Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/125025/Gau-22281.inp" -scrdir="/scratch/webmo-13362/125025/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 22282. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 31-May-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ---------------------------------------------------------------------- #N M062X/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivit y ---------------------------------------------------------------------- 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,16=1,24=10,25=1,30=1,74=-55/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; ------------------------- Biphenyl (90 ° Dihedral) ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 C 5 B7 6 A6 1 D5 0 C 8 B8 5 A7 6 D6 0 C 9 B9 8 A8 5 D7 0 C 10 B10 9 A9 8 D8 0 C 11 B11 10 A10 9 D9 0 C 12 B12 11 A11 10 D10 0 H 13 B13 12 A12 11 D11 0 H 12 B14 11 A13 10 D12 0 H 11 B15 10 A14 9 D13 0 H 10 B16 9 A15 8 D14 0 H 9 B17 8 A16 5 D15 0 H 4 B18 5 A17 6 D16 0 H 3 B19 4 A18 5 D17 0 H 2 B20 1 A19 6 D18 0 H 1 B21 2 A20 3 D19 0 Variables: B1 1.38851 B2 1.38851 B3 1.38874 B4 1.39331 B5 1.38874 B6 1.08375 B7 1.4894 B8 1.39331 B9 1.38874 B10 1.38851 B11 1.38851 B12 1.38874 B13 1.08375 B14 1.08291 B15 1.08265 B16 1.08291 B17 1.08375 B18 1.08375 B19 1.08291 B20 1.08265 B21 1.08291 A1 119.74693 A2 120.11803 A3 120.49048 A4 120.11803 A5 120.334 A6 120.48198 A7 120.48198 A8 120.49048 A9 120.11803 A10 119.74693 A11 120.11803 A12 120.334 A13 120.07934 A14 120.12653 A15 119.80263 A16 119.17552 A17 119.17552 A18 119.80263 A19 120.12653 A20 120.07934 D1 0. D2 0. D3 0. D4 180. D5 180. D6 -90. D7 180. D8 0. D9 0. D10 0. D11 180. D12 180. D13 180. D14 180. D15 0. D16 180. D17 180. D18 180. D19 180. 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 1.388510 3 6 0 1.205540 0.000000 2.077447 4 6 0 2.406581 0.000000 1.380247 5 6 0 2.415224 0.000000 -0.013041 6 6 0 1.201248 0.000000 -0.696844 7 1 0 1.205333 0.000000 -1.780591 8 6 0 3.703433 0.000000 -0.760587 9 6 0 4.314743 -1.200743 -1.115329 10 6 0 5.515887 -1.200949 -1.812351 11 6 0 6.118657 0.000000 -2.162138 12 6 0 5.515887 1.200949 -1.812351 13 6 0 4.314743 1.200743 -1.115329 14 1 0 3.841219 2.136046 -0.840544 15 1 0 5.981283 2.140713 -2.082420 16 1 0 7.055060 0.000000 -2.705531 17 1 0 5.981283 -2.140713 -2.082420 18 1 0 3.841219 -2.136046 -0.840544 19 1 0 3.349544 0.000000 1.914423 20 1 0 1.211822 0.000000 3.160336 21 1 0 -0.936403 0.000000 1.931904 22 1 0 -0.937074 0.000000 -0.542751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388510 0.000000 3 C 2.401898 1.388510 0.000000 4 C 2.774295 2.406595 1.388736 0.000000 5 C 2.415259 2.792428 2.415259 1.393315 0.000000 6 C 1.388736 2.406595 2.774295 2.401486 1.393315 7 H 2.150193 3.390579 3.858038 3.381404 2.141978 8 C 3.780729 4.281826 3.780729 2.502997 1.489398 9 C 4.615490 5.131082 4.615490 3.363148 2.502997 10 C 5.928905 6.489438 5.928905 4.615490 3.780729 11 C 6.489438 7.074254 6.489438 5.131082 4.281826 12 C 5.928905 6.489438 5.928905 4.615490 3.780729 13 C 4.615490 5.131082 4.615490 3.363148 2.502997 14 H 4.474837 4.928117 4.474837 3.398940 2.698317 15 H 6.685422 7.239182 6.685422 5.417676 4.645617 16 H 7.556042 8.156902 7.556042 6.188857 5.364474 17 H 6.685422 7.239182 6.685422 5.417676 4.645617 18 H 4.474837 4.928117 4.474837 3.398940 2.698317 19 H 3.858038 3.390579 2.150193 1.083755 2.141978 20 H 3.384706 2.146597 1.082906 2.143866 3.393891 21 H 2.146882 1.082648 2.146882 3.388195 3.875076 22 H 1.082906 2.146597 3.384706 3.857194 3.393891 6 7 8 9 10 6 C 0.000000 7 H 1.083755 0.000000 8 C 2.502997 2.698317 0.000000 9 C 3.363148 3.398940 1.393315 0.000000 10 C 4.615490 4.474837 2.415259 1.388736 0.000000 11 C 5.131082 4.928117 2.792428 2.406595 1.388510 12 C 4.615490 4.474837 2.415259 2.774295 2.401898 13 C 3.363148 3.398940 1.393315 2.401486 2.774295 14 H 3.398940 3.520551 2.141978 3.381404 3.858038 15 H 5.417676 5.242467 3.393891 3.857194 3.384706 16 H 6.188857 5.922400 3.875076 3.388195 2.146882 17 H 5.417676 5.242467 3.393891 2.143866 1.082906 18 H 3.398940 3.520551 2.141978 1.083755 2.150193 19 H 3.381404 4.272092 2.698317 3.398940 4.474837 20 H 3.857194 4.940931 4.645617 5.417676 6.685422 21 H 3.388195 4.285983 5.364474 6.188857 7.556042 22 H 2.143866 2.474298 4.645617 5.417676 6.685422 11 12 13 14 15 11 C 0.000000 12 C 1.388510 0.000000 13 C 2.406595 1.388736 0.000000 14 H 3.390579 2.150193 1.083755 0.000000 15 H 2.146597 1.082906 2.143866 2.474298 0.000000 16 H 1.082648 2.146882 3.388195 4.285983 2.474655 17 H 2.146597 3.384706 3.857194 4.940931 4.281426 18 H 3.390579 3.858038 3.381404 4.272092 4.940931 19 H 4.928117 4.474837 3.398940 3.520551 5.242467 20 H 7.239182 6.685422 5.417676 5.242467 7.403843 21 H 8.156902 7.556042 6.188857 5.922400 8.279603 22 H 7.239182 6.685422 5.417676 5.242467 7.403843 16 17 18 19 20 16 H 0.000000 17 H 2.474655 0.000000 18 H 4.285983 2.474298 0.000000 19 H 5.922400 5.242467 3.520551 0.000000 20 H 8.279603 7.403843 5.242467 2.474298 0.000000 21 H 9.239550 8.279603 5.922400 4.285983 2.474655 22 H 8.279603 7.403843 5.242467 4.940931 4.281426 21 22 21 H 0.000000 22 H 2.474655 0.000000 Stoichiometry C12H10 Framework group D2D[C2(HCC.CCH),2SGD(C4H4)] Deg. of freedom 11 Full point group D2D NOp 8 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.200949 2.840218 2 6 0 0.000000 0.000000 3.537127 3 6 0 0.000000 -1.200949 2.840218 4 6 0 0.000000 -1.200743 1.451482 5 6 0 0.000000 0.000000 0.744699 6 6 0 0.000000 1.200743 1.451482 7 1 0 0.000000 2.136046 0.904004 8 6 0 0.000000 0.000000 -0.744699 9 6 0 -1.200743 0.000000 -1.451482 10 6 0 -1.200949 0.000000 -2.840218 11 6 0 0.000000 0.000000 -3.537127 12 6 0 1.200949 0.000000 -2.840218 13 6 0 1.200743 0.000000 -1.451482 14 1 0 2.136046 0.000000 -0.904004 15 1 0 2.140713 0.000000 -3.378298 16 1 0 0.000000 0.000000 -4.619775 17 1 0 -2.140713 0.000000 -3.378298 18 1 0 -2.136046 0.000000 -0.904004 19 1 0 0.000000 -2.136046 0.904004 20 1 0 0.000000 -2.140713 3.378298 21 1 0 0.000000 0.000000 4.619775 22 1 0 0.000000 2.140713 3.378298 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8828948 0.5147012 0.5147012 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 7 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 9 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 10 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 11 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 12 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 13 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 17 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 18 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 19 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 20 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 21 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 22 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 172 symmetry adapted cartesian basis functions of A1 symmetry. There are 44 symmetry adapted cartesian basis functions of A2 symmetry. There are 96 symmetry adapted cartesian basis functions of B1 symmetry. There are 96 symmetry adapted cartesian basis functions of B2 symmetry. There are 156 symmetry adapted basis functions of A1 symmetry. There are 44 symmetry adapted basis functions of A2 symmetry. There are 92 symmetry adapted basis functions of B1 symmetry. There are 92 symmetry adapted basis functions of B2 symmetry. 384 basis functions, 584 primitive gaussians, 408 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 601.0689719380 Hartrees. NAtoms= 22 NActive= 22 NUniq= 7 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 384 RedAO= T EigKep= 1.31D-06 NBF= 156 44 92 92 NBsUse= 384 1.00D-06 EigRej= -1.00D+00 NBFU= 156 44 92 92 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B2) (A1) (E) (E) (A1) (B2) (A1) (B2) (E) (E) (A1) (B2) (A1) (B2) (A1) (E) (E) (B2) (A1) (E) (E) (B2) (A1) (B2) (E) (E) (A1) (B2) (A1) (E) (E) (B2) (E) (E) (E) (E) (A1) (B1) (A2) (E) (E) Virtual (B1) (E) (E) (A2) (A1) (B2) (E) (E) (E) (E) (B2) (A1) (E) (E) (B2) (A1) (E) (E) (B1) (A1) (B2) (B2) (E) (E) (A2) (E) (E) (A1) (B2) (A1) (E) (E) (B2) (B1) (E) (E) (A1) (E) (E) (B2) (A1) (E) (E) (B2) (E) (E) (A1) (A2) (B2) (A1) (B2) (E) (E) (A1) (B2) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (B2) (A1) (B2) (E) (E) (A1) (B2) (B2) (A1) (E) (E) (A1) (B2) (E) (E) (B1) (B2) (A1) (E) (E) (E) (E) (B2) (A2) (B1) (E) (E) (E) (E) (B1) (B2) (A1) (A1) (A2) (E) (E) (E) (E) (B2) (A2) (A1) (B2) (E) (E) (B2) (E) (E) (A1) (A1) (B1) (A2) (E) (E) (B2) (E) (E) (B1) (B2) (A1) (E) (E) (E) (E) (A1) (B2) (A1) (B2) (E) (E) (A2) (A1) (B2) (A1) (E) (E) (E) (E) (B2) (B2) (E) (E) (B1) (E) (E) (A2) (A1) (E) (E) (B1) (A1) (A1) (E) (E) (B2) (B2) (E) (E) (A1) (B2) (A2) (E) (E) (A1) (E) (E) (B2) (B2) (E) (E) (A1) (B2) (A1) (E) (E) (E) (E) (B2) (A1) (E) (E) (B1) (B2) (A2) (E) (E) (A1) (E) (E) (B2) (B1) (A2) (A1) (B2) (E) (E) (B1) (A2) (A1) (E) (E) (B2) (A1) (E) (E) (E) (E) (B2) (A1) (E) (E) (A1) (B2) (E) (E) (A1) (B2) (E) (E) (B1) (A1) (E) (E) (E) (E) (B2) (A1) (A2) (B1) (B2) (E) (E) (A1) (E) (E) (A2) (B2) (E) (E) (B1) (E) (E) (B2) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (B2) (E) (E) (A1) (B1) (A2) (B1) (B2) (A1) (A2) (E) (E) (B2) (E) (E) (A1) (B2) (E) (E) (A1) (B2) (E) (E) (A1) (A2) (B1) (E) (E) (B1) (E) (E) (B2) (A2) (E) (E) (E) (E) (A1) (B2) (E) (E) (A2) (B1) (A1) (B2) (B2) (A1) (B2) (E) (E) (A1) (E) (E) (A1) (B2) (A1) (E) (E) (E) (E) (B2) (B2) (A1) (A1) (E) (E) (B2) (A1) (B2) (A1) (E) (E) (B2) (E) (E) (A1) (B2) (B2) (E) (E) (A1) (B2) (E) (E) (B2) (A1) (A1) The electronic state of the initial guess is 1-A1. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -463.227799999 A.U. after 12 cycles NFock= 12 Conv=0.80D-08 -V/T= 2.0040 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (B2) (A1) (E) (E) (A1) (B2) (E) (E) (A1) (B2) (A1) (B2) (A1) (E) (E) (B2) (A1) (E) (E) (B2) (A1) (B2) (A1) (E) (E) (B2) (E) (E) (A1) (E) (E) (B2) (E) (E) (A1) (B1) (A2) (E) (E) Virtual (B1) (A1) (B2) (E) (E) (E) (E) (A2) (A1) (B2) (E) (E) (B2) (A1) (E) (E) (B1) (B2) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (B2) (B1) (E) (E) (B2) (A1) (E) (E) (B2) (A2) (A1) (A1) (E) (E) (B2) (E) (E) (A1) (E) (E) (B2) (A1) (E) (E) (B2) (E) (E) (B2) (A1) (A1) (E) (E) (B2) (A1) (E) (E) (B2) (B2) (E) (E) (A1) (E) (E) (B2) (B2) (A1) (A1) (E) (E) (B2) (A1) (B1) (E) (E) (B2) (E) (E) (A1) (B2) (E) (E) (A2) (E) (E) (B1) (E) (E) (B1) (A1) (A1) (A2) (E) (E) (B2) (E) (E) (B2) (B2) (E) (E) (A1) (A2) (E) (E) (A1) (B2) (A1) (E) (E) (B2) (A2) (B1) (E) (E) (B2) (A1) (E) (E) (A1) (B1) (E) (E) (B2) (B2) (E) (E) (A1) (A1) (B2) (A2) (A1) (E) (E) (B2) (E) (E) (B2) (E) (E) (B1) (A1) (A2) (E) (E) (A1) (E) (E) (B1) (B2) (E) (E) (A1) (E) (E) (B2) (A2) (A1) (B2) (E) (E) (A1) (B2) (E) (E) (B2) (E) (E) (A1) (B2) (A1) (E) (E) (B2) (E) (E) (A1) (B1) (A2) (E) (E) (B2) (E) (E) (A1) (E) (E) (B1) (B2) (A2) (A1) (B2) (E) (E) (B1) (A2) (A1) (E) (E) (E) (E) (B2) (A1) (B2) (A1) (E) (E) (E) (E) (A1) (B2) (A1) (E) (E) (B2) (A1) (E) (E) (B2) (E) (E) (A1) (E) (E) (B2) (B1) (A1) (A2) (B1) (E) (E) (E) (E) (B2) (A2) (E) (E) (B1) (E) (E) (B2) (A1) (E) (E) (A2) (E) (E) (A1) (B2) (E) (E) (A1) (E) (E) (B1) (A2) (B2) (B1) (A1) (A2) (E) (E) (B2) (E) (E) (E) (E) (B2) (A1) (A1) (B2) (E) (E) (A1) (B1) (A2) (E) (E) (B1) (E) (E) (A2) (E) (E) (B2) (E) (E) (A1) (A2) (E) (E) (B1) (B2) (A1) (B2) (B2) (A1) (E) (E) (B2) (A1) (E) (E) (A1) (B2) (E) (E) (A1) (E) (E) (B2) (B2) (A1) (A1) (E) (E) (B2) (A1) (B2) (A1) (E) (E) (B2) (E) (E) (A1) (B2) (B2) (E) (E) (A1) (B2) (E) (E) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.55272 -10.55225 -10.54390 -10.54390 -10.54374 Alpha occ. eigenvalues -- -10.54374 -10.54278 -10.54277 -10.54269 -10.54269 Alpha occ. eigenvalues -- -10.54218 -10.54218 -0.97983 -0.95674 -0.87927 Alpha occ. eigenvalues -- -0.84638 -0.84638 -0.81925 -0.71027 -0.69215 Alpha occ. eigenvalues -- -0.69215 -0.66072 -0.60992 -0.58040 -0.53770 Alpha occ. eigenvalues -- -0.52626 -0.52626 -0.51604 -0.49026 -0.49026 Alpha occ. eigenvalues -- -0.48666 -0.43988 -0.43988 -0.43257 -0.40542 Alpha occ. eigenvalues -- -0.40542 -0.39082 -0.31396 -0.30680 -0.30576 Alpha occ. eigenvalues -- -0.30576 Alpha virt. eigenvalues -- 0.00400 0.00919 0.01699 0.01702 0.01702 Alpha virt. eigenvalues -- 0.03050 0.03050 0.03170 0.03407 0.04363 Alpha virt. eigenvalues -- 0.04856 0.04856 0.05914 0.06424 0.07941 Alpha virt. eigenvalues -- 0.07941 0.08737 0.09979 0.10262 0.10643 Alpha virt. eigenvalues -- 0.10643 0.11171 0.12934 0.12934 0.14112 Alpha virt. eigenvalues -- 0.14112 0.14157 0.14896 0.15560 0.15935 Alpha virt. eigenvalues -- 0.15935 0.17564 0.17584 0.18290 0.18290 Alpha virt. eigenvalues -- 0.18903 0.19548 0.20294 0.21140 0.21693 Alpha virt. eigenvalues -- 0.21693 0.21741 0.21760 0.21760 0.22387 Alpha virt. eigenvalues -- 0.22859 0.22859 0.23327 0.24320 0.24414 Alpha virt. eigenvalues -- 0.24414 0.25422 0.26204 0.26204 0.26653 Alpha virt. eigenvalues -- 0.26830 0.27965 0.28618 0.28618 0.28896 Alpha virt. eigenvalues -- 0.29255 0.30174 0.30174 0.30924 0.33891 Alpha virt. eigenvalues -- 0.35765 0.35765 0.36346 0.38256 0.38256 Alpha virt. eigenvalues -- 0.41139 0.41953 0.42776 0.47932 0.52325 Alpha virt. eigenvalues -- 0.52325 0.53050 0.53849 0.54164 0.54454 Alpha virt. eigenvalues -- 0.54454 0.54911 0.56197 0.56197 0.56261 Alpha virt. eigenvalues -- 0.57731 0.57948 0.57948 0.58248 0.60904 Alpha virt. eigenvalues -- 0.60904 0.61054 0.65085 0.65085 0.66571 Alpha virt. eigenvalues -- 0.66600 0.67212 0.67762 0.67944 0.67944 Alpha virt. eigenvalues -- 0.67978 0.68723 0.68723 0.70011 0.71367 Alpha virt. eigenvalues -- 0.72666 0.72666 0.73279 0.73874 0.74632 Alpha virt. eigenvalues -- 0.74632 0.75320 0.76828 0.76982 0.78118 Alpha virt. eigenvalues -- 0.78118 0.80447 0.81099 0.81104 0.82880 Alpha virt. eigenvalues -- 0.82880 0.83803 0.84109 0.85089 0.85089 Alpha virt. eigenvalues -- 0.85414 0.85872 0.86026 0.86026 0.87910 Alpha virt. eigenvalues -- 0.88964 0.88988 0.88988 0.89326 0.91270 Alpha virt. eigenvalues -- 0.93682 0.95112 0.99649 0.99972 0.99972 Alpha virt. eigenvalues -- 1.03946 1.04148 1.04148 1.05365 1.07202 Alpha virt. eigenvalues -- 1.07202 1.13315 1.16203 1.16507 1.16719 Alpha virt. eigenvalues -- 1.16719 1.23116 1.24957 1.24957 1.25854 Alpha virt. eigenvalues -- 1.26658 1.30910 1.30910 1.31370 1.34775 Alpha virt. eigenvalues -- 1.34775 1.34802 1.37498 1.37682 1.38564 Alpha virt. eigenvalues -- 1.38842 1.38842 1.39241 1.42536 1.42835 Alpha virt. eigenvalues -- 1.42835 1.45067 1.48363 1.48363 1.50394 Alpha virt. eigenvalues -- 1.52428 1.54729 1.55957 1.55957 1.59243 Alpha virt. eigenvalues -- 1.60068 1.60068 1.63185 1.64576 1.67178 Alpha virt. eigenvalues -- 1.67212 1.67212 1.69395 1.71753 1.71753 Alpha virt. eigenvalues -- 1.72960 1.79689 1.79689 1.81632 1.82081 Alpha virt. eigenvalues -- 1.83260 1.86447 1.90587 1.98230 1.98230 Alpha virt. eigenvalues -- 2.01947 2.04531 2.05168 2.15525 2.15525 Alpha virt. eigenvalues -- 2.25227 2.25227 2.28139 2.28964 2.37204 Alpha virt. eigenvalues -- 2.38404 2.39348 2.39348 2.49993 2.49993 Alpha virt. eigenvalues -- 2.63017 2.63373 2.68191 2.68297 2.68297 Alpha virt. eigenvalues -- 2.70115 2.76747 2.77337 2.77337 2.78222 Alpha virt. eigenvalues -- 2.78711 2.78711 2.79297 2.80004 2.80004 Alpha virt. eigenvalues -- 2.81193 2.85421 2.86779 2.90797 2.90925 Alpha virt. eigenvalues -- 2.91730 2.91730 2.97456 2.97456 2.98109 Alpha virt. eigenvalues -- 2.99419 3.02045 3.02045 3.03577 3.12040 Alpha virt. eigenvalues -- 3.12040 3.12138 3.15523 3.18302 3.18302 Alpha virt. eigenvalues -- 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0.00000 0.00000 0.00000 0.00000 380 2S 0.00000 0.00000 0.00000 -0.00004 0.00000 381 3S 0.00000 0.00000 -0.00004 -0.00021 0.00000 382 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 383 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 384 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 371 372 373 374 375 371 4PY 0.00123 372 4PZ 0.00000 0.00046 373 21 H 1S 0.00000 0.00000 0.08287 374 2S -0.00003 0.00000 0.08354 0.16969 375 3S -0.00006 -0.00001 0.01236 0.03861 0.01912 376 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 377 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 378 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 379 22 H 1S 0.00000 0.00000 0.00000 -0.00003 -0.00025 380 2S 0.00000 0.00000 -0.00003 -0.00056 -0.00112 381 3S 0.00000 0.00000 -0.00025 -0.00110 -0.00115 382 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 383 4PY 0.00000 0.00000 0.00000 -0.00003 -0.00006 384 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 376 377 378 379 380 376 4PX 0.00037 377 4PY 0.00000 0.00010 378 4PZ 0.00000 0.00000 0.00159 379 22 H 1S 0.00000 0.00000 0.00000 0.08291 380 2S 0.00000 -0.00001 -0.00001 0.08355 0.16962 381 3S 0.00000 -0.00004 -0.00003 0.01217 0.03803 382 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 383 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 384 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 381 382 383 384 381 3S 0.01867 382 4PX 0.00000 0.00036 383 4PY 0.00000 0.00000 0.00123 384 4PZ 0.00000 0.00000 0.00000 0.00046 Gross orbital populations: 1 1 1 C 1S 1.10523 2 2S 0.88548 3 2PX 0.16426 4 2PY 0.23320 5 2PZ 0.23738 6 3S 0.76183 7 3PX 0.42221 8 3PY 0.52304 9 3PZ 0.53133 10 4S 0.43060 11 4PX 0.35321 12 4PY 0.20952 13 4PZ 0.16987 14 5S 0.12276 15 5PX 0.02894 16 5PY 0.01479 17 5PZ 0.01670 18 6D 0 0.00465 19 6D+1 0.00163 20 6D-1 0.00529 21 6D+2 0.00233 22 6D-2 0.00101 23 7D 0 0.01107 24 7D+1 0.02137 25 7D-1 0.01654 26 7D+2 0.00549 27 7D-2 0.01048 28 2 C 1S 1.10522 29 2S 0.88551 30 2PX 0.16542 31 2PY 0.23946 32 2PZ 0.23060 33 3S 0.76119 34 3PX 0.42499 35 3PY 0.53682 36 3PZ 0.51782 37 4S 0.43207 38 4PX 0.35497 39 4PY 0.14460 40 4PZ 0.23441 41 5S -0.08215 42 5PX 0.01375 43 5PY -0.01420 44 5PZ 0.02783 45 6D 0 0.00393 46 6D+1 0.00074 47 6D-1 0.00547 48 6D+2 0.00291 49 6D-2 0.00184 50 7D 0 0.01477 51 7D+1 0.00488 52 7D-1 0.00939 53 7D+2 0.00928 54 7D-2 0.02620 55 3 C 1S 1.10523 56 2S 0.88548 57 2PX 0.16426 58 2PY 0.23320 59 2PZ 0.23738 60 3S 0.76183 61 3PX 0.42221 62 3PY 0.52304 63 3PZ 0.53133 64 4S 0.43060 65 4PX 0.35321 66 4PY 0.20952 67 4PZ 0.16987 68 5S 0.12276 69 5PX 0.02894 70 5PY 0.01479 71 5PZ 0.01670 72 6D 0 0.00465 73 6D+1 0.00163 74 6D-1 0.00529 75 6D+2 0.00233 76 6D-2 0.00101 77 7D 0 0.01107 78 7D+1 0.02137 79 7D-1 0.01654 80 7D+2 0.00549 81 7D-2 0.01048 82 4 C 1S 1.10524 83 2S 0.88538 84 2PX 0.16617 85 2PY 0.23090 86 2PZ 0.23729 87 3S 0.76213 88 3PX 0.42328 89 3PY 0.52096 90 3PZ 0.53469 91 4S 0.44312 92 4PX 0.35958 93 4PY 0.26941 94 4PZ 0.16419 95 5S -0.13867 96 5PX 0.02728 97 5PY 0.04135 98 5PZ 0.16561 99 6D 0 0.00456 100 6D+1 0.00156 101 6D-1 0.00540 102 6D+2 0.00224 103 6D-2 0.00102 104 7D 0 0.01041 105 7D+1 0.02180 106 7D-1 0.02102 107 7D+2 0.00595 108 7D-2 0.00863 109 5 C 1S 1.10527 110 2S 0.88521 111 2PX 0.16801 112 2PY 0.24009 113 2PZ 0.22302 114 3S 0.75802 115 3PX 0.42395 116 3PY 0.54339 117 3PZ 0.53660 118 4S 0.37531 119 4PX 0.32322 120 4PY 0.17375 121 4PZ 0.02885 122 5S -0.24410 123 5PX -0.04996 124 5PY -0.19131 125 5PZ 0.00548 126 6D 0 0.00437 127 6D+1 0.00130 128 6D-1 0.00630 129 6D+2 0.00287 130 6D-2 0.00183 131 7D 0 0.03089 132 7D+1 0.01926 133 7D-1 0.03360 134 7D+2 0.01026 135 7D-2 0.02910 136 6 C 1S 1.10524 137 2S 0.88538 138 2PX 0.16617 139 2PY 0.23090 140 2PZ 0.23729 141 3S 0.76213 142 3PX 0.42328 143 3PY 0.52096 144 3PZ 0.53469 145 4S 0.44312 146 4PX 0.35958 147 4PY 0.26941 148 4PZ 0.16419 149 5S -0.13867 150 5PX 0.02728 151 5PY 0.04135 152 5PZ 0.16561 153 6D 0 0.00456 154 6D+1 0.00156 155 6D-1 0.00540 156 6D+2 0.00224 157 6D-2 0.00102 158 7D 0 0.01041 159 7D+1 0.02180 160 7D-1 0.02102 161 7D+2 0.00595 162 7D-2 0.00863 163 7 H 1S 0.27916 164 2S 0.49274 165 3S 0.06922 166 4PX 0.00504 167 4PY 0.01253 168 4PZ 0.00620 169 8 C 1S 1.10527 170 2S 0.88521 171 2PX 0.24009 172 2PY 0.16801 173 2PZ 0.22302 174 3S 0.75802 175 3PX 0.54339 176 3PY 0.42395 177 3PZ 0.53660 178 4S 0.37531 179 4PX 0.17375 180 4PY 0.32322 181 4PZ 0.02885 182 5S -0.24410 183 5PX -0.19131 184 5PY -0.04996 185 5PZ 0.00548 186 6D 0 0.00437 187 6D+1 0.00630 188 6D-1 0.00130 189 6D+2 0.00287 190 6D-2 0.00183 191 7D 0 0.03089 192 7D+1 0.03360 193 7D-1 0.01926 194 7D+2 0.01026 195 7D-2 0.02910 196 9 C 1S 1.10524 197 2S 0.88538 198 2PX 0.23090 199 2PY 0.16617 200 2PZ 0.23729 201 3S 0.76213 202 3PX 0.52096 203 3PY 0.42328 204 3PZ 0.53469 205 4S 0.44312 206 4PX 0.26941 207 4PY 0.35958 208 4PZ 0.16419 209 5S -0.13867 210 5PX 0.04135 211 5PY 0.02728 212 5PZ 0.16561 213 6D 0 0.00456 214 6D+1 0.00540 215 6D-1 0.00156 216 6D+2 0.00224 217 6D-2 0.00102 218 7D 0 0.01041 219 7D+1 0.02102 220 7D-1 0.02180 221 7D+2 0.00595 222 7D-2 0.00863 223 10 C 1S 1.10523 224 2S 0.88548 225 2PX 0.23320 226 2PY 0.16426 227 2PZ 0.23738 228 3S 0.76183 229 3PX 0.52304 230 3PY 0.42221 231 3PZ 0.53133 232 4S 0.43060 233 4PX 0.20952 234 4PY 0.35321 235 4PZ 0.16987 236 5S 0.12276 237 5PX 0.01479 238 5PY 0.02894 239 5PZ 0.01670 240 6D 0 0.00465 241 6D+1 0.00529 242 6D-1 0.00163 243 6D+2 0.00233 244 6D-2 0.00101 245 7D 0 0.01107 246 7D+1 0.01654 247 7D-1 0.02137 248 7D+2 0.00549 249 7D-2 0.01048 250 11 C 1S 1.10522 251 2S 0.88551 252 2PX 0.23946 253 2PY 0.16542 254 2PZ 0.23060 255 3S 0.76119 256 3PX 0.53682 257 3PY 0.42499 258 3PZ 0.51782 259 4S 0.43207 260 4PX 0.14460 261 4PY 0.35497 262 4PZ 0.23441 263 5S -0.08215 264 5PX -0.01420 265 5PY 0.01375 266 5PZ 0.02783 267 6D 0 0.00393 268 6D+1 0.00547 269 6D-1 0.00074 270 6D+2 0.00291 271 6D-2 0.00184 272 7D 0 0.01477 273 7D+1 0.00939 274 7D-1 0.00488 275 7D+2 0.00928 276 7D-2 0.02620 277 12 C 1S 1.10523 278 2S 0.88548 279 2PX 0.23320 280 2PY 0.16426 281 2PZ 0.23738 282 3S 0.76183 283 3PX 0.52304 284 3PY 0.42221 285 3PZ 0.53133 286 4S 0.43060 287 4PX 0.20952 288 4PY 0.35321 289 4PZ 0.16987 290 5S 0.12276 291 5PX 0.01479 292 5PY 0.02894 293 5PZ 0.01670 294 6D 0 0.00465 295 6D+1 0.00529 296 6D-1 0.00163 297 6D+2 0.00233 298 6D-2 0.00101 299 7D 0 0.01107 300 7D+1 0.01654 301 7D-1 0.02137 302 7D+2 0.00549 303 7D-2 0.01048 304 13 C 1S 1.10524 305 2S 0.88538 306 2PX 0.23090 307 2PY 0.16617 308 2PZ 0.23729 309 3S 0.76213 310 3PX 0.52096 311 3PY 0.42328 312 3PZ 0.53469 313 4S 0.44312 314 4PX 0.26941 315 4PY 0.35958 316 4PZ 0.16419 317 5S -0.13867 318 5PX 0.04135 319 5PY 0.02728 320 5PZ 0.16561 321 6D 0 0.00456 322 6D+1 0.00540 323 6D-1 0.00156 324 6D+2 0.00224 325 6D-2 0.00102 326 7D 0 0.01041 327 7D+1 0.02102 328 7D-1 0.02180 329 7D+2 0.00595 330 7D-2 0.00863 331 14 H 1S 0.27916 332 2S 0.49274 333 3S 0.06922 334 4PX 0.01253 