Entering Link 1 = C:\G03W\l1.exe PID= 3400. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under 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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 25-Mar-2011 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\ch1508\Computational\Mod3\Part3\DAB_Endo_DFT_MOs.chk ------------------------------------------------------- # rb3lyp/6-31g geom=connectivity pop=(nbo,full) gfprint ------------------------------------------------------- 1/38=1,57=2/1; 2/17=6,18=5,40=1/2; 3/5=1,6=6,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/7=1/1; 5/5=2,32=1,38=5/2; 6/7=3,28=1/1,7; 99/5=1,9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.30869 1.36965 0.29939 C -1.30877 -1.36967 0.29933 C -0.92261 -0.70225 1.46494 C -0.92257 0.70216 1.46497 H -1.152 2.44291 0.22851 H -1.15212 -2.44294 0.22841 H -0.42183 -1.2425 2.26189 H -0.42177 1.24235 2.26194 C -2.40289 0.78149 -0.57579 H -2.33131 1.17508 -1.59534 H -3.36301 1.1425 -0.18171 C -2.40291 -0.78142 -0.57585 H -3.36306 -1.14243 -0.18184 H -2.3313 -1.17492 -1.59543 O 2.09168 0.00001 0.37705 C 1.50288 1.16523 -0.2166 C 1.5029 -1.16522 -0.21661 C 0.38044 0.70152 -1.05649 O 1.92676 2.28793 0.01566 C 0.38046 -0.70153 -1.0565 O 1.92679 -2.28791 0.01565 H -0.00742 1.33669 -1.83902 H -0.00739 -1.3367 -1.83904 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.308693 1.369646 0.299390 2 6 0 -1.308766 -1.369668 0.299335 3 6 0 -0.922608 -0.702249 1.464936 4 6 0 -0.922572 0.702160 1.464967 5 1 0 -1.151999 2.442914 0.228508 6 1 0 -1.152122 -2.442939 0.228405 7 1 0 -0.421835 -1.242501 2.261888 8 1 0 -0.421770 1.242350 2.261942 9 6 0 -2.402893 0.781490 -0.575792 10 1 0 -2.331315 1.175079 -1.595342 11 1 0 -3.363010 1.142495 -0.181713 12 6 0 -2.402913 -0.781417 -0.575850 13 1 0 -3.363056 -1.142429 -0.181839 14 1 0 -2.331302 -1.174923 -1.595427 15 8 0 2.091679 0.000010 0.377053 16 6 0 1.502884 1.165225 -0.216601 17 6 0 1.502900 -1.165218 -0.216607 18 6 0 0.380439 0.701524 -1.056488 19 8 0 1.926758 2.287927 0.015657 20 6 0 0.380459 -0.701530 -1.056501 21 8 0 1.926789 -2.287913 0.015653 22 1 0 -0.007420 1.336692 -1.839023 23 1 0 -0.007387 -1.336701 -1.839038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.739313 0.000000 3 C 2.408383 1.397567 0.000000 4 C 1.397568 2.408384 1.404409 0.000000 5 H 1.086960 3.816461 3.387245 2.147485 0.000000 6 H 3.816458 1.086959 2.147484 3.387244 4.885853 7 H 3.385443 2.157414 1.085255 2.160446 4.272009 8 H 2.157417 3.385443 2.160445 1.085255 2.471728 9 C 1.519587 2.567185 2.925287 2.522368 2.229791 10 H 2.161856 3.333338 3.856698 3.402014 2.514881 11 H 2.122092 3.280592 3.474205 2.976774 2.597680 12 C 2.567184 1.519587 2.522376 2.925294 3.550788 13 H 3.280626 2.122092 2.976813 3.474254 4.232239 14 H 3.333300 2.161857 3.402009 3.856679 4.219744 15 O 3.666669 3.666754 3.280637 3.280591 4.063409 16 C 2.865833 3.820634 3.492569 2.987463 2.979767 17 C 3.820581 2.865913 2.987476 3.492521 4.501692 18 C 2.266706 2.996916 3.166400 2.838234 2.651795 19 O 3.375187 4.891532 4.377265 3.568450 3.089994 20 C 2.996906 2.266756 2.838245 3.166392 3.726555 21 O 4.891481 3.375273 3.568447 4.377203 5.648448 22 H 2.503439 3.686524 3.988859 3.486614 2.609305 23 H 3.686541 2.503460 3.486603 3.988855 4.457620 6 7 8 9 10 6 H 0.000000 7 H 2.471725 0.000000 8 H 4.272007 2.484851 0.000000 9 C 3.550789 4.009185 3.491415 0.000000 10 H 4.219787 4.936500 4.304594 1.095225 0.000000 11 H 4.232205 4.506651 3.825220 1.098839 1.750373 12 C 2.229789 3.491422 4.009193 1.562907 2.207344 13 H 2.597664 3.825258 4.506706 2.185995 2.904018 14 H 2.514894 4.304592 4.936478 2.207336 2.350002 15 O 4.063538 3.378489 3.378408 4.660451 4.983373 16 C 4.501770 3.955325 3.139015 3.940985 4.074568 17 C 2.979890 3.139031 3.955243 4.378802 4.698840 18 C 3.726573 3.928677 3.456590 2.825668 2.805035 19 O 5.648527 4.798475 3.413885 4.622233 4.686676 20 C 2.651848 3.456593 3.928653 3.190217 3.341516 21 O 3.090144 3.413868 4.798365 5.340149 5.720058 22 H 4.457602 4.862247 4.122924 2.764470 2.342218 23 H 2.609310 4.122891 4.862227 3.438164 3.430607 11 12 13 14 15 11 H 0.000000 12 C 2.185994 0.000000 13 H 2.284924 1.098839 0.000000 14 H 2.904038 1.095222 1.750372 0.000000 15 O 5.600993 4.660473 5.601041 4.983363 0.000000 16 C 4.866072 4.378781 5.385522 4.698769 1.434166 17 C 5.385521 3.941032 4.866133 4.074597 1.434172 18 C 3.869508 3.190169 4.263675 3.341414 2.339980 19 O 5.415959 5.340113 6.307811 5.719965 2.322148 20 C 4.263713 2.825698 3.869539 2.805030 2.339981 21 O 6.307823 4.622308 5.416050 4.686754 2.322152 22 H 3.747582 3.438078 4.489164 3.430449 3.332256 23 H 4.489248 2.764512 3.747607 2.342242 3.332257 16 17 18 19 20 16 C 0.000000 17 C 2.330443 0.000000 18 C 1.476588 2.334533 0.000000 19 O 1.222323 3.486806 2.461153 0.000000 20 C 2.334533 1.476584 1.403055 3.532339 0.000000 21 O 3.486804 1.222322 3.532340 4.575841 2.461150 22 H 2.223212 3.342582 1.079923 2.843542 2.217463 23 H 3.342582 2.223208 2.217466 4.507631 1.079921 21 22 23 21 O 0.000000 22 H 4.507633 0.000000 23 H 2.843540 2.673393 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.308693 1.369646 0.299390 2 6 0 -1.308766 -1.369668 0.299335 3 6 0 -0.922608 -0.702249 1.464936 4 6 0 -0.922572 0.702160 1.464967 5 1 0 -1.151999 2.442914 0.228508 6 1 0 -1.152122 -2.442939 0.228405 7 1 0 -0.421835 -1.242501 2.261888 8 1 0 -0.421770 1.242350 2.261942 9 6 0 -2.402893 0.781490 -0.575792 10 1 0 -2.331315 1.175079 -1.595342 11 1 0 -3.363010 1.142495 -0.181713 12 6 0 -2.402913 -0.781417 -0.575850 13 1 0 -3.363056 -1.142429 -0.181839 14 1 0 -2.331302 -1.174923 -1.595427 15 8 0 2.091679 0.000010 0.377053 16 6 0 1.502884 1.165225 -0.216601 17 6 0 1.502900 -1.165218 -0.216607 18 6 0 0.380439 0.701524 -1.056488 19 8 0 1.926758 2.287927 0.015657 20 6 0 0.380459 -0.701530 -1.056501 21 8 0 1.926789 -2.287913 0.015653 22 1 0 -0.007420 1.336692 -1.839023 23 1 0 -0.007387 -1.336701 -1.839038 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1986513 0.8474298 0.6398962 Standard basis: 6-31G (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -2.473071553986 2.588255118369 0.565765410998 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -2.473071553986 2.588255118369 0.565765410998 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -2.473071553986 2.588255118369 0.565765410998 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 4 S 6 bf 10 - 10 -2.473209688895 -2.588296719153 0.565661079218 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 5 SP 3 bf 11 - 14 -2.473209688895 -2.588296719153 0.565661079218 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 6 SP 1 bf 15 - 18 -2.473209688895 -2.588296719153 0.565661079218 