 NS= 1. IA= 69 L=2 SC=2 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 70 NL= 2 NS= 1. IA= 70 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 70 NL= 1 NS= 1. IA= 70 L=1 SC=1 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 71 NL= 2 NS= 1. IA= 71 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 71 NL= 1 NS= 1. IA= 71 L=1 SC=1 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 72 NL= 1 NS= 0. IA= 72 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 72 NL= 2 NS= 1. IA= 72 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 72 NL= 1 NS= 1. IA= 72 L=2 SC=2 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 73 NL= 1 NS= 0. IA= 73 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 73 NL= 2 NS= 1. IA= 73 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 73 NL= 1 NS= 1. IA= 73 L=2 SC=2 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 74 NL= 1 NS= 0. IA= 74 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 74 NL= 2 NS= 1. IA= 74 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 74 NL= 1 NS= 1. IA= 74 L=2 SC=2 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 75 NL= 1 NS= 0. IA= 75 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 75 NL= 2 NS= 1. IA= 75 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 75 NL= 1 NS= 1. IA= 75 L=2 SC=2 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 76 NL= 1 NS= 0. IA= 76 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 76 NL= 2 NS= 1. IA= 76 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 76 NL= 1 NS= 1. IA= 76 L=2 SC=2 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 77 NL= 1 NS= 0. IA= 77 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 77 NL= 2 NS= 1. IA= 77 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 77 NL= 1 NS= 1. IA= 77 L=2 SC=2 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 78 NL= 1 NS= 0. IA= 78 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 78 NL= 2 NS= 1. IA= 78 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 78 NL= 1 NS= 1. IA= 78 L=2 SC=2 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 79 NL= 1 NS= 0. IA= 79 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 79 NL= 2 NS= 1. IA= 79 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 79 NL= 1 NS= 1. IA= 79 L=2 SC=2 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 80 NL= 1 NS= 0. IA= 80 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 80 NL= 2 NS= 1. IA= 80 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 80 NL= 1 NS= 1. IA= 80 L=2 SC=2 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 81 NL= 1 NS= 0. IA= 81 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 81 NL= 2 NS= 1. IA= 81 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 81 NL= 1 NS= 1. IA= 81 L=2 SC=2 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 82 NL= 1 NS= 0. IA= 82 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 82 NL= 2 NS= 1. IA= 82 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 82 NL= 1 NS= 1. IA= 82 L=2 SC=2 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 83 NL= 1 NS= 0. IA= 83 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 83 NL= 2 NS= 1. IA= 83 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 83 NL= 1 NS= 1. IA= 83 L=2 SC=2 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 84 NL= 2 NS= 1. IA= 84 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 84 NL= 1 NS= 1. IA= 84 L=1 SC=1 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 85 NL= 2 NS= 1. IA= 85 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 85 NL= 1 NS= 1. IA= 85 L=1 SC=1 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 86 NL= 2 NS= 1. IA= 86 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 86 NL= 1 NS= 1. IA= 86 L=1 SC=1 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 87 NL= 1 NS= 