Entering Gaussian System, Link 0=g03 Initial command: /usr/local/?????/g03/l1.exe /scr/Gau-21287.inp -scrdir=/scr/ Entering Link 1 = /usr/local/?????/g03/l1.exe PID= 21288. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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 DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA 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 subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- 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 03, Revision B.05, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************** Gaussian 03: x86-Linux-G03RevB.05 8-Nov-2003 16-Feb-2005 ********************************************** %mem=16mw %nprocl=1 Will use up to 1 processors via Linda. %chk=c6h6.HF.chk -------------------------------------------------- #p B3LYP/6-31G* pop=NBO gfprint gfinput IOp(6/7=3) -------------------------------------------------- 1/38=1/1; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=110,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,32=1,38=5/2; 6/7=3,8=2,9=2,10=2,28=1/1,7; 99/5=1,9=1/99; Leave Link 1 at Wed Feb 16 21:47:23 2005, MaxMem= 16777216 cpu: 0.1 (Enter /usr/local/?????/g03/l101.exe) --------------------- C6H6 B3LYP/6-31G*+NBO --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 r01 C 1 r02 2 a02 C 2 r03 1 a03 3 d03 0 C 4 r04 2 a04 1 d04 0 C 5 r05 4 a05 2 d05 0 H 1 r06 2 a06 4 d06 0 H 5 r07 4 a07 2 d07 0 H 2 r08 1 a08 3 d08 0 H 3 r09 1 a09 2 d09 0 H 4 r10 5 a10 6 d10 0 H 6 r11 5 a11 4 d11 0 Variables: r01 1.395 r02 1.395 r03 1.395 r04 1.395 r05 1.395 r06 1.085 r07 1.085 r08 1.085 r09 1.085 r10 1.085 r11 1.085 a02 120. a03 120. a04 120. a05 120. a06 120. a07 120. a08 120. a09 120. a10 120. a11 120. d03 0. d04 0. d05 0. d06 180. d07 180. d08 180. d09 180. d10 180. d11 180. Isotopes and Nuclear Properties: Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 12 12 12 12 12 1 1 1 1 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 IAtSpn= 0 0 0 0 0 0 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtGFac= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 Atom 11 12 IAtWgt= 1 1 AtmWgt= 1.0078250 1.0078250 IAtSpn= 1 1 AtZEff= 0.0000000 0.0000000 AtQMom= 0.0000000 0.0000000 AtGFac= 2.7928460 2.7928460 Leave Link 101 at Wed Feb 16 21:47:24 2005, MaxMem= 16777216 cpu: 0.1 (Enter /usr/local/?????/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.395000 3 6 0 1.208105 0.000000 -0.697500 4 6 0 1.208105 0.000000 2.092500 5 6 0 2.416211 0.000000 1.395000 6 6 0 2.416211 0.000000 0.000000 7 1 0 -0.939638 0.000000 -0.542500 8 1 0 3.355848 0.000000 1.937500 9 1 0 -0.939638 0.000000 1.937500 10 1 0 1.208105 0.000000 -1.782500 11 1 0 1.208105 0.000000 3.177500 12 1 0 3.355848 0.000000 -0.542500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395000 0.000000 3 C 1.395000 2.416211 0.000000 4 C 2.416211 1.395000 2.790000 0.000000 5 C 2.790000 2.416211 2.416211 1.395000 0.000000 6 C 2.416211 2.790000 1.395000 2.416211 1.395000 7 H 1.085000 2.153329 2.153329 3.399415 3.875000 8 H 3.875000 3.399415 3.399415 2.153329 1.085000 9 H 2.153329 1.085000 3.399415 2.153329 3.399415 10 H 2.153329 3.399415 1.085000 3.875000 3.399415 11 H 3.399415 2.153329 3.875000 1.085000 2.153329 12 H 3.399415 3.875000 2.153329 3.399415 2.153329 6 7 8 9 10 6 C 0.000000 7 H 3.399415 0.000000 8 H 2.153329 4.960000 0.000000 9 H 3.875000 2.480000 4.295486 0.000000 10 H 2.153329 2.480000 4.295486 4.295486 0.000000 11 H 3.399415 4.295486 2.480000 2.480000 4.960000 12 H 1.085000 4.295486 2.480000 4.960000 2.480000 11 12 11 H 0.000000 12 H 4.295486 0.000000 Stoichiometry C6H6 Framework group D6H[3C2'(HC.CH)] Deg. of freedom 2 Full point group D6H NOp 24 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.395000 0.000000 2 6 0 1.208105 0.697500 0.000000 3 6 0 -1.208105 0.697500 0.000000 4 6 0 1.208105 -0.697500 0.000000 5 6 0 0.000000 -1.395000 0.000000 6 6 0 -1.208105 -0.697500 0.000000 7 1 0 0.000000 2.480000 0.000000 8 1 0 0.000000 -2.480000 0.000000 9 1 0 2.147743 1.240000 0.000000 10 1 0 -2.147743 1.240000 0.000000 11 1 0 2.147743 -1.240000 0.000000 12 1 0 -2.147743 -1.240000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7006752 5.7006752 2.8503376 Leave Link 202 at Wed Feb 16 21:47:24 2005, MaxMem= 16777216 cpu: 0.0 (Enter /usr/local/?????/g03/l301.exe) Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input: 1 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 **** 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 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 0.000000000000 2.636167956820 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 Atom C1 Shell 2 SP 3 bf 2 - 5 0.000000000000 2.636167956820 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 Atom C1 Shell 3 SP 1 bf 6 - 9 0.000000000000 2.636167956820 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 0.000000000000 2.636167956820 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.282988419249 1.318083978410 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 Atom C2 Shell 6 SP 3 bf 17 - 20 2.282988419249 1.318083978410 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 Atom C2 Shell 7 SP 1 bf 21 - 24 2.282988419249 1.318083978410 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.282988419249 1.318083978410 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.282988419249 1.318083978410 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 Atom C3 Shell 10 SP 3 bf 32 - 35 -2.282988419249 1.318083978410 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 Atom C3 Shell 11 SP 1 bf 36 - 39 -2.282988419249 1.318083978410 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.282988419249 1.318083978410 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 2.282988419249 -1.318083978410 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 Atom C4 Shell 14 SP 3 bf 47 - 50 2.282988419249 -1.318083978410 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 Atom C4 Shell 15 SP 1 bf 51 - 54 2.282988419249 -1.318083978410 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 2.282988419249 -1.318083978410 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 0.000000000000 -2.636167956820 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 Atom C5 Shell 18 SP 3 bf 62 - 65 0.000000000000 -2.636167956820 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 Atom C5 Shell 19 SP 1 bf 66 - 69 0.000000000000 -2.636167956820 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 0.000000000000 -2.636167956820 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -2.282988419249 -1.318083978410 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 Atom C6 Shell 22 SP 3 bf 77 - 80 -2.282988419249 -1.318083978410 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 Atom C6 Shell 23 SP 1 bf 81 - 84 -2.282988419249 -1.318083978410 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -2.282988419249 -1.318083978410 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 0.000000000000 4.686520812125 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 0.000000000000 4.686520812125 0.000000000000 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 0.000000000000 -4.686520812125 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 0.000000000000 -4.686520812125 0.000000000000 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 4.058646078664 2.343260406062 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 4.058646078664 2.343260406062 0.000000000000 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -4.058646078664 2.343260406062 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -4.058646078664 2.343260406062 0.000000000000 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 4.058646078664 -2.343260406062 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 4.058646078664 -2.343260406062 0.000000000000 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -4.058646078664 -2.343260406062 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -4.058646078664 -2.343260406062 0.000000000000 0.1612777588D+00 0.1000000000D+01 There are 23 symmetry adapted basis functions of AG symmetry. There are 16 symmetry adapted basis functions of B1G symmetry. There are 5 symmetry adapted basis functions of B2G symmetry. There are 7 symmetry adapted basis functions of B3G symmetry. There are 5 symmetry adapted basis functions of AU symmetry. There are 7 symmetry adapted basis functions of B1U symmetry. There are 23 symmetry adapted basis functions of B2U symmetry. There are 16 symmetry adapted basis functions of B3U symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.4434094451 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 12 NActive= 12 NUniq= 2 SFac= 5.66D+00 NAtFMM= 60 Big=F Leave Link 301 at Wed Feb 16 21:47:24 2005, MaxMem= 16777216 cpu: 0.0 (Enter /usr/local/?????/g03/linda-exe/l302.exel) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 102 RedAO= T NBF= 23 16 5 7 5 7 23 16 NBsUse= 102 1.00D-06 NBFU= 23 16 5 7 5 7 23 16 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 744 NPtTot= 93780 NUsed= 97153 NTot= 97169 NSgBfM= 102 102 102 102. Leave Link 302 at Wed Feb 16 21:47:25 2005, MaxMem= 16777216 cpu: 0.3 (Enter /usr/local/?????/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 16 21:47:25 2005, MaxMem= 16777216 cpu: 0.0 (Enter /usr/local/?????/g03/l401.exe) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -232.371192515106 Initial guess orbital symmetries: Occupied (A1G) (E1U) (E1U) (E2G) (E2G) (B1U) (A1G) (E1U) (E1U) (E2G) (E2G) (A1G) (B2U) (B1U) (E1U) (E1U) (A2U) (E2G) (E2G) (E1G) (E1G) Virtual (E2U) (E2U) (B2G) (A1G) (E1U) (E1U) (E2G) (E2G) (B1U) (E2G) (E2G) (E1U) (E1U) (B2U) (B1U) (A2G) (A2U) (A1G) (E2G) (E2G) (E1G) (E1G) (A1G) (E1U) (E1U) (E2U) (E2U) (B2G) (B1U) (E2G) (E2G) (E1U) (E1U) (A1G) (E1U) (E1U) (A2G) (E2G) (E2G) (E1U) (E1U) (B1G) (B1U) (A2U) (E2U) (E2U) (E2G) (E2G) (E1G) (E1G) (A1G) (B2U) (A1G) (B1U) (E1U) (E1U) (E2G) (E2G) (E2U) (E2U) (E1U) (E1U) (E1G) (E1G) (B2G) (E2G) (E2G) (A1U) (E2G) (E2G) (E1U) (E1U) (B1U) (A2G) (B1U) (A1G) (E1U) (E1U) (E2G) (E2G) (B1U) The electronic state of the initial guess is 1-A1G. Leave Link 401 at Wed Feb 16 21:47:25 2005, MaxMem= 16777216 cpu: 0.1 (Enter /usr/local/?????/g03/linda-exe/l502.exel) Warning! Cutoffs for single-point calculations used. Closed shell SCF: Requested convergence on RMS density matrix=1.00D-04 within 128 cycles. Requested convergence on MAX density matrix=1.00D-02. Requested convergence on energy=5.00D-05. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 97152 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 14920460. IEnd= 149756 IEndB= 149756 NGot= 16777216 MDV= 2854962 LenX= 2854962 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -232.036274860222 DIIS: error= 4.17D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -232.036274860222 IErMin= 1 ErrMin= 4.17D-02 ErrMax= 4.17D-02 EMaxC= 1.00D-01 BMatC= 1.82D-01 BMatP= 1.82D-01 IDIUse=3 WtCom= 5.83D-01 WtEn= 4.17D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.247 Goal= None Shift= 0.000 GapD= 0.247 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=9.96D-03 MaxDP=1.39D-01 OVMax= 1.86D-01 Cycle 2 Pass 1 IDiag 1: E= -232.135818171071 Delta-E= -0.099543310849 Rises=F Damp=T DIIS: error= 6.31D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -232.135818171071 IErMin= 2 ErrMin= 6.31D-03 ErrMax= 6.31D-03 EMaxC= 1.00D-01 BMatC= 5.71D-03 BMatP= 1.82D-01 IDIUse=3 WtCom= 9.37D-01 WtEn= 6.31D-02 Coeff-Com: 0.252D-01 0.975D+00 Coeff-En: 0.376D-01 0.962D+00 Coeff: 0.260D-01 0.974D+00 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=2.06D-03 MaxDP=2.59D-02 DE=-9.95D-02 OVMax= 1.09D-01 Cycle 3 Pass 1 IDiag 1: E= -232.247702172439 Delta-E= -0.111884001368 Rises=F Damp=F DIIS: error= 4.59D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -232.247702172439 IErMin= 3 ErrMin= 4.59D-03 ErrMax= 4.59D-03 EMaxC= 1.00D-01 BMatC= 1.06D-03 BMatP= 5.71D-03 IDIUse=3 WtCom= 9.54D-01 WtEn= 4.59D-02 Coeff-Com: -0.226D-01 0.261D+00 0.762D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.215D-01 0.249D+00 0.773D+00 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=4.26D-04 MaxDP=3.36D-03 DE=-1.12D-01 OVMax= 7.30D-03 Cycle 4 Pass 1 IDiag 1: E= -232.248637557787 Delta-E= -0.000935385348 Rises=F Damp=F DIIS: error= 4.09D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -232.248637557787 IErMin= 4 ErrMin= 4.09D-04 ErrMax= 4.09D-04 EMaxC= 1.00D-01 BMatC= 1.81D-05 BMatP= 1.06D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.09D-03 Coeff-Com: -0.584D-02 0.831D-02 0.130D+00 0.868D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.582D-02 0.828D-02 0.129D+00 0.868D+00 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=4.44D-05 MaxDP=2.95D-04 DE=-9.35D-04 OVMax= 8.05D-04 Cycle 5 Pass 1 IDiag 1: E= -232.248655069510 Delta-E= -0.000017511723 Rises=F Damp=F DIIS: error= 1.68D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -232.248655069510 IErMin= 5 ErrMin= 1.68D-05 ErrMax= 1.68D-05 EMaxC= 1.00D-01 BMatC= 2.72D-08 BMatP= 1.81D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D-03-0.100D-02 0.274D-02 0.511D-01 0.947D+00 Coeff: -0.105D-03-0.100D-02 0.274D-02 0.511D-01 0.947D+00 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=3.48D-06 MaxDP=3.83D-05 DE=-1.75D-05 OVMax= 5.06D-05 SCF Done: E(RB+HF-LYP) = -232.248655070 A.U. after 5 cycles Convg = 0.3481D-05 -V/T = 2.0099 S**2 = 0.0000 KE= 2.299664493190D+02 PE=-9.442563588951D+02 EE= 2.785978450615D+02 Leave Link 502 at Wed Feb 16 21:47:28 2005, MaxMem= 16777216 cpu: 2.8 (Enter /usr/local/?????/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1G) (E1U) (E1U) (E2G) (E2G) (B1U) (A1G) (E1U) (E1U) (E2G) (E2G) (A1G) (B1U) (B2U) (E1U) (E1U) (A2U) (E2G) (E2G) (E1G) (E1G) Virtual (E2U) (E2U) (A1G) (E1U) (E1U) (B2G) (E2G) (E2G) (B1U) (E2G) (E2G) (E1U) (E1U) (B2U) (A2U) (A1G) (B1U) (A2G) (A1G) (E1G) (E1G) (E2G) (E2G) (E1U) (E1U) (E2U) (E2U) (B2G) (E2G) (E2G) (B1U) (E1U) (E1U) (E1U) (E1U) (A1G) (A2G) (E2G) (E2G) (E1U) (E1U) (B1U) (B1G) (A2U) (E2G) (E2G) (E2U) (E2U) (E1G) (E1G) (A1G) (B2U) (A1G) (B1U) (E1U) (E1U) (E2G) (E2G) (E2U) (E2U) (E1U) (E1U) (E1G) (E1G) (B2G) (E2G) (E2G) (A1U) (E2G) (E2G) (E1U) (E1U) (B1U) (A2G) (B1U) (A1G) (E1U) (E1U) (E2G) (E2G) (B1U) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -10.18705 -10.18678 -10.18678 -10.18622 -10.18622 Alpha occ. eigenvalues -- -10.18595 -0.84711 -0.74029 -0.74029 -0.59787 Alpha occ. eigenvalues -- -0.59787 -0.51930 -0.45946 -0.43846 -0.41756 Alpha occ. eigenvalues -- -0.41756 -0.35985 -0.34032 -0.34032 -0.24643 Alpha occ. eigenvalues -- -0.24643 Alpha virt. eigenvalues -- 0.00402 0.00402 0.09127 0.14524 0.14524 Alpha virt. eigenvalues -- 0.16481 0.18255 0.18255 0.19120 0.30347 Alpha virt. eigenvalues -- 0.30347 0.32002 0.32002 0.47450 0.52733 Alpha virt. eigenvalues -- 0.55023 0.55111 0.56550 0.59243 0.60189 Alpha virt. eigenvalues -- 0.60189 0.60301 0.60301 0.62723 0.62723 Alpha virt. eigenvalues -- 0.66778 0.66778 0.74531 0.84131 0.84131 Alpha virt. eigenvalues -- 0.84263 0.86583 0.86583 0.93976 0.93976 Alpha virt. eigenvalues -- 0.94175 0.95947 1.08296 1.08296 1.14351 Alpha virt. eigenvalues -- 1.14351 1.20258 1.26198 1.39554 1.43810 Alpha virt. eigenvalues -- 1.43810 1.48756 1.48756 1.51553 1.51553 Alpha virt. eigenvalues -- 1.75752 1.79128 1.85952 1.89856 1.97656 Alpha virt. eigenvalues -- 1.97656 2.06881 2.06881 2.15281 2.15281 Alpha virt. eigenvalues -- 2.15688 2.15688 2.31118 2.31118 2.32373 Alpha virt. eigenvalues -- 2.54741 2.54741 2.66017 2.70976 2.70976 Alpha virt. eigenvalues -- 2.72375 2.72375 2.76174 3.01887 3.41649 Alpha virt. eigenvalues -- 4.08748 4.11864 4.11864 4.33115 4.33115 Alpha virt. eigenvalues -- 4.66781 Molecular Orbital Coefficients 1 2 3 4 5 (A1G)--O (E1U)--O (E1U)--O (E2G)--O (E2G)--O EIGENVALUES -- -10.18705 -10.18678 -10.18678 -10.18622 -10.18622 1 1 C 1S 0.40513 0.57307 0.00000 0.00000 0.57329 2 2S 0.01977 0.02844 0.00000 0.00000 0.02891 3 2PX 0.00000 0.00000 -0.00030 -0.00023 0.00000 4 2PY 0.00013 -0.00004 0.00000 0.00000 -0.00026 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00256 -0.00587 0.00000 0.00000 -0.01151 7 3PX 0.00000 0.00000 0.00155 0.00146 0.00000 8 3PY -0.00036 0.00037 0.00000 0.00000 0.00241 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00403 -0.00556 0.00000 0.00000 -0.00504 11 4YY -0.00394 -0.00553 0.00000 0.00000 -0.00527 12 4ZZ -0.00407 -0.00559 0.00000 0.00000 -0.00545 13 4XY 0.00000 0.00000 0.00004 0.00012 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.40513 0.28654 0.49630 0.49649 -0.28665 17 2S 0.01977 0.01422 0.02463 0.02503 -0.01445 18 2PX 0.00011 0.00011 -0.00010 -0.00013 0.00021 19 2PY 0.00006 -0.00023 0.00011 -0.00021 -0.00011 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00256 -0.00294 -0.00509 -0.00996 0.00575 22 3PX -0.00031 -0.00051 0.00066 0.00144 -0.00168 23 3PY -0.00018 0.00125 -0.00051 0.00168 0.00049 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00396 -0.00279 -0.00478 -0.00456 0.00253 26 4YY -0.00401 -0.00275 -0.00482 -0.00437 0.00263 27 4ZZ -0.00407 -0.00279 -0.00484 -0.00472 0.00273 28 4XY 0.00005 0.00003 0.00000 -0.00007 0.00011 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.40513 0.28654 -0.49630 -0.49649 -0.28665 32 2S 0.01977 0.01422 -0.02463 -0.02503 -0.01445 33 2PX -0.00011 -0.00011 -0.00010 -0.00013 -0.00021 34 2PY 0.00006 -0.00023 -0.00011 0.00021 -0.00011 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00256 -0.00294 0.00509 0.00996 0.00575 37 3PX 0.00031 0.00051 0.00066 0.00144 0.00168 38 3PY -0.00018 0.00125 0.00051 -0.00168 0.00049 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00396 -0.00279 0.00478 0.00456 0.00253 41 4YY -0.00401 -0.00275 0.00482 0.00437 0.00263 42 4ZZ -0.00407 -0.00279 0.00484 0.00472 0.00273 43 4XY -0.00005 -0.00003 0.00000 -0.00007 -0.00011 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.40513 -0.28654 0.49630 -0.49649 -0.28665 47 2S 0.01977 -0.01422 0.02463 -0.02503 -0.01445 48 2PX 0.00011 -0.00011 -0.00010 0.00013 0.00021 49 2PY -0.00006 -0.00023 -0.00011 -0.00021 0.00011 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00256 0.00294 -0.00509 0.00996 0.00575 52 3PX -0.00031 0.00051 0.00066 -0.00144 -0.00168 53 3PY 0.00018 0.00125 0.00051 0.00168 -0.00049 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00396 0.00279 -0.00478 0.00456 0.00253 56 4YY -0.00401 0.00275 -0.00482 0.00437 0.00263 57 4ZZ -0.00407 0.00279 -0.00484 0.00472 0.00273 58 4XY -0.00005 0.00003 0.00000 -0.00007 -0.00011 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.40513 -0.57307 0.00000 0.00000 0.57329 62 2S 0.01977 -0.02844 0.00000 0.00000 0.02891 63 2PX 0.00000 0.00000 -0.00030 0.00023 0.00000 64 2PY -0.00013 -0.00004 0.00000 0.00000 0.00026 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00256 0.00587 0.00000 0.00000 -0.01151 67 3PX 0.00000 0.00000 0.00155 -0.00146 0.00000 68 3PY 0.00036 0.00037 0.00000 0.00000 -0.00241 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00403 0.00556 0.00000 0.00000 -0.00504 71 4YY -0.00394 0.00553 0.00000 0.00000 -0.00527 72 4ZZ -0.00407 0.00559 0.00000 0.00000 -0.00545 73 4XY 0.00000 0.00000 -0.00004 0.00012 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.40513 -0.28654 -0.49630 0.49649 -0.28665 77 2S 0.01977 -0.01422 -0.02463 0.02503 -0.01445 78 2PX -0.00011 0.00011 -0.00010 0.00013 -0.00021 79 2PY -0.00006 -0.00023 0.00011 0.00021 0.00011 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00256 0.00294 0.00509 -0.00996 0.00575 82 3PX 0.00031 -0.00051 0.00066 -0.00144 0.00168 83 3PY 0.00018 0.00125 -0.00051 -0.00168 -0.00049 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.00396 0.00279 0.00478 -0.00456 0.00253 86 4YY -0.00401 0.00275 0.00482 -0.00437 0.00263 87 4ZZ -0.00407 0.00279 0.00484 -0.00472 0.00273 88 4XY 0.00005 -0.00003 0.00000 -0.00007 0.00011 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.00019 -0.00025 0.00000 0.00000 -0.00022 92 2S 0.00091 0.00093 0.00000 0.00000 0.00066 93 8 H 1S -0.00019 0.00025 0.00000 0.00000 -0.00022 94 2S 0.00091 -0.00093 0.00000 0.00000 0.00066 95 9 H 1S -0.00019 -0.00012 -0.00021 -0.00019 0.00011 96 2S 0.00091 0.00046 0.00080 0.00057 -0.00033 97 10 H 1S -0.00019 -0.00012 0.00021 0.00019 0.00011 98 2S 0.00091 0.00046 -0.00080 -0.00057 -0.00033 99 11 