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 7 S 6 bf 19 - 19 -1.743475767217 -1.327058744736 2.768328601020 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 8 SP 3 bf 20 - 23 -1.743475767217 -1.327058744736 2.768328601020 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 9 SP 1 bf 24 - 27 -1.743475767217 -1.327058744736 2.768328601020 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 10 S 6 bf 28 - 28 -1.743407890342 1.326889853148 2.768385746338 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 11 SP 3 bf 29 - 32 -1.743407890342 1.326889853148 2.768385746338 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 12 SP 1 bf 33 - 36 -1.743407890342 1.326889853148 2.768385746338 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom H5 Shell 13 S 3 bf 37 - 37 -2.176961788301 4.616438765150 0.431818428989 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 14 S 1 bf 38 - 38 -2.176961788301 4.616438765150 0.431818428989 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 15 S 3 bf 39 - 39 -2.177195105524 -4.616485788982 0.431623465943 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 16 S 1 bf 40 - 40 -2.177195105524 -4.616485788982 0.431623465943 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 17 S 3 bf 41 - 41 -0.797152375789 -2.347987275165 4.274349131572 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 18 S 1 bf 42 - 42 -0.797152375789 -2.347987275165 4.274349131572 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 19 S 3 bf 43 - 43 -0.797030170894 2.347701316532 4.274451498036 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 20 S 1 bf 44 - 44 -0.797030170894 2.347701316532 4.274451498036 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 21 S 6 bf 45 - 45 -4.540810096719 1.476802297583 -1.088089680024 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 22 SP 3 bf 46 - 49 -4.540810096719 1.476802297583 -1.088089680024 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 23 SP 1 bf 50 - 53 -4.540810096719 1.476802297583 -1.088089680024 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom H10 Shell 24 S 3 bf 54 - 54 -4.405546788761 2.220576809945 -3.014759506329 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 25 S 1 bf 55 - 55 -4.405546788761 2.220576809945 -3.014759506329 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 26 S 3 bf 56 - 56 -6.355167508990 2.159003238180 -0.343387104367 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 27 S 1 bf 57 - 57 -6.355167508990 2.159003238180 -0.343387104367 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 28 S 6 bf 58 - 58 -4.540848266863 -1.476664774480 -1.088198377072 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 29 SP 3 bf 59 - 62 -4.540848266863 -1.476664774480 -1.088198377072 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 30 SP 1 bf 63 - 66 -4.540848266863 -1.476664774480 -1.088198377072 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom H13 Shell 31 S 3 bf 67 - 67 -6.355254905427 -2.158877623206 -0.343626683847 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 32 S 1 bf 68 - 68 -6.355254905427 -2.158877623206 -0.343626683847 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 33 S 3 bf 69 - 69 -4.405522785746 -2.220282892894 -3.014919603928 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 34 S 1 bf 70 - 70 -4.405522785746 -2.220282892894 -3.014919603928 0.1612777588D+00 0.1000000000D+01 Atom O15 Shell 35 S 6 bf 71 - 71 3.952699979148 0.000018255854 0.712527835346 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O15 Shell 36 SP 3 bf 72 - 75 3.952699979148 0.000018255854 0.712527835346 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O15 Shell 37 SP 1 bf 76 - 79 3.952699979148 0.000018255854 0.712527835346 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 38 S 6 bf 80 - 80 2.840038394934 2.201956248006 -0.409316871282 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 39 SP 3 bf 81 - 84 2.840038394934 2.201956248006 -0.409316871282 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 40 SP 1 bf 85 - 88 2.840038394934 2.201956248006 -0.409316871282 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 41 S 6 bf 89 - 89 2.840068463941 -2.201942698222 -0.409328417509 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 42 SP 3 bf 90 - 93 2.840068463941 -2.201942698222 -0.409328417509 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 43 SP 1 bf 94 - 97 2.840068463941 -2.201942698222 -0.409328417509 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C18 Shell 44 S 6 bf 98 - 98 0.718924631851 1.325688858538 -1.996473435901 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C18 Shell 45 SP 3 bf 99 - 102 0.718924631851 1.325688858538 -1.996473435901 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C18 Shell 46 SP 1 bf 103 - 106 0.718924631851 1.325688858538 -1.996473435901 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 47 S 6 bf 107 - 107 3.641044092966 4.323555879895 0.029587708048 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 48 SP 3 bf 108 - 111 3.641044092966 4.323555879895 0.029587708048 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 49 SP 1 bf 112 - 115 3.641044092966 4.323555879895 0.029587708048 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom C20 Shell 50 S 6 bf 116 - 116 0.718963996932 -1.325700294270 -1.996498380286 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C20 Shell 51 SP 3 bf 117 - 120 0.718963996932 -1.325700294270 -1.996498380286 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C20 Shell 52 SP 1 bf 121 - 124 0.718963996932 -1.325700294270 -1.996498380286 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom O21 Shell 53 S 6 bf 125 - 125 3.641103437169 -4.323529686583 0.029579903479 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O21 Shell 54 SP 3 bf 126 - 129 3.641103437169 -4.323529686583 0.029579903479 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O21 Shell 55 SP 1 bf 130 - 133 3.641103437169 -4.323529686583 0.029579903479 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom H22 Shell 56 S 3 bf 134 - 134 -0.014021996266 2.525981897868 -3.475249633602 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 57 S 1 bf 135 - 135 -0.014021996266 2.525981897868 -3.475249633602 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 58 S 3 bf 136 - 136 -0.013959990377 -2.525998909446 -3.475277620446 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 59 S 1 bf 137 - 137 -0.013959990377 -2.525998909446 -3.475277620446 0.1612777588D+00 0.1000000000D+01 There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 326 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 808.8010388387 