335 4PY 0.00504 336 4PZ 0.00620 337 15 H 1S 0.27981 338 2S 0.50271 339 3S 0.06839 340 4PX 0.01288 341 4PY 0.00525 342 4PZ 0.00586 343 16 H 1S 0.27980 344 2S 0.50284 345 3S 0.07001 346 4PX 0.00248 347 4PY 0.00533 348 4PZ 0.01624 349 17 H 1S 0.27981 350 2S 0.50271 351 3S 0.06839 352 4PX 0.01288 353 4PY 0.00525 354 4PZ 0.00586 355 18 H 1S 0.27916 356 2S 0.49274 357 3S 0.06922 358 4PX 0.01253 359 4PY 0.00504 360 4PZ 0.00620 361 19 H 1S 0.27916 362 2S 0.49274 363 3S 0.06922 364 4PX 0.00504 365 4PY 0.01253 366 4PZ 0.00620 367 20 H 1S 0.27981 368 2S 0.50271 369 3S 0.06839 370 4PX 0.00525 371 4PY 0.01288 372 4PZ 0.00586 373 21 H 1S 0.27980 374 2S 0.50284 375 3S 0.07001 376 4PX 0.00533 377 4PY 0.00248 378 4PZ 0.01624 379 22 H 1S 0.27981 380 2S 0.50271 381 3S 0.06839 382 4PX 0.00525 383 4PY 0.01288 384 4PZ 0.00586 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.296558 0.755638 0.071466 -0.587258 -0.026932 -0.175667 2 C 0.755638 5.129233 0.755638 -0.255523 -0.436770 -0.255523 3 C 0.071466 0.755638 6.296558 -0.175667 -0.026932 -0.587258 4 C -0.587258 -0.255523 -0.175667 6.671077 0.040669 -0.410709 5 C -0.026932 -0.436770 -0.026932 0.040669 8.192114 0.040669 6 C -0.175667 -0.255523 -0.587258 -0.410709 0.040669 6.671077 7 H -0.062214 0.007603 -0.010649 0.031223 -0.014095 0.364452 8 C -0.425533 -0.036148 -0.425533 0.366416 -2.321635 0.366416 9 C 0.039709 0.020350 0.039709 0.088883 0.366416 0.088883 10 C 0.014628 0.001875 0.014628 0.039709 -0.425533 0.039709 11 C 0.001875 0.001170 0.001875 0.020350 -0.036148 0.020350 12 C 0.014628 0.001875 0.014628 0.039709 -0.425533 0.039709 13 C 0.039709 0.020350 0.039709 0.088883 0.366416 0.088883 14 H 0.002013 -0.001461 0.002013 -0.013493 0.064603 -0.013493 15 H -0.000248 0.000048 -0.000248 0.000100 0.000279 0.000100 16 H -0.000009 0.000004 -0.000009 -0.000010 0.006442 -0.000010 17 H -0.000248 0.000048 -0.000248 0.000100 0.000279 0.000100 18 H 0.002013 -0.001461 0.002013 -0.013493 0.064603 -0.013493 19 H -0.010649 0.007603 -0.062214 0.364452 -0.014095 0.031223 20 H 0.012680 -0.027961 0.375454 -0.023212 0.017499 -0.010914 21 H -0.047389 0.399084 -0.047389 0.019197 -0.005244 0.019197 22 H 0.375454 -0.027961 0.012680 -0.010914 0.017499 -0.023212 7 8 9 10 11 12 1 C -0.062214 -0.425533 0.039709 0.014628 0.001875 0.014628 2 C 0.007603 -0.036148 0.020350 0.001875 0.001170 0.001875 3 C -0.010649 -0.425533 0.039709 0.014628 0.001875 0.014628 4 C 0.031223 0.366416 0.088883 0.039709 0.020350 0.039709 5 C -0.014095 -2.321635 0.366416 -0.425533 -0.036148 -0.425533 6 C 0.364452 0.366416 0.088883 0.039709 0.020350 0.039709 7 H 0.512551 0.064603 -0.013493 0.002013 -0.001461 0.002013 8 C 0.064603 8.192114 0.040669 -0.026932 -0.436770 -0.026932 9 C -0.013493 0.040669 6.671077 -0.175667 -0.255523 -0.587258 10 C 0.002013 -0.026932 -0.175667 6.296558 0.755638 0.071466 11 C -0.001461 -0.436770 -0.255523 0.755638 5.129233 0.755638 12 C 0.002013 -0.026932 -0.587258 0.071466 0.755638 6.296558 13 C -0.013493 0.040669 -0.410709 -0.587258 -0.255523 -0.175667 14 H 0.000468 -0.014095 0.031223 -0.010649 0.007603 -0.062214 15 H 0.000007 0.017499 -0.010914 0.012680 -0.027961 0.375454 16 H -0.000001 -0.005244 0.019197 -0.047389 0.399084 -0.047389 17 H 0.000007 0.017499 -0.023212 0.375454 -0.027961 0.012680 18 H 0.000468 -0.014095 0.364452 -0.062214 0.007603 -0.010649 19 H -0.000340 0.064603 -0.013493 0.002013 -0.001461 0.002013 20 H 0.000067 0.000279 0.000100 -0.000248 0.000048 -0.000248 21 H -0.000289 0.006442 -0.000010 -0.000009 0.000004 -0.000009 22 H -0.004536 0.000279 0.000100 -0.000248 0.000048 -0.000248 13 14 15 16 17 18 1 C 0.039709 0.002013 -0.000248 -0.000009 -0.000248 0.002013 2 C 0.020350 -0.001461 0.000048 0.000004 0.000048 -0.001461 3 C 0.039709 0.002013 -0.000248 -0.000009 -0.000248 0.002013 4 C 0.088883 -0.013493 0.000100 -0.000010 0.000100 -0.013493 5 C 0.366416 0.064603 0.000279 0.006442 0.000279 0.064603 6 C 0.088883 -0.013493 0.000100 -0.000010 0.000100 -0.013493 7 H -0.013493 0.000468 0.000007 -0.000001 0.000007 0.000468 8 C 0.040669 -0.014095 0.017499 -0.005244 0.017499 -0.014095 9 C -0.410709 0.031223 -0.010914 0.019197 -0.023212 0.364452 10 C -0.587258 -0.010649 0.012680 -0.047389 0.375454 -0.062214 11 C -0.255523 0.007603 -0.027961 0.399084 -0.027961 0.007603 12 C -0.175667 -0.062214 0.375454 -0.047389 0.012680 -0.010649 13 C 6.671077 0.364452 -0.023212 0.019197 -0.010914 0.031223 14 H 0.364452 0.512551 -0.004536 -0.000289 0.000067 -0.000340 15 H -0.023212 -0.004536 0.540738 -0.004667 -0.000295 0.000067 16 H 0.019197 -0.000289 -0.004667 0.542749 -0.004667 -0.000289 17 H -0.010914 0.000067 -0.000295 -0.004667 0.540738 -0.004536 18 H 0.031223 -0.000340 0.000067 -0.000289 -0.004536 0.512551 19 H -0.013493 0.000468 0.000007 -0.000001 0.000007 0.000468 20 H 0.000100 0.000007 0.000000 0.000000 0.000000 0.000007 21 H -0.000010 -0.000001 0.000000 0.000000 0.000000 -0.000001 22 H 0.000100 0.000007 0.000000 0.000000 0.000000 0.000007 19 20 21 22 1 C -0.010649 0.012680 -0.047389 0.375454 2 C 0.007603 -0.027961 0.399084 -0.027961 3 C -0.062214 0.375454 -0.047389 0.012680 4 C 0.364452 -0.023212 0.019197 -0.010914 5 C -0.014095 0.017499 -0.005244 0.017499 6 C 0.031223 -0.010914 0.019197 -0.023212 7 H -0.000340 0.000067 -0.000289 -0.004536 8 C 0.064603 0.000279 0.006442 0.000279 9 C -0.013493 0.000100 -0.000010 0.000100 10 C 0.002013 -0.000248 -0.000009 -0.000248 11 C -0.001461 0.000048 0.000004 0.000048 12 C 0.002013 -0.000248 -0.000009 -0.000248 13 C -0.013493 0.000100 -0.000010 0.000100 14 H 0.000468 0.000007 -0.000001 0.000007 15 H 0.000007 0.000000 0.000000 0.000000 16 H -0.000001 0.000000 0.000000 0.000000 17 H 0.000007 0.000000 0.000000 0.000000 18 H 0.000468 0.000007 -0.000001 0.000007 19 H 0.512551 -0.004536 -0.000289 0.000067 20 H -0.004536 0.540738 -0.004667 -0.000295 21 H -0.000289 -0.004667 0.542749 -0.004667 22 H 0.000067 -0.000295 -0.004667 0.540738 Mulliken charges: 1 1 C -0.290222 2 C -0.057710 3 C -0.290222 4 C -0.280490 5 C 0.555428 6 C -0.280490 7 H 0.135098 8 C 0.555428 9 C -0.280490 10 C -0.290222 11 C -0.057710 12 C -0.290222 13 C -0.280490 14 H 0.135098 15 H 0.125102 16 H 0.123304 17 H 0.125102 18 H 0.135098 19 H 0.135098 20 H 0.125102 21 H 0.123304 22 H 0.125102 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.165120 2 C 0.065595 3 C -0.165120 4 C -0.145391 5 C 0.555428 6 C -0.145391 8 C 0.555428 9 C -0.145391 10 C -0.165120 11 C 0.065595 12 C -0.165120 13 C -0.145391 Electronic spatial extent (au): = 2286.7639 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= -69.7776 YY= -69.7776 ZZ= -62.1681 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5365 YY= -2.5365 ZZ= 5.0730 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= -18.6805 XZZ= 0.0000 YZZ= 0.0000 YYZ= 18.6805 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -315.2957 YYYY= -315.2957 ZZZZ= -2292.4068 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -127.8258 XXZZ= -485.0355 YYZZ= -485.0355 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.010689719380D+02 E-N=-2.276408004775D+03 KE= 4.613872204645D+02 Symmetry A1 KE= 2.921916185946D+02 Symmetry A2 KE= 4.367924276832D+00 Symmetry B1 KE= 8.241383879654D+01 Symmetry B2 KE= 8.241383879654D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -10.552721 16.000759 2 (B2)--O -10.552252 16.007497 3 (B2)--O -10.543898 16.000530 4 (A1)--O -10.543896 16.000817 5 (E)--O -10.543736 16.001063 6 (E)--O -10.543736 16.001063 7 (A1)--O -10.542779 16.005376 8 (B2)--O -10.542774 16.005964 9 (E)--O -10.542687 16.008772 10 (E)--O -10.542687 16.008772 11 (A1)--O -10.542176 16.010559 12 (B2)--O -10.542176 16.010639 13 (A1)--O -0.979829 1.445227 14 (B2)--O -0.956738 1.463097 15 (A1)--O -0.879267 1.546409 16 (E)--O -0.846378 1.571352 17 (E)--O -0.846378 1.571352 18 (B2)--O -0.819250 1.631939 19 (A1)--O -0.710268 1.510667 20 (E)--O -0.692152 1.435336 21 (E)--O -0.692152 1.435336 22 (B2)--O -0.660719 1.431103 23 (A1)--O -0.609924 0.987968 24 (B2)--O -0.580405 1.099093 25 (A1)--O -0.537701 1.357401 26 (E)--O -0.526258 1.421998 27 (E)--O -0.526258 1.421998 28 (B2)--O -0.516044 1.278137 29 (E)--O -0.490265 1.227592 30 (E)--O -0.490265 1.227592 31 (A1)--O -0.486656 1.322027 32 (E)--O -0.439877 0.988055 33 (E)--O -0.439877 0.988055 34 (B2)--O -0.432570 1.405341 35 (E)--O -0.405417 1.385089 36 (E)--O -0.405417 1.385089 37 (A1)--O -0.390821 1.575260 38 (B1)--O -0.313962 1.073804 39 (A2)--O -0.306799 1.110158 40 (E)--O -0.305761 1.167662 41 (E)--O -0.305761 1.167662 42 (B1)--V 0.004000 1.046488 43 (A1)--V 0.009193 0.184380 44 (B2)--V 0.016994 0.191248 45 (E)--V 0.017024 1.030034 46 (E)--V 0.017024 1.030034 47 (E)--V 0.030502 0.343702 48 (E)--V 0.030502 0.343702 49 (A2)--V 0.031696 1.209229 50 (A1)--V 0.034070 0.184803 51 (B2)--V 0.043631 0.195264 52 (E)--V 0.048560 0.198214 53 (E)--V 0.048560 0.198214 54 (B2)--V 0.059138 0.199055 55 (A1)--V 0.064244 0.208860 56 (E)--V 0.079414 0.211263 57 (E)--V 0.079414 0.211263 58 (B1)--V 0.087365 0.245345 59 (B2)--V 0.099786 0.232634 60 (A1)--V 0.102624 0.242365 61 (E)--V 0.106431 0.259867 62 (E)--V 0.106431 0.259867 63 (A2)--V 0.111706 0.357969 64 (E)--V 0.129335 0.302445 65 (E)--V 0.129335 0.302445 66 (E)--V 0.141117 0.438049 67 (E)--V 0.141117 0.438049 68 (A1)--V 0.141573 0.313660 69 (B2)--V 0.148955 0.336756 70 (B1)--V 0.155597 0.488743 71 (E)--V 0.159352 0.303621 72 (E)--V 0.159352 0.303621 73 (B2)--V 0.175644 0.726290 74 (A1)--V 0.175841 0.494972 75 (E)--V 0.182900 0.420068 76 (E)--V 0.182900 0.420068 77 (B2)--V 0.189032 0.338325 78 (A2)--V 0.195477 0.368188 79 (A1)--V 0.202944 0.619752 80 (A1)--V 0.211399 0.377613 81 (E)--V 0.216932 0.712105 82 (E)--V 0.216932 0.712105 83 (B2)--V 0.217406 0.691763 84 (E)--V 0.217600 0.829479 85 (E)--V 0.217600 0.829479 86 (A1)--V 0.223872 0.497667 87 (E)--V 0.228592 0.735226 88 (E)--V 0.228592 0.735226 89 (B2)--V 0.233267 0.475596 90 (A1)--V 0.243204 0.813587 91 (E)--V 0.244139 0.793211 92 (E)--V 0.244139 0.793211 93 (B2)--V 0.254218 0.823119 94 (E)--V 0.262041 0.558361 95 (E)--V 0.262041 0.558361 96 (B2)--V 0.266531 0.595981 97 (A1)--V 0.268299 0.497551 98 (A1)--V 0.279654 0.869859 99 (E)--V 0.286182 0.474331 100 (E)--V 0.286182 0.474331 101 (B2)--V 0.288964 0.944527 102 (A1)--V 0.292551 0.668189 103 (E)--V 0.301741 0.839276 104 (E)--V 0.301741 0.839276 105 (B2)--V 0.309237 1.345205 106 (B2)--V 0.338909 0.883532 107 (E)--V 0.357648 1.308558 108 (E)--V 0.357648 1.308558 109 (A1)--V 0.363462 1.381870 110 (E)--V 0.382560 1.400680 111 (E)--V 0.382560 1.400680 112 (B2)--V 0.411388 1.410661 113 (B2)--V 0.419534 1.365868 114 (A1)--V 0.427764 1.498404 115 (A1)--V 0.479320 1.336032 116 (E)--V 0.523246 1.289967 117 (E)--V 0.523246 1.289967 118 (B2)--V 0.530500 1.489126 119 (A1)--V 0.538494 1.809120 120 (B1)--V 0.541639 1.260104 121 (E)--V 0.544545 1.378285 122 (E)--V 0.544545 1.378285 123 (B2)--V 0.549110 1.804187 124 (E)--V 0.561969 1.390495 125 (E)--V 0.561969 1.390495 126 (A1)--V 0.562613 1.547996 127 (B2)--V 0.577309 1.625670 128 (E)--V 0.579484 1.367683 129 (E)--V 0.579484 1.367683 130 (A2)--V 0.582480 1.282209 131 (E)--V 0.609041 1.423162 132 (E)--V 0.609041 1.423162 133 (B1)--V 0.610536 1.413414 134 (E)--V 0.650855 1.592580 135 (E)--V 0.650855 1.592580 136 (B1)--V 0.665712 1.294835 137 (A1)--V 0.665995 1.414529 138 (A1)--V 0.672122 1.742716 139 (A2)--V 0.677617 1.472914 140 (E)--V 0.679442 1.577344 141 (E)--V 0.679442 1.577344 142 (B2)--V 0.679781 1.824517 143 (E)--V 0.687228 1.758824 144 (E)--V 0.687228 1.758824 145 (B2)--V 0.700109 1.745281 146 (B2)--V 0.713671 1.456641 147 (E)--V 0.726660 1.548472 148 (E)--V 0.726660 1.548472 149 (A1)--V 0.732788 1.519227 150 (A2)--V 0.738735 1.302066 151 (E)--V 0.746316 1.791197 152 (E)--V 0.746316 1.791197 153 (A1)--V 0.753202 1.860107 154 (B2)--V 0.768284 2.159580 155 (A1)--V 0.769818 2.090542 156 (E)--V 0.781178 1.581526 157 (E)--V 0.781178 1.581526 158 (B2)--V 0.804475 1.995927 159 (A2)--V 0.810992 1.406765 160 (B1)--V 0.811036 1.385987 161 (E)--V 0.828798 2.259554 162 (E)--V 0.828798 2.259554 163 (B2)--V 0.838032 1.469686 164 (A1)--V 0.841091 1.691841 165 (E)--V 0.850892 1.947130 166 (E)--V 0.850892 1.947130 167 (A1)--V 0.854139 1.918925 168 (B1)--V 0.858724 1.494457 169 (E)--V 0.860263 1.744569 170 (E)--V 0.860263 1.744569 171 (B2)--V 0.879097 1.605485 172 (B2)--V 0.889640 2.506686 173 (E)--V 0.889877 1.682216 174 (E)--V 0.889877 1.682216 175 (A1)--V 0.893257 1.904436 176 (A1)--V 0.912699 2.041496 177 (B2)--V 0.936816 2.222835 178 (A2)--V 0.951121 1.655547 179 (A1)--V 0.996494 2.004924 180 (E)--V 0.999721 1.518089 181 (E)--V 0.999721 1.518089 182 (B2)--V 1.039458 1.737716 183 (E)--V 1.041479 1.724226 184 (E)--V 1.041479 1.724226 185 (B2)--V 1.053654 1.883312 186 (E)--V 1.072016 1.937918 187 (E)--V 1.072016 1.937918 188 (B1)--V 1.133147 1.635614 189 (A1)--V 1.162030 2.099597 190 (A2)--V 1.165069 1.697710 191 (E)--V 1.167188 1.755458 192 (E)--V 1.167188 1.755458 193 (A1)--V 1.231158 2.064026 194 (E)--V 1.249573 1.933719 195 (E)--V 1.249573 1.933719 196 (B1)--V 1.258535 1.880134 197 (B2)--V 1.266575 2.280223 198 (E)--V 1.309100 2.078343 199 (E)--V 1.309100 2.078343 200 (A1)--V 1.313703 2.476435 201 (E)--V 1.347752 2.359504 202 (E)--V 1.347752 2.359504 203 (B2)--V 1.348019 2.660705 204 (A2)--V 1.374978 2.055830 205 (A1)--V 1.376823 2.195094 206 (B2)--V 1.385642 2.558448 207 (E)--V 1.388418 2.124574 208 (E)--V 1.388418 2.124574 209 (A1)--V 1.392405 2.594109 210 (B2)--V 1.425363 2.444930 211 (E)--V 1.428346 2.498493 212 (E)--V 1.428346 2.498493 213 (B2)--V 1.450674 2.678348 214 (E)--V 1.483629 2.445970 215 (E)--V 1.483629 2.445970 216 (A1)--V 1.503935 2.570475 217 (B2)--V 1.524282 2.607733 218 (A1)--V 1.547292 2.737880 219 (E)--V 1.559574 2.553349 220 (E)--V 1.559574 2.553349 221 (B2)--V 1.592431 2.408024 222 (E)--V 1.600683 2.816108 223 (E)--V 1.600683 2.816108 224 (A1)--V 1.631852 2.592433 225 (B1)--V 1.645758 2.129473 226 (A2)--V 1.671783 2.195123 227 (E)--V 1.672124 2.619066 228 (E)--V 1.672124 2.619066 229 (B2)--V 1.693950 3.074542 230 (E)--V 1.717529 2.521057 231 (E)--V 1.717529 2.521057 232 (A1)--V 1.729601 2.751775 233 (E)--V 1.796891 2.864903 234 (E)--V 1.796891 2.864903 235 (B1)--V 1.816325 2.594873 236 (B2)--V 1.820811 3.101922 237 (A2)--V 1.832605 2.623363 238 (A1)--V 1.864473 3.324895 239 (B2)--V 1.905869 2.889724 240 (E)--V 1.982301 2.694355 241 (E)--V 1.982301 2.694355 242 (B1)--V 2.019466 2.680970 243 (A2)--V 2.045310 2.664859 244 (A1)--V 2.051678 3.428340 245 (E)--V 2.155251 3.095066 246 (E)--V 2.155251 3.095066 247 (E)--V 2.252268 3.094866 248 (E)--V 2.252268 3.094866 249 (B2)--V 2.281388 4.172222 250 (A1)--V 2.289641 4.228996 251 (B2)--V 2.372036 3.735556 252 (A1)--V 2.384036 3.704434 253 (E)--V 2.393484 4.422090 254 (E)--V 2.393484 4.422090 255 (E)--V 2.499929 3.935870 256 (E)--V 2.499929 3.935870 257 (A1)--V 2.630171 4.038737 258 (B2)--V 2.633735 3.790798 259 (A1)--V 2.681908 3.876830 260 (E)--V 2.682973 3.614718 261 (E)--V 2.682973 3.614718 262 (B2)--V 2.701146 4.000870 263 (A1)--V 2.767470 4.119281 264 (E)--V 2.773368 4.069976 265 (E)--V 2.773368 4.069976 266 (B2)--V 2.782215 4.090069 267 (E)--V 2.787110 5.102280 268 (E)--V 2.787110 5.102280 269 (A1)--V 2.792969 4.056062 270 (E)--V 2.800040 5.336536 271 (E)--V 2.800040 5.336536 272 (B2)--V 2.811929 4.119513 273 (B1)--V 2.854205 6.114106 274 (A1)--V 2.867789 4.714583 275 (A2)--V 2.907970 6.338229 276 (B1)--V 2.909246 6.351684 277 (E)--V 2.917304 6.258529 278 (E)--V 2.917304 6.258529 279 (E)--V 2.974565 5.656445 280 (E)--V 2.974565 5.656445 281 (B2)--V 2.981089 4.829987 282 (A2)--V 2.994190 5.918531 283 (E)--V 3.020447 5.116138 284 (E)--V 3.020447 5.116138 285 (B1)--V 3.035774 4.699570 286 (E)--V 3.120396 5.544428 287 (E)--V 3.120396 5.544428 288 (B2)--V 3.121382 4.740854 289 (A1)--V 3.155233 5.385111 290 (E)--V 3.183019 6.456712 291 (E)--V 3.183019 6.456712 292 (A2)--V 3.183317 5.233893 293 (E)--V 3.197983 5.161513 294 (E)--V 3.197983 5.161513 295 (A1)--V 3.206940 5.005908 296 (B2)--V 3.247054 4.951697 297 (E)--V 3.253130 5.225437 298 (E)--V 3.253130 5.225437 299 (A1)--V 3.282150 5.272174 300 (E)--V 3.283613 5.707964 301 (E)--V 3.283613 5.707964 302 (B1)--V 3.299871 4.989331 303 (A2)--V 3.309980 4.916146 304 (B2)--V 3.317242 5.182070 305 (B1)--V 3.325420 4.944759 306 (A1)--V 3.337420 5.243651 307 (A2)--V 3.360945 4.980449 308 (E)--V 3.377233 5.465321 309 (E)--V 3.377233 5.465321 310 (B2)--V 3.387448 5.159910 311 (E)--V 3.452884 5.332995 312 (E)--V 3.452884 5.332995 313 (E)--V 3.462824 6.686081 314 (E)--V 3.462824 6.686081 315 (B2)--V 3.484918 6.162590 316 (A1)--V 3.493757 6.136236 317 (A1)--V 3.516051 6.614817 318 (B2)--V 3.558904 6.837560 319 (E)--V 3.560497 5.754348 320 (E)--V 3.560497 5.754348 321 (A1)--V 3.568177 5.828512 322 (B1)--V 3.577464 5.321742 323 (A2)--V 3.578485 5.331043 324 (E)--V 3.599369 5.904845 325 (E)--V 3.599369 5.904845 326 (B1)--V 3.615169 5.362179 327 (E)--V 3.632276 5.786767 328 (E)--V 3.632276 5.786767 329 (A2)--V 3.663735 5.396632 330 (E)--V 3.680724 5.838254 331 (E)--V 3.680724 5.838254 332 (B2)--V 3.695811 6.363145 333 (E)--V 3.713732 5.605746 334 (E)--V 3.713732 5.605746 335 (A1)--V 3.760258 6.724800 336 (A2)--V 3.763500 5.530148 337 (E)--V 3.788176 6.178926 338 (E)--V 3.788176 6.178926 339 (B1)--V 3.788813 5.562164 340 (B2)--V 3.794748 6.499315 341 (A1)--V 3.823866 6.413869 342 (B2)--V 3.857244 6.194538 343 (B2)--V 3.891079 6.353154 344 (A1)--V 3.908083 5.989215 345 (E)--V 3.915614 5.913347 346 (E)--V 3.915614 5.913347 347 (B2)--V 3.923570 6.260198 348 (A1)--V 3.929343 6.051568 349 (E)--V 3.955374 6.113211 350 (E)--V 3.955374 6.113211 351 (A1)--V 3.968545 6.003098 352 (B2)--V 3.994158 6.074151 353 (E)--V 4.010633 6.457299 354 (E)--V 4.010633 6.457299 355 (A1)--V 4.014237 6.666705 356 (E)--V 4.082222 6.016406 357 (E)--V 4.082222 6.016406 358 (B2)--V 4.104107 6.587184 359 (B2)--V 4.160210 6.132831 360 (A1)--V 4.207162 6.528860 361 (A1)--V 4.374846 6.593185 362 (E)--V 4.525898 6.855540 363 (E)--V 4.525898 6.855540 364 (B2)--V 4.589540 7.077691 365 (A1)--V 4.614415 7.086390 366 (B2)--V 4.730741 7.331356 367 (A1)--V 4.797911 7.731527 368 (E)--V 4.830121 7.743836 369 (E)--V 4.830121 7.743836 370 (B2)--V 5.014774 8.113001 371 (E)--V 5.302895 8.418358 372 (E)--V 5.302895 8.418358 373 (A1)--V 23.736329 60.308193 374 (B2)--V 23.825020 60.334155 375 (B2)--V 24.028290 60.359351 376 (E)--V 24.087401 60.404652 377 (E)--V 24.087401 60.404652 378 (A1)--V 24.134502 60.438101 379 (B2)--V 24.165355 60.463038 380 (E)--V 24.177393 60.494012 381 (E)--V 24.177393 60.494012 382 (B2)--V 24.199097 60.436861 383 (A1)--V 24.218128 60.465315 384 (A1)--V 24.418928 60.591224 Total kinetic energy from orbitals= 4.613872204645D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/125025/Gau-22282.EIn" output file "/scratch/webmo-13362/125025/Gau-22282.EOu" message file "/scratch/webmo-13362/125025/Gau-22282.EMs" fchk file "/scratch/webmo-13362/125025/Gau-22282.EFC" mat. el file "/scratch/webmo-13362/125025/Gau-22282.EUF" Writing Wrt12E file "/scratch/webmo-13362/125025/Gau-22282.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 73920 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** 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 ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2016 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: Biphenyl (90 ° Dihedral) Interatomic linear dependence detected; s-type subshell on C 5 discarded Interatomic linear dependence detected; s-type subshell on C 8 discarded FIXDM: density matrix trace differs from integer value by -0.00002e; fixed NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.54348 2 C 1 s Val( 2s) 0.94910 -0.09667 3 C 1 s Ryd( 3s) 0.00087 1.35659 4 C 1 s Ryd( 4s) 0.00003 11.47384 5 C 1 s Ryd( 5s) 0.00002 9.14297 6 C 1 px Val( 2p) 0.99355 -0.11194 7 C 1 px Ryd( 3p) 0.00125 0.60723 8 C 1 px Ryd( 4p) 0.00026 0.29534 9 C 1 px Ryd( 5p) 0.00002 2.80284 10 C 1 py Val( 2p) 1.15057 -0.05021 11 C 1 py Ryd( 3p) 0.00585 1.12383 12 C 1 py Ryd( 4p) 0.00015 0.42963 13 C 1 py Ryd( 5p) 0.00007 3.67443 14 C 1 pz Val( 2p) 1.09214 -0.03038 15 C 1 pz Ryd( 3p) 0.00422 0.91538 16 C 1 pz Ryd( 4p) 0.00022 0.84375 17 C 1 pz Ryd( 5p) 0.00013 3.54913 18 C 1 dxy Ryd( 3d) 0.00038 1.34236 19 C 1 dxy Ryd( 4d) 0.00003 3.13080 20 C 1 dxz Ryd( 3d) 0.00032 1.34272 21 C 1 dxz Ryd( 4d) 0.00008 3.19520 22 C 1 dyz Ryd( 3d) 0.00075 2.31723 23 C 1 dyz Ryd( 4d) 0.00054 3.81843 24 C 1 dx2y2 Ryd( 3d) 0.00121 1.82771 25 C 1 dx2y2 Ryd( 4d) 0.00012 3.57781 26 C 1 dz2 Ryd( 3d) 0.00111 2.27485 27 C 1 dz2 Ryd( 4d) 0.00030 3.71070 28 C 2 s Cor( 1s) 1.99999 -10.54243 29 C 2 s Val( 2s) 0.95086 -0.09701 30 C 2 s Ryd( 3s) 0.00095 1.14706 31 C 2 s Ryd( 4s) 0.00002 3.97432 32 C 2 s Ryd( 5s) 0.00000 19.24341 33 C 2 px Val( 2p) 1.00202 -0.11248 34 C 2 px Ryd( 3p) 0.00131 0.60631 35 C 2 px Ryd( 4p) 0.00033 0.28527 36 C 2 px Ryd( 5p) 0.00002 2.79399 37 C 2 py Val( 2p) 1.06634 -0.02253 38 C 2 py Ryd( 3p) 0.00345 0.80983 39 C 2 py Ryd( 4p) 0.00033 0.86866 40 C 2 py Ryd( 5p) 0.00012 3.39025 41 C 2 pz Val( 2p) 1.17787 -0.05880 42 C 2 pz Ryd( 3p) 0.00609 1.20234 43 C 2 pz Ryd( 4p) 0.00022 0.31689 44 C 2 pz Ryd( 5p) 0.00005 3.74723 45 C 2 dxy Ryd( 3d) 0.00028 1.38815 46 C 2 dxy Ryd( 4d) 0.00009 3.15101 47 C 2 dxz Ryd( 3d) 0.00041 1.43109 48 C 2 dxz Ryd( 4d) 0.00001 3.04189 49 C 2 dyz Ryd( 3d) 0.00087 2.24336 50 C 2 dyz Ryd( 4d) 0.00029 3.75907 51 C 2 dx2y2 Ryd( 3d) 0.00135 2.35685 52 C 2 dx2y2 Ryd( 4d) 0.00021 3.56898 53 C 2 dz2 Ryd( 3d) 0.00075 1.88813 54 C 2 dz2 Ryd( 4d) 0.00050 3.75815 55 C 3 s Cor( 1s) 1.99999 -10.54348 56 C 3 s Val( 2s) 0.94910 -0.09667 57 C 3 s Ryd( 3s) 0.00087 1.35659 58 C 3 s Ryd( 4s) 0.00003 11.47387 59 C 3 s Ryd( 5s) 0.00002 9.14294 60 C 3 px Val( 2p) 0.99355 -0.11194 61 C 3 px Ryd( 3p) 0.00125 0.60723 62 C 3 px Ryd( 4p) 0.00026 0.29534 63 C 3 px Ryd( 5p) 0.00002 2.80284 64 C 3 py Val( 2p) 1.15057 -0.05021 65 C 3 py Ryd( 3p) 0.00585 1.12383 66 C 3 py Ryd( 4p) 0.00015 0.42963 67 C 3 py Ryd( 5p) 0.00007 3.67443 68 C 3 pz Val( 2p) 1.09214 -0.03038 69 C 3 pz Ryd( 3p) 0.00422 0.91538 70 C 3 pz Ryd( 4p) 0.00022 0.84375 71 C 3 pz Ryd( 5p) 0.00013 3.54913 72 C 3 dxy Ryd( 3d) 0.00038 1.34236 73 C 3 dxy Ryd( 4d) 0.00003 3.13080 74 C 3 dxz Ryd( 3d) 0.00032 1.34272 75 C 3 dxz Ryd( 4d) 0.00008 3.19520 76 C 3 dyz Ryd( 3d) 0.00075 2.31723 77 C 3 dyz Ryd( 4d) 0.00054 3.81843 78 C 3 dx2y2 Ryd( 3d) 0.00121 1.82771 79 C 3 dx2y2 Ryd( 4d) 0.00012 3.57781 80 C 3 dz2 Ryd( 3d) 0.00111 2.27485 81 C 3 dz2 Ryd( 4d) 0.00030 3.71070 82 C 4 s Cor( 1s) 1.99999 -10.54285 83 C 4 s Val( 2s) 0.94191 -0.08646 84 C 4 s Ryd( 3s) 