H 1S -0.00019 0.00012 -0.00021 0.00019 0.00011 100 2S 0.00091 -0.00046 0.00080 -0.00057 -0.00033 101 12 H 1S -0.00019 0.00012 0.00021 -0.00019 0.00011 102 2S 0.00091 -0.00046 -0.00080 0.00057 -0.00033 6 7 8 9 10 (B1U)--O (A1G)--O (E1U)--O (E1U)--O (E2G)--O EIGENVALUES -- -10.18595 -0.84711 -0.74029 -0.74029 -0.59787 1 1 C 1S 0.40556 -0.09414 0.00000 -0.13084 -0.10250 2 2S 0.02107 0.17965 0.00000 0.25817 0.21199 3 2PX 0.00000 0.00000 0.11501 0.00000 0.00000 4 2PY -0.00027 -0.06050 0.00000 -0.02148 0.07095 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.02043 0.11377 0.00000 0.19260 0.16010 7 3PX 0.00000 0.00000 0.01826 0.00000 0.00000 8 3PY 0.00850 -0.00718 0.00000 0.00996 0.05746 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00333 0.00302 0.00000 0.00256 -0.00734 11 4YY -0.00353 0.00302 0.00000 0.00122 0.00330 12 4ZZ -0.00364 -0.01073 0.00000 -0.01273 -0.00817 13 4XY 0.00000 0.00000 -0.01068 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.40556 -0.09414 -0.11331 -0.06542 0.05125 17 2S -0.02107 0.17965 0.22358 0.12908 -0.10600 18 2PX 0.00023 -0.05239 0.01264 -0.05910 -0.11949 19 2PY 0.00014 -0.03025 -0.05910 0.08089 0.13601 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.02043 0.11377 0.16680 0.09630 -0.08005 22 3PX -0.00736 -0.00622 0.01204 -0.00359 -0.04823 23 3PY -0.00425 -0.00359 -0.00359 0.01619 0.02608 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00348 0.00302 -0.00266 0.00772 0.00567 26 4YY 0.00338 0.00302 0.00593 -0.00583 -0.00365 27 4ZZ 0.00364 -0.01073 -0.01103 -0.00637 0.00408 28 4XY 0.00010 0.00000 0.00209 -0.00496 -0.00665 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S -0.40556 -0.09414 0.11331 -0.06542 0.05125 32 2S -0.02107 0.17965 -0.22358 0.12908 -0.10600 33 2PX -0.00023 0.05239 0.01264 0.05910 0.11949 34 2PY 0.00014 -0.03025 0.05910 0.08089 0.13601 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.02043 0.11377 -0.16680 0.09630 -0.08005 37 3PX 0.00736 0.00622 0.01204 0.00359 0.04823 38 3PY -0.00425 -0.00359 0.00359 0.01619 0.02608 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00348 0.00302 0.00266 0.00772 0.00567 41 4YY 0.00338 0.00302 -0.00593 -0.00583 -0.00365 42 4ZZ 0.00364 -0.01073 0.01103 -0.00637 0.00408 43 4XY -0.00010 0.00000 0.00209 0.00496 0.00665 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.40556 -0.09414 -0.11331 0.06542 0.05125 47 2S 0.02107 0.17965 0.22358 -0.12908 -0.10600 48 2PX -0.00023 -0.05239 0.01264 0.05910 -0.11949 49 2PY 0.00014 0.03025 0.05910 0.08089 -0.13601 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.02043 0.11377 0.16680 -0.09630 -0.08005 52 3PX 0.00736 -0.00622 0.01204 0.00359 -0.04823 53 3PY -0.00425 0.00359 0.00359 0.01619 -0.02608 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00348 0.00302 -0.00266 -0.00772 0.00567 56 4YY -0.00338 0.00302 0.00593 0.00583 -0.00365 57 4ZZ -0.00364 -0.01073 -0.01103 0.00637 0.00408 58 4XY 0.00010 0.00000 -0.00209 -0.00496 0.00665 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S -0.40556 -0.09414 0.00000 0.13084 -0.10250 62 2S -0.02107 0.17965 0.00000 -0.25817 0.21199 63 2PX 0.00000 0.00000 0.11501 0.00000 0.00000 64 2PY -0.00027 0.06050 0.00000 -0.02148 -0.07095 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.02043 0.11377 0.00000 -0.19260 0.16010 67 3PX 0.00000 0.00000 0.01826 0.00000 0.00000 68 3PY 0.00850 0.00718 0.00000 0.00996 -0.05746 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00333 0.00302 0.00000 -0.00256 -0.00734 71 4YY 0.00353 0.00302 0.00000 -0.00122 0.00330 72 4ZZ 0.00364 -0.01073 0.00000 0.01273 -0.00817 73 4XY 0.00000 0.00000 0.01068 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.40556 -0.09414 0.11331 0.06542 0.05125 77 2S 0.02107 0.17965 -0.22358 -0.12908 -0.10600 78 2PX 0.00023 0.05239 0.01264 -0.05910 0.11949 79 2PY 0.00014 0.03025 -0.05910 0.08089 -0.13601 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.02043 0.11377 -0.16680 -0.09630 -0.08005 82 3PX -0.00736 0.00622 0.01204 -0.00359 0.04823 83 3PY -0.00425 0.00359 -0.00359 0.01619 -0.02608 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.00348 0.00302 0.00266 -0.00772 0.00567 86 4YY -0.00338 0.00302 -0.00593 0.00583 -0.00365 87 4ZZ -0.00364 -0.01073 0.01103 0.00637 0.00408 88 4XY -0.00010 0.00000 -0.00209 0.00496 -0.00665 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.00031 0.03561 0.00000 0.07847 0.11437 92 2S -0.00095 0.00417 0.00000 0.01432 0.03812 93 8 H 1S 0.00031 0.03561 0.00000 -0.07847 0.11437 94 2S 0.00095 0.00417 0.00000 -0.01432 0.03812 95 9 H 1S 0.00031 0.03561 0.06795 0.03923 -0.05719 96 2S 0.00095 0.00417 0.01240 0.00716 -0.01906 97 10 H 1S 0.00031 0.03561 -0.06795 0.03923 -0.05719 98 2S 0.00095 0.00417 -0.01240 0.00716 -0.01906 99 11 H 1S -0.00031 0.03561 0.06795 -0.03923 -0.05719 100 2S -0.00095 0.00417 0.01240 -0.00716 -0.01906 101 12 H 1S -0.00031 0.03561 -0.06795 -0.03923 -0.05719 102 2S -0.00095 0.00417 -0.01240 -0.00716 -0.01906 11 12 13 14 15 (E2G)--O (A1G)--O (B1U)--O (B2U)--O (E1U)--O EIGENVALUES -- -0.59787 -0.51930 -0.45946 -0.43846 -0.41756 1 1 C 1S 0.00000 -0.00859 -0.05921 0.00000 0.02378 2 2S 0.00000 0.01809 0.12140 0.00000 -0.05493 3 2PX 0.20500 0.00000 0.00000 0.27518 0.00000 4 2PY 0.00000 0.19908 0.13411 0.00000 0.30620 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.03090 0.16177 0.00000 -0.09523 7 3PX 0.05393 0.00000 0.00000 0.09244 0.00000 8 3PY 0.00000 0.06814 0.03832 0.00000 0.09460 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00350 -0.01569 0.00000 -0.00312 11 4YY 0.00000 0.00032 0.01266 0.00000 0.01164 12 4ZZ 0.00000 -0.00014 -0.00470 0.00000 0.00072 13 4XY -0.00922 0.00000 0.00000 -0.00382 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.08876 -0.00859 0.05921 0.00000 0.01189 17 2S 0.18359 0.01809 -0.12140 0.00000 -0.02747 18 2PX 0.00196 0.17241 -0.11614 -0.13759 0.17000 19 2PY 0.11949 0.09954 -0.06706 0.23832 0.01174 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.13865 0.03090 -0.16177 0.00000 -0.04761 22 3PX 0.02961 0.05901 -0.03319 -0.04622 0.03229 23 3PY 0.04823 0.03407 -0.01916 0.08006 0.03867 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00401 0.00112 -0.00557 0.00287 -0.00482 26 4YY -0.00751 0.00271 0.00860 -0.00287 0.00908 27 4ZZ -0.00707 -0.00014 0.00470 0.00000 0.00036 28 4XY 0.00230 -0.00159 -0.01417 -0.00191 0.00955 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.08876 -0.00859 0.05921 0.00000 0.01189 32 2S -0.18359 0.01809 -0.12140 0.00000 -0.02747 33 2PX 0.00196 -0.17241 0.11614 -0.13759 -0.17000 34 2PY -0.11949 0.09954 -0.06706 -0.23832 0.01174 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.13865 0.03090 -0.16177 0.00000 -0.04761 37 3PX 0.02961 -0.05901 0.03319 -0.04622 -0.03229 38 3PY -0.04823 0.03407 -0.01916 -0.08006 0.03867 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00401 0.00112 -0.00557 -0.00287 -0.00482 41 4YY 0.00751 0.00271 0.00860 0.00287 0.00908 42 4ZZ 0.00707 -0.00014 0.00470 0.00000 0.00036 43 4XY 0.00230 0.00159 0.01417 -0.00191 -0.00955 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.08876 -0.00859 -0.05921 0.00000 -0.01189 47 2S -0.18359 0.01809 0.12140 0.00000 0.02747 48 2PX -0.00196 0.17241 0.11614 -0.13759 -0.17000 49 2PY 0.11949 -0.09954 -0.06706 -0.23832 0.01174 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.13865 0.03090 0.16177 0.00000 0.04761 52 3PX -0.02961 0.05901 0.03319 -0.04622 -0.03229 53 3PY 0.04823 -0.03407 -0.01916 -0.08006 0.03867 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00401 0.00112 0.00557 0.00287 0.00482 56 4YY 0.00751 0.00271 -0.00860 -0.00287 -0.00908 57 4ZZ 0.00707 -0.00014 -0.00470 0.00000 -0.00036 58 4XY 0.00230 0.00159 -0.01417 0.00191 0.00955 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 -0.00859 0.05921 0.00000 -0.02378 62 2S 0.00000 0.01809 -0.12140 0.00000 0.05493 63 2PX -0.20500 0.00000 0.00000 0.27518 0.00000 64 2PY 0.00000 -0.19908 0.13411 0.00000 0.30620 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00000 0.03090 -0.16177 0.00000 0.09523 67 3PX -0.05393 0.00000 0.00000 0.09244 0.00000 68 3PY 0.00000 -0.06814 0.03832 0.00000 0.09460 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00000 0.00350 0.01569 0.00000 0.00312 71 4YY 0.00000 0.00032 -0.01266 0.00000 -0.01164 72 4ZZ 0.00000 -0.00014 0.00470 0.00000 -0.00072 73 4XY -0.00922 0.00000 0.00000 0.00382 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S -0.08876 -0.00859 -0.05921 0.00000 -0.01189 77 2S 0.18359 0.01809 0.12140 0.00000 0.02747 78 2PX -0.00196 -0.17241 -0.11614 -0.13759 0.17000 79 2PY -0.11949 -0.09954 -0.06706 0.23832 0.01174 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.13865 0.03090 0.16177 0.00000 0.04761 82 3PX -0.02961 -0.05901 -0.03319 -0.04622 0.03229 83 3PY -0.04823 -0.03407 -0.01916 0.08006 0.03867 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00401 0.00112 0.00557 -0.00287 0.00482 86 4YY -0.00751 0.00271 -0.00860 0.00287 -0.00908 87 4ZZ -0.00707 -0.00014 -0.00470 0.00000 -0.00036 88 4XY 0.00230 -0.00159 0.01417 0.00191 -0.00955 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.10833 0.14079 0.00000 0.16622 92 2S 0.00000 0.06691 0.09810 0.00000 0.15772 93 8 H 1S 0.00000 0.10833 -0.14079 0.00000 -0.16622 94 2S 0.00000 0.06691 -0.09810 0.00000 -0.15772 95 9 H 1S 0.09905 0.10833 -0.14079 0.00000 0.08311 96 2S 0.03301 0.06691 -0.09810 0.00000 0.07886 97 10 H 1S -0.09905 0.10833 -0.14079 0.00000 0.08311 98 2S -0.03301 0.06691 -0.09810 0.00000 0.07886 99 11 H 1S -0.09905 0.10833 0.14079 0.00000 -0.08311 100 2S -0.03301 0.06691 0.09810 0.00000 -0.07886 101 12 H 1S 0.09905 0.10833 0.14079 0.00000 -0.08311 102 2S 0.03301 0.06691 0.09810 0.00000 -0.07886 16 17 18 19 20 (E1U)--O (A2U)--O (E2G)--O (E2G)--O (E1G)--O EIGENVALUES -- -0.41756 -0.35985 -0.34032 -0.34032 -0.24643 1 1 C 1S 0.00000 0.00000 0.00000 -0.00507 0.00000 2 2S 0.00000 0.00000 0.00000 0.02062 0.00000 3 2PX -0.08641 0.00000 0.26860 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 -0.22573 0.00000 5 2PZ 0.00000 0.22205 0.00000 0.00000 0.33988 6 3S 0.00000 0.00000 0.00000 -0.02557 0.00000 7 3PX 0.02003 0.00000 0.10527 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.03824 0.00000 9 3PZ 0.00000 0.12864 0.00000 0.00000 0.24387 10 4XX 0.00000 0.00000 0.00000 0.01469 0.00000 11 4YY 0.00000 0.00000 0.00000 -0.02350 0.00000 12 4ZZ 0.00000 0.00000 0.00000 0.00112 0.00000 13 4XY 0.01354 0.00000 -0.01158 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 -0.00958 0.00000 0.00000 -0.00491 16 2 C 1S 0.02060 0.00000 -0.00439 0.00253 0.00000 17 2S -0.04757 0.00000 0.01786 -0.01031 0.00000 18 2PX 0.20805 0.00000 -0.23645 -0.01856 0.00000 19 2PY 0.17000 0.00000 0.01856 0.25788 0.00000 20 2PZ 0.00000 0.22205 0.00000 0.00000 0.16994 21 3S -0.08247 0.00000 -0.02214 0.01278 0.00000 22 3PX 0.07596 0.00000 -0.05500 -0.02903 0.00000 23 3PY 0.03229 0.00000 0.02903 0.08852 0.00000 24 3PZ 0.00000 0.12864 0.00000 0.00000 0.12193 25 4XX 0.01196 0.00000 -0.00774 0.01449 0.00000 26 4YY -0.00458 0.00000 0.00011 -0.01009 0.00000 27 4ZZ 0.00062 0.00000 0.00097 -0.00056 0.00000 28 4XY 0.00300 0.00000 -0.01943 0.00453 0.00000 29 4XZ 0.00000 -0.00829 0.00000 0.00000 -0.01029 30 4YZ 0.00000 -0.00479 0.00000 0.00000 0.01291 31 3 C 1S -0.02060 0.00000 0.00439 0.00253 0.00000 32 2S 0.04757 0.00000 -0.01786 -0.01031 0.00000 33 2PX 0.20805 0.00000 -0.23645 0.01856 0.00000 34 2PY -0.17000 0.00000 -0.01856 0.25788 0.00000 35 2PZ 0.00000 0.22205 0.00000 0.00000 0.16994 36 3S 0.08247 0.00000 0.02214 0.01278 0.00000 37 3PX 0.07596 0.00000 -0.05500 0.02903 0.00000 38 3PY -0.03229 0.00000 -0.02903 0.08852 0.00000 39 3PZ 0.00000 0.12864 0.00000 0.00000 0.12193 40 4XX -0.01196 0.00000 0.00774 0.01449 0.00000 41 4YY 0.00458 0.00000 -0.00011 -0.01009 0.00000 42 4ZZ -0.00062 0.00000 -0.00097 -0.00056 0.00000 43 4XY 0.00300 0.00000 -0.01943 -0.00453 0.00000 44 4XZ 0.00000 0.00829 0.00000 0.00000 0.01029 45 4YZ 0.00000 -0.00479 0.00000 0.00000 0.01291 46 4 C 1S 0.02060 0.00000 0.00439 0.00253 0.00000 47 2S -0.04757 0.00000 -0.01786 -0.01031 0.00000 48 2PX 0.20805 0.00000 0.23645 -0.01856 0.00000 49 2PY -0.17000 0.00000 0.01856 -0.25788 0.00000 50 2PZ 0.00000 0.22205 0.00000 0.00000 -0.16994 51 3S -0.08247 0.00000 0.02214 0.01278 0.00000 52 3PX 0.07596 0.00000 0.05500 -0.02903 0.00000 53 3PY -0.03229 0.00000 0.02903 -0.08852 0.00000 54 3PZ 0.00000 0.12864 0.00000 0.00000 -0.12193 55 4XX 0.01196 0.00000 0.00774 0.01449 0.00000 56 4YY -0.00458 0.00000 -0.00011 -0.01009 0.00000 57 4ZZ 0.00062 0.00000 -0.00097 -0.00056 0.00000 58 4XY -0.00300 0.00000 -0.01943 -0.00453 0.00000 59 4XZ 0.00000 -0.00829 0.00000 0.00000 0.01029 60 4YZ 0.00000 0.00479 0.00000 0.00000 0.01291 61 5 C 1S 0.00000 0.00000 0.00000 -0.00507 0.00000 62 2S 0.00000 0.00000 0.00000 0.02062 0.00000 63 2PX -0.08641 0.00000 -0.26860 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.22573 0.00000 65 2PZ 0.00000 0.22205 0.00000 0.00000 -0.33988 66 3S 0.00000 0.00000 0.00000 -0.02557 0.00000 67 3PX 0.02003 0.00000 -0.10527 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.03824 0.00000 69 3PZ 0.00000 0.12864 0.00000 0.00000 -0.24387 70 4XX 0.00000 0.00000 0.00000 0.01469 0.00000 71 4YY 0.00000 0.00000 0.00000 -0.02350 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00112 0.00000 73 4XY -0.01354 0.00000 -0.01158 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00958 0.00000 0.00000 -0.00491 76 6 C 1S -0.02060 0.00000 -0.00439 0.00253 0.00000 77 2S 0.04757 0.00000 0.01786 -0.01031 0.00000 78 2PX 0.20805 0.00000 0.23645 0.01856 0.00000 79 2PY 0.17000 0.00000 -0.01856 -0.25788 0.00000 80 2PZ 0.00000 0.22205 0.00000 0.00000 -0.16994 81 3S 0.08247 0.00000 -0.02214 0.01278 0.00000 82 3PX 0.07596 0.00000 0.05500 0.02903 0.00000 83 3PY 0.03229 0.00000 -0.02903 -0.08852 0.00000 84 3PZ 0.00000 0.12864 0.00000 0.00000 -0.12193 85 4XX -0.01196 0.00000 -0.00774 0.01449 0.00000 86 4YY 0.00458 0.00000 0.00011 -0.01009 0.00000 87 4ZZ -0.00062 0.00000 0.00097 -0.00056 0.00000 88 4XY -0.00300 0.00000 -0.01943 0.00453 0.00000 89 4XZ 0.00000 0.00829 0.00000 0.00000 -0.01029 90 4YZ 0.00000 0.00479 0.00000 0.00000 0.01291 91 7 H 1S 0.00000 0.00000 0.00000 -0.17080 0.00000 92 2S 0.00000 0.00000 0.00000 -0.19547 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 -0.17080 0.00000 94 2S 0.00000 0.00000 0.00000 -0.19547 0.00000 95 9 H 1S 0.14395 0.00000 -0.14792 0.08540 0.00000 96 2S 0.13659 0.00000 -0.16928 0.09773 0.00000 97 10 H 1S -0.14395 0.00000 0.14792 0.08540 0.00000 98 2S -0.13659 0.00000 0.16928 0.09773 0.00000 99 11 H 1S 0.14395 0.00000 0.14792 0.08540 0.00000 100 2S 0.13659 0.00000 0.16928 0.09773 0.00000 101 12 H 1S -0.14395 0.00000 -0.14792 0.08540 0.00000 102 2S -0.13659 0.00000 -0.16928 0.09773 0.00000 21 22 23 24 25 (E1G)--O (E2U)--V (E2U)--V (A1G)--V (E1U)--V EIGENVALUES -- -0.24643 0.00402 0.00402 0.09127 0.14524 1 1 C 1S 0.00000 0.00000 0.00000 0.03924 0.00000 2 2S 0.00000 0.00000 0.00000 -0.06783 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.02635 4 2PY 0.00000 0.00000 0.00000 -0.12628 0.00000 5 2PZ 0.00000 0.00000 0.36464 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 -0.51420 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.21816 8 3PY 0.00000 0.00000 0.00000 -0.28204 0.00000 9 3PZ 0.00000 0.00000 0.48580 0.00000 0.00000 10 4XX 0.00000 0.00000 0.00000 -0.01219 0.00000 11 4YY 0.00000 0.00000 0.00000 0.01976 0.00000 12 4ZZ 0.00000 0.00000 0.00000 0.00013 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 -0.01232 14 4XZ 0.01885 0.03006 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.01095 0.00000 0.00000 16 2 C 1S 0.00000 0.00000 0.00000 0.03924 0.03350 17 2S 0.00000 0.00000 0.00000 -0.06783 -0.03310 18 2PX 0.00000 0.00000 0.00000 -0.10936 -0.19343 19 2PY 0.00000 0.00000 0.00000 -0.06314 -0.09646 20 2PZ 0.29434 0.31579 -0.18232 0.00000 0.00000 21 3S 0.00000 0.00000 0.00000 -0.51420 -0.84177 22 3PX 0.00000 0.00000 0.00000 -0.24425 -0.39925 23 3PY 0.00000 0.00000 0.00000 -0.14102 -0.35646 24 3PZ 0.21119 0.42071 -0.24290 0.00000 0.00000 25 4XX 0.00000 0.00000 0.00000 0.01177 -0.00063 26 4YY 0.00000 0.00000 0.00000 -0.00420 0.00062 27 4ZZ 0.00000 0.00000 0.00000 0.00013 0.00315 28 4XY 0.00000 0.00000 0.00000 0.01597 0.01107 29 4XZ 0.00103 0.00070 -0.01776 0.00000 0.00000 30 4YZ -0.01029 0.01776 0.01981 0.00000 0.00000 31 3 C 1S 0.00000 0.00000 0.00000 0.03924 -0.03350 32 2S 0.00000 0.00000 0.00000 -0.06783 0.03310 33 2PX 0.00000 0.00000 0.00000 0.10936 -0.19343 34 2PY 0.00000 0.00000 0.00000 -0.06314 0.09646 35 2PZ -0.29434 -0.31579 -0.18232 0.00000 0.00000 36 3S 0.00000 0.00000 0.00000 -0.51420 0.84177 37 3PX 0.00000 0.00000 0.00000 0.24425 -0.39925 38 3PY 0.00000 0.00000 0.00000 -0.14102 0.35646 39 3PZ -0.21119 -0.42071 -0.24290 0.00000 0.00000 40 4XX 0.00000 0.00000 0.00000 0.01177 0.00063 41 4YY 0.00000 0.00000 0.00000 -0.00420 -0.00062 42 4ZZ 0.00000 0.00000 0.00000 0.00013 -0.00315 43 4XY 0.00000 0.00000 0.00000 -0.01597 0.01107 44 4XZ 0.00103 0.00070 0.01776 0.00000 0.00000 45 4YZ 0.01029 -0.01776 0.01981 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.03924 0.03350 47 2S 0.00000 0.00000 0.00000 -0.06783 -0.03310 48 2PX 0.00000 0.00000 0.00000 -0.10936 -0.19343 49 2PY 0.00000 0.00000 0.00000 0.06314 0.09646 50 2PZ 0.29434 -0.31579 -0.18232 0.00000 0.00000 51 3S 0.00000 0.00000 0.00000 -0.51420 -0.84177 52 3PX 0.00000 0.00000 0.00000 -0.24425 -0.39925 53 3PY 0.00000 0.00000 0.00000 0.14102 0.35646 54 3PZ 0.21119 -0.42071 -0.24290 0.00000 0.00000 55 4XX 0.00000 0.00000 0.00000 0.01177 -0.00063 56 4YY 0.00000 0.00000 0.00000 -0.00420 0.00062 57 4ZZ 0.00000 0.00000 0.00000 0.00013 0.00315 58 4XY 0.00000 0.00000 0.00000 -0.01597 -0.01107 59 4XZ 0.00103 -0.00070 -0.01776 0.00000 0.00000 60 4YZ 0.01029 0.01776 -0.01981 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.03924 0.00000 62 2S 0.00000 0.00000 0.00000 -0.06783 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 -0.02635 64 2PY 0.00000 0.00000 0.00000 0.12628 0.00000 65 2PZ 0.00000 0.00000 0.36464 0.00000 0.00000 66 3S 0.00000 0.00000 0.00000 -0.51420 0.00000 67 3PX 0.00000 0.00000 0.00000 0.00000 0.21816 68 3PY 0.00000 0.00000 0.00000 0.28204 0.00000 69 3PZ 0.00000 0.00000 0.48580 0.00000 0.00000 70 4XX 0.00000 0.00000 0.00000 -0.01219 0.00000 71 4YY 0.00000 0.00000 0.00000 0.01976 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00013 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.01232 74 4XZ 0.01885 -0.03006 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 -0.01095 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.03924 -0.03350 77 2S 0.00000 0.00000 0.00000 -0.06783 0.03310 78 2PX 0.00000 0.00000 0.00000 0.10936 -0.19343 79 2PY 0.00000 0.00000 0.00000 0.06314 -0.09646 80 2PZ -0.29434 0.31579 -0.18232 0.00000 0.00000 81 3S 0.00000 0.00000 0.00000 -0.51420 0.84177 82 3PX 0.00000 0.00000 0.00000 0.24425 -0.39925 83 3PY 0.00000 0.00000 0.00000 0.14102 -0.35646 84 3PZ -0.21119 0.42071 -0.24290 0.00000 0.00000 85 4XX 0.00000 0.00000 0.00000 0.01177 0.00063 86 4YY 0.00000 0.00000 0.00000 -0.00420 -0.00062 87 4ZZ 0.00000 0.00000 0.00000 0.00013 -0.00315 88 4XY 0.00000 0.00000 0.00000 0.01597 -0.01107 89 4XZ 0.00103 -0.00070 0.01776 0.00000 0.00000 90 4YZ -0.01029 -0.01776 -0.01981 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.05973 0.00000 92 2S 0.00000 0.00000 0.00000 0.73365 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.05973 0.00000 94 2S 0.00000 0.00000 0.00000 0.73365 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.05973 0.03866 96 2S 0.00000 0.00000 0.00000 0.73365 1.06642 97 10 H 1S 0.00000 0.00000 0.00000 0.05973 -0.03866 98 2S 0.00000 0.00000 0.00000 0.73365 -1.06642 99 11 H 1S 0.00000 0.00000 0.00000 0.05973 0.03866 100 2S 0.00000 0.00000 0.00000 0.73365 1.06642 101 12 H 1S 0.00000 0.00000 0.00000 0.05973 -0.03866 102 2S 0.00000 0.00000 0.00000 0.73365 -1.06642 26 27 28 29 30 (E1U)--V (B2G)--V (E2G)--V (E2G)--V (B1U)--V EIGENVALUES -- 0.14524 0.16481 0.18255 0.18255 0.19120 1 1 C 1S 0.03868 0.00000 0.00000 -0.08890 -0.05477 2 2S -0.03822 0.00000 0.00000 0.13253 0.15976 3 2PX 0.00000 0.00000 -0.08182 0.00000 0.00000 4 2PY -0.24912 0.00000 0.00000 0.12093 0.07727 5 2PZ 0.00000 0.29169 0.00000 0.00000 0.00000 6 3S -0.97199 0.00000 0.00000 1.58956 -0.22173 7 3PX 0.00000 0.00000 -0.43479 0.00000 0.00000 8 3PY -0.60506 0.00000 