0. IA= 87 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 87 NL= 2 NS= 1. IA= 87 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 87 NL= 1 NS= 1. IA= 87 L=2 SC=2 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 88 NL= 2 NS= 1. IA= 88 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 88 NL= 1 NS= 1. IA= 88 L=1 SC=1 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 89 NL= 2 NS= 1. IA= 89 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 89 NL= 1 NS= 1. IA= 89 L=1 SC=1 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 90 NL= 2 NS= 1. IA= 90 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 90 NL= 1 NS= 1. IA= 90 L=1 SC=1 ISt= 0 NBk= 0 NP= 0 IndPr= 0. LdAtmC: AtmChg= 6.000000 6.000000 6.000000 6.000000 16.000000 LdAtmC: AtmChg= 1.000000 1.000000 1.000000 6.000000 6.000000 LdAtmC: AtmChg= 16.000000 6.000000 1.000000 6.000000 1.000000 LdAtmC: AtmChg= 6.000000 6.000000 16.000000 6.000000 1.000000 LdAtmC: AtmChg= 6.000000 1.000000 6.000000 6.000000 16.000000 LdAtmC: AtmChg= 6.000000 1.000000 6.000000 1.000000 6.000000 LdAtmC: AtmChg= 6.000000 16.000000 6.000000 1.000000 6.000000 LdAtmC: AtmChg= 1.000000 6.000000 6.000000 16.000000 6.000000 LdAtmC: AtmChg= 1.000000 6.000000 1.000000 1.000000 6.000000 LdAtmC: AtmChg= 6.000000 6.000000 6.000000 6.000000 6.000000 LdAtmC: AtmChg= 6.000000 6.000000 6.000000 6.000000 6.000000 LdAtmC: AtmChg= 6.000000 1.000000 1.000000 1.000000 1.000000 LdAtmC: AtmChg= 6.000000 6.000000 6.000000 6.000000 1.000000 LdAtmC: AtmChg= 6.000000 1.000000 6.000000 6.000000 1.000000 LdAtmC: AtmChg= 1.000000 6.000000 6.000000 6.000000 6.000000 LdAtmC: AtmChg= 6.000000 8.000000 8.000000 8.000000 8.000000 LdAtmC: AtmChg= 7.000000 7.000000 6.000000 1.000000 1.000000 LdAtmC: AtmChg= 1.000000 6.000000 1.000000 1.000000 1.000000 AtZEff= -3.6000000 -3.6000000 -3.6000000 -3.6000000 -13.6000000 AtZEff= -1.0000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 AtZEff= -13.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 AtZEff= -3.6000000 -3.6000000 -13.6000000 -3.6000000 -1.0000000 AtZEff= -3.6000000 -1.0000000 -3.6000000 -3.6000000 -13.6000000 AtZEff= -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 AtZEff= -3.6000000 -13.6000000 -3.6000000 -1.0000000 -3.6000000 AtZEff= -1.0000000 -3.6000000 -3.6000000 -13.6000000 -3.6000000 AtZEff= -1.0000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 AtZEff= -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 AtZEff= -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 AtZEff= -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 AtZEff= -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 AtZEff= -3.6000000 -1.0000000 -3.6000000 -3.6000000 -1.0000000 AtZEff= -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 AtZEff= -3.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 AtZEff= -4.5500000 -4.5500000 -3.6000000 -1.0000000 -1.0000000 AtZEff= -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 1094 basis functions, 2076 primitive gaussians, 1094 cartesian basis functions 235 alpha electrons 235 beta electrons nuclear repulsion energy 9692.5954429025 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 90 NActive= 90 NUniq= 90 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=T Big=T Leave Link 301 at Thu Aug 25 12:41:43 2011, MaxMem= 33554432 cpu: 0.8 (Enter /afs/.pdc.kth.se/pdc/vol/gaussian/G09RevA.02/g09/l302.exe) 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. Entering OneElI... Calculate overlap and kinetic energy integrals NBasis =1094 MinDer = 0 MaxDer = 0 Requested accuracy = 0.1000D-12 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. PrsmSu: NPrtUS= 6 ThrOK=T IAlg=1 PRISM was handed 3187404 working-precision words and 28286 shell-pairs PRISM was handed 3187404 working-precision words