0.00150 1.25183 85 C 4 s Ryd( 4s) 0.00005 13.89233 86 C 4 s Ryd( 5s) 0.00001 7.79620 87 C 4 px Val( 2p) 0.99626 -0.11119 88 C 4 px Ryd( 3p) 0.00124 0.59476 89 C 4 px Ryd( 4p) 0.00035 0.39334 90 C 4 px Ryd( 5p) 0.00003 2.80220 91 C 4 py Val( 2p) 1.14985 -0.05117 92 C 4 py Ryd( 3p) 0.00512 1.06525 93 C 4 py Ryd( 4p) 0.00028 0.75267 94 C 4 py Ryd( 5p) 0.00005 3.58005 95 C 4 pz Val( 2p) 1.09660 -0.03273 96 C 4 pz Ryd( 3p) 0.00423 0.99595 97 C 4 pz Ryd( 4p) 0.00018 0.90487 98 C 4 pz Ryd( 5p) 0.00014 3.58538 99 C 4 dxy Ryd( 3d) 0.00045 1.38513 100 C 4 dxy Ryd( 4d) 0.00002 3.17572 101 C 4 dxz Ryd( 3d) 0.00029 1.35561 102 C 4 dxz Ryd( 4d) 0.00009 3.23013 103 C 4 dyz Ryd( 3d) 0.00084 2.27601 104 C 4 dyz Ryd( 4d) 0.00058 3.86058 105 C 4 dx2y2 Ryd( 3d) 0.00134 1.82925 106 C 4 dx2y2 Ryd( 4d) 0.00013 3.58164 107 C 4 dz2 Ryd( 3d) 0.00112 2.32745 108 C 4 dz2 Ryd( 4d) 0.00022 3.77561 109 C 5 s Cor( 1s) 1.99999 -10.55240 110 C 5 s Val( 2s) 0.85975 -0.06223 111 C 5 s Ryd( 3s) 0.00040 1.68613 112 C 5 s Ryd( 4s) 0.00000 18.99984 113 C 5 px Val( 2p) 1.00293 -0.10514 114 C 5 px Ryd( 3p) 0.00496 0.67835 115 C 5 px Ryd( 5p) 0.00007 1.09132 116 C 5 px Ryd( 4p) 0.00017 2.39591 117 C 5 py Val( 2p) 1.09638 -0.02879 118 C 5 py Ryd( 3p) 0.00163 1.00199 119 C 5 py Ryd( 4p) 0.00031 1.87080 120 C 5 py Ryd( 5p) 0.00011 2.72339 121 C 5 pz Val( 2p) 1.06718 -0.03085 122 C 5 pz Ryd( 3p) 0.00719 1.21539 123 C 5 pz Ryd( 4p) 0.00022 2.05434 124 C 5 pz Ryd( 5p) 0.00021 2.80252 125 C 5 dxy Ryd( 3d) 0.00027 1.23149 126 C 5 dxy Ryd( 4d) 0.00020 3.44806 127 C 5 dxz Ryd( 3d) 0.00037 1.41111 128 C 5 dxz Ryd( 4d) 0.00014 3.66965 129 C 5 dyz Ryd( 4d) 0.00034 2.53041 130 C 5 dyz Ryd( 3d) 0.00062 3.69904 131 C 5 dx2y2 Ryd( 3d) 0.00181 2.31306 132 C 5 dx2y2 Ryd( 4d) 0.00025 3.69599 133 C 5 dz2 Ryd( 3d) 0.00118 2.39848 134 C 5 dz2 Ryd( 4d) 0.00055 3.65282 135 C 6 s Cor( 1s) 1.99999 -10.54285 136 C 6 s Val( 2s) 0.94191 -0.08646 137 C 6 s Ryd( 3s) 0.00150 1.25183 138 C 6 s Ryd( 4s) 0.00005 13.89231 139 C 6 s Ryd( 5s) 0.00001 7.79621 140 C 6 px Val( 2p) 0.99626 -0.11119 141 C 6 px Ryd( 3p) 0.00124 0.59476 142 C 6 px Ryd( 4p) 0.00035 0.39334 143 C 6 px Ryd( 5p) 0.00003 2.80220 144 C 6 py Val( 2p) 1.14985 -0.05117 145 C 6 py Ryd( 3p) 0.00512 1.06525 146 C 6 py Ryd( 4p) 0.00028 0.75267 147 C 6 py Ryd( 5p) 0.00005 3.58005 148 C 6 pz Val( 2p) 1.09660 -0.03273 149 C 6 pz Ryd( 3p) 0.00423 0.99595 150 C 6 pz Ryd( 4p) 0.00018 0.90487 151 C 6 pz Ryd( 5p) 0.00014 3.58538 152 C 6 dxy Ryd( 3d) 0.00045 1.38513 153 C 6 dxy Ryd( 4d) 0.00002 3.17572 154 C 6 dxz Ryd( 3d) 0.00029 1.35561 155 C 6 dxz Ryd( 4d) 0.00009 3.23013 156 C 6 dyz Ryd( 3d) 0.00084 2.27601 157 C 6 dyz Ryd( 4d) 0.00058 3.86058 158 C 6 dx2y2 Ryd( 3d) 0.00134 1.82925 159 C 6 dx2y2 Ryd( 4d) 0.00013 3.58164 160 C 6 dz2 Ryd( 3d) 0.00112 2.32745 161 C 6 dz2 Ryd( 4d) 0.00022 3.77561 162 H 7 s Val( 1s) 0.78030 0.08413 163 H 7 s Ryd( 2s) 0.00054 0.79226 164 H 7 s Ryd( 3s) 0.00013 2.43896 165 H 7 px Ryd( 2p) 0.00009 1.87107 166 H 7 py Ryd( 2p) 0.00053 2.53371 167 H 7 pz Ryd( 2p) 0.00021 2.38828 168 C 8 s Cor( 1s) 1.99999 -10.55240 169 C 8 s Val( 2s) 0.85975 -0.06223 170 C 8 s Ryd( 3s) 0.00040 1.68613 171 C 8 s Ryd( 4s) 0.00000 18.99984 172 C 8 px Val( 2p) 1.09638 -0.02879 173 C 8 px Ryd( 3p) 0.00163 1.00199 174 C 8 px Ryd( 4p) 0.00031 1.87080 175 C 8 px Ryd( 5p) 0.00011 2.72339 176 C 8 py Val( 2p) 1.00293 -0.10514 177 C 8 py Ryd( 3p) 0.00496 0.67835 178 C 8 py Ryd( 5p) 0.00007 1.09132 179 C 8 py Ryd( 4p) 0.00017 2.39591 180 C 8 pz Val( 2p) 1.06718 -0.03085 181 C 8 pz Ryd( 3p) 0.00719 1.21539 182 C 8 pz Ryd( 4p) 0.00022 2.05434 183 C 8 pz Ryd( 5p) 0.00021 2.80252 184 C 8 dxy Ryd( 3d) 0.00027 1.23149 185 C 8 dxy Ryd( 4d) 0.00020 3.44806 186 C 8 dxz Ryd( 4d) 0.00034 2.53041 187 C 8 dxz Ryd( 3d) 0.00062 3.69904 188 C 8 dyz Ryd( 3d) 0.00037 1.41111 189 C 8 dyz Ryd( 4d) 0.00014 3.66965 190 C 8 dx2y2 Ryd( 3d) 0.00181 2.31306 191 C 8 dx2y2 Ryd( 4d) 0.00025 3.69599 192 C 8 dz2 Ryd( 3d) 0.00118 2.39848 193 C 8 dz2 Ryd( 4d) 0.00055 3.65282 194 C 9 s Cor( 1s) 1.99999 -10.54285 195 C 9 s Val( 2s) 0.94191 -0.08646 196 C 9 s Ryd( 3s) 0.00150 1.25183 197 C 9 s Ryd( 4s) 0.00005 13.89233 198 C 9 s Ryd( 5s) 0.00001 7.79620 199 C 9 px Val( 2p) 1.14985 -0.05117 200 C 9 px Ryd( 3p) 0.00512 1.06525 201 C 9 px Ryd( 4p) 0.00028 0.75267 202 C 9 px Ryd( 5p) 0.00005 3.58005 203 C 9 py Val( 2p) 0.99626 -0.11119 204 C 9 py Ryd( 3p) 0.00124 0.59476 205 C 9 py Ryd( 4p) 0.00035 0.39334 206 C 9 py Ryd( 5p) 0.00003 2.80220 207 C 9 pz Val( 2p) 1.09660 -0.03273 208 C 9 pz Ryd( 3p) 0.00423 0.99595 209 C 9 pz Ryd( 4p) 0.00018 0.90487 210 C 9 pz Ryd( 5p) 0.00014 3.58538 211 C 9 dxy Ryd( 3d) 0.00045 1.38513 212 C 9 dxy Ryd( 4d) 0.00002 3.17572 213 C 9 dxz Ryd( 3d) 0.00084 2.27601 214 C 9 dxz Ryd( 4d) 0.00058 3.86058 215 C 9 dyz Ryd( 3d) 0.00029 1.35561 216 C 9 dyz Ryd( 4d) 0.00009 3.23013 217 C 9 dx2y2 Ryd( 3d) 0.00134 1.82925 218 C 9 dx2y2 Ryd( 4d) 0.00013 3.58164 219 C 9 dz2 Ryd( 3d) 0.00112 2.32745 220 C 9 dz2 Ryd( 4d) 0.00022 3.77561 221 C 10 s Cor( 1s) 1.99999 -10.54348 222 C 10 s Val( 2s) 0.94910 -0.09667 223 C 10 s Ryd( 3s) 0.00087 1.35659 224 C 10 s Ryd( 4s) 0.00003 11.47396 225 C 10 s Ryd( 5s) 0.00002 9.14285 226 C 10 px Val( 2p) 1.15057 -0.05021 227 C 10 px Ryd( 3p) 0.00585 1.12383 228 C 10 px Ryd( 4p) 0.00015 0.42963 229 C 10 px Ryd( 5p) 0.00007 3.67443 230 C 10 py Val( 2p) 0.99355 -0.11194 231 C 10 py Ryd( 3p) 0.00125 0.60723 232 C 10 py Ryd( 4p) 0.00026 0.29534 233 C 10 py Ryd( 5p) 0.00002 2.80284 234 C 10 pz Val( 2p) 1.09214 -0.03038 235 C 10 pz Ryd( 3p) 0.00422 0.91538 236 C 10 pz Ryd( 4p) 0.00022 0.84375 237 C 10 pz Ryd( 5p) 0.00013 3.54913 238 C 10 dxy Ryd( 3d) 0.00038 1.34236 239 C 10 dxy Ryd( 4d) 0.00003 3.13080 240 C 10 dxz Ryd( 3d) 0.00075 2.31723 241 C 10 dxz Ryd( 4d) 0.00054 3.81843 242 C 10 dyz Ryd( 3d) 0.00032 1.34272 243 C 10 dyz Ryd( 4d) 0.00008 3.19520 244 C 10 dx2y2 Ryd( 3d) 0.00121 1.82771 245 C 10 dx2y2 Ryd( 4d) 0.00012 3.57781 246 C 10 dz2 Ryd( 3d) 0.00111 2.27485 247 C 10 dz2 Ryd( 4d) 0.00030 3.71070 248 C 11 s Cor( 1s) 1.99999 -10.54243 249 C 11 s Val( 2s) 0.95086 -0.09701 250 C 11 s Ryd( 3s) 0.00095 1.14706 251 C 11 s Ryd( 4s) 0.00002 3.97432 252 C 11 s Ryd( 5s) 0.00000 19.24342 253 C 11 px Val( 2p) 1.06634 -0.02253 254 C 11 px Ryd( 3p) 0.00345 0.80983 255 C 11 px Ryd( 4p) 0.00033 0.86866 256 C 11 px Ryd( 5p) 0.00012 3.39025 257 C 11 py Val( 2p) 1.00202 -0.11248 258 C 11 py Ryd( 3p) 0.00131 0.60631 259 C 11 py Ryd( 4p) 0.00033 0.28527 260 C 11 py Ryd( 5p) 0.00002 2.79399 261 C 11 pz Val( 2p) 1.17787 -0.05880 262 C 11 pz Ryd( 3p) 0.00609 1.20234 263 C 11 pz Ryd( 4p) 0.00022 0.31689 264 C 11 pz Ryd( 5p) 0.00005 3.74723 265 C 11 dxy Ryd( 3d) 0.00028 1.38815 266 C 11 dxy Ryd( 4d) 0.00009 3.15101 267 C 11 dxz Ryd( 3d) 0.00087 2.24336 268 C 11 dxz Ryd( 4d) 0.00029 3.75907 269 C 11 dyz Ryd( 3d) 0.00041 1.43109 270 C 11 dyz Ryd( 4d) 0.00001 3.04189 271 C 11 dx2y2 Ryd( 3d) 0.00135 2.35685 272 C 11 dx2y2 Ryd( 4d) 0.00021 3.56898 273 C 11 dz2 Ryd( 3d) 0.00075 1.88813 274 C 11 dz2 Ryd( 4d) 0.00050 3.75815 275 C 12 s Cor( 1s) 1.99999 -10.54348 276 C 12 s Val( 2s) 0.94910 -0.09667 277 C 12 s Ryd( 3s) 0.00087 1.35659 278 C 12 s Ryd( 4s) 0.00003 11.47399 279 C 12 s Ryd( 5s) 0.00002 9.14282 280 C 12 px Val( 2p) 1.15057 -0.05021 281 C 12 px Ryd( 3p) 0.00585 1.12383 282 C 12 px Ryd( 4p) 0.00015 0.42963 283 C 12 px Ryd( 5p) 0.00007 3.67443 284 C 12 py Val( 2p) 0.99355 -0.11194 285 C 12 py Ryd( 3p) 0.00125 0.60723 286 C 12 py Ryd( 4p) 0.00026 0.29534 287 C 12 py Ryd( 5p) 0.00002 2.80284 288 C 12 pz Val( 2p) 1.09214 -0.03038 289 C 12 pz Ryd( 3p) 0.00422 0.91538 290 C 12 pz Ryd( 4p) 0.00022 0.84375 291 C 12 pz Ryd( 5p) 0.00013 3.54913 292 C 12 dxy Ryd( 3d) 0.00038 1.34236 293 C 12 dxy Ryd( 4d) 0.00003 3.13080 294 C 12 dxz Ryd( 3d) 0.00075 2.31723 295 C 12 dxz Ryd( 4d) 0.00054 3.81843 296 C 12 dyz Ryd( 3d) 0.00032 1.34272 297 C 12 dyz Ryd( 4d) 0.00008 3.19520 298 C 12 dx2y2 Ryd( 3d) 0.00121 1.82771 299 C 12 dx2y2 Ryd( 4d) 0.00012 3.57781 300 C 12 dz2 Ryd( 3d) 0.00111 2.27485 301 C 12 dz2 Ryd( 4d) 0.00030 3.71070 302 C 13 s Cor( 1s) 1.99999 -10.54285 303 C 13 s Val( 2s) 0.94191 -0.08646 304 C 13 s Ryd( 3s) 0.00150 1.25183 305 C 13 s Ryd( 4s) 0.00005 13.89231 306 C 13 s Ryd( 5s) 0.00001 7.79621 307 C 13 px Val( 2p) 1.14985 -0.05117 308 C 13 px Ryd( 3p) 0.00512 1.06525 309 C 13 px Ryd( 4p) 0.00028 0.75267 310 C 13 px Ryd( 5p) 0.00005 3.58005 311 C 13 py Val( 2p) 0.99626 -0.11119 312 C 13 py Ryd( 3p) 0.00124 0.59476 313 C 13 py Ryd( 4p) 0.00035 0.39334 314 C 13 py Ryd( 5p) 0.00003 2.80220 315 C 13 pz Val( 2p) 1.09660 -0.03273 316 C 13 pz Ryd( 3p) 0.00423 0.99595 317 C 13 pz Ryd( 4p) 0.00018 0.90487 318 C 13 pz Ryd( 5p) 0.00014 3.58538 319 C 13 dxy Ryd( 3d) 0.00045 1.38513 320 C 13 dxy Ryd( 4d) 0.00002 3.17572 321 C 13 dxz Ryd( 3d) 0.00084 2.27601 322 C 13 dxz Ryd( 4d) 0.00058 3.86058 323 C 13 dyz Ryd( 3d) 0.00029 1.35561 324 C 13 dyz Ryd( 4d) 0.00009 3.23013 325 C 13 dx2y2 Ryd( 3d) 0.00134 1.82925 326 C 13 dx2y2 Ryd( 4d) 0.00013 3.58164 327 C 13 dz2 Ryd( 3d) 0.00112 2.32745 328 C 13 dz2 Ryd( 4d) 0.00022 3.77561 329 H 14 s Val( 1s) 0.78030 0.08413 330 H 14 s Ryd( 2s) 0.00054 0.79226 331 H 14 s Ryd( 3s) 0.00013 2.43896 332 H 14 px Ryd( 2p) 0.00053 2.53371 333 H 14 py Ryd( 2p) 0.00009 1.87107 334 H 14 pz Ryd( 2p) 0.00021 2.38828 335 H 15 s Val( 1s) 0.78540 0.07874 336 H 15 s Ryd( 2s) 0.00077 0.93594 337 H 15 s Ryd( 3s) 0.00010 2.38318 338 H 15 px Ryd( 2p) 0.00054 2.51885 339 H 15 py Ryd( 2p) 0.00008 1.84934 340 H 15 pz Ryd( 2p) 0.00019 2.37308 341 H 16 s Val( 1s) 0.78637 0.07898 342 H 16 s Ryd( 2s) 0.00065 0.83692 343 H 16 s Ryd( 3s) 0.00009 2.35930 344 H 16 px Ryd( 2p) 0.00006 2.28387 345 H 16 py Ryd( 2p) 0.00008 1.83562 346 H 16 pz Ryd( 2p) 0.00072 2.58659 347 H 17 s Val( 1s) 0.78540 0.07874 348 H 17 s Ryd( 2s) 0.00077 0.93594 349 H 17 s Ryd( 3s) 0.00010 2.38318 350 H 17 px Ryd( 2p) 0.00054 2.51885 351 H 17 py Ryd( 2p) 0.00008 1.84934 352 H 17 pz Ryd( 2p) 0.00019 2.37308 353 H 18 s Val( 1s) 0.78030 0.08413 354 H 18 s Ryd( 2s) 0.00054 0.79226 355 H 18 s Ryd( 3s) 0.00013 2.43896 356 H 18 px Ryd( 2p) 0.00053 2.53371 357 H 18 py Ryd( 2p) 0.00009 1.87107 358 H 18 pz Ryd( 2p) 0.00021 2.38828 359 H 19 s Val( 1s) 0.78030 0.08413 360 H 19 s Ryd( 2s) 0.00054 0.79226 361 H 19 s Ryd( 3s) 0.00013 2.43896 362 H 19 px Ryd( 2p) 0.00009 1.87107 363 H 19 py Ryd( 2p) 0.00053 2.53371 364 H 19 pz Ryd( 2p) 0.00021 2.38828 365 H 20 s Val( 1s) 0.78540 0.07874 366 H 20 s Ryd( 2s) 0.00077 0.93594 367 H 20 s Ryd( 3s) 0.00010 2.38318 368 H 20 px Ryd( 2p) 0.00008 1.84934 369 H 20 py Ryd( 2p) 0.00054 2.51885 370 H 20 pz Ryd( 2p) 0.00019 2.37308 371 H 21 s Val( 1s) 0.78637 0.07898 372 H 21 s Ryd( 2s) 0.00065 0.83692 373 H 21 s Ryd( 3s) 0.00009 2.35930 374 H 21 px Ryd( 2p) 0.00008 1.83562 375 H 21 py Ryd( 2p) 0.00006 2.28387 376 H 21 pz Ryd( 2p) 0.00072 2.58659 377 H 22 s Val( 1s) 0.78540 0.07874 378 H 22 s Ryd( 2s) 0.00077 0.93594 379 H 22 s Ryd( 3s) 0.00010 2.38318 380 H 22 px Ryd( 2p) 0.00008 1.84934 381 H 22 py Ryd( 2p) 0.00054 2.51885 382 H 22 pz Ryd( 2p) 0.00019 2.37308 Population inversion found on atom C 1 Population inversion found on atom C 2 Population inversion found on atom C 3 Population inversion found on atom C 4 Population inversion found on atom C 5 Population inversion found on atom C 6 Population inversion found on atom C 8 Population inversion found on atom C 9 Population inversion found on atom C 10 Population inversion found on atom C 11 Population inversion found on atom C 12 Population inversion found on atom C 13 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.20327 1.99999 4.18535 0.01793 6.20327 C 2 -0.21472 1.99999 4.19708 0.01765 6.21472 C 3 -0.20327 1.99999 4.18535 0.01793 6.20327 C 4 -0.20288 1.99999 4.18461 0.01827 6.20288 C 5 -0.04725 1.99999 4.02623 0.02103 6.04725 C 6 -0.20288 1.99999 4.18461 0.01827 6.20288 H 7 0.21820 0.00000 0.78030 0.00150 0.78180 C 8 -0.04725 1.99999 4.02623 0.02103 6.04725 C 9 -0.20288 1.99999 4.18461 0.01827 6.20288 C 10 -0.20327 1.99999 4.18535 0.01793 6.20327 C 11 -0.21472 1.99999 4.19708 0.01765 6.21472 C 12 -0.20327 1.99999 4.18535 0.01793 6.20327 C 13 -0.20288 1.99999 4.18461 0.01827 6.20288 H 14 0.21820 0.00000 0.78030 0.00150 0.78180 H 15 0.21292 0.00000 0.78540 0.00168 0.78708 H 16 0.21203 0.00000 0.78637 0.00160 0.78797 H 17 0.21292 0.00000 0.78540 0.00168 0.78708 H 18 0.21820 0.00000 0.78030 0.00150 0.78180 H 19 0.21820 0.00000 0.78030 0.00150 0.78180 H 20 0.21292 0.00000 0.78540 0.00168 0.78708 H 21 0.21203 0.00000 0.78637 0.00160 0.78797 H 22 0.21292 0.00000 0.78540 0.00168 0.78708 ==================================================================== * Total * 0.00000 23.99992 57.76202 0.23806 82.00000 Natural Population --------------------------------------------------------- Core 23.99992 ( 99.9997% of 24) Valence 57.76202 ( 99.5897% of 58) Natural Minimal Basis 81.76194 ( 99.7097% of 82) Natural Rydberg Basis 0.23806 ( 0.2903% of 82) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 0.95)2p( 3.24)3p( 0.01) C 2 [core]2s( 0.95)2p( 3.25)3p( 0.01) C 3 [core]2s( 0.95)2p( 3.24)3p( 0.01) C 4 [core]2s( 0.94)2p( 3.24)3p( 0.01) C 5 [core]2s( 0.86)2p( 3.17)3p( 0.01) C 6 [core]2s( 0.94)2p( 3.24)3p( 0.01) H 7 1s( 0.78) C 8 [core]2s( 0.86)2p( 3.17)3p( 0.01) C 9 [core]2s( 0.94)2p( 3.24)3p( 0.01) C 10 [core]2s( 0.95)2p( 3.24)3p( 0.01) C 11 [core]2s( 0.95)2p( 3.25)3p( 0.01) C 12 [core]2s( 0.95)2p( 3.24)3p( 0.01) C 13 [core]2s( 0.94)2p( 3.24)3p( 0.01) H 14 1s( 0.78) H 15 1s( 0.79) H 16 1s( 0.79) H 17 1s( 0.79) H 18 1s( 0.78) H 19 1s( 0.78) H 20 1s( 0.79) H 21 1s( 0.79) H 22 1s( 0.79) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 75.47706 6.52294 12 23 0 6 6 6 2 2 1.66 78.12902 3.87098 12 27 0 2 2 6 3 2 1.65 79.43734 2.56266 12 29 0 0 0 6 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 23.99992 (100.000% of 24) Valence Lewis 55.43742 ( 95.582% of 58) ================== ============================= Total Lewis 79.43734 ( 96.875% of 82) ----------------------------------------------------- Valence non-Lewis 2.41508 ( 2.945% of 82) Rydberg non-Lewis 0.14758 ( 0.180% of 82) ================== ============================= Total non-Lewis 2.56266 ( 3.125% of 82) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.99999) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (1.99999) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (1.99999) CR ( 1) C 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.99999) CR ( 1) C 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99999) CR ( 1) C 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99999) CR ( 1) C 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99999) CR ( 1) C 8 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99999) CR ( 1) C 9 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99999) CR ( 1) C 10 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99999) CR ( 1) C 11 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99999) CR ( 1) C 12 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99999) CR ( 1) C 13 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.97858) BD ( 1) C 1- C 2 ( 50.02%) 0.7072* C 1 s( 35.99%)p 1.78( 63.89%)d 0.00( 0.11%) 0.0000 0.5998 -0.0119 -0.0008 0.0004 0.0000 0.0000 0.0000 0.0000 -0.6740 0.0051 -0.0110 -0.0034 0.4273 0.0445 -0.0028 0.0006 0.0000 0.0000 0.0000 0.0000 -0.0143 -0.0080 -0.0289 0.0001 0.0013 -0.0046 ( 49.98%) 0.7070* C 2 s( 35.93%)p 1.78( 63.95%)d 0.00( 0.12%) 0.0000 0.5993 -0.0115 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.7060 0.0345 0.0038 0.0019 -0.3730 0.0266 -0.0099 -0.0028 0.0000 0.0000 0.0000 0.0000 -0.0194 0.0070 -0.0245 -0.0007 0.0098 -0.0081 14. (1.97710) BD ( 1) C 1- C 6 ( 49.80%) 0.7057* C 1 s( 36.04%)p 1.77( 63.84%)d 0.00( 0.12%) 0.0000 0.6002 -0.0101 0.0005 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0289 0.0414 -0.0044 -0.0007 -0.7972 -0.0148 -0.0074 -0.0039 0.0000 0.0000 0.0000 0.0000 0.0063 -0.0020 -0.0137 0.0075 0.0301 0.0069 ( 50.20%) 0.7085* C 6 s( 35.91%)p 1.78( 63.96%)d 0.00( 0.13%) 0.0000 0.5991 -0.0148 0.0011 0.0012 0.0000 0.0000 0.0000 0.0000 0.0305 -0.0410 0.0064 -0.0007 0.7980 -0.0128 -0.0018 0.0058 0.0000 0.0000 0.0000 0.0000 -0.0066 0.0018 -0.0134 0.0076 0.0310 0.0059 15. (1.66199) BD ( 2) C 1- C 6 ( 49.90%) 0.7064* 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 0.9996 -0.0164 -0.0088 -0.0036 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0123 -0.0003 -0.0157 -0.0049 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 50.10%) 0.7078* 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 0.9995 0.0164 0.0150 -0.0054 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0134 0.0008 0.0144 0.0054 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (1.98094) BD ( 1) C 1- H 22 ( 60.75%) 0.7794* C 1 s( 27.80%)p 2.60( 72.17%)d 0.00( 0.04%) 0.0000 0.5269 0.0187 0.0002 -0.0001 0.0000 0.0000 0.0000 0.0000 0.7366 -0.0115 -0.0007 -0.0007 0.4230 -0.0062 -0.0016 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0087 0.0083 -0.0137 -0.0024 0.0011 -0.0042 ( 39.25%) 0.6265* H 22 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0002 -0.0011 0.0000 -0.0220 -0.0112 17. (1.97858) BD ( 1) C 2- C 3 ( 49.98%) 0.7070* C 2 s( 35.93%)p 1.78( 63.95%)d 0.00( 0.12%) 0.0000 0.5993 -0.0115 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7060 -0.0345 -0.0038 -0.0019 -0.3730 0.0266 -0.0099 -0.0028 0.0000 0.0000 0.0000 0.0000 0.0194 -0.0070 -0.0245 -0.0007 0.0098 -0.0081 ( 50.02%) 0.7072* C 3 s( 35.99%)p 1.78( 63.89%)d 0.00( 0.11%) 0.0000 0.5998 -0.0119 -0.0008 0.0004 0.0000 0.0000 0.0000 0.0000 0.6740 -0.0051 0.0110 0.0034 0.4273 0.0445 -0.0028 0.0006 0.0000 0.0000 0.0000 0.0000 0.0143 0.0080 -0.0289 0.0001 0.0013 -0.0046 18. (1.66412) BD ( 2) C 2- C 3 ( 50.32%) 0.7094* 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 0.9995 -0.0186 -0.0118 -0.0041 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0070 -0.0040 -0.0187 -0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 49.68%) 0.7048* 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 0.9995 -0.0181 -0.0118 -0.0040 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0199 0.0040 -0.0033 0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.98122) BD ( 1) C 2- H 21 ( 60.71%) 0.7792* C 2 s( 27.98%)p 2.57( 71.99%)d 0.00( 0.04%) 0.0000 0.5286 0.0195 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8484 -0.0115 -0.0001 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0044 0.0049 0.0163 0.0078 ( 39.29%) 0.6268* H 21 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0001 -0.0011 0.0000 0.0000 -0.0254 20. (1.97710) BD ( 1) C 3- C 4 ( 49.80%) 0.7057* C 3 s( 36.04%)p 1.77( 63.84%)d 0.00( 0.12%) 0.0000 0.6002 -0.0101 0.0005 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0289 -0.0414 0.0044 0.0007 -0.7972 -0.0148 -0.0074 -0.0039 0.0000 0.0000 0.0000 0.0000 -0.0063 0.0020 -0.0137 0.0075 0.0301 0.0069 ( 50.20%) 0.7085* C 4 s( 35.91%)p 1.78( 63.96%)d 0.00( 0.13%) 0.0000 0.5991 -0.0148 -0.0011 0.0012 0.0000 0.0000 0.0000 0.0000 -0.0305 0.0410 -0.0064 -0.0007 0.7980 -0.0128 -0.0018 0.0058 0.0000 0.0000 0.0000 0.0000 0.0066 -0.0018 -0.0134 0.0076 0.0310 0.0059 21. (1.98094) BD ( 1) C 3- H 20 ( 60.75%) 0.7794* C 3 s( 27.80%)p 2.60( 72.17%)d 0.00( 0.04%) 0.0000 0.5269 0.0187 0.0002 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.7366 0.0115 0.0007 0.0007 0.4230 -0.0062 -0.0016 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.0087 -0.0083 -0.0137 -0.0024 0.0011 -0.0042 ( 39.25%) 0.6265* H 20 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0002 -0.0011 0.0000 0.0220 -0.0112 22. (1.96821) BD ( 1) C 4- C 5 ( 49.16%) 0.7011* C 4 s( 36.10%)p 1.77( 63.78%)d 0.00( 0.13%) 0.0000 0.6007 -0.0113 -0.0016 -0.0010 0.0000 0.0000 0.0000 0.0000 0.6749 0.0041 -0.0122 -0.0022 -0.4256 0.0313 0.0000 -0.0014 0.0000 0.0000 0.0000 0.0000 -0.0159 -0.0086 -0.0302 0.0002 0.0014 -0.0050 ( 50.84%) 0.7130* C 5 s( 34.08%)p 1.93( 65.82%)d 0.00( 0.11%) 0.0000 0.5837 -0.0033 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.7067 0.0181 -0.0010 0.0005 0.3979 0.0052 0.0012 -0.0047 0.0000 0.0000 0.0000 0.0000 -0.0082 -0.0108 -0.0247 -0.0042 0.0141 -0.0082 23. (1.65761) BD ( 2) C 4- C 5 ( 49.76%) 0.7054* C 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0117 0.0067 -0.0049 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0222 0.0022 0.0026 -0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 50.24%) 0.7088* C 5 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.9997 0.0152 0.0016 -0.0111 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0066 -0.0059 0.0139 0.0058 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.98053) BD ( 1) C 4- H 19 ( 61.01%) 0.7811* C 4 s( 27.84%)p 2.59( 72.12%)d 0.00( 0.04%) 0.0000 0.5272 0.0220 0.0019 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.7358 -0.0050 0.0016 -0.0009 -0.4238 -0.0121 0.0008 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0092 0.0081 -0.0149 -0.0014 0.0026 -0.0043 ( 38.99%) 0.6244* H 19 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0003 -0.0013 0.0000 0.0216 0.0127 25. (1.96821) BD ( 1) C 5- C 6 ( 50.84%) 0.7130* C 5 s( 34.08%)p 1.93( 65.82%)d 0.00( 0.11%) 0.0000 0.5837 -0.0033 -0.0001 0.0000 0.0000 0.0000 0.0000 0.7067 -0.0181 0.0010 -0.0005 0.3979 0.0052 0.0012 -0.0047 0.0000 0.0000 0.0000 0.0000 0.0082 0.0108 -0.0247 -0.0042 0.0141 -0.0082 ( 49.16%) 0.7011* C 6 s( 36.10%)p 1.77( 63.78%)d 0.00( 0.13%) 0.0000 0.6007 -0.0113 0.0016 -0.0010 0.0000 0.0000 0.0000 0.0000 -0.6749 -0.0041 0.0122 -0.0022 -0.4256 0.0313 0.0000 -0.0014 0.0000 0.0000 0.0000 0.0000 0.0159 0.0086 -0.0302 0.0002 0.0014 -0.0050 26. (1.96609) BD ( 1) C 5- C 8 ( 50.00%) 0.7071* C 5 s( 31.63%)p 2.16( 68.29%)d 0.00( 0.08%) 0.0000 0.5623 0.0050 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8261 -0.0170 -0.0008 0.0098 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0180 0.0071 0.0185 0.0111 ( 50.00%) 0.7071* C 8 s( 31.63%)p 2.16( 68.29%)d 0.00( 0.08%) 0.0000 0.5623 0.0050 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8261 0.0170 0.0008 -0.0098 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0180 -0.0071 0.0185 0.0111 27. (1.98053) BD ( 1) C 6- H 7 ( 61.01%) 0.7811* C 6 s( 27.84%)p 2.59( 72.12%)d 0.00( 0.04%) 0.0000 0.5272 0.0220 -0.0019 -0.0003 0.0000 0.0000 0.0000 0.0000 0.7358 0.0050 -0.0016 -0.0009 -0.4238 -0.0121 0.0008 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.0092 -0.0081 -0.0149 -0.0014 0.0026 -0.0043 ( 38.99%) 0.6244* H 7 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0003 -0.0013 0.0000 -0.0216 0.0127 28. (1.96821) BD ( 1) C 8- C 9 ( 50.84%) 