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Warning! Cutoffs for single-point calculations used. Requested convergence on RMS density matrix=1.00D-04 within 128 cycles. Requested convergence on MAX density matrix=1.00D-02. Requested convergence on energy=5.00D-05. No special actions if energy rises. EnCoef did 1 forward-backward iterations SCF Done: E(RB+HF-LYP) = -612.495423049 A.U. after 8 cycles Convg = 0.8030D-05 -V/T = 2.0057 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20259 -19.15708 -19.15705 -10.33600 -10.33593 Alpha occ. eigenvalues -- -10.23602 -10.23594 -10.23300 -10.23257 -10.21759 Alpha occ. eigenvalues -- -10.21751 -10.21233 -10.21190 -1.12605 -1.07570 Alpha occ. eigenvalues -- -1.03405 -0.88148 -0.82709 -0.77971 -0.77874 Alpha occ. eigenvalues -- -0.69799 -0.64919 -0.63091 -0.61672 -0.58107 Alpha occ. eigenvalues -- -0.54245 -0.51019 -0.49923 -0.49709 -0.47287 Alpha occ. eigenvalues -- -0.46561 -0.45307 -0.44237 -0.44161 -0.43090 Alpha occ. eigenvalues -- -0.42711 -0.40712 -0.38719 -0.38597 -0.36990 Alpha occ. eigenvalues -- -0.36402 -0.34927 -0.31571 -0.30135 -0.27711 Alpha occ. eigenvalues -- -0.27231 -0.24810 Alpha virt. eigenvalues -- -0.08084 -0.05835 0.00944 0.03499 0.05276 Alpha virt. eigenvalues -- 0.09365 0.09906 0.09970 0.11176 0.13187 Alpha virt. eigenvalues -- 0.13290 0.13979 0.14968 0.16796 0.17080 Alpha virt. eigenvalues -- 0.18540 0.20289 0.21353 0.21622 0.24226 Alpha virt. eigenvalues -- 0.26942 0.27281 0.29068 0.31791 0.38518 Alpha virt. eigenvalues -- 0.38868 0.40381 0.43704 0.47691 0.48319 Alpha virt. eigenvalues -- 0.49734 0.52585 0.53949 0.55126 0.56468 Alpha virt. eigenvalues -- 0.56583 0.58377 0.59489 0.60320 0.63094 Alpha virt. eigenvalues -- 0.63857 0.65240 0.66104 0.66475 0.69691 Alpha virt. eigenvalues -- 0.70661 0.72219 0.73831 0.76806 0.79041 Alpha virt. eigenvalues -- 0.81619 0.82033 0.82310 0.83909 0.84689 Alpha virt. eigenvalues -- 0.85683 0.87927 0.87957 0.88211 0.88655 Alpha virt. eigenvalues -- 0.91647 0.92149 0.93702 0.94148 0.96573 Alpha virt. eigenvalues -- 0.97477 0.98303 1.00930 1.05263 1.05327 Alpha virt. eigenvalues -- 1.09371 1.09946 1.10723 1.11714 1.18908 Alpha virt. eigenvalues -- 1.22828 1.24477 1.25927 1.26927 1.33555 Alpha virt. eigenvalues -- 1.37982 1.45423 1.47328 1.53371 1.61729 Alpha virt. eigenvalues -- 1.81213 1.84954 2.02203 2.09035 2.27170 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.20259 -19.15708 -19.15705 -10.33600 -10.33593 1 1 C 1S 0.00001 -0.00002 0.00002 -0.00009 0.00000 2 2S 0.00018 -0.00028 0.00027 -0.00016 0.00010 3 2PX 0.00005 -0.00015 0.00015 -0.00029 -0.00027 4 2PY 0.00004 0.00000 -0.00008 0.00002 -0.00012 5 2PZ -0.00005 -0.00008 0.00006 -0.00011 -0.00009 6 3S -0.00003 0.00049 -0.00052 -0.00272 -0.00181 7 3PX 0.00003 0.00106 -0.00071 0.00062 0.00106 8 3PY -0.00070 -0.00019 0.00064 0.00222 0.00157 9 3PZ 0.00087 0.00092 -0.00076 -0.00014 0.00047 10 2 C 1S 0.00001 0.00003 0.00002 0.00009 0.00000 11 2S 0.00018 0.00028 0.00027 0.00016 0.00010 12 2PX 0.00005 0.00015 0.00015 0.00028 -0.00027 13 2PY -0.00004 0.00000 0.00008 0.00002 0.00012 14 2PZ -0.00005 0.00008 0.00006 0.00011 -0.00009 15 3S -0.00003 -0.00050 -0.00051 0.00272 -0.00182 16 3PX 0.00003 -0.00107 -0.00069 -0.00062 0.00106 17 3PY 0.00070 -0.00020 -0.00064 0.00222 -0.00158 18 3PZ 0.00087 -0.00093 -0.00074 0.00015 0.00047 19 3 C 1S 0.00004 0.00001 0.00000 0.00035 -0.00024 20 2S 0.00046 0.00016 0.00008 0.00151 -0.00088 21 2PX 0.00008 0.00014 0.00007 0.00027 -0.00032 22 2PY 0.00001 -0.00004 -0.00007 -0.00010 -0.00011 23 2PZ -0.00005 -0.00010 -0.00011 -0.00015 0.00015 24 3S -0.00152 0.00051 0.00079 -0.00790 0.00153 25 3PX -0.00013 -0.00039 -0.00015 -0.00058 0.00033 26 3PY 0.00029 -0.00052 -0.00006 -0.00248 0.00026 27 3PZ 0.00049 -0.00025 -0.00017 0.00228 -0.00088 28 4 C 1S 0.00004 -0.00001 0.00000 -0.00035 -0.00024 29 2S 0.00046 -0.00016 0.00009 -0.00151 -0.00088 30 2PX 0.00008 -0.00014 0.00007 -0.00027 -0.00032 31 2PY -0.00001 -0.00004 0.00007 -0.00010 0.00011 32 2PZ -0.00005 0.00009 -0.00011 0.00016 0.00015 33 3S -0.00152 -0.00050 0.00080 0.00791 0.00150 34 3PX -0.00013 0.00039 -0.00016 0.00058 0.00033 35 3PY -0.00029 -0.00052 0.00007 -0.00248 -0.00026 36 3PZ 0.00049 0.00024 -0.00017 -0.00228 -0.00087 37 5 H 1S 0.00002 -0.00010 0.00000 -0.00013 -0.00018 38 2S 0.00065 0.00017 -0.00033 -0.00075 -0.00047 39 6 H 1S 0.00002 0.00010 0.00000 0.00013 -0.00018 40 2S 0.00065 -0.00017 -0.00032 0.00074 -0.00047 41 7 H 1S 0.00012 0.00011 0.00005 0.00022 -0.00013 42 2S 0.00005 -0.00026 -0.00014 -0.00020 0.00015 43 8 H 1S 0.00012 -0.00011 0.00005 -0.00022 -0.00013 44 2S 0.00005 0.00025 -0.00014 0.00020 0.00015 45 9 C 1S -0.00001 -0.00002 0.00000 -0.00004 -0.00006 46 2S -0.00005 -0.00015 0.00001 -0.00022 -0.00030 47 2PX 0.00002 0.00000 -0.00004 0.00002 0.00004 48 2PY 0.00001 -0.00001 0.00003 0.00001 0.00010 49 2PZ 0.00000 -0.00005 0.00003 0.00004 0.00004 50 3S 0.00041 0.00089 -0.00051 0.00219 0.00166 51 3PX 0.00003 0.00031 0.00010 0.00091 0.00069 52 3PY 0.00021 0.00033 -0.00035 -0.00057 0.00006 53 3PZ -0.00012 0.00049 -0.00008 0.00056 0.00052 54 10 H 1S -0.00001 -0.00002 0.00001 -0.00010 -0.00008 55 2S -0.00021 0.00010 0.00008 0.00027 0.00010 56 11 H 1S -0.00001 -0.00006 0.00006 -0.00005 -0.00006 57 2S -0.00007 -0.00005 0.00012 0.00022 0.00009 58 12 C 1S -0.00001 0.00002 0.00000 0.00004 -0.00006 59 2S -0.00005 0.00015 0.00001 0.00022 -0.00030 60 2PX 0.00002 0.00000 -0.00004 -0.00002 0.00004 61 2PY -0.00001 -0.00001 -0.00003 0.00001 -0.00010 62 2PZ 0.00000 0.00005 0.00003 -0.00004 0.00004 63 3S 0.00041 -0.00090 -0.00050 -0.00218 0.00167 64 3PX 0.00003 -0.00031 0.00011 -0.00091 0.00070 65 3PY -0.00021 0.00033 0.00035 -0.00057 -0.00006 66 3PZ -0.00012 -0.00049 -0.00007 -0.00056 0.00052 67 13 H 1S -0.00001 0.00006 0.00006 0.00005 -0.00006 68 2S -0.00007 0.00005 0.00012 -0.00022 0.00009 69 14 H 1S -0.00001 0.00002 0.00001 0.00010 -0.00008 70 2S -0.00021 -0.00010 0.00009 -0.00027 0.00010 71 15 O 1S 0.99519 0.00001 0.00062 0.00000 0.00009 72 2S 0.03059 0.00000 -0.00040 0.00000 0.00037 73 2PX -0.00163 0.00000 0.00012 0.00000 0.00014 74 2PY 0.00000 -0.00007 0.00000 0.00006 0.00000 75 2PZ -0.00155 0.00000 0.00013 0.00000 0.00005 76 3S -0.02377 0.00002 0.00235 0.00000 0.00010 77 3PX 0.00451 -0.00001 -0.00158 0.00000 0.00001 78 3PY 0.00000 0.00058 0.00000 -0.00159 0.00000 79 3PZ 0.00420 -0.00001 -0.00130 0.00000 0.00085 80 16 C 1S -0.00003 -0.00028 0.00017 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0.67211 121 3S 0.59003 122 3PX 0.30540 123 3PY 0.17250 124 3PZ 0.34651 125 21 O 1S 1.99754 126 2S 0.92909 127 2PX 0.98923 128 2PY 0.93060 129 2PZ 0.93973 130 3S 1.03234 131 3PX 0.56739 132 3PY 0.44203 