Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10572. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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 D.01, 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, T. Keith, 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, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 17-May-2019 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\vg3217\Desktop\2ndyear_inorg_complab\Part 2\Cr_sym_opt _freq.chk Default route: MaxDisk=10GB -------------------------------------------------------------- # freq b3lyp/gen pop=nbo geom=connectivity gfinput pseudo=read -------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=2,74=-5,140=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=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cr 0. 0. 0. C 0. 0. 1.91541 C 0. 1.91541 0. C 1.91541 0. 0. C 0. 0. -1.91541 C 0. -1.91541 0. C -1.91541 0. 0. O 0. -3.06482 0. O 3.06482 0. 0. O 0. 3.06482 0. O 0. 0. 3.06482 O -3.06482 0. 0. O 0. 0. -3.06482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 24 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.915405 3 6 0 0.000000 1.915405 0.000000 4 6 0 1.915405 0.000000 0.000000 5 6 0 0.000000 0.000000 -1.915405 6 6 0 0.000000 -1.915405 0.000000 7 6 0 -1.915405 0.000000 0.000000 8 8 0 0.000000 -3.064821 0.000000 9 8 0 3.064821 0.000000 0.000000 10 8 0 0.000000 3.064821 0.000000 11 8 0 0.000000 0.000000 3.064821 12 8 0 -3.064821 0.000000 0.000000 13 8 0 0.000000 0.000000 -3.064821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cr 0.000000 2 C 1.915405 0.000000 3 C 1.915405 2.708792 0.000000 4 C 1.915405 2.708792 2.708792 0.000000 5 C 1.915405 3.830810 2.708792 2.708792 0.000000 6 C 1.915405 2.708792 3.830810 2.708792 2.708792 7 C 1.915405 2.708792 2.708792 3.830810 2.708792 8 O 3.064821 3.614126 4.980226 3.614126 3.614126 9 O 3.064821 3.614126 3.614126 1.149416 3.614126 10 O 3.064821 3.614126 1.149416 3.614126 3.614126 11 O 3.064821 1.149416 3.614126 3.614126 4.980226 12 O 3.064821 3.614126 3.614126 4.980226 3.614126 13 O 3.064821 4.980226 3.614126 3.614126 1.149416 6 7 8 9 10 6 C 0.000000 7 C 2.708792 0.000000 8 O 1.149416 3.614126 0.000000 9 O 3.614126 4.980226 4.334311 0.000000 10 O 4.980226 3.614126 6.129642 4.334311 0.000000 11 O 3.614126 3.614126 4.334311 4.334311 4.334311 12 O 3.614126 1.149416 4.334311 6.129642 4.334311 13 O 3.614126 3.614126 4.334311 4.334311 4.334311 11 12 13 11 O 0.000000 12 O 4.334311 0.000000 13 O 6.129642 4.334311 0.000000 Stoichiometry C6CrO6 Framework group OH[O(Cr),3C4(OC.CO)] Deg. of freedom 2 Full point group OH NOp 48 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 24 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.915405 3 6 0 0.000000 1.915405 0.000000 4 6 0 1.915405 0.000000 0.000000 5 6 0 0.000000 0.000000 -1.915405 6 6 0 0.000000 -1.915405 0.000000 7 6 0 -1.915405 0.000000 0.000000 8 8 0 0.000000 -3.064821 0.000000 9 8 0 3.064821 0.000000 0.000000 10 8 0 0.000000 3.064821 0.000000 11 8 0 0.000000 0.000000 3.064821 12 8 0 -3.064821 0.000000 0.000000 13 8 0 0.000000 0.000000 -3.064821 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6503645 0.6503645 0.6503645 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 24 14 D and up 1 329.2720539 -10.00000000 0.00000000 2 59.5487597 -57.94093980 0.00000000 2 14.8265966 -10.26232850 0.00000000 S - D 0 100.0260653 3.00000000 0.00000000 1 67.8468124 25.25345990 0.00000000 2 34.6771006 210.64723660 0.00000000 2 7.6757005 235.28195870 0.00000000 2 7.2077427 -152.53434610 0.00000000 P - D 0 47.9723321 5.00000000 0.00000000 1 59.6224873 5.63902660 0.00000000 2 26.0432600 164.83621980 0.00000000 2 6.5582692 106.01680180 0.00000000 2 6.1268236 -69.85854680 0.00000000 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 8 No pseudopotential on this center. 9 8 No pseudopotential on this center. 10 8 No pseudopotential on this center. 11 8 No pseudopotential on this center. 12 8 No pseudopotential on this center. 13 8 No pseudopotential on this center. ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 3 1.00 0.000000000000 0.1449000000D+01 -0.9746131246D-01 0.5496000000D+00 -0.3542048247D+00 0.1052000000D+00 0.1192073955D+01 S 3 1.00 0.000000000000 0.5361000000D+01 -0.3805688991D+00 0.1449000000D+01 0.7795624981D+00 0.5496000000D+00 0.4730776989D+00 S 1 1.00 0.000000000000 0.3640000000D-01 0.1000000000D+01 P 3 1.00 0.000000000000 0.1642000000D+02 -0.4613969753D-01 0.1914000000D+01 0.6109964672D+00 0.6241000000D+00 0.4859634739D+00 P 1 1.00 0.000000000000 0.6300000000D-01 0.1000000000D+01 P 1 1.00 0.000000000000 0.1900000000D-01 0.1000000000D+01 D 4 1.00 0.000000000000 0.2895000000D+02 0.3377870130D-01 0.7708000000D+01 0.1780345068D+00 0.2495000000D+01 0.4370008168D+00 0.7655000000D+00 0.5941795228D+00 D 1 1.00 0.000000000000 0.1889000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 9 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 10 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 11 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 12 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 13 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** There are 57 symmetry adapted cartesian basis functions of AG symmetry. There are 16 symmetry adapted cartesian basis functions of B1G symmetry. There are 16 symmetry adapted cartesian basis functions of B2G symmetry. There are 16 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 31 symmetry adapted cartesian basis functions of B1U symmetry. There are 31 symmetry adapted cartesian basis functions of B2U symmetry. There are 31 symmetry adapted cartesian basis functions of B3U symmetry. There are 49 symmetry adapted basis functions of AG symmetry. There are 16 symmetry adapted basis functions of B1G symmetry. There are 16 symmetry adapted basis functions of B2G symmetry. There are 16 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 29 symmetry adapted basis functions of B1U symmetry. There are 29 symmetry adapted basis functions of B2U symmetry. There are 29 symmetry adapted basis functions of B3U symmetry. 190 basis functions, 388 primitive gaussians, 204 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 796.7923327490 Hartrees. NAtoms= 13 NActive= 13 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 48 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11406 LenC2= 1492 LenP2D= 6834. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 190 RedAO= T EigKep= 6.22D-03 NBF= 49 16 16 16 6 29 29 29 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 49 16 16 16 6 29 29 29 ExpMin= 1.90D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (EG) (EG) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (EG) (EG) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) Virtual (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (T2U) (T2U) (T2U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (T1G) (T1G) (T1G) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T2U) (T2U) (T2U) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (T1G) (T1G) (T1G) (EG) (EG) (A1G) (A2U) (T2G) (T2G) (T2G) (EU) (EU) (A2G) (T2U) (T2U) (T2U) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (EG) (EG) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (EG) (EG) (A2U) (EU) (EU) (A2G) (T2U) (T2U) (T2U) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) The electronic state of the initial guess is 1-A1G. Keep R1 ints in memory in symmetry-blocked form, NReq=185937873. 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. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. EnCoef did 100 forward-backward iterations Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. EnCoef did 100 forward-backward iterations Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. EnCoef did 100 forward-backward iterations Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. EnCoef did 1 forward-backward iterations Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. EnCoef did 7 forward-backward iterations Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. SCF Done: E(RB3LYP) = -766.367706270 A.U. after 15 cycles NFock= 15 Conv=0.16D-09 -V/T= 2.0665 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 190 NBasis= 190 NAE= 49 NBE= 49 NFC= 0 NFV= 0 NROrb= 190 NOA= 49 NOB= 49 NVA= 141 NVB= 141 **** Warning!!: The largest alpha MO coefficient is 0.12362108D+02 48 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11406 LenC2= 1492 LenP2D= 6834. LDataN: DoStor=T MaxTD1= 5 Len= 102 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=185796540. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 5.76D-14 8.33D-09 XBig12= 1.87D+02 6.31D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 5.76D-14 8.33D-09 XBig12= 3.06D+01 1.18D+00. 12 vectors produced by pass 2 Test12= 5.76D-14 8.33D-09 XBig12= 2.30D+00 4.54D-01. 12 vectors produced by pass 3 Test12= 5.76D-14 8.33D-09 XBig12= 6.38D-01 1.60D-01. 12 vectors produced by pass 4 Test12= 5.76D-14 8.33D-09 XBig12= 1.71D-01 1.50D-01. 12 vectors produced by pass 5 Test12= 5.76D-14 8.33D-09 XBig12= 9.68D-02 9.01D-02. 12 vectors produced by pass 6 Test12= 5.76D-14 8.33D-09 XBig12= 1.24D-02 4.41D-02. 12 vectors produced by pass 7 Test12= 5.76D-14 8.33D-09 XBig12= 3.09D-04 5.23D-03. 12 vectors produced by pass 8 Test12= 5.76D-14 8.33D-09 XBig12= 4.95D-06 6.64D-04. 8 vectors produced by pass 9 Test12= 5.76D-14 8.33D-09 XBig12= 1.21D-07 7.53D-05. 3 vectors produced by pass 10 Test12= 5.76D-14 8.33D-09 XBig12= 1.72D-09 1.13D-05. 2 vectors produced by pass 11 Test12= 5.76D-14 8.33D-09 XBig12= 1.58D-11 8.30D-07. 1 vectors produced by pass 12 Test12= 5.76D-14 8.33D-09 XBig12= 8.66D-14 5.95D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 122 with 12 vectors. Isotropic polarizability for W= 0.000000 109.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (EG) (EG) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (EG) (EG) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) Virtual (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (T1G) (T1G) (T1G) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (T2U) (T2U) (T2U) (EG) (EG) (A1G) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (T1G) (T1G) (T1G) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (T1G) (T1G) (T1G) (EG) (EG) (A2U) (A1G) (EU) (EU) (T2G) (T2G) (T2G) (A2G) (T2U) (T2U) (T2U) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (EG) (EG) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (EG) (EG) (A2U) (EU) (EU) (A2G) (T2U) (T2U) (T2U) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -19.24870 -19.24870 -19.24862 -19.24862 -19.24862 Alpha occ. eigenvalues -- -19.24859 -10.32141 -10.32141 -10.32140 -10.32140 Alpha occ. eigenvalues -- -10.32140 -10.32136 -2.89538 -1.84782 -1.84782 Alpha occ. eigenvalues -- -1.84782 -1.15377 -1.15277 -1.15277 -1.15277 Alpha occ. eigenvalues -- -1.15243 -1.15243 -0.61936 -0.57626 -0.57626 Alpha occ. eigenvalues -- -0.57626 -0.57300 -0.57300 -0.50803 -0.48463 Alpha occ. eigenvalues -- -0.48463 -0.48463 -0.48170 -0.48170 -0.48170 Alpha occ. eigenvalues -- -0.46615 -0.46615 -0.46615 -0.45959 -0.45959 Alpha occ. eigenvalues -- -0.45959 -0.45139 -0.45139 -0.41628 -0.41628 Alpha occ. eigenvalues -- -0.41628 -0.25746 -0.25746 -0.25746 Alpha virt. eigenvalues -- -0.05320 -0.05320 -0.05320 -0.03216 -0.03216 Alpha virt. eigenvalues -- -0.03216 -0.01489 -0.01489 -0.01489 0.01502 Alpha virt. eigenvalues -- 0.01502 0.01502 0.01896 0.01896 0.01896 Alpha virt. eigenvalues -- 0.02025 0.02025 0.02474 0.18953 0.18953 Alpha virt. eigenvalues -- 0.18953 0.32356 0.32356 0.36755 0.42019 Alpha virt. eigenvalues -- 0.42019 0.42019 0.45109 0.45109 0.45109 Alpha virt. eigenvalues -- 0.58060 0.58060 0.58060 0.63616 0.63616 Alpha virt. eigenvalues -- 0.64001 0.66747 0.66747 0.66747 0.67111 Alpha virt. eigenvalues -- 0.67111 0.67111 0.71715 0.71715 0.71715 Alpha virt. eigenvalues -- 0.78660 0.80612 0.80612 0.81042 0.81042 Alpha virt. eigenvalues -- 0.81042 0.86119 0.86119 0.86119 0.92073 Alpha virt. eigenvalues -- 0.95774 0.95774 0.95774 0.96049 0.96049 Alpha virt. eigenvalues -- 0.96049 0.98023 0.98023 0.98023 1.03613 Alpha virt. eigenvalues -- 1.03613 1.10154 1.10154 1.10154 1.12392 Alpha virt. eigenvalues -- 1.12392 1.12392 1.40207 1.40207 1.46531 Alpha virt. eigenvalues -- 1.46896 1.47214 1.47214 1.47276 1.47276 Alpha virt. eigenvalues -- 1.47276 1.47976 1.49733 1.49733 1.49733 Alpha virt. eigenvalues -- 1.51194 1.51194 1.51194 1.54001 1.54001 Alpha virt. eigenvalues -- 1.54001 1.57879 1.57879 1.57879 1.58331 Alpha virt. eigenvalues -- 1.58331 1.77076 1.77076 1.77076 1.78406 Alpha virt. eigenvalues -- 1.78406 1.78406 1.80486 1.80486 1.92107 Alpha virt. eigenvalues -- 1.92778 1.92778 1.93578 1.94917 1.94917 Alpha virt. eigenvalues -- 1.94917 1.96006 1.96006 1.96006 2.04892 Alpha virt. eigenvalues -- 2.04892 2.40228 2.40228 2.40228 2.47655 Alpha virt. eigenvalues -- 2.57026 2.57026 2.57026 2.58058 2.58058 Alpha virt. eigenvalues -- 2.58058 2.59851 2.59851 2.59851 2.70053 Alpha virt. eigenvalues -- 2.70053 2.70053 2.79362 2.79362 3.00574 Alpha virt. eigenvalues -- 3.02812 3.02812 3.02812 3.08077 3.08077 Alpha virt. eigenvalues -- 53.95683 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cr 13.083776 0.269492 0.269492 0.269492 0.269492 0.269492 2 C 0.269492 4.747520 0.001988 0.001988 -0.017859 0.001988 3 C 0.269492 0.001988 4.747520 0.001988 0.001988 -0.017859 4 C 0.269492 0.001988 0.001988 4.747520 0.001988 0.001988 5 C 0.269492 -0.017859 0.001988 0.001988 4.747520 0.001988 6 C 0.269492 0.001988 -0.017859 0.001988 0.001988 4.747520 7 C 0.269492 0.001988 0.001988 -0.017859 0.001988 0.001988 8 O 0.002006 -0.001520 0.000031 -0.001520 -0.001520 0.632190 9 O 0.002006 -0.001520 -0.001520 0.632190 -0.001520 -0.001520 10 O 0.002006 -0.001520 0.632190 -0.001520 -0.001520 0.000031 11 O 0.002006 0.632190 -0.001520 -0.001520 0.000031 -0.001520 12 O 0.002006 -0.001520 -0.001520 0.000031 -0.001520 -0.001520 13 O 0.002006 0.000031 -0.001520 -0.001520 0.632190 -0.001520 7 8 9 10 11 12 1 Cr 0.269492 0.002006 0.002006 0.002006 0.002006 0.002006 2 C 0.001988 -0.001520 -0.001520 -0.001520 0.632190 -0.001520 3 C 0.001988 0.000031 -0.001520 0.632190 -0.001520 -0.001520 4 C -0.017859 -0.001520 0.632190 -0.001520 -0.001520 0.000031 5 C 0.001988 -0.001520 -0.001520 -0.001520 0.000031 -0.001520 6 C 0.001988 0.632190 -0.001520 0.000031 -0.001520 -0.001520 7 C 4.747520 -0.001520 0.000031 -0.001520 -0.001520 0.632190 8 O -0.001520 7.619710 0.000025 0.000000 0.000025 0.000025 9 O 0.000031 0.000025 7.619710 0.000025 0.000025 0.000000 10 O -0.001520 0.000000 0.000025 7.619710 0.000025 0.000025 11 O -0.001520 0.000025 0.000025 0.000025 7.619710 0.000025 12 O 0.632190 0.000025 0.000000 0.000025 0.000025 7.619710 13 O -0.001520 0.000025 0.000025 0.000025 0.000000 0.000025 13 1 Cr 0.002006 2 C 0.000031 3 C -0.001520 4 C -0.001520 5 C 0.632190 6 C -0.001520 7 C -0.001520 8 O 0.000025 9 O 0.000025 10 O 0.000025 11 O 0.000000 12 O 0.000025 13 O 7.619710 Mulliken charges: 1 1 Cr -0.712764 2 C 0.366752 3 C 0.366752 4 C 0.366752 5 C 0.366752 6 C 0.366752 7 C 0.366752 8 O -0.247958 9 O -0.247958 10 O -0.247958 11 O -0.247958 12 O -0.247958 13 O -0.247958 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cr -0.712764 2 C 0.366752 3 C 0.366752 4 C 0.366752 5 C 0.366752 6 C 0.366752 7 C 0.366752 8 O -0.247958 9 O -0.247958 10 O -0.247958 11 O -0.247958 12 O -0.247958 13 O -0.247958 APT charges: 1 1 Cr -2.544088 2 C 1.197290 3 C 1.197290 4 C 1.197290 5 C 1.197290 6 C 1.197290 7 C 1.197290 8 O -0.773275 9 O -0.773275 10 O -0.773275 11 O -0.773275 12 O -0.773275 13 O -0.773275 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Cr -2.544088 2 C 1.197290 3 C 1.197290 4 C 1.197290 5 C 1.197290 6 C 1.197290 7 C 1.197290 8 O -0.773275 9 O -0.773275 10 O -0.773275 11 O -0.773275 12 O -0.773275 13 O -0.773275 Electronic spatial extent (au): = 2264.7369 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -82.0465 YY= -82.0465 ZZ= -82.0465 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -983.5682 YYYY= -983.5682 ZZZZ= -983.5682 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -283.1244 XXZZ= -283.1244 YYZZ= -283.1244 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.967923327490D+02 E-N=-3.379795599142D+03 KE= 7.185711072244D+02 Symmetry AG KE= 3.187033677847D+02 Symmetry B1G KE= 1.464476263978D+01 Symmetry B2G KE= 1.464476263978D+01 Symmetry B3G KE= 1.464476263978D+01 Symmetry AU KE= 9.605488735487D-33 Symmetry B1U KE= 1.186444838401D+02 Symmetry B2U KE= 1.186444838401D+02 Symmetry B3U KE= 1.186444838401D+02 Exact polarizability: 108.999 0.000 108.999 0.000 0.000 108.999 Approx polarizability: 214.467 0.000 214.467 0.000 0.000 214.467 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Title Card Required Storage needed: 109114 in NPA, 145161 in NBO ( 805305341 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cr 1 S Cor( 3S) 1.98096 -2.72290 2 Cr 1 S Val( 4S) 0.48521 1.05880 3 Cr 1 S Ryd( 5S) 0.00401 11.89072 4 Cr 1 px Cor( 3p) 1.99519 -1.80924 5 Cr 1 px Val( 4p) 0.32537 0.12283 6 Cr 1 px Ryd( 5p) 0.00143 0.35310 7 Cr 