0.7130* C 8 s( 34.08%)p 1.93( 65.82%)d 0.00( 0.11%) 0.0000 0.5837 -0.0033 -0.0001 -0.7067 0.0181 -0.0010 0.0005 0.0000 0.0000 0.0000 0.0000 -0.3979 -0.0052 -0.0012 0.0047 0.0000 0.0000 0.0082 0.0108 0.0000 0.0000 0.0247 0.0042 0.0141 -0.0082 ( 49.16%) 0.7011* C 9 s( 36.10%)p 1.77( 63.78%)d 0.00( 0.13%) 0.0000 0.6007 -0.0113 -0.0016 -0.0010 0.6749 0.0041 -0.0122 -0.0022 0.0000 0.0000 0.0000 0.0000 0.4256 -0.0313 0.0000 0.0014 0.0000 0.0000 0.0159 0.0086 0.0000 0.0000 0.0302 -0.0002 0.0014 -0.0050 29. (1.96821) BD ( 1) C 8- C 13 ( 50.84%) 0.7130* C 8 s( 34.08%)p 1.93( 65.82%)d 0.00( 0.11%) 0.0000 0.5837 -0.0033 -0.0001 0.7067 -0.0181 0.0010 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.3979 -0.0052 -0.0012 0.0047 0.0000 0.0000 -0.0082 -0.0108 0.0000 0.0000 0.0247 0.0042 0.0141 -0.0082 ( 49.16%) 0.7011* C 13 s( 36.10%)p 1.77( 63.78%)d 0.00( 0.13%) 0.0000 0.6007 -0.0113 0.0016 -0.0010 -0.6749 -0.0041 0.0122 -0.0022 0.0000 0.0000 0.0000 0.0000 0.4256 -0.0313 0.0000 0.0014 0.0000 0.0000 -0.0159 -0.0086 0.0000 0.0000 0.0302 -0.0002 0.0014 -0.0050 30. (1.65761) BD ( 2) C 8- C 13 ( 50.24%) 0.7088* C 8 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0152 0.0016 -0.0111 0.0000 0.0000 0.0000 0.0000 0.0066 0.0059 0.0000 0.0000 -0.0139 -0.0058 0.0000 0.0000 0.0000 0.0000 ( 49.76%) 0.7054* C 13 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0117 0.0067 -0.0049 0.0000 0.0000 0.0000 0.0000 -0.0222 -0.0022 0.0000 0.0000 -0.0026 0.0023 0.0000 0.0000 0.0000 0.0000 31. (1.97710) BD ( 1) C 9- C 10 ( 50.20%) 0.7085* C 9 s( 35.91%)p 1.78( 63.96%)d 0.00( 0.13%) 0.0000 0.5991 -0.0148 -0.0011 0.0012 -0.0305 0.0410 -0.0064 -0.0007 0.0000 0.0000 0.0000 0.0000 -0.7980 0.0128 0.0018 -0.0058 0.0000 0.0000 -0.0066 0.0018 0.0000 0.0000 0.0134 -0.0076 0.0310 0.0059 ( 49.80%) 0.7057* C 10 s( 36.04%)p 1.77( 63.84%)d 0.00( 0.12%) 0.0000 0.6002 -0.0101 0.0005 -0.0001 -0.0289 -0.0414 0.0044 0.0007 0.0000 0.0000 0.0000 0.0000 0.7972 0.0148 0.0074 0.0039 0.0000 0.0000 0.0063 -0.0020 0.0000 0.0000 0.0137 -0.0075 0.0301 0.0069 32. (1.66199) BD ( 2) C 9- C 10 ( 50.10%) 0.7078* C 9 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 0.0000 0.9995 0.0164 0.0150 -0.0054 0.0000 0.0000 0.0000 0.0000 0.0134 -0.0008 0.0000 0.0000 -0.0144 -0.0054 0.0000 0.0000 0.0000 0.0000 ( 49.90%) 0.7064* C 10 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 0.0000 0.9996 -0.0164 -0.0088 -0.0036 0.0000 0.0000 0.0000 0.0000 0.0123 0.0003 0.0000 0.0000 0.0157 0.0049 0.0000 0.0000 0.0000 0.0000 33. (1.98053) BD ( 1) C 9- H 18 ( 61.01%) 0.7811* C 9 s( 27.84%)p 2.59( 72.12%)d 0.00( 0.04%) 0.0000 0.5272 0.0220 0.0019 -0.0003 -0.7358 -0.0050 0.0016 -0.0009 0.0000 0.0000 0.0000 0.0000 0.4238 0.0121 -0.0008 0.0005 0.0000 0.0000 -0.0092 -0.0081 0.0000 0.0000 0.0149 0.0014 0.0026 -0.0043 ( 38.99%) 0.6244* H 18 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0003 -0.0013 0.0216 0.0000 -0.0127 34. (1.97858) BD ( 1) C 10- C 11 ( 50.02%) 0.7072* C 10 s( 35.99%)p 1.78( 63.89%)d 0.00( 0.11%) 0.0000 0.5998 -0.0119 -0.0008 0.0004 0.6740 -0.0051 0.0110 0.0034 0.0000 0.0000 0.0000 0.0000 -0.4273 -0.0445 0.0028 -0.0006 0.0000 0.0000 -0.0143 -0.0080 0.0000 0.0000 0.0289 -0.0001 0.0013 -0.0046 ( 49.98%) 0.7070* C 11 s( 35.93%)p 1.78( 63.95%)d 0.00( 0.12%) 0.0000 0.5993 -0.0115 0.0003 0.0000 -0.7060 -0.0345 -0.0038 -0.0019 0.0000 0.0000 0.0000 0.0000 0.3730 -0.0266 0.0099 0.0028 0.0000 0.0000 -0.0194 0.0070 0.0000 0.0000 -0.0245 0.0007 0.0098 -0.0081 35. (1.98094) BD ( 1) C 10- H 17 ( 60.75%) 0.7794* C 10 s( 27.80%)p 2.60( 72.17%)d 0.00( 0.04%) 0.0000 0.5269 0.0187 0.0002 -0.0001 -0.7366 0.0115 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 -0.4230 0.0062 0.0016 0.0003 0.0000 0.0000 0.0087 0.0083 0.0000 0.0000 0.0137 0.0024 0.0011 -0.0042 ( 39.25%) 0.6265* H 17 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0002 -0.0011 0.0220 0.0000 0.0112 36. (1.97858) BD ( 1) C 11- C 12 ( 49.98%) 0.7070* C 11 s( 35.93%)p 1.78( 63.95%)d 0.00( 0.12%) 0.0000 0.5993 -0.0115 0.0003 0.0000 0.7060 0.0345 0.0038 0.0019 0.0000 0.0000 0.0000 0.0000 0.3730 -0.0266 0.0099 0.0028 0.0000 0.0000 0.0194 -0.0070 0.0000 0.0000 -0.0245 0.0007 0.0098 -0.0081 ( 50.02%) 0.7072* C 12 s( 35.99%)p 1.78( 63.89%)d 0.00( 0.11%) 0.0000 0.5998 -0.0119 -0.0008 0.0004 -0.6740 0.0051 -0.0110 -0.0034 0.0000 0.0000 0.0000 0.0000 -0.4273 -0.0445 0.0028 -0.0006 0.0000 0.0000 0.0143 0.0080 0.0000 0.0000 0.0289 -0.0001 0.0013 -0.0046 37. (1.66412) BD ( 2) C 11- C 12 ( 50.32%) 0.7094* C 11 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 0.0000 0.9995 -0.0186 -0.0118 -0.0041 0.0000 0.0000 0.0000 0.0000 0.0070 0.0040 0.0000 0.0000 0.0187 0.0016 0.0000 0.0000 0.0000 0.0000 ( 49.68%) 0.7048* C 12 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 0.0000 0.9995 -0.0181 -0.0118 -0.0040 0.0000 0.0000 0.0000 0.0000 -0.0199 -0.0040 0.0000 0.0000 0.0033 -0.0024 0.0000 0.0000 0.0000 0.0000 38. (1.98122) BD ( 1) C 11- H 16 ( 60.71%) 0.7792* C 11 s( 27.98%)p 2.57( 71.99%)d 0.00( 0.04%) 0.0000 0.5286 0.0195 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8484 0.0115 0.0001 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0044 -0.0049 0.0163 0.0078 ( 39.29%) 0.6268* H 16 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0001 -0.0011 0.0000 0.0000 0.0254 39. (1.97710) BD ( 1) C 12- C 13 ( 49.80%) 0.7057* C 12 s( 36.04%)p 1.77( 63.84%)d 0.00( 0.12%) 0.0000 0.6002 -0.0101 0.0005 -0.0001 0.0289 0.0414 -0.0044 -0.0007 0.0000 0.0000 0.0000 0.0000 0.7972 0.0148 0.0074 0.0039 0.0000 0.0000 -0.0063 0.0020 0.0000 0.0000 0.0137 -0.0075 0.0301 0.0069 ( 50.20%) 0.7085* C 13 s( 35.91%)p 1.78( 63.96%)d 0.00( 0.13%) 0.0000 0.5991 -0.0148 0.0011 0.0012 0.0305 -0.0410 0.0064 -0.0007 0.0000 0.0000 0.0000 0.0000 -0.7980 0.0128 0.0018 -0.0058 0.0000 0.0000 0.0066 -0.0018 0.0000 0.0000 0.0134 -0.0076 0.0310 0.0059 40. (1.98094) BD ( 1) C 12- H 15 ( 60.75%) 0.7794* C 12 s( 27.80%)p 2.60( 72.17%)d 0.00( 0.04%) 0.0000 0.5269 0.0187 0.0002 -0.0001 0.7366 -0.0115 -0.0007 -0.0007 0.0000 0.0000 0.0000 0.0000 -0.4230 0.0062 0.0016 0.0003 0.0000 0.0000 -0.0087 -0.0083 0.0000 0.0000 0.0137 0.0024 0.0011 -0.0042 ( 39.25%) 0.6265* H 15 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0002 -0.0011 -0.0220 0.0000 0.0112 41. (1.98053) BD ( 1) C 13- H 14 ( 61.01%) 0.7811* C 13 s( 27.84%)p 2.59( 72.12%)d 0.00( 0.04%) 0.0000 0.5272 0.0220 -0.0019 -0.0003 0.7358 0.0050 -0.0016 -0.0009 0.0000 0.0000 0.0000 0.0000 0.4238 0.0121 -0.0008 0.0005 0.0000 0.0000 0.0092 0.0081 0.0000 0.0000 0.0149 0.0014 0.0026 -0.0043 ( 38.99%) 0.6244* H 14 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0003 -0.0013 -0.0216 0.0000 -0.0127 ---------------- non-Lewis ---------------------------------------------------- 42. (0.01597) BD*( 1) C 1- C 2 ( 49.98%) 0.7070* C 1 s( 35.99%)p 1.78( 63.89%)d 0.00( 0.11%) 0.0000 0.5998 -0.0119 -0.0008 0.0004 0.0000 0.0000 0.0000 0.0000 -0.6740 0.0051 -0.0110 -0.0034 0.4273 0.0445 -0.0028 0.0006 0.0000 0.0000 0.0000 0.0000 -0.0143 -0.0080 -0.0289 0.0001 0.0013 -0.0046 ( 50.02%) -0.7072* C 2 s( 35.93%)p 1.78( 63.95%)d 0.00( 0.12%) 0.0000 0.5993 -0.0115 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.7060 0.0345 0.0038 0.0019 -0.3730 0.0266 -0.0099 -0.0028 0.0000 0.0000 0.0000 0.0000 -0.0194 0.0070 -0.0245 -0.0007 0.0098 -0.0081 43. (0.01545) BD*( 1) C 1- C 6 ( 50.20%) 0.7085* C 1 s( 36.04%)p 1.77( 63.84%)d 0.00( 0.12%) 0.0000 0.6002 -0.0101 0.0005 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0289 0.0414 -0.0044 -0.0007 -0.7972 -0.0148 -0.0074 -0.0039 0.0000 0.0000 0.0000 0.0000 0.0063 -0.0020 -0.0137 0.0075 0.0301 0.0069 ( 49.80%) -0.7057* C 6 s( 35.91%)p 1.78( 63.96%)d 0.00( 0.13%) 0.0000 0.5991 -0.0148 0.0011 0.0012 0.0000 0.0000 0.0000 0.0000 0.0305 -0.0410 0.0064 -0.0007 0.7980 -0.0128 -0.0018 0.0058 0.0000 0.0000 0.0000 0.0000 -0.0066 0.0018 -0.0134 0.0076 0.0310 0.0059 44. (0.32937) BD*( 2) C 1- C 6 ( 50.10%) 0.7078* 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 0.9996 -0.0164 -0.0088 -0.0036 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0123 -0.0003 -0.0157 -0.0049 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 49.90%) -0.7064* 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 0.9995 0.0164 0.0150 -0.0054 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0134 0.0008 0.0144 0.0054 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 45. (0.01391) BD*( 1) C 1- H 22 ( 39.25%) 0.6265* C 1 s( 27.80%)p 2.60( 72.17%)d 0.00( 0.04%) 0.0000 -0.5269 -0.0187 -0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 -0.7366 0.0115 0.0007 0.0007 -0.4230 0.0062 0.0016 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0087 -0.0083 0.0137 0.0024 -0.0011 0.0042 ( 60.75%) -0.7794* H 22 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0002 0.0011 0.0000 0.0220 0.0112 46. (0.01597) BD*( 1) C 2- C 3 ( 50.02%) 0.7072* C 2 s( 35.93%)p 1.78( 63.95%)d 0.00( 0.12%) 0.0000 -0.5993 0.0115 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.7060 0.0345 0.0038 0.0019 0.3730 -0.0266 0.0099 0.0028 0.0000 0.0000 0.0000 0.0000 -0.0194 0.0070 0.0245 0.0007 -0.0098 0.0081 ( 49.98%) -0.7070* C 3 s( 35.99%)p 1.78( 63.89%)d 0.00( 0.11%) 0.0000 -0.5998 0.0119 0.0008 -0.0004 0.0000 0.0000 0.0000 0.0000 -0.6740 0.0051 -0.0110 -0.0034 -0.4273 -0.0445 0.0028 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.0143 -0.0080 0.0289 -0.0001 -0.0013 0.0046 47. (0.33318) BD*( 2) C 2- C 3 ( 49.68%) 0.7048* 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 -0.9995 0.0186 0.0118 0.0041 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0070 0.0040 0.0187 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 50.32%) -0.7094* 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 -0.9995 0.0181 0.0118 0.0040 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0199 -0.0040 0.0033 -0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 48. (0.01397) BD*( 1) C 2- H 21 ( 39.29%) 0.6268* C 2 s( 27.98%)p 2.57( 71.99%)d 0.00( 0.04%) 0.0000 -0.5286 -0.0195 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8484 0.0115 0.0001 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0044 -0.0049 -0.0163 -0.0078 ( 60.71%) -0.7792* H 21 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0001 0.0011 0.0000 0.0000 0.0254 49. (0.01545) BD*( 1) C 3- C 4 ( 50.20%) 0.7085* C 3 s( 36.04%)p 1.77( 63.84%)d 0.00( 0.12%) 0.0000 0.6002 -0.0101 0.0005 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0289 -0.0414 0.0044 0.0007 -0.7972 -0.0148 -0.0074 -0.0039 0.0000 0.0000 0.0000 0.0000 -0.0063 0.0020 -0.0137 0.0075 0.0301 0.0069 ( 49.80%) -0.7057* C 4 s( 35.91%)p 1.78( 63.96%)d 0.00( 0.13%) 0.0000 0.5991 -0.0148 -0.0011 0.0012 0.0000 0.0000 0.0000 0.0000 -0.0305 0.0410 -0.0064 -0.0007 0.7980 -0.0128 -0.0018 0.0058 0.0000 0.0000 0.0000 0.0000 0.0066 -0.0018 -0.0134 0.0076 0.0310 0.0059 50. (0.01391) BD*( 1) C 3- H 20 ( 39.25%) 0.6265* C 3 s( 27.80%)p 2.60( 72.17%)d 0.00( 0.04%) 0.0000 -0.5269 -0.0187 -0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.7366 -0.0115 -0.0007 -0.0007 -0.4230 0.0062 0.0016 0.0003 0.0000 0.0000 0.0000 0.0000 0.0087 0.0083 0.0137 0.0024 -0.0011 0.0042 ( 60.75%) -0.7794* H 20 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0002 0.0011 0.0000 -0.0220 0.0112 51. (0.02653) BD*( 1) C 4- C 5 ( 50.84%) 0.7130* C 4 s( 36.10%)p 1.77( 63.78%)d 0.00( 0.13%) 0.0000 0.6007 -0.0113 -0.0016 -0.0010 0.0000 0.0000 0.0000 0.0000 0.6749 0.0041 -0.0122 -0.0022 -0.4256 0.0313 0.0000 -0.0014 0.0000 0.0000 0.0000 0.0000 -0.0159 -0.0086 -0.0302 0.0002 0.0014 -0.0050 ( 49.16%) -0.7011* C 5 s( 34.08%)p 1.93( 65.82%)d 0.00( 0.11%) 0.0000 0.5837 -0.0033 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.7067 0.0181 -0.0010 0.0005 0.3979 0.0052 0.0012 -0.0047 0.0000 0.0000 0.0000 0.0000 -0.0082 -0.0108 -0.0247 -0.0042 0.0141 -0.0082 52. (0.34271) BD*( 2) C 4- C 5 ( 50.24%) 0.7088* C 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0117 0.0067 -0.0049 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0222 0.0022 0.0026 -0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 49.76%) -0.7054* C 5 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.9997 0.0152 0.0016 -0.0111 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0066 -0.0059 0.0139 0.0058 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 53. (0.01414) BD*( 1) C 4- H 19 ( 38.99%) 0.6244* C 4 s( 27.84%)p 2.59( 72.12%)d 0.00( 0.04%) 0.0000 -0.5272 -0.0220 -0.0019 0.0003 0.0000 0.0000 0.0000 0.0000 0.7358 0.0050 -0.0016 0.0009 0.4238 0.0121 -0.0008 0.0005 0.0000 0.0000 0.0000 0.0000 -0.0092 -0.0081 0.0149 0.0014 -0.0026 0.0043 ( 61.01%) -0.7811* H 19 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0003 0.0013 0.0000 -0.0216 -0.0127 54. (0.02653) BD*( 1) C 5- C 6 ( 49.16%) 0.7011* C 5 s( 34.08%)p 1.93( 65.82%)d 0.00( 0.11%) 0.0000 -0.5837 0.0033 0.0001 0.0000 0.0000 0.0000 0.0000 -0.7067 0.0181 -0.0010 0.0005 -0.3979 -0.0052 -0.0012 0.0047 0.0000 0.0000 0.0000 0.0000 -0.0082 -0.0108 0.0247 0.0042 -0.0141 0.0082 ( 50.84%) -0.7130* C 6 s( 36.10%)p 1.77( 63.78%)d 0.00( 0.13%) 0.0000 -0.6007 0.0113 -0.0016 0.0010 0.0000 0.0000 0.0000 0.0000 0.6749 0.0041 -0.0122 0.0022 0.4256 -0.0313 0.0000 0.0014 0.0000 0.0000 0.0000 0.0000 -0.0159 -0.0086 0.0302 -0.0002 -0.0014 0.0050 55. (0.03262) BD*( 1) C 5- C 8 ( 50.00%) 0.7071* C 5 s( 31.63%)p 2.16( 68.29%)d 0.00( 0.08%) 0.0000 0.5623 0.0050 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8261 -0.0170 -0.0008 0.0098 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0180 0.0071 0.0185 0.0111 ( 50.00%) -0.7071* C 8 s( 31.63%)p 2.16( 68.29%)d 0.00( 0.08%) 0.0000 0.5623 0.0050 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8261 0.0170 0.0008 -0.0098 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0180 -0.0071 0.0185 0.0111 56. (0.01414) BD*( 1) C 6- H 7 ( 38.99%) 0.6244* C 6 s( 27.84%)p 2.59( 72.12%)d 0.00( 0.04%) 0.0000 -0.5272 -0.0220 0.0019 0.0003 0.0000 0.0000 0.0000 0.0000 -0.7358 -0.0050 0.0016 0.0009 0.4238 0.0121 -0.0008 0.0005 0.0000 0.0000 0.0000 0.0000 0.0092 0.0081 0.0149 0.0014 -0.0026 0.0043 ( 61.01%) -0.7811* H 7 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0003 0.0013 0.0000 0.0216 -0.0127 57. (0.02653) BD*( 1) C 8- C 9 ( 49.16%) 0.7011* C 8 s( 34.08%)p 1.93( 65.82%)d 0.00( 0.11%) 0.0000 -0.5837 0.0033 0.0001 0.7067 -0.0181 0.0010 -0.0005 0.0000 0.0000 0.0000 0.0000 0.3979 0.0052 0.0012 -0.0047 0.0000 0.0000 -0.0082 -0.0108 0.0000 0.0000 -0.0247 -0.0042 -0.0141 0.0082 ( 50.84%) -0.7130* C 9 s( 36.10%)p 1.77( 63.78%)d 0.00( 0.13%) 0.0000 -0.6007 0.0113 0.0016 0.0010 -0.6749 -0.0041 0.0122 0.0022 0.0000 0.0000 0.0000 0.0000 -0.4256 0.0313 0.0000 -0.0014 0.0000 0.0000 -0.0159 -0.0086 0.0000 0.0000 -0.0302 0.0002 -0.0014 0.0050 58. (0.02653) BD*( 1) C 8- C 13 ( 49.16%) 0.7011* C 8 s( 34.08%)p 1.93( 65.82%)d 0.00( 0.11%) 0.0000 -0.5837 0.0033 0.0001 -0.7067 0.0181 -0.0010 0.0005 0.0000 0.0000 0.0000 0.0000 0.3979 0.0052 0.0012 -0.0047 0.0000 0.0000 0.0082 0.0108 0.0000 0.0000 -0.0247 -0.0042 -0.0141 0.0082 ( 50.84%) -0.7130* C 13 s( 36.10%)p 1.77( 63.78%)d 0.00( 0.13%) 0.0000 -0.6007 0.0113 -0.0016 0.0010 0.6749 0.0041 -0.0122 0.0022 0.0000 0.0000 0.0000 0.0000 -0.4256 0.0313 0.0000 -0.0014 0.0000 0.0000 0.0159 0.0086 0.0000 0.0000 -0.0302 0.0002 -0.0014 0.0050 59. (0.34271) BD*( 2) C 8- C 13 ( 49.76%) 0.7054* C 8 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9997 -0.0152 -0.0016 0.0111 0.0000 0.0000 0.0000 0.0000 -0.0066 -0.0059 0.0000 0.0000 0.0139 0.0058 0.0000 0.0000 0.0000 0.0000 ( 50.24%) -0.7088* C 13 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9996 -0.0117 -0.0067 0.0049 0.0000 0.0000 0.0000 0.0000 0.0222 0.0022 0.0000 0.0000 0.0026 -0.0023 0.0000 0.0000 0.0000 0.0000 60. (0.01545) BD*( 1) C 9- C 10 ( 49.80%) 0.7057* C 9 s( 35.91%)p 1.78( 63.96%)d 0.00( 0.13%) 0.0000 -0.5991 0.0148 0.0011 -0.0012 0.0305 -0.0410 0.0064 0.0007 0.0000 0.0000 0.0000 0.0000 0.7980 -0.0128 -0.0018 0.0058 0.0000 0.0000 0.0066 -0.0018 0.0000 0.0000 -0.0134 0.0076 -0.0310 -0.0059 ( 50.20%) -0.7085* C 10 s( 36.04%)p 1.77( 63.84%)d 0.00( 0.12%) 0.0000 -0.6002 0.0101 -0.0005 0.0001 0.0289 0.0414 -0.0044 -0.0007 0.0000 0.0000 0.0000 0.0000 -0.7972 -0.0148 -0.0074 -0.0039 0.0000 0.0000 -0.0063 0.0020 0.0000 0.0000 -0.0137 0.0075 -0.0301 -0.0069 61. (0.32937) BD*( 2) C 9- C 10 ( 49.90%) 0.7064* C 9 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 0.0000 -0.9995 -0.0164 -0.0150 0.0054 0.0000 0.0000 0.0000 0.0000 -0.0134 0.0008 0.0000 0.0000 0.0144 0.0054 0.0000 0.0000 0.0000 0.0000 ( 50.10%) -0.7078* C 10 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 0.0000 -0.9996 0.0164 0.0088 0.0036 0.0000 0.0000 0.0000 0.0000 -0.0123 -0.0003 0.0000 0.0000 -0.0157 -0.0049 0.0000 0.0000 0.0000 0.0000 62. (0.01414) BD*( 1) C 9- H 18 ( 38.99%) 0.6244* C 9 s( 27.84%)p 2.59( 72.12%)d 0.00( 0.04%) 0.0000 -0.5272 -0.0220 -0.0019 0.0003 0.7358 0.0050 -0.0016 0.0009 0.0000 0.0000 0.0000 0.0000 -0.4238 -0.0121 0.0008 -0.0005 0.0000 0.0000 0.0092 0.0081 0.0000 0.0000 -0.0149 -0.0014 -0.0026 0.0043 ( 61.01%) -0.7811* H 18 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0003 0.0013 -0.0216 0.0000 0.0127 63. (0.01597) BD*( 1) C 10- C 11 ( 49.98%) 0.7070* C 10 s( 35.99%)p 1.78( 63.89%)d 0.00( 0.11%) 0.0000 0.5998 -0.0119 -0.0008 0.0004 0.6740 -0.0051 0.0110 0.0034 0.0000 0.0000 0.0000 0.0000 -0.4273 -0.0445 0.0028 -0.0006 0.0000 0.0000 -0.0143 -0.0080 0.0000 0.0000 0.0289 -0.0001 0.0013 -0.0046 ( 50.02%) -0.7072* C 11 s( 35.93%)p 1.78( 63.95%)d 0.00( 0.12%) 0.0000 0.5993 -0.0115 0.0003 0.0000 -0.7060 -0.0345 -0.0038 -0.0019 0.0000 0.0000 0.0000 0.0000 0.3730 -0.0266 0.0099 0.0028 0.0000 0.0000 -0.0194 0.0070 0.0000 0.0000 -0.0245 0.0007 0.0098 -0.0081 64. (0.01391) BD*( 1) C 10- H 17 ( 39.25%) 0.6265* C 10 s( 27.80%)p 2.60( 72.17%)d 0.00( 0.04%) 0.0000 -0.5269 -0.0187 -0.0002 0.0001 0.7366 -0.0115 -0.0007 -0.0007 0.0000 0.0000 0.0000 0.0000 0.4230 -0.0062 -0.0016 -0.0003 0.0000 0.0000 -0.0087 -0.0083 0.0000 0.0000 -0.0137 -0.0024 -0.0011 0.0042 ( 60.75%) -0.7794* H 17 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0002 0.0011 -0.0220 0.0000 -0.0112 65. (0.01597) BD*( 1) C 11- C 12 ( 50.02%) 0.7072* C 11 s( 35.93%)p 1.78( 63.95%)d 0.00( 0.12%) 0.0000 -0.5993 0.0115 -0.0003 0.0000 -0.7060 -0.0345 -0.0038 -0.0019 0.0000 0.0000 0.0000 0.0000 -0.3730 0.0266 -0.0099 -0.0028 0.0000 0.0000 -0.0194 0.0070 0.0000 0.0000 0.0245 -0.0007 -0.0098 0.0081 ( 49.98%) -0.7070* C 12 s( 35.99%)p 1.78( 63.89%)d 0.00( 0.11%) 0.0000 -0.5998 0.0119 0.0008 -0.0004 0.6740 -0.0051 0.0110 0.0034 0.0000 0.0000 0.0000 0.0000 0.4273 0.0445 -0.0028 0.0006 0.0000 0.0000 -0.0143 -0.0080 0.0000 0.0000 -0.0289 0.0001 -0.0013 0.0046 66. (0.33318) BD*( 2) C 11- C 12 ( 49.68%) 0.7048* C 11 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 0.0000 -0.9995 0.0186 0.0118 0.0041 0.0000 0.0000 0.0000 0.0000 -0.0070 -0.0040 0.0000 0.0000 -0.0187 -0.0016 0.0000 0.0000 0.0000 0.0000 ( 50.32%) -0.7094* C 12 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 0.0000 -0.9995 0.0181 0.0118 0.0040 0.0000 0.0000 0.0000 0.0000 0.0199 0.0040 0.0000 0.0000 -0.0033 0.0024 0.0000 0.0000 0.0000 0.0000 67. (0.01397) BD*( 1) C 11- H 16 ( 39.29%) 0.6268* C 11 s( 27.98%)p 2.57( 71.99%)d 0.00( 0.04%) 0.0000 -0.5286 -0.0195 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8484 -0.0115 -0.0001 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0044 0.0049 -0.0163 -0.0078 ( 60.71%) -0.7792* H 16 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0001 0.0011 0.0000 0.0000 -0.0254 68. (0.01545) BD*( 1) C 12- C 13 ( 50.20%) 0.7085* C 12 s( 36.04%)p 1.77( 63.84%)d 0.00( 0.12%) 0.0000 0.6002 -0.0101 0.0005 -0.0001 0.0289 0.0414 -0.0044 -0.0007 0.0000 0.0000 0.0000 0.0000 0.7972 0.0148 0.0074 0.0039 0.0000 0.0000 -0.0063 0.0020 0.0000 0.0000 0.0137 -0.0075 0.0301 0.0069 ( 49.80%) -0.7057* C 13 s( 35.91%)p 1.78( 63.96%)d 0.00( 0.13%) 0.0000 0.5991 -0.0148 0.0011 0.0012 0.0305 -0.0410 0.0064 -0.0007 0.0000 0.0000 0.0000 0.0000 -0.7980 0.0128 0.0018 -0.0058 0.0000 0.0000 0.0066 -0.0018 0.0000 0.0000 0.0134 -0.0076 0.0310 0.0059 69. (0.01391) BD*( 1) C 12- H 15 ( 39.25%) 0.6265* C 12 s( 27.80%)p 2.60( 72.17%)d 0.00( 0.04%) 0.0000 -0.5269 -0.0187 -0.0002 0.0001 -0.7366 0.0115 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.4230 -0.0062 -0.0016 -0.0003 0.0000 0.0000 0.0087 0.0083 0.0000 0.0000 -0.0137 -0.0024 -0.0011 0.0042 ( 60.75%) -0.7794* H 15 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0002 0.0011 0.0220 0.0000 -0.0112 70. (0.01414) BD*( 1) C 13- H 14 ( 38.99%) 0.6244* C 13 s( 27.84%)p 2.59( 72.12%)d 0.00( 0.04%) 0.0000 -0.5272 -0.0220 0.0019 0.0003 -0.7358 -0.0050 0.0016 0.0009 0.0000 0.0000 0.0000 0.0000 -0.4238 -0.0121 0.0008 -0.0005 0.0000 0.0000 -0.0092 -0.0081 0.0000 0.0000 -0.0149 -0.0014 -0.0026 0.0043 ( 61.01%) -0.7811* H 14 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0003 0.0013 0.0216 0.0000 0.0127 71. (0.00605) RY ( 1) C 1 s( 0.07%)p99.99( 87.58%)d99.99( 12.34%) 0.0000 0.0222 -0.0049 0.0114 -0.0101 0.0000 0.0000 0.0000 0.0000 -0.0243 -0.8180 -0.0040 0.0427 -0.0175 -0.4473 0.0381 0.0487 0.0000 0.0000 0.0000 0.0000 -0.1749 0.2413 -0.0257 -0.0385 0.1178 -0.1364 72. (0.00149) RY ( 2) C 1 s( 0.11%)p99.99( 99.07%)d 7.23( 0.81%) 0.0000 -0.0030 0.0091 0.0241 0.0213 0.0000 0.0000 0.0000 0.0000 0.0232 -0.4539 0.0430 -0.1172 -0.0379 0.8149 -0.2536 0.1969 0.0000 0.0000 0.0000 0.0000 -0.0018 0.0348 0.0109 0.0304 0.0119 0.0757 73. (0.00108) RY ( 3) C 1 s( 0.00%)p 1.00( 86.96%)d 0.15( 13.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0097 0.8672 0.3302 -0.0913 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2042 0.0920 -0.2809 -0.0376 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 74. (0.00045) RY ( 4) C 1 s( 42.77%)p 0.13( 5.36%)d 1.21( 51.87%) 0.0000 0.0023 0.6536 0.0029 -0.0222 0.0000 0.0000 0.0000 0.0000 -0.0053 0.1802 -0.0173 0.1020 -0.0017 0.0850 -0.0315 0.0468 0.0000 0.0000 0.0000 0.0000 -0.5595 0.1907 0.2852 -0.1476 0.2417 -0.0877 75. (0.00044) RY ( 5) C 1 s( 0.00%)p 1.00( 3.86%)d24.91( 96.