133 3PZ 0.56547 134 22 H 1S 0.53378 135 2S 0.29074 136 23 H 1S 0.53378 137 2S 0.29074 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.048286 -0.015102 -0.060886 0.516512 0.364310 0.000182 2 C -0.015102 5.048266 0.516519 -0.060885 0.000182 0.364310 3 C -0.060886 0.516519 4.968045 0.488865 0.006896 -0.036379 4 C 0.516512 -0.060885 0.488865 4.968056 -0.036380 0.006896 5 H 0.364310 0.000182 0.006896 -0.036380 0.562660 -0.000008 6 H 0.000182 0.364310 -0.036379 0.006896 -0.000008 0.562662 7 H 0.004706 -0.040618 0.370802 -0.037306 -0.000119 -0.005555 8 H -0.040617 0.004706 -0.037306 0.370802 -0.005555 -0.000119 9 C 0.341377 -0.040422 -0.025132 -0.045324 -0.043916 0.004916 10 H -0.035779 0.001985 0.000449 0.004481 -0.001462 -0.000135 11 H -0.042414 0.002382 0.001297 -0.005066 -0.001102 -0.000092 12 C -0.040421 0.341376 -0.045323 -0.025133 0.004916 -0.043917 13 H 0.002382 -0.042413 -0.005065 0.001297 -0.000092 -0.001101 14 H 0.001985 -0.035778 0.004481 0.000449 -0.000135 -0.001462 15 O -0.001792 -0.001791 0.003847 0.003849 0.000096 0.000096 16 C -0.007383 0.000138 -0.000124 -0.006584 0.001122 -0.000063 17 C 0.000138 -0.007381 -0.006584 -0.000124 -0.000063 0.001121 18 C 0.102513 -0.020079 -0.034604 -0.001783 -0.015731 0.001620 19 O -0.002755 0.000017 0.000184 -0.002120 0.002985 0.000000 20 C -0.020081 0.102510 -0.001779 -0.034605 0.001620 -0.015728 21 O 0.000017 -0.002755 -0.002120 0.000184 0.000000 0.002984 22 H -0.007507 0.000762 0.000495 0.000467 -0.000555 -0.000035 23 H 0.000762 -0.007505 0.000467 0.000495 -0.000035 -0.000555 7 8 9 10 11 12 1 C 0.004706 -0.040617 0.341377 -0.035779 -0.042414 -0.040421 2 C -0.040618 0.004706 -0.040422 0.001985 0.002382 0.341376 3 C 0.370802 -0.037306 -0.025132 0.000449 0.001297 -0.045323 4 C -0.037306 0.370802 -0.045324 0.004481 -0.005066 -0.025133 5 H -0.000119 -0.005555 -0.043916 -0.001462 -0.001102 0.004916 6 H -0.005555 -0.000119 0.004916 -0.000135 -0.000092 -0.043917 7 H 0.543420 -0.005030 0.000009 0.000009 -0.000005 0.004508 8 H -0.005030 0.543420 0.004508 -0.000132 -0.000073 0.000009 9 C 0.000009 0.004508 5.151715 0.364822 0.380583 0.284392 10 H 0.000009 -0.000132 0.364822 0.597082 -0.038067 -0.032278 11 H -0.000005 -0.000073 0.380583 -0.038067 0.578194 -0.035523 12 C 0.004508 0.000009 0.284392 -0.032278 -0.035523 5.151717 13 H -0.000073 -0.000005 -0.035523 0.004060 -0.011079 0.380582 14 H -0.000132 0.000009 -0.032279 -0.009277 0.004060 0.364821 15 O -0.000351 -0.000351 -0.000028 0.000000 0.000000 -0.000028 16 C -0.000039 0.001540 -0.000055 0.000282 -0.000047 0.000396 17 C 0.001540 -0.000039 0.000396 -0.000022 0.000004 -0.000055 18 C -0.000110 0.000777 -0.011038 -0.005180 0.002144 -0.011687 19 O 0.000002 0.000260 0.000048 0.000003 -0.000002 0.000001 20 C 0.000776 -0.000110 -0.011687 0.001231 0.000172 -0.011036 21 O 0.000261 0.000002 0.000001 0.000000 0.000000 0.000048 22 H 0.000005 -0.000061 -0.003482 0.004318 0.000104 -0.000467 23 H -0.000061 0.000005 -0.000467 -0.000207 0.000014 -0.003482 13 14 15 16 17 18 1 C 0.002382 0.001985 -0.001792 -0.007383 0.000138 0.102513 2 C -0.042413 -0.035778 -0.001791 0.000138 -0.007381 -0.020079 3 C -0.005065 0.004481 0.003847 -0.000124 -0.006584 -0.034604 4 C 0.001297 0.000449 0.003849 -0.006584 -0.000124 -0.001783 5 H -0.000092 -0.000135 0.000096 0.001122 -0.000063 -0.015731 6 H -0.001101 -0.001462 0.000096 -0.000063 0.001121 0.001620 7 H -0.000073 -0.000132 -0.000351 -0.000039 0.001540 -0.000110 8 H -0.000005 0.000009 -0.000351 0.001540 -0.000039 0.000777 9 C -0.035523 -0.032279 -0.000028 -0.000055 0.000396 -0.011038 10 H 0.004060 -0.009277 0.000000 0.000282 -0.000022 -0.005180 11 H -0.011079 0.004060 0.000000 -0.000047 0.000004 0.002144 12 C 0.380582 0.364821 -0.000028 0.000396 -0.000055 -0.011687 13 H 0.578192 -0.038067 0.000000 0.000004 -0.000047 0.000172 14 H -0.038067 0.597081 0.000000 -0.000022 0.000282 0.001232 15 O 0.000000 0.000000 8.676973 0.104817 0.104820 -0.129962 16 C 0.000004 -0.000022 0.104817 4.732933 -0.020761 0.159487 17 C -0.000047 0.000282 0.104820 -0.020761 4.732927 0.000936 18 C 0.000172 0.001232 -0.129962 0.159487 0.000936 5.662250 19 O 0.000000 0.000000 -0.074691 0.551054 0.000887 -0.086570 20 C 0.002144 -0.005180 -0.129963 0.000937 0.159493 0.227188 21 O -0.000002 0.000003 -0.074690 0.000887 0.551055 0.003602 22 H 0.000014 -0.000207 0.002926 -0.024826 0.003331 0.355847 23 H 0.000104 0.004317 0.002926 0.003331 -0.024826 -0.026166 19 20 21 22 23 1 C -0.002755 -0.020081 0.000017 -0.007507 0.000762 2 C 0.000017 0.102510 -0.002755 0.000762 -0.007505 3 C 0.000184 -0.001779 -0.002120 0.000495 0.000467 4 C -0.002120 -0.034605 0.000184 0.000467 0.000495 5 H 0.002985 0.001620 0.000000 -0.000555 -0.000035 6 H 0.000000 -0.015728 0.002984 -0.000035 -0.000555 7 H 0.000002 0.000776 0.000261 0.000005 -0.000061 8 H 0.000260 -0.000110 0.000002 -0.000061 0.000005 9 C 0.000048 -0.011687 0.000001 -0.003482 -0.000467 10 H 0.000003 0.001231 0.000000 0.004318 -0.000207 11 H -0.000002 0.000172 0.000000 0.000104 0.000014 12 C 0.000001 -0.011036 0.000048 -0.000467 -0.003482 13 H 0.000000 0.002144 -0.000002 0.000014 0.000104 14 H 0.000000 -0.005180 0.000003 -0.000207 0.004317 15 O -0.074691 -0.129963 -0.074690 0.002926 0.002926 16 C 0.551054 0.000937 0.000887 -0.024826 0.003331 17 C 0.000887 0.159493 0.551055 0.003331 -0.024826 18 C -0.086570 0.227188 0.003602 0.355847 -0.026166 19 O 8.000140 0.003602 -0.000014 0.000420 -0.000028 20 C 0.003602 5.662233 -0.086570 -0.026166 0.355847 21 O -0.000014 -0.086570 8.000136 -0.000028 0.000420 22 H 0.000420 -0.026166 -0.000028 0.520694 -0.001524 23 H -0.000028 0.355847 0.000420 -0.001524 0.520692 Mulliken atomic charges: 1 1 C -0.108432 2 C -0.108423 3 C -0.107045 4 C -0.107042 5 H 0.160367 6 H 0.160364 7 H 0.163363 8 H 0.163364 9 C -0.283415 10 H 0.143818 11 H 0.164517 12 C -0.283417 13 H 0.164518 14 H 0.143819 15 O -0.486704 16 C 0.502977 17 C 0.502973 18 C -0.174856 19 O -0.393426 20 C -0.174850 21 O -0.393424 22 H 0.175478 23 H 0.175478 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.051935 2 C 0.051941 3 C 0.056318 4 C 0.056321 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.024920 10 H 0.000000 11 H 0.000000 12 C 0.024920 13 H 0.000000 14 H 0.000000 15 O -0.486704 16 C 0.502977 17 C 0.502973 18 C 0.000622 19 O -0.393426 20 C 0.000628 21 O -0.393424 22 H 0.000000 23 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 1939.2880 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.7494 Y= -0.0001 Z= -1.8962 Tot= 7.0107 Quadrupole moment (field-independent basis, Debye-Ang): XX= -83.5143 YY= -84.1027 ZZ= -69.7550 XY= 0.0001 XZ= -1.3283 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3903 YY= -4.9787 ZZ= 