1 py Cor( 3p) 1.99519 -1.80924 8 Cr 1 py Val( 4p) 0.32537 0.12283 9 Cr 1 py Ryd( 5p) 0.00143 0.35310 10 Cr 1 pz Cor( 3p) 1.99519 -1.80924 11 Cr 1 pz Val( 4p) 0.32537 0.12283 12 Cr 1 pz Ryd( 5p) 0.00143 0.35310 13 Cr 1 dxy Val( 3d) 1.58182 -0.20166 14 Cr 1 dxy Ryd( 4d) 0.00329 0.67982 15 Cr 1 dxz Val( 3d) 1.58182 -0.20166 16 Cr 1 dxz Ryd( 4d) 0.00329 0.67982 17 Cr 1 dyz Val( 3d) 1.58182 -0.20166 18 Cr 1 dyz Ryd( 4d) 0.00329 0.67982 19 Cr 1 dx2y2 Val( 3d) 1.11680 -0.26771 20 Cr 1 dx2y2 Ryd( 4d) 0.01246 1.27895 21 Cr 1 dz2 Val( 3d) 1.11680 -0.26771 22 Cr 1 dz2 Ryd( 4d) 0.01246 1.27895 23 C 2 S Cor( 1S) 1.99902 -10.17339 24 C 2 S Val( 2S) 1.13344 -0.30549 25 C 2 S Ryd( 3S) 0.01657 2.73647 26 C 2 px Val( 2p) 0.59328 -0.12351 27 C 2 px Ryd( 3p) 0.00139 0.64684 28 C 2 py Val( 2p) 0.59328 -0.12351 29 C 2 py Ryd( 3p) 0.00139 0.64684 30 C 2 pz Val( 2p) 0.80762 0.01961 31 C 2 pz Ryd( 3p) 0.02147 2.89945 32 C 2 dxy Ryd( 3d) 0.00003 1.70556 33 C 2 dxz Ryd( 3d) 0.00203 2.33220 34 C 2 dyz Ryd( 3d) 0.00203 2.33220 35 C 2 dx2y2 Ryd( 3d) 0.00003 1.75468 36 C 2 dz2 Ryd( 3d) 0.00122 2.72175 37 C 3 S Cor( 1S) 1.99902 -10.17339 38 C 3 S Val( 2S) 1.13344 -0.30549 39 C 3 S Ryd( 3S) 0.01657 2.73647 40 C 3 px Val( 2p) 0.59328 -0.12351 41 C 3 px Ryd( 3p) 0.00139 0.64684 42 C 3 py Val( 2p) 0.80762 0.01961 43 C 3 py Ryd( 3p) 0.02147 2.89945 44 C 3 pz Val( 2p) 0.59328 -0.12351 45 C 3 pz Ryd( 3p) 0.00139 0.64684 46 C 3 dxy Ryd( 3d) 0.00203 2.33220 47 C 3 dxz Ryd( 3d) 0.00003 1.70556 48 C 3 dyz Ryd( 3d) 0.00203 2.33220 49 C 3 dx2y2 Ryd( 3d) 0.00092 2.47998 50 C 3 dz2 Ryd( 3d) 0.00033 1.99645 51 C 4 S Cor( 1S) 1.99902 -10.17339 52 C 4 S Val( 2S) 1.13344 -0.30549 53 C 4 S Ryd( 3S) 0.01657 2.73647 54 C 4 px Val( 2p) 0.80762 0.01961 55 C 4 px Ryd( 3p) 0.02147 2.89945 56 C 4 py Val( 2p) 0.59328 -0.12351 57 C 4 py Ryd( 3p) 0.00139 0.64684 58 C 4 pz Val( 2p) 0.59328 -0.12351 59 C 4 pz Ryd( 3p) 0.00139 0.64684 60 C 4 dxy Ryd( 3d) 0.00203 2.33220 61 C 4 dxz Ryd( 3d) 0.00203 2.33220 62 C 4 dyz Ryd( 3d) 0.00003 1.70556 63 C 4 dx2y2 Ryd( 3d) 0.00092 2.47998 64 C 4 dz2 Ryd( 3d) 0.00033 1.99645 65 C 5 S Cor( 1S) 1.99902 -10.17339 66 C 5 S Val( 2S) 1.13344 -0.30549 67 C 5 S Ryd( 3S) 0.01657 2.73647 68 C 5 px Val( 2p) 0.59328 -0.12351 69 C 5 px Ryd( 3p) 0.00139 0.64684 70 C 5 py Val( 2p) 0.59328 -0.12351 71 C 5 py Ryd( 3p) 0.00139 0.64684 72 C 5 pz Val( 2p) 0.80762 0.01961 73 C 5 pz Ryd( 3p) 0.02147 2.89945 74 C 5 dxy Ryd( 3d) 0.00003 1.70556 75 C 5 dxz Ryd( 3d) 0.00203 2.33220 76 C 5 dyz Ryd( 3d) 0.00203 2.33220 77 C 5 dx2y2 Ryd( 3d) 0.00003 1.75468 78 C 5 dz2 Ryd( 3d) 0.00122 2.72175 79 C 6 S Cor( 1S) 1.99902 -10.17339 80 C 6 S Val( 2S) 1.13344 -0.30549 81 C 6 S Ryd( 3S) 0.01657 2.73647 82 C 6 px Val( 2p) 0.59328 -0.12351 83 C 6 px Ryd( 3p) 0.00139 0.64684 84 C 6 py Val( 2p) 0.80762 0.01961 85 C 6 py Ryd( 3p) 0.02147 2.89945 86 C 6 pz Val( 2p) 0.59328 -0.12351 87 C 6 pz Ryd( 3p) 0.00139 0.64684 88 C 6 dxy Ryd( 3d) 0.00203 2.33220 89 C 6 dxz Ryd( 3d) 0.00003 1.70556 90 C 6 dyz Ryd( 3d) 0.00203 2.33220 91 C 6 dx2y2 Ryd( 3d) 0.00092 2.47998 92 C 6 dz2 Ryd( 3d) 0.00033 1.99645 93 C 7 S Cor( 1S) 1.99902 -10.17339 94 C 7 S Val( 2S) 1.13344 -0.30549 95 C 7 S Ryd( 3S) 0.01657 2.73647 96 C 7 px Val( 2p) 0.80762 0.01961 97 C 7 px Ryd( 3p) 0.02147 2.89945 98 C 7 py Val( 2p) 0.59328 -0.12351 99 C 7 py Ryd( 3p) 0.00139 0.64684 100 C 7 pz Val( 2p) 0.59328 -0.12351 101 C 7 pz Ryd( 3p) 0.00139 0.64684 102 C 7 dxy Ryd( 3d) 0.00203 2.33220 103 C 7 dxz Ryd( 3d) 0.00203 2.33220 104 C 7 dyz Ryd( 3d) 0.00003 1.70556 105 C 7 dx2y2 Ryd( 3d) 0.00092 2.47998 106 C 7 dz2 Ryd( 3d) 0.00033 1.99645 107 O 8 S Cor( 1S) 1.99965 -18.96577 108 O 8 S Val( 2S) 1.69560 -0.99295 109 O 8 S Ryd( 3S) 0.00082 4.30747 110 O 8 px Val( 2p) 1.51718 -0.33819 111 O 8 px Ryd( 3p) 0.00021 1.00110 112 O 8 py Val( 2p) 1.66733 -0.42245 113 O 8 py Ryd( 3p) 0.00034 0.97901 114 O 8 pz Val( 2p) 1.51718 -0.33819 115 O 8 pz Ryd( 3p) 0.00021 1.00110 116 O 8 dxy Ryd( 3d) 0.00594 1.83023 117 O 8 dxz Ryd( 3d) 0.00000 1.70633 118 O 8 dyz Ryd( 3d) 0.00594 1.83023 119 O 8 dx2y2 Ryd( 3d) 0.00637 2.31758 120 O 8 dz2 Ryd( 3d) 0.00212 1.91037 121 O 9 S Cor( 1S) 1.99965 -18.96577 122 O 9 S Val( 2S) 1.69560 -0.99295 123 O 9 S Ryd( 3S) 0.00082 4.30747 124 O 9 px Val( 2p) 1.66733 -0.42245 125 O 9 px Ryd( 3p) 0.00034 0.97901 126 O 9 py Val( 2p) 1.51718 -0.33819 127 O 9 py Ryd( 3p) 0.00021 1.00110 128 O 9 pz Val( 2p) 1.51718 -0.33819 129 O 9 pz Ryd( 3p) 0.00021 1.00110 130 O 9 dxy Ryd( 3d) 0.00594 1.83023 131 O 9 dxz Ryd( 3d) 0.00594 1.83023 132 O 9 dyz Ryd( 3d) 0.00000 1.70633 133 O 9 dx2y2 Ryd( 3d) 0.00637 2.31758 134 O 9 dz2 Ryd( 3d) 0.00212 1.91037 135 O 10 S Cor( 1S) 1.99965 -18.96577 136 O 10 S Val( 2S) 1.69560 -0.99295 137 O 10 S Ryd( 3S) 0.00082 4.30747 138 O 10 px Val( 2p) 1.51718 -0.33819 139 O 10 px Ryd( 3p) 0.00021 1.00110 140 O 10 py Val( 2p) 1.66733 -0.42245 141 O 10 py Ryd( 3p) 0.00034 0.97901 142 O 10 pz Val( 2p) 1.51718 -0.33819 143 O 10 pz Ryd( 3p) 0.00021 1.00110 144 O 10 dxy Ryd( 3d) 0.00594 1.83023 145 O 10 dxz Ryd( 3d) 0.00000 1.70633 146 O 10 dyz Ryd( 3d) 0.00594 1.83023 147 O 10 dx2y2 Ryd( 3d) 0.00637 2.31758 148 O 10 dz2 Ryd( 3d) 0.00212 1.91037 149 O 11 S Cor( 1S) 1.99965 -18.96577 150 O 11 S Val( 2S) 1.69560 -0.99295 151 O 11 S Ryd( 3S) 0.00082 4.30747 152 O 11 px Val( 2p) 1.51718 -0.33819 153 O 11 px Ryd( 3p) 0.00021 1.00110 154 O 11 py Val( 2p) 1.51718 -0.33819 155 O 11 py Ryd( 3p) 0.00021 1.00110 156 O 11 pz Val( 2p) 1.66733 -0.42245 157 O 11 pz Ryd( 3p) 0.00034 0.97901 158 O 11 dxy Ryd( 3d) 0.00000 1.70633 159 O 11 dxz Ryd( 3d) 0.00594 1.83023 160 O 11 dyz Ryd( 3d) 0.00594 1.83023 161 O 11 dx2y2 Ryd( 3d) 0.00000 1.70677 162 O 11 dz2 Ryd( 3d) 0.00849 2.52118 163 O 12 S Cor( 1S) 1.99965 -18.96577 164 O 12 S Val( 2S) 1.69560 -0.99295 165 O 12 S Ryd( 3S) 0.00082 4.30747 166 O 12 px Val( 2p) 1.66733 -0.42245 167 O 12 px Ryd( 3p) 0.00034 0.97901 168 O 12 py Val( 2p) 1.51718 -0.33819 169 O 12 py Ryd( 3p) 0.00021 1.00110 170 O 12 pz Val( 2p) 1.51718 -0.33819 171 O 12 pz Ryd( 3p) 0.00021 1.00110 172 O 12 dxy Ryd( 3d) 0.00594 1.83023 173 O 12 dxz Ryd( 3d) 0.00594 1.83023 174 O 12 dyz Ryd( 3d) 0.00000 1.70633 175 O 12 dx2y2 Ryd( 3d) 0.00637 2.31758 176 O 12 dz2 Ryd( 3d) 0.00212 1.91037 177 O 13 S Cor( 1S) 1.99965 -18.96577 178 O 13 S Val( 2S) 1.69560 -0.99295 179 O 13 S Ryd( 3S) 0.00082 4.30747 180 O 13 px Val( 2p) 1.51718 -0.33819 181 O 13 px Ryd( 3p) 0.00021 1.00110 182 O 13 py Val( 2p) 1.51718 -0.33819 183 O 13 py Ryd( 3p) 0.00021 1.00110 184 O 13 pz Val( 2p) 1.66733 -0.42245 185 O 13 pz Ryd( 3p) 0.00034 0.97901 186 O 13 dxy Ryd( 3d) 0.00000 1.70633 187 O 13 dxz Ryd( 3d) 0.00594 1.83023 188 O 13 dyz Ryd( 3d) 0.00594 1.83023 189 O 13 dx2y2 Ryd( 3d) 0.00000 1.70677 190 O 13 dz2 Ryd( 3d) 0.00849 2.52118 [ 10 electrons found in the effective core potential] WARNING: 4 low occupancy (<1.9990e) core orbitals found on Cr 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cr 1 -2.44998 17.96652 8.44038 0.04308 26.44998 C 2 0.82719 1.99902 3.12763 0.04616 5.17281 C 3 0.82719 1.99902 3.12763 0.04616 5.17281 C 4 0.82719 1.99902 3.12763 0.04616 5.17281 C 5 0.82719 1.99902 3.12763 0.04616 5.17281 C 6 0.82719 1.99902 3.12763 0.04616 5.17281 C 7 0.82719 1.99902 3.12763 0.04616 5.17281 O 8 -0.41886 1.99965 6.39728 0.02193 8.41886 O 9 -0.41886 1.99965 6.39728 0.02193 8.41886 O 10 -0.41886 1.99965 6.39728 0.02193 8.41886 O 11 -0.41886 1.99965 6.39728 0.02193 8.41886 O 12 -0.41886 1.99965 6.39728 0.02193 8.41886 O 13 -0.41886 1.99965 6.39728 0.02193 8.41886 ======================================================================= * Total * 0.00000 41.95858 65.58980 0.45162 108.00000 Natural Population -------------------------------------------------------- Effective Core 10.00000 Core 31.95858 ( 99.8706% of 32) Valence 65.58980 ( 99.3785% of 66) Natural Minimal Basis 107.54838 ( 99.5818% of 108) Natural Rydberg Basis 0.45162 ( 0.4182% of 108) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cr 1 [core]4S( 0.49)3d( 6.98)4p( 0.98)4d( 0.03) C 2 [core]2S( 1.13)2p( 1.99)3S( 0.02)3p( 0.02)3d( 0.01) C 3 [core]2S( 1.13)2p( 1.99)3S( 0.02)3p( 0.02)3d( 0.01) C 4 [core]2S( 1.13)2p( 1.99)3S( 0.02)3p( 0.02)3d( 0.01) C 5 [core]2S( 1.13)2p( 1.99)3S( 0.02)3p( 0.02)3d( 0.01) C 6 [core]2S( 1.13)2p( 1.99)3S( 0.02)3p( 0.02)3d( 0.01) C 7 [core]2S( 1.13)2p( 1.99)3S( 0.02)3p( 0.02)3d( 0.01) O 8 [core]2S( 1.70)2p( 4.70)3d( 0.02) O 9 [core]2S( 1.70)2p( 4.70)3d( 0.02) O 10 [core]2S( 1.70)2p( 4.70)3d( 0.02) O 11 [core]2S( 1.70)2p( 4.70)3d( 0.02) O 12 [core]2S( 1.70)2p( 4.70)3d( 0.02) O 13 [core]2S( 1.70)2p( 4.70)3d( 0.02) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 105.82359 2.17641 16 24 0 9 9 12 0.09 2(2) 1.90 105.82359 2.17641 16 24 0 9 9 12 0.09 3(1) 1.80 105.82359 2.17641 16 24 0 9 3 12 0.09 4(2) 1.80 105.82359 2.17641 16 24 0 9 3 12 0.09 5(1) 1.70 104.75001 3.24999 16 24 0 9 3 12 1.20 6(2) 1.70 104.75001 3.24999 16 24 0 9 3 12 1.20 7(1) 1.60 104.75001 3.24999 16 24 0 9 3 12 1.20 8(2) 1.60 104.75001 3.24999 16 24 0 9 3 12 1.20 9(1) 1.50 100.14098 7.85902 16 12 0 21 0 12 1.20 10(2) 1.50 100.14098 7.85902 16 12 0 21 0 12 1.20 11(1) 1.90 105.82359 2.17641 16 24 0 9 9 12 0.09 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 4 low occupancy (<1.9990e) core orbitals found on Cr 1 -------------------------------------------------------- Effective Core 10.00000 Core 31.95859 ( 99.871% of 32) Valence Lewis 63.86499 ( 96.765% of 66) ================== ============================ Total Lewis 105.82359 ( 97.985% of 108) ----------------------------------------------------- Valence non-Lewis 2.00054 ( 1.852% of 108) Rydberg non-Lewis 0.17588 ( 0.163% of 108) ================== ============================ Total non-Lewis 2.17641 ( 2.015% of 108) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.88684) BD ( 1)Cr 1 - C 2 ( 29.57%) 0.5438*Cr 1 s( 16.67%)p 3.00( 50.00%)d 2.00( 33.33%) -0.0022 0.4082 -0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0018 0.7071 -0.0084 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5746 -0.0565 ( 70.43%) 0.8392* C 2 s( 67.82%)p 0.47( 32.18%)d 0.00( 0.00%) 0.0008 0.8225 -0.0412 0.0000 0.0000 0.0000 0.0000 -0.5668 0.0237 0.0000 0.0000 0.0000 0.0000 -0.0018 2. (1.88684) BD ( 1)Cr 1 - C 3 ( 29.57%) 0.5438*Cr 1 s( 16.67%)p 3.00( 50.00%)d 2.00( 33.33%) -0.0022 0.4082 -0.0013 0.0000 0.0000 0.0000 -0.0018 0.7071 -0.0084 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4976 0.0490 -0.2873 0.0283 ( 70.43%) 0.8392* C 3 s( 67.82%)p 0.47( 32.18%)d 0.00( 0.00%) 0.0008 0.8225 -0.0412 0.0000 0.0000 -0.5668 0.0237 0.0000 0.0000 0.0000 0.0000 0.0000 0.0015 0.0009 3. (1.88684) BD ( 1)Cr 1 - C 4 ( 29.57%) 0.5438*Cr 1 s( 16.67%)p 3.00( 50.00%)d 2.00( 33.33%) -0.0022 0.4082 -0.0013 -0.0018 0.7071 -0.0084 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4976 -0.0490 -0.2873 0.0283 ( 70.43%) 0.8392* C 4 s( 67.82%)p 0.47( 32.18%)d 0.00( 0.00%) 0.0008 0.8225 -0.0412 -0.5668 0.0237 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0015 0.0009 4. (1.88684) BD ( 1)Cr 1 - C 5 ( 29.57%) 0.5438*Cr 1 s( 16.67%)p 3.00( 50.00%)d 2.00( 33.33%) -0.0022 0.4082 -0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0018 -0.7071 0.0084 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5746 -0.0565 ( 70.43%) 0.8392* C 5 s( 67.82%)p 0.47( 32.18%)d 0.00( 0.00%) 0.0008 0.8225 -0.0412 0.0000 0.0000 0.0000 0.0000 0.5668 -0.0237 0.0000 0.0000 0.0000 0.0000 -0.0018 5. (1.88684) BD ( 1)Cr 1 - C 6 ( 29.57%) 0.5438*Cr 1 s( 16.67%)p 3.00( 50.00%)d 2.00( 33.33%) -0.0022 0.4082 -0.0013 0.0000 0.0000 0.0000 0.0018 -0.7071 0.0084 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4976 0.0490 -0.2873 0.0283 ( 70.43%) 0.8392* C 6 s( 67.82%)p 0.47( 32.18%)d 0.00( 0.00%) 0.0008 0.8225 -0.0412 0.0000 0.0000 0.5668 -0.0237 0.0000 0.0000 0.0000 0.0000 0.0000 0.0015 0.0009 6. (1.88684) BD ( 1)Cr 1 - C 7 ( 29.57%) 0.5438*Cr 1 s( 16.67%)p 3.00( 50.00%)d 2.00( 33.33%) -0.0022 0.4082 -0.0013 0.0018 -0.7071 0.0084 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4976 -0.0490 -0.2873 0.0283 ( 70.43%) 0.8392* C 7 s( 67.82%)p 0.47( 32.18%)d 0.00( 0.00%) 0.0008 0.8225 -0.0412 0.5668 -0.0237 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0015 0.0009 7. (1.99661) BD ( 1) C 2 - O 11 ( 25.24%) 0.5024* C 2 s( 0.00%)p 1.00( 99.68%)d 0.00( 0.32%) 0.0000 0.0000 0.0000 0.9983 -0.0137 0.0000 0.0000 0.0000 0.0000 0.0000 0.0567 0.0000 0.0000 0.0000 ( 74.76%) 0.8646* O 11 s( 0.00%)p 1.00( 99.60%)d 0.00( 0.40%) 0.0000 0.0000 0.0000 0.9980 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0629 0.0000 0.0000 0.0000 8. (1.99661) BD ( 2) C 2 - O 11 ( 25.24%) 0.5024* C 2 s( 0.00%)p 1.00( 99.68%)d 0.00( 0.32%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9983 -0.0137 0.0000 0.0000 0.0000 0.0000 0.0567 0.0000 0.0000 ( 74.76%) 0.8646* O 11 s( 0.00%)p 1.00( 99.60%)d 0.00( 0.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9980 -0.0012 0.0000 0.0000 0.0000 0.0000 -0.0629 0.0000 0.0000 9. (1.99517) BD ( 3) C 2 - O 11 ( 30.15%) 0.5491* C 2 s( 33.45%)p 1.98( 66.36%)d 0.01( 0.19%) -0.0004 0.5627 0.1337 0.0000 0.0000 0.0000 0.0000 0.8102 0.0844 0.0000 0.0000 0.0000 0.0000 0.0432 ( 69.85%) 0.8357* O 11 s( 48.10%)p 1.07( 51.45%)d 0.01( 0.45%) 0.0000 0.6934 0.0126 0.0000 0.0000 0.0000 0.0000 -0.7172 0.0085 0.0000 0.0000 0.0000 0.0000 0.0674 10. (1.99661) BD ( 1) C 3 - O 10 ( 25.24%) 0.5024* C 3 s( 0.00%)p 1.00( 99.68%)d 0.00( 0.32%) 0.0000 0.0000 0.0000 0.9983 -0.0137 0.0000 0.0000 0.0000 0.0000 0.0567 0.0000 0.0000 0.0000 0.0000 ( 74.76%) 0.8646* O 10 s( 0.00%)p 1.00( 99.60%)d 0.00( 0.40%) 0.0000 0.0000 0.0000 0.9980 -0.0012 0.0000 0.0000 0.0000 0.0000 -0.0629 0.0000 0.0000 0.0000 0.0000 11. (1.99661) BD ( 2) C 3 - O 10 ( 25.24%) 0.5024* C 3 s( 0.00%)p 1.00( 99.68%)d 0.00( 0.32%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9983 -0.0137 0.0000 0.0000 0.0567 0.0000 0.0000 ( 74.76%) 0.8646* O 10 s( 0.00%)p 1.00( 99.60%)d 0.00( 0.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9980 -0.0012 0.0000 0.0000 -0.0629 0.0000 0.0000 12. (1.99517) BD ( 3) C 3 - O 10 ( 30.15%) 0.5491* C 3 s( 33.45%)p 1.98( 66.36%)d 0.01( 0.19%) -0.0004 0.5627 0.1337 0.0000 0.0000 0.8102 0.0844 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0374 -0.0216 ( 69.85%) 0.8357* O 10 s( 48.10%)p 1.07( 51.45%)d 0.01( 0.45%) 0.0000 0.6934 0.0126 0.0000 0.0000 -0.7172 0.0085 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0584 -0.0337 13. (1.99661) BD ( 1) C 4 - O 9 ( 25.24%) 0.5024* C 4 s( 0.00%)p 1.00( 99.68%)d 0.00( 0.32%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9983 -0.0137 0.0000 0.0000 0.0567 0.0000 0.0000 0.0000 0.0000 ( 74.76%) 0.8646* O 9 s( 0.00%)p 1.00( 99.60%)d 0.00( 0.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9980 -0.0012 0.0000 0.0000 -0.0629 0.0000 0.0000 0.0000 0.0000 14. (1.99661) BD ( 2) C 4 - O 9 ( 25.24%) 0.5024* C 4 s( 0.00%)p 1.00( 99.68%)d 0.00( 0.32%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9983 -0.0137 0.0000 0.0567 0.0000 0.0000 0.0000 ( 74.76%) 0.8646* O 9 s( 0.00%)p 1.00( 99.60%)d 0.00( 0.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9980 -0.0012 0.0000 -0.0629 0.0000 0.0000 0.0000 15. (1.99517) BD ( 3) C 4 - O 9 ( 30.15%) 0.5491* C 4 s( 33.45%)p 1.98( 66.36%)d 0.01( 0.19%) -0.0004 0.5627 0.1337 0.8102 0.0844 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0374 -0.0216 ( 69.85%) 0.8357* O 9 s( 48.10%)p 1.07( 51.45%)d 0.01( 0.45%) 0.0000 0.6934 0.0126 -0.7172 0.0085 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0584 -0.0337 16. (1.99661) BD ( 1) C 5 - O 13 ( 25.24%) 0.5024* C 5 s( 0.00%)p 1.00( 99.68%)d 0.00( 0.32%) 0.0000 0.0000 0.0000 0.9983 -0.0137 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0567 0.0000 0.0000 0.0000 ( 74.76%) 0.8646* O 13 s( 0.00%)p 1.00( 99.60%)d 0.00( 0.40%) 0.0000 0.0000 0.0000 0.9980 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0629 0.0000 0.0000 0.0000 17. (1.99661) BD ( 2) C 5 - O 13 ( 25.24%) 0.5024* C 5 s( 0.00%)p 1.00( 99.68%)d 0.00( 0.32%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9983 -0.0137 0.0000 0.0000 0.0000 0.0000 -0.0567 0.0000 0.0000 ( 74.76%) 0.8646* O 13 s( 0.00%)p 1.00( 99.60%)d 0.00( 0.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9980 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0629 0.0000 0.0000 18. (1.99517) BD ( 3) C 5 - O 13 ( 30.15%) 0.5491* C 5 s( 33.45%)p 1.98( 66.36%)d 0.01( 0.19%) -0.0004 0.5627 0.1337 0.0000 0.0000 0.0000 0.0000 -0.8102 -0.0844 0.0000 0.0000 0.0000 0.0000 0.0432 ( 69.85%) 0.8357* O 13 s( 48.10%)p 1.07( 51.45%)d 0.01( 0.45%) 0.0000 0.6934 0.0126 0.0000 0.0000 0.0000 0.0000 0.7172 -0.0085 0.0000 0.0000 0.0000 0.0000 0.0674 19. (1.99661) BD ( 1) C 6 - O 8 ( 25.24%) 0.5024* C 6 s( 0.00%)p 1.00( 99.68%)d 0.00( 0.32%) 0.0000 0.0000 0.0000 0.9983 -0.0137 0.0000 0.0000 0.0000 0.0000 -0.0567 0.0000 0.0000 0.0000 0.0000 ( 74.76%) 0.8646* O 8 s( 0.00%)p 1.00( 99.60%)d 0.00( 0.40%) 0.0000 0.0000 0.0000 0.9980 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0629 0.0000 0.0000 0.0000 0.0000 20. (1.99661) BD ( 2) C 6 - O 8 ( 25.24%) 0.5024* C 6 s( 0.00%)p 1.00( 99.68%)d 0.00( 0.32%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9983 -0.0137 0.0000 0.0000 -0.0567 0.0000 0.0000 ( 74.76%) 0.8646* O 8 s( 0.00%)p 1.00( 99.60%)d 0.00( 0.