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0081 0.1670 -0.0911 -0.0485 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5213 -0.2006 0.6800 0.4324 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 76. (0.00029) RY ( 6) C 1 s( 0.02%)p99.99( 25.26%)d99.99( 74.72%) 0.0000 0.0004 -0.0014 0.0080 0.0112 0.0000 0.0000 0.0000 0.0000 0.0005 -0.0052 0.0193 -0.2237 -0.0013 0.0418 0.2780 0.3510 0.0000 0.0000 0.0000 0.0000 0.2273 -0.3671 0.1366 -0.3237 0.3015 -0.5886 77. (0.00010) RY ( 7) C 1 s( 3.27%)p 4.10( 13.40%)d25.52( 83.33%) 78. (0.00006) RY ( 8) C 1 s( 37.62%)p 1.28( 48.06%)d 0.38( 14.32%) 79. (0.00004) RY ( 9) C 1 s( 40.64%)p 0.54( 22.07%)d 0.92( 37.29%) 80. (0.00002) RY (10) C 1 s( 55.94%)p 0.71( 39.52%)d 0.08( 4.54%) 81. (0.00002) RY (11) C 1 s( 0.00%)p 1.00( 54.08%)d 0.85( 45.92%) 82. (0.00001) RY (12) C 1 s( 35.05%)p 0.78( 27.18%)d 1.08( 37.78%) 83. (0.00001) RY (13) C 1 s( 33.43%)p 0.69( 22.91%)d 1.31( 43.66%) 84. (0.00001) RY (14) C 1 s( 3.98%)p12.86( 51.13%)d11.29( 44.89%) 85. (0.00000) RY (15) C 1 s( 0.00%)p 1.00( 36.89%)d 1.71( 63.11%) 86. (0.00000) RY (16) C 1 s( 13.59%)p 1.79( 24.40%)d 4.56( 62.01%) 87. (0.00000) RY (17) C 1 s( 0.00%)p 1.00( 28.37%)d 2.53( 71.63%) 88. (0.00000) RY (18) C 1 s( 5.91%)p10.46( 61.88%)d 5.45( 32.21%) 89. (0.00000) RY (19) C 1 s( 13.11%)p 2.35( 30.86%)d 4.27( 56.03%) 90. (0.00000) RY (20) C 1 s( 14.66%)p 2.82( 41.41%)d 3.00( 43.93%) 91. (0.00000) RY (21) C 1 s( 0.00%)p 1.00( 85.53%)d 0.17( 14.47%) 92. (0.00000) RY (22) C 1 s( 0.00%)p 1.00( 4.36%)d21.95( 95.64%) 93. (0.00556) RY ( 1) C 2 s( 0.29%)p99.99( 89.24%)d35.68( 10.46%) 0.0000 -0.0233 0.0399 -0.0265 0.0096 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0286 0.9427 -0.0196 -0.0504 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1259 -0.1766 0.0828 -0.2252 94. (0.00144) RY ( 2) C 2 s( 0.00%)p 1.00( 98.98%)d 0.01( 1.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0423 0.9090 -0.3436 0.2089 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0053 -0.1008 0.0000 0.0000 0.0000 0.0000 95. (0.00110) RY ( 3) C 2 s( 0.00%)p 1.00( 87.90%)d 0.14( 12.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0135 0.8573 0.3702 -0.0822 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0492 -0.0283 -0.3325 0.0851 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 96. (0.00057) RY ( 4) C 2 s( 35.24%)p 0.10( 3.57%)d 1.74( 61.19%) 0.0000 0.0047 0.5930 -0.0232 -0.0121 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0063 0.1649 0.0505 0.0770 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2778 0.1285 -0.6658 0.2737 97. (0.00043) RY ( 5) C 2 s( 0.00%)p 1.00( 0.29%)d99.99( 99.71%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0088 0.0487 0.0208 -0.0047 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8660 0.4967 -0.0190 0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 98. (0.00036) RY ( 6) C 2 s( 0.00%)p 1.00( 40.73%)d 1.46( 59.27%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0107 0.1910 0.5047 0.3407 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3311 0.6950 0.0000 0.0000 0.0000 0.0000 99. (0.00008) RY ( 7) C 2 s( 6.05%)p 3.14( 18.97%)d12.40( 74.99%) 100. (0.00006) RY ( 8) C 2 s( 31.55%)p 1.68( 53.15%)d 0.48( 15.30%) 101. (0.00005) RY ( 9) C 2 s( 0.00%)p 1.00( 85.69%)d 0.17( 14.31%) 102. (0.00002) RY (10) C 2 s( 55.83%)p 0.18( 10.29%)d 0.61( 33.88%) 103. (0.00001) RY (11) C 2 s( 0.00%)p 1.00( 1.12%)d88.28( 98.88%) 104. (0.00001) RY (12) C 2 s( 20.54%)p 0.23( 4.69%)d 3.64( 74.78%) 105. (0.00000) RY (13) C 2 s( 19.40%)p 2.80( 54.28%)d 1.36( 26.32%) 106. (0.00000) RY (14) C 2 s( 0.00%)p 1.00( 88.99%)d 0.12( 11.01%) 107. (0.00000) RY (15) C 2 s( 0.00%)p 1.00( 94.42%)d 0.06( 5.58%) 108. (0.00000) RY (16) C 2 s( 15.44%)p 2.93( 45.22%)d 2.55( 39.34%) 109. (0.00000) RY (17) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 110. (0.00000) RY (18) C 2 s( 0.00%)p 1.00( 8.98%)d10.13( 91.02%) 111. (0.00000) RY (19) C 2 s( 0.00%)p 1.00( 19.46%)d 4.14( 80.54%) 112. (0.00000) RY (20) C 2 s( 0.00%)p 1.00( 73.56%)d 0.36( 26.44%) 113. (0.00000) RY (21) C 2 s( 31.91%)p 0.60( 19.11%)d 1.54( 48.98%) 114. (0.00000) RY (22) C 2 s( 83.93%)p 0.02( 1.50%)d 0.17( 14.57%) 115. (0.00605) RY ( 1) C 3 s( 0.07%)p99.99( 87.58%)d99.99( 12.34%) 0.0000 0.0222 -0.0049 0.0114 -0.0101 0.0000 0.0000 0.0000 0.0000 0.0243 0.8180 0.0040 -0.0427 -0.0175 -0.4473 0.0381 0.0487 0.0000 0.0000 0.0000 0.0000 0.1749 -0.2413 -0.0257 -0.0385 0.1178 -0.1364 116. (0.00149) RY ( 2) C 3 s( 0.11%)p99.99( 99.07%)d 7.23( 0.81%) 0.0000 -0.0030 0.0091 0.0241 0.0213 0.0000 0.0000 0.0000 0.0000 -0.0232 0.4539 -0.0430 0.1172 -0.0379 0.8149 -0.2536 0.1969 0.0000 0.0000 0.0000 0.0000 0.0018 -0.0348 0.0109 0.0304 0.0119 0.0757 117. (0.00105) RY ( 3) C 3 s( 0.00%)p 1.00( 88.56%)d 0.13( 11.44%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0137 0.8805 0.3177 -0.0963 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2630 -0.0683 -0.2010 0.0126 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 118. (0.00046) RY ( 4) C 3 s( 0.00%)p 1.00( 2.19%)d44.56( 97.81%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0098 0.0656 -0.1270 -0.0376 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4950 0.2095 0.7075 0.4343 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 119. (0.00045) RY ( 5) C 3 s( 42.77%)p 0.13( 5.36%)d 1.21( 51.87%) 0.0000 0.0023 0.6536 0.0029 -0.0222 0.0000 0.0000 0.0000 0.0000 0.0053 -0.1802 0.0173 -0.1020 -0.0017 0.0850 -0.0315 0.0468 0.0000 0.0000 0.0000 0.0000 0.5595 -0.1907 0.2852 -0.1476 0.2417 -0.0877 120. (0.00029) RY ( 6) C 3 s( 0.02%)p99.99( 25.26%)d99.99( 74.72%) 0.0000 0.0004 -0.0014 0.0080 0.0112 0.0000 0.0000 0.0000 0.0000 -0.0005 0.0052 -0.0193 0.2237 -0.0013 0.0418 0.2780 0.3510 0.0000 0.0000 0.0000 0.0000 -0.2273 0.3671 0.1366 -0.3237 0.3015 -0.5886 121. (0.00010) RY ( 7) C 3 s( 3.27%)p 4.10( 13.40%)d25.52( 83.33%) 122. (0.00006) RY ( 8) C 3 s( 37.62%)p 1.28( 48.06%)d 0.38( 14.32%) 123. (0.00004) RY ( 9) C 3 s( 40.64%)p 0.54( 22.07%)d 0.92( 37.29%) 124. (0.00002) RY (10) C 3 s( 55.94%)p 0.71( 39.52%)d 0.08( 4.54%) 125. (0.00002) RY (11) C 3 s( 0.00%)p 1.00( 54.13%)d 0.85( 45.87%) 126. (0.00001) RY (12) C 3 s( 35.05%)p 0.78( 27.18%)d 1.08( 37.78%) 127. (0.00001) RY (13) C 3 s( 33.43%)p 0.69( 22.91%)d 1.31( 43.66%) 128. (0.00001) RY (14) C 3 s( 3.98%)p12.86( 51.13%)d11.29( 44.89%) 129. (0.00000) RY (15) C 3 s( 0.00%)p 1.00( 36.89%)d 1.71( 63.11%) 130. (0.00000) RY (16) C 3 s( 13.59%)p 1.79( 24.39%)d 4.56( 62.01%) 131. (0.00000) RY (17) C 3 s( 0.00%)p 1.00( 28.38%)d 2.52( 71.62%) 132. (0.00000) RY (18) C 3 s( 5.91%)p10.46( 61.88%)d 5.45( 32.21%) 133. (0.00000) RY (19) C 3 s( 13.11%)p 2.35( 30.86%)d 4.27( 56.03%) 134. (0.00000) RY (20) C 3 s( 14.66%)p 2.82( 41.41%)d 3.00( 43.93%) 135. (0.00000) RY (21) C 3 s( 0.00%)p 1.00( 85.53%)d 0.17( 14.47%) 136. (0.00000) RY (22) C 3 s( 0.00%)p 1.00( 4.36%)d21.95( 95.64%) 137. (0.00574) RY ( 1) C 4 s( 0.56%)p99.99( 88.84%)d19.01( 10.60%) 0.0000 0.0208 0.0670 0.0249 0.0059 0.0000 0.0000 0.0000 0.0000 0.0241 -0.7383 0.0584 0.0273 0.0160 -0.5787 -0.0528 -0.0267 0.0000 0.0000 0.0000 0.0000 -0.1477 0.2484 0.0054 -0.0482 0.0759 -0.1199 138. (0.00185) RY ( 2) C 4 s( 5.48%)p15.79( 86.47%)d 1.47( 8.06%) 0.0000 -0.0043 0.2210 -0.0724 0.0255 0.0000 0.0000 0.0000 0.0000 0.0266 0.5176 -0.0384 -0.0192 -0.0263 -0.7385 0.2110 0.0603 0.0000 0.0000 0.0000 0.0000 0.1619 -0.1339 0.0877 -0.1111 -0.0652 -0.1103 139. (0.00130) RY ( 3) C 4 s( 0.00%)p 1.00( 84.45%)d 0.18( 15.55%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0040 0.8288 0.3944 0.0457 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3557 -0.0099 0.0577 0.1597 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 140. (0.00071) RY ( 4) C 4 s( 63.77%)p 0.20( 12.63%)d 0.37( 23.59%) 0.0000 0.0060 0.7923 -0.0994 -0.0077 0.0000 0.0000 0.0000 0.0000 0.0095 0.0999 0.1686 -0.0644 0.0148 0.1823 -0.0949 -0.2030 0.0000 0.0000 0.0000 0.0000 -0.4133 0.1306 0.1695 -0.0995 0.0932 -0.0275 141. (0.00045) RY ( 5) C 4 s( 0.00%)p 1.00( 19.07%)d 4.24( 80.93%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0083 -0.3617 0.2335 -0.0726 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2975 -0.1871 0.7347 0.3821 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 142. (0.00027) RY ( 6) C 4 s( 9.20%)p 3.71( 34.17%)d 6.15( 56.63%) 0.0000 0.0083 0.2893 -0.0765 0.0492 0.0000 0.0000 0.0000 0.0000 0.0077 -0.3020 -0.0402 -0.2247 0.0218 0.0946 0.0357 -0.4332 0.0000 0.0000 0.0000 0.0000 0.5506 -0.4198 -0.1292 -0.0690 -0.2324 -0.1065 143. (0.00018) RY ( 7) C 4 s( 10.03%)p 6.25( 62.68%)d 2.72( 27.29%) 0.0000 -0.0102 0.0535 0.3097 0.0379 0.0000 0.0000 0.0000 0.0000 -0.0113 -0.0728 -0.5165 0.2728 0.0049 0.1082 0.5023 -0.1271 0.0000 0.0000 0.0000 0.0000 -0.2175 -0.2051 -0.0293 -0.0956 0.2884 -0.3006 144. (0.00016) RY ( 8) C 4 s( 10.91%)p 2.30( 25.10%)d 5.87( 63.99%) 0.0000 0.0040 0.2996 0.1334 0.0394 0.0000 0.0000 0.0000 0.0000 0.0042 -0.0868 -0.0771 0.2425 0.0199 0.0261 0.3315 0.2602 0.0000 0.0000 0.0000 0.0000 -0.0299 0.1651 -0.3249 0.2202 -0.5943 0.3233 145. (0.00010) RY ( 9) C 4 s( 2.10%)p 8.80( 18.52%)d37.72( 79.38%) 0.0000 0.0362 -0.0344 0.1038 0.0882 0.0000 0.0000 0.0000 0.0000 0.0072 -0.1505 0.1085 0.0083 0.0070 0.1565 0.2659 0.2353 0.0000 0.0000 0.0000 0.0000 0.1655 0.0589 0.7510 -0.3690 -0.2500 0.0138 146. (0.00002) RY (10) C 4 s( 0.00%)p 1.00( 49.07%)d 1.04( 50.93%) 147. (0.00002) RY (11) C 4 s( 3.13%)p18.44( 57.78%)d12.48( 39.09%) 148. (0.00002) RY (12) C 4 s( 25.23%)p 1.21( 30.43%)d 1.76( 44.34%) 149. (0.00001) RY (13) C 4 s( 18.51%)p 2.22( 41.14%)d 2.18( 40.34%) 150. (0.00001) RY (14) C 4 s( 36.76%)p 0.50( 18.26%)d 1.22( 44.98%) 151. (0.00000) RY (15) C 4 s( 0.00%)p 1.00( 14.75%)d 5.78( 85.25%) 152. (0.00000) RY (16) C 4 s( 32.84%)p 1.67( 54.96%)d 0.37( 12.20%) 153. (0.00000) RY (17) C 4 s( 0.00%)p 1.00( 85.72%)d 0.17( 14.28%) 154. (0.00000) RY (18) C 4 s( 0.00%)p 1.00( 9.82%)d 9.19( 90.18%) 155. (0.00000) RY (19) C 4 s( 0.00%)p 1.00( 37.16%)d 1.69( 62.84%) 156. (0.00000) RY (20) C 4 s( 3.60%)p10.48( 37.74%)d16.29( 58.66%) 157. (0.00000) RY (21) C 4 s( 36.99%)p 0.52( 19.11%)d 1.19( 43.89%) 158. (0.00000) RY (22) C 4 s( 41.03%)p 0.30( 12.30%)d 1.14( 46.67%) 159. (0.00782) RY ( 1) C 5 s( 0.62%)p99.99( 91.19%)d13.25( 8.20%) 0.0000 -0.0075 0.0764 0.0171 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0214 -0.9526 -0.0505 0.0381 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1665 0.1372 -0.0554 0.1799 160. (0.00489) RY ( 2) C 5 s( 0.00%)p 1.00( 97.56%)d 0.03( 2.44%) 0.0000 0.0000 0.0000 0.0000 -0.0152 0.9867 -0.0230 -0.0361 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0013 -0.0012 -0.0732 0.1380 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 161. (0.00135) RY ( 3) C 5 s( 0.00%)p 1.00( 94.49%)d 0.06( 5.51%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0195 0.8692 -0.4346 0.0126 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0148 0.2343 0.0000 0.0000 0.0000 0.0000 162. (0.00061) RY ( 4) C 5 s( 0.26%)p23.13( 5.96%)d99.99( 93.79%) 0.0000 -0.0190 0.0454 -0.0125 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.1529 -0.0277 -0.1882 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1749 -0.0911 0.9037 -0.2869 163. (0.00052) RY ( 5) C 5 s( 0.00%)p 1.00( 0.14%)d99.99( 99.86%) 0.0000 0.0000 0.0000 0.0000 0.0095 -0.0016 -0.0318 -0.0163 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7613 0.6455 -0.0473 -0.0095 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 164. (0.00051) RY ( 6) C 5 s( 47.59%)p 0.47( 22.58%)d 0.63( 29.83%) 0.0000 -0.0225 0.6887 -0.0335 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0032 0.1476 0.4392 0.1056 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4977 0.1432 0.1582 0.0709 165. (0.00048) RY ( 7) C 5 s( 0.00%)p 1.00( 26.91%)d 2.72( 73.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0157 -0.1937 0.0522 -0.4781 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2058 0.8298 0.0000 0.0000 0.0000 0.0000 166. (0.00026) RY ( 8) C 5 s( 0.00%)p 1.00( 28.77%)d 2.48( 71.23%) 0.0000 0.0000 0.0000 0.0000 -0.0098 0.0809 0.4287 0.3118 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0461 0.0369 0.8417 0.0203 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 167. (0.00018) RY ( 9) C 5 s( 31.29%)p 1.58( 49.46%)d 0.62( 19.25%) 0.0000 0.0067 0.5590 -0.0192 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 -0.0121 -0.6632 0.2338 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0748 -0.2305 -0.1461 -0.3354 168. (0.00017) RY (10) C 5 s( 0.00%)p 1.00( 1.20%)d82.35( 98.80%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0146 0.0102 0.1039 -0.0297 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9696 0.2189 0.0000 0.0000 0.0000 0.0000 169. (0.00009) RY (11) C 5 s( 12.31%)p 2.19( 26.97%)d 4.93( 60.72%) 170. (0.00007) RY (12) C 5 s( 0.00%)p 1.00( 98.47%)d 0.02( 1.53%) 171. (0.00004) RY (13) C 5 s( 0.00%)p 1.00( 38.46%)d 1.60( 61.54%) 172. (0.00004) RY (14) C 5 s( 0.66%)p99.98( 65.52%)d51.62( 33.83%) 173. (0.00002) RY (15) C 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 174. (0.00002) RY (16) C 5 s( 8.18%)p 4.51( 36.91%)d 6.71( 54.91%) 175. (0.00001) RY (17) C 5 s( 0.00%)p 1.00( 73.26%)d 0.36( 26.74%) 176. (0.00000) RY (18) C 5 s( 3.31%)p 0.15( 0.51%)d29.05( 96.18%) 177. (0.00000) RY (19) C 5 s( 0.00%)p 1.00( 61.85%)d 0.62( 38.15%) 178. (0.00000) RY (20) C 5 s( 96.02%)p 0.01( 0.95%)d 0.03( 3.03%) 179. (0.00000) RY (21) C 5 s( 0.00%)p 1.00( 78.96%)d 0.27( 21.04%) 180. (0.00574) RY ( 1) C 6 s( 0.56%)p99.99( 88.84%)d19.01( 10.60%) 0.0000 0.0208 0.0670 -0.0249 0.0059 0.0000 0.0000 0.0000 0.0000 -0.0241 0.7383 -0.0584 0.0273 0.0160 -0.5787 -0.0528 -0.0267 0.0000 0.0000 0.0000 0.0000 0.1477 -0.2484 0.0054 -0.0482 0.0759 -0.1199 181. (0.00185) RY ( 2) C 6 s( 5.48%)p15.79( 86.47%)d 1.47( 8.06%) 0.0000 -0.0043 0.2210 0.0724 0.0255 0.0000 0.0000 0.0000 0.0000 -0.0266 -0.5176 0.0384 -0.0192 -0.0263 -0.7385 0.2110 0.0603 0.0000 0.0000 0.0000 0.0000 -0.1619 0.1339 0.0877 -0.1111 -0.0652 -0.1103 182. (0.00119) RY ( 3) C 6 s( 0.00%)p 1.00( 87.26%)d 0.15( 12.74%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0156 0.8536 0.3756 0.0508 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3322 -0.0044 0.0017 0.1305 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 183. (0.00071) RY ( 4) C 6 s( 63.77%)p 0.20( 12.63%)d 0.37( 23.59%) 0.0000 0.0060 0.7923 0.0994 -0.0077 0.0000 0.0000 0.0000 0.0000 -0.0095 -0.0999 -0.1686 -0.0644 0.0148 0.1823 -0.0949 -0.2030 0.0000 0.0000 0.0000 0.0000 0.4133 -0.1306 0.1695 -0.0995 0.0932 -0.0275 184. (0.00049) RY ( 5) C 6 s( 0.00%)p 1.00( 16.30%)d 5.13( 83.70%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0080 -0.2980 0.2631 -0.0699 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3225 0.1875 0.7367 0.3940 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 185. (0.00027) RY ( 6) C 6 s( 9.20%)p 3.71( 34.17%)d 6.15( 56.63%) 0.0000 0.0083 0.2893 0.0765 0.0492 0.0000 0.0000 0.0000 0.0000 -0.0077 0.3020 0.0402 -0.2247 0.0218 0.0946 0.0357 -0.4332 0.0000 0.0000 0.0000 0.0000 -0.5506 0.4198 -0.1292 -0.0690 -0.2324 -0.1065 186. (0.00018) RY ( 7) C 6 s( 10.03%)p 6.25( 62.68%)d 2.72( 27.29%) 0.0000 0.0102 -0.0535 0.3097 -0.0379 0.0000 0.0000 0.0000 0.0000 -0.0113 -0.0728 -0.5165 -0.2728 -0.0049 -0.1082 -0.5023 0.1271 0.0000 0.0000 0.0000 0.0000 -0.2175 -0.2051 0.0293 0.0956 -0.2884 0.3006 187. (0.00016) RY ( 8) C 6 s( 10.91%)p 2.30( 25.10%)d 5.87( 63.99%) 0.0000 0.0040 0.2996 -0.1334 0.0394 0.0000 0.0000 0.0000 0.0000 -0.0042 0.0868 0.0771 0.2425 0.0199 0.0261 0.3315 0.2602 0.0000 0.0000 0.0000 0.0000 0.0299 -0.1651 -0.3249 0.2202 -0.5943 0.3233 188. (0.00010) RY ( 9) C 6 s( 2.10%)p 8.80( 18.52%)d37.72( 79.38%) 0.0000 -0.0362 0.0344 0.1038 -0.0882 0.0000 0.0000 0.0000 0.0000 0.0072 -0.1505 0.1085 -0.0083 -0.0070 -0.1565 -0.2659 -0.2353 0.0000 0.0000 0.0000 0.0000 0.1655 0.0589 -0.7510 0.3690 0.2500 -0.0138 189. (0.00002) RY (10) C 6 s( 0.00%)p 1.00( 49.06%)d 1.04( 50.94%) 190. (0.00002) RY (11) C 6 s( 3.13%)p18.44( 57.78%)d12.48( 39.09%) 191. (0.00002) RY (12) C 6 s( 25.23%)p 1.21( 30.43%)d 1.76( 44.34%) 192. (0.00001) RY (13) C 6 s( 36.76%)p 0.50( 18.26%)d 1.22( 44.98%) 193. (0.00001) RY (14) C 6 s( 18.51%)p 2.22( 41.14%)d 2.18( 40.34%) 194. (0.00000) RY (15) C 6 s( 0.00%)p 1.00( 14.72%)d 5.79( 85.28%) 195. (0.00000) RY (16) C 6 s( 32.84%)p 1.67( 54.96%)d 0.37( 12.20%) 196. (0.00000) RY (17) C 6 s( 0.00%)p 1.00( 85.72%)d 0.17( 14.28%) 197. (0.00000) RY (18) C 6 s( 0.00%)p 1.00( 9.82%)d 9.19( 90.18%) 198. (0.00000) RY (19) C 6 s( 0.00%)p 1.00( 37.16%)d 1.69( 62.84%) 199. (0.00000) RY (20) C 6 s( 41.03%)p 0.30( 12.30%)d 1.14( 46.67%) 200. (0.00000) RY (21) C 6 s( 3.60%)p10.48( 37.74%)d16.29( 58.66%) 201. (0.00000) RY (22) C 6 s( 36.99%)p 0.52( 19.11%)d 1.19( 43.89%) 202. (0.00057) RY ( 1) H 7 s( 92.03%)p 0.09( 7.97%) 0.0072 0.9582 -0.0463 0.0000 0.2672 -0.0911 203. (0.00020) RY ( 2) H 7 s( 59.76%)p 0.67( 40.24%) -0.0149 0.2167 0.7419 0.0000 -0.5284 0.3509 204. (0.00009) RY ( 3) H 7 s( 0.00%)p 1.00(100.00%) 205. (0.00006) RY ( 4) H 7 s( 10.17%)p 8.83( 89.83%) 206. (0.00005) RY ( 5) H 7 s( 38.09%)p 1.63( 61.91%) 207. (0.00782) RY ( 1) C 8 s( 0.62%)p99.99( 91.19%)d13.25( 8.20%) 0.0000 -0.0075 0.0764 0.0171 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0214 0.9526 0.0505 -0.0381 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1665 -0.1372 -0.0554 0.1799 208. (0.00489) RY ( 2) C 8 s( 0.00%)p 1.00( 97.56%)d 0.03( 2.44%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0152 0.9867 -0.0230 -0.0361 0.0000 0.0000 0.0000 0.0000 0.0013 0.0012 0.0000 0.0000 0.0732 -0.1380 0.0000 0.0000 0.0000 0.0000 209. (0.00135) RY ( 3) C 8 s( 0.00%)p 1.00( 94.49%)d 0.06( 5.51%) 0.0000 0.0000 0.0000 0.0000 0.0195 0.8692 -0.4346 0.0126 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0148 -0.2343 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 210. (0.00061) RY ( 4) C 8 s( 0.26%)p23.13( 5.96%)d99.99( 93.79%) 0.0000 -0.0190 0.0454 -0.0125 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.1529 0.0277 0.1882 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1749 0.0911 0.9037 -0.2869 211. (0.00052) RY ( 5) C 8 s( 0.00%)p 1.00( 0.14%)d99.99( 99.86%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0095 0.0016 0.0318 0.0163 0.0000 0.0000 0.0000 0.0000 0.7613 0.6455 0.0000 0.0000 -0.0473 -0.0095 0.0000 0.0000 0.0000 0.0000 212. (0.00051) RY ( 6) C 8 s( 47.59%)p 0.47( 22.58%)d 0.63( 29.83%) 0.0000 -0.0225 0.6887 -0.0335 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0032 -0.1476 -0.4392 -0.1056 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4977 -0.1432 0.1582 0.0709 213. (0.00048) RY ( 7) C 8 s( 0.00%)p 1.00( 26.91%)d 2.72( 73.09%) 0.0000 0.0000 0.0000 0.0000 0.0157 0.1937 -0.0522 0.4781 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2058 0.8298 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 214. (0.00026) RY ( 8) C 8 s( 0.00%)p 1.00( 28.77%)d 2.48( 71.23%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0098 -0.0809 -0.4287 -0.3118 0.0000 0.0000 0.0000 0.0000 0.0461 0.0369 0.0000 0.0000 0.8417 0.0203 0.0000 0.0000 0.0000 0.0000 215. (0.00018) RY ( 9) C 8 s( 31.29%)p 1.58( 49.46%)d 0.62( 19.25%) 0.0000 0.0067 0.5590 -0.0192 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0121 0.6632 -0.2338 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0748 0.2305 -0.1461 -0.3354 216. (0.00017) RY (10) C 8 s( 0.00%)p 1.00( 1.20%)d82.35( 98.80%) 0.0000 0.0000 0.0000 0.0000 0.0146 -0.0102 -0.1039 0.0297 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9696 0.2189 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 217. (0.00009) RY (11) C 8 s( 12.31%)p 2.19( 26.97%)d 4.93( 60.72%) 218. (0.00007) RY (12) C 8 s( 0.00%)p 1.00( 98.47%)d 0.02( 1.53%) 219. (0.00004) RY (13) C 8 s( 0.00%)p 1.00( 38.46%)d 1.60( 61.54%) 220. (0.00004) RY (14) C 8 s( 0.66%)p99.98( 65.52%)d51.62( 33.83%) 221. (0.00002) RY (15) C 8 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 222. (0.00002) RY (16) C 8 s( 8.18%)p 4.51( 36.91%)d 6.71( 54.91%) 223. (0.00000) RY (17) C 8 s( 3.31%)p 0.15( 0.51%)d29.05( 96.18%) 224. (0.00001) RY (18) C 8 s( 0.00%)p 1.00( 73.26%)d 0.36( 26.74%) 225. (0.00000) RY (19) C 8 s( 0.00%)p 1.00( 78.96%)d 0.27( 21.04%) 226. (0.00000) RY (20) C 8 s( 0.00%)p 1.00( 61.85%)d 0.62( 38.15%) 227. (0.00000) RY (21) C 8 s( 96.02%)p 0.01( 0.95%)d 0.03( 3.03%) 228. (0.00574) RY ( 1) C 9 s( 0.56%)p99.99( 88.84%)d19.01( 10.60%) 0.0000 0.0208 0.0670 0.0249 0.0059 0.0241 -0.7383 0.0584 0.0273 0.0000 0.0000 0.0000 0.0000 -0.0160 0.5787 0.0528 0.0267 0.0000 0.0000 0.1477 -0.2484 0.0000 0.0000 -0.0054 0.0482 0.0759 -0.1199 229. (0.00185) RY ( 2) C 9 s( 5.48%)p15.79( 86.47%)d 1.47( 8.06%) 0.0000 -0.0043 0.2210 -0.0724 0.0255 0.0266 0.5176 -0.0384 -0.0192 0.0000 0.0000 0.0000 0.0000 0.0263 0.7385 -0.2110 -0.0603 0.0000 0.0000 -0.1619 0.1339 0.0000 0.0000 -0.0877 0.1111 -0.0652 -0.1103 230. (0.00119) RY ( 3) C 9 s( 0.00%)p 1.00( 87.26%)d 0.15( 12.74%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0156 0.8536 0.3756 0.0508 0.0000 0.0000 0.0000 0.0000 -0.3322 0.0044 0.0000 0.0000 -0.0017 -0.1305 0.0000 0.0000 0.0000 0.0000 231. (0.00071) RY ( 4) C 9 s( 63.77%)p 0.20( 12.63%)d 0.37( 23.59%) 0.0000 0.0060 0.7923 -0.0994 -0.0077 0.0095 0.0999 0.1686 -0.0644 0.0000 0.0000 0.0000 0.0000 -0.0148 -0.1823 0.0949 0.2030 0.0000 0.0000 0.4133 -0.1306 0.0000 0.0000 -0.1695 0.0995 0.0932 -0.0275 232. (0.00049) RY ( 5) C 9 s( 0.00%)p 1.00( 16.30%)d 5.13( 83.70%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0080 0.2980 -0.2631 0.0699 0.0000 0.0000 0.0000 0.0000 0.3225 0.1875 0.0000 0.0000 0.7367 0.3940 0.0000 0.0000 0.0000 0.0000 233. (0.00027) RY ( 6) C 9 s( 9.20%)p 3.71( 34.17%)d 6.15( 56.63%) 0.0000 0.0083 0.2893 -0.0765 0.0492 0.0077 -0.3020 -0.0402 -0.2247 0.0000 0.0000 0.0000 0.0000 -0.0218 -0.0946 -0.0357 0.4332 0.0000 0.0000 -0.5506 0.4198 0.0000 0.0000 0.1292 0.0690 -0.2324 -0.1065 234. (0.00018) RY ( 7) C 9 s( 10.03%)p 6.25( 62.68%)d 2.72( 27.29%) 0.0000 -0.0102 0.0535 0.3097 0.0379 -0.0113 -0.0728 -0.5165 0.2728 0.0000 0.0000 0.0000 0.0000 -0.0049 -0.1082 -0.5023 0.1271 0.0000 0.0000 0.2175 0.2051 0.0000 0.0000 0.0293 0.0956 0.2884 -0.3006 235. (0.00016) RY ( 8) C 9 s( 10.91%)p 2.30( 25.10%)d 5.87( 63.99%) 0.0000 0.0040 0.2996 0.1334 0.0394 0.0042 -0.0868 -0.0771 0.2425 0.0000 0.0000 0.0000 0.0000 -0.0199 -0.0261 -0.3315 -0.2602 0.0000 0.0000 0.0299 -0.1651 0.0000 0.0000 0.3249 -0.2202 -0.5943 0.3233 236. (0.00010) RY ( 9) C 9 s( 2.10%)p 8.80( 18.52%)d37.72( 79.38%) 0.0000 0.0362 -0.0344 0.1038 0.0882 0.0072 -0.1505 0.1085 0.0083 0.0000 0.0000 0.0000 0.0000 -0.0070 -0.1565 -0.2659 -0.2353 0.0000 0.0000 -0.1655 -0.0589 0.0000 0.0000 -0.7510 0.3690 -0.2500 0.0138 237. (0.00002) RY (10) C 9 s( 3.13%)p18.44( 57.78%)d12.48( 39.09%) 238. (0.00002) RY (11) C 9 s( 0.00%)p 1.00( 49.06%)d 1.04( 50.94%) 239. (0.00002) RY (12) C 9 s( 25.23%)p 1.21( 30.43%)d 1.76( 44.34%) 240. (0.00001) RY (13) C 9 s( 18.51%)p 2.22( 41.14%)d 2.18( 40.34%) 241. (0.00001) RY (14) C 9 s( 36.76%)p 0.50( 18.26%)d 1.22( 44.98%) 242. (0.00000) RY (15) C 9 s( 0.00%)p 1.00( 14.72%)d 5.79( 85.28%) 243. (0.00000) RY (16) C 9 s( 32.84%)p 1.67( 54.96%)d 0.37( 12.20%) 244. (0.00000) RY (17) C 9 s( 36.99%)p 0.52( 19.11%)d 1.19( 43.89%) 245. (0.00000) RY (18) C 9 s( 0.00%)p 1.00( 9.82%)d 9.19( 90.18%) 246. (0.00000) RY (19) C 9 s( 3.60%)p10.49( 37.74%)d16.30( 58.66%) 247. (0.00000) RY (20) C 9 s( 0.00%)p 1.00( 85.72%)d 0.17( 14.28%) 248. (0.00000) RY (21) C 9 s( 0.00%)p 1.00( 37.16%)d 1.69( 62.84%) 249. (0.00000) RY (22) C 9 s( 41.03%)p 0.30( 12.30%)d 1.14( 46.67%) 250. (0.00605) RY ( 1) C 10 s( 0.07%)p99.99( 87.58%)d99.99( 12.34%) 0.0000 0.0222 -0.0049 0.0114 -0.0101 0.0243 0.8180 0.0040 -0.0427 0.0000 0.0000 0.0000 0.0000 0.0175 0.4473 -0.0381 -0.0487 0.0000 0.0000 -0.1749 0.2413 0.0000 0.0000 0.0257 0.0385 0.1178 -0.1364 251. (0.00149) RY ( 2) C 10 s( 0.11%)p99.99( 99.07%)d 7.23( 0.81%) 0.0000 -0.0030 0.0091 0.0241 0.0213 -0.0232 0.4539 -0.0430 0.1172 0.0000 0.0000 0.0000 0.0000 0.0379 -0.8149 0.2536 -0.1969 0.0000 0.0000 -0.0018 0.0348 0.0000 0.0000 -0.0109 -0.0304 0.0119 0.0757 252. (0.00108) RY ( 3) C 10 s( 0.00%)p 1.00( 86.96%)d 0.15( 13.