0.00000 0.54877 1.25746 9 3PZ 0.00000 0.54210 0.00000 0.00000 0.00000 10 4XX -0.00923 0.00000 0.00000 -0.01430 -0.01936 11 4YY 0.00922 0.00000 0.00000 0.00564 -0.00387 12 4ZZ 0.00364 0.00000 0.00000 -0.00319 0.00759 13 4XY 0.00000 0.00000 -0.01295 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.01695 0.00000 0.00000 0.00000 16 2 C 1S 0.01934 0.00000 -0.07699 0.04445 0.05477 17 2S -0.01911 0.00000 0.11477 -0.06626 -0.15976 18 2PX -0.09646 0.00000 0.11116 -0.01693 -0.06692 19 2PY -0.08204 0.00000 0.01693 -0.09160 -0.03863 20 2PZ 0.00000 -0.29169 0.00000 0.00000 0.00000 21 3S -0.48599 0.00000 1.37660 -0.79478 0.22173 22 3PX -0.35646 0.00000 0.52028 -0.04935 -1.08900 23 3PY 0.01235 0.00000 0.04935 -0.46329 -0.62873 24 3PZ 0.00000 -0.54210 0.00000 0.00000 0.00000 25 4XX 0.01030 0.00000 0.00542 0.00808 0.00774 26 4YY -0.01031 0.00000 -0.01292 -0.00375 0.01549 27 4ZZ 0.00182 0.00000 -0.00276 0.00160 -0.00759 28 4XY -0.00072 0.00000 0.00540 -0.01059 -0.00774 29 4XZ 0.00000 -0.01468 0.00000 0.00000 0.00000 30 4YZ 0.00000 -0.00848 0.00000 0.00000 0.00000 31 3 C 1S 0.01934 0.00000 0.07699 0.04445 0.05477 32 2S -0.01911 0.00000 -0.11477 -0.06626 -0.15976 33 2PX 0.09646 0.00000 0.11116 0.01693 0.06692 34 2PY -0.08204 0.00000 -0.01693 -0.09160 -0.03863 35 2PZ 0.00000 -0.29169 0.00000 0.00000 0.00000 36 3S -0.48599 0.00000 -1.37660 -0.79478 0.22173 37 3PX 0.35646 0.00000 0.52028 0.04935 1.08900 38 3PY 0.01235 0.00000 -0.04935 -0.46329 -0.62873 39 3PZ 0.00000 -0.54210 0.00000 0.00000 0.00000 40 4XX 0.01030 0.00000 -0.00542 0.00808 0.00774 41 4YY -0.01031 0.00000 0.01292 -0.00375 0.01549 42 4ZZ 0.00182 0.00000 0.00276 0.00160 -0.00759 43 4XY 0.00072 0.00000 0.00540 0.01059 0.00774 44 4XZ 0.00000 0.01468 0.00000 0.00000 0.00000 45 4YZ 0.00000 -0.00848 0.00000 0.00000 0.00000 46 4 C 1S -0.01934 0.00000 0.07699 0.04445 -0.05477 47 2S 0.01911 0.00000 -0.11477 -0.06626 0.15976 48 2PX 0.09646 0.00000 -0.11116 -0.01693 0.06692 49 2PY -0.08204 0.00000 0.01693 0.09160 -0.03863 50 2PZ 0.00000 0.29169 0.00000 0.00000 0.00000 51 3S 0.48599 0.00000 -1.37660 -0.79478 -0.22173 52 3PX 0.35646 0.00000 -0.52028 -0.04935 1.08900 53 3PY 0.01235 0.00000 0.04935 0.46329 -0.62873 54 3PZ 0.00000 0.54210 0.00000 0.00000 0.00000 55 4XX -0.01030 0.00000 -0.00542 0.00808 -0.00774 56 4YY 0.01031 0.00000 0.01292 -0.00375 -0.01549 57 4ZZ -0.00182 0.00000 0.00276 0.00160 0.00759 58 4XY -0.00072 0.00000 0.00540 0.01059 -0.00774 59 4XZ 0.00000 0.01468 0.00000 0.00000 0.00000 60 4YZ 0.00000 -0.00848 0.00000 0.00000 0.00000 61 5 C 1S -0.03868 0.00000 0.00000 -0.08890 0.05477 62 2S 0.03822 0.00000 0.00000 0.13253 -0.15976 63 2PX 0.00000 0.00000 0.08182 0.00000 0.00000 64 2PY -0.24912 0.00000 0.00000 -0.12093 0.07727 65 2PZ 0.00000 -0.29169 0.00000 0.00000 0.00000 66 3S 0.97199 0.00000 0.00000 1.58956 0.22173 67 3PX 0.00000 0.00000 0.43479 0.00000 0.00000 68 3PY -0.60506 0.00000 0.00000 -0.54877 1.25746 69 3PZ 0.00000 -0.54210 0.00000 0.00000 0.00000 70 4XX 0.00923 0.00000 0.00000 -0.01430 0.01936 71 4YY -0.00922 0.00000 0.00000 0.00564 0.00387 72 4ZZ -0.00364 0.00000 0.00000 -0.00319 -0.00759 73 4XY 0.00000 0.00000 -0.01295 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.01695 0.00000 0.00000 0.00000 76 6 C 1S -0.01934 0.00000 -0.07699 0.04445 -0.05477 77 2S 0.01911 0.00000 0.11477 -0.06626 0.15976 78 2PX -0.09646 0.00000 -0.11116 0.01693 -0.06692 79 2PY -0.08204 0.00000 -0.01693 0.09160 -0.03863 80 2PZ 0.00000 0.29169 0.00000 0.00000 0.00000 81 3S 0.48599 0.00000 1.37660 -0.79478 -0.22173 82 3PX -0.35646 0.00000 -0.52028 0.04935 -1.08900 83 3PY 0.01235 0.00000 -0.04935 0.46329 -0.62873 84 3PZ 0.00000 0.54210 0.00000 0.00000 0.00000 85 4XX -0.01030 0.00000 0.00542 0.00808 -0.00774 86 4YY 0.01031 0.00000 -0.01292 -0.00375 -0.01549 87 4ZZ -0.00182 0.00000 -0.00276 0.00160 0.00759 88 4XY 0.00072 0.00000 0.00540 -0.01059 0.00774 89 4XZ 0.00000 -0.01468 0.00000 0.00000 0.00000 90 4YZ 0.00000 -0.00848 0.00000 0.00000 0.00000 91 7 H 1S 0.04464 0.00000 0.00000 -0.01537 -0.04718 92 2S 1.23139 0.00000 0.00000 -1.26488 -1.22694 93 8 H 1S -0.04464 0.00000 0.00000 -0.01537 0.04718 94 2S -1.23139 0.00000 0.00000 -1.26488 1.22694 95 9 H 1S 0.02232 0.00000 -0.01331 0.00769 0.04718 96 2S 0.61570 0.00000 -1.09542 0.63244 1.22694 97 10 H 1S 0.02232 0.00000 0.01331 0.00769 0.04718 98 2S 0.61570 0.00000 1.09542 0.63244 1.22694 99 11 H 1S -0.02232 0.00000 0.01331 0.00769 -0.04718 100 2S -0.61570 0.00000 1.09542 0.63244 -1.22694 101 12 H 1S -0.02232 0.00000 -0.01331 0.00769 -0.04718 102 2S -0.61570 0.00000 -1.09542 0.63244 -1.22694 31 32 33 34 35 (E2G)--V (E2G)--V (E1U)--V (E1U)--V (B2U)--V EIGENVALUES -- 0.30347 0.30347 0.32002 0.32002 0.47450 1 1 C 1S -0.07300 0.00000 0.00000 -0.05173 0.00000 2 2S 0.08167 0.00000 0.00000 0.04317 0.00000 3 2PX 0.00000 -0.01687 0.29194 0.00000 -0.32803 4 2PY -0.26257 0.00000 0.00000 -0.04743 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 1.95068 0.00000 0.00000 1.96167 0.00000 7 3PX 0.00000 -0.85770 1.96084 0.00000 0.50273 8 3PY -1.53994 0.00000 0.00000 -0.20044 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00358 0.00000 0.00000 -0.03659 0.00000 11 4YY -0.00318 0.00000 0.00000 0.03248 0.00000 12 4ZZ -0.00106 0.00000 0.00000 0.00049 0.00000 13 4XY 0.00000 -0.03834 0.02710 0.00000 0.04861 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.03650 -0.06322 0.04480 -0.02587 0.00000 17 2S -0.04083 0.07073 -0.03739 0.02158 0.00000 18 2PX 0.12100 -0.19271 0.10856 0.10587 0.16402 19 2PY 0.05299 -0.12100 -0.10587 -0.23081 -0.28408 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.97534 1.68934 -1.69886 0.98084 0.00000 22 3PX 1.03821 -0.94053 0.64054 0.76228 -0.25137 23 3PY -0.25829 -1.03821 -0.76228 -1.52074 0.43538 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.02654 0.01154 -0.00301 0.02521 -0.03646 26 4YY -0.02316 -0.01739 0.00657 -0.02726 0.03646 27 4ZZ 0.00053 -0.00092 -0.00043 0.00025 0.00000 28 4XY -0.01670 -0.00941 -0.03668 0.00554 0.02431 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.03650 0.06322 -0.04480 -0.02587 0.00000 32 2S -0.04083 -0.07073 0.03739 0.02158 0.00000 33 2PX -0.12100 -0.19271 0.10856 -0.10587 0.16402 34 2PY 0.05299 0.12100 0.10587 -0.23081 0.28408 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.97534 -1.68934 1.69886 0.98084 0.00000 37 3PX -1.03821 -0.94053 0.64054 -0.76228 -0.25137 38 3PY -0.25829 1.03821 0.76228 -1.52074 -0.43538 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.02654 -0.01154 0.00301 0.02521 0.03646 41 4YY -0.02316 0.01739 -0.00657 -0.02726 -0.03646 42 4ZZ 0.00053 0.00092 0.00043 0.00025 0.00000 43 4XY 0.01670 -0.00941 -0.03668 -0.00554 0.02431 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.03650 0.06322 0.04480 0.02587 0.00000 47 2S -0.04083 -0.07073 -0.03739 -0.02158 0.00000 48 2PX 0.12100 0.19271 0.10856 -0.10587 0.16402 49 2PY -0.05299 -0.12100 0.10587 -0.23081 0.28408 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.97534 -1.68934 -1.69886 -0.98084 0.00000 52 3PX 1.03821 0.94053 0.64054 -0.76228 -0.25137 53 3PY 0.25829 -1.03821 0.76228 -1.52074 -0.43538 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.02654 -0.01154 -0.00301 -0.02521 -0.03646 56 4YY -0.02316 0.01739 0.00657 0.02726 0.03646 57 4ZZ 0.00053 0.00092 -0.00043 -0.00025 0.00000 58 4XY 0.01670 -0.00941 0.03668 0.00554 -0.02431 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S -0.07300 0.00000 0.00000 0.05173 0.00000 62 2S 0.08167 0.00000 0.00000 -0.04317 0.00000 63 2PX 0.00000 0.01687 0.29194 0.00000 -0.32803 64 2PY 0.26257 0.00000 0.00000 -0.04743 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 1.95068 0.00000 0.00000 -1.96167 0.00000 67 3PX 0.00000 0.85770 1.96084 0.00000 0.50273 68 3PY 1.53994 0.00000 0.00000 -0.20044 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00358 0.00000 0.00000 0.03659 0.00000 71 4YY -0.00318 0.00000 0.00000 -0.03248 0.00000 72 4ZZ -0.00106 0.00000 0.00000 -0.00049 0.00000 73 4XY 0.00000 -0.03834 -0.02710 0.00000 -0.04861 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.03650 -0.06322 -0.04480 0.02587 0.00000 77 2S -0.04083 0.07073 0.03739 -0.02158 0.00000 78 2PX -0.12100 0.19271 0.10856 0.10587 0.16402 79 2PY -0.05299 0.12100 -0.10587 -0.23081 -0.28408 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.97534 1.68934 1.69886 -0.98084 0.00000 82 3PX -1.03821 0.94053 0.64054 0.76228 -0.25137 83 3PY 0.25829 1.03821 -0.76228 -1.52074 0.43538 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.02654 0.01154 0.00301 -0.02521 0.03646 86 4YY -0.02316 -0.01739 -0.00657 0.02726 -0.03646 87 4ZZ 0.00053 -0.00092 0.00043 -0.00025 0.00000 88 4XY -0.01670 -0.00941 0.03668 -0.00554 -0.02431 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.01948 0.00000 0.00000 0.14068 0.00000 92 2S 0.96831 0.00000 0.00000 -0.16092 0.00000 93 8 H 1S 0.01948 0.00000 0.00000 -0.14068 0.00000 94 2S 0.96831 0.00000 0.00000 0.16092 0.00000 95 9 H 1S -0.00974 0.01687 -0.12184 0.07034 0.00000 96 2S -0.48416 0.83859 0.13936 -0.08046 0.00000 97 10 H 1S -0.00974 -0.01687 0.12184 0.07034 0.00000 98 2S -0.48416 -0.83859 -0.13936 -0.08046 0.00000 99 11 H 1S -0.00974 -0.01687 -0.12184 -0.07034 0.00000 100 2S -0.48416 -0.83859 0.13936 0.08046 0.00000 101 12 H 1S -0.00974 0.01687 0.12184 -0.07034 0.00000 102 2S -0.48416 0.83859 -0.13936 0.08046 0.00000 36 37 38 39 40 (A2U)--V (A1G)--V (B1U)--V (A2G)--V (A1G)--V EIGENVALUES -- 0.52733 0.55023 0.55111 0.56550 0.59243 1 1 C 1S 0.00000 -0.00215 -0.10991 0.00000 -0.01202 2 2S 0.00000 0.32068 0.10539 0.00000 -0.43153 3 2PX 0.00000 0.00000 0.00000 0.30418 0.00000 4 2PY 0.00000 -0.23557 -0.17818 0.00000 0.01018 5 2PZ 0.42482 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 -0.24708 3.78277 0.00000 0.53576 7 3PX 0.00000 0.00000 0.00000 3.33557 0.00000 8 3PY 0.00000 0.20200 -2.85661 0.00000 0.13453 9 3PZ -0.30518 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.08499 -0.00207 0.00000 -0.02878 11 4YY 0.00000 -0.03985 -0.01563 0.00000 -0.09272 12 4ZZ 0.00000 0.00231 0.01991 0.00000 0.03141 13 4XY 0.00000 0.00000 0.00000 0.01898 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ -0.01559 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 -0.00215 0.10991 0.00000 -0.01202 17 2S 0.00000 0.32068 -0.10539 0.00000 -0.43153 18 2PX 0.00000 -0.20401 0.15430 0.15209 0.00881 19 2PY 0.00000 -0.11779 0.08909 -0.26343 0.00509 20 2PZ 0.42482 0.00000 0.00000 0.00000 0.00000 21 3S 0.00000 -0.24708 -3.78277 0.00000 0.53576 22 3PX 0.00000 0.17494 2.47390 1.66778 0.11650 23 3PY 0.00000 0.10100 1.42831 -2.88869 0.06726 24 3PZ -0.30518 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00000 -0.00864 0.01224 0.01423 -0.07674 26 4YY 0.00000 0.05378 0.00546 -0.01423 -0.04477 27 4ZZ 0.00000 0.00231 -0.01991 0.00000 0.03141 28 4XY 0.00000 -0.06242 0.00678 -0.00949 -0.03197 29 4XZ -0.01351 0.00000 0.00000 0.00000 0.00000 30 4YZ -0.00780 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 -0.00215 0.10991 0.00000 -0.01202 32 2S 0.00000 0.32068 -0.10539 0.00000 -0.43153 33 2PX 0.00000 0.20401 -0.15430 0.15209 -0.00881 34 2PY 0.00000 -0.11779 0.08909 0.26343 0.00509 35 2PZ 0.42482 0.00000 0.00000 0.00000 0.00000 36 3S 0.00000 -0.24708 -3.78277 0.00000 0.53576 37 3PX 0.00000 -0.17494 -2.47390 1.66778 -0.11650 38 3PY 0.00000 0.10100 1.42831 2.88869 0.06726 39 3PZ -0.30518 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00000 -0.00864 0.01224 -0.01423 -0.07674 41 4YY 0.00000 0.05378 0.00546 0.01423 -0.04477 42 4ZZ 0.00000 0.00231 -0.01991 0.00000 0.03141 43 4XY 0.00000 0.06242 -0.00678 -0.00949 0.03197 44 4XZ 0.01351 0.00000 0.00000 0.00000 0.00000 45 4YZ -0.00780 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 -0.00215 -0.10991 0.00000 -0.01202 47 2S 0.00000 0.32068 0.10539 0.00000 -0.43153 48 2PX 0.00000 -0.20401 -0.15430 -0.15209 0.00881 49 2PY 0.00000 0.11779 0.08909 -0.26343 -0.00509 50 2PZ 0.42482 0.00000 0.00000 0.00000 0.00000 51 3S 0.00000 -0.24708 3.78277 0.00000 0.53576 52 3PX 0.00000 0.17494 -2.47390 -1.66778 0.11650 53 3PY 0.00000 -0.10100 1.42831 -2.88869 -0.06726 54 3PZ -0.30518 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00000 -0.00864 -0.01224 -0.01423 -0.07674 56 4YY 0.00000 0.05378 -0.00546 0.01423 -0.04477 57 4ZZ 0.00000 0.00231 0.01991 0.00000 0.03141 58 4XY 0.00000 0.06242 0.00678 -0.00949 0.03197 59 4XZ -0.01351 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00780 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 -0.00215 0.10991 0.00000 -0.01202 62 2S 0.00000 0.32068 -0.10539 0.00000 -0.43153 63 2PX 0.00000 0.00000 0.00000 -0.30418 0.00000 64 2PY 0.00000 0.23557 -0.17818 0.00000 -0.01018 65 2PZ 0.42482 0.00000 0.00000 0.00000 0.00000 66 3S 0.00000 -0.24708 -3.78277 0.00000 0.53576 67 3PX 0.00000 0.00000 0.00000 -3.33557 0.00000 68 3PY 0.00000 -0.20200 -2.85661 0.00000 -0.13453 69 3PZ -0.30518 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00000 0.08499 0.00207 0.00000 -0.02878 71 4YY 0.00000 -0.03985 0.01563 0.00000 -0.09272 72 4ZZ 0.00000 0.00231 -0.01991 0.00000 0.03141 73 4XY 0.00000 0.00000 0.00000 0.01898 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.01559 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 -0.00215 -0.10991 0.00000 -0.01202 77 2S 0.00000 0.32068 0.10539 0.00000 -0.43153 78 2PX 0.00000 0.20401 0.15430 -0.15209 -0.00881 79 2PY 0.00000 0.11779 0.08909 0.26343 -0.00509 80 2PZ 0.42482 0.00000 0.00000 0.00000 0.00000 81 3S 0.00000 -0.24708 3.78277 0.00000 0.53576 82 3PX 0.00000 -0.17494 2.47390 -1.66778 -0.11650 83 3PY 0.00000 -0.10100 1.42831 2.88869 -0.06726 84 3PZ -0.30518 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00000 -0.00864 -0.01224 0.01423 -0.07674 86 4YY 0.00000 0.05378 -0.00546 -0.01423 -0.04477 87 4ZZ 0.00000 0.00231 0.01991 0.00000 0.03141 88 4XY 0.00000 -0.06242 -0.00678 -0.00949 -0.03197 89 4XZ 0.01351 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00780 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 -0.20273 -0.16158 0.00000 -0.30802 92 2S 0.00000 0.19213 1.16743 0.00000 -0.02550 93 8 H 1S 0.00000 -0.20273 0.16158 0.00000 -0.30802 94 2S 0.00000 0.19213 -1.16743 0.00000 -0.02550 95 9 H 1S 0.00000 -0.20273 0.16158 0.00000 -0.30802 96 2S 0.00000 0.19213 -1.16743 0.00000 -0.02550 97 10 H 1S 0.00000 -0.20273 0.16158 0.00000 -0.30802 98 2S 0.00000 0.19213 -1.16743 0.00000 -0.02550 99 11 H 1S 0.00000 -0.20273 -0.16158 0.00000 -0.30802 100 2S 0.00000 0.19213 1.16743 0.00000 -0.02550 101 12 H 1S 0.00000 -0.20273 -0.16158 0.00000 -0.30802 102 2S 0.00000 0.19213 1.16743 0.00000 -0.02550 41 42 43 44 45 (E1G)--V (E1G)--V (E2G)--V (E2G)--V (E1U)--V EIGENVALUES -- 0.60189 0.60189 0.60301 0.60301 0.62723 1 1 C 1S 0.00000 0.00000 0.00000 -0.06960 -0.04539 2 2S 0.00000 0.00000 0.00000 0.08543 -0.42266 3 2PX 0.00000 0.00000 -0.52503 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 -0.21536 0.02714 5 2PZ 0.60560 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 -0.16588 0.31174 7 3PX 0.00000 0.00000 0.60598 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.05682 0.00475 9 3PZ -0.60480 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 0.00000 -0.10049 -0.10394 11 4YY 0.00000 0.00000 0.00000 -0.03875 -0.09111 12 4ZZ 0.00000 0.00000 0.00000 0.05956 0.05557 13 4XY 0.00000 0.00000 -0.02306 0.00000 0.00000 14 4XZ 0.00000 0.03259 0.00000 0.00000 0.00000 15 4YZ -0.04799 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.00000 -0.06028 0.03480 -0.02270 17 2S 0.00000 0.00000 0.07398 -0.04271 -0.21133 18 2PX 0.00000 0.00000 -0.03027 0.32060 0.21358 19 2PY 0.00000 0.00000 -0.32060 -0.33993 -0.34278 20 2PZ 0.30280 0.52447 0.00000 0.00000 0.00000 21 3S 0.00000 0.00000 -0.14365 0.08294 0.15587 22 3PX 0.00000 0.00000 -0.10888 -0.28700 -0.26161 23 3PY 0.00000 0.00000 0.28700 0.44028 0.45787 24 3PZ -0.30240 -0.52377 0.00000 0.00000 0.00000 25 4XX 0.00000 0.00000 -0.03828 0.04207 -0.02641 26 4YY 0.00000 0.00000 -0.08231 0.02755 -0.07111 27 4ZZ 0.00000 0.00000 0.05158 -0.02978 0.02779 28 4XY 0.00000 0.00000 0.02097 -0.02542 -0.01062 29 4XZ -0.03489 -0.02785 0.00000 0.00000 0.00000 30 4YZ 0.01245 -0.03489 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 0.00000 0.06028 0.03480 -0.02270 32 2S 0.00000 0.00000 -0.07398 -0.04271 -0.21133 33 2PX 0.00000 0.00000 -0.03027 -0.32060 -0.21358 34 2PY 0.00000 0.00000 0.32060 -0.33993 -0.34278 35 2PZ 0.30280 -0.52447 0.00000 0.00000 0.00000 36 3S 0.00000 0.00000 0.14365 0.08294 0.15587 37 3PX 0.00000 0.00000 -0.10888 0.28700 0.26161 38 3PY 0.00000 0.00000 -0.28700 0.44028 0.45787 39 3PZ -0.30240 0.52377 0.00000 0.00000 0.00000 40 4XX 0.00000 0.00000 0.03828 0.04207 -0.02641 41 4YY 0.00000 0.00000 0.08231 0.02755 -0.07111 42 4ZZ 0.00000 0.00000 -0.05158 -0.02978 0.02779 43 4XY 0.00000 0.00000 0.02097 0.02542 0.01062 44 4XZ 0.03489 -0.02785 0.00000 0.00000 0.00000 45 4YZ 0.01245 0.03489 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.06028 0.03480 0.02270 47 2S 0.00000 0.00000 -0.07398 -0.04271 0.21133 48 2PX 0.00000 0.00000 0.03027 0.32060 -0.21358 49 2PY 0.00000 0.00000 -0.32060 0.33993 -0.34278 50 2PZ -0.30280 0.52447 0.00000 0.00000 0.00000 51 3S 0.00000 0.00000 0.14365 0.08294 -0.15587 52 3PX 0.00000 0.00000 0.10888 -0.28700 0.26161 53 3PY 0.00000 0.00000 0.28700 -0.44028 0.45787 54 3PZ 0.30240 -0.52377 0.00000 0.00000 0.00000 55 4XX 0.00000 0.00000 0.03828 0.04207 0.02641 56 4YY 0.00000 0.00000 0.08231 0.02755 0.07111 57 4ZZ 0.00000 0.00000 -0.05158 -0.02978 -0.02779 58 4XY 0.00000 0.00000 0.02097 0.02542 -0.01062 59 4XZ 0.03489 -0.02785 0.00000 0.00000 0.00000 60 4YZ 0.01245 0.03489 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 -0.06960 0.04539 62 2S 0.00000 0.00000 0.00000 0.08543 0.42266 63 2PX 0.00000 0.00000 0.52503 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.21536 0.02714 65 2PZ -0.60560 0.00000 0.00000 0.00000 0.00000 66 3S 0.00000 0.00000 0.00000 -0.16588 -0.31174 67 3PX 0.00000 0.00000 -0.60598 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 -0.05682 0.00475 69 3PZ 0.60480 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00000 0.00000 0.00000 -0.10049 0.10394 71 4YY 0.00000 0.00000 0.00000 -0.03875 0.09111 72 4ZZ 0.00000 0.00000 0.00000 0.05956 -0.05557 73 4XY 0.00000 0.00000 -0.02306 0.00000 0.00000 74 4XZ 0.00000 0.03259 0.00000 0.00000 0.00000 75 4YZ -0.04799 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 -0.06028 0.03480 0.02270 77 2S 0.00000 0.00000 0.07398 -0.04271 0.21133 78 2PX 0.00000 0.00000 0.03027 -0.32060 0.21358 79 2PY 0.00000 0.00000 0.32060 0.33993 -0.34278 80 2PZ -0.30280 -0.52447 0.00000 0.00000 0.00000 81 3S 0.00000 0.00000 -0.14365 0.08294 -0.15587 82 3PX 0.00000 0.00000 0.10888 0.28700 -0.26161 83 3PY 0.00000 0.00000 -0.28700 -0.44028 0.45787 84 3PZ 0.30240 0.52377 0.00000 0.00000 0.00000 85 4XX 0.00000 0.00000 -0.03828 0.04207 0.02641 86 4YY 0.00000 0.00000 -0.08231 0.02755 0.07111 87 4ZZ 0.00000 0.00000 0.05158 -0.02978 -0.02779 88 4XY 0.00000 0.00000 0.02097 -0.02542 0.01062 89 4XZ -0.03489 -0.02785 0.00000 0.00000 0.00000 90 4YZ 0.01245 -0.03489 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 -0.24325 -0.30703 92 2S 0.00000 0.00000 0.00000 0.06125 -0.03731 93 8 H 1S 0.00000 0.00000 0.00000 -0.24325 0.30703 94 2S 0.00000 0.00000 0.00000 0.06125 0.03731 95 9 H 1S 0.00000 0.00000 -0.21066 0.12163 -0.15352 96 2S 0.00000 0.00000 0.05304 -0.03062 -0.01865 97 10 H 1S 0.00000 0.00000 0.21066 0.12163 -0.15352 98 2S 0.00000 0.00000 -0.05304 -0.03062 -0.01865 99 11 H 1S 0.00000 0.00000 0.21066 0.12163 0.15352 100 2S 0.00000 0.00000 -0.05304 -0.03062 0.01865 101 12 H 1S 0.00000 0.00000 -0.21066 0.12163 0.15352 102 2S 0.00000 0.00000 0.05304 -0.03062 0.01865 46 47 48 49 50 (E1U)--V (E2U)--V (E2U)--V (B2G)--V (E2G)--V EIGENVALUES -- 0.62723 0.66778 0.66778 0.74531 0.84131 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.03397 2 2S 0.00000 0.00000 0.00000 0.00000 -0.07792 3 2PX -0.46609 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.62989 5 2PZ 0.00000 0.00000 -0.63002 -0.44751 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 -0.83494 7 3PX 0.60891 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 2.55266 9 3PZ 0.00000 0.00000 1.03940 1.17631 0.00000 10 4XX 0.00000 0.00000 0.00000 0.00000 -0.05651 11 4YY 0.00000 0.00000 0.00000 0.00000 0.04341 12 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.02806 13 4XY -0.03194 