9.3690 XY= 0.0001 XZ= -1.3283 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -22.5182 YYY= -0.0008 ZZZ= 1.4857 XYY= -33.0438 XXY= 0.0001 XXZ= -11.9987 XZZ= 6.6360 YZZ= -0.0002 YYZ= -1.5633 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1296.6594 YYYY= -891.3334 ZZZZ= -372.4590 XXXY= 0.0012 XXXZ= -6.1074 YYYX= 0.0005 YYYZ= -0.0002 ZZZX= 15.0690 ZZZY= -0.0002 XXYY= -407.9586 XXZZ= -286.4517 YYZZ= -186.6539 XXYZ= 0.0004 YYXZ= 0.2125 ZZXY= -0.0001 N-N= 8.088010388387D+02 E-N=-3.045913136350D+03 KE= 6.090169802885D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.20259 29.11945 2 (A)--O -19.15708 29.11881 3 (A)--O -19.15705 29.12003 4 (A)--O -10.33600 15.96190 5 (A)--O -10.33593 15.96153 6 (A)--O -10.23602 15.96305 7 (A)--O -10.23594 15.96208 8 (A)--O -10.23300 15.96092 9 (A)--O -10.23257 15.96094 10 (A)--O -10.21759 15.96304 11 (A)--O -10.21751 15.96011 12 (A)--O -10.21233 15.96000 13 (A)--O -10.21190 15.95893 14 (A)--O -1.12605 2.41611 15 (A)--O -1.07570 2.66682 16 (A)--O -1.03405 2.78920 17 (A)--O -0.88148 1.40027 18 (A)--O -0.82709 1.69819 19 (A)--O -0.77971 1.47294 20 (A)--O -0.77874 1.50882 21 (A)--O -0.69799 1.93852 22 (A)--O -0.64919 1.42221 23 (A)--O -0.63091 1.41930 24 (A)--O -0.61672 1.79907 25 (A)--O -0.58107 1.51348 26 (A)--O -0.54245 0.94955 27 (A)--O -0.51019 1.34947 28 (A)--O -0.49923 1.34552 29 (A)--O -0.49709 1.39100 30 (A)--O -0.47287 1.39955 31 (A)--O -0.46561 1.62202 32 (A)--O -0.45307 1.36910 33 (A)--O -0.44237 1.25502 34 (A)--O -0.44161 2.15088 35 (A)--O -0.43090 2.25391 36 (A)--O -0.42711 1.25164 37 (A)--O -0.40712 1.59619 38 (A)--O -0.38719 1.25740 39 (A)--O -0.38597 2.27949 40 (A)--O -0.36990 1.38179 41 (A)--O -0.36402 1.39379 42 (A)--O -0.34927 1.30937 43 (A)--O -0.31571 2.38646 44 (A)--O -0.30135 2.30875 45 (A)--O -0.27711 2.44616 46 (A)--O -0.27231 1.36944 47 (A)--O -0.24810 1.42629 48 (A)--V -0.08084 1.87376 49 (A)--V -0.05835 1.54287 50 (A)--V 0.00944 1.63484 51 (A)--V 0.03499 2.22268 52 (A)--V 0.05276 0.95226 53 (A)--V 0.09365 0.92557 54 (A)--V 0.09906 0.97810 55 (A)--V 0.09970 1.37385 56 (A)--V 0.11176 1.58895 57 (A)--V 0.13187 2.28794 58 (A)--V 0.13290 1.22706 59 (A)--V 0.13979 1.79991 60 (A)--V 0.14968 1.30839 61 (A)--V 0.16796 1.54031 62 (A)--V 0.17080 1.30479 63 (A)--V 0.18540 1.79090 64 (A)--V 0.20289 1.43215 65 (A)--V 0.21353 1.49719 66 (A)--V 0.21622 1.45274 67 (A)--V 0.24226 2.13816 68 (A)--V 0.26942 1.63176 69 (A)--V 0.27281 1.52186 70 (A)--V 0.29068 2.33422 71 (A)--V 0.31791 1.81535 72 (A)--V 0.38518 2.09339 73 (A)--V 0.38868 2.11986 74 (A)--V 0.40381 2.53070 75 (A)--V 0.43704 1.93591 76 (A)--V 0.47691 1.97920 77 (A)--V 0.48319 1.86539 78 (A)--V 0.49734 2.09947 79 (A)--V 0.52585 1.96418 80 (A)--V 0.53949 2.23883 81 (A)--V 0.55126 2.22733 82 (A)--V 0.56468 2.16009 83 (A)--V 0.56583 2.16520 84 (A)--V 0.58377 2.18899 85 (A)--V 0.59489 2.05478 86 (A)--V 0.60320 2.29380 87 (A)--V 0.63094 2.59499 88 (A)--V 0.63857 2.72457 89 (A)--V 0.65240 2.30971 90 (A)--V 0.66104 3.46158 91 (A)--V 0.66475 2.50754 92 (A)--V 0.69691 3.05635 93 (A)--V 0.70661 2.42782 94 (A)--V 0.72219 2.42500 95 (A)--V 0.73831 2.76564 96 (A)--V 0.76806 2.64941 97 (A)--V 0.79041 2.85584 98 (A)--V 0.81619 2.56477 99 (A)--V 0.82033 2.70678 100 (A)--V 0.82310 2.72255 101 (A)--V 0.83909 2.74391 102 (A)--V 0.84689 2.60905 103 (A)--V 0.85683 2.91335 104 (A)--V 0.87927 2.81500 105 (A)--V 0.87957 2.76118 106 (A)--V 0.88211 2.78371 107 (A)--V 0.88655 2.62072 108 (A)--V 0.91647 3.18174 109 (A)--V 0.92149 2.90977 110 (A)--V 0.93702 2.76273 111 (A)--V 0.94148 2.73788 112 (A)--V 0.96573 2.72464 113 (A)--V 0.97477 2.87480 114 (A)--V 0.98303 3.10842 115 (A)--V 1.00930 3.00480 116 (A)--V 1.05263 3.27093 117 (A)--V 1.05327 3.02650 118 (A)--V 1.09371 2.84645 119 (A)--V 1.09946 3.26203 120 (A)--V 1.10723 2.75662 121 (A)--V 1.11714 2.83338 122 (A)--V 1.18908 2.74994 123 (A)--V 1.22828 2.87914 124 (A)--V 1.24477 2.84365 125 (A)--V 1.25927 2.78734 126 (A)--V 1.26927 2.51514 127 (A)--V 1.33555 2.80117 128 (A)--V 1.37982 2.62198 129 (A)--V 1.45423 2.86828 130 (A)--V 1.47328 2.64909 131 (A)--V 1.53371 3.33302 132 (A)--V 1.61729 3.30502 133 (A)--V 1.81213 3.10626 134 (A)--V 1.84954 4.15781 135 (A)--V 2.02203 4.48095 136 (A)--V 2.09035 4.19667 137 (A)--V 2.27170 3.71219 Total kinetic energy from orbitals= 6.090169802885D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Title Card Required Storage needed: 58054 in NPA, 76025 in NBO ( 6289832 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99901 -10.09877 2 C 1 S Val( 2S) 1.00304 -0.24826 3 C 1 S Ryd( 3S) 0.00147 1.34276 4 C 1 px Val( 2p) 0.95770 -0.11813 5 C 1 px Ryd( 3p) 0.00293 0.70992 6 C 1 py Val( 2p) 1.20079 -0.10623 7 C 1 py Ryd( 3p) 0.00506 0.99505 8 C 1 pz Val( 2p) 1.00992 -0.10442 9 C 1 pz Ryd( 3p) 0.00440 0.67582 10 C 2 S Cor( 1S) 1.99901 -10.09877 11 C 2 S Val( 2S) 1.00304 -0.24826 12 C 2 S Ryd( 3S) 0.00147 1.34274 13 C 2 px Val( 2p) 0.95769 -0.11813 14 C 2 px Ryd( 3p) 0.00293 0.70991 15 C 2 py Val( 2p) 1.20079 -0.10623 16 C 2 py Ryd( 3p) 0.00506 0.99506 17 C 2 pz Val( 2p) 1.00992 -0.10442 18 C 2 pz Ryd( 3p) 0.00440 0.67581 19 C 3 S Cor( 1S) 1.99887 -10.06323 20 C 3 S Val( 2S) 0.96262 -0.19749 21 C 3 S Ryd( 3S) 0.00099 1.06258 22 C 3 px Val( 2p) 1.03789 -0.12217 23 C 3 px Ryd( 3p) 0.00285 0.75659 24 C 3 py Val( 2p) 1.10184 -0.07341 25 C 3 py Ryd( 3p) 0.00430 0.74448 26 C 3 pz Val( 2p) 1.13096 -0.09499 27 C 3 pz Ryd( 3p) 0.00481 0.83973 28 C 4 S Cor( 1S) 1.99887 -10.06323 29 C 4 S Val( 2S) 0.96262 -0.19749 30 C 4 S Ryd( 3S) 0.00099 1.06257 31 C 4 px Val( 2p) 1.03789 -0.12217 32 C 4 px Ryd( 3p) 0.00285 0.75660 33 C 4 py Val( 2p) 1.10183 -0.07341 34 C 4 py Ryd( 3p) 0.00430 0.74446 35 C 4 pz Val( 2p) 1.13097 -0.09499 36 C 4 pz Ryd( 3p) 0.00481 0.83974 37 H 5 S Val( 1S) 0.72744 0.08995 38 H 5 S Ryd( 2S) 0.00152 0.57870 39 H 6 S Val( 1S) 0.72744 0.08995 40 H 6 S Ryd( 2S) 0.00152 0.57869 41 H 7 S Val( 1S) 0.73398 0.09146 42 H 7 S Ryd( 2S) 0.00099 0.56348 43 H 8 S Val( 1S) 0.73398 0.09146 44 H 8 S Ryd( 2S) 0.00099 0.56348 45 C 9 S Cor( 1S) 1.99914 -10.08195 46 C 9 S Val( 2S) 1.03731 -0.27017 47 C 9 S Ryd( 3S) 0.00061 1.40836 48 C 9 px Val( 2p) 1.17096 -0.11755 49 C 9 px Ryd( 3p) 0.00277 0.73746 50 C 9 py Val( 2p) 1.06917 -0.10931 51 C 9 py Ryd( 3p) 0.00227 0.63198 52 C 9 pz Val( 2p) 1.21389 -0.11869 53 C 9 pz Ryd( 3p) 0.00329 0.75611 54 H 10 S Val( 1S) 0.74570 0.06513 55 H 10 S Ryd( 2S) 0.00154 0.64802 56 H 11 S Val( 1S) 0.72925 0.06962 57 H 11 S Ryd( 2S) 0.00156 0.62387 58 C 12 S Cor( 1S) 1.99914 -10.08195 59 C 12 S Val( 2S) 1.03731 -0.27017 60 C 12 S Ryd( 3S) 0.00061 1.40835 61 C 12 px Val( 2p) 1.17097 -0.11755 62 C 12 px Ryd( 3p) 0.00277 0.73747 63 C 12 py Val( 2p) 1.06916 -0.10931 64 