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0097 0.8672 0.3302 -0.0913 0.0000 0.0000 0.0000 0.0000 0.2042 -0.0920 0.0000 0.0000 0.2809 0.0376 0.0000 0.0000 0.0000 0.0000 253. (0.00045) RY ( 4) C 10 s( 42.77%)p 0.13( 5.36%)d 1.21( 51.87%) 0.0000 0.0023 0.6536 0.0029 -0.0222 0.0053 -0.1802 0.0173 -0.1020 0.0000 0.0000 0.0000 0.0000 0.0017 -0.0850 0.0315 -0.0468 0.0000 0.0000 -0.5595 0.1907 0.0000 0.0000 -0.2852 0.1476 0.2417 -0.0877 254. (0.00044) RY ( 5) C 10 s( 0.00%)p 1.00( 3.86%)d24.91( 96.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0081 -0.1670 0.0911 0.0485 0.0000 0.0000 0.0000 0.0000 -0.5213 -0.2006 0.0000 0.0000 0.6800 0.4324 0.0000 0.0000 0.0000 0.0000 255. (0.00029) RY ( 6) C 10 s( 0.02%)p99.99( 25.26%)d99.99( 74.72%) 0.0000 0.0004 -0.0014 0.0080 0.0112 -0.0005 0.0052 -0.0193 0.2237 0.0000 0.0000 0.0000 0.0000 0.0013 -0.0418 -0.2780 -0.3510 0.0000 0.0000 0.2273 -0.3671 0.0000 0.0000 -0.1366 0.3237 0.3015 -0.5886 256. (0.00010) RY ( 7) C 10 s( 3.27%)p 4.10( 13.40%)d25.52( 83.33%) 257. (0.00006) RY ( 8) C 10 s( 37.62%)p 1.28( 48.06%)d 0.38( 14.32%) 258. (0.00004) RY ( 9) C 10 s( 40.64%)p 0.54( 22.07%)d 0.92( 37.29%) 259. (0.00002) RY (10) C 10 s( 55.94%)p 0.71( 39.52%)d 0.08( 4.54%) 260. (0.00002) RY (11) C 10 s( 0.00%)p 1.00( 54.08%)d 0.85( 45.92%) 261. (0.00001) RY (12) C 10 s( 35.05%)p 0.78( 27.18%)d 1.08( 37.78%) 262. (0.00001) RY (13) C 10 s( 33.43%)p 0.69( 22.91%)d 1.31( 43.66%) 263. (0.00001) RY (14) C 10 s( 3.98%)p12.86( 51.13%)d11.29( 44.89%) 264. (0.00000) RY (15) C 10 s( 0.00%)p 1.00( 36.89%)d 1.71( 63.11%) 265. (0.00000) RY (16) C 10 s( 13.11%)p 2.35( 30.86%)d 4.27( 56.03%) 266. (0.00000) RY (17) C 10 s( 13.59%)p 1.79( 24.40%)d 4.56( 62.01%) 267. (0.00000) RY (18) C 10 s( 0.00%)p 1.00( 85.53%)d 0.17( 14.47%) 268. (0.00000) RY (19) C 10 s( 0.00%)p 1.00( 28.37%)d 2.53( 71.63%) 269. (0.00000) RY (20) C 10 s( 5.91%)p10.46( 61.88%)d 5.45( 32.21%) 270. (0.00000) RY (21) C 10 s( 14.66%)p 2.82( 41.41%)d 3.00( 43.93%) 271. (0.00000) RY (22) C 10 s( 0.00%)p 1.00( 4.36%)d21.95( 95.64%) 272. (0.00556) RY ( 1) C 11 s( 0.29%)p99.99( 89.24%)d35.68( 10.46%) 0.0000 -0.0233 0.0399 0.0265 0.0096 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0286 -0.9427 0.0196 0.0504 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1259 0.1766 0.0828 -0.2252 273. (0.00144) RY ( 2) C 11 s( 0.00%)p 1.00( 98.98%)d 0.01( 1.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0423 0.9090 -0.3436 0.2089 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0053 0.1008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 274. (0.00110) RY ( 3) C 11 s( 0.00%)p 1.00( 87.90%)d 0.14( 12.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0135 0.8573 0.3702 -0.0822 0.0000 0.0000 0.0000 0.0000 0.0492 0.0283 0.0000 0.0000 0.3325 -0.0851 0.0000 0.0000 0.0000 0.0000 275. (0.00057) RY ( 4) C 11 s( 35.24%)p 0.10( 3.57%)d 1.74( 61.19%) 0.0000 0.0047 0.5930 0.0232 -0.0121 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0063 -0.1649 -0.0505 -0.0770 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2778 -0.1285 -0.6658 0.2737 276. (0.00043) RY ( 5) C 11 s( 0.00%)p 1.00( 0.29%)d99.99( 99.71%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0088 -0.0487 -0.0208 0.0047 0.0000 0.0000 0.0000 0.0000 0.8660 0.4967 0.0000 0.0000 -0.0190 0.0048 0.0000 0.0000 0.0000 0.0000 277. (0.00036) RY ( 6) C 11 s( 0.00%)p 1.00( 40.73%)d 1.46( 59.27%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0107 0.1910 0.5047 0.3407 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3311 -0.6950 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 278. (0.00008) RY ( 7) C 11 s( 6.05%)p 3.14( 18.97%)d12.40( 74.99%) 279. (0.00006) RY ( 8) C 11 s( 31.55%)p 1.68( 53.15%)d 0.48( 15.30%) 280. (0.00005) RY ( 9) C 11 s( 0.00%)p 1.00( 85.69%)d 0.17( 14.31%) 281. (0.00002) RY (10) C 11 s( 55.83%)p 0.18( 10.29%)d 0.61( 33.88%) 282. (0.00001) RY (11) C 11 s( 0.00%)p 1.00( 1.12%)d88.28( 98.88%) 283. (0.00001) RY (12) C 11 s( 20.54%)p 0.23( 4.69%)d 3.64( 74.78%) 284. (0.00000) RY (13) C 11 s( 19.40%)p 2.80( 54.28%)d 1.36( 26.32%) 285. (0.00000) RY (14) C 11 s( 0.00%)p 1.00( 88.99%)d 0.12( 11.01%) 286. (0.00000) RY (15) C 11 s( 83.93%)p 0.02( 1.50%)d 0.17( 14.58%) 287. (0.00000) RY (16) C 11 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 288. (0.00000) RY (17) C 11 s( 0.00%)p 1.00( 73.56%)d 0.36( 26.44%) 289. (0.00000) RY (18) C 11 s( 0.00%)p 1.00( 8.98%)d10.13( 91.02%) 290. (0.00000) RY (19) C 11 s( 0.00%)p 1.00( 19.46%)d 4.14( 80.54%) 291. (0.00000) RY (20) C 11 s( 31.91%)p 0.60( 19.11%)d 1.54( 48.98%) 292. (0.00000) RY (21) C 11 s( 0.00%)p 1.00( 94.42%)d 0.06( 5.58%) 293. (0.00000) RY (22) C 11 s( 15.44%)p 2.93( 45.22%)d 2.55( 39.34%) 294. (0.00605) RY ( 1) C 12 s( 0.07%)p99.99( 87.58%)d99.99( 12.34%) 0.0000 0.0222 -0.0049 0.0114 -0.0101 -0.0243 -0.8180 -0.0040 0.0427 0.0000 0.0000 0.0000 0.0000 0.0175 0.4473 -0.0381 -0.0487 0.0000 0.0000 0.1749 -0.2413 0.0000 0.0000 0.0257 0.0385 0.1178 -0.1364 295. (0.00149) RY ( 2) C 12 s( 0.11%)p99.99( 99.07%)d 7.23( 0.81%) 0.0000 -0.0030 0.0091 0.0241 0.0213 0.0232 -0.4539 0.0430 -0.1172 0.0000 0.0000 0.0000 0.0000 0.0379 -0.8149 0.2536 -0.1969 0.0000 0.0000 0.0018 -0.0348 0.0000 0.0000 -0.0109 -0.0304 0.0119 0.0757 296. (0.00105) RY ( 3) C 12 s( 0.00%)p 1.00( 88.56%)d 0.13( 11.44%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0137 0.8805 0.3177 -0.0963 0.0000 0.0000 0.0000 0.0000 -0.2630 0.0683 0.0000 0.0000 0.2010 -0.0126 0.0000 0.0000 0.0000 0.0000 297. (0.00046) RY ( 4) C 12 s( 0.00%)p 1.00( 2.19%)d44.56( 97.81%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0098 -0.0656 0.1270 0.0376 0.0000 0.0000 0.0000 0.0000 0.4950 0.2095 0.0000 0.0000 0.7075 0.4343 0.0000 0.0000 0.0000 0.0000 298. (0.00045) RY ( 5) C 12 s( 42.77%)p 0.13( 5.36%)d 1.21( 51.87%) 0.0000 0.0023 0.6536 0.0029 -0.0222 -0.0053 0.1802 -0.0173 0.1020 0.0000 0.0000 0.0000 0.0000 0.0017 -0.0850 0.0315 -0.0468 0.0000 0.0000 0.5595 -0.1907 0.0000 0.0000 -0.2852 0.1476 0.2417 -0.0877 299. (0.00029) RY ( 6) C 12 s( 0.02%)p99.99( 25.26%)d99.99( 74.72%) 0.0000 0.0004 -0.0014 0.0080 0.0112 0.0005 -0.0052 0.0193 -0.2237 0.0000 0.0000 0.0000 0.0000 0.0013 -0.0418 -0.2780 -0.3510 0.0000 0.0000 -0.2273 0.3671 0.0000 0.0000 -0.1366 0.3237 0.3015 -0.5886 300. (0.00010) RY ( 7) C 12 s( 3.27%)p 4.10( 13.40%)d25.52( 83.33%) 301. (0.00006) RY ( 8) C 12 s( 37.62%)p 1.28( 48.06%)d 0.38( 14.32%) 302. (0.00004) RY ( 9) C 12 s( 40.64%)p 0.54( 22.07%)d 0.92( 37.29%) 303. (0.00002) RY (10) C 12 s( 55.94%)p 0.71( 39.52%)d 0.08( 4.54%) 304. (0.00002) RY (11) C 12 s( 0.00%)p 1.00( 54.13%)d 0.85( 45.87%) 305. (0.00001) RY (12) C 12 s( 35.05%)p 0.78( 27.18%)d 1.08( 37.78%) 306. (0.00001) RY (13) C 12 s( 33.43%)p 0.69( 22.91%)d 1.31( 43.66%) 307. (0.00001) RY (14) C 12 s( 3.98%)p12.86( 51.13%)d11.29( 44.89%) 308. (0.00000) RY (15) C 12 s( 0.00%)p 1.00( 36.89%)d 1.71( 63.11%) 309. (0.00000) RY (16) C 12 s( 13.11%)p 2.35( 30.86%)d 4.27( 56.03%) 310. (0.00000) RY (17) C 12 s( 13.59%)p 1.79( 24.40%)d 4.56( 62.01%) 311. (0.00000) RY (18) C 12 s( 0.00%)p 1.00( 85.53%)d 0.17( 14.47%) 312. (0.00000) RY (19) C 12 s( 0.00%)p 1.00( 28.38%)d 2.52( 71.62%) 313. (0.00000) RY (20) C 12 s( 5.91%)p10.46( 61.88%)d 5.45( 32.21%) 314. (0.00000) RY (21) C 12 s( 14.66%)p 2.82( 41.41%)d 3.00( 43.93%) 315. (0.00000) RY (22) C 12 s( 0.00%)p 1.00( 4.36%)d21.95( 95.64%) 316. (0.00574) RY ( 1) C 13 s( 0.56%)p99.99( 88.84%)d19.01( 10.60%) 0.0000 0.0208 0.0670 -0.0249 0.0059 -0.0241 0.7383 -0.0584 0.0273 0.0000 0.0000 0.0000 0.0000 -0.0160 0.5787 0.0528 0.0267 0.0000 0.0000 -0.1477 0.2484 0.0000 0.0000 -0.0054 0.0482 0.0759 -0.1199 317. (0.00185) RY ( 2) C 13 s( 5.48%)p15.79( 86.47%)d 1.47( 8.06%) 0.0000 -0.0043 0.2210 0.0724 0.0255 -0.0266 -0.5176 0.0384 -0.0192 0.0000 0.0000 0.0000 0.0000 0.0263 0.7385 -0.2110 -0.0603 0.0000 0.0000 0.1619 -0.1339 0.0000 0.0000 -0.0877 0.1111 -0.0652 -0.1103 318. (0.00130) RY ( 3) C 13 s( 0.00%)p 1.00( 84.45%)d 0.18( 15.55%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0040 0.8288 0.3944 0.0457 0.0000 0.0000 0.0000 0.0000 0.3557 0.0099 0.0000 0.0000 -0.0577 -0.1597 0.0000 0.0000 0.0000 0.0000 319. (0.00071) RY ( 4) C 13 s( 63.77%)p 0.20( 12.63%)d 0.37( 23.59%) 0.0000 0.0060 0.7923 0.0994 -0.0077 -0.0095 -0.0999 -0.1686 -0.0644 0.0000 0.0000 0.0000 0.0000 -0.0148 -0.1823 0.0949 0.2030 0.0000 0.0000 -0.4133 0.1306 0.0000 0.0000 -0.1695 0.0995 0.0932 -0.0275 320. (0.00045) RY ( 5) C 13 s( 0.00%)p 1.00( 19.07%)d 4.24( 80.93%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0083 0.3617 -0.2335 0.0726 0.0000 0.0000 0.0000 0.0000 -0.2975 -0.1871 0.0000 0.0000 0.7347 0.3821 0.0000 0.0000 0.0000 0.0000 321. (0.00027) RY ( 6) C 13 s( 9.20%)p 3.71( 34.17%)d 6.15( 56.63%) 0.0000 0.0083 0.2893 0.0765 0.0492 -0.0077 0.3020 0.0402 -0.2247 0.0000 0.0000 0.0000 0.0000 -0.0218 -0.0946 -0.0357 0.4332 0.0000 0.0000 0.5506 -0.4198 0.0000 0.0000 0.1292 0.0690 -0.2324 -0.1065 322. (0.00018) RY ( 7) C 13 s( 10.03%)p 6.25( 62.68%)d 2.72( 27.29%) 0.0000 0.0102 -0.0535 0.3097 -0.0379 -0.0113 -0.0728 -0.5165 -0.2728 0.0000 0.0000 0.0000 0.0000 0.0049 0.1082 0.5023 -0.1271 0.0000 0.0000 0.2175 0.2051 0.0000 0.0000 -0.0293 -0.0956 -0.2884 0.3006 323. (0.00016) RY ( 8) C 13 s( 10.91%)p 2.30( 25.10%)d 5.87( 63.99%) 0.0000 0.0040 0.2996 -0.1334 0.0394 -0.0042 0.0868 0.0771 0.2425 0.0000 0.0000 0.0000 0.0000 -0.0199 -0.0261 -0.3315 -0.2602 0.0000 0.0000 -0.0299 0.1651 0.0000 0.0000 0.3249 -0.2202 -0.5943 0.3233 324. (0.00010) RY ( 9) C 13 s( 2.10%)p 8.80( 18.52%)d37.72( 79.38%) 0.0000 -0.0362 0.0344 0.1038 -0.0882 0.0072 -0.1505 0.1085 -0.0083 0.0000 0.0000 0.0000 0.0000 0.0070 0.1565 0.2659 0.2353 0.0000 0.0000 -0.1655 -0.0589 0.0000 0.0000 0.7510 -0.3690 0.2500 -0.0138 325. (0.00002) RY (10) C 13 s( 3.13%)p18.44( 57.78%)d12.48( 39.09%) 326. (0.00002) RY (11) C 13 s( 0.00%)p 1.00( 49.07%)d 1.04( 50.93%) 327. (0.00002) RY (12) C 13 s( 25.23%)p 1.21( 30.43%)d 1.76( 44.34%) 328. (0.00001) RY (13) C 13 s( 36.76%)p 0.50( 18.26%)d 1.22( 44.98%) 329. (0.00001) RY (14) C 13 s( 18.51%)p 2.22( 41.14%)d 2.18( 40.34%) 330. (0.00000) RY (15) C 13 s( 0.00%)p 1.00( 14.75%)d 5.78( 85.25%) 331. (0.00000) RY (16) C 13 s( 32.84%)p 1.67( 54.96%)d 0.37( 12.20%) 332. (0.00000) RY (17) C 13 s( 0.00%)p 1.00( 85.72%)d 0.17( 14.28%) 333. (0.00000) RY (18) C 13 s( 0.00%)p 1.00( 9.82%)d 9.19( 90.18%) 334. (0.00000) RY (19) C 13 s( 3.60%)p10.49( 37.74%)d16.30( 58.66%) 335. (0.00000) RY (20) C 13 s( 36.99%)p 0.52( 19.12%)d 1.19( 43.89%) 336. (0.00000) RY (21) C 13 s( 0.00%)p 1.00( 37.16%)d 1.69( 62.84%) 337. (0.00000) RY (22) C 13 s( 41.03%)p 0.30( 12.30%)d 1.14( 46.67%) 338. (0.00057) RY ( 1) H 14 s( 92.03%)p 0.09( 7.97%) 0.0072 0.9582 -0.0463 0.2672 0.0000 0.0911 339. (0.00020) RY ( 2) H 14 s( 59.76%)p 0.67( 40.24%) -0.0149 0.2167 0.7419 -0.5284 0.0000 -0.3509 340. (0.00009) RY ( 3) H 14 s( 0.00%)p 1.00(100.00%) 341. (0.00006) RY ( 4) H 14 s( 10.17%)p 8.83( 89.83%) 342. (0.00005) RY ( 5) H 14 s( 38.09%)p 1.63( 61.91%) 343. (0.00083) RY ( 1) H 15 s( 91.58%)p 0.09( 8.42%) 0.0072 0.9566 -0.0266 0.2304 0.0000 -0.1764 344. (0.00016) RY ( 2) H 15 s( 57.24%)p 0.75( 42.76%) -0.0152 0.2085 0.7271 -0.6182 0.0000 0.2133 345. (0.00008) RY ( 3) H 15 s( 0.00%)p 1.00(100.00%) 346. (0.00006) RY ( 4) H 15 s( 1.60%)p61.40( 98.40%) 347. (0.00002) RY ( 5) H 15 s( 49.64%)p 1.01( 50.36%) 348. (0.00075) RY ( 1) H 16 s( 85.54%)p 0.17( 14.46%) 0.0095 0.9240 -0.0403 0.0000 0.0000 -0.3802 349. (0.00015) RY ( 2) H 16 s( 65.37%)p 0.53( 34.63%) -0.0141 0.2755 0.7600 0.0000 0.0000 0.5885 350. (0.00008) RY ( 3) H 16 s( 0.00%)p 1.00(100.00%) 351. (0.00006) RY ( 4) H 16 s( 0.00%)p 1.00(100.00%) 352. (0.00002) RY ( 5) H 16 s( 49.15%)p 1.03( 50.85%) 353. (0.00083) RY ( 1) H 17 s( 91.58%)p 0.09( 8.42%) 0.0072 0.9566 -0.0266 -0.2304 0.0000 -0.1764 354. (0.00016) RY ( 2) H 17 s( 57.24%)p 0.75( 42.76%) -0.0152 0.2085 0.7271 0.6182 0.0000 0.2133 355. (0.00008) RY ( 3) H 17 s( 0.00%)p 1.00(100.00%) 356. (0.00006) RY ( 4) H 17 s( 1.60%)p61.40( 98.40%) 357. (0.00002) RY ( 5) H 17 s( 49.64%)p 1.01( 50.36%) 358. (0.00057) RY ( 1) H 18 s( 92.03%)p 0.09( 7.97%) 0.0072 0.9582 -0.0463 -0.2672 0.0000 0.0911 359. (0.00020) RY ( 2) H 18 s( 59.76%)p 0.67( 40.24%) -0.0149 0.2167 0.7419 0.5284 0.0000 -0.3509 360. (0.00009) RY ( 3) H 18 s( 0.00%)p 1.00(100.00%) 361. (0.00006) RY ( 4) H 18 s( 10.17%)p 8.83( 89.83%) 362. (0.00005) RY ( 5) H 18 s( 38.09%)p 1.63( 61.91%) 363. (0.00057) RY ( 1) H 19 s( 92.03%)p 0.09( 7.97%) 0.0072 0.9582 -0.0463 0.0000 -0.2672 -0.0911 364. (0.00020) RY ( 2) H 19 s( 59.76%)p 0.67( 40.24%) -0.0149 0.2167 0.7419 0.0000 0.5284 0.3509 365. (0.00009) RY ( 3) H 19 s( 0.00%)p 1.00(100.00%) 366. (0.00006) RY ( 4) H 19 s( 10.17%)p 8.83( 89.83%) 367. (0.00005) RY ( 5) H 19 s( 38.09%)p 1.63( 61.91%) 368. (0.00083) RY ( 1) H 20 s( 91.58%)p 0.09( 8.42%) 0.0072 0.9566 -0.0266 0.0000 -0.2304 0.1764 369. (0.00016) RY ( 2) H 20 s( 57.24%)p 0.75( 42.76%) -0.0152 0.2085 0.7271 0.0000 0.6182 -0.2133 370. (0.00008) RY ( 3) H 20 s( 0.00%)p 1.00(100.00%) 371. (0.00006) RY ( 4) H 20 s( 1.60%)p61.40( 98.40%) 372. (0.00002) RY ( 5) H 20 s( 49.64%)p 1.01( 50.36%) 373. (0.00075) RY ( 1) H 21 s( 85.54%)p 0.17( 14.46%) 0.0095 0.9240 -0.0403 0.0000 0.0000 0.3802 374. (0.00015) RY ( 2) H 21 s( 65.37%)p 0.53( 34.63%) -0.0141 0.2755 0.7600 0.0000 0.0000 -0.5885 375. (0.00008) RY ( 3) H 21 s( 0.00%)p 1.00(100.00%) 376. (0.00006) RY ( 4) H 21 s( 0.00%)p 1.00(100.00%) 377. (0.00002) RY ( 5) H 21 s( 49.15%)p 1.03( 50.85%) 378. (0.00083) RY ( 1) H 22 s( 91.58%)p 0.09( 8.42%) 0.0072 0.9566 -0.0266 0.0000 0.2304 0.1764 379. (0.00016) RY ( 2) H 22 s( 57.24%)p 0.75( 42.76%) -0.0152 0.2085 0.7271 0.0000 -0.6182 -0.2133 380. (0.00008) RY ( 3) H 22 s( 0.00%)p 1.00(100.00%) 381. (0.00006) RY ( 4) H 22 s( 1.60%)p61.40( 98.40%) 382. (0.00002) RY ( 5) H 22 s( 49.64%)p 1.01( 50.36%) NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 13. BD ( 1) C 1- C 2 59.9 270.0 57.3 270.0 2.5 117.7 90.0 2.4 14. BD ( 1) C 1- C 6 180.0 0.0 177.8 90.0 2.2 1.9 90.0 1.9 15. BD ( 2) C 1- C 6 180.0 0.0 91.1 180.5 88.9 88.9 359.6 88.9 17. BD ( 1) C 2- C 3 120.1 270.0 117.7 270.0 2.4 57.3 90.0 2.5 18. BD ( 2) C 2- C 3 120.1 270.0 90.9 359.3 88.9 89.9 178.8 88.9 20. BD ( 1) C 3- C 4 180.0 0.0 177.8 270.0 2.2 1.9 270.0 1.9 22. BD ( 1) C 4- C 5 120.5 90.0 121.8 90.0 1.3 60.9 270.0 1.4 23. BD ( 2) C 4- C 5 120.5 90.0 90.1 1.1 89.0 89.2 359.3 89.0 25. BD ( 1) C 5- C 6 59.5 90.0 60.9 90.0 1.4 121.8 270.0 1.3 28. BD ( 1) C 8- C 9 120.5 180.0 119.1 180.0 1.4 58.2 0.0 1.3 29. BD ( 1) C 8- C 13 120.5 0.0 119.1 0.0 1.4 58.2 180.0 1.3 30. BD ( 2) C 8- C 13 120.5 0.0 90.8 270.7 89.0 89.9 91.1 89.0 31. BD ( 1) C 9- C 10 180.0 0.0 178.1 180.0 1.9 2.2 180.0 2.2 32. BD ( 2) C 9- C 10 180.0 0.0 91.1 89.6 88.9 88.9 89.5 88.9 34. BD ( 1) C 10- C 11 120.1 0.0 122.7 0.0 2.5 62.3 180.0 2.4 36. BD ( 1) C 11- C 12 59.9 0.0 62.3 0.0 2.4 122.7 180.0 2.5 37. BD ( 2) C 11- C 12 59.9 0.0 89.1 89.3 88.9 90.1 268.8 88.9 39. BD ( 1) C 12- C 13 0.0 0.0 2.2 0.0 2.2 178.1 0.0 1.9 SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 13. BD ( 1) C 1- C 2 43. BD*( 1) C 1- C 6 2.50 1.30 0.051 13. BD ( 1) C 1- C 2 45. BD*( 1) C 1- H 22 0.99 1.17 0.030 13. BD ( 1) C 1- C 2 46. BD*( 1) C 2- C 3 2.43 1.31 0.050 13. BD ( 1) C 1- C 2 48. BD*( 1) C 2- H 21 1.00 1.17 0.031 13. BD ( 1) C 1- C 2 50. BD*( 1) C 3- H 20 2.53 1.17 0.049 13. BD ( 1) C 1- C 2 56. BD*( 1) C 6- H 7 2.56 1.17 0.049 13. BD ( 1) C 1- C 2 115. RY ( 1) C 3 1.80 2.04 0.054 13. BD ( 1) C 1- C 2 116. RY ( 2) C 3 0.94 2.12 0.040 13. BD ( 1) C 1- C 2 180. RY ( 1) C 6 1.69 2.07 0.053 13. BD ( 1) C 1- C 2 181. RY ( 2) C 6 1.29 1.82 0.043 14. BD ( 1) C 1- C 6 42. BD*( 1) C 1- C 2 2.47 1.30 0.051 14. BD ( 1) C 1- C 6 45. BD*( 1) C 1- H 22 1.05 1.17 0.031 14. BD ( 1) C 1- C 6 48. BD*( 1) C 2- H 21 2.43 1.17 0.048 14. BD ( 1) C 1- C 6 54. BD*( 1) C 5- C 6 2.96 1.29 0.055 14. BD ( 1) C 1- C 6 55. BD*( 1) C 5- C 8 3.54 1.18 0.058 14. BD ( 1) C 1- C 6 56. BD*( 1) C 6- H 7 1.08 1.17 0.032 14. BD ( 1) C 1- C 6 93. RY ( 1) C 2 1.64 2.01 0.051 14. BD ( 1) C 1- C 6 94. RY ( 2) C 2 0.97 2.13 0.041 14. BD ( 1) C 1- C 6 159. RY ( 1) C 5 2.85 1.93 0.066 14. BD ( 1) C 1- C 6 161. RY ( 3) C 5 0.97 2.51 0.044 15. BD ( 2) C 1- C 6 47. BD*( 2) C 2- C 3 28.80 0.36 0.090 15. BD ( 2) C 1- C 6 52. BD*( 2) C 4- C 5 30.37 0.36 0.093 15. BD ( 2) C 1- C 6 95. RY ( 3) C 2 1.59 0.71 0.030 15. BD ( 2) C 1- C 6 160. RY ( 2) C 5 0.97 1.03 0.028 16. BD ( 1) C 1- H 22 43. BD*( 1) C 1- C 6 0.51 1.19 0.022 16. BD ( 1) C 1- H 22 46. BD*( 1) C 2- C 3 3.58 1.19 0.058 16. BD ( 1) C 1- H 22 48. BD*( 1) C 2- H 21 0.85 1.05 0.027 16. BD ( 1) C 1- H 22 54. BD*( 1) C 5- C 6 3.67 1.18 0.059 16. BD ( 1) C 1- H 22 56. BD*( 1) C 6- H 7 0.84 1.06 0.027 16. BD ( 1) C 1- H 22 93. RY ( 1) C 2 1.09 1.90 0.041 16. BD ( 1) C 1- H 22 180. RY ( 1) C 6 1.03 1.95 0.040 17. BD ( 1) C 2- C 3 42. BD*( 1) C 1- C 2 2.43 1.31 0.050 17. BD ( 1) C 2- C 3 45. BD*( 1) C 1- H 22 2.53 1.17 0.049 17. BD ( 1) C 2- C 3 48. BD*( 1) C 2- H 21 1.00 1.17 0.031 17. BD ( 1) C 2- C 3 49. BD*( 1) C 3- C 4 2.50 1.30 0.051 17. BD ( 1) C 2- C 3 50. BD*( 1) C 3- H 20 0.99 1.17 0.030 17. BD ( 1) C 2- C 3 53. BD*( 1) C 4- H 19 2.56 1.17 0.049 17. BD ( 1) C 2- C 3 71. RY ( 1) C 1 1.80 2.04 0.054 17. BD ( 1) C 2- C 3 72. RY ( 2) C 1 0.94 2.12 0.040 17. BD ( 1) C 2- C 3 137. RY ( 1) C 4 1.69 2.07 0.053 17. BD ( 1) C 2- C 3 138. RY ( 2) C 4 1.29 1.82 0.043 18. BD ( 2) C 2- C 3 44. BD*( 2) C 1- C 6 29.36 0.36 0.091 18. BD ( 2) C 2- C 3 52. BD*( 2) C 4- C 5 28.12 0.36 0.090 18. BD ( 2) C 2- C 3 73. RY ( 3) C 1 1.18 0.76 0.027 18. BD ( 2) C 2- C 3 75. RY ( 5) C 1 0.59 2.60 0.035 18. BD ( 2) C 2- C 3 139. RY ( 3) C 4 0.55 0.85 0.019 18. BD ( 2) C 2- C 3 141. RY ( 5) C 4 0.92 2.33 0.041 19. BD ( 1) C 2- H 21 42. BD*( 1) C 1- C 2 0.51 1.19 0.022 19. BD ( 1) C 2- H 21 43. BD*( 1) C 1- C 6 3.61 1.19 0.058 19. BD ( 1) C 2- H 21 45. BD*( 1) C 1- H 22 0.84 1.05 0.027 19. BD ( 1) C 2- H 21 46. BD*( 1) C 2- C 3 0.51 1.19 0.022 19. BD ( 1) C 2- H 21 49. BD*( 1) C 3- C 4 3.61 1.19 0.058 19. BD ( 1) C 2- H 21 50. BD*( 1) C 3- H 20 0.84 1.05 0.027 19. BD ( 1) C 2- H 21 71. RY ( 1) C 1 1.14 1.92 0.042 19. BD ( 1) C 2- H 21 115. RY ( 1) C 3 1.14 1.92 0.042 20. BD ( 1) C 3- C 4 46. BD*( 1) C 2- C 3 2.47 1.30 0.051 20. BD ( 1) C 3- C 4 48. BD*( 1) C 2- H 21 2.43 1.17 0.048 20. BD ( 1) C 3- C 4 50. BD*( 1) C 3- H 20 1.05 1.17 0.031 20. BD ( 1) C 3- C 4 51. BD*( 1) C 4- C 5 2.96 1.29 0.055 20. BD ( 1) C 3- C 4 53. BD*( 1) C 4- H 19 1.08 1.17 0.032 20. BD ( 1) C 3- C 4 55. BD*( 1) C 5- C 8 3.54 1.18 0.058 20. BD ( 1) C 3- C 4 93. RY ( 1) C 2 1.64 2.01 0.051 20. BD ( 1) C 3- C 4 94. RY ( 2) C 2 0.97 2.13 0.041 20. BD ( 1) C 3- C 4 159. RY ( 1) C 5 2.85 1.93 0.066 20. BD ( 1) C 3- C 4 161. RY ( 3) C 5 0.97 2.51 0.044 21. BD ( 1) C 3- H 20 42. BD*( 1) C 1- C 2 3.58 1.19 0.058 21. BD ( 1) C 3- H 20 48. BD*( 1) C 2- H 21 0.85 1.05 0.027 21. BD ( 1) C 3- H 20 49. BD*( 1) C 3- C 4 0.51 1.19 0.022 21. BD ( 1) C 3- H 20 51. BD*( 1) C 4- C 5 3.67 1.18 0.059 21. BD ( 1) C 3- H 20 53. BD*( 1) C 4- H 19 0.84 1.06 0.027 21. BD ( 1) C 3- H 20 93. RY ( 1) C 2 1.09 1.90 0.041 21. BD ( 1) C 3- H 20 137. RY ( 1) C 4 1.03 1.95 0.040 22. BD ( 1) C 4- C 5 49. BD*( 1) C 3- C 4 2.85 1.30 0.054 22. BD ( 1) C 4- C 5 50. BD*( 1) C 3- H 20 2.29 1.16 0.046 22. BD ( 1) C 4- C 5 53. BD*( 1) C 4- H 19 1.14 1.17 0.032 22. BD ( 1) C 4- C 5 54. BD*( 1) C 5- C 6 3.11 1.29 0.056 22. BD ( 1) C 4- C 5 55. BD*( 1) C 5- C 8 2.59 1.17 0.049 22. BD ( 1) C 4- C 5 56. BD*( 1) C 6- H 7 2.60 1.17 0.049 22. BD ( 1) C 4- C 5 57. BD*( 1) C 8- C 9 0.51 1.29 0.023 22. BD ( 1) C 4- C 5 58. BD*( 1) C 8- C 13 0.51 1.29 0.023 22. BD ( 1) C 4- C 5 59. BD*( 2) C 8- C 13 1.88 0.73 0.033 22. BD ( 1) C 4- C 5 115. RY ( 1) C 3 2.07 2.03 0.058 22. BD ( 1) C 4- C 5 116. RY ( 2) C 3 1.13 2.11 0.044 22. BD ( 1) C 4- C 5 158. RY (22) C 4 0.61 9.99 0.069 22. BD ( 1) C 4- C 5 180. RY ( 1) C 6 1.66 2.06 0.052 22. BD ( 1) C 4- C 5 208. RY ( 2) C 8 1.70 1.40 0.044 23. BD ( 2) C 4- C 5 44. BD*( 2) C 1- C 6 28.44 0.35 0.090 23. BD ( 2) C 4- C 5 47. BD*( 2) C 2- C 3 29.93 0.35 0.092 23. BD ( 2) C 4- C 5 57. BD*( 1) C 8- C 9 3.69 0.92 0.052 23. BD ( 2) C 4- C 5 58. BD*( 1) C 8- C 13 3.69 0.92 0.052 23. BD ( 2) C 4- C 5 117. RY ( 3) C 3 2.06 0.72 0.034 23. BD ( 2) C 4- C 5 182. RY ( 3) C 6 2.46 0.79 0.039 24. BD ( 1) C 4- H 19 46. BD*( 1) C 2- C 3 3.56 1.19 0.058 24. BD ( 1) C 4- H 19 49. BD*( 1) C 3- C 4 0.61 1.19 0.024 24. BD ( 1) C 4- H 19 50. BD*( 1) C 3- H 20 0.83 1.05 0.026 24. BD ( 1) C 4- H 19 51. BD*( 1) C 4- C 5 0.67 1.18 0.025 24. BD ( 1) C 4- H 19 54. BD*( 1) C 5- C 6 4.32 1.18 0.064 24. BD ( 1) C 4- H 19 115. RY ( 1) C 3 1.16 1.92 0.042 24. BD ( 1) C 4- H 19 159. RY ( 1) C 5 1.14 1.82 0.041 25. BD ( 1) C 5- C 6 43. BD*( 1) C 1- C 6 2.85 1.30 0.054 25. BD ( 1) C 5- C 6 45. BD*( 1) C 1- H 22 2.29 1.16 0.046 25. BD ( 1) C 5- C 6 51. BD*( 1) C 4- C 5 3.11 1.29 0.056 25. BD ( 1) C 5- C 6 53. BD*( 1) C 4- H 19 2.60 1.17 0.049 25. BD ( 1) C 5- C 6 55. BD*( 1) C 5- C 8 2.59 1.17 0.049 25. BD ( 1) C 5- C 6 56. BD*( 1) C 6- H 7 1.14 1.17 0.032 25. BD ( 1) C 5- C 6 57. BD*( 1) C 8- C 9 0.51 1.29 0.023 25. BD ( 1) C 5- C 6 58. BD*( 1) C 8- C 13 0.51 1.29 0.023 25. BD ( 1) C 5- C 6 59. BD*( 2) C 8- C 13 1.88 0.73 0.033 25. BD ( 1) C 5- C 6 71. RY ( 1) C 1 2.07 2.03 0.058 25. BD ( 1) C 5- C 6 72. RY ( 2) C 1 1.13 2.11 0.044 25. BD ( 1) C 5- C 6 137. RY ( 1) C 4 1.66 2.06 0.052 25. BD ( 1) C 5- C 6 199. RY (20) C 6 0.61 9.99 0.069 25. BD ( 1) C 5- C 6 208. RY ( 2) C 8 1.70 1.40 0.044 26. BD ( 