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9980 -0.0012 0.0000 0.0000 0.0629 0.0000 0.0000 21. (1.99517) BD ( 3) C 6 - O 8 ( 30.15%) 0.5491* C 6 s( 33.45%)p 1.98( 66.36%)d 0.01( 0.19%) -0.0004 0.5627 0.1337 0.0000 0.0000 -0.8102 -0.0844 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0374 -0.0216 ( 69.85%) 0.8357* O 8 s( 48.10%)p 1.07( 51.45%)d 0.01( 0.45%) 0.0000 0.6934 0.0126 0.0000 0.0000 0.7172 -0.0085 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0584 -0.0337 22. (1.99661) BD ( 1) C 7 - O 12 ( 25.24%) 0.5024* C 7 s( 0.00%)p 1.00( 99.68%)d 0.00( 0.32%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9983 -0.0137 0.0000 0.0000 -0.0567 0.0000 0.0000 0.0000 0.0000 ( 74.76%) 0.8646* O 12 s( 0.00%)p 1.00( 99.60%)d 0.00( 0.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9980 -0.0012 0.0000 0.0000 0.0629 0.0000 0.0000 0.0000 0.0000 23. (1.99661) BD ( 2) C 7 - O 12 ( 25.24%) 0.5024* C 7 s( 0.00%)p 1.00( 99.68%)d 0.00( 0.32%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9983 -0.0137 0.0000 -0.0567 0.0000 0.0000 0.0000 ( 74.76%) 0.8646* O 12 s( 0.00%)p 1.00( 99.60%)d 0.00( 0.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9980 -0.0012 0.0000 0.0629 0.0000 0.0000 0.0000 24. (1.99517) BD ( 3) C 7 - O 12 ( 30.15%) 0.5491* C 7 s( 33.45%)p 1.98( 66.36%)d 0.01( 0.19%) -0.0004 0.5627 0.1337 -0.8102 -0.0844 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0374 -0.0216 ( 69.85%) 0.8357* O 12 s( 48.10%)p 1.07( 51.45%)d 0.01( 0.45%) 0.0000 0.6934 0.0126 0.7172 -0.0085 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0584 -0.0337 25. (1.98091) CR ( 1)Cr 1 s(100.00%) 1.0000 0.0054 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99518) CR ( 2)Cr 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.99518) CR ( 3)Cr 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. (1.99518) CR ( 4)Cr 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. (1.99904) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0004 0.0001 0.0000 0.0000 0.0000 0.0000 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. (1.99904) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0004 0.0001 0.0000 0.0000 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. (1.99904) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0004 0.0001 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. (1.99904) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0004 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33. (1.99904) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0004 0.0001 0.0000 0.0000 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34. (1.99904) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0004 0.0001 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35. (1.99965) CR ( 1) O 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. (1.99965) CR ( 1) O 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37. (1.99965) CR ( 1) O 10 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. (1.99965) CR ( 1) O 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39. (1.99965) CR ( 1) O 12 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 40. (1.99965) CR ( 1) O 13 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 41. (1.58500) LP ( 1)Cr 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9990 0.0448 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 42. (1.58500) LP ( 2)Cr 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9990 0.0448 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 43. (1.58500) LP ( 3)Cr 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9990 0.0448 0.0000 0.0000 0.0000 0.0000 44. (1.97645) LP ( 1) O 8 s( 51.85%)p 0.93( 48.05%)d 0.00( 0.09%) -0.0006 0.7200 -0.0089 0.0000 0.0000 -0.6932 -0.0054 0.0000 0.0000 0.0000 0.0000 0.0000 0.0265 0.0153 45. (1.97645) LP ( 1) O 9 s( 51.85%)p 0.93( 48.05%)d 0.00( 0.09%) -0.0006 0.7200 -0.0089 0.6932 0.0054 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0265 0.0153 46. (1.97645) LP ( 1) O 10 s( 51.85%)p 0.93( 48.05%)d 0.00( 0.09%) -0.0006 0.7200 -0.0089 0.0000 0.0000 0.6932 0.0054 0.0000 0.0000 0.0000 0.0000 0.0000 0.0265 0.0153 47. (1.97645) LP ( 1) O 11 s( 51.85%)p 0.93( 48.05%)d 0.00( 0.09%) -0.0006 0.7200 -0.0089 0.0000 0.0000 0.0000 0.0000 0.6932 0.0054 0.0000 0.0000 0.0000 0.0000 -0.0305 48. (1.97645) LP ( 1) O 12 s( 51.85%)p 0.93( 48.05%)d 0.00( 0.09%) -0.0006 0.7200 -0.0089 -0.6932 -0.0054 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0265 0.0153 49. (1.97645) LP ( 1) O 13 s( 51.85%)p 0.93( 48.05%)d 0.00( 0.09%) -0.0006 0.7200 -0.0089 0.0000 0.0000 0.0000 0.0000 -0.6932 -0.0054 0.0000 0.0000 0.0000 0.0000 -0.0305 50. (0.00402) RY*( 1)Cr 1 s(100.00%) 0.0000 0.0032 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 51. (0.00231) RY*( 2)Cr 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0979 0.9952 0.0000 0.0000 52. (0.00231) RY*( 3)Cr 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0979 0.9952 53. (0.00147) RY*( 4)Cr 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0119 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 54. (0.00147) RY*( 5)Cr 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0119 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 55. (0.00147) RY*( 6)Cr 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0119 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 56. (0.00011) RY*( 7)Cr 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0448 0.9990 0.0000 0.0000 0.0000 0.0000 57. (0.00011) RY*( 8)Cr 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0448 0.9990 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 58. (0.00011) RY*( 9)Cr 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0448 0.9990 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 59. (0.01852) RY*( 1) C 2 s( 14.67%)p 5.82( 85.33%)d 0.00( 0.00%) 0.0000 -0.0786 0.3748 0.0000 0.0000 0.0000 0.0000 -0.1029 0.9180 0.0000 0.0000 0.0000 0.0000 -0.0004 60. (0.00195) RY*( 2) C 2 s( 0.00%)p 1.00( 50.35%)d 0.99( 49.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0497 0.7078 0.0000 0.0000 0.0000 0.0000 -0.7046 0.0000 0.0000 61. (0.00195) RY*( 3) C 2 s( 0.00%)p 1.00( 50.35%)d 0.99( 49.65%) 0.0000 0.0000 0.0000 0.0497 0.7078 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7046 0.0000 0.0000 0.0000 62. (0.00145) RY*( 4) C 2 s( 83.90%)p 0.19( 16.01%)d 0.00( 0.09%) 0.0000 -0.0138 0.9159 0.0000 0.0000 0.0000 0.0000 -0.1029 -0.3866 0.0000 0.0000 0.0000 0.0000 0.0298 63. (0.00083) RY*( 5) C 2 s( 0.00%)p 1.00( 49.97%)d 1.00( 50.03%) 0.0000 0.0000 0.0000 -0.0305 0.7062 0.0000 0.0000 0.0000 0.0000 0.0000 0.7073 0.0000 0.0000 0.0000 64. (0.00083) RY*( 6) C 2 s( 0.00%)p 1.00( 49.97%)d 1.00( 50.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0305 0.7062 0.0000 0.0000 0.0000 0.0000 0.7073 0.0000 0.0000 65. (0.00011) RY*( 7) C 2 s( 0.16%)p 0.73( 0.12%)d99.99( 99.72%) 0.0000 0.0225 0.0330 0.0000 0.0000 0.0000 0.0000 0.0330 -0.0083 0.0000 0.0000 0.0000 0.0000 -0.9986 66. (0.00003) RY*( 8) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 67. (0.00003) RY*( 9) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 68. (0.01852) RY*( 1) C 3 s( 14.67%)p 5.82( 85.33%)d 0.00( 0.00%) 0.0000 -0.0786 0.3748 0.0000 0.0000 -0.1029 0.9180 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0002 69. (0.00195) RY*( 2) C 3 s( 0.00%)p 1.00( 50.35%)d 0.99( 49.65%) 0.0000 0.0000 0.0000 0.0497 0.7078 0.0000 0.0000 0.0000 0.0000 -0.7046 0.0000 0.0000 0.0000 0.0000 70. (0.00195) RY*( 3) C 3 s( 0.00%)p 1.00( 50.35%)d 0.99( 49.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0497 0.7078 0.0000 0.0000 -0.7046 0.0000 0.0000 71. (0.00145) RY*( 4) C 3 s( 83.90%)p 0.19( 16.01%)d 0.00( 0.09%) 0.0000 -0.0138 0.9159 0.0000 0.0000 -0.1029 -0.3866 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0258 -0.0149 72. (0.00083) RY*( 5) C 3 s( 0.00%)p 1.00( 49.97%)d 1.00( 50.03%) 0.0000 0.0000 0.0000 -0.0305 0.7062 0.0000 0.0000 0.0000 0.0000 0.7073 0.0000 0.0000 0.0000 0.0000 73. (0.00083) RY*( 6) C 3 s( 0.00%)p 1.00( 49.97%)d 1.00( 50.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0305 0.7062 0.0000 0.0000 0.7073 0.0000 0.0000 74. (0.00011) RY*( 7) C 3 s( 0.16%)p 0.73( 0.12%)d99.99( 99.72%) 0.0000 0.0225 0.0330 0.0000 0.0000 0.0330 -0.0083 0.0000 0.0000 0.0000 0.0000 0.0000 0.8648 0.4993 75. (0.00003) RY*( 8) C 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 76. (0.00003) RY*( 9) C 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 77. (0.01852) RY*( 1) C 4 s( 14.67%)p 5.82( 85.33%)d 0.00( 0.00%) 0.0000 -0.0786 0.3748 -0.1029 0.9180 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0002 78. (0.00195) RY*( 2) C 4 s( 0.00%)p 1.00( 50.35%)d 0.99( 49.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0497 0.7078 0.0000 0.0000 -0.7046 0.0000 0.0000 0.0000 0.0000 79. (0.00195) RY*( 3) C 4 s( 0.00%)p 1.00( 50.35%)d 0.99( 49.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0497 0.7078 0.0000 -0.7046 0.0000 0.0000 0.0000 80. (0.00145) RY*( 4) C 4 s( 83.90%)p 0.19( 16.01%)d 0.00( 0.09%) 0.0000 -0.0138 0.9159 -0.1029 -0.3866 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0258 -0.0149 81. (0.00083) RY*( 5) C 4 s( 0.00%)p 1.00( 49.97%)d 1.00( 50.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0305 0.7062 0.0000 0.0000 0.7073 0.0000 0.0000 0.0000 0.0000 82. (0.00083) RY*( 6) C 4 s( 0.00%)p 1.00( 49.97%)d 1.00( 50.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0305 0.7062 0.0000 0.7073 0.0000 0.0000 0.0000 83. (0.00011) RY*( 7) C 4 s( 0.16%)p 0.73( 0.12%)d99.99( 99.72%) 0.0000 0.0225 0.0330 0.0330 -0.0083 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8648 0.4993 84. (0.00003) RY*( 8) C 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 85. (0.00003) RY*( 9) C 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 86. (0.01852) RY*( 1) C 5 s( 14.67%)p 5.82( 85.33%)d 0.00( 0.00%) 0.0000 -0.0786 0.3748 0.0000 0.0000 0.0000 0.0000 0.1029 -0.9180 0.0000 0.0000 0.0000 0.0000 -0.0004 87. (0.00195) RY*( 2) C 5 s( 0.00%)p 1.00( 50.35%)d 0.99( 49.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0497 0.7078 0.0000 0.0000 0.0000 0.0000 0.7046 0.0000 0.0000 88. (0.00195) RY*( 3) C 5 s( 0.00%)p 1.00( 50.35%)d 0.99( 49.65%) 0.0000 0.0000 0.0000 0.0497 0.7078 0.0000 0.0000 0.0000 0.0000 0.0000 0.7046 0.0000 0.0000 0.0000 89. (0.00145) RY*( 4) C 5 s( 83.90%)p 0.19( 16.01%)d 0.00( 0.09%) 0.0000 -0.0138 0.9159 0.0000 0.0000 0.0000 0.0000 0.1029 0.3866 0.0000 0.0000 0.0000 0.0000 0.0298 90. (0.00083) RY*( 5) C 5 s( 0.00%)p 1.00( 49.97%)d 1.00( 50.03%) 0.0000 0.0000 0.0000 0.0305 -0.7062 0.0000 0.0000 0.0000 0.0000 0.0000 0.7073 0.0000 0.0000 0.0000 91. (0.00083) RY*( 6) C 5 s( 0.00%)p 1.00( 49.97%)d 1.00( 50.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0305 -0.7062 0.0000 0.0000 0.0000 0.0000 0.7073 0.0000 0.0000 92. (0.00011) RY*( 7) C 5 s( 0.16%)p 0.73( 0.12%)d99.99( 99.72%) 0.0000 0.0225 0.0330 0.0000 0.0000 0.0000 0.0000 -0.0330 0.0083 0.0000 0.0000 0.0000 0.0000 -0.9986 93. (0.00003) RY*( 8) C 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 94. (0.00003) RY*( 9) C 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 95. (0.01852) RY*( 1) C 6 s( 14.67%)p 5.82( 85.33%)d 0.00( 0.00%) 0.0000 -0.0786 0.3748 0.0000 0.0000 0.1029 -0.9180 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0002 96. (0.00195) RY*( 2) C 6 s( 0.00%)p 1.00( 50.35%)d 0.99( 49.65%) 0.0000 0.0000 0.0000 0.0497 0.7078 0.0000 0.0000 0.0000 0.0000 0.7046 0.0000 0.0000 0.0000 0.0000 97. (0.00195) RY*( 3) C 6 s( 0.00%)p 1.00( 50.35%)d 0.99( 49.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0497 0.7078 0.0000 0.0000 0.7046 0.0000 0.0000 98. (0.00145) RY*( 4) C 6 s( 83.90%)p 0.19( 16.01%)d 0.00( 0.09%) 0.0000 -0.0138 0.9159 0.0000 0.0000 0.1029 0.3866 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0258 -0.0149 99. (0.00083) RY*( 5) C 6 s( 0.00%)p 1.00( 49.97%)d 1.00( 50.03%) 0.0000 0.0000 0.0000 0.0305 -0.7062 0.0000 0.0000 0.0000 0.0000 0.7073 0.0000 0.0000 0.0000 0.0000 100. (0.00083) RY*( 6) C 6 s( 0.00%)p 1.00( 49.97%)d 1.00( 50.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0305 -0.7062 0.0000 0.0000 0.7073 0.0000 0.0000 101. (0.00011) RY*( 7) C 6 s( 0.16%)p 0.73( 0.12%)d99.99( 99.72%) 0.0000 0.0225 0.0330 0.0000 0.0000 -0.0330 0.0083 0.0000 0.0000 0.0000 0.0000 0.0000 0.8648 0.4993 102. (0.00003) RY*( 8) C 6 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 103. (0.00003) RY*( 9) C 6 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 104. (0.01852) RY*( 1) C 7 s( 14.67%)p 5.82( 85.33%)d 0.00( 0.00%) 0.0000 -0.0786 0.3748 0.1029 -0.9180 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0002 105. (0.00195) RY*( 2) C 7 s( 0.00%)p 1.00( 50.35%)d 0.99( 49.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0497 0.7078 0.0000 0.0000 0.7046 0.0000 0.0000 0.0000 0.0000 106. (0.00195) RY*( 3) C 7 s( 0.00%)p 1.00( 50.35%)d 0.99( 49.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0497 0.7078 0.0000 0.7046 0.0000 0.0000 0.0000 107. (0.00145) RY*( 4) C 7 s( 83.90%)p 0.19( 16.01%)d 0.00( 0.09%) 0.0000 -0.0138 0.9159 0.1029 0.3866 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0258 -0.0149 108. (0.00083) RY*( 5) C 7 s( 0.00%)p 1.00( 49.97%)d 1.00( 50.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0305 -0.7062 0.0000 0.0000 0.7073 0.0000 0.0000 0.0000 0.0000 109. (0.00083) RY*( 6) C 7 s( 0.00%)p 1.00( 49.97%)d 1.00( 50.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0305 -0.7062 0.0000 0.7073 0.0000 0.0000 0.0000 110. (0.00011) RY*( 7) C 7 s( 0.16%)p 0.73( 0.12%)d99.99( 99.72%) 0.0000 0.0225 0.0330 -0.0330 0.0083 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8648 0.4993 111. (0.00003) RY*( 8) C 7 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 112. (0.00003) RY*( 9) C 7 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 113. (0.00072) RY*( 1) O 8 s( 53.42%)p 0.34( 17.97%)d 0.54( 28.61%) 0.0000 -0.0192 0.7306 0.0000 0.0000 -0.0496 -0.4210 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4632 -0.2674 114. (0.00025) RY*( 2) O 8 s( 0.00%)p 1.00( 81.60%)d 0.23( 18.40%) 0.0000 0.0000 0.0000 0.0281 0.9029 0.0000 0.0000 0.0000 0.0000 -0.4290 0.0000 0.0000 0.0000 0.0000 115. (0.00025) RY*( 3) O 8 s( 0.00%)p 1.00( 81.60%)d 0.23( 18.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0281 0.9029 0.0000 0.0000 -0.4290 0.0000 0.0000 116. (0.00008) RY*( 4) O 8 s( 43.98%)p 0.89( 39.12%)d 0.38( 16.90%) 117. (0.00003) RY*( 5) O 8 s( 2.65%)p16.36( 43.41%)d20.33( 53.94%) 118. (0.00001) RY*( 6) O 8 s( 0.00%)p 1.00( 18.80%)d 4.32( 81.20%) 119. (0.00001) RY*( 7) O 8 s( 0.00%)p 1.00( 18.80%)d 4.32( 81.20%) 120. (0.00000) RY*( 8) O 8 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 121. (0.00000) RY*( 9) O 8 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 122. (0.00072) RY*( 1) O 9 s( 53.42%)p 0.34( 17.97%)d 0.54( 28.61%) 0.0000 -0.0192 0.7306 0.0496 0.4210 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4632 -0.2674 123. (0.00025) RY*( 2) O 9 s( 0.00%)p 1.00( 81.60%)d 0.23( 18.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0281 0.9029 0.0000 0.0000 0.4290 0.0000 0.0000 0.0000 0.0000 124. (0.00025) RY*( 3) O 9 s( 0.00%)p 1.00( 81.60%)d 0.23( 18.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0281 0.9029 0.0000 0.4290 0.0000 0.0000 0.0000 125. (0.00008) RY*( 4) O 9 s( 43.98%)p 0.89( 39.12%)d 0.38( 16.90%) 126. (0.00003) RY*( 5) O 9 s( 2.65%)p16.36( 43.41%)d20.33( 53.94%) 127. (0.00001) RY*( 6) O 9 s( 0.00%)p 1.00( 18.80%)d 4.32( 81.20%) 128. (0.00001) RY*( 7) O 9 s( 0.00%)p 1.00( 18.80%)d 4.32( 81.20%) 129. (0.00000) RY*( 8) O 9 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 130. (0.00000) RY*( 9) O 9 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 131. (0.00072) RY*( 1) O 10 s( 53.42%)p 0.34( 17.97%)d 0.54( 28.61%) 0.0000 -0.0192 0.7306 0.0000 0.0000 0.0496 0.4210 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4632 -0.2674 132. (0.00025) RY*( 2) O 10 s( 0.00%)p 1.00( 81.60%)d 0.23( 18.40%) 0.0000 0.0000 0.0000 0.0281 0.9029 0.0000 0.0000 0.0000 0.0000 0.4290 0.0000 0.0000 0.0000 0.0000 133. (0.00025) RY*( 3) O 10 s( 0.00%)p 1.00( 81.60%)d 0.23( 18.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0281 0.9029 0.0000 0.0000 0.4290 0.0000 0.0000 134. (0.00008) RY*( 4) O 10 s( 43.98%)p 0.89( 39.12%)d 0.38( 16.90%) 135. (0.00003) RY*( 5) O 10 s( 2.65%)p16.36( 43.41%)d20.33( 53.94%) 136. (0.00001) RY*( 6) O 10 s( 0.00%)p 1.00( 18.80%)d 4.32( 81.20%) 137. (0.00001) RY*( 7) O 10 s( 0.00%)p 1.00( 18.80%)d 4.32( 81.20%) 138. (0.00000) RY*( 8) O 10 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 139. (0.00000) RY*( 9) O 10 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 140. (0.00072) RY*( 1) O 11 s( 53.42%)p 0.34( 17.97%)d 0.54( 28.61%) 0.0000 -0.0192 0.7306 0.0000 0.0000 0.0000 0.0000 0.0496 0.4210 0.0000 0.0000 0.0000 0.0000 0.5349 141. (0.00025) RY*( 2) O 11 s( 0.00%)p 1.00( 81.60%)d 0.23( 18.40%) 0.0000 0.0000 0.0000 0.0281 0.9029 0.0000 0.0000 0.0000 0.0000 0.0000 0.4290 0.0000 0.0000 0.0000 142. (0.00025) RY*( 3) O 11 s( 0.00%)p 1.00( 81.60%)d 0.23( 18.