and 28286 shell-pairs PRISM was handed 3187404 working-precision words and 28286 shell-pairs PRISM was handed 3187404 working-precision words and 28286 shell-pairs PRISM was handed 3187404 working-precision words and 28286 shell-pairs PRISM was handed 3187404 working-precision words and 28286 shell-pairs IPart= 4 NShTot= 4695 NBatch= 64 AvBLen= 73.4 IPart= 2 NShTot= 4717 NBatch= 69 AvBLen= 68.4 IPart= 5 NShTot= 4689 NBatch= 63 AvBLen= 74.4 IPart= 1 NShTot= 4732 NBatch= 70 AvBLen= 67.6 IPart= 0 NShTot= 4742 NBatch= 71 AvBLen= 66.8 IPart= 3 NShTot= 4711 NBatch= 68 AvBLen= 69.3 *** Overlap *** 1 2 3 4 5 1 0.100000D+01 2 0.219059D+00 0.100000D+01 3 0.000000D+00 0.000000D+00 0.100000D+01 4 0.000000D+00 0.000000D+00 0.000000D+00 0.100000D+01 5 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.100000D+01 6 0.184261D+00 0.812273D+00 0.000000D+00 0.000000D+00 0.000000D+00 7 0.000000D+00 0.000000D+00 0.569754D+00 0.000000D+00 0.000000D+00 8 0.000000D+00 0.000000D+00 0.000000D+00 0.569754D+00 0.000000D+00 9 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.569754D+00 10 0.791027D-01 0.710235D+00 0.000000D+00 0.000000D+00 0.000000D+00 11 0.791027D-01 0.710235D+00 0.000000D+00 0.000000D+00 0.000000D+00 12 0.791027D-01 0.710235D+00 0.000000D+00 0.000000D+00 0.000000D+00 13 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 14 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 16 0.306941D-05 0.170013D-01 -0.140045D-01 -0.352807D-01 0.734729D-05 17 0.170013D-01 0.189209D+00 -0.984347D-01 -0.247980D+00 0.516425D-04 18 0.140045D-01 0.984347D-01 0.479733D-01 -0.147214D+00 0.306577D-04 19 0.352807D-01 0.247980D+00 -0.147214D+00 -0.264458D+00 0.772341D-04 20 -0.734729D-05 -0.516425D-04 0.306577D-04 0.772341D-04 0.106409D+00 21 0.614703D-01 0.346733D+00 -0.920607D-01 -0.231923D+00 0.482985D-04 22 0.466598D-01 0.204563D+00 0.177276D+00 -0.142557D+00 0.296878D-04 23 0.117547D+00 0.515343D+00 -0.142557D+00 -0.125271D+00 0.747906D-04 24 -0.244795D-04 -0.107321D-03 0.296878D-04 0.747906D-04 0.233863D+00 25 0.698681D-02 0.116352D+00 0.155815D-03 -0.181625D+00 0.378238D-04 26 0.393054D-01 0.285134D+00 -0.196778D+00 -0.313712D+00 0.103237D-03 27 0.942065D-03 0.847832D-01 -0.487750D-01 -0.122876D+00 -0.123164D-04 28 0.263759D-01 0.137747D+00 0.558753D-01 -0.193777D+00 0.533852D-04 29 -0.549285D-05 -0.286862D-04 -0.116362D-04 0.533852D-04 0.625712D-01 30 -0.138378D-04 -0.722673D-04 0.533852D-04 0.101663D-03 0.157632D+00 31 0.000000D+00 0.427015D-04 -0.130298D-03 -0.883674D-04 0.000000D+00 32 0.427015D-04 0.691041D-02 -0.122602D-01 -0.831479D-02 0.225467D-05 33 0.130298D-03 0.122602D-01 -0.192032D-01 -0.150965D-01 0.409362D-05 34 0.883674D-04 0.831479D-02 -0.150965D-01 -0.718176D-02 0.277627D-05 35 0.000000D+00 -0.225467D-05 0.409362D-05 0.277627D-05 0.305656D-02 36 0.808979D-02 0.712944D-01 -0.677557D-01 -0.459515D-01 0.124604D-04 37 0.232319D-01 0.160184D+00 -0.111299D+00 -0.106316D+00 0.288291D-04 38 0.157557D-01 0.108636D+00 -0.106316D+00 -0.266385D-01 0.195517D-04 39 -0.427238D-05 -0.294582D-04 0.288291D-04 0.195517D-04 0.454644D-01 40 0.222587D-04 0.102529D-01 -0.172526D-01 -0.146144D-01 0.396290D-05 41 0.103981D-04 0.553226D-02 -0.116089D-01 -0.495932D-02 0.213490D-05 42 0.000000D+00 0.151183D-02 -0.314321D-02 -0.213171D-02 0.000000D+00 43 0.257980D-04 0.102678D-01 -0.190973D-01 -0.109422D-01 0.397608D-05 44 0.000000D+00 -0.278427D-05 0.517849D-05 0.397608D-05 0.372078D-02 45 0.000000D+00 -0.188827D-05 0.397608D-05 0.201230D-05 0.252341D-02 46 0.000000D+00 0.102070D-04 -0.403416D-04 0.000000D+00 0.000000D+00 47 0.102070D-04 0.306288D-02 -0.701355D-02 -0.106784D-03 0.000000D+00 48 0.403416D-04 0.701355D-02 -0.149663D-01 -0.248173D-03 0.105156D-05 49 0.000000D+00 0.106784D-03 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