1) C 5- C 8 43. BD*( 1) C 1- C 6 2.17 1.25 0.047 26. BD ( 1) C 5- C 8 49. BD*( 1) C 3- C 4 2.17 1.25 0.047 26. BD ( 1) C 5- C 8 51. BD*( 1) C 4- C 5 2.46 1.25 0.049 26. BD ( 1) C 5- C 8 54. BD*( 1) C 5- C 6 2.46 1.25 0.049 26. BD ( 1) C 5- C 8 57. BD*( 1) C 8- C 9 2.46 1.25 0.049 26. BD ( 1) C 5- C 8 58. BD*( 1) C 8- C 13 2.46 1.25 0.049 26. BD ( 1) C 5- C 8 60. BD*( 1) C 9- C 10 2.17 1.25 0.047 26. BD ( 1) C 5- C 8 68. BD*( 1) C 12- C 13 2.17 1.25 0.047 26. BD ( 1) C 5- C 8 137. RY ( 1) C 4 2.21 2.01 0.060 26. BD ( 1) C 5- C 8 138. RY ( 2) C 4 0.83 1.77 0.034 26. BD ( 1) C 5- C 8 164. RY ( 6) C 5 0.59 3.27 0.039 26. BD ( 1) C 5- C 8 169. RY (11) C 5 0.61 2.57 0.035 26. BD ( 1) C 5- C 8 180. RY ( 1) C 6 2.21 2.01 0.060 26. BD ( 1) C 5- C 8 181. RY ( 2) C 6 0.83 1.77 0.034 26. BD ( 1) C 5- C 8 212. RY ( 6) C 8 0.59 3.27 0.039 26. BD ( 1) C 5- C 8 217. RY (11) C 8 0.61 2.57 0.035 26. BD ( 1) C 5- C 8 228. RY ( 1) C 9 2.21 2.01 0.060 26. BD ( 1) C 5- C 8 229. RY ( 2) C 9 0.83 1.77 0.034 26. BD ( 1) C 5- C 8 316. RY ( 1) C 13 2.21 2.01 0.060 26. BD ( 1) C 5- C 8 317. RY ( 2) C 13 0.83 1.77 0.034 27. BD ( 1) C 6- H 7 42. BD*( 1) C 1- C 2 3.56 1.19 0.058 27. BD ( 1) C 6- H 7 43. BD*( 1) C 1- C 6 0.61 1.19 0.024 27. BD ( 1) C 6- H 7 45. BD*( 1) C 1- H 22 0.83 1.05 0.026 27. BD ( 1) C 6- H 7 51. BD*( 1) C 4- C 5 4.32 1.18 0.064 27. BD ( 1) C 6- H 7 54. BD*( 1) C 5- C 6 0.67 1.18 0.025 27. BD ( 1) C 6- H 7 71. RY ( 1) C 1 1.16 1.92 0.042 27. BD ( 1) C 6- H 7 159. RY ( 1) C 5 1.14 1.82 0.041 28. BD ( 1) C 8- C 9 51. BD*( 1) C 4- C 5 0.51 1.29 0.023 28. BD ( 1) C 8- C 9 52. BD*( 2) C 4- C 5 1.88 0.73 0.033 28. BD ( 1) C 8- C 9 54. BD*( 1) C 5- C 6 0.51 1.29 0.023 28. BD ( 1) C 8- C 9 55. BD*( 1) C 5- C 8 2.59 1.17 0.049 28. BD ( 1) C 8- C 9 58. BD*( 1) C 8- C 13 3.11 1.29 0.056 28. BD ( 1) C 8- C 9 60. BD*( 1) C 9- C 10 2.85 1.30 0.054 28. BD ( 1) C 8- C 9 62. BD*( 1) C 9- H 18 1.14 1.17 0.032 28. BD ( 1) C 8- C 9 64. BD*( 1) C 10- H 17 2.29 1.16 0.046 28. BD ( 1) C 8- C 9 70. BD*( 1) C 13- H 14 2.60 1.17 0.049 28. BD ( 1) C 8- C 9 160. RY ( 2) C 5 1.70 1.40 0.044 28. BD ( 1) C 8- C 9 249. RY (22) C 9 0.61 9.99 0.069 28. BD ( 1) C 8- C 9 250. RY ( 1) C 10 2.07 2.03 0.058 28. BD ( 1) C 8- C 9 251. RY ( 2) C 10 1.13 2.11 0.044 28. BD ( 1) C 8- C 9 316. RY ( 1) C 13 1.66 2.06 0.052 29. BD ( 1) C 8- C 13 51. BD*( 1) C 4- C 5 0.51 1.29 0.023 29. BD ( 1) C 8- C 13 52. BD*( 2) C 4- C 5 1.88 0.73 0.033 29. BD ( 1) C 8- C 13 54. BD*( 1) C 5- C 6 0.51 1.29 0.023 29. BD ( 1) C 8- C 13 55. BD*( 1) C 5- C 8 2.59 1.17 0.049 29. BD ( 1) C 8- C 13 57. BD*( 1) C 8- C 9 3.11 1.29 0.056 29. BD ( 1) C 8- C 13 62. BD*( 1) C 9- H 18 2.60 1.17 0.049 29. BD ( 1) C 8- C 13 68. BD*( 1) C 12- C 13 2.85 1.30 0.054 29. BD ( 1) C 8- C 13 69. BD*( 1) C 12- H 15 2.29 1.16 0.046 29. BD ( 1) C 8- C 13 70. BD*( 1) C 13- H 14 1.14 1.17 0.032 29. BD ( 1) C 8- C 13 160. RY ( 2) C 5 1.70 1.40 0.044 29. BD ( 1) C 8- C 13 228. RY ( 1) C 9 1.66 2.06 0.052 29. BD ( 1) C 8- C 13 294. RY ( 1) C 12 2.07 2.03 0.058 29. BD ( 1) C 8- C 13 295. RY ( 2) C 12 1.13 2.11 0.044 29. BD ( 1) C 8- C 13 337. RY (22) C 13 0.61 9.99 0.069 30. BD ( 2) C 8- C 13 51. BD*( 1) C 4- C 5 3.69 0.92 0.052 30. BD ( 2) C 8- C 13 54. BD*( 1) C 5- C 6 3.69 0.92 0.052 30. BD ( 2) C 8- C 13 61. BD*( 2) C 9- C 10 28.44 0.35 0.090 30. BD ( 2) C 8- C 13 66. BD*( 2) C 11- C 12 29.93 0.35 0.092 30. BD ( 2) C 8- C 13 230. RY ( 3) C 9 2.46 0.79 0.039 30. BD ( 2) C 8- C 13 296. RY ( 3) C 12 2.06 0.72 0.034 31. BD ( 1) C 9- C 10 55. BD*( 1) C 5- C 8 3.54 1.18 0.058 31. BD ( 1) C 9- C 10 57. BD*( 1) C 8- C 9 2.96 1.29 0.055 31. BD ( 1) C 9- C 10 62. BD*( 1) C 9- H 18 1.08 1.17 0.032 31. BD ( 1) C 9- C 10 63. BD*( 1) C 10- C 11 2.47 1.30 0.051 31. BD ( 1) C 9- C 10 64. BD*( 1) C 10- H 17 1.05 1.17 0.031 31. BD ( 1) C 9- C 10 67. BD*( 1) C 11- H 16 2.43 1.17 0.048 31. BD ( 1) C 9- C 10 207. RY ( 1) C 8 2.85 1.93 0.066 31. BD ( 1) C 9- C 10 209. RY ( 3) C 8 0.97 2.51 0.044 31. BD ( 1) C 9- C 10 272. RY ( 1) C 11 1.64 2.01 0.051 31. BD ( 1) C 9- C 10 273. RY ( 2) C 11 0.97 2.13 0.041 32. BD ( 2) C 9- C 10 59. BD*( 2) C 8- C 13 30.37 0.36 0.093 32. BD ( 2) C 9- C 10 66. BD*( 2) C 11- C 12 28.80 0.36 0.090 32. BD ( 2) C 9- C 10 208. RY ( 2) C 8 0.97 1.03 0.028 32. BD ( 2) C 9- C 10 274. RY ( 3) C 11 1.59 0.71 0.030 33. BD ( 1) C 9- H 18 57. BD*( 1) C 8- C 9 0.67 1.18 0.025 33. BD ( 1) C 9- H 18 58. BD*( 1) C 8- C 13 4.32 1.18 0.064 33. BD ( 1) C 9- H 18 60. BD*( 1) C 9- C 10 0.61 1.19 0.024 33. BD ( 1) C 9- H 18 63. BD*( 1) C 10- C 11 3.56 1.19 0.058 33. BD ( 1) C 9- H 18 64. BD*( 1) C 10- H 17 0.83 1.05 0.026 33. BD ( 1) C 9- H 18 207. RY ( 1) C 8 1.14 1.82 0.041 33. BD ( 1) C 9- H 18 250. RY ( 1) C 10 1.16 1.92 0.042 34. BD ( 1) C 10- C 11 60. BD*( 1) C 9- C 10 2.50 1.30 0.051 34. BD ( 1) C 10- C 11 62. BD*( 1) C 9- H 18 2.56 1.17 0.049 34. BD ( 1) C 10- C 11 64. BD*( 1) C 10- H 17 0.99 1.17 0.030 34. BD ( 1) C 10- C 11 65. BD*( 1) C 11- C 12 2.43 1.31 0.050 34. BD ( 1) C 10- C 11 67. BD*( 1) C 11- H 16 1.00 1.17 0.031 34. BD ( 1) C 10- C 11 69. BD*( 1) C 12- H 15 2.53 1.17 0.049 34. BD ( 1) C 10- C 11 228. RY ( 1) C 9 1.69 2.07 0.053 34. BD ( 1) C 10- C 11 229. RY ( 2) C 9 1.29 1.82 0.043 34. BD ( 1) C 10- C 11 294. RY ( 1) C 12 1.80 2.04 0.054 34. BD ( 1) C 10- C 11 295. RY ( 2) C 12 0.94 2.12 0.040 35. BD ( 1) C 10- H 17 57. BD*( 1) C 8- C 9 3.67 1.18 0.059 35. BD ( 1) C 10- H 17 60. BD*( 1) C 9- C 10 0.51 1.19 0.022 35. BD ( 1) C 10- H 17 62. BD*( 1) C 9- H 18 0.84 1.06 0.027 35. BD ( 1) C 10- H 17 65. BD*( 1) C 11- C 12 3.58 1.19 0.058 35. BD ( 1) C 10- H 17 67. BD*( 1) C 11- H 16 0.85 1.05 0.027 35. BD ( 1) C 10- H 17 228. RY ( 1) C 9 1.03 1.95 0.040 35. BD ( 1) C 10- H 17 272. RY ( 1) C 11 1.09 1.90 0.041 36. BD ( 1) C 11- C 12 63. BD*( 1) C 10- C 11 2.43 1.31 0.050 36. BD ( 1) C 11- C 12 64. BD*( 1) C 10- H 17 2.53 1.17 0.049 36. BD ( 1) C 11- C 12 67. BD*( 1) C 11- H 16 1.00 1.17 0.031 36. BD ( 1) C 11- C 12 68. BD*( 1) C 12- C 13 2.50 1.30 0.051 36. BD ( 1) C 11- C 12 69. BD*( 1) C 12- H 15 0.99 1.17 0.030 36. BD ( 1) C 11- C 12 70. BD*( 1) C 13- H 14 2.56 1.17 0.049 36. BD ( 1) C 11- C 12 250. RY ( 1) C 10 1.80 2.04 0.054 36. BD ( 1) C 11- C 12 251. RY ( 2) C 10 0.94 2.12 0.040 36. BD ( 1) C 11- C 12 316. RY ( 1) C 13 1.69 2.07 0.053 36. BD ( 1) C 11- C 12 317. RY ( 2) C 13 1.29 1.82 0.043 37. BD ( 2) C 11- C 12 59. BD*( 2) C 8- C 13 28.12 0.36 0.090 37. BD ( 2) C 11- C 12 61. BD*( 2) C 9- C 10 29.36 0.36 0.091 37. BD ( 2) C 11- C 12 252. RY ( 3) C 10 1.18 0.76 0.027 37. BD ( 2) C 11- C 12 254. RY ( 5) C 10 0.59 2.60 0.035 37. BD ( 2) C 11- C 12 318. RY ( 3) C 13 0.55 0.85 0.019 37. BD ( 2) C 11- C 12 320. RY ( 5) C 13 0.92 2.33 0.041 38. BD ( 1) C 11- H 16 60. BD*( 1) C 9- C 10 3.61 1.19 0.058 38. BD ( 1) C 11- H 16 63. BD*( 1) C 10- C 11 0.51 1.19 0.022 38. BD ( 1) C 11- H 16 64. BD*( 1) C 10- H 17 0.84 1.05 0.027 38. BD ( 1) C 11- H 16 65. BD*( 1) C 11- C 12 0.51 1.19 0.022 38. BD ( 1) C 11- H 16 68. BD*( 1) C 12- C 13 3.61 1.19 0.058 38. BD ( 1) C 11- H 16 69. BD*( 1) C 12- H 15 0.84 1.05 0.027 38. BD ( 1) C 11- H 16 250. RY ( 1) C 10 1.14 1.92 0.042 38. BD ( 1) C 11- H 16 294. RY ( 1) C 12 1.14 1.92 0.042 39. BD ( 1) C 12- C 13 55. BD*( 1) C 5- C 8 3.54 1.18 0.058 39. BD ( 1) C 12- C 13 58. BD*( 1) C 8- C 13 2.96 1.29 0.055 39. BD ( 1) C 12- C 13 65. BD*( 1) C 11- C 12 2.47 1.30 0.051 39. BD ( 1) C 12- C 13 67. BD*( 1) C 11- H 16 2.43 1.17 0.048 39. BD ( 1) C 12- C 13 69. BD*( 1) C 12- H 15 1.05 1.17 0.031 39. BD ( 1) C 12- C 13 70. BD*( 1) C 13- H 14 1.08 1.17 0.032 39. BD ( 1) C 12- C 13 207. RY ( 1) C 8 2.85 1.93 0.066 39. BD ( 1) C 12- C 13 209. RY ( 3) C 8 0.97 2.51 0.044 39. BD ( 1) C 12- C 13 272. RY ( 1) C 11 1.64 2.01 0.051 39. BD ( 1) C 12- C 13 273. RY ( 2) C 11 0.97 2.13 0.041 40. BD ( 1) C 12- H 15 58. BD*( 1) C 8- C 13 3.67 1.18 0.059 40. BD ( 1) C 12- H 15 63. BD*( 1) C 10- C 11 3.58 1.19 0.058 40. BD ( 1) C 12- H 15 67. BD*( 1) C 11- H 16 0.85 1.05 0.027 40. BD ( 1) C 12- H 15 68. BD*( 1) C 12- C 13 0.51 1.19 0.022 40. BD ( 1) C 12- H 15 70. BD*( 1) C 13- H 14 0.84 1.06 0.027 40. BD ( 1) C 12- H 15 272. RY ( 1) C 11 1.09 1.90 0.041 40. BD ( 1) C 12- H 15 316. RY ( 1) C 13 1.03 1.95 0.040 41. BD ( 1) C 13- H 14 57. BD*( 1) C 8- C 9 4.32 1.18 0.064 41. BD ( 1) C 13- H 14 58. BD*( 1) C 8- C 13 0.67 1.18 0.025 41. BD ( 1) C 13- H 14 65. BD*( 1) C 11- C 12 3.56 1.19 0.058 41. BD ( 1) C 13- H 14 68. BD*( 1) C 12- C 13 0.61 1.19 0.024 41. BD ( 1) C 13- H 14 69. BD*( 1) C 12- H 15 0.83 1.05 0.026 41. BD ( 1) C 13- H 14 207. RY ( 1) C 8 1.14 1.82 0.041 41. BD ( 1) C 13- H 14 294. RY ( 1) C 12 1.16 1.92 0.042 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C12H10) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.54348 2. CR ( 1) C 2 1.99999 -10.54243 3. CR ( 1) C 3 1.99999 -10.54348 4. CR ( 1) C 4 1.99999 -10.54285 5. CR ( 1) C 5 1.99999 -10.55240 6. CR ( 1) C 6 1.99999 -10.54285 7. CR ( 1) C 8 1.99999 -10.55240 8. CR ( 1) C 9 1.99999 -10.54285 9. CR ( 1) C 10 1.99999 -10.54348 10. CR ( 1) C 11 1.99999 -10.54243 11. CR ( 1) C 12 1.99999 -10.54348 12. CR ( 1) C 13 1.99999 -10.54285 13. BD ( 1) C 1- C 2 1.97858 -0.66817 56(v),50(v),43(g),46(g) 115(v),180(v),181(v),48(g) 45(g),116(v) 14. BD ( 1) C 1- C 6 1.97710 -0.66650 55(v),54(g),159(v),42(g) 48(v),93(v),56(g),45(g) 161(v),94(v) 15. BD ( 2) C 1- C 6 1.66199 -0.29087 52(v),47(v),95(v),160(v) 16. BD ( 1) C 1- H 22 1.98094 -0.55202 54(v),46(v),93(v),180(v) 48(v),56(v),43(g) 17. BD ( 1) C 2- C 3 1.97858 -0.66817 53(v),45(v),49(g),42(g) 71(v),137(v),138(v),48(g) 50(g),72(v) 18. BD ( 2) C 2- C 3 1.66412 -0.29168 44(v),52(v),73(v),141(v) 75(v),139(v) 19. BD ( 1) C 2- H 21 1.98122 -0.55229 43(v),49(v),71(v),115(v) 45(v),50(v),42(g),46(g) 20. BD ( 1) C 3- C 4 1.97710 -0.66650 55(v),51(g),159(v),46(g) 48(v),93(v),53(g),50(g) 161(v),94(v) 21. BD ( 1) C 3- H 20 1.98094 -0.55202 51(v),42(v),93(v),137(v) 48(v),53(v),49(g) 22. BD ( 1) C 4- C 5 1.96821 -0.66104 54(g),49(g),56(v),55(g) 50(v),115(v),59(v),208(v) 180(v),53(g),116(v),158(g) 57(v),58(v) 23. BD ( 2) C 4- C 5 1.65761 -0.28898 47(v),44(v),57(v),58(v) 182(v),117(v) 24. BD ( 1) C 4- H 19 1.98053 -0.54864 54(v),46(v),115(v),159(v) 50(v),51(g),49(g) 25. BD ( 1) C 5- C 6 1.96821 -0.66104 51(g),43(g),53(v),55(g) 45(v),71(v),59(v),208(v) 137(v),56(g),72(v),199(g) 57(v),58(v) 26. BD ( 1) C 5- C 8 1.96609 -0.61672 51(g),54(g),57(g),58(g) 137(v),180(v),228(v),316(v) 43(v),49(v),60(v),68(v) 138(v),181(v),229(v),317(v) 169(g),217(g),164(g),212(g) 27. BD ( 1) C 6- H 7 1.98053 -0.54864 51(v),42(v),71(v),159(v) 45(v),54(g),43(g) 28. BD ( 1) C 8- C 9 1.96821 -0.66104 58(g),60(g),70(v),55(g) 64(v),250(v),52(v),160(v) 316(v),62(g),251(v),249(g) 51(v),54(v) 29. BD ( 1) C 8- C 13 1.96821 -0.66104 57(g),68(g),62(v),55(g) 69(v),294(v),52(v),160(v) 228(v),70(g),295(v),337(g) 51(v),54(v) 30. BD ( 2) C 8- C 13 1.65761 -0.28898 66(v),61(v),51(v),54(v) 230(v),296(v) 31. BD ( 1) C 9- C 10 1.97710 -0.66650 55(v),57(g),207(v),63(g) 67(v),272(v),62(g),64(g) 209(v),273(v) 32. BD ( 2) C 9- C 10 1.66199 -0.29087 59(v),66(v),274(v),208(v) 33. BD ( 1) C 9- H 18 1.98053 -0.54864 58(v),63(v),250(v),207(v) 64(v),57(g),60(g) 34. BD ( 1) C 10- C 11 1.97858 -0.66817 62(v),69(v),60(g),65(g) 294(v),228(v),229(v),67(g) 64(g),295(v) 35. BD ( 1) C 10- H 17 1.98094 -0.55202 57(v),65(v),272(v),228(v) 67(v),62(v),60(g) 36. BD ( 1) C 11- C 12 1.97858 -0.66817 70(v),64(v),68(g),63(g) 250(v),316(v),317(v),67(g) 69(g),251(v) 37. BD ( 2) C 11- C 12 1.66412 -0.29168 61(v),59(v),252(v),320(v) 254(v),318(v) 38. BD ( 1) C 11- H 16 1.98122 -0.55229 60(v),68(v),250(v),294(v) 64(v),69(v),63(g),65(g) 39. BD ( 1) C 12- C 13 1.97710 -0.66650 55(v),58(g),207(v),65(g) 67(v),272(v),70(g),69(g) 209(v),273(v) 40. BD ( 1) C 12- H 15 1.98094 -0.55202 58(v),63(v),272(v),316(v) 67(v),70(v),68(g) 41. BD ( 1) C 13- H 14 1.98053 -0.54864 57(v),65(v),294(v),207(v) 69(v),58(g),68(g) ------ non-Lewis ---------------------------------- 42. BD*( 1) C 1- C 2 0.01597 0.63688 43. BD*( 1) C 1- C 6 0.01545 0.63659 44. BD*( 2) C 1- C 6 0.32937 0.06531 45. BD*( 1) C 1- H 22 0.01391 0.50144 46. BD*( 1) C 2- C 3 0.01597 0.63688 47. BD*( 2) C 2- C 3 0.33318 0.06435 48. BD*( 1) C 2- H 21 0.01397 0.50268 49. BD*( 1) C 3- C 4 0.01545 0.63659 50. BD*( 1) C 3- H 20 0.01391 0.50144 51. BD*( 1) C 4- C 5 0.02653 0.62845 52. BD*( 2) C 4- C 5 0.34271 0.07044 53. BD*( 1) C 4- H 19 0.01414 0.50463 54. BD*( 1) C 5- C 6 0.02653 0.62845 55. BD*( 1) C 5- C 8 0.03262 0.51279 56. BD*( 1) C 6- H 7 0.01414 0.50463 57. BD*( 1) C 8- C 9 0.02653 0.62845 58. BD*( 1) C 8- C 13 0.02653 0.62845 59. BD*( 2) C 8- C 13 0.34271 0.07044 60. BD*( 1) C 9- C 10 0.01545 0.63659 61. BD*( 2) C 9- C 10 0.32937 0.06531 62. BD*( 1) C 9- H 18 0.01414 0.50463 63. BD*( 1) C 10- C 11 0.01597 0.63688 64. BD*( 1) C 10- H 17 0.01391 0.50144 65. BD*( 1) C 11- C 12 0.01597 0.63688 66. BD*( 2) C 11- C 12 0.33318 0.06435 67. BD*( 1) C 11- H 16 0.01397 0.50268 68. BD*( 1) C 12- C 13 0.01545 0.63659 69. BD*( 1) C 12- H 15 0.01391 0.50144 70. BD*( 1) C 13- H 14 0.01414 0.50463 71. RY ( 1) C 1 0.00605 1.36968 72. RY ( 2) C 1 0.00149 1.45010 73. RY ( 3) C 1 0.00108 0.46785 74. RY ( 4) C 1 0.00045 2.15747 75. RY ( 5) C 1 0.00044 2.30427 76. RY ( 6) C 1 0.00029 2.95343 77. RY ( 7) C 1 0.00010 2.23924 78. RY ( 8) C 1 0.00006 6.59530 79. RY ( 9) C 1 0.00004 2.04841 80. RY (10) C 1 0.00002 4.29099 81. RY (11) C 1 0.00002 0.99783 82. RY (12) C 1 0.00001 3.97934 83. RY (13) C 1 0.00001 4.40407 84. RY (14) C 1 0.00001 2.59659 85. RY (15) C 1 0.00000 1.47412 86. RY (16) C 1 0.00000 4.62739 87. RY (17) C 1 0.00000 1.97196 88. RY (18) C 1 0.00000 2.49202 89. RY (19) C 1 0.00000 4.28986 90. RY (20) C 1 0.00000 4.52441 91. RY (21) C 1 0.00000 2.18043 92. RY (22) C 1 0.00000 3.32125 93. RY ( 1) C 2 0.00556 1.34497 94. RY ( 2) C 2 0.00144 1.46524 95. RY ( 3) C 2 0.00110 0.42069 96. RY ( 4) C 2 0.00057 2.07887 97. RY ( 5) C 2 0.00043 2.45400 98. RY ( 6) C 2 0.00036 2.08663 99. RY ( 7) C 2 0.00008 2.62072 100. RY ( 8) C 2 0.00006 1.78509 101. RY ( 9) C 2 0.00005 1.91248 102. RY (10) C 2 0.00002 2.04934 103. RY (11) C 2 0.00001 2.57279 104. RY (12) C 2 0.00001 5.54016 105. RY (13) C 2 0.00000 3.77403 106. RY (14) C 2 0.00000 0.61367 107. RY (15) C 2 0.00000 2.69030 108. RY (16) C 2 0.00000 2.98948 109. RY (17) C 2 0.00000 2.07846 110. RY (18) C 2 0.00000 2.81919 111. RY (19) C 2 0.00000 1.62298 112. RY (20) C 2 0.00000 3.01850 113. RY (21) C 2 0.00000 2.88857 114. RY (22) C 2 0.00000 16.12932 115. RY ( 1) C 3 0.00605 1.36968 116. RY ( 2) C 3 0.00149 1.45010 117. RY ( 3) C 3 0.00105 0.42903 118. RY ( 4) C 3 0.00046 2.34428 119. RY ( 5) C 3 0.00045 2.15747 120. RY ( 6) C 3 0.00029 2.95343 121. RY ( 7) C 3 0.00010 2.23924 122. RY ( 8) C 3 0.00006 6.59530 123. RY ( 9) C 3 0.00004 2.04841 124. RY (10) C 3 0.00002 4.29103 125. RY (11) C 3 0.00002 0.99634 126. RY (12) C 3 0.00001 3.97929 127. RY (13) C 3 0.00001 4.40406 128. RY (14) C 3 0.00001 2.59659 129. RY (15) C 3 0.00000 1.47405 130. RY (16) C 3 0.00000 4.62747 131. RY (17) C 3 0.00000 1.97274 132. RY (18) C 3 0.00000 2.49201 133. RY (19) C 3 0.00000 4.28977 134. RY (20) C 3 0.00000 4.52445 135. RY (21) C 3 0.00000 2.18013 136. RY (22) C 3 0.00000 3.32125 137. RY ( 1) C 4 0.00574 1.39802 138. RY ( 2) C 4 0.00185 1.15054 139. RY ( 3) C 4 0.00130 0.56069 140. RY ( 4) C 4 0.00071 1.98038 141. RY ( 5) C 4 0.00045 2.03579 142. RY ( 6) C 4 0.00027 2.59087 143. RY ( 7) C 4 0.00018 3.95122 144. RY ( 8) C 4 0.00016 2.72685 145. RY ( 9) C 4 0.00010 1.77622 146. RY (10) C 4 0.00002 1.07233 147. RY (11) C 4 0.00002 3.25899 148. RY (12) C 4 0.00002 5.09484 149. RY (13) C 4 0.00001 2.42828 150. RY (14) C 4 0.00001 5.20116 151. RY (15) C 4 0.00000 1.26154 152. RY (16) C 4 0.00000 1.77607 153. RY (17) C 4 0.00000 2.86969 154. RY (18) C 4 0.00000 3.26874 155. RY (19) C 4 0.00000 1.86893 156. RY (20) C 4 0.00000 3.46686 157. RY (21) C 4 0.00000 5.33005 158. RY (22) C 4 0.00000 9.32640 159. RY ( 1) C 5 0.00782 1.26747 160. RY ( 2) C 5 0.00489 0.73641 161. RY ( 3) C 5 0.00135 1.83903 162. RY ( 4) C 5 0.00061 2.80415 163. RY ( 5) C 5 0.00052 2.36065 164. RY ( 6) C 5 0.00051 2.65341 165. RY ( 7) C 5 0.00048 3.38518 166. RY ( 8) C 5 0.00026 1.10508 167. RY ( 9) C 5 0.00018 2.61350 168. RY (10) C 5 0.00017 2.30516 169. RY (11) C 5 0.00009 1.95591 170. RY (12) C 5 0.00007 1.18748 171. RY (13) C 5 0.00004 2.56904 172. RY (14) C 5 0.00004 2.83547 173. RY (15) C 5 0.00002 2.31449 174. RY (16) C 5 0.00002 2.66529 175. RY (17) C 5 0.00001 1.65164 176. RY (18) C 5 0.00000 3.64476 177. RY (19) C 5 0.00000 3.18998 178. RY (20) C 5 0.00000 18.36967 179. RY (21) C 5 0.00000 3.10145 180. RY ( 1) C 6 0.00574 1.39802 181. RY ( 2) C 6 0.00185 1.15054 182. RY ( 3) C 6 0.00119 0.50447 183. RY ( 4) C 6 0.00071 1.98038 184. RY ( 5) C 6 0.00049 2.09381 185. RY ( 6) C 6 0.00027 2.59087 186. RY ( 7) C 6 0.00018 3.95122 187. RY ( 8) C 6 0.00016 2.72685 188. RY ( 9) C 6 0.00010 1.77622 189. RY (10) C 6 0.00002 1.07236 190. RY (11) C 6 0.00002 3.25899 191. RY (12) C 6 0.00002 5.09484 192. RY (13) C 6 0.00001 5.20115 193. RY (14) C 6 0.00001 2.42827 194. RY (15) C 6 0.00000 1.26050 195. RY (16) C 6 0.00000 1.77607 196. RY (17) C 6 0.00000 2.86952 197. RY (18) C 6 0.00000 3.26875 198. RY (19) C 6 0.00000 1.86868 199. RY (20) C 6 0.00000 9.32644 200. RY (21) C 6 0.00000 3.46687 201. RY (22) C 6 0.00000 5.33000 202. RY ( 1) H 7 0.00057 1.03766 203. RY ( 2) H 7 0.00020 2.62473 204. RY ( 3) H 7 0.00009 1.87107 205. RY ( 4) H 7 0.00006 2.23413 206. RY ( 5) H 7 0.00005 2.25546 207. RY ( 1) C 8 0.00782 1.26747 208. RY ( 2) C 8 0.00489 0.73641 209. RY ( 3) C 8 0.00135 1.83903 210. RY ( 4) C 8 0.00061 2.80415 211. RY ( 5) C 8 0.00052 2.36065 212. RY ( 6) C 8 0.00051 2.65341 213. RY ( 7) C 8 0.00048 3.38518 214. RY ( 8) C 8 0.00026 1.10508 215. RY ( 9) C 8 0.00018 2.61350 216. RY (10) C 8 0.00017 2.30516 217. RY (11) C 8 0.00009 1.95591 218. RY (12) C 8 0.00007 1.18748 219. RY (13) C 8 0.00004 2.56904 220. RY (14) C 8 0.00004 2.83547 221. RY (15) C 8 0.00002 2.31449 222. RY (16) C 8 0.00002 2.66529 223. RY (17) C 8 0.00000 3.64476 224. RY (18) C 8 0.00001 1.65164 225. RY (19) C 8 0.00000 3.10145 226. RY (20) C 8 0.00000 3.18998 227. RY (21) C 8 0.00000 18.36967 228. RY ( 1) C 9 0.00574 1.39802 229. RY ( 2) C 9 0.00185 1.15054 230. RY ( 3) C 9 0.00119 0.50447 231. RY ( 4) C 9 0.00071 1.98038 232. RY ( 5) C 9 0.00049 2.09381 233. RY ( 6) C 9 0.00027 2.59087 234. RY ( 7) C 9 0.00018 3.95122 235. RY ( 8) C 9 0.00016 2.72685 236. RY ( 9) C 9 0.00010 1.77622 237. RY (10) C 9 0.00002 3.25899 238. RY (11) C 9 0.00002 1.07236 239. RY (12) C 9 0.00002 5.09485 240. RY (13) C 9 0.00001 2.42827 241. RY (14) C 9 0.00001 5.20114 242. RY (15) C 9 0.00000 1.26050 243. RY (16) C 9 0.00000 1.77609 244. RY (17) C 9 0.00000 5.33018 245. RY (18) C 9 0.00000 3.26875 246. RY (19) C 9 0.00000 3.46680 247. RY (20) C 9 0.00000 2.86952 248. RY (21) C 9 0.00000 1.86868 249. RY (22) C 9 0.00000 9.32633 250. RY ( 1) C 10 0.00605 1.36968 251. RY ( 2) C 10 0.00149 1.45010 252. RY ( 3) C 10 0.00108 0.46785 253. RY ( 4) C 10 0.00045 2.15747 254. RY ( 5) C 10 0.00044 2.30427 255. RY ( 6) C 10 0.00029 2.95343 256. RY ( 7) C 10 0.00010 2.23924 257. RY ( 8) C 10 0.00006 6.59530 258. RY ( 9) C 10 0.00004 2.04841 259. RY (10) C 10 0.00002 4.29099 260. RY (11) C 10 0.00002 0.99783 261. RY (12) C 10 0.00001 3.97934 262. RY (13) C 10 0.00001 4.40407 263. RY (14) C 10 0.00001 2.59659 264. RY (15) C 10 0.00000 1.47412 265. RY (16) C 10 0.00000 4.28984 266. RY (17) C 10 0.00000 4.62742 267. RY (18) C 10 0.00000 2.18043 268. RY (19) C 10 0.00000 1.97196 269. RY (20) C 10 0.00000 2.49201 270. RY (21) C 10 0.00000 4.52440 271. RY (22) C 10 0.00000 3.32125 272. RY ( 1) C 11 0.00556 1.34497 273. RY ( 2) C 11 0.00144 1.46524 274. RY ( 3) C 11 0.00110 0.42069 275. RY ( 4) C 11 0.00057 2.07887 276. RY ( 5) C 11 0.00043 2.45400 277. RY ( 6) C 11 0.00036 2.08663 278. RY ( 7) C 11 0.00008 2.62072 279. RY ( 8) C 11 0.00006 1.78509 280. RY ( 9) C 11 0.00005 1.91248 281. RY (10) C 11 0.00002 2.04934 282. RY (11) C 11 0.00001 2.57279 283. RY (12) C 11 0.00001 5.54017 284. RY (13) C 11 0.00000 3.77403 285. RY (14) C 11 0.00000 0.61367 286. RY (15) C 11 0.00000 16.12929 287. RY (16) C 11 0.00000 2.07846 288. RY (17) C 11 0.00000 3.01850 289. RY (18) C 11 0.00000 2.81919 290. RY (19) C 11 0.00000 1.62298 291. RY (20) C 11 0.00000 2.88841 292. RY (21) C 11 0.00000 2.69030 293. RY (22) C 11 0.00000 2.98967 294. RY ( 1) C 12 0.00605 1.36968 295. RY ( 2) C 12 0.00149 1.45010 296. RY ( 3) C 12 0.00105 0.42903 297. RY ( 4) C 12 0.00046 2.34428 298. RY ( 5) C 12 0.00045 2.15747 299. RY ( 6) C 12 0.00029 2.95343 300. RY ( 7) C 12 0.00010 2.23924 301. RY ( 8) C 12 0.00006 6.59530 302. RY ( 9) C 12 0.00004 2.04842 303. RY (10) C 12 0.00002 4.29098 304. RY (11) C 12 0.00002 0.99634 305. RY (12) C 12 0.00001 3.97936 306. RY (13) C 12 0.00001 4.40407 307. RY (14) C 12 0.00001 2.59659 308. RY (15) C 12 0.00000 1.47405 309. RY (16) C 12 0.00000 4.28991 310. RY (17) C 12 0.00000 4.62736 311. RY (18) C 12 0.00000 2.18013 312. RY (19) C 12 0.00000 1.97274 313. RY (20) C 12 0.00000 2.49202 314. RY (21) C 12 0.00000 4.52438 315. RY (22) C 12 0.00000 3.32125 316. RY ( 1) C 13 0.00574 1.39802 317. RY ( 2) C 13 0.00185 1.15054 318. RY ( 3) C 13 0.00130 0.56069 319. RY ( 4) C 13 0.00071 1.98038 320. RY ( 5) C 13 0.00045 2.03579 321. RY ( 6) C 13 0.00027 2.59087 322. RY ( 7) C 13 0.00018 3.95122 323. RY ( 8) C 13 0.00016 2.72685 324. RY ( 9) C 13 0.00010 1.77622 325. RY (10) C 13 0.00002 3.25899 326. RY (11) C 13 0.00002 1.07233 327. RY (12) C 13 0.00002 5.09484 328. RY (13) C 13 0.00001 5.20113 329. RY (14) C 13 0.00001 2.42827 330. RY (15) C 13 0.00000 1.26154 331. RY (16) C 13 0.00000 1.77611 332. RY (17) C 13 0.00000 2.86969 333. RY (18) C 13 0.00000 3.26874 334. RY (19) C 13 0.00000 3.46679 335. RY (20) C 13 0.00000 5.33031 336. RY (21) C 13 0.00000 1.86893 337. RY (22) C 13 0.00000 9.32619 338. RY ( 1) H 14 0.00057 1.03766 339. RY ( 2) H 14 0.00020 2.62473 340. RY ( 3) H 14 0.00009 1.87107 341. RY ( 4) H 14 0.00006 2.23413 342. RY ( 5) H 14 0.00005 2.25546 343. RY ( 1) H 15 0.00083 1.17692 344. RY ( 2) H 15 0.00016 2.52974 345. RY ( 3) H 15 0.00008 1.84934 346. RY ( 4) H 15 0.00006 2.27601 347. RY ( 5) H 15 0.00002 2.22739 348. RY ( 1) H 16 0.00075 1.24725 349. RY ( 2) H 16 0.00015 2.38607 350. RY ( 3) H 16 0.00008 1.83562 351. RY ( 4) H 16 0.00006 2.28387 352. RY ( 5) H 16 0.00002 2.14868 353. RY ( 1) H 17 0.00083 1.17692 354. RY ( 2) H 17 0.00016 2.52974 355. RY ( 3) H 17 0.00008 1.84934 356. RY ( 4) H 17 0.00006 2.27601 357. RY ( 5) H 17 0.00002 2.22739 358. RY ( 1) H 18 0.00057 1.03766 359. RY ( 2) H 18 0.00020 2.62473 360. RY ( 3) H 18 0.00009 1.87107 361. RY ( 4) H 18 0.00006 2.23413 362. RY ( 5) H 18 0.00005 2.25546 363. RY ( 1) H 19 0.00057 1.03766 364. RY ( 2) H 19 0.00020 2.62473 365. RY ( 3) H 19 0.00009 1.87107 366. RY ( 4) H 19 0.00006 2.23413 367. RY ( 5) H 19 0.00005 2.25546 368. RY ( 1) H 20 0.00083 1.17692 369. RY ( 2) H 20 0.00016 2.52974 370. RY ( 3) H 20 0.00008 1.84934 371. RY ( 4) H 20 0.00006 2.27601 372. RY ( 5) H 20 0.00002 2.22739 373. RY ( 1) H 21 0.00075 1.24725 374. RY ( 2) H 21 0.00015 2.38607 375. RY ( 3) H 21 0.00008 1.83562 376. RY ( 4) H 21 0.00006 2.28387 377. RY ( 5) H 21 0.00002 2.14868 378. RY ( 1) H 22 0.00083 1.17692 379. RY ( 2) H 22 0.00016 2.52974 380. RY ( 3) H 22 0.00008 1.84934 381. RY ( 4) H 22 0.00006 2.27601 382. RY ( 5) H 22 0.00002 2.22739 ------------------------------- Total Lewis 79.43734 ( 96.8748%) Valence non-Lewis 2.41508 ( 2.9452%) Rydberg non-Lewis 0.14758 ( 0.1800%) ------------------------------- Total unit 1 82.