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0281 0.9029 0.0000 0.0000 0.0000 0.0000 0.4290 0.0000 0.0000 143. (0.00008) RY*( 4) O 11 s( 43.98%)p 0.89( 39.12%)d 0.38( 16.90%) 144. (0.00003) RY*( 5) O 11 s( 2.65%)p16.36( 43.41%)d20.33( 53.94%) 145. (0.00001) RY*( 6) O 11 s( 0.00%)p 1.00( 18.80%)d 4.32( 81.20%) 146. (0.00001) RY*( 7) O 11 s( 0.00%)p 1.00( 18.80%)d 4.32( 81.20%) 147. (0.00000) RY*( 8) O 11 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 148. (0.00000) RY*( 9) O 11 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 149. (0.00072) RY*( 1) O 12 s( 53.42%)p 0.34( 17.97%)d 0.54( 28.61%) 0.0000 -0.0192 0.7306 -0.0496 -0.4210 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4632 -0.2674 150. (0.00025) RY*( 2) O 12 s( 0.00%)p 1.00( 81.60%)d 0.23( 18.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0281 0.9029 0.0000 0.0000 -0.4290 0.0000 0.0000 0.0000 0.0000 151. (0.00025) RY*( 3) O 12 s( 0.00%)p 1.00( 81.60%)d 0.23( 18.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0281 0.9029 0.0000 -0.4290 0.0000 0.0000 0.0000 152. (0.00008) RY*( 4) O 12 s( 43.98%)p 0.89( 39.12%)d 0.38( 16.90%) 153. (0.00003) RY*( 5) O 12 s( 2.65%)p16.36( 43.41%)d20.33( 53.94%) 154. (0.00001) RY*( 6) O 12 s( 0.00%)p 1.00( 18.80%)d 4.32( 81.20%) 155. (0.00001) RY*( 7) O 12 s( 0.00%)p 1.00( 18.80%)d 4.32( 81.20%) 156. (0.00000) RY*( 8) O 12 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 157. (0.00000) RY*( 9) O 12 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 158. (0.00072) RY*( 1) O 13 s( 53.42%)p 0.34( 17.97%)d 0.54( 28.61%) 0.0000 -0.0192 0.7306 0.0000 0.0000 0.0000 0.0000 -0.0496 -0.4210 0.0000 0.0000 0.0000 0.0000 0.5349 159. (0.00025) RY*( 2) O 13 s( 0.00%)p 1.00( 81.60%)d 0.23( 18.40%) 0.0000 0.0000 0.0000 0.0281 0.9029 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4290 0.0000 0.0000 0.0000 160. (0.00025) RY*( 3) O 13 s( 0.00%)p 1.00( 81.60%)d 0.23( 18.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0281 0.9029 0.0000 0.0000 0.0000 0.0000 -0.4290 0.0000 0.0000 161. (0.00008) RY*( 4) O 13 s( 43.98%)p 0.89( 39.12%)d 0.38( 16.90%) 162. (0.00003) RY*( 5) O 13 s( 2.65%)p16.36( 43.41%)d20.33( 53.94%) 163. (0.00001) RY*( 6) O 13 s( 0.00%)p 1.00( 18.80%)d 4.32( 81.20%) 164. (0.00001) RY*( 7) O 13 s( 0.00%)p 1.00( 18.80%)d 4.32( 81.20%) 165. (0.00000) RY*( 8) O 13 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 166. (0.00000) RY*( 9) O 13 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 167. (0.08698) BD*( 1)Cr 1 - C 2 ( 70.43%) 0.8392*Cr 1 s( 16.67%)p 3.00( 50.00%)d 2.00( 33.33%) -0.0022 0.4082 -0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0018 0.7071 -0.0084 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5746 -0.0565 ( 29.57%) -0.5438* C 2 s( 67.82%)p 0.47( 32.18%)d 0.00( 0.00%) 0.0008 0.8225 -0.0412 0.0000 0.0000 0.0000 0.0000 -0.5668 0.0237 0.0000 0.0000 0.0000 0.0000 -0.0018 168. (0.08698) BD*( 1)Cr 1 - C 3 ( 70.43%) 0.8392*Cr 1 s( 16.67%)p 3.00( 50.00%)d 2.00( 33.33%) -0.0022 0.4082 -0.0013 0.0000 0.0000 0.0000 -0.0018 0.7071 -0.0084 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4976 0.0490 -0.2873 0.0283 ( 29.57%) -0.5438* C 3 s( 67.82%)p 0.47( 32.18%)d 0.00( 0.00%) 0.0008 0.8225 -0.0412 0.0000 0.0000 -0.5668 0.0237 0.0000 0.0000 0.0000 0.0000 0.0000 0.0015 0.0009 169. (0.08698) BD*( 1)Cr 1 - C 4 ( 70.43%) 0.8392*Cr 1 s( 16.67%)p 3.00( 50.00%)d 2.00( 33.33%) -0.0022 0.4082 -0.0013 -0.0018 0.7071 -0.0084 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4976 -0.0490 -0.2873 0.0283 ( 29.57%) -0.5438* C 4 s( 67.82%)p 0.47( 32.18%)d 0.00( 0.00%) 0.0008 0.8225 -0.0412 -0.5668 0.0237 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0015 0.0009 170. (0.08698) BD*( 1)Cr 1 - C 5 ( 70.43%) 0.8392*Cr 1 s( 16.67%)p 3.00( 50.00%)d 2.00( 33.33%) -0.0022 0.4082 -0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0018 -0.7071 0.0084 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5746 -0.0565 ( 29.57%) -0.5438* C 5 s( 67.82%)p 0.47( 32.18%)d 0.00( 0.00%) 0.0008 0.8225 -0.0412 0.0000 0.0000 0.0000 0.0000 0.5668 -0.0237 0.0000 0.0000 0.0000 0.0000 -0.0018 171. (0.08698) BD*( 1)Cr 1 - C 6 ( 70.43%) 0.8392*Cr 1 s( 16.67%)p 3.00( 50.00%)d 2.00( 33.33%) -0.0022 0.4082 -0.0013 0.0000 0.0000 0.0000 0.0018 -0.7071 0.0084 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4976 0.0490 -0.2873 0.0283 ( 29.57%) -0.5438* C 6 s( 67.82%)p 0.47( 32.18%)d 0.00( 0.00%) 0.0008 0.8225 -0.0412 0.0000 0.0000 0.5668 -0.0237 0.0000 0.0000 0.0000 0.0000 0.0000 0.0015 0.0009 172. (0.08698) BD*( 1)Cr 1 - C 7 ( 70.43%) 0.8392*Cr 1 s( 16.67%)p 3.00( 50.00%)d 2.00( 33.33%) -0.0022 0.4082 -0.0013 0.0018 -0.7071 0.0084 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4976 -0.0490 -0.2873 0.0283 ( 29.57%) -0.5438* C 7 s( 67.82%)p 0.47( 32.18%)d 0.00( 0.00%) 0.0008 0.8225 -0.0412 0.5668 -0.0237 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0015 0.0009 173. (0.12037) BD*( 1) C 2 - O 11 ( 74.76%) 0.8646* C 2 s( 0.00%)p 1.00( 99.68%)d 0.00( 0.32%) 0.0000 0.0000 0.0000 0.9983 -0.0137 0.0000 0.0000 0.0000 0.0000 0.0000 0.0567 0.0000 0.0000 0.0000 ( 25.24%) -0.5024* O 11 s( 0.00%)p 1.00( 99.60%)d 0.00( 0.40%) 0.0000 0.0000 0.0000 0.9980 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0629 0.0000 0.0000 0.0000 174. (0.12037) BD*( 2) C 2 - O 11 ( 74.76%) 0.8646* C 2 s( 0.00%)p 1.00( 99.68%)d 0.00( 0.32%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9983 -0.0137 0.0000 0.0000 0.0000 0.0000 0.0567 0.0000 0.0000 ( 25.24%) -0.5024* O 11 s( 0.00%)p 1.00( 99.60%)d 0.00( 0.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9980 -0.0012 0.0000 0.0000 0.0000 0.0000 -0.0629 0.0000 0.0000 175. (0.00570) BD*( 3) C 2 - O 11 ( 69.85%) 0.8357* C 2 s( 33.45%)p 1.98( 66.36%)d 0.01( 0.19%) -0.0004 0.5627 0.1337 0.0000 0.0000 0.0000 0.0000 0.8102 0.0844 0.0000 0.0000 0.0000 0.0000 0.0432 ( 30.15%) -0.5491* O 11 s( 48.10%)p 1.07( 51.45%)d 0.01( 0.45%) 0.0000 0.6934 0.0126 0.0000 0.0000 0.0000 0.0000 -0.7172 0.0085 0.0000 0.0000 0.0000 0.0000 0.0674 176. (0.12037) BD*( 1) C 3 - O 10 ( 74.76%) 0.8646* C 3 s( 0.00%)p 1.00( 99.68%)d 0.00( 0.32%) 0.0000 0.0000 0.0000 0.9983 -0.0137 0.0000 0.0000 0.0000 0.0000 0.0567 0.0000 0.0000 0.0000 0.0000 ( 25.24%) -0.5024* O 10 s( 0.00%)p 1.00( 99.60%)d 0.00( 0.40%) 0.0000 0.0000 0.0000 0.9980 -0.0012 0.0000 0.0000 0.0000 0.0000 -0.0629 0.0000 0.0000 0.0000 0.0000 177. (0.12037) BD*( 2) C 3 - O 10 ( 74.76%) 0.8646* C 3 s( 0.00%)p 1.00( 99.68%)d 0.00( 0.32%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9983 -0.0137 0.0000 0.0000 0.0567 0.0000 0.0000 ( 25.24%) -0.5024* O 10 s( 0.00%)p 1.00( 99.60%)d 0.00( 0.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9980 -0.0012 0.0000 0.0000 -0.0629 0.0000 0.0000 178. (0.00570) BD*( 3) C 3 - O 10 ( 69.85%) 0.8357* C 3 s( 33.45%)p 1.98( 66.36%)d 0.01( 0.19%) -0.0004 0.5627 0.1337 0.0000 0.0000 0.8102 0.0844 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0374 -0.0216 ( 30.15%) -0.5491* O 10 s( 48.10%)p 1.07( 51.45%)d 0.01( 0.45%) 0.0000 0.6934 0.0126 0.0000 0.0000 -0.7172 0.0085 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0584 -0.0337 179. (0.12037) BD*( 1) C 4 - O 9 ( 74.76%) 0.8646* C 4 s( 0.00%)p 1.00( 99.68%)d 0.00( 0.32%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9983 -0.0137 0.0000 0.0000 0.0567 0.0000 0.0000 0.0000 0.0000 ( 25.24%) -0.5024* O 9 s( 0.00%)p 1.00( 99.60%)d 0.00( 0.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9980 -0.0012 0.0000 0.0000 -0.0629 0.0000 0.0000 0.0000 0.0000 180. (0.12037) BD*( 2) C 4 - O 9 ( 74.76%) 0.8646* C 4 s( 0.00%)p 1.00( 99.68%)d 0.00( 0.32%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9983 -0.0137 0.0000 0.0567 0.0000 0.0000 0.0000 ( 25.24%) -0.5024* O 9 s( 0.00%)p 1.00( 99.60%)d 0.00( 0.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9980 -0.0012 0.0000 -0.0629 0.0000 0.0000 0.0000 181. (0.00570) BD*( 3) C 4 - O 9 ( 69.85%) 0.8357* C 4 s( 33.45%)p 1.98( 66.36%)d 0.01( 0.19%) -0.0004 0.5627 0.1337 0.8102 0.0844 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0374 -0.0216 ( 30.15%) -0.5491* O 9 s( 48.10%)p 1.07( 51.45%)d 0.01( 0.45%) 0.0000 0.6934 0.0126 -0.7172 0.0085 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0584 -0.0337 182. (0.12037) BD*( 1) C 5 - O 13 ( 74.76%) 0.8646* C 5 s( 0.00%)p 1.00( 99.68%)d 0.00( 0.32%) 0.0000 0.0000 0.0000 0.9983 -0.0137 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0567 0.0000 0.0000 0.0000 ( 25.24%) -0.5024* O 13 s( 0.00%)p 1.00( 99.60%)d 0.00( 0.40%) 0.0000 0.0000 0.0000 0.9980 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0629 0.0000 0.0000 0.0000 183. (0.12037) BD*( 2) C 5 - O 13 ( 74.76%) 0.8646* C 5 s( 0.00%)p 1.00( 99.68%)d 0.00( 0.32%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9983 -0.0137 0.0000 0.0000 0.0000 0.0000 -0.0567 0.0000 0.0000 ( 25.24%) -0.5024* O 13 s( 0.00%)p 1.00( 99.60%)d 0.00( 0.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9980 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0629 0.0000 0.0000 184. (0.00570) BD*( 3) C 5 - O 13 ( 69.85%) 0.8357* C 5 s( 33.45%)p 1.98( 66.36%)d 0.01( 0.19%) -0.0004 0.5627 0.1337 0.0000 0.0000 0.0000 0.0000 -0.8102 -0.0844 0.0000 0.0000 0.0000 0.0000 0.0432 ( 30.15%) -0.5491* O 13 s( 48.10%)p 1.07( 51.45%)d 0.01( 0.45%) 0.0000 0.6934 0.0126 0.0000 0.0000 0.0000 0.0000 0.7172 -0.0085 0.0000 0.0000 0.0000 0.0000 0.0674 185. (0.12037) BD*( 1) C 6 - O 8 ( 74.76%) 0.8646* C 6 s( 0.00%)p 1.00( 99.68%)d 0.00( 0.32%) 0.0000 0.0000 0.0000 0.9983 -0.0137 0.0000 0.0000 0.0000 0.0000 -0.0567 0.0000 0.0000 0.0000 0.0000 ( 25.24%) -0.5024* O 8 s( 0.00%)p 1.00( 99.60%)d 0.00( 0.40%) 0.0000 0.0000 0.0000 0.9980 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0629 0.0000 0.0000 0.0000 0.0000 186. (0.12037) BD*( 2) C 6 - O 8 ( 74.76%) 0.8646* C 6 s( 0.00%)p 1.00( 99.68%)d 0.00( 0.32%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9983 -0.0137 0.0000 0.0000 -0.0567 0.0000 0.0000 ( 25.24%) -0.5024* O 8 s( 0.00%)p 1.00( 99.60%)d 0.00( 0.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9980 -0.0012 0.0000 0.0000 0.0629 0.0000 0.0000 187. (0.00570) BD*( 3) C 6 - O 8 ( 69.85%) 0.8357* C 6 s( 33.45%)p 1.98( 66.36%)d 0.01( 0.19%) -0.0004 0.5627 0.1337 0.0000 0.0000 -0.8102 -0.0844 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0374 -0.0216 ( 30.15%) -0.5491* O 8 s( 48.10%)p 1.07( 51.45%)d 0.01( 0.45%) 0.0000 0.6934 0.0126 0.0000 0.0000 0.7172 -0.0085 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0584 -0.0337 188. (0.12037) BD*( 1) C 7 - O 12 ( 74.76%) 0.8646* C 7 s( 0.00%)p 1.00( 99.68%)d 0.00( 0.32%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9983 -0.0137 0.0000 0.0000 -0.0567 0.0000 0.0000 0.0000 0.0000 ( 25.24%) -0.5024* O 12 s( 0.00%)p 1.00( 99.60%)d 0.00( 0.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9980 -0.0012 0.0000 0.0000 0.0629 0.0000 0.0000 0.0000 0.0000 189. (0.12037) BD*( 2) C 7 - O 12 ( 74.76%) 0.8646* C 7 s( 0.00%)p 1.00( 99.68%)d 0.00( 0.32%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9983 -0.0137 0.0000 -0.0567 0.0000 0.0000 0.0000 ( 25.24%) -0.5024* O 12 s( 0.00%)p 1.00( 99.60%)d 0.00( 0.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9980 -0.0012 0.0000 0.0629 0.0000 0.0000 0.0000 190. (0.00570) BD*( 3) C 7 - O 12 ( 69.85%) 0.8357* C 7 s( 33.45%)p 1.98( 66.36%)d 0.01( 0.19%) -0.0004 0.5627 0.1337 -0.8102 -0.0844 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0374 -0.0216 ( 30.15%) -0.5491* O 12 s( 48.10%)p 1.07( 51.45%)d 0.01( 0.45%) 0.0000 0.6934 0.0126 0.7172 -0.0085 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0584 -0.0337 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 7. BD ( 1) C 2 - O 11 0.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 8. BD ( 2) C 2 - O 11 0.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 10. BD ( 1) C 3 - O 10 90.0 90.0 90.0 0.0 90.0 90.0 0.0 90.0 11. BD ( 2) C 3 - O 10 90.0 90.0 0.0 0.0 90.0 0.0 0.0 90.0 13. BD ( 1) C 4 - O 9 90.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 14. BD ( 2) C 4 - O 9 90.0 0.0 0.0 0.0 90.0 0.0 0.0 90.0 16. BD ( 1) C 5 - O 13 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 17. BD ( 2) C 5 - O 13 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 19. BD ( 1) C 6 - O 8 90.0 270.0 90.0 0.0 90.0 90.0 0.0 90.0 20. BD ( 2) C 6 - O 8 90.0 270.0 0.0 0.0 90.0 0.0 0.0 90.0 22. BD ( 1) C 7 - O 12 90.0 180.0 90.0 90.0 90.0 90.0 90.0 90.0 23. BD ( 2) C 7 - O 12 90.0 180.0 0.0 0.0 90.0 0.0 0.0 90.0 44. LP ( 1) O 8 -- -- 90.0 270.0 -- -- -- -- 45. LP ( 1) O 9 -- -- 90.0 0.0 -- -- -- -- 46. LP ( 1) O 10 -- -- 90.0 90.0 -- -- -- -- 47. LP ( 1) O 11 -- -- 0.0 0.0 -- -- -- -- 48. LP ( 1) O 12 -- -- 90.0 180.0 -- -- -- -- 49. LP ( 1) O 13 -- -- 180.0 0.0 -- -- -- -- 173. BD*( 1) C 2 - O 11 0.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 174. BD*( 2) C 2 - O 11 0.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 176. BD*( 1) C 3 - O 10 90.0 90.0 90.0 0.0 90.0 90.0 0.0 90.0 177. BD*( 2) C 3 - O 10 90.0 90.0 0.0 0.0 90.0 0.0 0.0 90.0 179. BD*( 1) C 4 - O 9 90.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 180. BD*( 2) C 4 - O 9 90.0 0.0 0.0 0.0 90.0 0.0 0.0 90.0 182. BD*( 1) C 5 - O 13 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 183. BD*( 2) C 5 - O 13 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 185. BD*( 1) C 6 - O 8 90.0 270.0 90.0 0.0 90.0 90.0 0.0 90.0 186. BD*( 2) C 6 - O 8 90.0 270.0 0.0 0.0 90.0 0.0 0.0 90.0 188. BD*( 1) C 7 - O 12 90.0 180.0 90.0 90.0 90.0 90.0 90.0 90.0 189. BD*( 2) C 7 - O 12 90.0 180.0 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Cr 1 - C 2 / 50. RY*( 1)Cr 1 7.07 12.44 0.272 1. BD ( 1)Cr 1 - C 2 / 52. RY*( 3)Cr 1 1.16 1.84 0.042 1. BD ( 1)Cr 1 - C 2 / 59. RY*( 1) C 2 3.00 1.88 0.069 1. BD ( 1)Cr 1 - C 2 / 62. RY*( 4) C 2 4.32 4.82 0.133 1. BD ( 1)Cr 1 - C 2 / 68. RY*( 1) C 3 4.07 1.88 0.080 1. BD ( 1)Cr 1 - C 2 / 71. RY*( 4) C 3 5.15 4.82 0.145 1. BD ( 1)Cr 1 - C 2 / 77. RY*( 1) C 4 4.07 1.88 0.080 1. BD ( 1)Cr 1 - C 2 / 80. RY*( 4) C 4 5.15 4.82 0.145 1. BD ( 1)Cr 1 - C 2 / 86. RY*( 1) C 5 2.72 1.88 0.065 1. BD ( 1)Cr 1 - C 2 / 89. RY*( 4) C 5 5.40 4.82 0.148 1. BD ( 1)Cr 1 - C 2 / 95. RY*( 1) C 6 4.07 1.88 0.080 1. BD ( 1)Cr 1 - C 2 / 98. RY*( 4) C 6 5.15 4.82 0.145 1. BD ( 1)Cr 1 - C 2 /104. RY*( 1) C 7 4.07 1.88 0.080 1. BD ( 1)Cr 1 - C 2 /107. RY*( 4) C 7 5.15 4.82 0.145 1. BD ( 1)Cr 1 - C 2 /113. RY*( 1) O 8 2.59 3.71 0.090 1. BD ( 1)Cr 1 - C 2 /116. RY*( 4) O 8 1.93 2.91 0.069 1. BD ( 1)Cr 1 - C 2 /122. RY*( 1) O 9 2.59 3.71 0.090 1. BD ( 1)Cr 1 - C 2 /125. RY*( 4) O 9 1.93 2.91 0.069 1. BD ( 1)Cr 1 - C 2 /131. RY*( 1) O 10 2.59 3.71 0.090 1. BD ( 1)Cr 1 - C 2 /134. RY*( 4) O 10 1.93 2.91 0.069 1. BD ( 1)Cr 1 - C 2 /140. RY*( 1) O 11 6.86 3.71 0.147 1. BD ( 1)Cr 1 - C 2 /143. RY*( 4) O 11 1.47 2.91 0.060 1. BD ( 1)Cr 1 - C 2 /149. RY*( 1) O 12 2.59 3.71 0.090 1. BD ( 1)Cr 1 - C 2 /152. RY*( 4) O 12 1.93 2.91 0.069 1. BD ( 1)Cr 1 - C 2 /158. RY*( 1) O 13 3.39 3.71 0.103 1. BD ( 1)Cr 1 - C 2 /161. RY*( 4) O 13 2.49 2.91 0.078 1. BD ( 1)Cr 1 - C 2 /162. RY*( 5) O 13 0.62 2.91 0.039 1. BD ( 1)Cr 1 - C 2 /167. BD*( 1)Cr 1 - C 2 2.88 0.98 0.048 1. BD ( 1)Cr 1 - C 2 /168. BD*( 1)Cr 1 - C 3 6.49 0.98 0.072 1. BD ( 1)Cr 1 - C 2 /169. BD*( 1)Cr 1 - C 4 6.49 0.98 0.072 1. BD ( 1)Cr 1 - C 2 /170. BD*( 1)Cr 1 - C 5 7.76 0.98 0.078 1. BD ( 1)Cr 1 - C 2 /171. BD*( 1)Cr 1 - C 6 6.49 0.98 0.072 1. BD ( 1)Cr 1 - C 2 /172. BD*( 1)Cr 1 - C 7 6.49 0.98 0.072 1. BD ( 1)Cr 1 - C 2 /175. BD*( 3) C 2 - O 11 2.41 1.28 0.051 1. BD ( 1)Cr 1 - C 2 /177. BD*( 2) C 3 - O 10 2.85 0.58 0.036 1. BD ( 1)Cr 1 - C 2 /180. BD*( 2) C 4 - O 9 2.85 0.58 0.036 1. BD ( 1)Cr 1 - C 2 /186. BD*( 2) C 6 - O 8 2.85 0.58 0.036 1. BD ( 1)Cr 1 - C 2 /189. BD*( 2) C 7 - O 12 2.85 0.58 0.036 2. BD ( 1)Cr 1 - C 3 / 50. RY*( 1)Cr 1 7.07 12.44 0.272 2. BD ( 1)Cr 1 - C 3 / 51. RY*( 2)Cr 1 0.87 1.84 0.037 2. BD ( 1)Cr 1 - C 3 / 59. RY*( 1) C 2 4.07 1.88 0.080 2. BD ( 1)Cr 1 - C 3 / 62. RY*( 4) C 2 5.15 4.82 0.145 2. BD ( 1)Cr 1 - C 3 / 68. RY*( 1) C 3 3.00 1.88 0.069 2. BD ( 1)Cr 1 - C 3 / 71. RY*( 4) C 3 4.32 4.82 0.133 2. BD ( 1)Cr 1 - C 3 / 77. RY*( 1) C 4 4.07 1.88 0.080 2. BD ( 1)Cr 1 - C 3 / 80. RY*( 4) C 4 5.15 4.82 0.145 2. BD ( 1)Cr 1 - C 3 / 86. RY*( 1) C 5 4.07 1.88 0.080 2. BD ( 1)Cr 1 - C 3 / 89. RY*( 4) C 5 5.15 4.82 0.145 2. BD ( 1)Cr 1 - C 3 / 95. RY*( 1) C 6 2.72 1.88 0.065 2. BD ( 1)Cr 1 - C 3 / 98. RY*( 4) C 6 5.40 4.82 0.148 2. BD ( 1)Cr 1 - C 3 /104. RY*( 1) C 7 4.07 1.88 0.080 2. BD ( 1)Cr 1 - C 3 /107. RY*( 4) C 7 5.15 4.82 0.145 2. BD ( 1)Cr 1 - C 3 /113. RY*( 1) O 8 3.39 3.71 0.103 2. BD ( 1)Cr 1 - C 3 /116. RY*( 4) O 8 2.49 2.91 0.078 2. BD ( 1)Cr 1 - C 3 /117. RY*( 5) O 8 0.62 2.91 0.039 2. BD ( 1)Cr 1 - C 3 /122. RY*( 1) O 9 2.59 3.71 0.090 2. BD ( 1)Cr 1 - C 3 /125. RY*( 4) O 9 1.93 2.91 0.069 2. BD ( 1)Cr 1 - C 3 /131. RY*( 1) O 10 6.86 3.71 0.147 2. BD ( 1)Cr 1 - C 3 /134. RY*( 4) O 10 1.47 2.91 0.060 2. BD ( 1)Cr 1 - C 3 /140. RY*( 1) O 11 2.59 3.71 0.090 2. BD ( 1)Cr 1 - C 3 /143. RY*( 4) O 11 1.93 2.91 0.069 2. BD ( 1)Cr 1 - C 3 /149. RY*( 1) O 12 2.59 3.71 0.090 2. BD ( 1)Cr 1 - C 3 /152. RY*( 4) O 12 1.93 2.91 0.069 2. BD ( 1)Cr 1 - C 3 /158. RY*( 1) O 