C 12 py Ryd( 3p) 0.00227 0.63198 65 C 12 pz Val( 2p) 1.21389 -0.11869 66 C 12 pz Ryd( 3p) 0.00329 0.75610 67 H 13 S Val( 1S) 0.72925 0.06962 68 H 13 S Ryd( 2S) 0.00156 0.62387 69 H 14 S Val( 1S) 0.74570 0.06513 70 H 14 S Ryd( 2S) 0.00154 0.64802 71 O 15 S Cor( 1S) 1.99974 -18.98725 72 O 15 S Val( 2S) 1.68681 -0.93773 73 O 15 S Ryd( 3S) 0.00221 1.81084 74 O 15 px Val( 2p) 1.74648 -0.33573 75 O 15 px Ryd( 3p) 0.00134 1.07879 76 O 15 py Val( 2p) 1.37836 -0.32027 77 O 15 py Ryd( 3p) 0.00059 1.41043 78 O 15 pz Val( 2p) 1.72995 -0.33652 79 O 15 pz Ryd( 3p) 0.00088 1.04294 80 C 16 S Cor( 1S) 1.99912 -10.22551 81 C 16 S Val( 2S) 0.79218 -0.19799 82 C 16 S Ryd( 3S) 0.00735 0.92070 83 C 16 px Val( 2p) 0.86154 -0.10668 84 C 16 px Ryd( 3p) 0.00895 0.66686 85 C 16 py Val( 2p) 0.72044 -0.03966 86 C 16 py Ryd( 3p) 0.01772 0.73397 87 C 16 pz Val( 2p) 0.84563 -0.12995 88 C 16 pz Ryd( 3p) 0.00554 0.64532 89 C 17 S Cor( 1S) 1.99912 -10.22551 90 C 17 S Val( 2S) 0.79218 -0.19799 91 C 17 S Ryd( 3S) 0.00735 0.92070 92 C 17 px Val( 2p) 0.86154 -0.10668 93 C 17 px Ryd( 3p) 0.00895 0.66686 94 C 17 py Val( 2p) 0.72044 -0.03966 95 C 17 py Ryd( 3p) 0.01772 0.73397 96 C 17 pz Val( 2p) 0.84563 -0.12995 97 C 17 pz Ryd( 3p) 0.00554 0.64532 98 C 18 S Cor( 1S) 1.99882 -10.09357 99 C 18 S Val( 2S) 1.01830 -0.25302 100 C 18 S Ryd( 3S) 0.00221 1.29924 101 C 18 px Val( 2p) 1.07104 -0.13892 102 C 18 px Ryd( 3p) 0.00407 0.79568 103 C 18 py Val( 2p) 1.12777 -0.11667 104 C 18 py Ryd( 3p) 0.00409 0.78032 105 C 18 pz Val( 2p) 1.13476 -0.13027 106 C 18 pz Ryd( 3p) 0.00424 0.87659 107 O 19 S Cor( 1S) 1.99974 -18.88532 108 O 19 S Val( 2S) 1.71140 -0.91813 109 O 19 S Ryd( 3S) 0.00088 1.87225 110 O 19 px Val( 2p) 1.63773 -0.27027 111 O 19 px Ryd( 3p) 0.00121 1.06921 112 O 19 py Val( 2p) 1.60450 -0.31608 113 O 19 py Ryd( 3p) 0.00064 0.99913 114 O 19 pz Val( 2p) 1.55874 -0.26341 115 O 19 pz Ryd( 3p) 0.00107 1.05542 116 C 20 S Cor( 1S) 1.99882 -10.09357 117 C 20 S Val( 2S) 1.01830 -0.25301 118 C 20 S Ryd( 3S) 0.00221 1.29923 119 C 20 px Val( 2p) 1.07104 -0.13892 120 C 20 px Ryd( 3p) 0.00407 0.79568 121 C 20 py Val( 2p) 1.12777 -0.11667 122 C 20 py Ryd( 3p) 0.00409 0.78032 123 C 20 pz Val( 2p) 1.13476 -0.13027 124 C 20 pz Ryd( 3p) 0.00424 0.87659 125 O 21 S Cor( 1S) 1.99974 -18.88532 126 O 21 S Val( 2S) 1.71140 -0.91813 127 O 21 S Ryd( 3S) 0.00088 1.87225 128 O 21 px Val( 2p) 1.63773 -0.27027 129 O 21 px Ryd( 3p) 0.00121 1.06921 130 O 21 py Val( 2p) 1.60450 -0.31608 131 O 21 py Ryd( 3p) 0.00064 0.99913 132 O 21 pz Val( 2p) 1.55874 -0.26341 133 O 21 pz Ryd( 3p) 0.00107 1.05542 134 H 22 S Val( 1S) 0.71520 0.08496 135 H 22 S Ryd( 2S) 0.00115 0.57972 136 H 23 S Val( 1S) 0.71520 0.08496 137 H 23 S Ryd( 2S) 0.00115 0.57971 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 4 1 low occupancy (<1.9990e) core orbital found on C 18 1 low occupancy (<1.9990e) core orbital found on C 20 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.18432 1.99901 4.17145 0.01386 6.18432 C 2 -0.18431 1.99901 4.17144 0.01386 6.18431 C 3 -0.24512 1.99887 4.23331 0.01294 6.24512 C 4 -0.24511 1.99887 4.23330 0.01294 6.24511 H 5 0.27105 0.00000 0.72744 0.00152 0.72895 H 6 0.27104 0.00000 0.72744 0.00152 0.72896 H 7 0.26503 0.00000 0.73398 0.00099 0.73497 H 8 0.26503 0.00000 0.73398 0.00099 0.73497 C 9 -0.49941 1.99914 4.49133 0.00895 6.49941 H 10 0.25276 0.00000 0.74570 0.00154 0.74724 H 11 0.26920 0.00000 0.72925 0.00156 0.73080 C 12 -0.49941 1.99914 4.49133 0.00895 6.49941 H 13 0.26920 0.00000 0.72925 0.00156 0.73080 H 14 0.25276 0.00000 0.74570 0.00154 0.74724 O 15 -0.54636 1.99974 6.54160 0.00502 8.54636 C 16 0.74154 1.99912 3.21978 0.03956 5.25846 C 17 0.74154 1.99912 3.21978 0.03956 5.25846 C 18 -0.36530 1.99882 4.35187 0.01461 6.36530 O 19 -0.51590 1.99974 6.51237 0.00380 8.51590 C 20 -0.36530 1.99882 4.35187 0.01461 6.36530 O 21 -0.51590 1.99974 6.51236 0.00380 8.51590 H 22 0.28365 0.00000 0.71520 0.00115 0.71635 H 23 0.28365 0.00000 0.71520 0.00115 0.71635 ======================================================================= * Total * 0.00000 25.98911 67.80491 0.20597 94.00000 Natural Population -------------------------------------------------------- Core 25.98911 ( 99.9581% of 26) Valence 67.80491 ( 99.7131% of 68) Natural Minimal Basis 93.79403 ( 99.7809% of 94) Natural Rydberg Basis 0.20597 ( 0.2191% of 94) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.00)2p( 3.17)3p( 0.01) C 2 [core]2S( 1.00)2p( 3.17)3p( 0.01) C 3 [core]2S( 0.96)2p( 3.27)3p( 0.01) C 4 [core]2S( 0.96)2p( 3.27)3p( 0.01) H 5 1S( 0.73) H 6 1S( 0.73) H 7 1S( 0.73) H 8 1S( 0.73) C 9 [core]2S( 1.04)2p( 3.45)3p( 0.01) H 10 1S( 0.75) H 11 1S( 0.73) C 12 [core]2S( 1.04)2p( 3.45)3p( 0.01) H 13 1S( 0.73) H 14 1S( 0.75) O 15 [core]2S( 1.69)2p( 4.85) C 16 [core]2S( 0.79)2p( 2.43)3S( 0.01)3p( 0.03) C 17 [core]2S( 0.79)2p( 2.43)3S( 0.01)3p( 0.03) C 18 [core]2S( 1.02)2p( 3.33)3p( 0.01) O 19 [core]2S( 1.71)2p( 4.80) C 20 [core]2S( 1.02)2p( 3.33)3p( 0.01) O 21 [core]2S( 1.71)2p( 4.80) H 22 1S( 0.72) H 23 1S( 0.72) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 89.59112 4.40888 13 26 0 8 8 8 0.45 2(2) 1.90 89.59112 4.40888 13 26 0 8 8 8 0.45 3(1) 1.80 89.45186 4.54814 13 25 0 9 4 7 0.80 4(2) 1.80 89.89680 4.10320 13 25 0 9 4 7 0.45 5(3) 1.80 89.89680 4.10320 13 25 0 9 4 7 0.45 6(1) 1.70 89.89729 4.10271 13 25 0 9 3 7 0.45 7(2) 1.70 89.89729 4.10271 13 25 0 9 3 7 0.45 8(1) 1.60 91.75100 2.24900 13 28 0 6 0 7 0.39 9(2) 1.60 91.04611 2.95389 13 27 0 7 1 7 0.45 10(3) 1.60 91.75100 2.24900 13 28 0 6 0 7 0.39 11(1) 1.50 91.75100 2.24900 13 28 0 6 0 7 0.39 12(2) 1.50 91.52418 2.47582 13 28 0 6 0 7 0.45 13(3) 1.50 91.75100 2.24900 13 28 0 6 0 7 0.39 14(1) 1.60 91.75100 2.24900 13 28 0 6 0 7 0.39 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 4 1 low occupancy (<1.9990e) core orbital found on C 18 1 low occupancy (<1.9990e) core orbital found on C 20 -------------------------------------------------------- Core 25.98905 ( 99.958% of 26) Valence Lewis 65.76194 ( 96.709% of 68) ================== ============================ Total Lewis 91.75100 ( 97.607% of 94) ----------------------------------------------------- Valence non-Lewis 2.09688 ( 2.231% of 94) Rydberg non-Lewis 0.15213 ( 0.162% of 94) ================== ============================ Total non-Lewis 2.24900 ( 2.393% of 94) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98246) BD ( 1) C 1 - C 4 ( 50.22%) 0.7087* C 1 s( 35.01%)p 1.86( 64.99%) 0.0001 0.5915 0.0153 0.1944 0.0080 -0.3705 0.0190 0.6875 0.0421 ( 49.78%) 0.7056* C 4 s( 35.02%)p 1.86( 64.98%) 0.0000 0.5917 0.0068 -0.2698 0.0019 0.4088 0.0369 -0.6392 0.0037 2. (1.61874) BD ( 2) C 1 - C 4 ( 46.91%) 0.6849* C 1 s( 