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE BOND S 1 2 D 1 6 S 1 22 D 2 3 S 2 21 S 3 4 S 3 20 D 4 5 S 4 19 S 5 6 S 5 8 S 6 7 S 8 9 D 8 13 D 9 10 S 9 18 S 10 11 S 10 17 D 11 12 S 11 16 S 12 13 S 12 15 S 13 14 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 6178005 words of 99544724 available 156 candidate reference structure(s) calculated by SR LEWIS NRT is currently configured to handle 20 reference structures, which is insufficient for the present calculation. Increase this number to at least 76 using the NRTREF keyword in the $NBO keylist. Reducing rho* threshold to 0.41 above minimum (rhomin=2.56266) Initial loops searched 156 bonding pattern(s); 4 were retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Delocalization list threshold set to 1.00 kcal/mol for reference 2 Delocalization list threshold set to 1.00 kcal/mol for reference 3 Delocalization list threshold set to 1.00 kcal/mol for reference 4 Reference 1: rho*=2.56266, f(w)=0.97388 converged after 47 iterations Reference 2: rho*=2.56266, f(w)=0.97388 converged after 47 iterations Reference 3: rho*=2.56266, f(w)=0.97388 converged after 47 iterations Reference 4: rho*=2.56266, f(w)=0.97388 converged after 47 iterations Multi-ref( 4): D(W)=0.03320, F(W)=0.38195 converged after 214 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 0.25000 2.56266 0.06018 0.97388 0.98352 0.98352 2 0.25000 2.56266 0.06018 0.97388 0.98352 0.98352 3 0.25000 2.56266 0.06018 0.97388 0.98352 0.98352 4 0.25001 2.56266 0.06018 0.97388 0.98352 0.98352 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 2. C 1 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3. C 0 2 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 4. C 0 0 1 0 2 0 0 0 0 0 0 0 0 0 0 0 0 5. C 0 0 0 2 0 1 0 1 0 0 0 0 0 0 0 0 0 6. C 2 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 7. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 8. C 0 0 0 0 1 0 0 0 2 0 0 0 1 0 0 0 0 9. C 0 0 0 0 0 0 0 2 0 1 0 0 0 0 0 0 0 10. C 0 0 0 0 0 0 0 0 1 0 2 0 0 0 0 0 1 11. C 0 0 0 0 0 0 0 0 0 2 0 1 0 0 0 1 0 12. C 0 0 0 0 0 0 0 0 0 0 1 0 2 0 1 0 0 13. C 0 0 0 0 0 0 0 1 0 0 0 2 0 1 0 0 0 14. H 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 15. H 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 16. H 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 17. H 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 18. H 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 19. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 20. H 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21. H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 22. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom 18 19 20 21 22 ---- --- --- --- --- --- 1. C 0 0 0 0 1 2. C 0 0 0 1 0 3. C 0 0 1 0 0 4. C 0 1 0 0 0 5. C 0 0 0 0 0 6. C 0 0 0 0 0 7. H 0 0 0 0 0 8. C 0 0 0 0 0 9. C 1 0 0 0 0 10. C 0 0 0 0 0 11. C 0 0 0 0 0 12. C 0 0 0 0 0 13. C 0 0 0 0 0 14. H 0 0 0 0 0 15. H 0 0 0 0 0 16. H 0 0 0 0 0 17. H 0 0 0 0 0 18. H 0 0 0 0 0 19. H 0 0 0 0 0 20. H 0 0 0 0 0 21. H 0 0 0 0 0 22. H 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 16.76 2* 16.76 ( C 8- C 9), C 8- C 13, C 9- C 10, ( C 10- C 11), C 11- C 12, ( C 12- C 13) 3* 16.76 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6 4* 16.76 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 8- C 9), C 8- C 13, C 9- C 10, ( C 10- C 11), C 11- C 12, ( C 12- C 13) 5 0.45 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3 6 0.45 ( C 1- C 6), ( C 4- C 5), C 5- C 6, C 1 7 0.45 ( C 8- C 9), C 8- C 13, ( C 12- C 13), C 12 8 0.45 ( C 10- C 11), C 11- C 12, ( C 12- C 13), C 10 9 0.45 C 1- C 2, ( C 1- C 6), ( C 2- C 3), ( C 8- C 9), C 8- C 13, C 9- C 10, ( C 10- C 11), C 11- C 12, ( C 12- C 13), C 3 10 0.45 ( C 1- C 6), ( C 4- C 5), C 5- C 6, ( C 8- C 9), C 8- C 13, C 9- C 10, ( C 10- C 11), C 11- C 12, ( C 12- C 13), C 1 11 0.45 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 8- C 9), C 8- C 13, ( C 12- C 13), C 12 12 0.45 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 10- C 11), C 11- C 12, ( C 12- C 13), C 10 13 0.40 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5 14 0.40 ( C 8- C 9), C 9- C 10, ( C 10- C 11), C 8 15 0.40 ( C 2- C 3), C 3- C 4, ( C 4- C 5), ( C 8- C 9), C 8- C 13, C 9- C 10, ( C 10- C 11), C 11- C 12, ( C 12- C 13), C 5 16 0.40 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 8- C 9), C 9- C 10, ( C 10- C 11), C 8 17 0.32 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 2 18 0.32 ( C 8- C 9), C 9- C 10, ( C 10- C 11), C 11 19 0.32 ( C 2- C 3), C 3- C 4, ( C 4- C 5), ( C 8- C 9), C 8- C 13, C 9- C 10, ( C 10- C 11), C 11- C 12, ( C 12- C 13), C 2 20 0.32 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 8- C 9), C 9- C 10, ( C 10- C 11), C 11 21 0.27 ( C 1- C 6), ( C 4- C 5), C 5- C 6, C 4 22 0.27 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 6 23 0.27 ( C 10- C 11), C 11- C 12, ( C 12- C 13), C 13 24 0.27 ( C 8- C 9), C 8- C 13, ( C 12- C 13), C 9 25 0.27 ( C 1- C 6), ( C 4- C 5), C 5- C 6, ( C 8- C 9), C 8- C 13, C 9- C 10, ( C 10- C 11), C 11- C 12, ( C 12- C 13), C 4 26 0.27 C 1- C 2, ( C 1- C 6), ( C 2- C 3), ( C 8- C 9), C 8- C 13, C 9- C 10, ( C 10- C 11), C 11- C 12, ( C 12- C 13), C 6 27 0.27 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 10- C 11), C 11- C 12, ( C 12- C 13), C 13 28 0.27 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 8- C 9), C 8- C 13, ( C 12- C 13), C 9 29 0.12 C 4- C 5, ( C 4- H 19), ( C 5- C 6), C 6 30 0.12 ( C 4- C 5), C 5- C 6, ( C 6- H 7), C 4 31 0.12 C 8- C 9, ( C 8- C 13), ( C 9- H 18), C 13 32 0.12 ( C 8- C 9), C 8- C 13, ( C 13- H 14), C 9 33 0.12 C 4- C 5, ( C 4- H 19), ( C 5- C 6), ( C 8- C 9), C 8- C 13, C 9- C 10, ( C 10- C 11), C 11- C 12, ( C 12- C 13), C 6 34 0.12 ( C 4- C 5), C 5- C 6, ( C 6- H 7), ( C 8- C 9), C 8- C 13, C 9- C 10, ( C 10- C 11), C 11- C 12, ( C 12- C 13), C 4 35 0.12 C 9- C 10, ( C 9- H 18), ( C 10- C 11), C 11- C 12, ( C 12- C 13), C 13 36 0.12 ( C 8- C 9), ( C 8- C 9), C 8- C 13, C 8- C 13, C 9- C 10, ( C 10- C 11), C 11- C 12, ( C 12- C 13), ( C 13- H 14), C 9 37 0.12 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- H 19), C 6 38 0.12 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), ( C 4- C 5), C 5- C 6, C 5- C 6, ( C 6- H 7), C 4 39 0.12 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, C 8- C 9, ( C 8- C 13), ( C 9- H 18), C 13 40 0.12 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 8- C 9), C 8- C 13, ( C 13- H 14), C 9 41 0.12 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- H 19), ( C 8- C 9), C 8- C 13, C 9- C 10, ( C 10- C 11), C 11- C 12, ( C 12- C 13), C 6 42 0.12 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), ( C 4- C 5), C 5- C 6, C 5- C 6, ( C 6- H 7), ( C 8- C 9), C 8- C 13, C 9- C 10, ( C 10- C 11), C 11- C 12, ( C 12- C 13), C 4 43 0.12 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, C 9- C 10, ( C 9- H 18), ( C 10- C 11), C 11- C 12, ( C 12- C 13), C 13 44 0.12 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 8- C 9), ( C 8- C 9), C 8- C 13, C 8- C 13, C 9- C 10, ( C 10- C 11), C 11- C 12, ( C 12- C 13), ( C 13- H 14), C 9 45 0.12 ( C 4- C 5), C 5- C 8, ( C 8- C 9), C 9 46 0.12 ( C 4- C 5), C 5- C 8, ( C 8- C 9), C 4 47 0.12 ( C 4- C 5), C 5- C 8, ( C 8- C 9), C 9- C 10, ( C 10- C 11), C 11- C 12, ( C 12- C 13), C 13 48 0.12 ( C 4- C 5), C 5- C 8, ( C 8- C 9), C 9- C 10, ( C 10- C 11), C 11- C 12, ( C 12- C 13), C 4 49 0.12 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 8, ( C 8- C 9), C 9 50 0.12 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 8, ( C 8- C 9), C 6 51 0.12 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 8, ( C 8- C 9), C 9- C 10, ( C 10- C 11), C 11- C 12, ( C 12- C 13), C 13 52 0.12 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 8, ( C 8- C 9), C 9- C 10, ( C 10- C 11), C 11- C 12, ( C 12- C 13), C 6 53 0.11 C 1- C 6, ( C 1- H 22), ( C 5- C 6), C 5 54 0.11 C 3- C 4, ( C 3- H 20), ( C 4- C 5), C 5 55 0.11 ( C 8- C 9), C 9- C 10, ( C 10- H 17), C 8 56 0.11 ( C 8- C 13), C 12- C 13, ( C 12- H 15), C 8 57 0.11 C 1- C 6, ( C 1- H 22), ( C 5- C 6), ( C 8- C 9), C 8- C 13, C 9- C 10, ( C 10- C 11), C 11- C 12, ( C 12- C 13), C 5 58 0.11 C 3- C 4, ( C 3- H 20), ( C 4- C 5), ( C 8- C 9), C 8- C 13, C 9- C 10, ( C 10- C 11), C 11- C 12, ( C 12- C 13), C 5 59 0.11 ( C 8- C 9), ( C 8- C 9), C 8- C 13, C 9- C 10, C 9- C 10, ( C 10- C 11), ( C 10- H 17), C 11- C 12, ( C 12- C 13), C 8 60 0.11 ( C 8- C 9), C 9- C 10, ( C 10- C 11), C 11- C 12, ( C 12- H 15), C 8 61 0.11 C 1- C 2, ( C 1- H 22), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5 62 0.11 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, C 3- C 4, ( C 3- H 20), ( C 4- C 5), ( C 4- C 5), C 5- C 6, C 5 63 0.11 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 8- C 9), C 9- C 10, ( C 10- H 17), C 8 64 0.11 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 8- C 13), C 12- C 13, ( C 12- H 15), C 8 65 0.11 C 1- C 2, ( C 1- H 22), ( C 2- C 3), C 3- C 4, ( C 4- C 5), ( C 8- C 9), C 8- C 13, C 9- C 10, ( C 10- C 11), C 11- C 12, ( C 12- C 13), C 5 66 0.11 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, C 3- C 4, ( C 3- H 20), ( C 4- C 5), ( C 4- C 5), C 5- C 6, ( C 8- C 9), C 8- C 13, C 9- C 10, ( C 10- C 11), C 11- C 12, ( C 12- C 13), C 5 67 0.11 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 8- C 9), ( C 8- C 9), C 8- C 13, C 9- C 10, C 9- C 10, ( C 10- C 11), ( C 10- H 17), C 11- C 12, ( C 12- C 13), C 8 68 0.11 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 8- C 9), C 9- C 10, ( C 10- C 11), C 11- C 12, ( C 12- H 15), C 8 69 0.10 C 1- C 2, ( C 1- C 6), ( C 2- H 21), C 6 70 0.10 C 2- C 3, ( C 2- H 21), ( C 3- C 4), C 4 71 0.10 ( C 9- C 10), C 10- C 11, ( C 11- H 16), C 9 72 0.10 C 11- C 12, ( C 11- H 16), ( C 12- C 13), C 13 73 0.10 C 1- C 2, ( C 1- C 6), ( C 2- H 21), ( C 8- C 9), C 8- C 13, C 9- C 10, ( C 10- C 11), C 11- C 12, ( C 12- C 13), C 6 74 0.10 C 2- C 3, ( C 2- H 21), ( C 3- C 4), ( C 8- C 9), C 8- C 13, C 9- C 10, ( C 10- C 11), C 11- C 12, ( C 12- C 13), C 4 75 0.10 ( C 8- C 9), C 8- C 13, C 11- C 12, ( C 11- H 16), ( C 12- C 13), C 9 76 0.10 ( C 8- C 9), C 8- C 13, C 9- C 10, ( C 10- C 11), C 11- C 12, C 11- C 12, ( C 11- H 16), ( C 12- C 13), ( C 12- C 13), C 13 77 0.10 C 1- C 2, C 1- C 2, ( C 1- C 6), ( C 1- C 6), ( C 2- C 3), ( C 2- H 21), C 3- C 4, ( C 4- C 5), C 5- C 6, C 6 78 0.10 C 1- C 2, ( C 1- C 6), ( C 2- H 21), ( C 4- C 5), C 5- C 6, C 4 79 0.10 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 9- C 10), C 10- C 11, ( C 11- H 16), C 9 80 0.10 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, C 11- C 12, ( C 11- H 16), ( C 12- C 13), C 13 81 0.10 C 1- C 2, C 1- C 2, ( C 1- C 6), ( C 1- C 6), ( C 2- C 3), ( C 2- H 21), C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 8- C 9), C 8- C 13, C 9- C 10, ( C 10- C 11), C 11- C 12, ( C 12- C 13), C 6 82 0.10 C 1- C 2, ( C 1- C 6), ( C 2- H 21), ( C 4- C 5), C 5- C 6, ( C 8- C 9), C 8- C 13, C 9- C 10, ( C 10- C 11), C 11- C 12, ( C 12- C 13), C 4 83 0.10 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 8- C 9), C 8- C 13, C 11- C 12, ( C 11- H 16), ( C 12- C 13), C 9 84 0.10 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 8- C 9), C 8- C 13, C 9- C 10, ( C 10- C 11), C 11- C 12, C 11- C 12, ( C 11- H 16), ( C 12- C 13), ( C 12- C 13), C 13 85-436 18.01 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0217 1.4866 0.0000 0.0000 0.0000 1.4872 0.0000 0.0000 0.0000 c --- 1.4643 0.0000 0.0000 0.0000 1.4630 0.0000 0.0000 0.0000 i --- 0.0224 0.0000 0.0000 0.0000 0.0242 0.0000 0.0000 0.0000 2. C t 1.4866 0.0219 1.4866 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 1.4643 --- 1.4643 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0224 --- 0.0224 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 1.4866 0.0217 1.4872 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 1.4643 --- 1.4630 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0224 --- 0.0242 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 1.4872 0.0288 1.4707 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 1.4630 --- 1.4353 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0242 --- 0.0355 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 1.4707 0.0369 1.4707 0.0000 0.9855 0.0000 c 0.0000 0.0000 0.0000 1.4353 --- 1.4353 0.0000 0.9667 0.0000 i 0.0000 0.0000 0.0000 0.0355 --- 0.0355 0.0000 0.0188 0.0000 6. C t 1.4872 0.0000 0.0000 0.0000 1.4707 0.0288 0.9832 0.0000 0.0000 c 1.4630 0.0000 0.0000 0.0000 1.4353 --- 0.7667 0.0000 0.0000 i 0.0242 0.0000 0.0000 0.0000 0.0355 --- 0.2165 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9832 0.0083 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7667 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2165 --- 0.0000 0.0000 8. C t 0.0000 0.0000 0.0000 0.0000 0.9855 0.0000 0.0000 0.0369 1.4707 c 0.0000 0.0000 0.0000 0.0000 0.9667 0.0000 0.0000 --- 1.4353 i 0.0000 0.0000 0.0000 0.0000 0.0188 0.0000 0.0000 --- 0.0355 9. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4707 0.0288 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4353 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0355 --- 10. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4872 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4630 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0242 11. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4707 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4353 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0355 0.0000 14. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9832 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7667 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2165 19. H t 0.0000 0.0000 0.0000 0.9832 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7667 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2165 0.0000 0.0000 0.0000 0.0000 0.0000 20. H t 0.0000 0.0000 0.9835 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7720 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2115 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. H t 0.0000 0.9838 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7731 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2107 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. H t 0.9835 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7720 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2115 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 14 15 16 17 18 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. C t 0.0000 0.0000 0.0000 1.4707 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 1.4353 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0355 0.0000 0.0000 0.0000 0.0000 0.0000 9. C t 1.4872 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9832 c 1.4630 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7667 i 0.0242 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2165 10. C t 0.0217 1.4866 0.0000 0.0000 0.0000 0.0000 0.0000 0.9835 0.0000 c --- 1.4643 0.0000 0.0000 0.0000 0.0000 0.0000 0.7720 0.0000 i --- 0.0224 0.0000 0.0000 0.0000 0.0000 0.0000 0.2115 0.0000 11. C t 1.4866 0.0219 1.4866 0.0000 0.0000 0.0000 0.9838 0.0000 0.0000 c 1.4643 --- 1.4643 0.0000 0.0000 0.0000 0.7731 0.0000 0.0000 i 0.0224 --- 0.0224 0.0000 0.0000 0.0000 0.2107 0.0000 0.0000 12. C t 0.0000 1.4866 0.0217 1.4872 0.0000 0.9835 0.0000 0.0000 0.0000 c 0.0000 1.4643 --- 1.4630 0.0000 0.7720 0.0000 0.0000 0.0000 i 0.0000 0.0224 --- 0.0242 0.0000 0.2115 0.0000 0.0000 0.0000 13. C t 0.0000 0.0000 1.4872 0.0288 0.9832 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 1.4630 --- 0.7667 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0242 --- 0.2165 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.0000 0.9832 0.0083 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7667 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2165 --- 0.0000 0.0000 0.0000 0.0000 15. H t 0.0000 0.0000 0.9835 0.0000 0.0000 0.0082 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7720 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2115 0.0000 0.0000 --- 0.0000 0.0000 0.0000 16. H t 0.0000 0.9838 0.0000 0.0000 0.0000 0.0000 0.0082 0.0000 0.0000 c 0.0000 0.7731 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.2107 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 17. H t 0.9835 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0082 0.0000 c 0.7720 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.2115 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 18. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0083 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 19. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 19 20 21 22 ---- ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.9835 c 0.0000 0.0000 0.0000 0.7720 i 0.0000 0.0000 0.0000 0.2115 2. C t 0.0000 0.0000 0.9838 0.0000 c 0.0000 0.0000 0.7731 0.0000 i 0.0000 0.0000 0.2107 0.0000 3. C t 0.0000 0.9835 0.0000 0.0000 c 0.0000 0.7720 0.0000 0.0000 i 0.0000 0.2115 0.0000 0.0000 4. C t 0.9832 0.0000 0.0000 0.0000 c 0.7667 0.0000 0.0000 0.0000 i 0.2165 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 8. C t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 9. C t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 10. C t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 11. C t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 12. C t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 13. C t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 15. H t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 16. H t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 17. H t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 18. H t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 19. H t 0.0083 0.0000 0.0000 0.0000 c --- 0.0000 0.0000 0.0000 i --- 0.0000 0.0000 0.0000 20. H t 0.0000 0.0082 0.0000 0.0000 c 0.0000 --- 0.0000 0.0000 i 0.0000 --- 0.0000 0.0000 21. H t 0.0000 0.0000 0.0082 0.0000 c 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 --- 0.0000 22. H t 0.0000 0.0000 0.0000 0.0082 c 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9574 3.6992 0.2581 2. C 3.9570 3.7016 0.2554 3. C 3.9574 3.6992 0.2581 4. C 3.9411 3.6649 0.2762 5. C 3.9269 3.8372 0.0897 6. C 3.9411 3.6649 0.2762 7. H 0.9832 0.7667 0.2165 8. C 3.9269 3.8372 0.0897 9. C 3.9411 3.6649 0.2762 10. C 3.9574 3.6992 0.2581 11. C 3.9570 3.7016 0.2554 12. C 3.9574 3.6992 0.2581 13. C 3.9411 3.6649 0.2762 14. H 0.9832 0.7667 0.2165 15. H 0.9835 0.7720 0.2115 16. H 0.9838 0.7731 0.2107 17. H 0.9835 0.7720 0.2115 18. H 0.9832 0.7667 0.2165 19. H 0.9832 0.7667 0.2165 20. H 0.9835 0.7720 0.2115 21. H 0.9838 0.7731 0.2107 22. H 0.9835 0.7720 0.2115 $NRTSTR STR ! Wgt = 16.76% BOND S 1 2 D 1 6 S 1 22 D 2 3 S 2 21 S 3 4 S 3 20 D 4 5 S 4 19 S 5 6 S 5 8 S 6 7 D 8 9 S 8 13 S 9 10 S 9 18 D 10 11 S 10 17 S 11 12 S 11 16 D 12 13 S 12 15 S 13 14 END END STR ! Wgt = 16.76% BOND S 1 2 D 1 6 S 1 22 D 2 3 S 2 21 S 3 4 S 3 20 D 4 5 S 4 19 S 5 6 S 5 8 S 6 7 S 8 9 D 8 13 D 9 10 S 9 18 S 10 11 S 10 17 D 11 12 S 11 16 S 12 13 S 12 15 S 13 14 END END STR ! Wgt = 16.76% BOND D 1 2 S 1 6 S 1 22 S 2 3 S 2 21 D 3 4 S 3 20 S 4 5 S 4 19 D 5 6 S 5 8 S 6 7 D 8 9 S 8 13 S 9 10 S 9 18 D 10 11 S 10 17 S 11 12 S 11 16 D 12 13 S 12 15 S 13 14 END END STR ! Wgt = 16.76% BOND D 1 2 S 1 6 S 1 22 S 2 3 S 2 21 D 3 4 S 3 20 S 4 5 S 4 19 D 5 6 S 5 8 S 6 7 S 8 9 D 8 13 D 9 10 S 9 18 S 10 11 S 10 17 D 11 12 S 11 16 S 12 13 S 12 15 S 13 14 END END $END Maximum scratch memory used by NBO was 6392704 words Maximum scratch memory used by G09NBO was 816226 words Read Unf file /scratch/webmo-13362/125025/Gau-22282.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title Biphenyl (90 ° Dihedral) NAtoms= 22 NBasis= 384 NBsUse= 384 ICharg= 0 Multip= 1 NE= 82 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 22 LenBuf= 4000 N= 22 0 0 0 0 Recovered energy= -463.227799999 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-1\SP\RM062X\6-311+G(2d,p)\C12H10\ZDANOVSKAIA\31-May -2017\0\\#N M062X/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom=Co nnectivity\\Biphenyl (90 ° Dihedral)\\0,1\C\C,1,1.388510229\C,2,1.388 510229,1,119.7469348\C,3,1.388736015,2,120.1180336,1,0.,0\C,4,1.393314 739,3,120.4904756,2,0.,0\C,1,1.388736015,2,120.1180336,3,0.,0\H,6,1.08 3754521,1,120.3339998,2,180.,0\C,5,1.489398,6,120.4819765,1,180.,0\C,8 ,1.393314739,5,120.4819765,6,-90.,0\C,9,1.388736015,8,120.4904756,5,18 0.,0\C,10,1.388510229,9,120.1180336,8,0.,0\C,11,1.388510229,10,119.746 9348,9,0.,0\C,12,1.388736015,11,120.1180336,10,0.,0\H,13,1.083754521,1 2,120.3339998,11,180.,0\H,12,1.082906488,11,120.0793404,10,180.,0\H,11 ,1.082648,10,120.1265326,9,180.,0\H,10,1.082906488,9,119.802626,8,180. ,0\H,9,1.083754521,8,119.1755246,5,0.,0\H,4,1.083754521,5,119.1755246, 6,180.,0\H,3,1.082906488,4,119.802626,5,180.,0\H,2,1.082648,1,120.1265 326,6,180.,0\H,1,1.082906488,2,120.0793404,3,180.,0\\Version=EM64L-G09 RevD.01\State=1-A1\HF=-463.2278\RMSD=7.989e-09\Dipole=0.,0.,0.\Quadrup ole=2.3464589,-1.8858343,-0.4606246,0.,-2.4559938,0.\PG=D02D [C2(H1C1C 1.C1C1H1),2SGD(C4H4)]\\@ A BIRD IN THE HAND IS SAFER THAN ONE OVERHEAD. -- NEWTON'S SEVENTH LAW Job cpu time: 0 days 0 hours 21 minutes 20.6 seconds. File lengths (MBytes): RWF= 79 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Wed May 31 17:53:14 2017.