13 2.59 3.71 0.090 2. BD ( 1)Cr 1 - C 3 /161. RY*( 4) O 13 1.93 2.91 0.069 2. BD ( 1)Cr 1 - C 3 /167. BD*( 1)Cr 1 - C 2 6.49 0.98 0.072 2. BD ( 1)Cr 1 - C 3 /168. BD*( 1)Cr 1 - C 3 2.88 0.98 0.048 2. BD ( 1)Cr 1 - C 3 /169. BD*( 1)Cr 1 - C 4 6.49 0.98 0.072 2. BD ( 1)Cr 1 - C 3 /170. BD*( 1)Cr 1 - C 5 6.49 0.98 0.072 2. BD ( 1)Cr 1 - C 3 /171. BD*( 1)Cr 1 - C 6 7.76 0.98 0.078 2. BD ( 1)Cr 1 - C 3 /172. BD*( 1)Cr 1 - C 7 6.49 0.98 0.072 2. BD ( 1)Cr 1 - C 3 /174. BD*( 2) C 2 - O 11 2.85 0.58 0.036 2. BD ( 1)Cr 1 - C 3 /178. BD*( 3) C 3 - O 10 2.41 1.28 0.051 2. BD ( 1)Cr 1 - C 3 /179. BD*( 1) C 4 - O 9 2.85 0.58 0.036 2. BD ( 1)Cr 1 - C 3 /183. BD*( 2) C 5 - O 13 2.85 0.58 0.036 2. BD ( 1)Cr 1 - C 3 /188. BD*( 1) C 7 - O 12 2.85 0.58 0.036 3. BD ( 1)Cr 1 - C 4 / 50. RY*( 1)Cr 1 7.07 12.44 0.272 3. BD ( 1)Cr 1 - C 4 / 51. RY*( 2)Cr 1 0.87 1.84 0.037 3. BD ( 1)Cr 1 - C 4 / 59. RY*( 1) C 2 4.07 1.88 0.080 3. BD ( 1)Cr 1 - C 4 / 62. RY*( 4) C 2 5.15 4.82 0.145 3. BD ( 1)Cr 1 - C 4 / 68. RY*( 1) C 3 4.07 1.88 0.080 3. BD ( 1)Cr 1 - C 4 / 71. RY*( 4) C 3 5.15 4.82 0.145 3. BD ( 1)Cr 1 - C 4 / 77. RY*( 1) C 4 3.00 1.88 0.069 3. BD ( 1)Cr 1 - C 4 / 80. RY*( 4) C 4 4.32 4.82 0.133 3. BD ( 1)Cr 1 - C 4 / 86. RY*( 1) C 5 4.07 1.88 0.080 3. BD ( 1)Cr 1 - C 4 / 89. RY*( 4) C 5 5.15 4.82 0.145 3. BD ( 1)Cr 1 - C 4 / 95. RY*( 1) C 6 4.07 1.88 0.080 3. BD ( 1)Cr 1 - C 4 / 98. RY*( 4) C 6 5.15 4.82 0.145 3. BD ( 1)Cr 1 - C 4 /104. RY*( 1) C 7 2.72 1.88 0.065 3. BD ( 1)Cr 1 - C 4 /107. RY*( 4) C 7 5.40 4.82 0.148 3. BD ( 1)Cr 1 - C 4 /113. RY*( 1) O 8 2.59 3.71 0.090 3. BD ( 1)Cr 1 - C 4 /116. RY*( 4) O 8 1.93 2.91 0.069 3. BD ( 1)Cr 1 - C 4 /122. RY*( 1) O 9 6.86 3.71 0.147 3. BD ( 1)Cr 1 - C 4 /125. RY*( 4) O 9 1.47 2.91 0.060 3. BD ( 1)Cr 1 - C 4 /131. RY*( 1) O 10 2.59 3.71 0.090 3. BD ( 1)Cr 1 - C 4 /134. RY*( 4) O 10 1.93 2.91 0.069 3. BD ( 1)Cr 1 - C 4 /140. RY*( 1) O 11 2.59 3.71 0.090 3. BD ( 1)Cr 1 - C 4 /143. RY*( 4) O 11 1.93 2.91 0.069 3. BD ( 1)Cr 1 - C 4 /149. RY*( 1) O 12 3.39 3.71 0.103 3. BD ( 1)Cr 1 - C 4 /152. RY*( 4) O 12 2.49 2.91 0.078 3. BD ( 1)Cr 1 - C 4 /153. RY*( 5) O 12 0.62 2.91 0.039 3. BD ( 1)Cr 1 - C 4 /158. RY*( 1) O 13 2.59 3.71 0.090 3. BD ( 1)Cr 1 - C 4 /161. RY*( 4) O 13 1.93 2.91 0.069 3. BD ( 1)Cr 1 - C 4 /167. BD*( 1)Cr 1 - C 2 6.49 0.98 0.072 3. BD ( 1)Cr 1 - C 4 /168. BD*( 1)Cr 1 - C 3 6.49 0.98 0.072 3. BD ( 1)Cr 1 - C 4 /169. BD*( 1)Cr 1 - C 4 2.88 0.98 0.048 3. BD ( 1)Cr 1 - C 4 /170. BD*( 1)Cr 1 - C 5 6.49 0.98 0.072 3. BD ( 1)Cr 1 - C 4 /171. BD*( 1)Cr 1 - C 6 6.49 0.98 0.072 3. BD ( 1)Cr 1 - C 4 /172. BD*( 1)Cr 1 - C 7 7.76 0.98 0.078 3. BD ( 1)Cr 1 - C 4 /173. BD*( 1) C 2 - O 11 2.85 0.58 0.036 3. BD ( 1)Cr 1 - C 4 /176. BD*( 1) C 3 - O 10 2.85 0.58 0.036 3. BD ( 1)Cr 1 - C 4 /181. BD*( 3) C 4 - O 9 2.41 1.28 0.051 3. BD ( 1)Cr 1 - C 4 /182. BD*( 1) C 5 - O 13 2.85 0.58 0.036 3. BD ( 1)Cr 1 - C 4 /185. BD*( 1) C 6 - O 8 2.85 0.58 0.036 4. BD ( 1)Cr 1 - C 5 / 50. RY*( 1)Cr 1 7.07 12.44 0.272 4. BD ( 1)Cr 1 - C 5 / 52. RY*( 3)Cr 1 1.16 1.84 0.042 4. BD ( 1)Cr 1 - C 5 / 59. RY*( 1) C 2 2.72 1.88 0.065 4. BD ( 1)Cr 1 - C 5 / 62. RY*( 4) C 2 5.40 4.82 0.148 4. BD ( 1)Cr 1 - C 5 / 68. RY*( 1) C 3 4.07 1.88 0.080 4. BD ( 1)Cr 1 - C 5 / 71. RY*( 4) C 3 5.15 4.82 0.145 4. BD ( 1)Cr 1 - C 5 / 77. RY*( 1) C 4 4.07 1.88 0.080 4. BD ( 1)Cr 1 - C 5 / 80. RY*( 4) C 4 5.15 4.82 0.145 4. BD ( 1)Cr 1 - C 5 / 86. RY*( 1) C 5 3.00 1.88 0.069 4. BD ( 1)Cr 1 - C 5 / 89. RY*( 4) C 5 4.32 4.82 0.133 4. BD ( 1)Cr 1 - C 5 / 95. RY*( 1) C 6 4.07 1.88 0.080 4. BD ( 1)Cr 1 - C 5 / 98. RY*( 4) C 6 5.15 4.82 0.145 4. BD ( 1)Cr 1 - C 5 /104. RY*( 1) C 7 4.07 1.88 0.080 4. BD ( 1)Cr 1 - C 5 /107. RY*( 4) C 7 5.15 4.82 0.145 4. BD ( 1)Cr 1 - C 5 /113. RY*( 1) O 8 2.59 3.71 0.090 4. BD ( 1)Cr 1 - C 5 /116. RY*( 4) O 8 1.93 2.91 0.069 4. BD ( 1)Cr 1 - C 5 /122. RY*( 1) O 9 2.59 3.71 0.090 4. BD ( 1)Cr 1 - C 5 /125. RY*( 4) O 9 1.93 2.91 0.069 4. BD ( 1)Cr 1 - C 5 /131. RY*( 1) O 10 2.59 3.71 0.090 4. BD ( 1)Cr 1 - C 5 /134. RY*( 4) O 10 1.93 2.91 0.069 4. BD ( 1)Cr 1 - C 5 /140. RY*( 1) O 11 3.39 3.71 0.103 4. BD ( 1)Cr 1 - C 5 /143. RY*( 4) O 11 2.49 2.91 0.078 4. BD ( 1)Cr 1 - C 5 /144. RY*( 5) O 11 0.62 2.91 0.039 4. BD ( 1)Cr 1 - C 5 /149. RY*( 1) O 12 2.59 3.71 0.090 4. BD ( 1)Cr 1 - C 5 /152. RY*( 4) O 12 1.93 2.91 0.069 4. BD ( 1)Cr 1 - C 5 /158. RY*( 1) O 13 6.86 3.71 0.147 4. BD ( 1)Cr 1 - C 5 /161. RY*( 4) O 13 1.47 2.91 0.060 4. BD ( 1)Cr 1 - C 5 /167. BD*( 1)Cr 1 - C 2 7.76 0.98 0.078 4. BD ( 1)Cr 1 - C 5 /168. BD*( 1)Cr 1 - C 3 6.49 0.98 0.072 4. BD ( 1)Cr 1 - C 5 /169. BD*( 1)Cr 1 - C 4 6.49 0.98 0.072 4. BD ( 1)Cr 1 - C 5 /170. BD*( 1)Cr 1 - C 5 2.88 0.98 0.048 4. BD ( 1)Cr 1 - C 5 /171. BD*( 1)Cr 1 - C 6 6.49 0.98 0.072 4. BD ( 1)Cr 1 - C 5 /172. BD*( 1)Cr 1 - C 7 6.49 0.98 0.072 4. BD ( 1)Cr 1 - C 5 /177. BD*( 2) C 3 - O 10 2.85 0.58 0.036 4. BD ( 1)Cr 1 - C 5 /180. BD*( 2) C 4 - O 9 2.85 0.58 0.036 4. BD ( 1)Cr 1 - C 5 /184. BD*( 3) C 5 - O 13 2.41 1.28 0.051 4. BD ( 1)Cr 1 - C 5 /186. BD*( 2) C 6 - O 8 2.85 0.58 0.036 4. BD ( 1)Cr 1 - C 5 /189. BD*( 2) C 7 - O 12 2.85 0.58 0.036 5. BD ( 1)Cr 1 - C 6 / 50. RY*( 1)Cr 1 7.07 12.44 0.272 5. BD ( 1)Cr 1 - C 6 / 51. RY*( 2)Cr 1 0.87 1.84 0.037 5. BD ( 1)Cr 1 - C 6 / 59. RY*( 1) C 2 4.07 1.88 0.080 5. BD ( 1)Cr 1 - C 6 / 62. RY*( 4) C 2 5.15 4.82 0.145 5. BD ( 1)Cr 1 - C 6 / 68. RY*( 1) C 3 2.72 1.88 0.065 5. BD ( 1)Cr 1 - C 6 / 71. RY*( 4) C 3 5.40 4.82 0.148 5. BD ( 1)Cr 1 - C 6 / 77. RY*( 1) C 4 4.07 1.88 0.080 5. BD ( 1)Cr 1 - C 6 / 80. RY*( 4) C 4 5.15 4.82 0.145 5. BD ( 1)Cr 1 - C 6 / 86. RY*( 1) C 5 4.07 1.88 0.080 5. BD ( 1)Cr 1 - C 6 / 89. RY*( 4) C 5 5.15 4.82 0.145 5. BD ( 1)Cr 1 - C 6 / 95. RY*( 1) C 6 3.00 1.88 0.069 5. BD ( 1)Cr 1 - C 6 / 98. RY*( 4) C 6 4.32 4.82 0.133 5. BD ( 1)Cr 1 - C 6 /104. RY*( 1) C 7 4.07 1.88 0.080 5. BD ( 1)Cr 1 - C 6 /107. RY*( 4) C 7 5.15 4.82 0.145 5. BD ( 1)Cr 1 - C 6 /113. RY*( 1) O 8 6.86 3.71 0.147 5. BD ( 1)Cr 1 - C 6 /116. RY*( 4) O 8 1.47 2.91 0.060 5. BD ( 1)Cr 1 - C 6 /122. RY*( 1) O 9 2.59 3.71 0.090 5. BD ( 1)Cr 1 - C 6 /125. RY*( 4) O 9 1.93 2.91 0.069 5. BD ( 1)Cr 1 - C 6 /131. RY*( 1) O 10 3.39 3.71 0.103 5. BD ( 1)Cr 1 - C 6 /134. RY*( 4) O 10 2.49 2.91 0.078 5. BD ( 1)Cr 1 - C 6 /135. RY*( 5) O 10 0.62 2.91 0.039 5. BD ( 1)Cr 1 - C 6 /140. RY*( 1) O 11 2.59 3.71 0.090 5. BD ( 1)Cr 1 - C 6 /143. RY*( 4) O 11 1.93 2.91 0.069 5. BD ( 1)Cr 1 - C 6 /149. RY*( 1) O 12 2.59 3.71 0.090 5. BD ( 1)Cr 1 - C 6 /152. RY*( 4) O 12 1.93 2.91 0.069 5. BD ( 1)Cr 1 - C 6 /158. RY*( 1) O 13 2.59 3.71 0.090 5. BD ( 1)Cr 1 - C 6 /161. RY*( 4) O 13 1.93 2.91 0.069 5. BD ( 1)Cr 1 - C 6 /167. BD*( 1)Cr 1 - C 2 6.49 0.98 0.072 5. BD ( 1)Cr 1 - C 6 /168. BD*( 1)Cr 1 - C 3 7.76 0.98 0.078 5. BD ( 1)Cr 1 - C 6 /169. BD*( 1)Cr 1 - C 4 6.49 0.98 0.072 5. BD ( 1)Cr 1 - C 6 /170. BD*( 1)Cr 1 - C 5 6.49 0.98 0.072 5. BD ( 1)Cr 1 - C 6 /171. BD*( 1)Cr 1 - C 6 2.88 0.98 0.048 5. BD ( 1)Cr 1 - C 6 /172. BD*( 1)Cr 1 - C 7 6.49 0.98 0.072 5. BD ( 1)Cr 1 - C 6 /174. BD*( 2) C 2 - O 11 2.85 0.58 0.036 5. BD ( 1)Cr 1 - C 6 /179. BD*( 1) C 4 - O 9 2.85 0.58 0.036 5. BD ( 1)Cr 1 - C 6 /183. BD*( 2) C 5 - O 13 2.85 0.58 0.036 5. BD ( 1)Cr 1 - C 6 /187. BD*( 3) C 6 - O 8 2.41 1.28 0.051 5. BD ( 1)Cr 1 - C 6 /188. BD*( 1) C 7 - O 12 2.85 0.58 0.036 6. BD ( 1)Cr 1 - C 7 / 50. RY*( 1)Cr 1 7.07 12.44 0.272 6. BD ( 1)Cr 1 - C 7 / 51. RY*( 2)Cr 1 0.87 1.84 0.037 6. BD ( 1)Cr 1 - C 7 / 59. RY*( 1) C 2 4.07 1.88 0.080 6. BD ( 1)Cr 1 - C 7 / 62. RY*( 4) C 2 5.15 4.82 0.145 6. BD ( 1)Cr 1 - C 7 / 68. RY*( 1) C 3 4.07 1.88 0.080 6. BD ( 1)Cr 1 - C 7 / 71. RY*( 4) C 3 5.15 4.82 0.145 6. BD ( 1)Cr 1 - C 7 / 77. RY*( 1) C 4 2.72 1.88 0.065 6. BD ( 1)Cr 1 - C 7 / 80. RY*( 4) C 4 5.40 4.82 0.148 6. BD ( 1)Cr 1 - C 7 / 86. RY*( 1) C 5 4.07 1.88 0.080 6. BD ( 1)Cr 1 - C 7 / 89. RY*( 4) C 5 5.15 4.82 0.145 6. BD ( 1)Cr 1 - C 7 / 95. RY*( 1) C 6 4.07 1.88 0.080 6. BD ( 1)Cr 1 - C 7 / 98. RY*( 4) C 6 5.15 4.82 0.145 6. BD ( 1)Cr 1 - C 7 /104. RY*( 1) C 7 3.00 1.88 0.069 6. BD ( 1)Cr 1 - C 7 /107. RY*( 4) C 7 4.32 4.82 0.133 6. BD ( 1)Cr 1 - C 7 /113. RY*( 1) O 8 2.59 3.71 0.090 6. BD ( 1)Cr 1 - C 7 /116. RY*( 4) O 8 1.93 2.91 0.069 6. BD ( 1)Cr 1 - C 7 /122. RY*( 1) O 9 3.39 3.71 0.103 6. BD ( 1)Cr 1 - C 7 /125. RY*( 4) O 9 2.49 2.91 0.078 6. BD ( 1)Cr 1 - C 7 /126. RY*( 5) O 9 0.62 2.91 0.039 6. BD ( 1)Cr 1 - C 7 /131. RY*( 1) O 10 2.59 3.71 0.090 6. BD ( 1)Cr 1 - C 7 /134. RY*( 4) O 10 1.93 2.91 0.069 6. BD ( 1)Cr 1 - C 7 /140. RY*( 1) O 11 2.59 3.71 0.090 6. BD ( 1)Cr 1 - C 7 /143. RY*( 4) O 11 1.93 2.91 0.069 6. BD ( 1)Cr 1 - C 7 /149. RY*( 1) O 12 6.86 3.71 0.147 6. BD ( 1)Cr 1 - C 7 /152. RY*( 4) O 12 1.47 2.91 0.060 6. BD ( 1)Cr 1 - C 7 /158. RY*( 1) O 13 2.59 3.71 0.090 6. BD ( 1)Cr 1 - C 7 /161. RY*( 4) O 13 1.93 2.91 0.069 6. BD ( 1)Cr 1 - C 7 /167. BD*( 1)Cr 1 - C 2 6.49 0.98 0.072 6. BD ( 1)Cr 1 - C 7 /168. BD*( 1)Cr 1 - C 3 6.49 0.98 0.072 6. BD ( 1)Cr 1 - C 7 /169. BD*( 1)Cr 1 - C 4 7.76 0.98 0.078 6. BD ( 1)Cr 1 - C 7 /170. BD*( 1)Cr 1 - C 5 6.49 0.98 0.072 6. BD ( 1)Cr 1 - C 7 /171. BD*( 1)Cr 1 - C 6 6.49 0.98 0.072 6. BD ( 1)Cr 1 - C 7 /172. BD*( 1)Cr 1 - C 7 2.88 0.98 0.048 6. BD ( 1)Cr 1 - C 7 /173. BD*( 1) C 2 - O 11 2.85 0.58 0.036 6. BD ( 1)Cr 1 - C 7 /176. BD*( 1) C 3 - O 10 2.85 0.58 0.036 6. BD ( 1)Cr 1 - C 7 /182. BD*( 1) C 5 - O 13 2.85 0.58 0.036 6. BD ( 1)Cr 1 - C 7 /185. BD*( 1) C 6 - O 8 2.85 0.58 0.036 6. BD ( 1)Cr 1 - C 7 /190. BD*( 3) C 7 - O 12 2.41 1.28 0.051 9. BD ( 3) C 2 - O 11 / 50. RY*( 1)Cr 1 4.96 13.12 0.228 9. BD ( 3) C 2 - O 11 / 52. RY*( 3)Cr 1 0.80 2.52 0.040 9. BD ( 3) C 2 - O 11 / 59. RY*( 1) C 2 5.51 2.56 0.106 9. BD ( 3) C 2 - O 11 / 62. RY*( 4) C 2 2.94 5.50 0.114 9. BD ( 3) C 2 - O 11 / 68. RY*( 1) C 3 1.23 2.56 0.050 9. BD ( 3) C 2 - O 11 / 71. RY*( 4) C 3 2.55 5.50 0.106 9. BD ( 3) C 2 - O 11 / 77. RY*( 1) C 4 1.23 2.56 0.050 9. BD ( 3) C 2 - O 11 / 80. RY*( 4) C 4 2.55 5.50 0.106 9. BD ( 3) C 2 - O 11 / 86. RY*( 1) C 5 1.15 2.56 0.049 9. BD ( 3) C 2 - O 11 / 89. RY*( 4) C 5 5.03 5.50 0.149 9. BD ( 3) C 2 - O 11 / 95. RY*( 1) C 6 1.23 2.56 0.050 9. BD ( 3) C 2 - O 11 / 98. RY*( 4) C 6 2.55 5.50 0.106 9. BD ( 3) C 2 - O 11 /104. RY*( 1) C 7 1.23 2.56 0.050 9. BD ( 3) C 2 - O 11 /107. RY*( 4) C 7 2.55 5.50 0.106 9. BD ( 3) C 2 - O 11 /113. RY*( 1) O 8 1.67 4.38 0.076 9. BD ( 3) C 2 - O 11 /116. RY*( 4) O 8 1.04 3.58 0.055 9. BD ( 3) C 2 - O 11 /122. RY*( 1) O 9 1.67 4.38 0.076 9. BD ( 3) C 2 - O 11 /125. RY*( 4) O 9 1.04 3.58 0.055 9. BD ( 3) C 2 - O 11 /131. RY*( 1) O 10 1.67 4.38 0.076 9. BD ( 3) C 2 - O 11 /134. RY*( 4) O 10 1.04 3.58 0.055 9. BD ( 3) C 2 - O 11 /140. RY*( 1) O 11 1.34 4.38 0.069 9. BD ( 3) C 2 - O 11 /143. RY*( 4) O 11 1.34 3.58 0.062 9. BD ( 3) C 2 - O 11 /149. RY*( 1) O 12 1.67 4.38 0.076 9. BD ( 3) C 2 - O 11 /152. RY*( 4) O 12 1.04 3.58 0.055 9. BD ( 3) C 2 - O 11 /158. RY*( 1) O 13 2.00 4.38 0.084 9. BD ( 3) C 2 - O 11 /161. RY*( 4) O 13 1.47 3.58 0.065 9. BD ( 3) C 2 - O 11 /167. BD*( 1)Cr 1 - C 2 2.90 1.65 0.063 9. BD ( 3) C 2 - O 11 /168. BD*( 1)Cr 1 - C 3 0.77 1.65 0.032 9. BD ( 3) C 2 - O 11 /169. BD*( 1)Cr 1 - C 4 0.77 1.65 0.032 9. BD ( 3) C 2 - O 11 /171. BD*( 1)Cr 1 - C 6 0.77 1.65 0.032 9. BD ( 3) C 2 - O 11 /172. BD*( 1)Cr 1 - C 7 0.77 1.65 0.032 12. BD ( 3) C 3 - O 10 / 50. RY*( 1)Cr 1 4.96 13.12 0.228 12. BD ( 3) C 3 - O 10 / 51. RY*( 2)Cr 1 0.60 2.52 0.035 12. BD ( 3) C 3 - O 10 / 59. RY*( 1) C 2 1.23 2.56 0.050 12. BD ( 3) C 3 - O 10 / 62. RY*( 4) C 2 2.55 5.50 0.106 12. BD ( 3) C 3 - O 10 / 68. RY*( 1) C 3 5.51 2.56 0.106 12. BD ( 3) C 3 - O 10 / 71. RY*( 4) C 3 2.94 5.50 0.114 12. BD ( 3) C 3 - O 10 / 77. RY*( 1) C 4 1.23 2.56 0.050 12. BD ( 3) C 3 - O 10 / 80. RY*( 4) C 4 2.55 5.50 0.106 12. BD ( 3) C 3 - O 10 / 86. RY*( 1) C 5 1.23 2.56 0.050 12. BD ( 3) C 3 - O 10 / 89. RY*( 4) C 5 2.55 5.50 0.106 12. BD ( 3) C 3 - O 10 / 95. RY*( 1) C 6 1.15 2.56 0.049 12. BD ( 3) C 3 - O 10 / 98. RY*( 4) C 6 5.03 5.50 0.149 12. BD ( 3) C 3 - O 10 /104. RY*( 1) C 7 1.23 2.56 0.050 12. BD ( 3) C 3 - O 10 /107. RY*( 4) C 7 2.55 5.50 0.106 12. BD ( 3) C 3 - O 10 /113. RY*( 1) O 8 2.00 4.38 0.084 12. BD ( 3) C 3 - O 10 /116. RY*( 4) O 8 1.47 3.58 0.065 12. BD ( 3) C 3 - O 10 /122. RY*( 1) O 9 1.67 4.38 0.076 12. BD ( 3) C 3 - O 10 /125. RY*( 4) O 9 1.04 3.58 0.055 12. BD ( 3) C 3 - O 10 /131. RY*( 1) O 10 1.34 4.38 0.069 12. BD ( 3) C 3 - O 10 /134. RY*( 4) O 10 1.34 3.58 0.062 12. BD ( 3) C 3 - O 10 /140. RY*( 1) O 11 1.67 4.38 0.076 12. BD ( 3) C 3 - O 10 /143. RY*( 4) O 11 1.04 3.58 0.055 12. BD ( 3) C 3 - O 10 /149. RY*( 1) O 12 1.67 4.38 0.076 12. BD ( 3) C 3 - O 10 /152. RY*( 4) O 12 1.04 3.58 0.055 12. BD ( 3) C 3 - O 10 /158. RY*( 1) O 13 1.67 4.38 0.076 12. BD ( 3) C 3 - O 10 /161. RY*( 4) O 13 1.04 3.58 0.055 12. BD ( 3) C 3 - O 10 /167. BD*( 1)Cr 1 - C 2 0.77 1.65 0.032 12. BD ( 3) C 3 - O 10 /168. BD*( 1)Cr 1 - C 3 2.90 1.65 0.063 12. BD ( 3) C 3 - O 10 /169. BD*( 1)Cr 1 - C 4 0.77 1.65 0.032 12. BD ( 3) C 3 - O 10 /170. BD*( 1)Cr 1 - C 5 0.77 1.65 0.032 12. BD ( 3) C 3 - O 10 /172. BD*( 1)Cr 1 - C 7 0.77 1.65 0.032 15. BD ( 3) C 4 - O 9 / 50. RY*( 1)Cr 1 4.96 13.12 0.228 15. BD ( 3) C 4 - O 9 / 51. RY*( 2)Cr 1 0.60 2.52 0.035 15. BD ( 3) C 4 - O 9 / 59. RY*( 1) C 2 1.23 2.56 0.050 15. BD ( 3) C 4 - O 9 / 62. RY*( 4) C 2 2.55 5.50 0.106 15. BD ( 3) C 4 - O 9 / 68. RY*( 1) C 3 1.23 2.56 0.050 15. BD ( 3) C 4 - O 9 / 71. RY*( 4) C 3 2.55 5.50 0.106 15. BD ( 3) C 4 - O 9 / 77. RY*( 1) C 4 5.51 2.56 0.106 15. BD ( 3) C 4 - O 9 / 80. RY*( 4) C 4 2.94 5.50 0.114 15. BD ( 3) C 4 - O 9 / 86. RY*( 1) C 5 1.23 2.56 0.050 15. BD ( 3) C 4 - O 9 / 89. RY*( 4) C 5 2.55 5.50 0.106 15. BD ( 3) C 4 - O 9 / 95. RY*( 1) C 6 1.23 2.56 0.050 15. BD ( 3) C 4 - O 9 / 98. RY*( 4) C 6 2.55 5.50 0.106 15. BD ( 3) C 4 - O 9 /104. RY*( 1) C 7 1.15 2.56 0.049 15. BD ( 3) C 4 - O 9 /107. RY*( 4) C 7 5.03 5.50 0.149 15. BD ( 3) C 4 - O 9 /113. RY*( 1) O 8 1.67 4.38 0.076 15. BD ( 3) C 4 - O 9 /116. RY*( 4) O 8 1.04 3.58 0.055 15. BD ( 3) C 4 - O 9 /122. RY*( 1) O 9 1.34 4.38 0.069 15. BD ( 3) C 4 - O 9 /125. RY*( 4) O 9 1.34 3.58 0.062 15. BD ( 3) C 4 - O 9 /131. RY*( 1) O 10 1.67 4.38 0.076 15. BD ( 3) C 4 - O 9 /134. RY*( 4) O 10 1.04 3.58 0.055 15. BD ( 3) C 4 - O 9 /140. RY*( 1) O 11 1.67 4.38 0.076 15. BD ( 3) C 4 - O 9 /143. RY*( 4) O 11 1.04 3.58 0.055 15. BD ( 3) C 4 - O 9 /149. RY*( 1) O 12 2.00 4.38 0.084 15. BD ( 3) C 4 - O 9 /152. RY*( 4) O 12 1.47 3.58 0.065 15. BD ( 3) C 4 - O 9 /158. RY*( 1) O 13 1.67 4.38 0.076 15. BD ( 3) C 4 - O 9 /161. RY*( 4) O 13 1.04 3.58 0.055 15. BD ( 3) C 4 - O 9 /167. BD*( 1)Cr 1 - C 2 0.77 1.65 0.032 15. BD ( 3) C 4 - O 9 /168. BD*( 1)Cr 1 - C 3 0.77 1.65 0.032 15. BD ( 3) C 4 - O 9 /169. BD*( 1)Cr 1 - C 4 2.90 1.65 0.063 15. BD ( 3) C 4 - O 9 /170. BD*( 1)Cr 1 - C 5 0.77 1.65 0.032 15. BD ( 3) C 4 - O 9 /171. BD*( 1)Cr 1 - C 6 0.77 1.65 0.032 18. BD ( 3) C 5 - O 13 / 50. RY*( 1)Cr 1 4.96 13.12 0.228 18. BD ( 3) C 5 - O 13 / 52. RY*( 3)Cr 1 0.80 2.52 0.040 18. BD ( 3) C 5 - O 13 / 59. RY*( 1) C 2 1.15 2.56 0.049 18. BD ( 3) C 5 - O 13 / 62. RY*( 4) C 2 5.03 5.50 0.149 18. BD ( 3) C 5 - O 13 / 68. RY*( 1) C 3 1.23 2.56 0.050 18. BD ( 3) C 5 - O 13 / 71. RY*( 4) C 3 2.55 5.50 0.106 18. BD ( 3) C 5 - O 13 / 77. RY*( 1) C 4 1.23 2.56 0.050 18. BD ( 3) C 5 - O 13 / 80. RY*( 4) C 4 2.55 5.50 0.106 18. BD ( 3) C 5 - O 13 / 86. RY*( 1) C 5 5.51 2.56 0.106 18. BD ( 3) C 5 - O 13 / 89. RY*( 4) C 5 2.94 5.50 0.114 18. BD ( 3) C 5 - O 13 / 95. RY*( 1) C 6 1.23 2.56 0.050 18. BD ( 3) C 5 - O 13 / 98. RY*( 4) C 6 2.55 5.50 0.106 18. BD ( 3) C 5 - O 13 /104. RY*( 1) C 7 1.23 2.56 0.050 18. BD ( 3) C 5 - O 13 /107. RY*( 4) C 7 2.55 5.50 0.106 18. BD ( 3) C 5 - O 13 /113. RY*( 1) O 8 1.67 4.38 0.076 18. BD ( 3) C 5 - O 13 /116. RY*( 4) O 8 1.04 3.58 0.055 18. BD ( 3) C 5 - O 13 /122. RY*( 1) O 9 1.67 4.38 0.076 18. BD ( 3) C 5 - O 13 /125. RY*( 4) O 9 1.04 3.58 0.055 18. BD ( 3) C 5 - O 13 /131. RY*( 1) O 10 1.67 4.38 0.076 18. BD ( 3) C 5 - O 13 /134. RY*( 4) O 10 1.04 3.58 0.055 18. BD ( 3) C 5 - O 13 /140. RY*( 1) O 11 2.00 4.38 0.084 18. BD ( 3) C 5 - O 13 /143. RY*( 4) O 11 1.47 3.58 0.065 18. BD ( 3) C 5 - O 13 /149. RY*( 1) O 12 1.67 4.38 0.076 18. BD ( 3) C 5 - O 13 /152. RY*( 4) O 12 1.04 3.58 0.055 18. BD ( 3) C 5 - O 13 /158. RY*( 1) O 13 1.34 4.38 0.069 18. BD ( 3) C 5 - O 13 /161. RY*( 4) O 13 1.34 3.58 0.062 18. BD ( 3) C 5 - O 13 /168. BD*( 1)Cr 1 - C 3 0.77 1.65 0.032 18. BD ( 3) C 5 - O 13 /169. BD*( 1)Cr 1 - C 4 0.77 1.65 0.032 18. BD ( 3) C 5 - O 13 /170. BD*( 1)Cr 1 - C 5 2.90 1.65 0.063 18. BD ( 3) C 5 - O 13 /171. BD*( 1)Cr 1 - C 6 0.77 1.65 0.032 18. BD ( 3) C 5 - O 13 /172. BD*( 1)Cr 1 - C 7 0.77 1.65 0.032 21. BD ( 3) C 6 - O 8 / 50. RY*( 1)Cr 1 4.96 13.12 0.228 21. BD ( 3) C 6 - O 8 / 51. RY*( 2)Cr 1 0.60 2.52 0.035 21. BD ( 3) C 6 - O 8 / 59. RY*( 1) C 2 1.23 2.56 0.050 21. BD ( 3) C 6 - O 8 / 62. RY*( 4) C 2 2.55 5.50 0.106 21. BD ( 3) C 6 - O 8 / 68. RY*( 1) C 3 1.15 2.56 0.049 21. BD ( 3) C 6 - O 8 / 71. RY*( 4) C 3 5.03 5.50 0.149 21. BD ( 3) C 6 - O 8 / 77. RY*( 1) C 4 1.23 2.56 0.050 21. BD ( 3) C 6 - O 8 / 80. RY*( 4) C 4 2.55 5.50 0.106 21. BD ( 3) C 6 - O 8 / 86. RY*( 1) C 5 1.23 