2.33%)p41.96( 97.67%) 0.0016 0.1517 -0.0161 0.8197 -0.0229 -0.2439 0.0096 -0.4944 0.0161 ( 53.09%) 0.7287* C 4 s( 0.06%)p99.99( 99.94%) -0.0009 -0.0243 -0.0048 0.8650 -0.0127 -0.1441 0.0011 -0.4797 0.0149 3. (1.98227) BD ( 1) C 1 - H 5 ( 63.68%) 0.7980* C 1 s( 29.98%)p 2.34( 70.02%) -0.0002 0.5475 -0.0081 0.1107 -0.0045 0.8275 -0.0054 -0.0562 0.0031 ( 36.32%) 0.6027* H 5 s(100.00%) 1.0000 0.0026 4. (1.97980) BD ( 1) C 1 - C 9 ( 50.13%) 0.7080* C 1 s( 32.58%)p 2.07( 67.42%) 0.0001 0.5708 -0.0002 -0.5264 -0.0238 -0.3429 0.0315 -0.5271 -0.0089 ( 49.87%) 0.7062* C 9 s( 26.82%)p 2.73( 73.18%) 0.0003 0.5178 0.0068 0.6368 -0.0027 0.3122 0.0241 0.4777 -0.0009 5. (1.98246) BD ( 1) C 2 - C 3 ( 50.22%) 0.7087* C 2 s( 35.01%)p 1.86( 64.99%) 0.0001 0.5915 0.0153 0.1945 0.0080 0.3705 -0.0190 0.6875 0.0421 ( 49.78%) 0.7056* C 3 s( 35.02%)p 1.86( 64.98%) 0.0000 0.5917 0.0068 -0.2698 0.0019 -0.4087 -0.0369 -0.6392 0.0037 6. (1.61874) BD ( 2) C 2 - C 3 ( 46.91%) 0.6849* C 2 s( 2.33%)p41.97( 97.67%) 0.0016 0.1517 -0.0161 0.8197 -0.0229 0.2438 -0.0096 -0.4944 0.0161 ( 53.09%) 0.7287* C 3 s( 0.06%)p99.99( 99.94%) -0.0009 -0.0243 -0.0048 0.8650 -0.0127 0.1440 -0.0011 -0.4797 0.0149 7. (1.98227) BD ( 1) C 2 - H 6 ( 63.68%) 0.7980* C 2 s( 29.98%)p 2.34( 70.02%) 0.0002 -0.5475 0.0081 -0.1106 0.0045 0.8275 -0.0054 0.0562 -0.0031 ( 36.32%) 0.6027* H 6 s(100.00%) -1.0000 -0.0026 8. (1.97980) BD ( 1) C 2 - C 12 ( 50.13%) 0.7080* C 2 s( 32.58%)p 2.07( 67.42%) 0.0001 0.5708 -0.0002 -0.5264 -0.0238 0.3430 -0.0315 -0.5271 -0.0089 ( 49.87%) 0.7062* C 12 s( 26.82%)p 2.73( 73.18%) 0.0003 0.5178 0.0068 0.6368 -0.0027 -0.3122 -0.0241 0.4777 -0.0009 9. (1.97982) BD ( 1) C 3 - C 4 ( 50.00%) 0.7071* C 3 s( 34.54%)p 1.90( 65.46%) 0.0000 0.5877 0.0088 -0.0811 0.0135 0.8011 0.0187 0.0652 0.0372 ( 50.00%) 0.7071* C 4 s( 34.54%)p 1.90( 65.46%) 0.0000 0.5877 0.0088 -0.0812 0.0135 -0.8011 -0.0187 0.0652 0.0372 10. (1.97645) BD ( 1) C 3 - H 7 ( 63.28%) 0.7955* C 3 s( 30.36%)p 2.29( 69.64%) -0.0004 0.5508 -0.0128 0.4145 -0.0116 -0.4103 0.0067 0.5967 -0.0031 ( 36.72%) 0.6060* H 7 s(100.00%) 1.0000 0.0016 11. (1.97645) BD ( 1) C 4 - H 8 ( 63.28%) 0.7955* C 4 s( 30.36%)p 2.29( 69.64%) -0.0004 0.5508 -0.0128 0.4145 -0.0116 0.4103 -0.0067 0.5967 -0.0031 ( 36.72%) 0.6060* H 8 s(100.00%) 1.0000 0.0016 12. (1.98339) BD ( 1) C 9 - H 10 ( 62.77%) 0.7923* C 9 s( 23.83%)p 3.20( 76.17%) -0.0001 0.4882 -0.0053 0.0712 -0.0189 0.2961 0.0024 -0.8176 0.0059 ( 37.23%) 0.6102* H 10 s(100.00%) 1.0000 0.0017 13. (1.96554) BD ( 1) C 9 - H 11 ( 63.32%) 0.7958* C 9 s( 23.16%)p 3.32( 76.84%) 0.0002 -0.4812 0.0063 0.7674 -0.0029 -0.2766 -0.0036 -0.3205 0.0160 ( 36.68%) 0.6056* H 11 s(100.00%) -1.0000 -0.0021 14. (1.98130) BD ( 1) C 9 - C 12 ( 50.00%) 0.7071* C 9 s( 26.14%)p 2.83( 73.86%) -0.0002 -0.5112 -0.0080 -0.0090 0.0196 0.8590 0.0046 0.0048 0.0144 ( 50.00%) 0.7071* C 12 s( 26.14%)p 2.83( 73.86%) -0.0002 -0.5112 -0.0080 -0.0090 0.0196 -0.8590 -0.0046 0.0047 0.0144 15. (1.96554) BD ( 1) C 12 - H 13 ( 63.32%) 0.7958* C 12 s( 23.16%)p 3.32( 76.84%) 0.0002 -0.4812 0.0063 0.7674 -0.0029 0.2766 0.0035 -0.3204 0.0160 ( 36.68%) 0.6056* H 13 s(100.00%) -1.0000 -0.0021 16. (1.98339) BD ( 1) C 12 - H 14 ( 62.77%) 0.7923* C 12 s( 23.83%)p 3.20( 76.17%) -0.0001 0.4882 -0.0053 0.0712 -0.0189 -0.2960 -0.0024 -0.8177 0.0059 ( 37.23%) 0.6102* H 14 s(100.00%) 1.0000 0.0017 17. (1.98779) BD ( 1) O 15 - C 16 ( 68.90%) 0.8301* O 15 s( 27.10%)p 2.69( 72.90%) -0.0001 0.5206 0.0041 -0.3339 0.0093 0.7071 0.0057 -0.3426 0.0083 ( 31.10%) 0.5577* C 16 s( 24.52%)p 3.08( 75.48%) -0.0002 0.4951 -0.0046 0.4116 0.0418 -0.6540 0.0065 0.3933 0.0348 18. (1.98779) BD ( 1) O 15 - C 17 ( 68.90%) 0.8301* O 15 s( 27.10%)p 2.69( 72.90%) -0.0001 0.5206 0.0041 -0.3339 0.0093 -0.7071 -0.0057 -0.3426 0.0083 ( 31.10%) 0.5577* C 17 s( 24.52%)p 3.08( 75.48%) -0.0002 0.4951 -0.0046 0.4116 0.0418 0.6540 -0.0065 0.3933 0.0348 19. (1.98317) BD ( 1) C 16 - C 18 ( 48.43%) 0.6959* C 16 s( 40.68%)p 1.46( 59.32%) 0.0002 0.6369 -0.0350 -0.5970 0.0110 -0.1665 0.0346 -0.4557 -0.0035 ( 51.57%) 0.7181* C 18 s( 29.31%)p 2.41( 70.69%) 0.0000 0.5414 0.0009 0.6006 0.0116 0.3277 0.0317 0.4873 -0.0149 20. (1.99663) BD ( 1) C 16 - O 19 ( 34.70%) 0.5891* C 16 s( 34.58%)p 1.89( 65.42%) -0.0001 0.5851 0.0586 0.2887 0.0355 0.7320 0.0589 0.1727 0.0202 ( 65.30%) 0.8081* O 19 s( 39.68%)p 1.52( 60.32%) 0.0000 0.6297 0.0159 -0.2680 0.0040 -0.7161 0.0119 -0.1355 0.0022 21. (1.97956) BD ( 2) C 16 - O 19 ( 33.31%) 0.5771* C 16 s( 0.01%)p 1.00( 99.99%) 0.0000 -0.0090 -0.0035 -0.6227 0.0221 0.0694 -0.0046 0.7785 -0.0255 ( 66.69%) 0.8167* O 19 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0063 -0.0005 -0.6155 0.0061 0.0764 -0.0010 0.7843 -0.0074 22. (1.98317) BD ( 1) C 17 - C 20 ( 48.43%) 0.6959* C 17 s( 40.68%)p 1.46( 59.32%) 0.0002 0.6369 -0.0350 -0.5970 0.0110 0.1665 -0.0346 -0.4557 -0.0035 ( 51.57%) 0.7181* C 20 s( 29.31%)p 2.41( 70.69%) 0.0000 0.5414 0.0009 0.6006 0.0116 -0.3277 -0.0317 0.4873 -0.0149 23. (1.99663) BD ( 1) C 17 - O 21 ( 34.70%) 0.5891* C 17 s( 34.58%)p 1.89( 65.42%) -0.0001 0.5851 0.0586 0.2887 0.0355 -0.7320 -0.0589 0.1727 0.0202 ( 65.30%) 0.8081* O 21 s( 39.68%)p 1.52( 60.32%) 0.0000 0.6297 0.0159 -0.2680 0.0040 0.7161 -0.0119 -0.1355 0.0022 24. (1.97956) BD ( 2) C 17 - O 21 ( 33.31%) 0.5771* C 17 s( 0.01%)p 1.00( 99.99%) 0.0000 -0.0090 -0.0035 -0.6227 0.0221 -0.0695 0.0046 0.7785 -0.0255 ( 66.69%) 0.8167* O 21 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0063 -0.0005 -0.6155 0.0061 -0.0764 0.0010 0.7843 -0.0074 25. (1.97906) BD ( 1) C 18 - C 20 ( 50.00%) 0.7071* C 18 s( 34.82%)p 1.87( 65.18%) 0.0000 0.5899 0.0163 -0.0716 -0.0143 -0.8025 -0.0223 -0.0267 -0.0343 ( 50.00%) 0.7071* C 20 s( 34.82%)p 1.87( 65.18%) 0.0000 0.5899 0.0163 -0.0716 -0.0143 0.8025 0.0223 -0.0267 -0.0343 26. (1.68066) BD ( 2) C 18 - C 20 ( 50.00%) 0.7071* C 18 s( 1.22%)p80.67( 98.78%) -0.0005 -0.1082 0.0229 0.7151 -0.0210 -0.1203 -0.0008 -0.6793 0.0100 ( 50.00%) 0.7071* C 20 s( 1.22%)p80.68( 98.78%) -0.0005 -0.1082 0.0229 0.7151 -0.0210 0.1204 0.0008 -0.6793 0.0100 27. (1.97302) BD ( 1) C 18 - H 22 ( 64.28%) 0.8017* C 18 s( 34.60%)p 1.89( 65.40%) -0.0003 0.5882 -0.0061 -0.3491 0.0159 0.4817 -0.0039 -0.5474 -0.0075 ( 35.72%) 0.5977* H 22 s(100.00%) 1.0000 0.0024 28. (1.97302) BD ( 1) C 20 - H 23 ( 64.28%) 0.8017* C 20 s( 34.60%)p 1.89( 65.40%) -0.0003 0.5882 -0.0061 -0.3491 0.0159 -0.4817 0.0039 -0.5474 -0.0075 ( 35.72%) 0.5977* H 23 s(100.00%) 1.0000 0.0024 29. (1.99898) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0003 0.0000 -0.0013 0.0000 0.0006 0.0000 0.0008 0.0000 30. (1.99898) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0003 0.0000 -0.0013 0.0000 -0.0006 0.0000 0.0008 0.0000 31. (1.99886) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0009 0.0000 0.0000 0.0000 -0.0002 0.0000 32. (1.99886) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0009 0.0000 0.0000 0.0000 -0.0002 0.0000 33. (1.99914) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 -0.0003 0.0000 0.0001 0.0000 -0.0001 0.0000 34. (1.99914) CR ( 1) C 12 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 -0.0003 0.0000 -0.0001 0.0000 -0.0001 0.0000 35. (1.99974) CR ( 1) O 15 s(100.