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.02661 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.01431 -0.00075 0.00000 16 2 C 1S -0.03931 0.00000 0.00000 0.00000 -0.01699 17 2S -0.36603 0.00000 0.00000 0.00000 0.03896 18 2PX -0.09617 0.00000 0.00000 0.00000 0.26272 19 2PY 0.21358 0.00000 0.00000 0.00000 0.17484 20 2PZ 0.00000 -0.54561 0.31501 0.44751 0.00000 21 3S 0.26997 0.00000 0.00000 0.00000 0.41747 22 3PX 0.15579 0.00000 0.00000 0.00000 -1.18425 23 3PY -0.26161 0.00000 0.00000 0.00000 -0.50148 24 3PZ 0.00000 0.90015 -0.51970 -1.17631 0.00000 25 4XX -0.09366 0.00000 0.00000 0.00000 0.03730 26 4YY -0.07526 0.00000 0.00000 0.00000 -0.03076 27 4ZZ 0.04813 0.00000 0.00000 0.00000 0.01403 28 4XY 0.01354 0.00000 0.00000 0.00000 -0.05599 29 4XZ 0.00000 0.01738 0.00533 0.00065 0.00000 30 4YZ 0.00000 -0.00533 -0.02354 0.00037 0.00000 31 3 C 1S 0.03931 0.00000 0.00000 0.00000 -0.01699 32 2S 0.36603 0.00000 0.00000 0.00000 0.03896 33 2PX -0.09617 0.00000 0.00000 0.00000 -0.26272 34 2PY -0.21358 0.00000 0.00000 0.00000 0.17484 35 2PZ 0.00000 0.54561 0.31501 0.44751 0.00000 36 3S -0.26997 0.00000 0.00000 0.00000 0.41747 37 3PX 0.15579 0.00000 0.00000 0.00000 1.18425 38 3PY 0.26161 0.00000 0.00000 0.00000 -0.50148 39 3PZ 0.00000 -0.90015 -0.51970 -1.17631 0.00000 40 4XX 0.09366 0.00000 0.00000 0.00000 0.03730 41 4YY 0.07526 0.00000 0.00000 0.00000 -0.03076 42 4ZZ -0.04813 0.00000 0.00000 0.00000 0.01403 43 4XY 0.01354 0.00000 0.00000 0.00000 0.05599 44 4XZ 0.00000 0.01738 -0.00533 -0.00065 0.00000 45 4YZ 0.00000 0.00533 -0.02354 0.00037 0.00000 46 4 C 1S -0.03931 0.00000 0.00000 0.00000 -0.01699 47 2S -0.36603 0.00000 0.00000 0.00000 0.03896 48 2PX -0.09617 0.00000 0.00000 0.00000 0.26272 49 2PY -0.21358 0.00000 0.00000 0.00000 -0.17484 50 2PZ 0.00000 0.54561 0.31501 -0.44751 0.00000 51 3S 0.26997 0.00000 0.00000 0.00000 0.41747 52 3PX 0.15579 0.00000 0.00000 0.00000 -1.18425 53 3PY 0.26161 0.00000 0.00000 0.00000 0.50148 54 3PZ 0.00000 -0.90015 -0.51970 1.17631 0.00000 55 4XX -0.09366 0.00000 0.00000 0.00000 0.03730 56 4YY -0.07526 0.00000 0.00000 0.00000 -0.03076 57 4ZZ 0.04813 0.00000 0.00000 0.00000 0.01403 58 4XY -0.01354 0.00000 0.00000 0.00000 0.05599 59 4XZ 0.00000 -0.01738 0.00533 -0.00065 0.00000 60 4YZ 0.00000 -0.00533 0.02354 0.00037 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.03397 62 2S 0.00000 0.00000 0.00000 0.00000 -0.07792 63 2PX -0.46609 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.62989 65 2PZ 0.00000 0.00000 -0.63002 0.44751 0.00000 66 3S 0.00000 0.00000 0.00000 0.00000 -0.83494 67 3PX 0.60891 0.00000 0.00000 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.00000 -2.55266 69 3PZ 0.00000 0.00000 1.03940 -1.17631 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 -0.05651 71 4YY 0.00000 0.00000 0.00000 0.00000 0.04341 72 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.02806 73 4XY 0.03194 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.02661 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 -0.01431 -0.00075 0.00000 76 6 C 1S 0.03931 0.00000 0.00000 0.00000 -0.01699 77 2S 0.36603 0.00000 0.00000 0.00000 0.03896 78 2PX -0.09617 0.00000 0.00000 0.00000 -0.26272 79 2PY 0.21358 0.00000 0.00000 0.00000 -0.17484 80 2PZ 0.00000 -0.54561 0.31501 -0.44751 0.00000 81 3S -0.26997 0.00000 0.00000 0.00000 0.41747 82 3PX 0.15579 0.00000 0.00000 0.00000 1.18425 83 3PY -0.26161 0.00000 0.00000 0.00000 0.50148 84 3PZ 0.00000 0.90015 -0.51970 1.17631 0.00000 85 4XX 0.09366 0.00000 0.00000 0.00000 0.03730 86 4YY 0.07526 0.00000 0.00000 0.00000 -0.03076 87 4ZZ -0.04813 0.00000 0.00000 0.00000 0.01403 88 4XY -0.01354 0.00000 0.00000 0.00000 -0.05599 89 4XZ 0.00000 -0.01738 -0.00533 0.00065 0.00000 90 4YZ 0.00000 0.00533 0.02354 0.00037 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.37756 92 2S 0.00000 0.00000 0.00000 0.00000 -1.73884 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.37756 94 2S 0.00000 0.00000 0.00000 0.00000 -1.73884 95 9 H 1S -0.26590 0.00000 0.00000 0.00000 -0.18878 96 2S -0.03231 0.00000 0.00000 0.00000 0.86942 97 10 H 1S 0.26590 0.00000 0.00000 0.00000 -0.18878 98 2S 0.03231 0.00000 0.00000 0.00000 0.86942 99 11 H 1S -0.26590 0.00000 0.00000 0.00000 -0.18878 100 2S -0.03231 0.00000 0.00000 0.00000 0.86942 101 12 H 1S 0.26590 0.00000 0.00000 0.00000 -0.18878 102 2S 0.03231 0.00000 0.00000 0.00000 0.86942 51 52 53 54 55 (E2G)--V (B1U)--V (E1U)--V (E1U)--V (E1U)--V EIGENVALUES -- 0.84131 0.84263 0.86583 0.86583 0.93976 1 1 C 1S 0.00000 0.00604 0.00000 -0.02727 0.00000 2 2S 0.00000 0.02112 0.00000 0.30117 0.00000 3 2PX 0.02316 0.00000 0.10902 0.00000 0.48221 4 2PY 0.00000 -0.53337 0.00000 0.50952 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 -2.66526 0.00000 -0.17280 0.00000 7 3PX 0.18225 0.00000 -0.84173 0.00000 -2.85764 8 3PY 0.00000 3.27107 0.00000 -1.16072 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 -0.05009 0.00000 0.10313 0.00000 11 4YY 0.00000 -0.04243 0.00000 -0.12823 0.00000 12 4ZZ 0.00000 0.02125 0.00000 0.05699 0.00000 13 4XY -0.07162 0.00000 0.03603 0.00000 0.07505 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.02942 -0.00604 -0.02362 -0.01364 -0.01276 17 2S -0.06748 -0.02112 0.26082 0.15059 -0.76193 18 2PX -0.47821 0.46191 0.40939 0.17342 0.06963 19 2PY -0.26272 0.26669 0.17342 0.20914 -0.23820 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.72308 2.66526 -0.14965 -0.08640 3.13493 22 3PX 1.86893 -2.83283 -1.08098 -0.13813 -0.62288 23 3PY 1.18425 -1.63553 -0.13813 -0.92148 1.29024 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.04282 0.04435 -0.04745 -0.05860 -0.05856 26 4YY -0.05416 0.04817 0.02571 0.04605 -0.05448 27 4ZZ -0.02430 -0.02125 0.04935 0.02849 0.00686 28 4XY 0.02536 -0.00383 -0.10919 -0.04224 -0.07913 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S -0.02942 -0.00604 0.02362 -0.01364 0.01276 32 2S 0.06748 -0.02112 -0.26082 0.15059 0.76193 33 2PX -0.47821 -0.46191 0.40939 -0.17342 0.06963 34 2PY 0.26272 0.26669 -0.17342 0.20914 0.23820 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.72308 2.66526 0.14965 -0.08640 -3.13493 37 3PX 1.86893 2.83283 -1.08098 0.13813 -0.62288 38 3PY -1.18425 -1.63553 0.13813 -0.92148 -1.29024 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.04282 0.04435 0.04745 -0.05860 0.05856 41 4YY 0.05416 0.04817 -0.02571 0.04605 0.05448 42 4ZZ 0.02430 -0.02125 -0.04935 0.02849 -0.00686 43 4XY 0.02536 0.00383 -0.10919 0.04224 -0.07913 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S -0.02942 0.00604 -0.02362 0.01364 -0.01276 47 2S 0.06748 0.02112 0.26082 -0.15059 -0.76193 48 2PX 0.47821 -0.46191 0.40939 -0.17342 0.06963 49 2PY -0.26272 0.26669 -0.17342 0.20914 0.23820 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.72308 -2.66526 -0.14965 0.08640 3.13493 52 3PX -1.86893 2.83283 -1.08098 0.13813 -0.62288 53 3PY 1.18425 -1.63553 0.13813 -0.92148 -1.29024 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.04282 -0.04435 -0.04745 0.05860 -0.05856 56 4YY 0.05416 -0.04817 0.02571 -0.04605 -0.05448 57 4ZZ 0.02430 0.02125 0.04935 -0.02849 0.00686 58 4XY 0.02536 -0.00383 0.10919 -0.04224 0.07913 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 -0.00604 0.00000 0.02727 0.00000 62 2S 0.00000 -0.02112 0.00000 -0.30117 0.00000 63 2PX -0.02316 0.00000 0.10902 0.00000 0.48221 64 2PY 0.00000 -0.53337 0.00000 0.50952 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00000 2.66526 0.00000 0.17280 0.00000 67 3PX -0.18225 0.00000 -0.84173 0.00000 -2.85764 68 3PY 0.00000 3.27107 0.00000 -1.16072 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00000 0.05009 0.00000 -0.10313 0.00000 71 4YY 0.00000 0.04243 0.00000 0.12823 0.00000 72 4ZZ 0.00000 -0.02125 0.00000 -0.05699 0.00000 73 4XY -0.07162 0.00000 -0.03603 0.00000 -0.07505 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.02942 0.00604 0.02362 0.01364 0.01276 77 2S -0.06748 0.02112 -0.26082 -0.15059 0.76193 78 2PX 0.47821 0.46191 0.40939 0.17342 0.06963 79 2PY 0.26272 0.26669 0.17342 0.20914 -0.23820 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.72308 -2.66526 0.14965 0.08640 -3.13493 82 3PX -1.86893 -2.83283 -1.08098 -0.13813 -0.62288 83 3PY -1.18425 -1.63553 -0.13813 -0.92148 1.29024 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.04282 -0.04435 0.04745 0.05860 0.05856 86 4YY -0.05416 -0.04817 -0.02571 -0.04605 0.05448 87 4ZZ -0.02430 0.02125 -0.04935 -0.02849 -0.00686 88 4XY 0.02536 0.00383 0.10919 0.04224 0.07913 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.10472 0.00000 -0.41901 0.00000 92 2S 0.00000 -1.47739 0.00000 1.34464 0.00000 93 8 H 1S 0.00000 -0.10472 0.00000 0.41901 0.00000 94 2S 0.00000 1.47739 0.00000 -1.34464 0.00000 95 9 H 1S 0.32698 -0.10472 -0.36288 -0.20951 -0.05876 96 2S -1.50588 1.47739 1.16450 0.67232 -0.35823 97 10 H 1S -0.32698 -0.10472 0.36288 -0.20951 0.05876 98 2S 1.50588 1.47739 -1.16450 0.67232 0.35823 99 11 H 1S -0.32698 0.10472 -0.36288 0.20951 -0.05876 100 2S 1.50588 -1.47739 1.16450 -0.67232 -0.35823 101 12 H 1S 0.32698 0.10472 0.36288 0.20951 0.05876 102 2S -1.50588 -1.47739 -1.16450 -0.67232 0.35823 56 57 58 59 60 (E1U)--V (A1G)--V (A2G)--V (E2G)--V (E2G)--V EIGENVALUES -- 0.93976 0.94175 0.95947 1.08296 1.08296 1 1 C 1S -0.01473 -0.00200 0.00000 -0.03980 0.00000 2 2S -0.87980 -0.36569 0.00000 -1.13679 0.00000 3 2PX 0.00000 0.00000 -0.52187 0.00000 0.15440 4 2PY -0.06789 -0.40019 0.00000 -0.05909 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 3.61991 0.88685 0.00000 4.29356 0.00000 7 3PX 0.00000 0.00000 4.32906 0.00000 -1.10734 8 3PY 0.12203 0.57420 0.00000 0.06864 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00444 -0.06723 0.00000 0.00090 0.00000 11 4YY -0.13497 0.04192 0.00000 -0.14640 0.00000 12 4ZZ 0.00793 -0.03302 0.00000 0.00549 0.00000 13 4XY 0.00000 0.00000 -0.07631 0.00000 0.06484 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.00737 -0.00200 0.00000 0.01990 -0.03447 17 2S -0.43990 -0.36569 0.00000 0.56840 -0.98449 18 2PX -0.23820 -0.34658 -0.26093 -0.04127 -0.08292 19 2PY 0.34468 -0.20010 0.45195 0.13057 0.04127 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 1.80995 0.88685 0.00000 -2.14678 3.71833 22 3PX 1.29024 0.49727 2.16453 0.44977 0.32832 23 3PY -2.11272 0.28710 -3.74908 -0.84767 -0.44977 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.09880 0.01463 -0.05723 0.01267 -0.11921 26 4YY 0.03354 -0.03994 0.05723 0.06008 -0.00680 27 4ZZ 0.00396 -0.03302 0.00000 -0.00274 0.00475 28 4XY -0.00236 0.05457 0.03816 0.06490 -0.04757 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S -0.00737 -0.00200 0.00000 0.01990 0.03447 32 2S -0.43990 -0.36569 0.00000 0.56840 0.98449 33 2PX 0.23820 0.34658 -0.26093 0.04127 -0.08292 34 2PY 0.34468 -0.20010 -0.45195 0.13057 -0.04127 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 1.80995 0.88685 0.00000 -2.14678 -3.71833 37 3PX -1.29024 -0.49727 2.16453 -0.44977 0.32832 38 3PY -2.11272 0.28710 3.74908 -0.84767 0.44977 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.09880 0.01463 0.05723 0.01267 0.11921 41 4YY 0.03354 -0.03994 -0.05723 0.06008 0.00680 42 4ZZ 0.00396 -0.03302 0.00000 -0.00274 -0.00475 43 4XY 0.00236 -0.05457 0.03816 -0.06490 -0.04757 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00737 -0.00200 0.00000 0.01990 0.03447 47 2S 0.43990 -0.36569 0.00000 0.56840 0.98449 48 2PX 0.23820 -0.34658 0.26093 -0.04127 0.08292 49 2PY 0.34468 0.20010 0.45195 -0.13057 0.04127 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -1.80995 0.88685 0.00000 -2.14678 -3.71833 52 3PX -1.29024 0.49727 -2.16453 0.44977 -0.32832 53 3PY -2.11272 -0.28710 -3.74908 0.84767 -0.44977 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.09880 0.01463 0.05723 0.01267 0.11921 56 4YY -0.03354 -0.03994 -0.05723 0.06008 0.00680 57 4ZZ -0.00396 -0.03302 0.00000 -0.00274 -0.00475 58 4XY -0.00236 -0.05457 0.03816 -0.06490 -0.04757 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.01473 -0.00200 0.00000 -0.03980 0.00000 62 2S 0.87980 -0.36569 0.00000 -1.13679 0.00000 63 2PX 0.00000 0.00000 0.52187 0.00000 -0.15440 64 2PY -0.06789 0.40019 0.00000 0.05909 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -3.61991 0.88685 0.00000 4.29356 0.00000 67 3PX 0.00000 0.00000 -4.32906 0.00000 1.10734 68 3PY 0.12203 -0.57420 0.00000 -0.06864 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00444 -0.06723 0.00000 0.00090 0.00000 71 4YY 0.13497 0.04192 0.00000 -0.14640 0.00000 72 4ZZ -0.00793 -0.03302 0.00000 0.00549 0.00000 73 4XY 0.00000 0.00000 -0.07631 0.00000 0.06484 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00737 -0.00200 0.00000 0.01990 -0.03447 77 2S 0.43990 -0.36569 0.00000 0.56840 -0.98449 78 2PX -0.23820 0.34658 0.26093 0.04127 0.08292 79 2PY 0.34468 0.20010 -0.45195 -0.13057 -0.04127 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -1.80995 0.88685 0.00000 -2.14678 3.71833 82 3PX 1.29024 -0.49727 -2.16453 -0.44977 -0.32832 83 3PY -2.11272 -0.28710 3.74908 0.84767 0.44977 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.09880 0.01463 -0.05723 0.01267 -0.11921 86 4YY -0.03354 -0.03994 0.05723 0.06008 -0.00680 87 4ZZ -0.00396 -0.03302 0.00000 -0.00274 0.00475 88 4XY 0.00236 0.05457 0.03816 0.06490 -0.04757 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.06785 0.26549 0.00000 -0.29229 0.00000 92 2S -0.41365 -0.85222 0.00000 -0.57831 0.00000 93 8 H 1S 0.06785 0.26549 0.00000 -0.29229 0.00000 94 2S 0.41365 -0.85222 0.00000 -0.57831 0.00000 95 9 H 1S -0.03392 0.26549 0.00000 0.14615 -0.25313 96 2S -0.20682 -0.85222 0.00000 0.28916 -0.50083 97 10 H 1S -0.03392 0.26549 0.00000 0.14615 0.25313 98 2S -0.20682 -0.85222 0.00000 0.28916 0.50083 99 11 H 1S 0.03392 0.26549 0.00000 0.14615 0.25313 100 2S 0.20682 -0.85222 0.00000 0.28916 0.50083 101 12 H 1S 0.03392 0.26549 0.00000 0.14615 -0.25313 102 2S 0.20682 -0.85222 0.00000 0.28916 -0.50083 61 62 63 64 65 (E1U)--V (E1U)--V (B1U)--V (B1G)--V (A2U)--V EIGENVALUES -- 1.14351 1.14351 1.20258 1.26198 1.39554 1 1 C 1S 0.00000 -0.00038 -0.01129 0.00000 0.00000 2 2S 0.00000 0.34961 -0.58126 0.00000 0.00000 3 2PX 0.00827 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.47104 0.07018 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.05480 6 3S 0.00000 1.66585 0.79492 0.00000 0.00000 7 3PX 1.66846 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 1.54928 1.26271 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.01192 10 4XX 0.00000 0.12865 -0.01031 0.00000 0.00000 11 4YY 0.00000 -0.04825 -0.09023 0.00000 0.00000 12 4ZZ 0.00000 -0.04889 0.02325 0.00000 0.00000 13 4XY 0.05291 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.33866 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.37026 16 2 C 1S 0.00033 -0.00019 0.01129 0.00000 0.00000 17 2S -0.30277 0.17481 0.58126 0.00000 0.00000 18 2PX 0.35535 -0.20038 -0.06077 0.00000 0.00000 19 2PY 0.20038 -0.12396 -0.03509 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.05480 21 3S -1.44267 0.83293 -0.79492 0.00000 0.00000 22 3PX -0.74484 1.39332 -1.09354 0.00000 0.00000 23 3PY -1.39332 -0.86402 -0.63135 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.01192 25 4XX 0.02333 0.03236 0.07025 0.00000 0.00000 26 4YY -0.09296 0.00785 0.03029 0.00000 0.00000 27 4ZZ 0.04234 -0.02444 -0.02325 0.00000 0.00000 28 4XY 0.06337 -0.06714 0.03996 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.16933 0.32065 30 4YZ 0.00000 0.00000 0.00000 0.29329 0.18513 31 3 C 1S -0.00033 -0.00019 0.01129 0.00000 0.00000 32 2S 0.30277 0.17481 0.58126 0.00000 0.00000 33 2PX 0.35535 0.20038 0.06077 0.00000 0.00000 34 2PY -0.20038 -0.12396 -0.03509 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.05480 36 3S 1.44267 0.83293 -0.79492 0.00000 0.00000 37 3PX -0.74484 -1.39332 1.09354 0.00000 0.00000 38 3PY 1.39332 -0.86402 -0.63135 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.01192 40 4XX -0.02333 0.03236 0.07025 0.00000 0.00000 41 4YY 0.09296 0.00785 0.03029 0.00000 0.00000 42 4ZZ -0.04234 -0.02444 -0.02325 0.00000 0.00000 43 4XY 0.06337 0.06714 -0.03996 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.16933 -0.32065 45 4YZ 0.00000 0.00000 0.00000 -0.29329 0.18513 46 4 C 1S 0.00033 0.00019 -0.01129 0.00000 0.00000 47 2S -0.30277 -0.17481 -0.58126 0.00000 0.00000 48 2PX 0.35535 0.20038 0.06077 0.00000 0.00000 49 2PY -0.20038 -0.12396 -0.03509 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.05480 51 3S -1.44267 -0.83293 0.79492 0.00000 0.00000 52 3PX -0.74484 -1.39332 1.09354 0.00000 0.00000 53 3PY 1.39332 -0.86402 -0.63135 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.01192 55 4XX 0.02333 -0.03236 -0.07025 0.00000 0.00000 56 4YY -0.09296 -0.00785 -0.03029 0.00000 0.00000 57 4ZZ 0.04234 0.02444 0.02325 0.00000 0.00000 58 4XY -0.06337 -0.06714 0.03996 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.16933 0.32065 60 4YZ 0.00000 0.00000 0.00000 -0.29329 -0.18513 61 5 C 1S 0.00000 0.00038 0.01129 0.00000 0.00000 62 2S 0.00000 -0.34961 0.58126 0.00000 0.00000 63 2PX 0.00827 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 -0.47104 0.07018 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.05480 66 3S 0.00000 -1.66585 -0.79492 0.00000 0.00000 67 3PX 1.66846 0.00000 0.00000 0.00000 0.00000 68 3PY 0.00000 1.54928 1.26271 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.01192 70 4XX 0.00000 -0.12865 0.01031 0.00000 0.00000 71 4YY 0.00000 0.04825 0.09023 0.00000 0.00000 72 4ZZ 0.00000 0.04889 -0.02325 0.00000 0.00000 73 4XY -0.05291 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.33866 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.37026 76 6 C 1S -0.00033 0.00019 -0.01129 0.00000 0.00000 77 2S 0.30277 -0.17481 -0.58126 0.00000 0.00000 78 2PX 0.35535 -0.20038 -0.06077 0.00000 0.00000 79 2PY 0.20038 -0.12396 -0.03509 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.05480 81 3S 1.44267 -0.83293 0.79492 0.00000 0.00000 82 3PX -0.74484 1.39332 -1.09354 0.00000 0.00000 83 3PY -1.39332 -0.86402 -0.63135 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.01192 85 4XX -0.02333 -0.03236 -0.07025 0.00000 0.00000 86 4YY 0.09296 -0.00785 -0.03029 0.00000 0.00000 87 4ZZ -0.04234 0.02444 0.02325 0.00000 0.00000 88 4XY -0.06337 0.06714 -0.03996 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 -0.16933 -0.32065 90 4YZ 0.00000 0.00000 0.00000 0.29329 -0.18513 91 7 H 1S 0.00000 -0.45097 -0.45621 0.00000 0.00000 92 2S 0.00000 -0.76264 -0.58184 0.00000 0.00000 93 8 H 1S 0.00000 0.45097 0.45621 0.00000 0.00000 94 2S 0.00000 0.76264 0.58184 0.00000 0.00000 95 9 H 1S 0.39055 -0.22548 0.45621 0.00000 0.00000 96 2S 0.66047 -0.38132 0.58184 0.00000 0.00000 97 10 H 1S -0.39055 -0.22548 0.45621 0.00000 0.00000 98 2S -0.66047 -0.38132 0.58184 0.00000 0.00000 99 11 H 1S 0.39055 0.22548 -0.45621 0.00000 0.00000 100 2S 0.66047 0.38132 -0.58184 0.00000 0.00000 101 12 H 1S -0.39055 0.22548 -0.45621 0.00000 0.00000 102 2S -0.66047 0.38132 -0.58184 0.00000 0.00000 66 67 68 69 70 (E2G)--V (E2G)--V (E2U)--V (E2U)--V (E1G)--V EIGENVALUES -- 1.43810 1.43810 1.48756 1.48756 1.51553 1 1 C 1S 0.03539 0.00000 0.00000 0.00000 0.00000 2 2S 0.73936 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.28460 0.00000 0.00000 0.00000 4 2PY -0.23883 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.09831 0.00000 0.13287 6 3S -3.07128 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 -0.03207 0.00000 0.00000 0.00000 8 3PY 3.91777 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.10308 0.00000 -0.05926 10 4XX 0.07044 0.00000 0.00000 0.00000 0.00000 11 4YY -0.02664 0.00000 0.00000 0.00000 0.00000 12 4ZZ -0.02237 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 -0.09792 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.45400 0.00000 15 4YZ 0.00000 0.00000 -0.25011 0.00000 0.52208 16 2 C 1S -0.01769 0.03065 0.00000 0.00000 0.00000 17 2S -0.36968 0.64030 0.00000 0.00000 0.00000 18 2PX -0.01982 -0.25028 0.00000 0.00000 0.00000 19 2PY 0.27316 0.01982 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.04915 -0.08514 0.06644 21 3S 1.53564 -2.65981 0.00000 0.00000 0.00000 22 3PX -1.68256 2.94634 0.00000 0.00000 0.00000 23 3PY -1.00349 1.68256 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.05154 -0.08927 -0.02963 25 4XX 0.06478 0.03467 0.00000 0.00000 0.00000 26 4YY -0.08668 0.00327 0.00000 0.00000 0.00000 27 4ZZ 0.01119 -0.01938 0.00000 0.00000 0.00000 28 4XY -0.01813 -0.06652 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 -0.08829 -0.30109 0.27573 30 4YZ 0.00000 0.00000 0.40303 0.08829 0.04449 31 3 C 1S -0.01769 -0.03065 0.00000 0.00000 0.00000 32 2S -0.36968 -0.64030 0.00000 0.00000 0.00000 33 2PX 0.01982 -0.25028 0.00000 0.00000 0.00000 34 2PY 0.27316 -0.01982 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.04915 0.08514 0.06644 36 3S 1.53564 2.65981 0.00000 0.00000 0.00000 37 3PX 1.68256 2.94634 0.00000 0.00000 0.00000 38 3PY -1.00349 -1.68256 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.05154 0.08927 -0.02963 40 4XX 0.06478 -0.03467 0.00000 0.00000 0.00000 41 4YY -0.08668 -0.00327 0.00000 0.00000 0.00000 42 4ZZ 0.01119 0.01938 0.00000 0.00000 0.00000 43 4XY 0.01813 -0.06652 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.08829 -0.30109 -0.27573 45 4YZ 0.00000 0.00000 0.40303 -0.08829 0.04449 46 4 C 1S -0.01769 -0.03065 0.00000 0.00000 0.00000 47 2S -0.36968 -0.64030 0.00000 0.00000 0.00000 48 2PX -0.01982 0.25028 0.00000 0.00000 0.00000 49 2PY -0.27316 0.01982 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.04915 0.08514 -0.06644 51 3S 1.53564 2.65981 0.00000 0.00000 0.00000 52 3PX -1.68256 -2.94634 0.00000 0.00000 0.00000 53 3PY 1.00349 1.68256 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.05154 0.08927 0.02963 55 4XX 0.06478 -0.03467 0.00000 0.00000 0.00000 56 4YY -0.08668 -0.00327 0.00000 0.00000 0.00000 57 4ZZ 0.01119 0.01938 0.00000 0.00000 0.00000 58 4XY 0.01813 -0.06652 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 -0.08829 0.30109 -0.27573 60 4YZ 0.00000 0.00000 -0.40303 0.08829 0.04449 61 5 C 1S 0.03539 0.00000 0.00000 0.00000 0.00000 62 2S 0.73936 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 -0.28460 0.00000 0.00000 0.00000 64 2PY 0.23883 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 -0.09831 0.00000 -0.13287 66 3S -3.07128 0.00000 0.00000 0.00000 0.00000 67 3PX 0.00000 0.03207 0.00000 0.00000 0.00000 68 3PY -3.91777 0.00000 0.00000 0.00000 0.00000 69 3PZ 0.00000 0.00000 -0.10308 0.00000 0.05926 70 4XX 0.07044 0.00000 0.00000 0.00000 0.00000 71 4YY -0.02664 0.00000 0.00000 0.00000 0.00000 72 4ZZ -0.02237 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 -0.09792 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 -0.45400 0.00000 75 4YZ 0.00000 0.00000 0.25011 0.00000 0.52208 76 6 C 1S -0.01769 0.03065 0.00000 0.00000 0.00000 77 2S -0.36968 0.64030 0.00000 0.00000 0.00000 78 2PX 0.01982 0.25028 0.00000 0.00000 0.00000 79 2PY -0.27316 -0.01982 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.04915 -0.08514 -0.06644 81 3S 1.53564 -2.65981 0.00000 0.00000 0.00000 82 3PX 1.68256 -2.94634 0.00000 0.00000 0.00000 83 3PY 1.00349 -1.68256 0.00000 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.05154 -0.08927 0.02963 85 4XX 0.06478 0.03467 0.00000 0.00000 0.00000 86 4YY -0.08668 0.00327 0.00000 0.00000 0.00000 87 4ZZ 0.01119 -0.01938 0.00000 0.00000 0.00000 88 4XY -0.01813 -0.06652 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.08829 0.30109 0.27573 90 4YZ 0.00000 0.00000 -0.40303 -0.08829 0.04449 91 7 H 1S -0.65323 0.00000 0.00000 0.00000 0.00000 92 2S -1.18175 0.00000 0.00000 0.00000 0.00000 93 8 H 1S -0.65323 0.00000 0.00000 0.00000 0.00000 94 2S -1.18175 0.00000 0.00000 0.00000 0.00000 95 9 H 1S 0.32661 -0.56571 0.00000 0.00000 0.00000 96 2S 0.59087 -1.02342 0.00000 0.00000 0.00000 97 10 H 1S 0.32661 0.56571 0.00000 0.00000 0.00000 98 2S 0.59087 1.02342 0.00000 0.00000 0.00000 99 11 H 1S 0.32661 0.56571 0.00000 0.00000 0.00000 100 2S 0.59087 1.02342 0.00000 0.00000 0.00000 101 12 H 1S 0.32661 -0.56571 0.00000 0.00000 0.00000 102 2S 0.59087 -1.02342 0.00000 0.00000 0.00000 71 72 73 74 75 (E1G)--V (A1G)--V (B2U)--V (A1G)--V (B1U)--V EIGENVALUES -- 1.51553 1.75752 1.79128 1.85952 1.89856 1 1 C 1S 0.00000 0.01532 0.00000 -0.00845 -0.07492 2 2S 0.00000 0.22506 0.00000 0.19584 -1.21731 3 2PX 0.00000 0.00000 0.22050 0.00000 0.00000 4 2PY 0.00000 -0.08050 0.00000 0.00058 0.07481 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 -0.32033 0.00000 0.05235 10.96530 7 3PX 0.00000 0.00000 -0.26657 0.00000 0.00000 8 3PY 0.00000 -0.06296 0.00000 0.21377 -6.97120 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 -0.14919 0.00000 -0.29946 0.00376 11 4YY 0.00000 -0.16816 0.00000 0.35341 0.03984 12 4ZZ 0.00000 0.42803 0.00000 -0.00937 0.09337 13 4XY 0.00000 0.00000 0.36791 0.00000 0.00000 14 4XZ -0.11470 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.01532 0.00000 -0.00845 0.07492 17 2S 0.00000 0.22506 0.00000 0.19584 1.21731 18 2PX 0.00000 -0.06972 -0.11025 0.00050 -0.06478 19 2PY 0.00000 -0.04025 0.19096 0.00029 -0.03740 20 2PZ 0.11507 0.00000 0.00000 0.00000 0.00000 21 3S 0.00000 -0.32033 0.00000 0.05235 -10.96530 22 3PX 0.00000 -0.05452 0.13328 0.18513 6.03724 23 3PY 0.00000 -0.03148 -0.23085 0.10689 3.48560 24 3PZ -0.05132 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00000 -0.16342 -0.27593 0.19019 -0.03082 26 4YY 0.00000 -0.15393 0.27593 -0.13624 -0.01278 27 4ZZ 0.00000 0.42803 0.00000 -0.00937 -0.09337 28 4XY 0.00000 -0.00948 0.18395 0.32644 -0.01804 29 4XZ 0.36288 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.27573 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 0.01532 0.00000 -0.00845 0.07492 32 2S 0.00000 0.22506 0.00000 0.19584 1.21731 33 2PX 0.00000 0.06972 -0.11025 -0.00050 0.06478 34 2PY 0.00000 -0.04025 -0.19096 0.00029 -0.03740 35 2PZ -0.11507 0.00000 0.00000 0.00000 0.00000 36 3S 0.00000 -0.32033 0.00000 0.05235 -10.96530 37 3PX 0.00000 0.05452 0.13328 -0.18513 -6.03724 38 3PY 0.00000 -0.03148 0.23085 0.10689 3.48560 39 3PZ 0.05132 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00000 -0.16342 0.27593 0.19019 -0.03082 41 4YY 0.00000 -0.15393 -0.27593 -0.13624 -0.01278 42 4ZZ 0.00000 0.42803 0.00000 -0.00937 -0.09337 43 4XY 0.00000 0.00948 0.18395 -0.32644 0.01804 44 4XZ 0.36288 0.00000 0.00000 0.00000 0.00000 45 4YZ -0.27573 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.01532 0.00000 -0.00845 -0.07492 47 2S 0.00000 0.22506 0.00000 0.19584 -1.21731 48 2PX 0.00000 -0.06972 -0.11025 0.00050 0.06478 49 2PY 0.00000 0.04025 -0.19096 -0.00029 -0.03740 50 2PZ 0.11507 0.00000 0.00000 0.00000 0.00000 51 3S 0.00000 -0.32033 0.00000 0.05235 10.96530 52 3PX 0.00000 -0.05452 0.13328 0.18513 -6.03724 53 3PY 0.00000 0.03148 0.23085 -0.10689 3.48560 54 3PZ -0.05132 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00000 -0.16342 -0.27593 0.19019 0.03082 56 4YY 0.00000 -0.15393 0.27593 -0.13624 0.01278 57 4ZZ 0.00000 0.42803 0.00000 -0.00937 0.09337 58 4XY 0.00000 0.00948 -0.18395 -0.32644 -0.01804 59 4XZ 0.36288 0.00000 0.00000 0.00000 0.00000 60 4YZ -0.27573 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.01532 0.00000 -0.00845 0.07492 62 2S 0.00000 0.22506 0.00000 0.19584 1.21731 63 2PX 0.00000 0.00000 0.22050 0.00000 0.00000 64 2PY 0.00000 0.08050 0.00000 -0.00058 0.07481 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00000 -0.32033 0.00000 0.05235 -10.96530 67 3PX 0.00000 0.00000 -0.26657 0.00000 0.00000 68 3PY 0.00000 0.06296 0.00000 -0.21377 -6.97120 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00000 -0.14919 0.00000 -0.29946 -0.00376 71 4YY 0.00000 -0.16816 0.00000 0.35341 -0.03984 72 4ZZ 0.00000 0.42803 0.00000 -0.00937 -0.09337 73 4XY 0.00000 0.00000 -0.36791 0.00000 0.00000 74 4XZ -0.11470 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.01532 0.00000 -0.00845 -0.07492 77 2S 0.00000 0.22506 0.00000 0.19584 -1.21731 78 2PX 0.00000 0.06972 -0.11025 -0.00050 -0.06478 79 2PY 0.00000 0.04025 0.19096 -0.00029 -0.03740 80 2PZ -0.11507 0.00000 0.00000 0.00000 0.00000 81 3S 0.00000 -0.32033 0.00000 0.05235 10.96530 82 3PX 0.00000 0.05452 0.13328 -0.18513 6.03724 83 3PY 0.00000 0.03148 -0.23085 -0.10689 3.48560 84 3PZ 0.05132 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00000 -0.16342 0.27593 0.19019 0.03082 86 4YY 0.00000 -0.15393 -0.27593 -0.13624 0.01278 87 4ZZ 0.00000 0.42803 0.00000 -0.00937 0.09337 88 4XY 0.00000 -0.00948 -0.18395 0.32644 0.01804 89 4XZ 0.36288 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.27573 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.14856 0.00000 -0.34443 0.45530 92 2S 0.00000 0.11790 0.00000 -0.02257 1.55584 93 8 H 1S 0.00000 0.14856 0.00000 -0.34443 -0.45530 94 2S 0.00000 0.11790 0.00000 -0.02257 -1.55584 95 9 H 1S 0.00000 0.14856 0.00000 -0.34443 -0.45530 96 2S 0.00000 0.11790 0.00000 -0.02257 -1.55584 97 10 H 1S 0.00000 0.14856 0.00000 -0.34443 -0.45530 98 2S 0.00000 0.11790 0.00000 -0.02257 -1.55584 99 11 H 1S 0.00000 0.14856 0.00000 -0.34443 0.45530 100 2S 0.00000 0.11790 0.00000 -0.02257 1.55584 101 12 H 1S 0.00000 0.14856 0.00000 -0.34443 0.45530 102 2S 0.00000 0.11790 0.00000 -0.02257 1.55584 76 77 78 79 80 (E1U)--V (E1U)--V (E2G)--V (E2G)--V (E2U)--V EIGENVALUES -- 1.97656 1.97656 2.06881 2.06881 2.15281 1 1 C 1S 0.00000 -0.00996 0.00166 0.00000 0.00000 2 2S 0.00000 -0.16327 -0.50125 0.00000 0.00000 3 2PX 0.22944 0.00000 0.00000 0.10209 0.00000 4 2PY 0.00000 0.16377 0.32842 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.86909 0.51910 0.00000 0.00000 7 3PX -0.69420 0.00000 0.00000 -0.27647 0.00000 8 3PY 0.00000 0.20517 -0.43129 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 -0.26735 -0.11057 0.00000 0.00000 11 4YY 0.00000 0.58165 0.18427 0.00000 0.00000 12 4ZZ 0.00000 -0.27269 -0.18167 0.00000 0.00000 13 4XY -0.03514 0.00000 0.00000 0.53472 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.32724 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.00862 -0.00498 -0.00083 -0.00144 0.00000 17 2S -0.14140 -0.08164 0.25062 0.43409 0.00000 18 2PX 0.18019 -0.02843 -0.09801 -0.27184 0.00000 19 2PY -0.02843 0.21302 -0.15867 -0.09801 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 -0.04024 21 3S 0.75266 0.43455 -0.25955 -0.44956 0.00000 22 3PX -0.01967 0.38944 0.06704 0.39258 0.00000 23 3PY 0.38944 -0.46936 0.31517 0.06704 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.27672 25 4XX 0.30674 0.20752 0.29203 -0.29627 0.00000 26 4YY -0.03454 -0.05037 -0.32888 0.23244 0.00000 27 4ZZ -0.23616 -0.13635 0.09083 0.15733 0.00000 28 4XY 0.37641 0.19704 -0.30525 0.00601 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.35968 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.39659 31 3 C 1S 0.00862 -0.00498 -0.00083 0.00144 0.00000 32 2S 0.14140 -0.08164 0.25062 -0.43409 0.00000 33 2PX 0.18019 0.02843 0.09801 -0.27184 0.00000 34 2PY 0.02843 0.21302 -0.15867 0.09801 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.04024 36 3S -0.75266 0.43455 -0.25955 0.44956 0.00000 37 3PX -0.01967 -0.38944 -0.06704 0.39258 0.00000 38 3PY -0.38944 -0.46936 0.31517 -0.06704 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.27672 40 4XX -0.30674 0.20752 0.29203 0.29627 0.00000 41 4YY 0.03454 -0.05037 -0.32888 -0.23244 0.00000 42 4ZZ 0.23616 -0.13635 0.09083 -0.15733 0.00000 43 4XY 0.37641 -0.19704 0.30525 0.00601 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.35968 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.39659 46 4 C 1S -0.00862 0.00498 -0.00083 0.00144 0.00000 47 2S -0.14140 0.08164 0.25062 -0.43409 0.00000 48 2PX 0.18019 0.02843 -0.09801 0.27184 0.00000 49 2PY 0.02843 0.21302 0.15867 -0.09801 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.04024 51 3S 0.75266 -0.43455 -0.25955 0.44956 0.00000 52 3PX -0.01967 -0.38944 0.06704 -0.39258 0.00000 53 3PY -0.38944 -0.46936 -0.31517 0.06704 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.27672 55 4XX 0.30674 -0.20752 0.29203 0.29627 0.00000 56 4YY -0.03454 0.05037 -0.32888 -0.23244 0.00000 57 4ZZ -0.23616 0.13635 0.09083 -0.15733 0.00000 58 4XY -0.37641 0.19704 0.30525 0.00601 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 -0.35968 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.39659 61 5 C 1S 0.00000 0.00996 0.00166 0.00000 0.00000 62 2S 0.00000 0.16327 -0.50125 0.00000 0.00000 63 2PX 0.22944 0.00000 0.00000 -0.10209 0.00000 64 2PY 0.00000 0.16377 -0.32842 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00000 -0.86909 0.51910 0.00000 0.00000 67 3PX -0.69420 0.00000 0.00000 0.27647 0.00000 68 3PY 0.00000 0.20517 0.43129 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00000 0.26735 -0.11057 0.00000 0.00000 71 4YY 0.00000 -0.58165 0.18427 0.00000 0.00000 72 4ZZ 0.00000 0.27269 -0.18167 0.00000 0.00000 73 4XY 0.03514 0.00000 0.00000 0.53472 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 -0.32724 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00862 0.00498 -0.00083 -0.00144 0.00000 77 2S 0.14140 0.08164 0.25062 0.43409 0.00000 78 2PX 0.18019 -0.02843 0.09801 0.27184 0.00000 79 2PY -0.02843 0.21302 0.15867 0.09801 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 -0.04024 81 3S -0.75266 -0.43455 -0.25955 -0.44956 0.00000 82 3PX -0.01967 0.38944 -0.06704 -0.39258 0.00000 83 3PY 0.38944 -0.46936 -0.31517 -0.06704 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.27672 85 4XX -0.30674 -0.20752 0.29203 -0.29627 0.00000 86 4YY 0.03454 0.05037 -0.32888 0.23244 0.00000 87 4ZZ 0.23616 0.13635 0.09083 0.15733 0.00000 88 4XY -0.37641 -0.19704 -0.30525 0.00601 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 -0.35968 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.39659 91 7 H 1S 0.00000 -0.56466 -0.14952 0.00000 0.00000 92 2S 0.00000 0.00472 0.11609 0.00000 0.00000 93 8 H 1S 0.00000 0.56466 -0.14952 0.00000 0.00000 94 2S 0.00000 -0.00472 0.11609 0.00000 0.00000 95 9 H 1S -0.48901 -0.28233 0.07476 0.12949 0.00000 96 2S 0.00409 0.00236 -0.05804 -0.10054 0.00000 97 10 H 1S 0.48901 -0.28233 0.07476 -0.12949 0.00000 98 2S -0.00409 0.00236 -0.05804 0.10054 0.00000 99 11 H 1S -0.48901 0.28233 0.07476 -0.12949 0.00000 100 2S 0.00409 -0.00236 -0.05804 0.10054 0.00000 101 12 H 1S 0.48901 0.28233 0.07476 0.12949 0.00000 102 2S -0.00409 -0.00236 -0.05804 -0.10054 0.00000 81 82 83 84 85 (E2U)--V (E1U)--V (E1U)--V (E1G)--V (E1G)--V EIGENVALUES -- 2.15281 2.15688 2.15688 2.31118 2.31118 1 1 C 1S 0.00000 -0.03943 0.00000 0.00000 0.00000 2 2S 0.00000 -0.54908 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 -0.32509 0.00000 0.00000 4 2PY 0.00000 0.18820 0.00000 0.00000 0.00000 5 2PZ -0.04647 0.00000 0.00000 -0.09992 0.00000 6 3S 0.00000 0.77938 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.23195 0.00000 0.00000 8 3PY 0.00000 -0.68955 0.00000 0.00000 0.00000 9 3PZ -0.31953 0.00000 0.00000 -0.08465 0.00000 10 4XX 0.00000 0.46869 0.00000 0.00000 0.00000 11 4YY 0.00000 -0.03694 0.00000 0.00000 0.00000 12 4ZZ 0.00000 -0.54868 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 -0.03832 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.68731 15 4YZ 0.58865 0.00000 0.00000 0.18835 0.00000 16 2 C 1S 0.00000 -0.01971 -0.03414 0.00000 0.00000 17 2S 0.00000 -0.27454 -0.47552 0.00000 0.00000 18 2PX 0.00000 0.22226 0.05988 0.00000 0.00000 19 2PY 0.00000 -0.19677 0.22226 0.00000 0.00000 20 2PZ 0.02323 0.00000 0.00000 -0.04996 -0.08653 21 3S 0.00000 0.38969 0.67496 0.00000 0.00000 22 3PX 0.00000 -0.19815 -0.57515 0.00000 0.00000 23 3PY 0.00000 -0.34635 -0.19815 0.00000 0.00000 24 3PZ 0.15977 0.00000 0.00000 -0.04232 -0.07331 25 4XX 0.00000 0.06962 0.06312 0.00000 0.00000 26 4YY 0.00000 0.14626 0.31080 0.00000 0.00000 27 4ZZ 0.00000 -0.27434 -0.47517 0.00000 0.00000 28 4XY 0.00000 -0.14300 -0.20937 0.00000 0.00000 29 4XZ -0.39659 0.00000 0.00000 -0.21606 0.31309 30 4YZ 0.09827 0.00000 0.00000 0.56257 -0.21606 31 3 C 1S 0.00000 -0.01971 0.03414 0.00000 0.00000 32 2S 0.00000 -0.27454 0.47552 0.00000 0.00000 33 2PX 0.00000 -0.22226 0.05988 0.00000 0.00000 34 2PY 0.00000 -0.19677 -0.22226 0.00000 0.00000 35 2PZ 0.02323 0.00000 0.00000 -0.04996 0.08653 36 3S 0.00000 0.38969 -0.67496 0.00000 0.00000 37 3PX 0.00000 0.19815 -0.57515 0.00000 0.00000 38 3PY 0.00000 -0.34635 0.19815 0.00000 0.00000 39 3PZ 0.15977 0.00000 0.00000 -0.04232 0.07331 40 4XX 0.00000 0.06962 -0.06312 0.00000 0.00000 41 4YY 0.00000 0.14626 -0.31080 0.00000 0.00000 42 4ZZ 0.00000 -0.27434 0.47517 0.00000 0.00000 43 4XY 0.00000 0.14300 -0.20937 0.00000 0.00000 44 4XZ 0.39659 0.00000 0.00000 0.21606 0.31309 45 4YZ 0.09827 0.00000 0.00000 0.56257 0.21606 46 4 C 1S 0.00000 0.01971 -0.03414 0.00000 0.00000 47 2S 0.00000 0.27454 -0.47552 0.00000 0.00000 48 2PX 0.00000 -0.22226 0.05988 0.00000 0.00000 49 2PY 0.00000 -0.19677 -0.22226 0.00000 0.00000 50 2PZ 0.02323 0.00000 0.00000 0.04996 -0.08653 51 3S 0.00000 -0.38969 0.67496 0.00000 0.00000 52 3PX 0.00000 0.19815 -0.57515 0.00000 0.00000 53 3PY 0.00000 -0.34635 0.19815 0.00000 0.00000 54 3PZ 0.15977 0.00000 0.00000 0.04232 -0.07331 55 4XX 0.00000 -0.06962 0.06312 0.00000 0.00000 56 4YY 0.00000 -0.14626 0.31080 0.00000 0.00000 57 4ZZ 0.00000 0.27434 -0.47517 0.00000 0.00000 58 4XY 0.00000 -0.14300 0.20937 0.00000 0.00000 59 4XZ -0.39659 0.00000 0.00000 0.21606 0.31309 60 4YZ -0.09827 0.00000 0.00000 0.56257 0.21606 61 5 C 1S 0.00000 0.03943 0.00000 0.00000 0.00000 62 2S 0.00000 0.54908 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 -0.32509 0.00000 0.00000 64 2PY 0.00000 0.18820 0.00000 0.00000 0.00000 65 2PZ -0.04647 0.00000 0.00000 0.09992 0.00000 66 3S 0.00000 -0.77938 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 -0.23195 0.00000 0.00000 68 3PY 0.00000 -0.68955 0.00000 0.00000 0.00000 69 3PZ -0.31953 0.00000 0.00000 0.08465 0.00000 70 4XX 0.00000 -0.46869 0.00000 0.00000 0.00000 71 4YY 0.00000 0.03694 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.54868 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.03832 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.68731 75 4YZ -0.58865 0.00000 0.00000 0.18835 0.00000 76 6 C 1S 0.00000 0.01971 0.03414 0.00000 0.00000 77 2S 0.00000 0.27454 0.47552 0.00000 0.00000 78 2PX 0.00000 0.22226 0.05988 0.00000 0.00000 79 2PY 0.00000 -0.19677 0.22226 0.00000 0.00000 80 2PZ 0.02323 0.00000 0.00000 0.04996 0.08653 81 3S 0.00000 -0.38969 -0.67496 0.00000 0.00000 82 3PX 0.00000 -0.19815 -0.57515 0.00000 0.00000 83 3PY 0.00000 -0.34635 -0.19815 0.00000 0.00000 84 3PZ 0.15977 0.00000 0.00000 0.04232 0.07331 85 4XX 0.00000 -0.06962 -0.06312 0.00000 0.00000 86 4YY 0.00000 -0.14626 -0.31080 0.00000 0.00000 87 4ZZ 0.00000 0.27434 0.47517 0.00000 0.00000 88 4XY 0.00000 0.14300 0.20937 0.00000 0.00000 89 4XZ 0.39659 0.00000 0.00000 -0.21606 0.31309 90 4YZ -0.09827 0.00000 0.00000 0.56257 -0.21606 91 7 H 1S 0.00000 0.06508 0.00000 0.00000 0.00000 92 2S 0.00000 0.20585 0.00000 0.00000 0.00000 93 8 H 1S 0.00000 -0.06508 0.00000 0.00000 0.00000 94 2S 0.00000 -0.20585 0.00000 0.00000 0.00000 95 9 H 1S 0.00000 0.03254 0.05636 0.00000 0.00000 96 2S 0.00000 0.10293 0.17828 0.00000 0.00000 97 10 H 1S 0.00000 0.03254 -0.05636 0.00000 0.00000 98 2S 0.00000 0.10293 -0.17828 0.00000 0.00000 99 11 H 1S 0.00000 -0.03254 0.05636 0.00000 0.00000 100 2S 0.00000 -0.10293 0.17828 0.00000 0.00000 101 12 H 1S 0.00000 -0.03254 -0.05636 0.00000 0.00000 102 2S 0.00000 -0.10293 -0.17828 0.00000 0.00000 86 87 88 89 90 (B2G)--V (E2G)--V (E2G)--V (A1U)--V (E2G)--V EIGENVALUES -- 2.32373 2.54741 2.54741 2.66017 2.70976 1 1 C 1S 0.00000 -0.08579 0.00000 0.00000 -0.03958 2 2S 0.00000 -0.26639 0.00000 0.00000 0.06673 3 2PX 0.00000 0.00000 -0.26273 0.00000 0.00000 4 2PY 0.00000 -0.14836 0.00000 0.00000 -0.09810 5 2PZ -0.02868 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 3.05664 0.00000 0.00000 0.85456 7 3PX 0.00000 0.00000 -0.60888 0.00000 0.00000 8 3PY 0.00000 -1.45384 0.00000 0.00000 -0.54650 9 3PZ -0.37762 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.28611 0.00000 0.00000 0.73850 11 4YY 0.00000 0.42963 0.00000 0.00000 -0.58782 12 4ZZ 0.00000 -0.70120 0.00000 0.00000 -0.24464 13 4XY 0.00000 0.00000 0.34399 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.55436 0.00000 15 4YZ 0.49199 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.04289 -0.07429 0.00000 0.01979 17 2S 0.00000 0.13319 -0.23070 0.00000 -0.03337 18 2PX 0.00000 0.17801 -0.04558 0.00000 0.20883 19 2PY 0.00000 -0.15996 -0.17801 0.00000 -0.26361 20 2PZ 0.02868 0.00000 0.00000 0.00000 0.00000 21 3S 0.00000 -1.52832 2.64712 0.00000 -0.42728 22 3PX 0.00000 0.89318 -0.93816 0.00000 0.25111 23 3PY 0.00000 -0.09320 -0.89318 0.00000 0.11156 24 3PZ 0.37762 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00000 -0.42030 0.21200 0.00000 0.16266 26 4YY 0.00000 0.06243 0.40785 0.00000 -0.23800 27 4ZZ 0.00000 0.35060 -0.60726 0.00000 0.12232 28 4XY 0.00000 0.11307 0.14814 0.00000 0.30855 29 4XZ -0.42608 0.00000 0.00000 0.27718 0.00000 30 4YZ -0.24600 0.00000 0.00000 -0.48009 0.00000 31 3 C 1S 0.00000 0.04289 0.07429 0.00000 0.01979 32 2S 0.00000 0.13319 0.23070 0.00000 -0.03337 33 2PX 0.00000 -0.17801 -0.04558 0.00000 -0.20883 34 2PY 0.00000 -0.15996 0.17801 0.00000 -0.26361 35 2PZ 0.02868 0.00000 0.00000 0.00000 0.00000 36 3S 0.00000 -1.52832 -2.64712 0.00000 -0.42728 37 3PX 0.00000 -0.89318 -0.93816 0.00000 -0.25111 38 3PY 0.00000 -0.09320 0.89318 0.00000 0.11156 39 3PZ 0.37762 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00000 -0.42030 -0.21200 0.00000 0.16266 41 4YY 0.00000 0.06243 -0.40785 0.00000 -0.23800 42 4ZZ 0.00000 0.35060 0.60726 0.00000 0.12232 43 4XY 0.00000 -0.11307 0.14814 0.00000 -0.30855 44 4XZ 0.42608 0.00000 0.00000 0.27718 0.00000 45 4YZ -0.24600 0.00000 0.00000 0.48009 0.00000 46 4 C 1S 0.00000 0.04289 0.07429 0.00000 0.01979 47 2S 0.00000 0.13319 0.23070 0.00000 -0.03337 48 2PX 0.00000 0.17801 0.04558 0.00000 0.20883 49 2PY 0.00000 0.15996 -0.17801 0.00000 0.26361 50 2PZ -0.02868 0.00000 0.00000 0.00000 0.00000 51 3S 0.00000 -1.52832 -2.64712 0.00000 -0.42728 52 3PX 0.00000 0.89318 0.93816 0.00000 0.25111 53 3PY 0.00000 0.09320 -0.89318 0.00000 -0.11156 54 3PZ -0.37762 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00000 -0.42030 -0.21200 0.00000 0.16266 56 4YY 0.00000 0.06243 -0.40785 0.00000 -0.23800 57 4ZZ 0.00000 0.35060 0.60726 0.00000 0.12232 58 4XY 0.00000 -0.11307 0.14814 0.00000 -0.30855 59 4XZ 0.42608 0.00000 0.00000 -0.27718 0.00000 60 4YZ -0.24600 0.00000 0.00000 -0.48009 0.00000 61 5 C 1S 0.00000 -0.08579 0.00000 0.00000 -0.03958 62 2S 0.00000 -0.26639 0.00000 0.00000 0.06673 63 2PX 0.00000 0.00000 0.26273 0.00000 0.00000 64 2PY 0.00000 0.14836 0.00000 0.00000 0.09810 65 2PZ 0.02868 0.00000 0.00000 0.00000 0.00000 66 3S 0.00000 3.05664 0.00000 0.00000 0.85456 67 3PX 0.00000 0.00000 0.60888 0.00000 0.00000 68 3PY 0.00000 1.45384 0.00000 0.00000 0.54650 69 3PZ 0.37762 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00000 0.28611 0.00000 0.00000 0.73850 71 4YY 0.00000 0.42963 0.00000 0.00000 -0.58782 72 4ZZ 0.00000 -0.70120 0.00000 0.00000 -0.24464 73 4XY 0.00000 0.00000 0.34399 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 -0.55436 0.00000 75 4YZ 0.49199 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.04289 -0.07429 0.00000 0.01979 77 2S 0.00000 0.13319 -0.23070 0.00000 -0.03337 78 2PX 0.00000 -0.17801 0.04558 0.00000 -0.20883 79 2PY 0.00000 0.15996 0.17801 0.00000 0.26361 80 2PZ -0.02868 0.00000 0.00000 0.00000 0.00000 81 3S 0.00000 -1.52832 2.64712 0.00000 -0.42728 82 3PX 0.00000 -0.89318 0.93816 0.00000 -0.25111 83 3PY 0.00000 0.09320 0.89318 0.00000 -0.11156 84 3PZ -0.37762 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00000 -0.42030 0.21200 0.00000 0.16266 86 4YY 0.00000 0.06243 0.40785 0.00000 -0.23800 87 4ZZ 0.00000 0.35060 -0.60726 0.00000 0.12232 88 4XY 0.00000 0.11307 0.14814 0.00000 0.30855 89 4XZ -0.42608 0.00000 0.00000 -0.27718 0.00000 90 4YZ -0.24600 0.00000 0.00000 0.48009 0.00000 91 7 H 1S 0.00000 -0.25835 0.00000 0.00000 0.32568 92 2S 0.00000 0.42074 0.00000 0.00000 -0.00610 93 8 H 1S 0.00000 -0.25835 0.00000 0.00000 0.32568 94 2S 0.00000 0.42074 0.00000 0.00000 -0.00610 95 9 H 1S 0.00000 0.12917 -0.22374 0.00000 -0.16284 96 2S 0.00000 -0.21037 0.36437 0.00000 0.00305 97 10 H 1S 0.00000 0.12917 0.22374 0.00000 -0.16284 98 2S 0.00000 -0.21037 -0.36437 0.00000 0.00305 99 11 H 1S 0.00000 0.12917 0.22374 0.00000 -0.16284 100 2S 0.00000 -0.21037 -0.36437 0.00000 0.00305 101 12 H 1S 0.00000 0.12917 -0.22374 0.00000 -0.16284 102 2S 0.00000 -0.21037 0.36437 0.00000 0.00305 91 92 93 94 95 (E2G)--V (E1U)--V (E1U)--V (B1U)--V (A2G)--V EIGENVALUES -- 2.70976 2.72375 2.72375 2.76174 3.01887 1 1 C 1S 0.00000 0.00000 -0.02550 -0.09874 0.00000 2 2S 0.00000 0.00000 0.18298 -0.61665 0.00000 3 2PX -0.38418 0.40681 0.00000 0.00000 0.40887 4 2PY 0.00000 0.00000 -0.25640 -0.12861 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 1.20856 7.39054 0.00000 7 3PX -0.03342 1.28772 0.00000 0.00000 1.77932 8 3PY 0.00000 0.00000 -0.10074 -4.11784 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 0.19081 0.14826 0.00000 11 4YY 0.00000 0.00000 0.10416 0.43759 0.00000 12 4ZZ 0.00000 0.00000 -0.16117 -0.53039 0.00000 13 4XY -0.05317 -0.87100 0.00000 0.00000 -0.71710 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.03427 0.02209 -0.01275 0.09874 0.00000 17 2S 0.05779 -0.15846 0.09149 0.61665 0.00000 18 2PX 0.02247 0.29400 0.06513 0.11138 0.20444 19 2PY -0.20883 -0.06513 -0.36921 0.06431 -0.35409 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.74007 -1.04664 0.60428 -7.39054 0.00000 22 3PX -0.40152 0.39748 0.51398 3.56616 0.88966 23 3PY -0.25111 -0.51398 -0.99098 2.05892 -1.54093 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.20197 -0.43559 -0.50282 -0.36526 -0.53782 26 4YY 0.33246 0.18014 0.65031 -0.22059 0.53782 27 4ZZ -0.21187 0.13958 -0.08059 0.53039 0.00000 28 4XY -0.58761 0.25527 0.35550 -0.14466 0.35855 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.03427 -0.02209 -0.01275 0.09874 0.00000 32 2S -0.05779 0.15846 0.09149 0.61665 0.00000 33 2PX 0.02247 0.29400 -0.06513 -0.11138 0.20444 34 2PY 0.20883 0.06513 -0.36921 0.06431 0.35409 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.74007 1.04664 0.60428 -7.39054 0.00000 37 3PX -0.40152 0.39748 -0.51398 -3.56616 0.88966 38 3PY 0.25111 0.51398 -0.99098 2.05892 1.54093 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.20197 0.43559 -0.50282 -0.36526 0.53782 41 4YY -0.33246 -0.18014 0.65031 -0.22059 -0.53782 42 4ZZ 0.21187 -0.13958 -0.08059 0.53039 0.00000 43 4XY -0.58761 0.25527 -0.35550 0.14466 0.35855 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.03427 0.02209 0.01275 -0.09874 0.00000 47 2S -0.05779 -0.15846 -0.09149 -0.61665 0.00000 48 2PX -0.02247 0.29400 -0.06513 -0.11138 -0.20444 49 2PY -0.20883 0.06513 -0.36921 0.06431 -0.35409 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.74007 -1.04664 -0.60428 7.39054 0.00000 52 3PX 0.40152 0.39748 -0.51398 -3.56616 -0.88966 53 3PY -0.25111 0.51398 -0.99098 2.05892 -1.54093 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.20197 -0.43559 0.50282 0.36526 0.53782 56 4YY -0.33246 0.18014 -0.65031 0.22059 -0.53782 57 4ZZ 0.21187 0.13958 0.08059 -0.53039 0.00000 58 4XY -0.58761 -0.25527 0.35550 -0.14466 0.35855 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.02550 0.09874 0.00000 62 2S 0.00000 0.00000 -0.18298 0.61665 0.00000 63 2PX 0.38418 0.40681 0.00000 0.00000 -0.40887 64 2PY 0.00000 0.00000 -0.25640 -0.12861 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00000 0.00000 -1.20856 -7.39054 0.00000 67 3PX 0.03342 1.28772 0.00000 0.00000 -1.77932 68 3PY 0.00000 0.00000 -0.10074 -4.11784 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00000 0.00000 -0.19081 -0.14826 0.00000 71 4YY 0.00000 0.00000 -0.10416 -0.43759 0.00000 72 4ZZ 0.00000 0.00000 0.16117 0.53039 0.00000 73 4XY -0.05317 0.87100 0.00000 0.00000 -0.71710 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S -0.03427 -0.02209 0.01275 -0.09874 0.00000 77 2S 0.05779 0.15846 -0.09149 -0.61665 0.00000 78 2PX -0.02247 0.29400 0.06513 0.11138 -0.20444 79 2PY 0.20883 -0.06513 -0.36921 0.06431 0.35409 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.74007 1.04664 -0.60428 7.39054 0.00000 82 3PX 0.40152 0.39748 0.51398 3.56616 -0.88966 83 3PY 0.25111 -0.51398 -0.99098 2.05892 1.54093 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.20197 0.43559 0.50282 0.36526 -0.53782 86 4YY 0.33246 -0.18014 -0.65031 0.22059 0.53782 87 4ZZ -0.21187 -0.13958 0.08059 -0.53039 0.00000 88 4XY -0.58761 -0.25527 -0.35550 0.14466 0.35855 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 -0.09221 -0.11695 0.00000 92 2S 0.00000 0.00000 0.05639 0.95293 0.00000 93 8 H 1S 0.00000 0.00000 0.09221 0.11695 0.00000 94 2S 0.00000 0.00000 -0.05639 -0.95293 0.00000 95 9 H 1S 0.28205 0.07986 -0.04611 0.11695 0.00000 96 2S -0.00529 -0.04884 0.02820 -0.95293 0.00000 97 10 H 1S -0.28205 -0.07986 -0.04611 0.11695 0.00000 98 2S 0.00529 0.04884 0.02820 -0.95293 0.00000 99 11 H 1S -0.28205 0.07986 0.04611 -0.11695 0.00000 100 2S 0.00529 -0.04884 -0.02820 0.95293 0.00000 101 12 H 1S 0.28205 -0.07986 0.04611 -0.11695 0.00000 102 2S -0.00529 0.04884 -0.02820 0.95293 0.00000 96 97 98 99 100 (B1U)--V (A1G)--V (E1U)--V (E1U)--V (E2G)--V EIGENVALUES -- 3.41649 4.08748 4.11864 4.11864 4.33115 1 1 C 1S -0.07548 -0.19008 -0.28081 0.00000 -0.28155 2 2S -0.07204 1.30399 1.72493 0.00000 1.64744 3 2PX 0.00000 0.00000 0.00000 0.18837 0.00000 4 2PY -0.10613 -0.05499 0.03488 0.00000 0.15872 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 4.16796 0.36673 0.81675 0.00000 1.79176 7 3PX 0.00000 0.00000 0.00000 -0.12756 0.00000 8 3PY -2.33721 0.06148 -0.09351 0.00000 -0.36287 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.68890 -0.66736 -1.05086 0.00000 -1.35207 11 4YY -0.47768 -0.74539 -1.06083 0.00000 -1.11885 12 4ZZ -0.31386 -0.73565 -1.09152 0.00000 -1.04943 13 4XY 0.00000 0.00000 0.00000 -0.14491 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.07548 -0.19008 -0.14041 -0.24319 0.14078 17 2S 0.07204 1.30399 0.86246 1.49383 -0.82372 18 2PX 0.09191 -0.04762 -0.06646 0.07325 -0.15196 19 2PY 0.05307 -0.02749 0.15000 -0.06646 0.10448 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -4.16796 0.36673 0.40837 0.70732 -0.89588 22 3PX 2.02408 0.05324 0.01475 -0.10202 0.24068 23 3PY 1.16860 0.03074 -0.11905 0.01475 -0.05399 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.18604 -0.72589 -0.43505 -0.97089 0.68453 26 4YY -0.39725 -0.68687 -0.62080 -0.85789 0.55093 27 4ZZ 0.31386 -0.73565 -0.54576 -0.94528 0.52472 28 4XY 0.58329 -0.03902 -0.06524 0.03191 -0.12227 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.07548 -0.19008 -0.14041 0.24319 0.14078 32 2S 0.07204 1.30399 0.86246 -1.49383 -0.82372 33 2PX -0.09191 0.04762 0.06646 0.07325 0.15196 34 2PY 0.05307 -0.02749 0.15000 0.06646 0.10448 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -4.16796 0.36673 0.40837 -0.70732 -0.89588 37 3PX -2.02408 -0.05324 -0.01475 -0.10202 -0.24068 38 3PY 1.16860 0.03074 -0.11905 -0.01475 -0.05399 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.18604 -0.72589 -0.43505 0.97089 0.68453 41 4YY -0.39725 -0.68687 -0.62080 0.85789 0.55093 42 4ZZ 0.31386 -0.73565 -0.54576 0.94528 0.52472 43 4XY -0.58329 0.03902 0.06524 0.03191 0.12227 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S -0.07548 -0.19008 0.14041 -0.24319 0.14078 47 2S -0.07204 1.30399 -0.86246 1.49383 -0.82372 48 2PX -0.09191 -0.04762 0.06646 0.07325 -0.15196 49 2PY 0.05307 0.02749 0.15000 0.06646 -0.10448 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 4.16796 0.36673 -0.40837 0.70732 -0.89588 52 3PX -2.02408 0.05324 -0.01475 -0.10202 0.24068 53 3PY 1.16860 -0.03074 -0.11905 -0.01475 0.05399 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.18604 -0.72589 0.43505 -0.97089 0.68453 56 4YY 0.39725 -0.68687 0.62080 -0.85789 0.55093 57 4ZZ -0.31386 -0.73565 0.54576 -0.94528 0.52472 58 4XY 0.58329 0.03902 -0.06524 -0.03191 0.12227 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.07548 -0.19008 0.28081 0.00000 -0.28155 62 2S 0.07204 1.30399 -1.72493 0.00000 1.64744 63 2PX 0.00000 0.00000 0.00000 0.18837 0.00000 64 2PY -0.10613 0.05499 0.03488 0.00000 -0.15872 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -4.16796 0.36673 -0.81675 0.00000 1.79176 67 3PX 0.00000 0.00000 0.00000 -0.12756 0.00000 68 3PY -2.33721 -0.06148 -0.09351 0.00000 0.36287 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.68890 -0.66736 1.05086 0.00000 -1.35207 71 4YY 0.47768 -0.74539 1.06083 0.00000 -1.11885 72 4ZZ 0.31386 -0.73565 1.09152 0.00000 -1.04943 73 4XY 0.00000 0.00000 0.00000 0.14491 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S -0.07548 -0.19008 0.14041 0.24319 0.14078 77 2S -0.07204 1.30399 -0.86246 -1.49383 -0.82372 78 2PX 0.09191 0.04762 -0.06646 0.07325 0.15196 79 2PY 0.05307 0.02749 0.15000 -0.06646 -0.10448 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 4.16796 0.36673 -0.40837 -0.70732 -0.89588 82 3PX 2.02408 -0.05324 0.01475 -0.10202 -0.24068 83 3PY 1.16860 -0.03074 -0.11905 0.01475 0.05399 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.18604 -0.72589 0.43505 0.97089 0.68453 86 4YY 0.39725 -0.68687 0.62080 0.85789 0.55093 87 4ZZ -0.31386 -0.73565 0.54576 0.94528 0.52472 88 4XY -0.58329 -0.03902 0.06524 -0.03191 -0.12227 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.26484 0.08830 0.11516 0.00000 0.09201 92 2S 0.39884 -0.17368 -0.17835 0.00000 -0.17184 93 8 H 1S -0.26484 0.08830 -0.11516 0.00000 0.09201 94 2S -0.39884 -0.17368 0.17835 0.00000 -0.17184 95 9 H 1S -0.26484 0.08830 0.05758 0.09973 -0.04600 96 2S -0.39884 -0.17368 -0.08917 -0.15445 0.08592 97 10 H 1S -0.26484 0.08830 0.05758 -0.09973 -0.04600 98 2S -0.39884 -0.17368 -0.08917 0.15445 0.08592 99 11 H 1S 0.26484 0.08830 -0.05758 0.09973 -0.04600 100 2S 0.39884 -0.17368 0.08917 -0.15445 0.08592 101 12 H 1S 0.26484 0.08830 -0.05758 -0.09973 -0.04600 102 2S 0.39884 -0.17368 0.08917 0.15445 0.08592 101 102 (E2G)--V (B1U)--V EIGENVALUES -- 4.33115 4.66781 1 1 C 1S 0.00000 -0.21576 2 2S 0.00000 1.00935 3 2PX 0.19221 0.00000 4 2PY 0.00000 0.16315 5 2PZ 0.00000 0.00000 6 3S 0.00000 3.56833 7 3PX -0.19295 0.00000 8 3PY 0.00000 -1.49344 9 3PZ 0.00000 0.00000 10 4XX 0.00000 -1.13268 11 4YY 0.00000 -0.80073 12 4ZZ 0.00000 -0.73574 13 4XY -0.14773 0.00000 14 4XZ 0.00000 0.00000 15 4YZ 0.00000 0.00000 16 2 C 1S -0.24383 0.21576 17 2S 1.42673 -1.00935 18 2PX 0.07099 -0.14129 19 2PY 0.15196 -0.08157 20 2PZ 0.00000 0.00000 21 3S 1.55171 -3.56833 22 3PX -0.22392 1.29336 23 3PY -0.24068 0.74672 24 3PZ 0.00000 0.00000 25 4XX -0.96405 0.88371 26 4YY -1.17583 1.04969 27 4ZZ -0.90883 0.73574 28 4XY 0.06406 -0.16597 29 4XZ 0.00000 0.00000 30 4YZ 0.00000 0.00000 31 3 C 1S 0.24383 0.21576 32 2S -1.42673 -1.00935 33 2PX 0.07099 0.14129 34 2PY -0.15196 -0.08157 35 2PZ 0.00000 0.00000 36 3S -1.55171 -3.56833 37 3PX -0.22392 -1.29336 38 3PY 0.24068 0.74672 39 3PZ 0.00000 0.00000 40 4XX 0.96405 0.88371 41 4YY 1.17583 1.04969 42 4ZZ 0.90883 0.73574 43 4XY 0.06406 0.16597 44 4XZ 0.00000 0.00000 45 4YZ 0.00000 0.00000 46 4 C 1S 0.24383 -0.21576 47 2S -1.42673 1.00935 48 2PX -0.07099 0.14129 49 2PY 0.15196 -0.08157 50 2PZ 0.00000 0.00000 51 3S -1.55171 3.56833 52 3PX 0.22392 -1.29336 53 3PY -0.24068 0.74672 54 3PZ 0.00000 0.00000 55 4XX 0.96405 -0.88371 56 4YY 1.17583 -1.04969 57 4ZZ 0.90883 -0.73574 58 4XY 0.06406 -0.16597 59 4XZ 0.00000 0.00000 60 4YZ 0.00000 0.00000 61 5 C 1S 0.00000 0.21576 62 2S 0.00000 -1.00935 63 2PX -0.19221 0.00000 64 2PY 0.00000 0.16315 65 2PZ 0.00000 0.00000 66 3S 0.00000 -3.56833 67 3PX 0.19295 0.00000 68 3PY 0.00000 -1.49344 69 3PZ 0.00000 0.00000 70 4XX 0.00000 1.13268 71 4YY 0.00000 0.80073 72 4ZZ 0.00000 0.73574 73 4XY -0.14773 0.00000 74 4XZ 0.00000 0.00000 75 4YZ 0.00000 0.00000 76 6 C 1S -0.24383 -0.21576 77 2S 1.42673 1.00935 78 2PX -0.07099 -0.14129 79 2PY -0.15196 -0.08157 80 2PZ 0.00000 0.00000 81 3S 1.55171 3.56833 82 3PX 0.22392 1.29336 83 3PY 0.24068 0.74672 84 3PZ 0.00000 0.00000 85 4XX -0.96405 -0.88371 86 4YY -1.17583 -1.04969 87 4ZZ -0.90883 -0.73574 88 4XY 0.06406 0.16597 89 4XZ 0.00000 0.00000 90 4YZ 0.00000 0.00000 91 7 H 1S 0.00000 0.08603 92 2S 0.00000 0.12933 93 8 H 1S 0.00000 -0.08603 94 2S 0.00000 -0.12933 95 9 H 1S 0.07968 -0.08603 96 2S -0.14882 -0.12933 97 10 H 1S -0.07968 -0.08603 98 2S 0.14882 -0.12933 99 11 H 1S -0.07968 0.08603 100 2S 0.14882 0.12933 101 12 H 1S 0.07968 0.08603 102 2S -0.14882 0.12933 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.847611 0.552107 0.552107 -0.031772 -0.041263 -0.031772 2 C 0.552107 4.847611 -0.031772 0.552107 -0.031772 -0.041263 3 C 0.552107 -0.031772 4.847611 -0.041263 -0.031772 0.552107 4 C -0.031772 0.552107 -0.041263 4.847611 0.552107 -0.031772 5 C -0.041263 -0.031772 -0.031772 0.552107 4.847611 0.552107 6 C -0.031772 -0.041263 0.552107 -0.031772 0.552107 4.847611 7 H 0.359123 -0.044055 -0.044055 0.004845 0.000590 0.004845 8 H 0.000590 0.004845 0.004845 -0.044055 0.359123 -0.044055 9 H -0.044055 0.359123 0.004845 -0.044055 0.004845 0.000590 10 H -0.044055 0.004845 0.359123 0.000590 0.004845 -0.044055 11 H 0.004845 -0.044055 0.000590 0.359123 -0.044055 0.004845 12 H 0.004845 0.000590 -0.044055 0.004845 -0.044055 0.359123 7 8 9 10 11 12 1 C 0.359123 0.000590 -0.044055 -0.044055 0.004845 0.004845 2 C -0.044055 0.004845 0.359123 0.004845 -0.044055 0.000590 3 C -0.044055 0.004845 0.004845 0.359123 0.000590 -0.044055 4 C 0.004845 -0.044055 -0.044055 0.000590 0.359123 0.004845 5 C 0.000590 0.359123 0.004845 0.004845 -0.044055 -0.044055 6 C 0.004845 -0.044055 0.000590 -0.044055 0.004845 0.359123 7 H 0.602678 0.000016 -0.005963 -0.005963 -0.000185 -0.000185 8 H 0.000016 0.602678 -0.000185 -0.000185 -0.005963 -0.005963 9 H -0.005963 -0.000185 0.602678 -0.000185 -0.005963 0.000016 10 H -0.005963 -0.000185 -0.000185 0.602678 0.000016 -0.005963 11 H -0.000185 -0.005963 -0.005963 0.000016 0.602678 -0.000185 12 H -0.000185 -0.005963 0.000016 -0.005963 -0.000185 0.602678 Mulliken atomic charges: 1 1 C -0.128310 2 C -0.128310 3 C -0.128310 4 C -0.128310 5 C -0.128310 6 C -0.128310 7 H 0.128310 8 H 0.128310 9 H 0.128310 10 H 0.128310 11 H 0.128310 12 H 0.128310 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 457.3281 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= -31.4036 YY= -31.4036 ZZ= -38.5673 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3879 YY= 2.3879 ZZ= -4.7758 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= -269.5452 YYYY= -269.5452 ZZZZ= -39.9949 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -89.8484 XXZZ= -60.1895 YYZZ= -60.1895 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.034434094451D+02 E-N=-9.442575105901D+02 KE= 2.299664493190D+02 Symmetry AG KE= 7.407939571370D+01 Symmetry B1G KE= 3.748182411900D+01 Symmetry B2G KE= 2.237745338304D+00 Symmetry B3G KE= 2.237745338304D+00 Symmetry AU KE=-6.487616175860D-17 Symmetry B1U KE= 1.866217129965D+00 Symmetry B2U KE= 7.177925295930D+01 Symmetry B3U KE= 4.028426872038D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -10.18705 15.86984 2 (E1U)--O -10.18678 15.87493 3 (E1U)--O -10.18678 15.87493 4 (E2G)--O -10.18622 15.88473 5 (E2G)--O -10.18622 15.88473 6 (B1U)--O -10.18595 15.89298 7 (A1G)--O -0.84711 1.48880 8 (E1U)--O -0.74029 1.60195 9 (E1U)--O -0.74029 1.60195 10 (E2G)--O -0.59787 1.46197 11 (E2G)--O -0.59787 1.46197 12 (A1G)--O -0.51930 0.94014 13 (B1U)--O -0.45946 1.30283 14 (B2U)--O -0.43846 1.44832 15 (E1U)--O -0.41756 1.21693 16 (E1U)--O -0.41756 1.21693 17 (A2U)--O -0.35985 0.93311 18 (E2G)--O -0.34032 1.39421 19 (E2G)--O -0.34032 1.39421 20 (E1G)--O -0.24643 1.11887 21 (E1G)--O -0.24643 1.11887 22 (E2U)--V 0.00402 1.35408 23 (E2U)--V 0.00402 1.35408 24 (A1G)--V 0.09127 0.90948 25 (E1U)--V 0.14524 0.95672 26 (E1U)--V 0.14524 0.95672 27 (B2G)--V 0.16481 1.64640 28 (E2G)--V 0.18255 1.20649 29 (E2G)--V 0.18255 1.20649 30 (B1U)--V 0.19120 1.12841 31 (E2G)--V 0.30347 1.48605 32 (E2G)--V 0.30347 1.48605 33 (E1U)--V 0.32002 1.52687 34 (E1U)--V 0.32002 1.52687 35 (B2U)--V 0.47450 1.45933 36 (A2U)--V 0.52733 1.99403 37 (A1G)--V 0.55023 1.68326 38 (B1U)--V 0.55111 2.92799 39 (A2G)--V 0.56550 1.92777 40 (A1G)--V 0.59243 1.50980 41 (E1G)--V 0.60189 2.03708 42 (E1G)--V 0.60189 2.03708 43 (E2G)--V 0.60301 2.47901 44 (E2G)--V 0.60301 2.47901 45 (E1U)--V 0.62723 1.97970 46 (E1U)--V 0.62723 1.97970 47 (E2U)--V 0.66778 2.19916 48 (E2U)--V 0.66778 2.19916 49 (B2G)--V 0.74531 2.23620 50 (E2G)--V 0.84131 2.74819 51 (E2G)--V 0.84131 2.74819 52 (B1U)--V 0.84263 3.03134 53 (E1U)--V 0.86583 2.49225 54 (E1U)--V 0.86583 2.49225 55 (E1U)--V 0.93976 2.47952 56 (E1U)--V 0.93976 2.47952 57 (A1G)--V 0.94175 2.62562 58 (A2G)--V 0.95947 2.94759 59 (E2G)--V 1.08296 2.07808 60 (E2G)--V 1.08296 2.07808 61 (E1U)--V 1.14351 2.28914 62 (E1U)--V 1.14351 2.28914 63 (B1U)--V 1.20258 2.38064 64 (B1G)--V 1.26198 2.39701 65 (A2U)--V 1.39554 2.52739 66 (E2G)--V 1.43810 2.50367 67 (E2G)--V 1.43810 2.50367 68 (E2U)--V 1.48756 2.66550 69 (E2U)--V 1.48756 2.66550 70 (E1G)--V 1.51553 2.69018 71 (E1G)--V 1.51553 2.69018 72 (A1G)--V 1.75752 2.92675 73 (B2U)--V 1.79128 3.16184 74 (A1G)--V 1.85952 3.21943 75 (B1U)--V 1.89856 3.03263 76 (E1U)--V 1.97656 3.48880 77 (E1U)--V 1.97656 3.48880 78 (E2G)--V 2.06881 3.66173 79 (E2G)--V 2.06881 3.66173 80 (E2U)--V 2.15281 3.33777 81 (E2U)--V 2.15281 3.33777 82 (E1U)--V 2.15688 3.55308 83 (E1U)--V 2.15688 3.55308 84 (E1G)--V 2.31118 3.55916 85 (E1G)--V 2.31118 3.55916 86 (B2G)--V 2.32373 3.53343 87 (E2G)--V 2.54741 4.05934 88 (E2G)--V 2.54741 4.05934 89 (A1U)--V 2.66017 3.92889 90 (E2G)--V 2.70976 4.45269 91 (E2G)--V 2.70976 4.45269 92 (E1U)--V 2.72375 4.55124 93 (E1U)--V 2.72375 4.55124 94 (B1U)--V 2.76174 4.17504 95 (A2G)--V 3.01887 4.94614 96 (B1U)--V 3.41649 5.22482 97 (A1G)--V 4.08748 10.19028 98 (E1U)--V 4.11864 10.19923 99 (E1U)--V 4.11864 10.19923 100 (E2G)--V 4.33115 10.12996 101 (E2G)--V 4.33115 10.12996 102 (B1U)--V 4.66781 10.39166 Total kinetic energy from orbitals= 2.299664493190D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Feb 16 21:47:28 2005, MaxMem= 16777216 cpu: 0.2 (Enter /usr/local/?????