2.56 0.050 21. BD ( 3) C 6 - O 8 / 89. RY*( 4) C 5 2.55 5.50 0.106 21. BD ( 3) C 6 - O 8 / 95. RY*( 1) C 6 5.51 2.56 0.106 21. BD ( 3) C 6 - O 8 / 98. RY*( 4) C 6 2.94 5.50 0.114 21. BD ( 3) C 6 - O 8 /104. RY*( 1) C 7 1.23 2.56 0.050 21. BD ( 3) C 6 - O 8 /107. RY*( 4) C 7 2.55 5.50 0.106 21. BD ( 3) C 6 - O 8 /113. RY*( 1) O 8 1.34 4.38 0.069 21. BD ( 3) C 6 - O 8 /116. RY*( 4) O 8 1.34 3.58 0.062 21. BD ( 3) C 6 - O 8 /122. RY*( 1) O 9 1.67 4.38 0.076 21. BD ( 3) C 6 - O 8 /125. RY*( 4) O 9 1.04 3.58 0.055 21. BD ( 3) C 6 - O 8 /131. RY*( 1) O 10 2.00 4.38 0.084 21. BD ( 3) C 6 - O 8 /134. RY*( 4) O 10 1.47 3.58 0.065 21. BD ( 3) C 6 - O 8 /140. RY*( 1) O 11 1.67 4.38 0.076 21. BD ( 3) C 6 - O 8 /143. RY*( 4) O 11 1.04 3.58 0.055 21. BD ( 3) C 6 - O 8 /149. RY*( 1) O 12 1.67 4.38 0.076 21. BD ( 3) C 6 - O 8 /152. RY*( 4) O 12 1.04 3.58 0.055 21. BD ( 3) C 6 - O 8 /158. RY*( 1) O 13 1.67 4.38 0.076 21. BD ( 3) C 6 - O 8 /161. RY*( 4) O 13 1.04 3.58 0.055 21. BD ( 3) C 6 - O 8 /167. BD*( 1)Cr 1 - C 2 0.77 1.65 0.032 21. BD ( 3) C 6 - O 8 /169. BD*( 1)Cr 1 - C 4 0.77 1.65 0.032 21. BD ( 3) C 6 - O 8 /170. BD*( 1)Cr 1 - C 5 0.77 1.65 0.032 21. BD ( 3) C 6 - O 8 /171. BD*( 1)Cr 1 - C 6 2.90 1.65 0.063 21. BD ( 3) C 6 - O 8 /172. BD*( 1)Cr 1 - C 7 0.77 1.65 0.032 24. BD ( 3) C 7 - O 12 / 50. RY*( 1)Cr 1 4.96 13.12 0.228 24. BD ( 3) C 7 - O 12 / 51. RY*( 2)Cr 1 0.60 2.52 0.035 24. BD ( 3) C 7 - O 12 / 59. RY*( 1) C 2 1.23 2.56 0.050 24. BD ( 3) C 7 - O 12 / 62. RY*( 4) C 2 2.55 5.50 0.106 24. BD ( 3) C 7 - O 12 / 68. RY*( 1) C 3 1.23 2.56 0.050 24. BD ( 3) C 7 - O 12 / 71. RY*( 4) C 3 2.55 5.50 0.106 24. BD ( 3) C 7 - O 12 / 77. RY*( 1) C 4 1.15 2.56 0.049 24. BD ( 3) C 7 - O 12 / 80. RY*( 4) C 4 5.03 5.50 0.149 24. BD ( 3) C 7 - O 12 / 86. RY*( 1) C 5 1.23 2.56 0.050 24. BD ( 3) C 7 - O 12 / 89. RY*( 4) C 5 2.55 5.50 0.106 24. BD ( 3) C 7 - O 12 / 95. RY*( 1) C 6 1.23 2.56 0.050 24. BD ( 3) C 7 - O 12 / 98. RY*( 4) C 6 2.55 5.50 0.106 24. BD ( 3) C 7 - O 12 /104. RY*( 1) C 7 5.51 2.56 0.106 24. BD ( 3) C 7 - O 12 /107. RY*( 4) C 7 2.94 5.50 0.114 24. BD ( 3) C 7 - O 12 /113. RY*( 1) O 8 1.67 4.38 0.076 24. BD ( 3) C 7 - O 12 /116. RY*( 4) O 8 1.04 3.58 0.055 24. BD ( 3) C 7 - O 12 /122. RY*( 1) O 9 2.00 4.38 0.084 24. BD ( 3) C 7 - O 12 /125. RY*( 4) O 9 1.47 3.58 0.065 24. BD ( 3) C 7 - O 12 /131. RY*( 1) O 10 1.67 4.38 0.076 24. BD ( 3) C 7 - O 12 /134. RY*( 4) O 10 1.04 3.58 0.055 24. BD ( 3) C 7 - O 12 /140. RY*( 1) O 11 1.67 4.38 0.076 24. BD ( 3) C 7 - O 12 /143. RY*( 4) O 11 1.04 3.58 0.055 24. BD ( 3) C 7 - O 12 /149. RY*( 1) O 12 1.34 4.38 0.069 24. BD ( 3) C 7 - O 12 /152. RY*( 4) O 12 1.34 3.58 0.062 24. BD ( 3) C 7 - O 12 /158. RY*( 1) O 13 1.67 4.38 0.076 24. BD ( 3) C 7 - O 12 /161. RY*( 4) O 13 1.04 3.58 0.055 24. BD ( 3) C 7 - O 12 /167. BD*( 1)Cr 1 - C 2 0.77 1.65 0.032 24. BD ( 3) C 7 - O 12 /168. BD*( 1)Cr 1 - C 3 0.77 1.65 0.032 24. BD ( 3) C 7 - O 12 /170. BD*( 1)Cr 1 - C 5 0.77 1.65 0.032 24. BD ( 3) C 7 - O 12 /171. BD*( 1)Cr 1 - C 6 0.77 1.65 0.032 24. BD ( 3) C 7 - O 12 /172. BD*( 1)Cr 1 - C 7 2.90 1.65 0.063 25. CR ( 1)Cr 1 / 50. RY*( 1)Cr 1 15.08 14.59 0.420 25. CR ( 1)Cr 1 / 59. RY*( 1) C 2 8.65 4.03 0.167 25. CR ( 1)Cr 1 / 62. RY*( 4) C 2 9.28 6.97 0.228 25. CR ( 1)Cr 1 / 68. RY*( 1) C 3 8.65 4.03 0.167 25. CR ( 1)Cr 1 / 71. RY*( 4) C 3 9.28 6.97 0.228 25. CR ( 1)Cr 1 / 77. RY*( 1) C 4 8.65 4.03 0.167 25. CR ( 1)Cr 1 / 80. RY*( 4) C 4 9.28 6.97 0.228 25. CR ( 1)Cr 1 / 86. RY*( 1) C 5 8.65 4.03 0.167 25. CR ( 1)Cr 1 / 89. RY*( 4) C 5 9.28 6.97 0.228 25. CR ( 1)Cr 1 / 95. RY*( 1) C 6 8.65 4.03 0.167 25. CR ( 1)Cr 1 / 98. RY*( 4) C 6 9.28 6.97 0.228 25. CR ( 1)Cr 1 /104. RY*( 1) C 7 8.65 4.03 0.167 25. CR ( 1)Cr 1 /107. RY*( 4) C 7 9.28 6.97 0.228 25. CR ( 1)Cr 1 /113. RY*( 1) O 8 3.59 5.86 0.130 25. CR ( 1)Cr 1 /116. RY*( 4) O 8 2.51 5.06 0.101 25. CR ( 1)Cr 1 /122. RY*( 1) O 9 3.59 5.86 0.130 25. CR ( 1)Cr 1 /125. RY*( 4) O 9 2.51 5.06 0.101 25. CR ( 1)Cr 1 /131. RY*( 1) O 10 3.59 5.86 0.130 25. CR ( 1)Cr 1 /134. RY*( 4) O 10 2.51 5.06 0.101 25. CR ( 1)Cr 1 /140. RY*( 1) O 11 3.59 5.86 0.130 25. CR ( 1)Cr 1 /143. RY*( 4) O 11 2.51 5.06 0.101 25. CR ( 1)Cr 1 /149. RY*( 1) O 12 3.59 5.86 0.130 25. CR ( 1)Cr 1 /152. RY*( 4) O 12 2.51 5.06 0.101 25. CR ( 1)Cr 1 /158. RY*( 1) O 13 3.59 5.86 0.130 25. CR ( 1)Cr 1 /161. RY*( 4) O 13 2.51 5.06 0.101 25. CR ( 1)Cr 1 /167. BD*( 1)Cr 1 - C 2 1.57 3.13 0.064 25. CR ( 1)Cr 1 /168. BD*( 1)Cr 1 - C 3 1.57 3.13 0.064 25. CR ( 1)Cr 1 /169. BD*( 1)Cr 1 - C 4 1.57 3.13 0.064 25. CR ( 1)Cr 1 /170. BD*( 1)Cr 1 - C 5 1.57 3.13 0.064 25. CR ( 1)Cr 1 /171. BD*( 1)Cr 1 - C 6 1.57 3.13 0.064 25. CR ( 1)Cr 1 /172. BD*( 1)Cr 1 - C 7 1.57 3.13 0.064 25. CR ( 1)Cr 1 /175. BD*( 3) C 2 - O 11 3.95 3.43 0.104 25. CR ( 1)Cr 1 /178. BD*( 3) C 3 - O 10 3.95 3.43 0.104 25. CR ( 1)Cr 1 /181. BD*( 3) C 4 - O 9 3.95 3.43 0.104 25. CR ( 1)Cr 1 /184. BD*( 3) C 5 - O 13 3.95 3.43 0.104 25. CR ( 1)Cr 1 /187. BD*( 3) C 6 - O 8 3.95 3.43 0.104 25. CR ( 1)Cr 1 /190. BD*( 3) C 7 - O 12 3.95 3.43 0.104 26. CR ( 2)Cr 1 /173. BD*( 1) C 2 - O 11 0.58 1.82 0.030 26. CR ( 2)Cr 1 /176. BD*( 1) C 3 - O 10 0.58 1.82 0.030 26. CR ( 2)Cr 1 /181. BD*( 3) C 4 - O 9 2.06 2.51 0.064 26. CR ( 2)Cr 1 /182. BD*( 1) C 5 - O 13 0.58 1.82 0.030 26. CR ( 2)Cr 1 /185. BD*( 1) C 6 - O 8 0.58 1.82 0.030 26. CR ( 2)Cr 1 /190. BD*( 3) C 7 - O 12 2.06 2.51 0.064 27. CR ( 3)Cr 1 /174. BD*( 2) C 2 - O 11 0.58 1.82 0.030 27. CR ( 3)Cr 1 /178. BD*( 3) C 3 - O 10 2.06 2.51 0.064 27. CR ( 3)Cr 1 /179. BD*( 1) C 4 - O 9 0.58 1.82 0.030 27. CR ( 3)Cr 1 /183. BD*( 2) C 5 - O 13 0.58 1.82 0.030 27. CR ( 3)Cr 1 /187. BD*( 3) C 6 - O 8 2.06 2.51 0.064 27. CR ( 3)Cr 1 /188. BD*( 1) C 7 - O 12 0.58 1.82 0.030 28. CR ( 4)Cr 1 /175. BD*( 3) C 2 - O 11 2.06 2.51 0.064 28. CR ( 4)Cr 1 /177. BD*( 2) C 3 - O 10 0.58 1.82 0.030 28. CR ( 4)Cr 1 /180. BD*( 2) C 4 - O 9 0.58 1.82 0.030 28. CR ( 4)Cr 1 /184. BD*( 3) C 5 - O 13 2.06 2.51 0.064 28. CR ( 4)Cr 1 /186. BD*( 2) C 6 - O 8 0.58 1.82 0.030 28. CR ( 4)Cr 1 /189. BD*( 2) C 7 - O 12 0.58 1.82 0.030 29. CR ( 1) C 2 / 52. RY*( 3)Cr 1 0.56 11.44 0.071 29. CR ( 1) C 2 /167. BD*( 1)Cr 1 - C 2 1.43 10.58 0.112 29. CR ( 1) C 2 /175. BD*( 3) C 2 - O 11 0.56 10.88 0.070 30. CR ( 1) C 3 /168. BD*( 1)Cr 1 - C 3 1.43 10.58 0.112 30. CR ( 1) C 3 /178. BD*( 3) C 3 - O 10 0.56 10.88 0.070 31. CR ( 1) C 4 /169. BD*( 1)Cr 1 - C 4 1.43 10.58 0.112 31. CR ( 1) C 4 /181. BD*( 3) C 4 - O 9 0.56 10.88 0.070 32. CR ( 1) C 5 / 52. RY*( 3)Cr 1 0.56 11.44 0.071 32. CR ( 1) C 5 /170. BD*( 1)Cr 1 - C 5 1.43 10.58 0.112 32. CR ( 1) C 5 /184. BD*( 3) C 5 - O 13 0.56 10.88 0.070 33. CR ( 1) C 6 /171. BD*( 1)Cr 1 - C 6 1.43 10.58 0.112 33. CR ( 1) C 6 /187. BD*( 3) C 6 - O 8 0.56 10.88 0.070 34. CR ( 1) C 7 /172. BD*( 1)Cr 1 - C 7 1.43 10.58 0.112 34. CR ( 1) C 7 /190. BD*( 3) C 7 - O 12 0.56 10.88 0.070 35. CR ( 1) O 8 / 95. RY*( 1) C 6 8.41 20.27 0.370 35. CR ( 1) O 8 /171. BD*( 1)Cr 1 - C 6 0.99 19.37 0.126 36. CR ( 1) O 9 / 77. RY*( 1) C 4 8.41 20.27 0.370 36. CR ( 1) O 9 /169. BD*( 1)Cr 1 - C 4 0.99 19.37 0.126 37. CR ( 1) O 10 / 68. RY*( 1) C 3 8.41 20.27 0.370 37. CR ( 1) O 10 /168. BD*( 1)Cr 1 - C 3 0.99 19.37 0.126 38. CR ( 1) O 11 / 59. RY*( 1) C 2 8.41 20.27 0.370 38. CR ( 1) O 11 /167. BD*( 1)Cr 1 - C 2 0.99 19.37 0.126 39. CR ( 1) O 12 /104. RY*( 1) C 7 8.41 20.27 0.370 39. CR ( 1) O 12 /172. BD*( 1)Cr 1 - C 7 0.99 19.37 0.126 40. CR ( 1) O 13 / 86. RY*( 1) C 5 8.41 20.27 0.370 40. CR ( 1) O 13 /170. BD*( 1)Cr 1 - C 5 0.99 19.37 0.126 41. LP ( 1)Cr 1 / 58. RY*( 9)Cr 1 3.32 0.89 0.055 41. LP ( 1)Cr 1 / 69. RY*( 2) C 3 1.48 1.68 0.050 41. LP ( 1)Cr 1 / 78. RY*( 2) C 4 1.48 1.68 0.050 41. LP ( 1)Cr 1 / 96. RY*( 2) C 6 1.48 1.68 0.050 41. LP ( 1)Cr 1 /105. RY*( 2) C 7 1.48 1.68 0.050 41. LP ( 1)Cr 1 /176. BD*( 1) C 3 - O 10 17.22 0.22 0.059 41. LP ( 1)Cr 1 /179. BD*( 1) C 4 - O 9 17.22 0.22 0.059 41. LP ( 1)Cr 1 /185. BD*( 1) C 6 - O 8 17.22 0.22 0.059 41. LP ( 1)Cr 1 /188. BD*( 1) C 7 - O 12 17.22 0.22 0.059 42. LP ( 2)Cr 1 / 57. RY*( 8)Cr 1 3.32 0.89 0.055 42. LP ( 2)Cr 1 / 61. RY*( 3) C 2 1.48 1.68 0.050 42. LP ( 2)Cr 1 / 79. RY*( 3) C 4 1.48 1.68 0.050 42. LP ( 2)Cr 1 / 88. RY*( 3) C 5 1.48 1.68 0.050 42. LP ( 2)Cr 1 /106. RY*( 3) C 7 1.48 1.68 0.050 42. LP ( 2)Cr 1 /173. BD*( 1) C 2 - O 11 17.22 0.22 0.059 42. LP ( 2)Cr 1 /180. BD*( 2) C 4 - O 9 17.22 0.22 0.059 42. LP ( 2)Cr 1 /182. BD*( 1) C 5 - O 13 17.22 0.22 0.059 42. LP ( 2)Cr 1 /189. BD*( 2) C 7 - O 12 17.22 0.22 0.059 43. LP ( 3)Cr 1 / 56. RY*( 7)Cr 1 3.32 0.89 0.055 43. LP ( 3)Cr 1 / 60. RY*( 2) C 2 1.48 1.68 0.050 43. LP ( 3)Cr 1 / 70. RY*( 3) C 3 1.48 1.68 0.050 43. LP ( 3)Cr 1 / 87. RY*( 2) C 5 1.48 1.68 0.050 43. LP ( 3)Cr 1 / 97. RY*( 3) C 6 1.48 1.68 0.050 43. LP ( 3)Cr 1 /174. BD*( 2) C 2 - O 11 17.22 0.22 0.059 43. LP ( 3)Cr 1 /177. BD*( 2) C 3 - O 10 17.22 0.22 0.059 43. LP ( 3)Cr 1 /183. BD*( 2) C 5 - O 13 17.22 0.22 0.059 43. LP ( 3)Cr 1 /186. BD*( 2) C 6 - O 8 17.22 0.22 0.059 44. LP ( 1) O 8 / 50. RY*( 1)Cr 1 3.24 12.62 0.181 44. LP ( 1) O 8 / 59. RY*( 1) C 2 1.17 2.05 0.044 44. LP ( 1) O 8 / 62. RY*( 4) C 2 2.38 4.99 0.098 44. LP ( 1) O 8 / 68. RY*( 1) C 3 1.20 2.05 0.044 44. LP ( 1) O 8 / 71. RY*( 4) C 3 2.28 4.99 0.096 44. LP ( 1) O 8 / 77. RY*( 1) C 4 1.17 2.05 0.044 44. LP ( 1) O 8 / 80. RY*( 4) C 4 2.38 4.99 0.098 44. LP ( 1) O 8 / 86. RY*( 1) C 5 1.17 2.05 0.044 44. LP ( 1) O 8 / 89. RY*( 4) C 5 2.38 4.99 0.098 44. LP ( 1) O 8 / 95. RY*( 1) C 6 18.54 2.05 0.174 44. LP ( 1) O 8 / 98. RY*( 4) C 6 1.48 4.99 0.077 44. LP ( 1) O 8 /104. RY*( 1) C 7 1.17 2.05 0.044 44. LP ( 1) O 8 /107. RY*( 4) C 7 2.38 4.99 0.098 44. LP ( 1) O 8 /113. RY*( 1) O 8 1.00 3.88 0.056 44. LP ( 1) O 8 /122. RY*( 1) O 9 1.39 3.88 0.066 44. LP ( 1) O 8 /125. RY*( 4) O 9 0.92 3.08 0.048 44. LP ( 1) O 8 /131. RY*( 1) O 10 1.26 3.88 0.063 44. LP ( 1) O 8 /134. RY*( 4) O 10 0.89 3.08 0.047 44. LP ( 1) O 8 /140. RY*( 1) O 11 1.39 3.88 0.066 44. LP ( 1) O 8 /143. RY*( 4) O 11 0.92 3.08 0.048 44. LP ( 1) O 8 /149. RY*( 1) O 12 1.39 3.88 0.066 44. LP ( 1) O 8 /152. RY*( 4) O 12 0.92 3.08 0.048 44. LP ( 1) O 8 /158. RY*( 1) O 13 1.39 3.88 0.066 44. LP ( 1) O 8 /161. RY*( 4) O 13 0.92 3.08 0.048 44. LP ( 1) O 8 /167. BD*( 1)Cr 1 - C 2 0.66 1.15 0.025 44. LP ( 1) O 8 /169. BD*( 1)Cr 1 - C 4 0.66 1.15 0.025 44. LP ( 1) O 8 /170. BD*( 1)Cr 1 - C 5 0.66 1.15 0.025 44. LP ( 1) O 8 /171. BD*( 1)Cr 1 - C 6 5.77 1.15 0.074 44. LP ( 1) O 8 /172. BD*( 1)Cr 1 - C 7 0.66 1.15 0.025 44. LP ( 1) O 8 /187. BD*( 3) C 6 - O 8 0.56 1.45 0.026 45. LP ( 1) O 9 / 50. RY*( 1)Cr 1 3.24 12.62 0.181 45. LP ( 1) O 9 / 59. RY*( 1) C 2 1.17 2.05 0.044 45. LP ( 1) O 9 / 62. RY*( 4) C 2 2.38 4.99 0.098 45. LP ( 1) O 9 / 68. RY*( 1) C 3 1.17 2.05 0.044 45. LP ( 1) O 9 / 71. RY*( 4) C 3 2.38 4.99 0.098 45. LP ( 1) O 9 / 77. RY*( 1) C 4 18.54 2.05 0.174 45. LP ( 1) O 9 / 80. RY*( 4) C 4 1.48 4.99 0.077 45. LP ( 1) O 9 / 86. RY*( 1) C 5 1.17 2.05 0.044 45. LP ( 1) O 9 / 89. RY*( 4) C 5 2.38 4.99 0.098 45. LP ( 1) O 9 / 95. RY*( 1) C 6 1.17 2.05 0.044 45. LP ( 1) O 9 / 98. RY*( 4) C 6 2.38 4.99 0.098 45. LP ( 1) O 9 /104. RY*( 1) C 7 1.20 2.05 0.044 45. LP ( 1) O 9 /107. RY*( 4) C 7 2.28 4.99 0.096 45. LP ( 1) O 9 /113. RY*( 1) O 8 1.39 3.88 0.066 45. LP ( 1) O 9 /116. RY*( 4) O 8 0.92 3.08 0.048 45. LP ( 1) O 9 /122. RY*( 1) O 9 1.00 3.88 0.056 45. LP ( 1) O 9 /131. RY*( 1) O 10 1.39 3.88 0.066 45. LP ( 1) O 9 /134. RY*( 4) O 10 0.92 3.08 0.048 45. LP ( 1) O 9 /140. RY*( 1) O 11 1.39 3.88 0.066 45. LP ( 1) O 9 /143. RY*( 4) O 11 0.92 3.08 0.048 45. LP ( 1) O 9 /149. RY*( 1) O 12 1.26 3.88 0.063 45. LP ( 1) O 9 /152. RY*( 4) O 12 0.89 3.08 0.047 45. LP ( 1) O 9 /158. RY*( 1) O 13 1.39 3.88 0.066 45. LP ( 1) O 9 /161. RY*( 4) O 13 0.92 3.08 0.048 45. LP ( 1) O 9 /167. BD*( 1)Cr 1 - C 2 0.66 1.15 0.025 45. LP ( 1) O 9 /168. BD*( 1)Cr 1 - C 3 0.66 1.15 0.025 45. LP ( 1) O 9 /169. BD*( 1)Cr 1 - C 4 5.77 1.15 0.074 45. LP ( 1) O 9 /170. BD*( 1)Cr 1 - C 5 0.66 1.15 0.025 45. LP ( 1) O 9 /171. BD*( 1)Cr 1 - C 6 0.66 1.15 0.025 45. LP ( 1) O 9 /181. BD*( 3) C 4 - O 9 0.56 1.45 0.026 46. LP ( 1) O 10 / 50. RY*( 1)Cr 1 3.24 12.62 0.181 46. LP ( 1) O 10 / 59. RY*( 1) C 2 1.17 2.05 0.044 46. LP ( 1) O 10 / 62. RY*( 4) C 2 2.38 4.99 0.098 46. LP ( 1) O 10 / 68. RY*( 1) C 3 18.54 2.05 0.174 46. LP ( 1) O 10 / 71. RY*( 4) C 3 1.48 4.99 0.077 46. LP ( 1) O 10 / 77. RY*( 1) C 4 1.17 2.05 0.044 46. LP ( 1) O 10 / 80. RY*( 4) C 4 2.38 4.99 0.098 46. LP ( 1) O 10 / 86. RY*( 1) C 5 1.17 2.05 0.044 46. LP ( 1) O 10 / 89. RY*( 4) C 5 2.38 4.99 0.098 46. LP ( 1) O 10 / 95. RY*( 1) C 6 1.20 2.05 0.044 46. LP ( 1) O 10 / 98. RY*( 4) C 6 2.28 4.99 0.096 46. LP ( 1) O 10 /104. RY*( 1) C 7 1.17 2.05 0.044 46. LP ( 1) O 10 /107. RY*( 4) C 7 2.38 4.99 0.098 46. LP ( 1) O 10 /113. RY*( 1) O 8 1.26 3.88 0.063 46. LP ( 1) O 10 /116. RY*( 4) O 8 0.89 3.08 0.047 46. LP ( 1) O 10 /122. RY*( 1) O 9 1.39 3.88 0.066 46. LP ( 1) O 10 /125. RY*( 4) O 9 0.92 3.08 0.048 46. LP ( 1) O 10 /131. RY*( 1) O 10 1.00 3.88 0.056 46. LP ( 1) O 10 /140. RY*( 1) O 11 1.39 3.88 0.066 46. LP ( 1) O 10 /143. RY*( 4) O 11 0.92 3.08 0.048 46. LP ( 1) O 10 /149. RY*( 1) O 12 1.39 3.88 0.066 46. LP ( 1) O 10 /152. RY*( 4) O 12 0.92 3.08 0.048 46. LP ( 1) O 10 /158. RY*( 1) O 13 1.39 3.88 0.066 46. LP ( 1) O 10 /161. RY*( 4) O 13 0.92 3.08 0.048 46. LP ( 1) O 10 /167. BD*( 1)Cr 1 - C 2 0.66 1.15 0.025 46. LP ( 1) O 10 /168. BD*( 1)Cr 1 - C 3 5.77 1.15 0.074 46. LP ( 1) O 10 /169. BD*( 1)Cr 1 - C 4 0.66 1.15 0.025 46. LP ( 1) O 10 /170. BD*( 1)Cr 1 - C 5 0.66 1.15 0.025 46. LP ( 1) O 10 /172. BD*( 1)Cr 1 - C 7 0.66 1.15 0.025 46. LP ( 1) O 10 /178. BD*( 3) C 3 - O 10 0.56 1.45 0.026 47. LP ( 1) O 11 / 50. RY*( 1)Cr 1 3.24 12.62 0.181 47. LP ( 1) O 11 / 59. RY*( 1) C 2 18.54 2.05 0.174 47. LP ( 1) O 11 / 62. RY*( 4) C 2 1.48 4.99 0.077 47. LP ( 1) O 11 / 68. RY*( 1) C 3 1.17 2.05 0.044 47. LP ( 1) O 11 / 71. RY*( 4) C 3 2.38 4.99 0.098 47. LP ( 1) O 11 / 77. RY*( 1) C 4 1.17 2.05 0.044 47. LP ( 1) O 11 / 80. RY*( 4) C 4 2.38 4.99 0.098 47. LP ( 1) O 11 / 86. RY*( 1) C 5 1.20 2.05 0.044 47. LP ( 1) O 11 / 89. RY*( 4) C 5 2.28 4.99 0.096 47. LP ( 1) O 11 / 95. RY*( 1) C 6 1.17 2.05 0.044 47. LP ( 1) O 11 / 98. RY*( 4) C 6 2.38 4.99 0.098 47. LP ( 1) O 11 /104. RY*( 1) C 7 1.17 2.05 0.044 47. LP ( 1) O 11 /107. RY*( 4) C 7 2.38 4.99 0.098 47. LP ( 1) O 11 /113. RY*( 1) O 8 1.39 3.88 0.066 47. LP ( 1) O 11 /116. RY*( 4) O 8 0.92 3.08 0.048 47. LP ( 1) O 11 /122. RY*( 1) O 9 1.39 3.88 0.066 47. LP ( 1) O 11 /125. RY*( 4) O 9 0.92 3.08 0.048 47. LP ( 1) O 11 /131. RY*( 1) O 10 1.39 3.88 0.066 47. LP ( 1) O 11 /134. RY*( 4) O 10 0.92 3.08 0.048 47. LP ( 1) O 11 /140. RY*( 1) O 11 1.00 3.88 0.056 47. LP ( 1) O 11 /149. RY*( 1) O 12 1.39 3.88 0.066 47. LP ( 1) O 11 /152. RY*( 4) O 12 0.92 3.08 0.048 47. LP ( 1) O 11 /158. RY*( 1) O 13 1.26 3.88 0.063 47. LP ( 1) O 11 /161. RY*( 4) O 13 0.89 3.08 0.047 47. LP ( 1) O 11 /167. BD*( 1)Cr 1 - C 2 5.77 1.15 0.074 47. LP ( 1) O 11 /168. BD*( 1)Cr 1 - C 3 0.66 1.15 0.025 47. LP ( 1) O 11 /169. BD*( 1)Cr 1 - C 4 0.66 1.15 0.025 47. LP ( 1) O 11 /171. BD*( 1)Cr 1 - C 6 0.66 1.15 0.025 47. LP ( 1) O 11 /172. BD*( 1)Cr 1 - C 7 0.66 1.15 0.025 47. LP ( 1) O 11 /175. BD*( 3) C 2 - O 11 0.56 1.45 0.026 48. LP ( 1) O 12 / 50. RY*( 1)Cr 1 3.24 12.62 0.181 48. LP ( 1) O 12 / 59. RY*( 1) C 2 1.17 2.05 0.044 48. LP ( 1) O 12 / 62. RY*( 4) C 2 2.38 4.99 0.098 48. LP ( 1) O 12 / 68. RY*( 1) C 3 1.17 2.05 0.044 48. LP ( 1) O 12 / 71. RY*( 4) C 3 2.38 4.99 0.098 48. LP ( 1) O 12 / 77. RY*( 1) C 4 1.20 2.05 0.044 48. LP ( 1) O 12 / 80. RY*( 4) C 4 2.28 4.99 0.096 48. LP ( 1) O 12 / 86. RY*( 1) C 5 1.17 2.05 0.044 48. LP ( 1) O 12 / 89. RY*( 4) C 5 2.38 4.99 0.098 48. LP ( 1) O 12 / 95. RY*( 1) C 6 1.17 2.05 0.044 48. LP ( 1) O 12 / 98. RY*( 4) C 6 2.38 4.99 0.098 48. LP ( 1) O 12 /104. RY*( 1) C 7 18.54 2.05 0.174 48. LP ( 1) O 12 /107. RY*( 4) C 7 1.48 4.99 0.077 48. LP ( 1) O 12 /113. RY*( 1) O 8 1.39 3.88 0.066 48. LP ( 1) O 12 /116. RY*( 4) O 8 0.92 3.08 0.048 48. LP ( 1) O 12 /122. RY*( 1) O 9 1.26 3.88 0.063 48. LP ( 1) O 12 /125. RY*( 4) O 9 0.89 3.08 0.047 48. LP ( 1) O 12 /131. RY*( 1) O 10 1.39 3.88 0.066 48. LP ( 1) O 12 /134. RY*( 4) O 10 0.92 3.08 0.048 48. LP ( 1) O 12 /140. RY*( 1) O 11 1.39 3.88 0.066 48. LP ( 1) O 12 /143. RY*( 4) O 11 0.92 3.08 0.048 48. LP ( 1) O 12 /149. RY*( 1) O 12 1.00 3.88 0.056 48. LP ( 1) O 12 /158. RY*( 1) O 13 1.39 3.88 0.066 48. LP ( 1) O 12 /161. RY*( 4) O 13 0.92 3.08 0.048 48. LP ( 1) O 12 /167. BD*( 1)Cr 1 - C 2 0.66 1.15 0.025 48. LP ( 1) O 12 /168. BD*( 1)Cr 1 - C 3 0.66 1.15 0.025 48. LP ( 1) O 12 /170. BD*( 1)Cr 1 - C 5 0.66 1.15 0.025 48. LP ( 1) O 12 /171. BD*( 1)Cr 1 - C 6 0.66 1.15 0.025 48. LP ( 1) O 12 /172. BD*( 1)Cr 1 - C 7 5.77 1.15 0.074 48. LP ( 1) O 12 /190. BD*( 3) C 7 - O 12 0.56 1.45 0.026 49. LP ( 1) O 13 / 50. RY*( 1)Cr 1 3.24 12.62 0.181 49. LP ( 1) O 13 / 59. RY*( 1) C 2 1.20 2.05 0.044 49. LP ( 1) O 13 / 62. RY*( 4) C 2 2.28 4.99 0.096 49. LP ( 1) O 13 / 68. RY*( 1) C 3 1.17 2.05 0.044 49. LP ( 1) O 13 / 71. RY*( 4) C 3 2.38 4.99 0.098 49. LP ( 1) O 13 / 77. RY*( 1) C 4 1.17 2.05 0.044 49. LP ( 1) O 13 / 80. RY*( 4) C 4 2.38 4.99 0.098 49. LP ( 1) O 13 / 86. RY*( 1) C 5 18.54 2.05 0.174 49. LP ( 1) O 13 / 89. RY*( 4) C 5 1.48 4.99 0.077 49. LP ( 1) O 13 / 95. RY*( 1) C 6 1.17 2.05 0.044 49. LP ( 1) O 13 / 98. RY*( 4) C 6 2.38 4.99 0.098 49. LP ( 1) O 13 /104. RY*( 1) C 7 1.17 2.05 0.044 49. LP ( 1) O 13 /107. RY*( 4) C 7 2.38 4.99 0.098 49. LP ( 1) O 13 /113. RY*( 1) O 8 1.39 3.88 0.066 49. LP ( 1) O 13 /116. RY*( 4) O 8 0.92 3.08 0.048 49. LP ( 1) O 13 /122. RY*( 1) O 9 1.39 3.88 0.066 49. LP ( 1) O 13 /125. RY*( 4) O 9 0.92 3.08 0.048 49. LP ( 1) O 13 /131. RY*( 1) O 10 1.39 3.88 0.066 49. LP ( 1) O 13 /134. RY*( 4) O 10 0.92 3.08 0.048 49. LP ( 1) O 13 /140. RY*( 1) O 11 1.26 3.88 0.063 49. LP ( 1) O 13 /143. RY*( 4) O 11 0.89 3.08 0.047 49. LP ( 1) O 13 /149. RY*( 1) O 12 1.39 3.88 0.066 49. LP ( 1) O 13 /152. RY*( 4) O 12 0.92 3.08 0.048 49. LP ( 1) O 13 /158. RY*( 1) O 13 1.00 3.88 0.056 49. LP ( 1) O 13 /168. BD*( 1)Cr 1 - C 3 0.66 1.15 0.025 49. LP ( 1) O 13 /169. BD*( 1)Cr 1 - C 4 0.66 1.15 0.025 49. LP ( 1) O 13 /170. BD*( 1)Cr 1 - C 5 5.77 1.15 0.074 49. LP ( 1) O 13 /171. BD*( 1)Cr 1 - C 6 0.66 1.15 0.025 49. LP ( 1) O 13 /172. BD*( 1)Cr 1 - C 7 0.66 1.15 0.025 49. LP ( 1) O 13 /184. BD*( 3) C 5 - O 13 0.56 1.45 0.026 173. BD*( 1) C 2 - O 11 / 63. RY*( 5) C 2 1.65 1.50 0.180 173. BD*( 1) C 2 - O 11 /141. RY*( 2) O 11 1.22 1.05 0.130 174. BD*( 2) C 2 - O 11 / 64. RY*( 6) C 2 1.65 1.50 0.180 174. BD*( 2) C 2 - O 11 /142. RY*( 3) O 11 1.22 1.05 0.130 176. BD*( 1) C 3 - O 10 / 72. RY*( 5) C 3 1.65 1.50 0.180 176. BD*( 1) C 3 - O 10 /132. RY*( 2) O 10 1.22 1.05 0.130 177. BD*( 2) C 3 - O 10 / 73. RY*( 6) C 3 1.65 1.50 0.180 177. BD*( 2) C 3 - O 10 /133. RY*( 3) O 10 1.22 1.05 0.130 179. BD*( 1) C 4 - O 9 / 81. RY*( 5) C 4 1.65 1.50 0.180 179. BD*( 1) C 4 - O 9 /123. RY*( 2) O 9 1.22 1.05 0.130 180. BD*( 2) C 4 - O 9 / 82. RY*( 6) C 4 1.65 1.50 0.180 180. BD*( 2) C 4 - O 9 /124. RY*( 3) O 9 1.22 1.05 0.130 182. BD*( 1) C 5 - O 13 / 90. RY*( 5) C 5 1.65 1.50 0.180 182. BD*( 1) C 5 - O 13 /159. RY*( 2) O 13 1.22 1.05 0.130 183. BD*( 2) C 5 - O 13 / 91. RY*( 6) C 5 1.65 1.50 0.180 183. BD*( 2) C 5 - O 13 /160. RY*( 3) O 13 1.22 1.05 0.130 185. BD*( 1) C 6 - O 8 / 99. RY*( 5) C 6 1.65 1.50 0.180 185. BD*( 1) C 6 - O 8 /114. RY*( 2) O 8 1.22 1.05 0.130 186. BD*( 2) C 6 - O 8 /100. RY*( 6) C 6 1.65 1.50 0.180 186. BD*( 2) C 6 - O 8 /115. RY*( 3) O 8 1.22 1.05 0.130 188. BD*( 1) C 7 - O 12 /108. RY*( 5) C 7 1.65 1.50 0.180 188. BD*( 1) C 7 - O 12 /150. RY*( 2) O 12 1.22 1.05 0.130 189. BD*( 2) C 7 - O 12 /109. RY*( 6) C 7 1.65 1.50 0.180 189. BD*( 2) C 7 - O 12 /151. RY*( 3) O 12 1.22 1.05 0.130 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C6O6Cr) 1. BD ( 1)Cr 1 - C 2 1.88684 -0.57535 170(g),50(g),140(v),168(g) 169(g),171(g),172(g),89(v) 71(v),80(v),98(v),107(v) 62(g),68(v),77(v),95(v) 104(v),158(r),59(g),167(g) 177(v),180(v),186(v),189(v) 86(v),113(r),122(r),131(r) 149(r),161(r),175(g),116(r) 125(r),134(r),152(r),143(v) 52(g),162(r) 2. BD ( 1)Cr 1 - C 3 1.88684 -0.57535 171(g),50(g),131(v),167(g) 169(g),170(g),172(g),98(v) 62(v),80(v),89(v),107(v) 71(g),59(v),77(v),86(v) 104(v),113(r),68(g),168(g) 174(v),179(v),183(v),188(v) 95(v),122(r),140(r),149(r) 158(r),116(r),178(g),125(r) 143(r),152(r),161(r),134(v) 51(g),117(r) 3. BD ( 1)Cr 1 - C 4 1.88684 -0.57535 172(g),50(g),122(v),167(g) 168(g),170(g),171(g),107(v) 62(v),71(v),89(v),98(v) 80(g),59(v),68(v),86(v) 95(v),149(r),77(g),169(g) 173(v),176(v),182(v),185(v) 104(v),113(r),131(r),140(r) 158(r),152(r),181(g),116(r) 134(r),143(r),161(r),125(v) 51(g),153(r) 4. BD ( 1)Cr 1 - C 5 1.88684 -0.57535 167(g),50(g),158(v),168(g) 169(g),171(g),172(g),62(v) 71(v),80(v),98(v),107(v) 89(g),68(v),77(v),95(v) 104(v),140(r),86(g),170(g) 177(v),180(v),186(v),189(v) 59(v),113(r),122(r),131(r) 149(r),143(r),184(g),116(r) 125(r),134(r),152(r),161(v) 52(g),144(r) 5. BD ( 1)Cr 1 - C 6 1.88684 -0.57535 168(g),50(g),113(v),167(g) 169(g),170(g),172(g),71(v) 62(v),80(v),89(v),107(v) 98(g),59(v),77(v),86(v) 104(v),131(r),95(g),171(g) 174(v),179(v),183(v),188(v) 68(v),122(r),140(r),149(r) 158(r),134(r),187(g),125(r) 143(r),152(r),161(r),116(v) 51(g),135(r) 6. BD ( 1)Cr 1 - C 7 1.88684 -0.57535 169(g),50(g),149(v),167(g) 168(g),170(g),171(g),80(v) 62(v),71(v),89(v),98(v) 107(g),59(v),68(v),86(v) 95(v),122(r),104(g),172(g) 173(v),176(v),182(v),185(v) 77(v),113(r),131(r),140(r) 158(r),125(r),190(g),116(r) 134(r),143(r),161(r),152(v) 51(g),126(r) 7. BD ( 1) C 2 - O 11 1.99661 -0.46509 8. BD ( 2) C 2 - O 11 1.99661 -0.46509 9. BD ( 3) C 2 - O 11 1.99517 -1.25008 59(g),89(r),50(v),167(g) 62(g),71(r),80(r),98(r) 107(r),158(r),113(r),122(r) 131(r),149(r),161(r),140(g) 143(g),68(r),77(r),95(r) 104(r),86(r),116(r),125(r) 134(r),152(r),52(v),168(v) 169(v),171(v),172(v) 10. BD ( 1) C 3 - O 10 1.99661 -0.46509 11. BD ( 2) C 3 - O 10 1.99661 -0.46509 12. BD ( 3) C 3 - O 10 1.99517 -1.25008 68(g),98(r),50(v),168(g) 71(g),62(r),80(r),89(r) 107(r),113(r),122(r),140(r) 149(r),158(r),116(r),131(g) 134(g),59(r),77(r),86(r) 104(r),95(r),125(r),143(r) 152(r),161(r),167(v),169(v) 170(v),172(v),51(v) 13. BD ( 1) C 4 - O 9 1.99661 -0.46509 14. BD ( 2) C 4 - O 9 1.99661 -0.46509 15. BD ( 3) C 4 - O 9 1.99517 -1.25008 77(g),107(r),50(v),169(g) 80(g),62(r),71(r),89(r) 98(r),149(r),113(r),131(r) 140(r),158(r),152(r),122(g) 125(g),59(r),68(r),86(r) 95(r),104(r),116(r),134(r) 143(r),161(r),167(v),168(v) 170(v),171(v),51(v) 16. BD ( 1) C 5 - O 13 1.99661 -0.46509 17. BD ( 2) C 5 - O 13 1.99661 -0.46509 18. BD ( 3) C 5 - O 13 1.99517 -1.25008 86(g),62(r),50(v),170(g) 89(g),71(r),80(r),98(r) 107(r),140(r),113(r),122(r) 131(r),149(r),143(r),158(g) 161(g),68(r),77(r),95(r) 104(r),59(r),116(r),125(r) 134(r),152(r),52(v),168(v) 169(v),171(v),172(v) 19. BD ( 1) C 6 - O 8 1.99661 -0.46509 20. BD ( 2) C 6 - O 8 1.99661 -0.46509 21. BD ( 3) C 6 - O 8 1.99517 -1.25008 95(g),71(r),50(v),171(g) 98(g),62(r),80(r),89(r) 107(r),131(r),122(r),140(r) 149(r),158(r),134(r),113(g) 116(g),59(r),77(r),86(r) 104(r),68(r),125(r),143(r) 152(r),161(r),167(v),169(v) 170(v),172(v),51(v) 22. BD ( 1) C 7 - O 12 1.99661 -0.46509 23. BD ( 2) C 7 - O 12 1.99661 -0.46509 24. BD ( 3) C 7 - O 12 1.99517 -1.25008 104(g),80(r),50(v),172(g) 107(g),62(r),71(r),89(r) 98(r),122(r),113(r),131(r) 140(r),158(r),125(r),149(g) 152(g),59(r),68(r),86(r) 95(r),77(r),116(r),134(r) 143(r),161(r),167(v),168(v) 170(v),171(v),51(v) 25. CR ( 1)Cr 1 1.98091 -2.72437 50(g),62(v),71(v),80(v) 89(v),98(v),107(v),59(v) 68(v),77(v),86(v),95(v) 104(v),175(v),178(v),181(v) 184(v),187(v),190(v),113(r) 122(r),131(r),140(r),149(r) 158(r),116(r),125(r),134(r) 143(r),152(r),161(r),167(g) 168(g),169(g),170(g),171(g) 172(g) 26. CR ( 2)Cr 1 1.99518 -1.80966 181(v),190(v),173(v),176(v) 182(v),185(v) 27. CR ( 3)Cr 1 1.99518 -1.80966 178(v),187(v),174(v),179(v) 183(v),188(v) 28. CR ( 4)Cr 1 1.99518 -1.80966 175(v),184(v),177(v),180(v) 186(v),189(v) 29. CR ( 1) C 2 1.99904 -10.17272 167(g),175(g),52(v) 30. CR ( 1) C 3 1.99904 -10.17272 168(g),178(g) 31. CR ( 1) C 4 1.99904 -10.17272 169(g),181(g) 32. CR ( 1) C 5 1.99904 -10.17272 170(g),184(g),52(v) 33. CR ( 1) C 6 1.99904 -10.17272 171(g),187(g) 34. CR ( 1) C 7 1.99904 -10.17272 172(g),190(g) 35. CR ( 1) O 8 1.99965 -18.96752 95(v),171(v) 36. CR ( 1) O 9 1.99965 -18.96752 77(v),169(v) 37. CR ( 1) O 10 1.99965 -18.96752 68(v),168(v) 38. CR ( 1) O 11 1.99965 -18.96752 59(v),167(v) 39. CR ( 1) O 12 1.99965 -18.96752 104(v),172(v) 40. CR ( 1) O 13 1.99965 -18.96752 86(v),170(v) 41. LP ( 1)Cr 1 1.58500 -0.20834 176(v),179(v),185(v),188(v) 58(g),69(v),78(v),96(v) 105(v) 42. LP ( 2)Cr 1 1.58500 -0.20834 173(v),180(v),182(v),189(v) 57(g),61(v),79(v),88(v) 106(v) 43. LP ( 3)Cr 1 1.58500 -0.20834 174(v),177(v),183(v),186(v) 56(g),60(v),70(v),87(v) 97(v) 44. LP ( 1) O 8 1.97645 -0.74657 95(v),171(v),50(r),62(r) 80(r),89(r),107(r),71(r) 98(v),122(r),140(r),149(r) 158(r),131(r),68(r),59(r) 77(r),86(r),104(r),113(g) 125(r),143(r),152(r),161(r) 134(r),167(r),169(r),170(r) 172(r),187(g) 45. LP ( 1) O 9 1.97645 -0.74657 77(v),169(v),50(r),62(r) 71(r),89(r),98(r),107(r) 80(v),113(r),131(r),140(r) 158(r),149(r),104(r),59(r) 68(r),86(r),95(r),122(g) 116(r),134(r),143(r),161(r) 152(r),167(r),168(r),170(r) 171(r),181(g) 46. LP ( 1) O 10 1.97645 -0.74657 68(v),168(v),50(r),62(r) 80(r),89(r),107(r),98(r) 71(v),122(r),140(r),149(r) 158(r),113(r),95(r),59(r) 77(r),86(r),104(r),131(g) 125(r),143(r),152(r),161(r) 116(r),167(r),169(r),170(r) 172(r),178(g) 47. LP ( 1) O 11 1.97645 -0.74657 59(v),167(v),50(r),71(r) 80(r),98(r),107(r),89(r) 62(v),113(r),122(r),131(r) 149(r),158(r),86(r),68(r) 77(r),95(r),104(r),140(g) 116(r),125(r),134(r),152(r) 161(r),168(r),169(r),171(r) 172(r),175(g) 48. LP ( 1) O 12 1.97645 -0.74657 104(v),172(v),50(r),62(r) 71(r),89(r),98(r),80(r) 107(v),113(r),131(r),140(r) 158(r),122(r),77(r),59(r) 68(r),86(r),95(r),149(g) 116(r),134(r),143(r),161(r) 125(r),167(r),168(r),170(r) 171(r),190(g) 49. LP ( 1) O 13 1.97645 -0.74657 86(v),170(v),50(r),71(r) 80(r),98(r),107(r),62(r) 89(v),113(r),122(r),131(r) 149(r),140(r),59(r),68(r) 77(r),95(r),104(r),158(g) 116(r),125(r),134(r),152(r) 143(r),168(r),169(r),171(r) 172(r),184(g) 50. RY*( 1)Cr 1 0.00402 11.86871 51. RY*( 2)Cr 1 0.00231 1.26782 52. RY*( 3)Cr 1 0.00231 1.26782 53. RY*( 4)Cr 1 0.00147 0.35239 54. RY*( 5)Cr 1 0.00147 0.35239 55. RY*( 6)Cr 1 0.00147 0.35239 56. RY*( 7)Cr 1 0.00011 0.68651 57. RY*( 8)Cr 1 0.00011 0.68651 58. RY*( 9)Cr 1 0.00011 0.68651 59. RY*( 1) C 2 0.01852 1.30722 60. RY*( 2) C 2 0.00195 1.46778 61. RY*( 3) C 2 0.00195 1.46778 62. RY*( 4) C 2 0.00145 4.24803 63. RY*( 5) C 2 0.00083 1.50508 64. RY*( 6) C 2 0.00083 1.50508 65. RY*( 7) C 2 0.00011 2.73103 66. RY*( 8) C 2 0.00003 1.75468 67. RY*( 9) C 2 0.00003 1.70556 68. RY*( 1) C 3 0.01852 1.30722 69. RY*( 2) C 3 0.00195 1.46778 70. RY*( 3) C 3 0.00195 1.46778 71. RY*( 4) C 3 0.00145 4.24803 72. RY*( 5) C 3 0.00083 1.50508 73. RY*( 6) C 3 0.00083 1.50508 74. RY*( 7) C 3 0.00011 2.73103 75. RY*( 8) C 3 0.00003 1.70556 76. RY*( 9) C 3 0.00003 1.75468 77. RY*( 1) C 4 0.01852 1.30722 78. RY*( 2) C 4 0.00195 1.46778 79. RY*( 3) C 4 0.00195 1.46778 80. RY*( 4) C 4 0.00145 4.24803 81. RY*( 5) C 4 0.00083 1.50508 82. RY*( 6) C 4 0.00083 1.50508 83. RY*( 7) C 4 0.00011 2.73103 84. RY*( 8) C 4 0.00003 1.70556 85. RY*( 9) C 4 0.00003 1.75468 86. RY*( 1) C 5 0.01852 1.30722 87. RY*( 2) C 5 0.00195 1.46778 88. RY*( 3) C 5 0.00195 1.46778 89. RY*( 4) C 5 0.00145 4.24803 90. RY*( 5) C 5 0.00083 1.50508 91. RY*( 6) C 5 0.00083 1.50508 92. RY*( 7) C 5 0.00011 2.73103 93. RY*( 8) C 5 0.00003 1.75468 94. RY*( 9) C 5 0.00003 1.70556 95. RY*( 1) C 6 0.01852 1.30722 96. RY*( 2) C 6 0.00195 1.46778 97. RY*( 3) C 6 0.00195 1.46778 98. RY*( 4) C 6 0.00145 4.24803 99. RY*( 5) C 6 0.00083 1.50508 100. RY*( 6) C 6 0.00083 1.50508 101. RY*( 7) C 6 0.00011 2.73103 102. RY*( 8) C 6 0.00003 1.70556 103. RY*( 9) C 6 0.00003 1.75468 104. RY*( 1) C 7 0.01852 1.30722 105. RY*( 2) C 7 0.00195 1.46778 106. RY*( 3) C 7 0.00195 1.46778 107. RY*( 4) C 7 0.00145 4.24803 108. RY*( 5) C 7 0.00083 1.50508 109. RY*( 6) C 7 0.00083 1.50508 110. RY*( 7) C 7 0.00011 2.73103 111. RY*( 8) C 7 0.00003 1.70556 112. RY*( 9) C 7 0.00003 1.75468 113. RY*( 1) O 8 0.00072 3.13073 114. RY*( 2) O 8 0.00025 1.05733 115. RY*( 3) O 8 0.00025 1.05733 116. RY*( 4) O 8 0.00008 2.33139 117. RY*( 5) O 8 0.00003 2.33925 118. RY*( 6) O 8 0.00001 1.77617 119. RY*( 7) O 8 0.00001 1.77617 120. RY*( 8) O 8 0.00000 1.70633 121. RY*( 9) O 8 0.00000 1.70677 122. RY*( 1) O 9 0.00072 3.13073 123. RY*( 2) O 9 0.00025 1.05733 124. RY*( 3) O 9 0.00025 1.05733 125. RY*( 4) O 9 0.00008 2.33139 126. RY*( 5) O 9 0.00003 2.33925 127. RY*( 6) O 9 0.00001 1.77617 128. RY*( 7) O 9 0.00001 1.77617 129. RY*( 8) O 9 0.00000 1.70633 130. RY*( 9) O 9 0.00000 1.70677 131. RY*( 1) O 10 0.00072 3.13073 132. RY*( 2) O 10 0.00025 1.05733 133. RY*( 3) O 10 0.00025 1.05733 134. RY*( 4) O 10 0.00008 2.33139 135. RY*( 5) O 10 0.00003 2.33925 136. RY*( 6) O 10 0.00001 1.77617 137. RY*( 7) O 10 0.00001 1.77617 138. RY*( 8) O 10 0.00000 1.70633 139. RY*( 9) O 10 0.00000 1.70677 140. RY*( 1) O 11 0.00072 3.13073 141. RY*( 2) O 11 0.00025 1.05733 142. RY*( 3) O 11 0.00025 1.05733 143. RY*( 4) O 11 0.00008 2.33139 144. RY*( 5) O 11 0.00003 2.33925 145. RY*( 6) O 11 0.00001 1.77617 146. RY*( 7) O 11 0.00001 1.77617 147. RY*( 8) O 11 0.00000 1.70677 148. RY*( 9) O 11 0.00000 1.70633 149. RY*( 1) O 12 0.00072 3.13073 150. RY*( 2) O 12 0.00025 1.05733 151. RY*( 3) O 12 0.00025 1.05733 152. RY*( 4) O 12 0.00008 2.33139 153. RY*( 5) O 12 0.00003 2.33925 154. RY*( 6) O 12 0.00001 1.77617 155. RY*( 7) O 12 0.00001 1.77617 156. RY*( 8) O 12 0.00000 1.70633 157. RY*( 9) O 12 0.00000 1.70677 158. RY*( 1) O 13 0.00072 3.13073 159. RY*( 2) O 13 0.00025 1.05733 160. RY*( 3) O 13 0.00025 1.05733 161. RY*( 4) O 13 0.00008 2.33139 162. RY*( 5) O 13 0.00003 2.33925 163. RY*( 6) O 13 0.00001 1.77617 164. RY*( 7) O 13 0.00001 1.77617 165. RY*( 8) O 13 0.00000 1.70677 166. RY*( 9) O 13 0.00000 1.70633 167. BD*( 1)Cr 1 - C 2 0.08698 0.40241 168. BD*( 1)Cr 1 - C 3 0.08698 0.40241 169. BD*( 1)Cr 1 - C 4 0.08698 0.40241 170. BD*( 1)Cr 1 - C 5 0.08698 0.40241 171. BD*( 1)Cr 1 - C 6 0.08698 0.40241 172. BD*( 1)Cr 1 - C 7 0.08698 0.40241 173. BD*( 1) C 2 - O 11 0.12037 0.00739 182(r),189(r),180(r),185(r) 176(r),63(g),141(g) 174. BD*( 2) C 2 - O 11 0.12037 0.00739 183(r),188(r),179(r),177(r) 186(r),64(g),142(g) 175. BD*( 3) C 2 - O 11 0.00570 0.70390 176. BD*( 1) C 3 - O 10 0.12037 0.00739 185(r),179(r),188(r),173(r) 182(r),72(g),132(g) 177. BD*( 2) C 3 - O 10 0.12037 0.00739 186(r),174(r),183(r),180(r) 189(r),73(g),133(g) 178. BD*( 3) C 3 - O 10 0.00570 0.70390 179. BD*( 1) C 4 - O 9 0.12037 0.00739 188(r),174(r),183(r),185(r) 176(r),81(g),123(g) 180. BD*( 2) C 4 - O 9 0.12037 0.00739 189(r),173(r),182(r),177(r) 186(r),82(g),124(g) 181. BD*( 3) C 4 - O 9 0.00570 0.70390 182. BD*( 1) C 5 - O 13 0.12037 0.00739 173(r),189(r),180(r),185(r) 176(r),90(g),159(g) 183. BD*( 2) C 5 - O 13 0.12037 0.00739 174(r),188(r),179(r),177(r) 186(r),91(g),160(g) 184. BD*( 3) C 5 - O 13 0.00570 0.70390 185. BD*( 1) C 6 - O 8 0.12037 0.00739 176(r),179(r),188(r),173(r) 182(r),99(g),114(g) 186. BD*( 2) C 6 - O 8 0.12037 0.00739 177(r),174(r),183(r),180(r) 189(r),100(g),115(g) 187. BD*( 3) C 6 - O 8 0.00570 0.70390 188. BD*( 1) C 7 - O 12 0.12037 0.00739 179(r),174(r),183(r),185(r) 176(r),108(g),150(g) 189. BD*( 2) C 7 - O 12 0.12037 0.00739 180(r),173(r),182(r),177(r) 186(r),109(g),151(g) 190. BD*( 3) C 7 - O 12 0.00570 0.70390 ------------------------------- Total Lewis 105.82359 ( 97.9848%) Valence non-Lewis 2.00054 ( 1.8523%) Rydberg non-Lewis 0.17588 ( 0.1629%) ------------------------------- Total unit 1 108.00000 (100.0000%) Charge unit 1 0.00000 48 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11406 LenC2= 1492 LenP2D= 6834. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0011 -0.0010 -0.0009 11.7423 11.7423 11.7423 Low frequencies --- 66.6546 66.6546 66.6546 Diagonal vibrational polarizability: 28.7741935 28.7741929 28.7741924 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 T2U T2U T2U Frequencies -- 66.6546 66.6546 66.6546 Red. masses -- 15.3626 15.3626 15.3626 Frc consts -- 0.0402 0.0402 0.0402 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.20 0.00 0.00 0.00 -0.20 0.00 0.00 0.00 0.00 3 6 0.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.20 4 6 0.00 0.00 0.00 0.00 0.20 0.00 0.00 0.00 -0.20 5 6 -0.20 0.00 0.00 0.00 -0.20 0.00 0.00 0.00 0.00 6 6 0.