/g03/l607.exe) ******************************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: C6H6 B3LYP/6-31G*+NBO Storage needed: 31758 in NPA, 42081 in NBO ( 16776751 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99910 -10.03924 2 C 1 S Val( 2S) 0.96199 -0.16357 3 C 1 S Ryd( 3S) 0.00055 1.24567 4 C 1 S Ryd( 4S) 0.00003 3.96724 5 C 1 px Val( 2p) 1.06480 -0.02903 6 C 1 px Ryd( 3p) 0.00443 0.69771 7 C 1 py Val( 2p) 1.19665 -0.04785 8 C 1 py Ryd( 3p) 0.00522 1.12622 9 C 1 pz Val( 2p) 0.99855 -0.09636 10 C 1 pz Ryd( 3p) 0.00062 0.62629 11 C 1 dxy Ryd( 3d) 0.00061 2.39939 12 C 1 dxz Ryd( 3d) 0.00052 1.95204 13 C 1 dyz Ryd( 3d) 0.00031 1.80264 14 C 1 dx2y2 Ryd( 3d) 0.00089 2.37995 15 C 1 dz2 Ryd( 3d) 0.00043 2.27919 16 C 2 S Cor( 1S) 1.99910 -10.03924 17 C 2 S Val( 2S) 0.96199 -0.16357 18 C 2 S Ryd( 3S) 0.00055 1.24567 19 C 2 S Ryd( 4S) 0.00003 3.96724 20 C 2 px Val( 2p) 1.16369 -0.04315 21 C 2 px Ryd( 3p) 0.00502 1.01910 22 C 2 py Val( 2p) 1.09777 -0.03374 23 C 2 py Ryd( 3p) 0.00463 0.80484 24 C 2 pz Val( 2p) 0.99855 -0.09636 25 C 2 pz Ryd( 3p) 0.00062 0.62629 26 C 2 dxy Ryd( 3d) 0.00082 2.38481 27 C 2 dxz Ryd( 3d) 0.00036 1.83999 28 C 2 dyz Ryd( 3d) 0.00047 1.91469 29 C 2 dx2y2 Ryd( 3d) 0.00068 2.39453 30 C 2 dz2 Ryd( 3d) 0.00043 2.27919 31 C 3 S Cor( 1S) 1.99910 -10.03924 32 C 3 S Val( 2S) 0.96199 -0.16357 33 C 3 S Ryd( 3S) 0.00055 1.24567 34 C 3 S Ryd( 4S) 0.00003 3.96724 35 C 3 px Val( 2p) 1.16369 -0.04315 36 C 3 px Ryd( 3p) 0.00502 1.01910 37 C 3 py Val( 2p) 1.09777 -0.03374 38 C 3 py Ryd( 3p) 0.00463 0.80484 39 C 3 pz Val( 2p) 0.99855 -0.09636 40 C 3 pz Ryd( 3p) 0.00062 0.62629 41 C 3 dxy Ryd( 3d) 0.00082 2.38481 42 C 3 dxz Ryd( 3d) 0.00036 1.83999 43 C 3 dyz Ryd( 3d) 0.00047 1.91469 44 C 3 dx2y2 Ryd( 3d) 0.00068 2.39453 45 C 3 dz2 Ryd( 3d) 0.00043 2.27919 46 C 4 S Cor( 1S) 1.99910 -10.03924 47 C 4 S Val( 2S) 0.96199 -0.16357 48 C 4 S Ryd( 3S) 0.00055 1.24567 49 C 4 S Ryd( 4S) 0.00003 3.96724 50 C 4 px Val( 2p) 1.16369 -0.04315 51 C 4 px Ryd( 3p) 0.00502 1.01910 52 C 4 py Val( 2p) 1.09777 -0.03374 53 C 4 py Ryd( 3p) 0.00463 0.80484 54 C 4 pz Val( 2p) 0.99855 -0.09636 55 C 4 pz Ryd( 3p) 0.00062 0.62629 56 C 4 dxy Ryd( 3d) 0.00082 2.38481 57 C 4 dxz Ryd( 3d) 0.00036 1.83999 58 C 4 dyz Ryd( 3d) 0.00047 1.91469 59 C 4 dx2y2 Ryd( 3d) 0.00068 2.39453 60 C 4 dz2 Ryd( 3d) 0.00043 2.27919 61 C 5 S Cor( 1S) 1.99910 -10.03924 62 C 5 S Val( 2S) 0.96199 -0.16357 63 C 5 S Ryd( 3S) 0.00055 1.24567 64 C 5 S Ryd( 4S) 0.00003 3.96724 65 C 5 px Val( 2p) 1.06480 -0.02903 66 C 5 px Ryd( 3p) 0.00443 0.69771 67 C 5 py Val( 2p) 1.19665 -0.04785 68 C 5 py Ryd( 3p) 0.00522 1.12622 69 C 5 pz Val( 2p) 0.99855 -0.09636 70 C 5 pz Ryd( 3p) 0.00062 0.62629 71 C 5 dxy Ryd( 3d) 0.00061 2.39939 72 C 5 dxz Ryd( 3d) 0.00052 1.95204 73 C 5 dyz Ryd( 3d) 0.00031 1.80264 74 C 5 dx2y2 Ryd( 3d) 0.00089 2.37995 75 C 5 dz2 Ryd( 3d) 0.00043 2.27919 76 C 6 S Cor( 1S) 1.99910 -10.03924 77 C 6 S Val( 2S) 0.96199 -0.16357 78 C 6 S Ryd( 3S) 0.00055 1.24567 79 C 6 S Ryd( 4S) 0.00003 3.96724 80 C 6 px Val( 2p) 1.16369 -0.04315 81 C 6 px Ryd( 3p) 0.00502 1.01910 82 C 6 py Val( 2p) 1.09777 -0.03374 83 C 6 py Ryd( 3p) 0.00463 0.80484 84 C 6 pz Val( 2p) 0.99855 -0.09636 85 C 6 pz Ryd( 3p) 0.00062 0.62629 86 C 6 dxy Ryd( 3d) 0.00082 2.38481 87 C 6 dxz Ryd( 3d) 0.00036 1.83999 88 C 6 dyz Ryd( 3d) 0.00047 1.91469 89 C 6 dx2y2 Ryd( 3d) 0.00068 2.39453 90 C 6 dz2 Ryd( 3d) 0.00043 2.27919 91 H 7 S Val( 1S) 0.76442 0.09931 92 H 7 S Ryd( 2S) 0.00087 0.56806 93 H 8 S Val( 1S) 0.76442 0.09931 94 H 8 S Ryd( 2S) 0.00087 0.56806 95 H 9 S Val( 1S) 0.76442 0.09931 96 H 9 S Ryd( 2S) 0.00087 0.56806 97 H 10 S Val( 1S) 0.76442 0.09931 98 H 10 S Ryd( 2S) 0.00087 0.56806 99 H 11 S Val( 1S) 0.76442 0.09931 100 H 11 S Ryd( 2S) 0.00087 0.56806 101 H 12 S Val( 1S) 0.76442 0.09931 102 H 12 S Ryd( 2S) 0.00087 0.56806 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.23471 1.99910 4.22200 0.01362 6.23471 C 2 -0.23471 1.99910 4.22200 0.01362 6.23471 C 3 -0.23471 1.99910 4.22200 0.01362 6.23471 C 4 -0.23471 1.99910 4.22200 0.01362 6.23471 C 5 -0.23471 1.99910 4.22200 0.01362 6.23471 C 6 -0.23471 1.99910 4.22200 0.01362 6.23471 H 7 0.23471 0.00000 0.76442 0.00087 0.76529 H 8 0.23471 0.00000 0.76442 0.00087 0.76529 H 9 0.23471 0.00000 0.76442 0.00087 0.76529 H 10 0.23471 0.00000 0.76442 0.00087 0.76529 H 11 0.23471 0.00000 0.76442 0.00087 0.76529 H 12 0.23471 0.00000 0.76442 0.00087 0.76529 ======================================================================= * Total * 0.00000 11.99458 29.91849 0.08693 42.00000 Natural Population -------------------------------------------------------- Core 11.99458 ( 99.9548% of 12) Valence 29.91849 ( 99.7283% of 30) Natural Minimal Basis 41.91307 ( 99.7930% of 42) Natural Rydberg Basis 0.08693 ( 0.2070% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 2 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 3 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 4 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 5 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 6 [core]2S( 0.96)2p( 3.26)3p( 0.01) H 7 1S( 0.76) H 8 1S( 0.76) H 9 1S( 0.76) H 10 1S( 0.76) H 11 1S( 0.76) H 12 1S( 0.76) 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 38.77536 3.22464 6 12 0 3 3 3 0.44 2(2) 1.90 38.77536 3.22464 6 12 0 3 3 3 0.44 3(1) 1.80 38.77536 3.22464 6 12 0 3 3 3 0.44 4(2) 1.80 38.77536 3.22464 6 12 0 3 3 3 0.44 5(1) 1.70 38.77536 3.22464 6 12 0 3 3 3 0.44 6(2) 1.70 38.77536 3.22464 6 12 0 3 3 3 0.44 7(1) 1.60 40.77409 1.22591 6 15 0 0 0 3 0.44 8(2) 1.60 40.10785 1.89215 6 14 0 1 1 3 0.44 9(3) 1.60 40.77409 1.22591 6 15 0 0 0 3 0.44 10(1) 1.50 40.77409 1.22591 6 15 0 0 0 3 0.44 11(2) 1.50 40.10785 1.89215 6 14 0 1 1 3 0.44 12(3) 1.50 40.77409 1.22591 6 15 0 0 0 3 0.44 13(1) 1.60 40.77409 1.22591 6 15 0 0 0 3 0.44 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 11.99460 ( 99.955% of 12) Valence Lewis 28.77950 ( 95.932% of 30) ================== ============================ Total Lewis 40.77409 ( 97.081% of 42) ----------------------------------------------------- Valence non-Lewis 1.16650 ( 2.777% of 42) Rydberg non-Lewis 0.05941 ( 0.141% of 42) ================== ============================ Total non-Lewis 1.22591 ( 2.919% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98088) BD ( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) 0.0000 0.5933 -0.0078 0.0007 0.7063 0.0304 -0.3839 0.0193 0.0000 0.0000 -0.0150 0.0000 0.0000 0.0065 -0.0113 ( 50.00%) 0.7071* C 2 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) 0.0000 0.5933 -0.0078 0.0007 -0.6857 0.0015 0.4197 0.0360 0.0000 0.0000 -0.0131 0.0000 0.0000 0.0097 -0.0113 2. (1.98088) BD ( 1) C 1 - C 3 ( 50.00%) 0.7071* C 1 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) 0.0000 0.5933 -0.0078 0.0007 -0.7063 -0.0304 -0.3839 0.0193 0.0000 0.0000 0.0150 0.0000 0.0000 0.0065 -0.0113 ( 50.00%) 0.7071* C 3 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) 0.0000 0.5933 -0.0078 0.0007 0.6857 -0.0015 0.4197 0.0360 0.0000 0.0000 0.0131 0.0000 0.0000 0.0097 -0.0113 3. (1.66532) BD ( 2) C 1 - C 3 ( 50.00%) 0.7071* C 1 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0135 0.0000 -0.0097 -0.0173 0.0000 0.0000 ( 50.00%) 0.7071* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0135 0.0000 0.0198 -0.0003 0.0000 0.0000 4. (1.98304) BD ( 1) C 1 - H 7 ( 61.84%) 0.7864* C 1 s( 29.56%)p 2.38( 70.39%)d 0.00( 0.05%) -0.0003 0.5435 0.0126 -0.0011 0.0000 0.0000 0.8389 -0.0150 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0196 -0.0123 ( 38.16%) 0.6178* H 7 s(100.00%) 1.0000 0.0014 5. (1.98088) BD ( 1) C 2 - C 4 ( 50.00%) 0.7071* C 2 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) 0.0000 -0.5933 0.0078 -0.0007 -0.0206 -0.0319 0.8036 0.0167 0.0000 0.0000 -0.0019 0.0000 0.0000 0.0162 0.0113 ( 50.00%) 0.7071* C 4 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) 0.0000 -0.5933 0.0078 -0.0007 -0.0206 -0.0319 -0.8036 -0.0167 0.0000 0.0000 0.0019 0.0000 0.0000 0.0162 0.0113 6. (1.66532) BD ( 2) C 2 - C 4 ( 50.00%) 0.7071* C 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0135 0.0000 -0.0101 -0.0171 0.0000 0.0000 ( 50.00%) 0.7071* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0135 0.0000 -0.0101 0.0171 0.0000 0.0000 7. (1.98304) BD ( 1) C 2 - H 9 ( 61.84%) 0.7864* C 2 s( 29.56%)p 2.38( 70.39%)d 0.00( 0.05%) -0.0003 0.5435 0.0126 -0.0011 0.7265 -0.0130 0.4194 -0.0075 0.0000 0.0000 0.0170 0.0000 0.0000 0.0098 -0.0123 ( 38.16%) 0.6178* H 9 s(100.00%) 1.0000 0.0014 8. (1.98088) BD ( 1) C 3 - C 6 ( 50.00%) 0.7071* C 3 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) 0.0000 0.5933 -0.0078 0.0007 -0.0206 -0.0319 -0.8036 -0.0167 0.0000 0.0000 -0.0019 0.0000 0.0000 -0.0162 -0.0113 ( 50.00%) 0.7071* C 6 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) 0.0000 0.5933 -0.0078 0.0007 -0.0206 -0.0319 0.8036 0.0167 0.0000 0.0000 0.0019 0.0000 0.0000 -0.0162 -0.0113 9. (1.98304) BD ( 1) C 3 - H 10 ( 61.84%) 0.7864* C 3 s( 29.56%)p 2.38( 70.39%)d 0.00( 0.05%) 0.0003 -0.5435 -0.0126 0.0011 0.7265 -0.0130 -0.4194 0.0075 0.0000 0.0000 0.0170 0.0000 0.0000 -0.0098 0.0123 ( 38.16%) 0.6178* H 10 s(100.00%) -1.0000 -0.0014 10. (1.98088) BD ( 1) C 4 - C 5 ( 50.00%) 0.7071* C 4 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) 0.0000 0.5933 -0.0078 0.0007 -0.6857 0.0015 -0.4197 -0.0360 0.0000 0.0000 0.0131 0.0000 0.0000 0.0097 -0.0113 ( 50.00%) 0.7071* C 5 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) 0.0000 0.5933 -0.0078 0.0007 0.7063 0.0304 0.3839 -0.0193 0.0000 0.0000 0.0150 0.0000 0.0000 0.0065 -0.0113 11. (1.98304) BD ( 1) C 4 - H 11 ( 61.84%) 0.7864* C 4 s( 29.56%)p 2.38( 70.39%)d 0.00( 0.05%) -0.0003 0.5435 0.0126 -0.0011 0.7265 -0.0130 -0.4194 0.0075 0.0000 0.0000 -0.0170 0.0000 0.0000 0.0098 -0.0123 ( 38.16%) 0.6178* H 11 s(100.00%) 1.0000 0.0014 12. (1.98088) BD ( 1) C 5 - C 6 ( 50.00%) 0.7071* C 5 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) 0.0000 0.5933 -0.0078 0.0007 -0.7063 -0.0304 0.3839 -0.0193 0.0000 0.0000 -0.0150 0.0000 0.0000 0.0065 -0.0113 ( 50.00%) 0.7071* C 6 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) 0.0000 0.5933 -0.0078 0.0007 0.6857 -0.0015 -0.4197 -0.0360 0.0000 0.0000 -0.0131 0.0000 0.0000 0.0097 -0.0113 13. (1.66532) BD ( 2) C 5 - C 6 ( 50.00%) 0.7071* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0135 0.0000 -0.0097 0.0173 0.0000 0.0000 ( 50.00%) 0.7071* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0135 0.0000 0.0198 0.0003 0.0000 0.0000 14. (1.98304) BD ( 1) C 5 - H 8 ( 61.84%) 0.7864* C 5 s( 29.56%)p 2.38( 70.39%)d 0.00( 0.05%) 0.0003 -0.5435 -0.0126 0.0011 0.0000 0.0000 0.8389 -0.0150 0.0000 0.0000 0.0000 0.0000 0.0000 0.0196 0.0123 ( 38.16%) 0.6178* H 8 s(100.00%) -1.0000 -0.0014 15. (1.98304) BD ( 1) C 6 - H 12 ( 61.84%) 0.7864* C 6 s( 29.56%)p 2.38( 70.39%)d 0.00( 0.05%) 0.0003 -0.5435 -0.0126 0.0011 0.7265 -0.0130 0.4194 -0.0075 0.0000 0.0000 -0.0170 0.0000 0.0000 -0.0098 0.0123 ( 38.16%) 0.6178* H 12 s(100.00%) -1.0000 -0.0014 16. (1.99910) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99910) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99910) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99910) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99910) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99910) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00484) RY*( 1) C 1 s( 0.44%)p99.99( 92.10%)d16.93( 7.46%) 0.0000 -0.0125 0.0633 0.0156 0.0000 0.0000 0.0312 0.9592 0.0000 0.0000 0.0000 0.0000 0.0000 0.2710 0.0341 23. (0.00277) RY*( 2) C 1 s( 0.00%)p 1.00( 98.35%)d 0.02( 1.65%) 0.0000 0.0000 0.0000 0.0000 -0.0399 0.9909 0.0000 0.0000 0.0000 0.0000 0.1283 0.0000 0.0000 0.0000 0.0000 24. (0.00062) RY*( 3) C 1 s( 0.00%)p 1.00( 1.46%)d67.65( 98.54%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0087 -0.1204 0.0000 0.9918 0.0427 0.0000 0.0000 25. (0.00040) RY*( 4) C 1 s( 0.00%)p 1.00( 87.28%)d 0.15( 12.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0081 0.9342 0.0000 0.1277 -0.3330 0.0000 0.0000 26. (0.00023) RY*( 5) C 1 s( 96.48%)p 0.00( 0.07%)d 0.04( 3.45%) 0.0000 0.0029 0.9746 0.1223 0.0000 0.0000 -0.0202 -0.0160 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1810 0.0419 27. (0.00010) RY*( 6) C 1 s( 0.00%)p 1.00( 1.69%)d58.16( 98.31%) 0.0000 0.0000 0.0000 0.0000 0.0265 -0.1273 0.0000 0.0000 0.0000 0.0000 0.9915 0.0000 0.0000 0.0000 0.0000 28. (0.00005) RY*( 7) C 1 s( 55.51%)p 0.00( 0.15%)d 0.80( 44.34%) 29. (0.00001) RY*( 8) C 1 s( 12.29%)p 0.58( 7.12%)d 6.56( 80.59%) 30. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00( 11.30%)d 7.85( 88.70%) 31. (0.00001) RY*(10) C 1 s( 35.31%)p 0.02( 0.62%)d 1.81( 64.07%) 32. (0.00484) RY*( 1) C 2 s( 0.44%)p99.99( 92.10%)d16.93( 7.46%) 0.0000 -0.0125 0.0633 0.0156 0.0270 0.8307 0.0156 0.4796 0.0000 0.0000 -0.2347 0.0000 0.0000 -0.1355 0.0341 33. (0.00277) RY*( 2) C 2 s( 0.00%)p 1.00( 98.35%)d 0.02( 1.65%) 0.0000 0.0000 0.0000 0.0000 0.0200 -0.4955 -0.0346 0.8582 0.0000 0.0000 0.0641 0.0000 0.0000 -0.1111 0.0000 34. (0.00062) RY*( 3) C 2 s( 0.00%)p 1.00( 1.46%)d67.65( 98.54%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0087 -0.1204 0.0000 -0.4589 0.8802 0.0000 0.0000 35. (0.00040) RY*( 4) C 2 s( 0.00%)p 1.00( 87.28%)d 0.15( 12.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0081 0.9342 0.0000 -0.3522 -0.0559 0.0000 0.0000 36. (0.00023) RY*( 5) C 2 s( 96.48%)p 0.00( 0.07%)d 0.04( 3.45%) 0.0000 0.0029 0.9746 0.1223 -0.0175 -0.0138 -0.0101 -0.0080 0.0000 0.0000 0.1568 0.0000 0.0000 0.0905 0.0419 37. (0.00010) RY*( 6) C 2 s( 0.00%)p 1.00( 1.69%)d58.16( 98.31%) 0.0000 0.0000 0.0000 0.0000 0.0133 -0.0636 -0.0229 0.1102 0.0000 0.0000 -0.4958 0.0000 0.0000 0.8587 0.0000 38. (0.00005) RY*( 7) C 2 s( 55.51%)p 0.00( 0.15%)d 0.80( 44.34%) 39. (0.00001) RY*( 8) C 2 s( 5.47%)p 1.41( 7.70%)d15.87( 86.83%) 40. (0.00000) RY*( 9) C 2 s( 0.00%)p 1.00( 11.30%)d 7.85( 88.70%) 41. (0.00001) RY*(10) C 2 s( 42.14%)p 0.00( 0.03%)d 1.37( 57.83%) 42. (0.00484) RY*( 1) C 3 s( 0.44%)p99.99( 92.10%)d16.93( 7.46%) 0.0000 -0.0125 0.0633 0.0156 -0.0270 -0.8307 0.0156 0.4796 0.0000 0.0000 0.2347 0.0000 0.0000 -0.1355 0.0341 43. (0.00277) RY*( 2) C 3 s( 0.00%)p 1.00( 98.35%)d 0.02( 1.65%) 0.0000 0.0000 0.0000 0.0000 -0.0200 0.4955 -0.0346 0.8582 0.0000 0.0000 -0.0641 0.0000 0.0000 -0.1111 0.0000 44. (0.00062) RY*( 3) C 3 s( 0.00%)p 1.00( 1.46%)d67.65( 98.54%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0087 0.1204 0.0000 0.5329 0.8376 0.0000 0.0000 45. (0.00040) RY*( 4) C 3 s( 0.00%)p 1.00( 87.28%)d 0.15( 12.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0081 0.9342 0.0000 0.2245 -0.2770 0.0000 0.0000 46. (0.00023) RY*( 5) C 3 s( 96.48%)p 0.00( 0.07%)d 0.04( 3.45%) 0.0000 0.0029 0.9746 0.1223 0.0175 0.0138 -0.0101 -0.0080 0.0000 0.0000 -0.1568 0.0000 0.0000 0.0905 0.0419 47. (0.00010) RY*( 6) C 3 s( 0.00%)p 1.00( 1.69%)d58.16( 98.31%) 0.0000 0.0000 0.0000 0.0000 -0.0133 0.0636 -0.0229 0.1102 0.0000 0.0000 0.4958 0.0000 0.0000 0.8587 0.0000 48. (0.00005) RY*( 7) C 3 s( 55.51%)p 0.00( 0.15%)d 0.80( 44.34%) 49. (0.00001) RY*( 8) C 3 s( 5.48%)p 1.41( 7.70%)d15.84( 86.81%) 50. (0.00000) RY*( 9) C 3 s( 0.00%)p 1.00( 11.30%)d 7.85( 88.70%) 51. (0.00001) RY*(10) C 3 s( 42.12%)p 0.00( 0.03%)d 1.37( 57.84%) 52. (0.00484) RY*( 1) C 4 s( 0.44%)p99.99( 92.10%)d16.93( 7.46%) 0.0000 -0.0125 0.0633 0.0156 0.0270 0.8307 -0.0156 -0.4796 0.0000 0.0000 0.2347 0.0000 0.0000 -0.1355 0.0341 53. (0.00277) RY*( 2) C 4 s( 0.00%)p 1.00( 98.35%)d 0.02( 1.65%) 0.0000 0.0000 0.0000 0.0000 -0.0200 0.4955 -0.0346 0.8582 0.0000 0.0000 0.0641 0.0000 0.0000 0.1111 0.0000 54. (0.00062) RY*( 3) C 4 s( 0.00%)p 1.00( 1.46%)d67.65( 98.54%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0087 0.1204 0.0000 0.4589 0.8802 0.0000 0.0000 55. (0.00040) RY*( 4) C 4 s( 0.00%)p 1.00( 87.28%)d 0.15( 12.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0081 0.9342 0.0000 -0.3522 0.0559 0.0000 0.0000 56. (0.00023) RY*( 5) C 4 s( 96.48%)p 0.00( 0.07%)d 0.04( 3.45%) 0.0000 0.0029 0.9746 0.1223 -0.0175 -0.0138 0.0101 0.0080 0.0000 0.0000 -0.1568 0.0000 0.0000 0.0905 0.0419 57. (0.00010) RY*( 6) C 4 s( 0.00%)p 1.00( 1.69%)d58.16( 98.31%) 0.0000 0.0000 0.0000 0.0000 0.0133 -0.0636 0.0229 -0.1102 0.0000 0.0000 0.4958 0.0000 0.0000 0.8587 0.0000 58. (0.00005) RY*( 7) C 4 s( 55.51%)p 0.00( 0.15%)d 0.80( 44.34%) 59. (0.00001) RY*( 8) C 4 s( 5.47%)p 1.41( 7.70%)d15.87( 86.83%) 60. (0.00000) RY*( 9) C 4 s( 0.00%)p 1.00( 11.30%)d 7.85( 88.70%) 61. (0.00001) RY*(10) C 4 s( 42.14%)p 0.00( 0.03%)d 1.37( 57.83%) 62. (0.00484) RY*( 1) C 5 s( 0.44%)p99.99( 92.10%)d16.93( 7.46%) 0.0000 -0.0125 0.0633 0.0156 0.0000 0.0000 -0.0312 -0.9592 0.0000 0.0000 0.0000 0.0000 0.0000 0.2710 0.0341 63. (0.00277) RY*( 2) C 5 s( 0.00%)p 1.00( 98.35%)d 0.02( 1.65%) 0.0000 0.0000 0.0000 0.0000 -0.0399 0.9909 0.0000 0.0000 0.0000 0.0000 -0.1283 0.0000 0.0000 0.0000 0.0000 64. (0.00062) RY*( 3) C 5 s( 0.00%)p 1.00( 1.46%)d67.65( 98.54%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0087 -0.1204 0.0000 0.9918 -0.0427 0.0000 0.0000 65. (0.00040) RY*( 4) C 5 s( 0.00%)p 1.00( 87.28%)d 0.15( 12.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0081 0.9342 0.0000 0.1277 0.3330 0.0000 0.0000 66. (0.00023) RY*( 5) C 5 s( 96.48%)p 0.00( 0.07%)d 0.04( 3.45%) 0.0000 0.0029 0.9746 0.1223 0.0000 0.0000 0.0202 0.0160 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1810 0.0419 67. (0.00010) RY*( 6) C 5 s( 0.00%)p 1.00( 1.69%)d58.16( 98.31%) 0.0000 0.0000 0.0000 0.0000 -0.0265 0.1273 0.0000 0.0000 0.0000 0.0000 0.9915 0.0000 0.0000 0.0000 0.0000 68. (0.00005) RY*( 7) C 5 s( 55.51%)p 0.00( 0.15%)d 0.80( 44.34%) 69. (0.00001) RY*( 8) C 5 s( 12.29%)p 0.58( 7.12%)d 6.56( 80.59%) 70. (0.00000) RY*( 9) C 5 s( 0.00%)p 1.00( 11.30%)d 7.85( 88.70%) 71. (0.00001) RY*(10) C 5 s( 35.31%)p 0.02( 0.62%)d 1.81( 64.07%) 72. (0.00484) RY*( 1) C 6 s( 0.44%)p99.99( 92.10%)d16.93( 7.46%) 0.0000 -0.0125 0.0633 0.0156 -0.0270 -0.8307 -0.0156 -0.4796 0.0000 0.0000 -0.2347 0.0000 0.0000 -0.1355 0.0341 73. (0.00277) RY*( 2) C 6 s( 0.00%)p 1.00( 98.35%)d 0.02( 1.65%) 0.0000 0.0000 0.0000 0.0000 0.0200 -0.4955 -0.0346 0.8582 0.0000 0.0000 -0.0641 0.0000 0.0000 0.1111 0.0000 74. (0.00062) RY*( 3) C 6 s( 0.00%)p 1.00( 1.46%)d67.65( 98.54%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0087 -0.1204 0.0000 -0.5329 0.8376 0.0000 0.0000 75. (0.00040) RY*( 4) C 6 s( 0.00%)p 1.00( 87.28%)d 0.15( 12.