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.20 7 6 0.00 0.00 0.00 0.00 0.20 0.00 0.00 0.00 -0.20 8 8 0.46 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.46 9 8 0.00 0.00 0.00 0.00 0.46 0.00 0.00 0.00 -0.46 10 8 0.46 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.46 11 8 -0.46 0.00 0.00 0.00 -0.46 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.46 0.00 0.00 0.00 -0.46 13 8 -0.46 0.00 0.00 0.00 -0.46 0.00 0.00 0.00 0.00 4 5 6 T2G T2G T2G Frequencies -- 95.5107 95.5107 95.5107 Red. masses -- 15.5545 15.5545 15.5545 Frc consts -- 0.0836 0.0836 0.0836 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.17 0.00 0.00 0.00 0.17 0.00 3 6 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.17 4 6 0.00 -0.17 0.00 0.00 0.00 0.17 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.17 0.00 0.00 0.00 -0.17 0.00 6 6 0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.17 7 6 0.00 0.17 0.00 0.00 0.00 -0.17 0.00 0.00 0.00 8 8 0.47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.47 9 8 0.00 -0.47 0.00 0.00 0.00 0.47 0.00 0.00 0.00 10 8 -0.47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.47 11 8 0.00 0.00 0.00 0.47 0.00 0.00 0.00 0.47 0.00 12 8 0.00 0.47 0.00 0.00 0.00 -0.47 0.00 0.00 0.00 13 8 0.00 0.00 0.00 -0.47 0.00 0.00 0.00 -0.47 0.00 7 8 9 T1U T1U T1U Frequencies -- 107.0555 107.0555 107.0556 Red. masses -- 17.2928 17.2928 17.2928 Frc consts -- 0.1168 0.1168 0.1168 IR Inten -- 1.1080 1.1080 1.1080 Atom AN X Y Z X Y Z X Y Z 1 24 0.23 0.00 0.00 0.00 0.23 0.00 0.00 0.00 0.23 2 6 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.27 3 6 -0.01 0.00 0.00 0.00 0.27 0.00 0.00 0.00 -0.01 4 6 0.27 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 5 6 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.27 6 6 -0.01 0.00 0.00 0.00 0.27 0.00 0.00 0.00 -0.01 7 6 0.27 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 8 8 -0.41 0.00 -0.01 0.00 0.26 0.00 0.01 0.00 -0.41 9 8 0.26 0.00 -0.01 0.00 -0.41 0.00 0.00 0.00 -0.41 10 8 -0.41 0.00 -0.01 0.00 0.26 0.00 0.01 0.00 -0.41 11 8 -0.41 0.00 0.00 0.00 -0.41 0.00 0.01 0.00 0.26 12 8 0.26 0.00 -0.01 0.00 -0.41 0.00 0.00 0.00 -0.41 13 8 -0.41 0.00 0.00 0.00 -0.41 0.00 0.01 0.00 0.26 10 11 12 T1G T1G T1G Frequencies -- 358.1898 358.1898 358.1898 Red. masses -- 12.7200 12.7200 12.7200 Frc consts -- 0.9615 0.9615 0.9615 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.45 0.00 0.00 0.00 0.00 0.45 0.00 0.00 3 6 0.00 0.00 -0.45 0.45 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 -0.45 5 6 0.00 -0.45 0.00 0.00 0.00 0.00 -0.45 0.00 0.00 6 6 0.00 0.00 0.45 -0.45 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.45 0.00 0.00 0.00 0.45 8 8 0.00 0.00 -0.21 0.21 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.21 0.00 0.00 0.00 0.21 10 8 0.00 0.00 0.21 -0.21 0.00 0.00 0.00 0.00 0.00 11 8 0.00 -0.21 0.00 0.00 0.00 0.00 -0.21 0.00 0.00 12 8 0.00 0.00 0.00 0.00 -0.21 0.00 0.00 0.00 -0.21 13 8 0.00 0.21 0.00 0.00 0.00 0.00 0.21 0.00 0.00 13 14 15 A1G EG EG Frequencies -- 380.7309 385.9965 385.9965 Red. masses -- 14.1114 14.0777 14.0777 Frc consts -- 1.2052 1.2358 1.2358 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.28 0.00 0.00 0.38 0.00 0.00 0.12 3 6 0.00 0.28 0.00 0.00 -0.09 0.00 0.00 -0.39 0.00 4 6 0.28 0.00 0.00 -0.29 0.00 0.00 0.27 0.00 0.00 5 6 0.00 0.00 -0.28 0.00 0.00 -0.38 0.00 0.00 -0.12 6 6 0.00 -0.28 0.00 0.00 0.09 0.00 0.00 0.39 0.00 7 6 -0.28 0.00 0.00 0.29 0.00 0.00 -0.27 0.00 0.00 8 8 0.00 -0.30 0.00 0.00 0.09 0.00 0.00 0.41 0.00 9 8 0.30 0.00 0.00 -0.30 0.00 0.00 0.28 0.00 0.00 10 8 0.00 0.30 0.00 0.00 -0.09 0.00 0.00 -0.41 0.00 11 8 0.00 0.00 0.30 0.00 0.00 0.40 0.00 0.00 0.12 12 8 -0.30 0.00 0.00 0.30 0.00 0.00 -0.28 0.00 0.00 13 8 0.00 0.00 -0.30 0.00 0.00 -0.40 0.00 0.00 -0.12 16 17 18 T1U T1U T1U Frequencies -- 429.8094 429.8094 429.8094 Red. masses -- 16.5316 16.5316 16.5316 Frc consts -- 1.7994 1.7994 1.7994 IR Inten -- 34.3589 34.3589 34.3589 Atom AN X Y Z X Y Z X Y Z 1 24 0.00 0.28 0.00 0.01 0.00 0.28 0.28 0.00 -0.01 2 6 0.00 0.27 0.00 0.01 0.00 -0.38 0.27 0.00 0.01 3 6 0.00 -0.38 0.00 0.01 0.00 0.27 0.27 0.00 0.00 4 6 0.00 0.27 0.00 -0.01 0.00 0.27 -0.38 0.00 0.00 5 6 0.00 0.27 0.00 0.01 0.00 -0.38 0.27 0.00 0.01 6 6 0.00 -0.38 0.00 0.01 0.00 0.27 0.27 0.00 0.00 7 6 0.00 0.27 0.00 -0.01 0.00 0.27 -0.38 0.00 0.00 8 8 0.00 -0.39 0.00 0.00 0.00 -0.10 -0.10 0.00 0.00 9 8 0.00 -0.10 0.00 -0.01 0.00 -0.10 -0.39 0.00 0.00 10 8 0.00 -0.39 0.00 0.00 0.00 -0.10 -0.10 0.00 0.00 11 8 0.00 -0.10 0.00 0.00 0.00 -0.39 -0.10 0.00 0.01 12 8 0.00 -0.10 0.00 -0.01 0.00 -0.10 -0.39 0.00 0.00 13 8 0.00 -0.10 0.00 0.00 0.00 -0.39 -0.10 0.00 0.01 19 20 21 T2U T2U T2U Frequencies -- 532.9737 532.9737 532.9737 Red. masses -- 12.3824 12.3824 12.3824 Frc consts -- 2.0724 2.0724 2.0724 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.48 0.00 0.00 0.00 0.00 0.48 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.48 -0.48 0.00 0.00 4 6 0.00 -0.48 0.00 0.00 0.00 -0.48 0.00 0.00 0.00 5 6 0.00 0.48 0.00 0.00 0.00 0.00 0.48 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.48 -0.48 0.00 0.00 7 6 0.00 -0.48 0.00 0.00 0.00 -0.48 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 -0.15 0.15 0.00 0.00 9 8 0.00 0.15 0.00 0.00 0.00 0.15 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 -0.15 0.15 0.00 0.00 11 8 0.00 -0.15 0.00 0.00 0.00 0.00 -0.15 0.00 0.00 12 8 0.00 0.15 0.00 0.00 0.00 0.15 0.00 0.00 0.00 13 8 0.00 -0.15 0.00 0.00 0.00 0.00 -0.15 0.00 0.00 22 23 24 T2G T2G T2G Frequencies -- 548.0734 548.0734 548.0734 Red. masses -- 12.2604 12.2604 12.2604 Frc consts -- 2.1699 2.1699 2.1699 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.48 0.00 0.00 0.00 0.00 0.48 0.00 0.00 3 6 0.00 0.00 0.48 0.48 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.48 0.00 0.00 0.00 0.48 5 6 0.00 -0.48 0.00 0.00 0.00 0.00 -0.48 0.00 0.00 6 6 0.00 0.00 -0.48 -0.48 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 -0.48 0.00 0.00 0.00 -0.48 8 8 0.00 0.00 0.13 0.13 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 -0.13 0.00 0.00 0.00 -0.13 10 8 0.00 0.00 -0.13 -0.13 0.00 0.00 0.00 0.00 0.00 11 8 0.00 -0.13 0.00 0.00 0.00 0.00 -0.13 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.13 0.00 0.00 0.00 0.13 13 8 0.00 0.13 0.00 0.00 0.00 0.00 0.13 0.00 0.00 25 26 27 T1U T1U T1U Frequencies -- 691.9409 691.9409 691.9409 Red. masses -- 16.9416 16.9416 16.9416 Frc consts -- 4.7791 4.7791 4.7791 IR Inten -- 196.5157 196.5157 196.5157 Atom AN X Y Z X Y Z X Y Z 1 24 0.34 0.00 0.00 0.00 0.00 0.34 0.00 0.34 0.00 2 6 -0.45 0.00 0.00 0.00 0.00 -0.07 0.00 -0.45 0.00 3 6 -0.45 0.00 0.00 0.00 0.00 -0.45 0.00 -0.07 0.00 4 6 -0.07 0.00 0.00 0.00 0.00 -0.45 0.00 -0.45 0.00 5 6 -0.45 0.00 0.00 0.00 0.00 -0.07 0.00 -0.45 0.00 6 6 -0.45 0.00 0.00 0.00 0.00 -0.45 0.00 -0.07 0.00 7 6 -0.07 0.00 0.00 0.00 0.00 -0.45 0.00 -0.45 0.00 8 8 0.12 0.00 0.00 0.00 0.00 0.12 0.00 -0.07 0.00 9 8 -0.07 0.00 0.00 0.00 0.00 0.12 0.00 0.12 0.00 10 8 0.12 0.00 0.00 0.00 0.00 0.12 0.00 -0.07 0.00 11 8 0.12 0.00 0.00 0.00 0.00 -0.07 0.00 0.12 0.00 12 8 -0.07 0.00 0.00 0.00 0.00 0.12 0.00 0.12 0.00 13 8 0.12 0.00 0.00 0.00 0.00 -0.07 0.00 0.12 0.00 28 29 30 T1U T1U T1U Frequencies -- 2086.2440 2086.2440 2086.2440 Red. masses -- 13.4228 13.4228 13.4228 Frc consts -- 34.4210 34.4210 34.4210 IR Inten -- 1637.0020 1637.0020 1637.0020 Atom AN X Y Z X Y Z X Y Z 1 24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.41 0.00 0.00 -0.01 0.00 0.00 -0.39 3 6 0.00 0.00 0.00 0.00 0.57 0.00 0.00 0.00 0.00 4 6 0.39 0.00 0.00 0.00 0.00 0.00 0.41 0.00 0.00 5 6 0.00 0.00 0.41 0.00 0.00 -0.01 0.00 0.00 -0.39 6 6 0.00 0.00 0.00 0.00 0.57 0.00 0.00 0.00 0.00 7 6 0.39 0.00 0.00 0.00 0.00 0.00 0.41 0.00 0.00 8 8 0.00 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 0.00 9 8 -0.29 0.00 0.00 0.00 0.00 0.00 -0.30 0.00 0.00 10 8 0.00 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 0.00 11 8 0.00 0.00 -0.30 0.00 0.00 0.00 0.00 0.00 0.29 12 8 -0.29 0.00 0.00 0.00 0.00 0.00 -0.30 0.00 0.00 13 8 0.00 0.00 -0.30 0.00 0.00 0.00 0.00 0.00 0.29 31 32 33 EG EG A1G Frequencies -- 2105.9845 2105.9845 2188.7264 Red. masses -- 13.3656 13.3656 13.3353 Frc consts -- 34.9261 34.9261 37.6389 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 -0.04 0.00 0.00 -0.47 0.00 0.00 0.33 3 6 0.00 -0.39 0.00 0.00 0.26 0.00 0.00 0.33 0.00 4 6 0.42 0.00 0.00 0.20 0.00 0.00 0.33 0.00 0.00 5 6 0.00 0.00 0.04 0.00 0.00 0.47 0.00 0.00 -0.33 6 6 0.00 0.39 0.00 0.00 -0.26 0.00 0.00 -0.33 0.00 7 6 -0.42 0.00 0.00 -0.20 0.00 0.00 -0.33 0.00 0.00 8 8 0.00 -0.28 0.00 0.00 0.19 0.00 0.00 0.24 0.00 9 8 -0.30 0.00 0.00 -0.15 0.00 0.00 -0.24 0.00 0.00 10 8 0.00 0.28 0.00 0.00 -0.19 0.00 0.00 -0.24 0.00 11 8 0.00 0.00 0.03 0.00 0.00 0.34 0.00 0.00 -0.24 12 8 0.30 0.00 0.00 0.15 0.00 0.00 0.24 0.00 0.00 13 8 0.00 0.00 -0.03 0.00 0.00 -0.34 0.00 0.00 0.24 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 24 and mass 51.94051 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 8 and mass 15.99491 Molecular mass: 219.91000 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2774.968692774.968692774.96869 X 0.76987 0.63820 0.00000 Y -0.63820 0.76987 0.00000 Z 0.00000 0.00000 1.00000 This molecule is a spherical top. Rotational symmetry number 24. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.03121 0.03121 0.03121 Rotational constants (GHZ): 0.65036 0.65036 0.65036 Zero-point vibrational energy 133400.2 (Joules/Mol) 31.88342 (Kcal/Mol) Warning -- explicit consideration of 24 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.90 95.90 95.90 137.42 137.42 (Kelvin) 137.42 154.03 154.03 154.03 515.35 515.35 515.35 547.79 555.36 555.36 618.40 618.40 618.40 766.83 766.83 766.83 788.55 788.55 788.55 995.55 995.55 995.55 3001.64 3001.64 3001.64 3030.04 3030.04 3149.09 Zero-point correction= 0.050809 (Hartree/Particle) Thermal correction to Energy= 0.064838 Thermal correction to Enthalpy= 0.065783 Thermal correction to Gibbs Free Energy= 0.011661 Sum of electronic and zero-point Energies= -766.316897 Sum of electronic and thermal Energies= -766.302868 Sum of electronic and thermal Enthalpies= -766.301924 Sum of electronic and thermal Free Energies= -766.356045 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 40.687 46.507 113.908 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.067 Rotational 0.889 2.981 25.120 Vibrational 38.909 40.545 46.720 Vibration 1 0.598 1.970 4.250 Vibration 2 0.598 1.970 4.250 Vibration 3 0.598 1.970 4.250 Vibration 4 0.603 1.952 3.544 Vibration 5 0.603 1.952 3.544 Vibration 6 0.603 1.952 3.544 Vibration 7 0.606 1.944 3.322 Vibration 8 0.606 1.944 3.322 Vibration 9 0.606 1.944 3.322 Vibration 10 0.733 1.558 1.130 Vibration 11 0.733 1.558 1.130 Vibration 12 0.733 1.558 1.130 Vibration 13 0.750 1.511 1.036 Vibration 14 0.755 1.500 1.016 Vibration 15 0.755 1.500 1.016 Vibration 16 0.791 1.405 0.859 Vibration 17 0.791 1.405 0.859 Vibration 18 0.791 1.405 0.859 Vibration 19 0.888 1.177 0.581 Vibration 20 0.888 1.177 0.581 Vibration 21 0.888 1.177 0.581 Vibration 22 0.903 1.144 0.548 Vibration 23 0.903 1.144 0.548 Vibration 24 0.903 1.144 0.548 Q Log10(Q) Ln(Q) Total Bot 0.432613D-05 -5.363900 -12.350837 Total V=0 0.101573D+19 18.006780 41.462143 Vib (Bot) 0.489502D-18 -18.310245 -42.160898 Vib (Bot) 1 0.309557D+01 0.490741 1.129973 Vib (Bot) 2 0.309557D+01 0.490741 1.129973 Vib (Bot) 3 0.309557D+01 0.490741 1.129973 Vib (Bot) 4 0.215056D+01 0.332552 0.765730 Vib (Bot) 5 0.215056D+01 0.332552 0.765730 Vib (Bot) 6 0.215056D+01 0.332552 0.765730 Vib (Bot) 7 0.191432D+01 0.282014 0.649361 Vib (Bot) 8 0.191432D+01 0.282014 0.649361 Vib (Bot) 9 0.191432D+01 0.282014 0.649361 Vib (Bot) 10 0.512330D+00 -0.290451 -0.668787 Vib (Bot) 11 0.512330D+00 -0.290451 -0.668787 Vib (Bot) 12 0.512330D+00 -0.290451 -0.668787 Vib (Bot) 13 0.474648D+00 -0.323628 -0.745182 Vib (Bot) 14 0.466439D+00 -0.331205 -0.762628 Vib (Bot) 15 0.466439D+00 -0.331205 -0.762628 Vib (Bot) 16 0.405446D+00 -0.392067 -0.902767 Vib (Bot) 17 0.405446D+00 -0.392067 -0.902767 Vib (Bot) 18 0.405446D+00 -0.392067 -0.902767 Vib (Bot) 19 0.299237D+00 -0.523984 -1.206518 Vib (Bot) 20 0.299237D+00 -0.523984 -1.206518 Vib (Bot) 21 0.299237D+00 -0.523984 -1.206518 Vib (Bot) 22 0.286864D+00 -0.542324 -1.248747 Vib (Bot) 23 0.286864D+00 -0.542324 -1.248747 Vib (Bot) 24 0.286864D+00 -0.542324 -1.248747 Vib (V=0) 0.114930D+06 5.060435 11.652082 Vib (V=0) 1 0.363569D+01 0.560587 1.290800 Vib (V=0) 2 0.363569D+01 0.560587 1.290800 Vib (V=0) 3 0.363569D+01 0.560587 1.290800 Vib (V=0) 4 0.270792D+01 0.432636 0.996182 Vib (V=0) 5 0.270792D+01 0.432636 0.996182 Vib (V=0) 6 0.270792D+01 0.432636 0.996182 Vib (V=0) 7 0.247854D+01 0.394195 0.907669 Vib (V=0) 8 0.247854D+01 0.394195 0.907669 Vib (V=0) 9 0.247854D+01 0.394195 0.907668 Vib (V=0) 10 0.121588D+01 0.084890 0.195467 Vib (V=0) 11 0.121588D+01 0.084890 0.195467 Vib (V=0) 12 0.121588D+01 0.084890 0.195467 Vib (V=0) 13 0.118941D+01 0.075333 0.173460 Vib (V=0) 14 0.118379D+01 0.073274 0.168719 Vib (V=0) 15 0.118379D+01 0.073274 0.168719 Vib (V=0) 16 0.114373D+01 0.058323 0.134294 Vib (V=0) 17 0.114373D+01 0.058323 0.134294 Vib (V=0) 18 0.114373D+01 0.058323 0.134294 Vib (V=0) 19 0.108270D+01 0.034509 0.079461 Vib (V=0) 20 0.108270D+01 0.034509 0.079461 Vib (V=0) 21 0.108270D+01 0.034509 0.079461 Vib (V=0) 22 0.107645D+01 0.031993 0.073666 Vib (V=0) 23 0.107645D+01 0.031993 0.073666 Vib (V=0) 24 0.107645D+01 0.031993 0.073666 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.128181D+09 8.107823 18.668952 Rotational 0.689481D+05 4.838522 11.141109 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 24 0.000000000 0.000000000 0.000000000 2 6 0.000000000 0.000000000 -0.000155041 3 6 0.000000000 -0.000155041 0.000000000 4 6 -0.000155041 0.000000000 0.000000000 5 6 0.000000000 0.000000000 0.000155041 6 6 0.000000000 0.000155041 0.000000000 7 6 0.000155041 0.000000000 0.000000000 8 8 0.000000000 -0.000045049 0.000000000 9 8 0.000045049 0.000000000 0.000000000 10 8 0.000000000 0.000045049 0.000000000 11 8 0.000000000 0.000000000 0.000045049 12 8 -0.000045049 0.000000000 0.000000000 13 8 0.000000000 0.000000000 -0.000045049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000155041 RMS 0.000063327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00258 0.00258 0.00258 0.00537 0.00537 Eigenvalues --- 0.00537 0.00756 0.00756 0.00756 0.06241 Eigenvalues --- 0.06241 0.06241 0.07736 0.07932 0.07932 Eigenvalues --- 0.11287 0.11287 0.11287 0.13433 0.13433 Eigenvalues --- 0.13433 0.14031 0.14031 0.14031 0.52418 Eigenvalues --- 0.52418 0.52418 2.25372 2.25372 2.25372 Eigenvalues --- 2.29006 2.29006 2.46744 Angle between quadratic step and forces= 59.12 degrees. ClnCor: largest displacement from symmetrization is 2.32D-10 for atom 13. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 8.88D-16 for atom 8. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z2 3.61959 -0.00016 0.00000 -0.00071 -0.00071 3.61889 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 3.61959 -0.00016 0.00000 -0.00071 -0.00071 3.61889 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 3.61959 -0.00016 0.00000 -0.00071 -0.00071 3.61889 Y4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z5 -3.61959 0.00016 0.00000 0.00071 0.00071 -3.61889 X6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y6 -3.61959 0.00016 0.00000 0.00071 0.00071 -3.61889 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 -3.61959 0.00016 0.00000 0.00071 0.00071 -3.61889 Y7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y8 -5.79167 -0.00005 0.00000 0.00066 0.00066 -5.79102 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X9 5.79167 0.00005 0.00000 -0.00066 -0.00066 5.79102 Y9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y10 5.79167 0.00005 0.00000 -0.00066 -0.00066 5.79102 Z10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z11 5.79167 0.00005 0.00000 -0.00066 -0.00066 5.79102 X12 -5.79167 -0.00005 0.00000 0.00066 0.00066 -5.79102 Y12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z13 -5.79167 -0.00005 0.00000 0.00066 0.00066 -5.79102 Item Value Threshold Converged? Maximum Force 0.000155 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.000705 0.001800 YES RMS Displacement 0.000378 0.001200 YES Predicted change in Energy=-2.394140D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-232A-033|Freq|RB3LYP|Gen|C6Cr1O6|VG3217|17- May-2019|0||# freq b3lyp/gen pop=nbo geom=connectivity gfinput pseudo= read||Title Card Required||0,1|Cr,0.,0.,0.|C,0.,0.,1.915405|C,0.,1.915 405,0.|C,1.915405,0.,0.|C,0.,0.,-1.915405|C,0.,-1.915405,0.|C,-1.91540 5,0.,0.|O,0.,-3.064821,0.|O,3.064821,0.,0.|O,0.,3.064821,0.|O,0.,0.,3. 064821|O,-3.064821,0.,0.|O,0.,0.,-3.064821||Version=EM64W-G09RevD.01|S tate=1-A1G|HF=-766.3677063|RMSD=1.556e-010|RMSF=6.333e-005|ZeroPoint=0 .0508095|Thermal=0.0648384|Dipole=0.,0.,0.|DipoleDeriv=-2.5440876,0.,0 .,0.,-2.5440876,0.,0.,0.,-2.5440876,0.4256163,0.,0.,0.,0.4256163,0.,0. ,0.,2.7406376,0.4256163,0.,0.,0.,2.7406376,0.,0.,0.,0.4256163,2.740637 6,0.,0.,0.,0.4256163,0.,0.,0.,0.4256163,0.4256163,0.,0.,0.,0.4256163,0 .,0.,0.,2.7406376,0.4256163,0.,0.,0.,2.7406376,0.,0.,0.,0.4256163,2.74 06376,0.,0.,0.,0.4256163,0.,0.,0.,0.4256163,-0.1891368,0.,0.,0.,-1.941 5528,0.,0.,0.,-0.1891367,-1.9415528,0.,0.,0.,-0.1891368,0.,0.,0.,-0.18 91367,-0.1891368,0.,0.,0.,-1.9415528,0.,0.,0.,-0.1891367,-0.1891368,0. ,0.,0.,-0.1891367,0.,0.,0.,-1.9415528,-1.9415528,0.,0.,0.,-0.1891368,0 .,0.,0.,-0.1891367,-0.1891368,0.,0.,0.,-0.1891367,0.,0.,0.,-1.9415528| Polar=108.9987605,0.,108.9987605,0.,0.,108.9987605|PG=OH [O(Cr1),3C4(O 1C1.C1O1)]|NImag=0||0.43133670,0.,0.43133670,0.,0.,0.43133670,-0.08190 452,0.,0.,0.10627996,0.,-0.08190452,0.,0.,0.10627995,0.,0.,-0.05043768 ,0.,0.,1.20629594,-0.08190452,0.,0.,0.00705624,0.,0.,0.10627996,0.,-0. 05043768,0.,0.,-0.00353864,0.01863848,0.,1.20629594,0.,0.,-0.08190452, 0.,0.02000688,-0.00353864,0.,0.,0.10627995,-0.05043768,0.,0.,-0.003538 64,0.,0.01863847,-0.00353864,0.01863848,0.,1.20629594,0.,-0.08190452,0 .,0.,0.00705624,0.,0.02000688,-0.00353864,0.,0.,0.10627995,0.,0.,-0.08 190452,0.02000688,0.,-0.00353864,0.,0.,0.00705624,0.,0.,0.10627996,-0. 08190452,0.,0.,0.02113121,0.,0.,0.00705624,0.,0.,-0.00353864,0.,-0.020 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04,0.,0.00015504,0.,0.,0.,0.,-0.00015504,0.,-0.00015504,0.,-0.00015504 ,0.,0.,0.,0.00004505,0.,-0.00004505,0.,0.,0.,-0.00004505,0.,0.,0.,-0.0 0004505,0.00004505,0.,0.,0.,0.,0.00004505|||@ Make no judgements where you have no compassion. -- Anne McCaffrey Job cpu time: 0 days 0 hours 1 minutes 17.0 seconds. File lengths (MBytes): RWF= 48 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri May 17 10:54:20 2019.