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0081 0.9342 0.0000 0.2245 0.2770 0.0000 0.0000 76. (0.00023) RY*( 5) C 6 s( 96.48%)p 0.00( 0.07%)d 0.04( 3.45%) 0.0000 0.0029 0.9746 0.1223 0.0175 0.0138 0.0101 0.0080 0.0000 0.0000 0.1568 0.0000 0.0000 0.0905 0.0419 77. (0.00010) RY*( 6) C 6 s( 0.00%)p 1.00( 1.69%)d58.16( 98.31%) 0.0000 0.0000 0.0000 0.0000 -0.0133 0.0636 0.0229 -0.1102 0.0000 0.0000 -0.4958 0.0000 0.0000 0.8587 0.0000 78. (0.00005) RY*( 7) C 6 s( 55.51%)p 0.00( 0.15%)d 0.80( 44.34%) 79. (0.00001) RY*( 8) C 6 s( 5.48%)p 1.41( 7.70%)d15.84( 86.81%) 80. (0.00000) RY*( 9) C 6 s( 0.00%)p 1.00( 11.30%)d 7.85( 88.70%) 81. (0.00001) RY*(10) C 6 s( 42.12%)p 0.00( 0.03%)d 1.37( 57.84%) 82. (0.00087) RY*( 1) H 7 s(100.00%) -0.0014 1.0000 83. (0.00087) RY*( 1) H 8 s(100.00%) -0.0014 1.0000 84. (0.00087) RY*( 1) H 9 s(100.00%) -0.0014 1.0000 85. (0.00087) RY*( 1) H 10 s(100.00%) -0.0014 1.0000 86. (0.00087) RY*( 1) H 11 s(100.00%) -0.0014 1.0000 87. (0.00087) RY*( 1) H 12 s(100.00%) -0.0014 1.0000 88. (0.01581) BD*( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) 0.0000 0.5933 -0.0078 0.0007 0.7063 0.0304 -0.3839 0.0193 0.0000 0.0000 -0.0150 0.0000 0.0000 0.0065 -0.0113 ( 50.00%) -0.7071* C 2 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) 0.0000 0.5933 -0.0078 0.0007 -0.6857 0.0015 0.4197 0.0360 0.0000 0.0000 -0.0131 0.0000 0.0000 0.0097 -0.0113 89. (0.01581) BD*( 1) C 1 - C 3 ( 50.00%) 0.7071* C 1 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) 0.0000 0.5933 -0.0078 0.0007 -0.7063 -0.0304 -0.3839 0.0193 0.0000 0.0000 0.0150 0.0000 0.0000 0.0065 -0.0113 ( 50.00%) -0.7071* C 3 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) 0.0000 0.5933 -0.0078 0.0007 0.6857 -0.0015 0.4197 0.0360 0.0000 0.0000 0.0131 0.0000 0.0000 0.0097 -0.0113 90. (0.33263) BD*( 2) C 1 - C 3 ( 50.00%) 0.7071* C 1 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0135 0.0000 -0.0097 -0.0173 0.0000 0.0000 ( 50.00%) -0.7071* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0135 0.0000 0.0198 -0.0003 0.0000 0.0000 91. (0.01229) BD*( 1) C 1 - H 7 ( 38.16%) 0.6178* C 1 s( 29.56%)p 2.38( 70.39%)d 0.00( 0.05%) 0.0003 -0.5435 -0.0126 0.0011 0.0000 0.0000 -0.8389 0.0150 0.0000 0.0000 0.0000 0.0000 0.0000 0.0196 0.0123 ( 61.84%) -0.7864* H 7 s(100.00%) -1.0000 -0.0014 92. (0.01581) BD*( 1) C 2 - C 4 ( 50.00%) 0.7071* C 2 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) 0.0000 -0.5933 0.0078 -0.0007 -0.0206 -0.0319 0.8036 0.0167 0.0000 0.0000 -0.0019 0.0000 0.0000 0.0162 0.0113 ( 50.00%) -0.7071* C 4 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) 0.0000 -0.5933 0.0078 -0.0007 -0.0206 -0.0319 -0.8036 -0.0167 0.0000 0.0000 0.0019 0.0000 0.0000 0.0162 0.0113 93. (0.33263) BD*( 2) C 2 - C 4 ( 50.00%) 0.7071* C 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0135 0.0000 -0.0101 -0.0171 0.0000 0.0000 ( 50.00%) -0.7071* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0135 0.0000 -0.0101 0.0171 0.0000 0.0000 94. (0.01229) BD*( 1) C 2 - H 9 ( 38.16%) 0.6178* C 2 s( 29.56%)p 2.38( 70.39%)d 0.00( 0.05%) 0.0003 -0.5435 -0.0126 0.0011 -0.7265 0.0130 -0.4194 0.0075 0.0000 0.0000 -0.0170 0.0000 0.0000 -0.0098 0.0123 ( 61.84%) -0.7864* H 9 s(100.00%) -1.0000 -0.0014 95. (0.01581) BD*( 1) C 3 - C 6 ( 50.00%) 0.7071* C 3 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) 0.0000 0.5933 -0.0078 0.0007 -0.0206 -0.0319 -0.8036 -0.0167 0.0000 0.0000 -0.0019 0.0000 0.0000 -0.0162 -0.0113 ( 50.00%) -0.7071* C 6 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) 0.0000 0.5933 -0.0078 0.0007 -0.0206 -0.0319 0.8036 0.0167 0.0000 0.0000 0.0019 0.0000 0.0000 -0.0162 -0.0113 96. (0.01229) BD*( 1) C 3 - H 10 ( 38.16%) 0.6178* C 3 s( 29.56%)p 2.38( 70.39%)d 0.00( 0.05%) -0.0003 0.5435 0.0126 -0.0011 -0.7265 0.0130 0.4194 -0.0075 0.0000 0.0000 -0.0170 0.0000 0.0000 0.0098 -0.0123 ( 61.84%) -0.7864* H 10 s(100.00%) 1.0000 0.0014 97. (0.01581) BD*( 1) C 4 - C 5 ( 50.00%) 0.7071* C 4 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) 0.0000 0.5933 -0.0078 0.0007 -0.6857 0.0015 -0.4197 -0.0360 0.0000 0.0000 0.0131 0.0000 0.0000 0.0097 -0.0113 ( 50.00%) -0.7071* C 5 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) 0.0000 0.5933 -0.0078 0.0007 0.7063 0.0304 0.3839 -0.0193 0.0000 0.0000 0.0150 0.0000 0.0000 0.0065 -0.0113 98. (0.01229) BD*( 1) C 4 - H 11 ( 38.16%) 0.6178* C 4 s( 29.56%)p 2.38( 70.39%)d 0.00( 0.05%) 0.0003 -0.5435 -0.0126 0.0011 -0.7265 0.0130 0.4194 -0.0075 0.0000 0.0000 0.0170 0.0000 0.0000 -0.0098 0.0123 ( 61.84%) -0.7864* H 11 s(100.00%) -1.0000 -0.0014 99. (0.01581) BD*( 1) C 5 - C 6 ( 50.00%) 0.7071* C 5 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) 0.0000 0.5933 -0.0078 0.0007 -0.7063 -0.0304 0.3839 -0.0193 0.0000 0.0000 -0.0150 0.0000 0.0000 0.0065 -0.0113 ( 50.00%) -0.7071* C 6 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) 0.0000 0.5933 -0.0078 0.0007 0.6857 -0.0015 -0.4197 -0.0360 0.0000 0.0000 -0.0131 0.0000 0.0000 0.0097 -0.0113 100. (0.33263) BD*( 2) C 5 - C 6 ( 50.00%) 0.7071* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0135 0.0000 -0.0097 0.0173 0.0000 0.0000 ( 50.00%) -0.7071* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0135 0.0000 0.0198 0.0003 0.0000 0.0000 101. (0.01229) BD*( 1) C 5 - H 8 ( 38.16%) 0.6178* C 5 s( 29.56%)p 2.38( 70.39%)d 0.00( 0.05%) -0.0003 0.5435 0.0126 -0.0011 0.0000 0.0000 -0.8389 0.0150 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0196 -0.0123 ( 61.84%) -0.7864* H 8 s(100.00%) 1.0000 0.0014 102. (0.01229) BD*( 1) C 6 - H 12 ( 38.16%) 0.6178* C 6 s( 29.56%)p 2.38( 70.39%)d 0.00( 0.05%) -0.0003 0.5435 0.0126 -0.0011 -0.7265 0.0130 -0.4194 0.0075 0.0000 0.0000 0.0170 0.0000 0.0000 0.0098 -0.0123 ( 61.84%) -0.7864* H 12 s(100.00%) 1.0000 0.0014 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 ====================================================================================== 1. BD ( 1) C 1 - C 2 90.0 330.0 90.0 333.7 3.7 90.0 146.3 3.7 2. BD ( 1) C 1 - C 3 90.0 210.0 90.0 206.3 3.7 90.0 33.7 3.7 3. BD ( 2) C 1 - C 3 90.0 210.0 0.0 0.0 90.0 0.0 0.0 90.0 5. BD ( 1) C 2 - C 4 90.0 270.0 90.0 273.7 3.7 90.0 86.3 3.7 6. BD ( 2) C 2 - C 4 90.0 270.0 0.0 0.0 90.0 0.0 0.0 90.0 8. BD ( 1) C 3 - C 6 90.0 270.0 90.0 266.3 3.7 90.0 93.7 3.7 10. BD ( 1) C 4 - C 5 90.0 210.0 90.0 213.7 3.7 90.0 26.3 3.7 12. BD ( 1) C 5 - C 6 90.0 150.0 90.0 153.7 3.7 90.0 326.3 3.7 13. BD ( 2) C 5 - C 6 90.0 150.0 0.0 0.0 90.0 0.0 0.0 90.0 90. BD*( 2) C 1 - C 3 90.0 210.0 0.0 0.0 90.0 0.0 0.0 90.0 93. BD*( 2) C 2 - C 4 90.0 270.0 0.0 0.0 90.0 0.0 0.0 90.0 100. BD*( 2) C 5 - C 6 90.0 150.0 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) C 1 - C 2 / 42. RY*( 1) C 3 0.73 1.96 0.034 1. BD ( 1) C 1 - C 2 / 43. RY*( 2) C 3 1.42 1.40 0.040 1. BD ( 1) C 1 - C 2 / 52. RY*( 1) C 4 0.73 1.96 0.034 1. BD ( 1) C 1 - C 2 / 53. RY*( 2) C 4 1.42 1.40 0.040 1. BD ( 1) C 1 - C 2 / 89. BD*( 1) C 1 - C 3 2.53 1.27 0.051 1. BD ( 1) C 1 - C 2 / 91. BD*( 1) C 1 - H 7 1.14 1.17 0.033 1. BD ( 1) C 1 - C 2 / 92. BD*( 1) C 2 - C 4 2.53 1.27 0.051 1. BD ( 1) C 1 - C 2 / 94. BD*( 1) C 2 - H 9 1.14 1.17 0.033 1. BD ( 1) C 1 - C 2 / 96. BD*( 1) C 3 - H 10 2.32 1.17 0.047 1. BD ( 1) C 1 - C 2 / 98. BD*( 1) C 4 - H 11 2.32 1.17 0.047 2. BD ( 1) C 1 - C 3 / 32. RY*( 1) C 2 0.73 1.96 0.034 2. BD ( 1) C 1 - C 3 / 33. RY*( 2) C 2 1.42 1.40 0.040 2. BD ( 1) C 1 - C 3 / 72. RY*( 1) C 6 0.73 1.96 0.034 2. BD ( 1) C 1 - C 3 / 73. RY*( 2) C 6 1.42 1.40 0.040 2. BD ( 1) C 1 - C 3 / 88. BD*( 1) C 1 - C 2 2.53 1.27 0.051 2. BD ( 1) C 1 - C 3 / 91. BD*( 1) C 1 - H 7 1.14 1.17 0.033 2. BD ( 1) C 1 - C 3 / 94. BD*( 1) C 2 - H 9 2.32 1.17 0.047 2. BD ( 1) C 1 - C 3 / 95. BD*( 1) C 3 - C 6 2.53 1.27 0.051 2. BD ( 1) C 1 - C 3 / 96. BD*( 1) C 3 - H 10 1.14 1.17 0.033 2. BD ( 1) C 1 - C 3 /102. BD*( 1) C 6 - H 12 2.32 1.17 0.047 3. BD ( 2) C 1 - C 3 / 35. RY*( 4) C 2 1.51 0.99 0.038 3. BD ( 2) C 1 - C 3 / 75. RY*( 4) C 6 1.51 0.99 0.038 3. BD ( 2) C 1 - C 3 / 93. BD*( 2) C 2 - C 4 20.47 0.28 0.068 3. BD ( 2) C 1 - C 3 /100. BD*( 2) C 5 - C 6 20.47 0.28 0.068 4. BD ( 1) C 1 - H 7 / 32. RY*( 1) C 2 1.12 1.79 0.040 4. BD ( 1) C 1 - H 7 / 42. RY*( 1) C 3 1.12 1.79 0.040 4. BD ( 1) C 1 - H 7 / 88. BD*( 1) C 1 - C 2 0.79 1.10 0.026 4. BD ( 1) C 1 - H 7 / 89. BD*( 1) C 1 - C 3 0.79 1.10 0.026 4. BD ( 1) C 1 - H 7 / 92. BD*( 1) C 2 - C 4 3.57 1.10 0.056 4. BD ( 1) C 1 - H 7 / 95. BD*( 1) C 3 - C 6 3.57 1.10 0.056 5. BD ( 1) C 2 - C 4 / 22. RY*( 1) C 1 0.73 1.96 0.034 5. BD ( 1) C 2 - C 4 / 23. RY*( 2) C 1 1.42 1.40 0.040 5. BD ( 1) C 2 - C 4 / 62. RY*( 1) C 5 0.73 1.96 0.034 5. BD ( 1) C 2 - C 4 / 63. RY*( 2) C 5 1.42 1.40 0.040 5. BD ( 1) C 2 - C 4 / 88. BD*( 1) C 1 - C 2 2.53 1.27 0.051 5. BD ( 1) C 2 - C 4 / 91. BD*( 1) C 1 - H 7 2.32 1.17 0.047 5. BD ( 1) C 2 - C 4 / 94. BD*( 1) C 2 - H 9 1.14 1.17 0.033 5. BD ( 1) C 2 - C 4 / 97. BD*( 1) C 4 - C 5 2.53 1.27 0.051 5. BD ( 1) C 2 - C 4 / 98. BD*( 1) C 4 - H 11 1.14 1.17 0.033 5. BD ( 1) C 2 - C 4 /101. BD*( 1) C 5 - H 8 2.32 1.17 0.047 6. BD ( 2) C 2 - C 4 / 25. RY*( 4) C 1 1.51 0.99 0.038 6. BD ( 2) C 2 - C 4 / 65. RY*( 4) C 5 1.51 0.99 0.038 6. BD ( 2) C 2 - C 4 / 90. BD*( 2) C 1 - C 3 20.47 0.28 0.068 6. BD ( 2) C 2 - C 4 /100. BD*( 2) C 5 - C 6 20.47 0.28 0.068 7. BD ( 1) C 2 - H 9 / 22. RY*( 1) C 1 1.12 1.79 0.040 7. BD ( 1) C 2 - H 9 / 52. RY*( 1) C 4 1.12 1.79 0.040 7. BD ( 1) C 2 - H 9 / 88. BD*( 1) C 1 - C 2 0.79 1.10 0.026 7. BD ( 1) C 2 - H 9 / 89. BD*( 1) C 1 - C 3 3.57 1.10 0.056 7. BD ( 1) C 2 - H 9 / 92. BD*( 1) C 2 - C 4 0.79 1.10 0.026 7. BD ( 1) C 2 - H 9 / 97. BD*( 1) C 4 - C 5 3.57 1.10 0.056 8. BD ( 1) C 3 - C 6 / 22. RY*( 1) C 1 0.73 1.96 0.034 8. BD ( 1) C 3 - C 6 / 23. RY*( 2) C 1 1.42 1.40 0.040 8. BD ( 1) C 3 - C 6 / 62. RY*( 1) C 5 0.73 1.96 0.034 8. BD ( 1) C 3 - C 6 / 63. RY*( 2) C 5 1.42 1.40 0.040 8. BD ( 1) C 3 - C 6 / 89. BD*( 1) C 1 - C 3 2.53 1.27 0.051 8. BD ( 1) C 3 - C 6 / 91. BD*( 1) C 1 - H 7 2.32 1.17 0.047 8. BD ( 1) C 3 - C 6 / 96. BD*( 1) C 3 - H 10 1.14 1.17 0.033 8. BD ( 1) C 3 - C 6 / 99. BD*( 1) C 5 - C 6 2.53 1.27 0.051 8. BD ( 1) C 3 - C 6 /101. BD*( 1) C 5 - H 8 2.32 1.17 0.047 8. BD ( 1) C 3 - C 6 /102. BD*( 1) C 6 - H 12 1.14 1.17 0.033 9. BD ( 1) C 3 - H 10 / 22. RY*( 1) C 1 1.12 1.79 0.040 9. BD ( 1) C 3 - H 10 / 72. RY*( 1) C 6 1.12 1.79 0.040 9. BD ( 1) C 3 - H 10 / 88. BD*( 1) C 1 - C 2 3.57 1.10 0.056 9. BD ( 1) C 3 - H 10 / 89. BD*( 1) C 1 - C 3 0.79 1.10 0.026 9. BD ( 1) C 3 - H 10 / 95. BD*( 1) C 3 - C 6 0.79 1.10 0.026 9. BD ( 1) C 3 - H 10 / 99. BD*( 1) C 5 - C 6 3.57 1.10 0.056 10. BD ( 1) C 4 - C 5 / 32. RY*( 1) C 2 0.73 1.96 0.034 10. BD ( 1) C 4 - C 5 / 33. RY*( 2) C 2 1.42 1.40 0.040 10. BD ( 1) C 4 - C 5 / 72. RY*( 1) C 6 0.73 1.96 0.034 10. BD ( 1) C 4 - C 5 / 73. RY*( 2) C 6 1.42 1.40 0.040 10. BD ( 1) C 4 - C 5 / 92. BD*( 1) C 2 - C 4 2.53 1.27 0.051 10. BD ( 1) C 4 - C 5 / 94. BD*( 1) C 2 - H 9 2.32 1.17 0.047 10. BD ( 1) C 4 - C 5 / 98. BD*( 1) C 4 - H 11 1.14 1.17 0.033 10. BD ( 1) C 4 - C 5 / 99. BD*( 1) C 5 - C 6 2.53 1.27 0.051 10. BD ( 1) C 4 - C 5 /101. BD*( 1) C 5 - H 8 1.14 1.17 0.033 10. BD ( 1) C 4 - C 5 /102. BD*( 1) C 6 - H 12 2.32 1.17 0.047 11. BD ( 1) C 4 - H 11 / 32. RY*( 1) C 2 1.12 1.79 0.040 11. BD ( 1) C 4 - H 11 / 62. RY*( 1) C 5 1.12 1.79 0.040 11. BD ( 1) C 4 - H 11 / 88. BD*( 1) C 1 - C 2 3.57 1.10 0.056 11. BD ( 1) C 4 - H 11 / 92. BD*( 1) C 2 - C 4 0.79 1.10 0.026 11. BD ( 1) C 4 - H 11 / 97. BD*( 1) C 4 - C 5 0.79 1.10 0.026 11. BD ( 1) C 4 - H 11 / 99. BD*( 1) C 5 - C 6 3.57 1.10 0.056 12. BD ( 1) C 5 - C 6 / 42. RY*( 1) C 3 0.73 1.96 0.034 12. BD ( 1) C 5 - C 6 / 43. RY*( 2) C 3 1.42 1.40 0.040 12. BD ( 1) C 5 - C 6 / 52. RY*( 1) C 4 0.73 1.96 0.034 12. BD ( 1) C 5 - C 6 / 53. RY*( 2) C 4 1.42 1.40 0.040 12. BD ( 1) C 5 - C 6 / 95. BD*( 1) C 3 - C 6 2.53 1.27 0.051 12. BD ( 1) C 5 - C 6 / 96. BD*( 1) C 3 - H 10 2.32 1.17 0.047 12. BD ( 1) C 5 - C 6 / 97. BD*( 1) C 4 - C 5 2.53 1.27 0.051 12. BD ( 1) C 5 - C 6 / 98. BD*( 1) C 4 - H 11 2.32 1.17 0.047 12. BD ( 1) C 5 - C 6 /101. BD*( 1) C 5 - H 8 1.14 1.17 0.033 12. BD ( 1) C 5 - C 6 /102. BD*( 1) C 6 - H 12 1.14 1.17 0.033 13. BD ( 2) C 5 - C 6 / 45. RY*( 4) C 3 1.51 0.99 0.038 13. BD ( 2) C 5 - C 6 / 55. RY*( 4) C 4 1.51 0.99 0.038 13. BD ( 2) C 5 - C 6 / 90. BD*( 2) C 1 - C 3 20.47 0.28 0.068 13. BD ( 2) C 5 - C 6 / 93. BD*( 2) C 2 - C 4 20.47 0.28 0.068 14. BD ( 1) C 5 - H 8 / 52. RY*( 1) C 4 1.12 1.79 0.040 14. BD ( 1) C 5 - H 8 / 72. RY*( 1) C 6 1.12 1.79 0.040 14. BD ( 1) C 5 - H 8 / 92. BD*( 1) C 2 - C 4 3.57 1.10 0.056 14. BD ( 1) C 5 - H 8 / 95. BD*( 1) C 3 - C 6 3.57 1.10 0.056 14. BD ( 1) C 5 - H 8 / 97. BD*( 1) C 4 - C 5 0.79 1.10 0.026 14. BD ( 1) C 5 - H 8 / 99. BD*( 1) C 5 - C 6 0.79 1.10 0.026 15. BD ( 1) C 6 - H 12 / 42. RY*( 1) C 3 1.12 1.79 0.040 15. BD ( 1) C 6 - H 12 / 62. RY*( 1) C 5 1.12 1.79 0.040 15. BD ( 1) C 6 - H 12 / 89. BD*( 1) C 1 - C 3 3.57 1.10 0.056 15. BD ( 1) C 6 - H 12 / 95. BD*( 1) C 3 - C 6 0.79 1.10 0.026 15. BD ( 1) C 6 - H 12 / 97. BD*( 1) C 4 - C 5 3.57 1.10 0.056 15. BD ( 1) C 6 - H 12 / 99. BD*( 1) C 5 - C 6 0.79 1.10 0.026 16. CR ( 1) C 1 / 33. RY*( 2) C 2 1.63 10.76 0.118 16. CR ( 1) C 1 / 43. RY*( 2) C 3 1.63 10.76 0.118 16. CR ( 1) C 1 / 92. BD*( 1) C 2 - C 4 0.72 10.63 0.078 16. CR ( 1) C 1 / 94. BD*( 1) C 2 - H 9 0.67 10.52 0.075 16. CR ( 1) C 1 / 95. BD*( 1) C 3 - C 6 0.72 10.63 0.078 16. CR ( 1) C 1 / 96. BD*( 1) C 3 - H 10 0.67 10.52 0.075 17. CR ( 1) C 2 / 23. RY*( 2) C 1 1.63 10.76 0.118 17. CR ( 1) C 2 / 53. RY*( 2) C 4 1.63 10.76 0.118 17. CR ( 1) C 2 / 89. BD*( 1) C 1 - C 3 0.72 10.63 0.078 17. CR ( 1) C 2 / 91. BD*( 1) C 1 - H 7 0.67 10.52 0.075 17. CR ( 1) C 2 / 97. BD*( 1) C 4 - C 5 0.72 10.63 0.078 17. CR ( 1) C 2 / 98. BD*( 1) C 4 - H 11 0.67 10.52 0.075 18. CR ( 1) C 3 / 23. RY*( 2) C 1 1.63 10.76 0.118 18. CR ( 1) C 3 / 73. RY*( 2) C 6 1.63 10.76 0.118 18. CR ( 1) C 3 / 88. BD*( 1) C 1 - C 2 0.72 10.63 0.078 18. CR ( 1) C 3 / 91. BD*( 1) C 1 - H 7 0.67 10.52 0.075 18. CR ( 1) C 3 / 99. BD*( 1) C 5 - C 6 0.72 10.63 0.078 18. CR ( 1) C 3 /102. BD*( 1) C 6 - H 12 0.67 10.52 0.075 19. CR ( 1) C 4 / 33. RY*( 2) C 2 1.63 10.76 0.118 19. CR ( 1) C 4 / 63. RY*( 2) C 5 1.63 10.76 0.118 19. CR ( 1) C 4 / 88. BD*( 1) C 1 - C 2 0.72 10.63 0.078 19. CR ( 1) C 4 / 94. BD*( 1) C 2 - H 9 0.67 10.52 0.075 19. CR ( 1) C 4 / 99. BD*( 1) C 5 - C 6 0.72 10.63 0.078 19. CR ( 1) C 4 /101. BD*( 1) C 5 - H 8 0.67 10.52 0.075 20. CR ( 1) C 5 / 53. RY*( 2) C 4 1.63 10.76 0.118 20. CR ( 1) C 5 / 73. RY*( 2) C 6 1.63 10.76 0.118 20. CR ( 1) C 5 / 92. BD*( 1) C 2 - C 4 0.72 10.63 0.078 20. CR ( 1) C 5 / 95. BD*( 1) C 3 - C 6 0.72 10.63 0.078 20. CR ( 1) C 5 / 98. BD*( 1) C 4 - H 11 0.67 10.52 0.075 20. CR ( 1) C 5 /102. BD*( 1) C 6 - H 12 0.67 10.52 0.075 21. CR ( 1) C 6 / 43. RY*( 2) C 3 1.63 10.76 0.118 21. CR ( 1) C 6 / 63. RY*( 2) C 5 1.63 10.76 0.118 21. CR ( 1) C 6 / 89. BD*( 1) C 1 - C 3 0.72 10.63 0.078 21. CR ( 1) C 6 / 96. BD*( 1) C 3 - H 10 0.67 10.52 0.075 21. CR ( 1) C 6 / 97. BD*( 1) C 4 - C 5 0.72 10.63 0.078 21. CR ( 1) C 6 /101. BD*( 1) C 5 - H 8 0.67 10.52 0.075 90. BD*( 2) C 1 - C 3 / 25. RY*( 4) C 1 1.83 0.71 0.079 90. BD*( 2) C 1 - C 3 / 45. RY*( 4) C 3 1.83 0.71 0.079 93. BD*( 2) C 2 - C 4 / 35. RY*( 4) C 2 1.83 0.71 0.079 93. BD*( 2) C 2 - C 4 / 55. RY*( 4) C 4 1.83 0.71 0.079 100. BD*( 2) C 5 - C 6 / 65. RY*( 4) C 5 1.83 0.71 0.079 100. BD*( 2) C 5 - C 6 / 75. RY*( 4) C 6 1.83 0.71 0.079 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C6H6) 1. BD ( 1) C 1 - C 2 1.98088 -0.68195 89(g),92(g),96(v),98(v) 43(v),53(v),91(g),94(g) 42(v),52(v) 2. BD ( 1) C 1 - C 3 1.98088 -0.68195 88(g),95(g),94(v),102(v) 33(v),73(v),91(g),96(g) 32(v),72(v) 3. BD ( 2) C 1 - C 3 1.66532 -0.23774 93(v),100(v),35(v),75(v) 4. BD ( 1) C 1 - H 7 1.98304 -0.51363 92(v),95(v),32(v),42(v) 88(g),89(g) 5. BD ( 1) C 2 - C 4 1.98088 -0.68195 88(g),97(g),91(v),101(v) 23(v),63(v),94(g),98(g) 22(v),62(v) 6. BD ( 2) C 2 - C 4 1.66532 -0.23774 90(v),100(v),25(v),65(v) 7. BD ( 1) C 2 - H 9 1.98304 -0.51363 89(v),97(v),22(v),52(v) 88(g),92(g) 8. BD ( 1) C 3 - C 6 1.98088 -0.68195 89(g),99(g),91(v),101(v) 23(v),63(v),96(g),102(g) 22(v),62(v) 9. BD ( 1) C 3 - H 10 1.98304 -0.51363 88(v),99(v),22(v),72(v) 89(g),95(g) 10. BD ( 1) C 4 - C 5 1.98088 -0.68195 92(g),99(g),94(v),102(v) 33(v),73(v),98(g),101(g) 32(v),72(v) 11. BD ( 1) C 4 - H 11 1.98304 -0.51363 88(v),99(v),32(v),62(v) 92(g),97(g) 12. BD ( 1) C 5 - C 6 1.98088 -0.68195 95(g),97(g),96(v),98(v) 43(v),53(v),101(g),102(g) 42(v),52(v) 13. BD ( 2) C 5 - C 6 1.66532 -0.23774 90(v),93(v),45(v),55(v) 14. BD ( 1) C 5 - H 8 1.98304 -0.51363 92(v),95(v),52(v),72(v) 97(g),99(g) 15. BD ( 1) C 6 - H 12 1.98304 -0.51363 89(v),97(v),42(v),62(v) 95(g),99(g) 16. CR ( 1) C 1 1.99910 -10.03961 33(v),43(v),92(v),95(v) 94(v),96(v) 17. CR ( 1) C 2 1.99910 -10.03961 23(v),53(v),89(v),97(v) 91(v),98(v) 18. CR ( 1) C 3 1.99910 -10.03961 23(v),73(v),88(v),99(v) 91(v),102(v) 19. CR ( 1) C 4 1.99910 -10.03961 33(v),63(v),88(v),99(v) 94(v),101(v) 20. CR ( 1) C 5 1.99910 -10.03961 53(v),73(v),92(v),95(v) 98(v),102(v) 21. CR ( 1) C 6 1.99910 -10.03961 43(v),63(v),89(v),97(v) 96(v),101(v) 22. RY*( 1) C 1 0.00484 1.27458 23. RY*( 2) C 1 0.00277 0.71717 24. RY*( 3) C 1 0.00062 1.93178 25. RY*( 4) C 1 0.00040 0.75181 26. RY*( 5) C 1 0.00023 1.10707 27. RY*( 6) C 1 0.00010 2.36564 28. RY*( 7) C 1 0.00005 3.46026 29. RY*( 8) C 1 0.00001 2.28938 30. RY*( 9) C 1 0.00000 1.69804 31. RY*( 10) C 1 0.00001 2.86302 32. RY*( 1) C 2 0.00484 1.27458 33. RY*( 2) C 2 0.00277 0.71717 34. RY*( 3) C 2 0.00062 1.93178 35. RY*( 4) C 2 0.00040 0.75181 36. RY*( 5) C 2 0.00023 1.10707 37. RY*( 6) C 2 0.00010 2.36564 38. RY*( 7) C 2 0.00005 3.46026 39. RY*( 8) C 2 0.00001 2.15872 40. RY*( 9) C 2 0.00000 1.69804 41. RY*( 10) C 2 0.00001 2.99368 42. RY*( 1) C 3 0.00484 1.27458 43. RY*( 2) C 3 0.00277 0.71717 44. RY*( 3) C 3 0.00062 1.93178 45. RY*( 4) C 3 0.00040 0.75181 46. RY*( 5) C 3 0.00023 1.10707 47. RY*( 6) C 3 0.00010 2.36564 48. RY*( 7) C 3 0.00005 3.46026 49. RY*( 8) C 3 0.00001 2.15893 50. RY*( 9) C 3 0.00000 1.69804 51. RY*( 10) C 3 0.00001 2.99347 52. RY*( 1) C 4 0.00484 1.27458 53. RY*( 2) C 4 0.00277 0.71717 54. RY*( 3) C 4 0.00062 1.93178 55. RY*( 4) C 4 0.00040 0.75181 56. RY*( 5) C 4 0.00023 1.10707 57. RY*( 6) C 4 0.00010 2.36564 58. RY*( 7) C 4 0.00005 3.46026 59. RY*( 8) C 4 0.00001 2.15872 60. RY*( 9) C 4 0.00000 1.69804 61. RY*( 10) C 4 0.00001 2.99368 62. RY*( 1) C 5 0.00484 1.27458 63. RY*( 2) C 5 0.00277 0.71717 64. RY*( 3) C 5 0.00062 1.93178 65. RY*( 4) C 5 0.00040 0.75181 66. RY*( 5) C 5 0.00023 1.10707 67. RY*( 6) C 5 0.00010 2.36564 68. RY*( 7) C 5 0.00005 3.46026 69. RY*( 8) C 5 0.00001 2.28938 70. RY*( 9) C 5 0.00000 1.69804 71. RY*( 10) C 5 0.00001 2.86302 72. RY*( 1) C 6 0.00484 1.27458 73. RY*( 2) C 6 0.00277 0.71717 74. RY*( 3) C 6 0.00062 1.93178 75. RY*( 4) C 6 0.00040 0.75181 76. RY*( 5) C 6 0.00023 1.10707 77. RY*( 6) C 6 0.00010 2.36564 78. RY*( 7) C 6 0.00005 3.46026 79. RY*( 8) C 6 0.00001 2.15893 80. RY*( 9) C 6 0.00000 1.69804 81. RY*( 10) C 6 0.00001 2.99347 82. RY*( 1) H 7 0.00087 0.56732 83. RY*( 1) H 8 0.00087 0.56732 84. RY*( 1) H 9 0.00087 0.56732 85. RY*( 1) H 10 0.00087 0.56732 86. RY*( 1) H 11 0.00087 0.56732 87. RY*( 1) H 12 0.00087 0.56732 88. BD*( 1) C 1 - C 2 0.01581 0.59014 89. BD*( 1) C 1 - C 3 0.01581 0.59014 90. BD*( 2) C 1 - C 3 0.33263 0.04369 93(v),100(v),25(g),45(g) 91. BD*( 1) C 1 - H 7 0.01229 0.48368 92. BD*( 1) C 2 - C 4 0.01581 0.59014 93. BD*( 2) C 2 - C 4 0.33263 0.04369 90(v),100(v),35(g),55(g) 94. BD*( 1) C 2 - H 9 0.01229 0.48368 95. BD*( 1) C 3 - C 6 0.01581 0.59014 96. BD*( 1) C 3 - H 10 0.01229 0.48368 97. BD*( 1) C 4 - C 5 0.01581 0.59014 98. BD*( 1) C 4 - H 11 0.01229 0.48368 99. BD*( 1) C 5 - C 6 0.01581 0.59014 100. BD*( 2) C 5 - C 6 0.33263 0.04369 90(v),93(v),65(g),75(g) 101. BD*( 1) C 5 - H 8 0.01229 0.48368 102. BD*( 1) C 6 - H 12 0.01229 0.48368 ------------------------------- Total Lewis 40.77409 ( 97.0812%) Valence non-Lewis 1.16650 ( 2.7774%) Rydberg non-Lewis 0.05941 ( 0.1415%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 0.00000 Leave Link 607 at Wed Feb 16 21:47:29 2005, MaxMem= 16777216 cpu: 0.2 (Enter /usr/local/?????/g03/l9999.exe) Test job not archived. 1\1\GINC-ARTEMIS03\SP\RB3LYP\6-31G(d)\C6H6\YOSHI\16-Feb-2005\0\\#P B3L YP/6-31G* POP=NBO GFPRINT GFINPUT IOP(6/7=3)\\C6H6 B3LYP/6-31G*+NBO\\0 ,1\C\C,1,1.395\C,1,1.395,2,120.\C,2,1.395,1,120.,3,0.,0\C,4,1.395,2,12 0.,1,0.,0\C,5,1.395,4,120.,2,0.,0\H,1,1.085,2,120.,4,180.,0\H,5,1.085, 4,120.,2,180.,0\H,2,1.085,1,120.,3,180.,0\H,3,1.085,1,120.,2,180.,0\H, 4,1.085,5,120.,6,180.,0\H,6,1.085,5,120.,4,180.,0\\Version=x86-Linux-G 03RevB.05\State=1-A1G\HF=-232.2486551\RMSD=3.481e-06\Dipole=0.,0.,0.\P G=D06H [3C2'(H1C1.C1H1)]\\@ UNLESS WE CHANGE DIRECTIONS, WE WILL WIND UP WHERE WE ARE HEADED. -- CONFUCIUS Job cpu time: 0 days 0 hours 0 minutes 5.5 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Wed Feb 16 21:47:29 2005.