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. (1.99913) CR ( 1) C 16 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0002 0.0000 37. (1.99913) CR ( 1) C 17 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0002 0.0000 38. (1.99881) CR ( 1) C 18 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0002 0.0000 0.0001 0.0000 -0.0005 0.0000 39. (1.99974) CR ( 1) O 19 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0001 0.0000 0.0004 0.0000 0.0000 0.0000 40. (1.99881) CR ( 1) C 20 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0002 0.0000 -0.0001 0.0000 -0.0005 0.0000 41. (1.99974) CR ( 1) O 21 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0001 0.0000 -0.0004 0.0000 0.0000 0.0000 42. (1.96987) LP ( 1) O 15 s( 45.67%)p 1.19( 54.33%) -0.0002 0.6758 0.0015 0.5476 0.0016 0.0000 0.0000 0.4934 0.0006 43. (1.74748) LP ( 2) O 15 s( 0.11%)p99.99( 99.89%) 0.0000 0.0323 -0.0023 -0.6907 -0.0020 0.0000 0.0000 0.7224 0.0037 44. (1.97621) LP ( 1) O 19 s( 60.18%)p 0.66( 39.82%) -0.0005 0.7757 -0.0081 0.2490 -0.0013 0.5609 0.0015 0.1470 -0.0006 45. (1.82685) LP ( 2) O 19 s( 0.16%)p99.99( 99.84%) -0.0001 0.0404 -0.0034 -0.6980 -0.0067 0.4078 0.0038 -0.5872 -0.0057 46. (1.97621) LP ( 1) O 21 s( 60.18%)p 0.66( 39.82%) -0.0005 0.7757 -0.0081 0.2490 -0.0013 -0.5609 -0.0015 0.1470 -0.0006 47. (1.82685) LP ( 2) O 21 s( 0.16%)p99.99( 99.84%) -0.0001 0.0404 -0.0034 -0.6980 -0.0067 -0.4078 -0.0038 -0.5872 -0.0057 48. (0.00385) RY*( 1) C 1 s( 0.17%)p99.99( 99.83%) 0.0000 -0.0279 0.0296 0.0009 0.2467 0.0249 0.9417 -0.0061 0.2236 49. (0.00268) RY*( 2) C 1 s( 5.39%)p17.54( 94.61%) 0.0000 -0.0050 0.2322 -0.0184 0.4290 0.0025 -0.3134 -0.0405 0.8135 50. (0.00187) RY*( 3) C 1 s( 12.63%)p 6.92( 87.37%) 0.0000 0.0257 0.3545 0.0215 0.7616 -0.0119 -0.0828 -0.0164 -0.5348 51. (0.00067) RY*( 4) C 1 s( 81.91%)p 0.22( 18.09%) 0.0000 -0.0101 0.9050 0.0084 -0.4170 0.0124 0.0818 -0.0041 -0.0070 52. (0.00385) RY*( 1) C 2 s( 0.17%)p99.99( 99.83%) 0.0000 -0.0279 0.0296 0.0009 0.2467 -0.0249 -0.9417 -0.0061 0.2236 53. (0.00268) RY*( 2) C 2 s( 5.39%)p17.54( 94.61%) 0.0000 -0.0050 0.2322 -0.0184 0.4290 -0.0025 0.3133 -0.0405 0.8136 54. (0.00187) RY*( 3) C 2 s( 12.63%)p 6.92( 87.37%) 0.0000 0.0257 0.3545 0.0215 0.7616 0.0119 0.0827 -0.0164 -0.5348 55. (0.00067) RY*( 4) C 2 s( 81.91%)p 0.22( 18.09%) 0.0000 -0.0101 0.9050 0.0084 -0.4170 -0.0124 -0.0818 -0.0041 -0.0070 56. (0.00459) RY*( 1) C 3 s( 0.49%)p99.99( 99.51%) 0.0000 0.0204 0.0671 -0.0067 -0.5699 0.0219 0.3227 -0.0162 -0.7519 57. (0.00268) RY*( 2) C 3 s( 0.03%)p99.99( 99.97%) 0.0000 0.0044 0.0175 0.0159 0.1862 0.0363 -0.8437 0.0207 -0.5011 58. (0.00132) RY*( 3) C 3 s( 25.90%)p 2.86( 74.10%) 0.0000 0.0066 0.5089 0.0172 0.7052 -0.0130 0.3636 -0.0082 -0.3331 59. (0.00040) RY*( 4) C 3 s( 73.60%)p 0.36( 26.40%) 0.0000 -0.0083 0.8579 0.0041 -0.3779 -0.0050 -0.2236 0.0163 0.2663 60. (0.00459) RY*( 1) C 4 s( 0.49%)p99.99( 99.51%) 0.0000 0.0204 0.0671 -0.0067 -0.5699 -0.0219 -0.3226 -0.0162 -0.7519 61. (0.00268) RY*( 2) C 4 s( 0.03%)p99.99( 99.97%) 0.0000 0.0044 0.0174 0.0159 0.1863 -0.0363 0.8437 0.0207 -0.5011 62. (0.00132) RY*( 3) C 4 s( 25.90%)p 2.86( 74.10%) 0.0000 0.0066 0.5089 0.0172 0.7051 0.0130 -0.3637 -0.0082 -0.3332 63. (0.00040) RY*( 4) C 4 s( 73.60%)p 0.36( 26.40%) 0.0000 -0.0083 0.8579 0.0041 -0.3778 0.0050 0.2236 0.0163 0.2663 64. (0.00152) RY*( 1) H 5 s(100.00%) -0.0026 1.0000 65. (0.00152) RY*( 1) H 6 s(100.00%) -0.0026 1.0000 66. (0.00099) RY*( 1) H 7 s(100.00%) -0.0016 1.0000 67. (0.00099) RY*( 1) H 8 s(100.00%) -0.0016 1.0000 68. (0.00354) RY*( 1) C 9 s( 0.39%)p99.99( 99.61%) 0.0000 0.0064 0.0625 -0.0084 -0.4350 0.0021 -0.3464 0.0186 0.8285 69. (0.00181) RY*( 2) C 9 s( 1.11%)p88.94( 98.89%) 0.0000 0.0247 0.1025 0.0088 0.7935 -0.0021 -0.5752 -0.0047 0.1684 70. (0.00123) RY*( 3) C 9 s( 2.42%)p40.28( 97.58%) 0.0000 0.0044 0.1556 -0.0147 0.4075 -0.0179 0.7398 -0.0097 0.5116 71. (0.00037) RY*( 4) C 9 s( 96.12%)p 0.04( 3.88%) 0.0000 -0.0058 0.9804 -0.0071 -0.1198 0.0111 -0.0353 -0.0048 -0.1515 72. (0.00154) RY*( 1) H 10 s(100.00%) -0.0017 1.0000 73. (0.00156) RY*( 1) H 11 s(100.00%) -0.0021 1.0000 74. (0.00354) RY*( 1) C 12 s( 0.39%)p99.99( 99.61%) 0.0000 0.0064 0.0624 -0.0084 -0.4350 -0.0021 0.3463 0.0186 0.8285 75. (0.00181) RY*( 2) C 12 s( 1.11%)p88.94( 98.89%) 0.0000 0.0247 0.1025 0.0088 0.7935 0.0021 0.5752 -0.0047 0.1685 76. (0.00123) RY*( 3) C 12 s( 2.42%)p40.27( 97.58%) 0.0000 0.0044 0.1556 -0.0147 0.4075 0.0179 -0.7398 -0.0097 0.5116 77. (0.00037) RY*( 4) C 12 s( 96.12%)p 0.04( 3.88%) 0.0000 -0.0058 0.9804 -0.0071 -0.1198 -0.0111 0.0353 -0.0048 -0.1515 78. (0.00156) RY*( 1) H 13 s(100.00%) -0.0021 1.0000 79. (0.00154) RY*( 1) H 14 s(100.00%) -0.0017 1.0000 80. (0.00235) RY*( 1) O 15 s( 94.71%)p 0.06( 5.29%) 0.0000 -0.0020 0.9732 -0.0011 -0.2141 0.0000 0.0000 0.0019 -0.0837 81. (0.00100) RY*( 2) O 15 s( 5.09%)p18.66( 94.91%) 0.0000 -0.0129 0.2251 0.0051 0.9610 0.0000 0.0000 0.0081 0.1600 82. (0.00062) RY*( 3) O 15 s( 0.22%)p99.99( 99.78%) 0.0000 -0.0073 0.0462 0.0070 -0.1747 0.0000 0.0000 0.0016 0.9835 83. (0.00054) RY*( 4) O 15 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0080 1.0000 0.0000 0.0000 84. (0.01797) RY*( 1) C 16 s( 13.82%)p 6.23( 86.18%) 0.0000 -0.0782 0.3635 -0.0279 0.4096 -0.0422 0.7948 -0.0167 0.2437 85. (0.00860) RY*( 2) C 16 s( 0.41%)p99.99( 99.59%) 0.0000 -0.0148 0.0626 -0.0278 0.6213 0.0203 -0.5270 -0.0259 0.5747 86. (0.00203) RY*( 3) C 16 s( 85.14%)p 0.17( 14.86%) 0.0000 0.0215 0.9225 -0.0306 -0.2656 -0.0398 -0.2681 -0.0125 -0.0593 87. (0.00105) RY*( 4) C 16 s( 0.84%)p99.99( 99.16%) 0.0000 -0.0022 0.0915 0.0220 0.6099 -0.0070 -0.1180 -0.0248 -0.7775 88. (0.01797) RY*( 1) C 17 s( 13.82%)p 6.23( 86.18%) 0.0000 -0.0782 0.3635 -0.0279 0.4096 0.0422 -0.7948 -0.0167 0.2437 89. (0.00860) RY*( 2) C 17 s( 0.41%)p99.99( 99.59%) 0.0000 -0.0148 0.0626 -0.0278 0.6213 -0.0203 0.5270 -0.0259 0.5747 90. (0.00203) RY*( 3) C 17 s( 85.14%)p 0.17( 14.86%) 0.0000 0.0215 0.9225 -0.0306 -0.2656 0.0398 0.2681 -0.0125 -0.0593 91. (0.00105) RY*( 4) C 17 s( 0.84%)p99.99( 99.16%) 0.0000 -0.0022 0.0915 0.0220 0.6099 0.0070 0.1181 -0.0248 -0.7775 92. (0.00394) RY*( 1) C 18 s( 1.83%)p53.75( 98.17%) 0.0000 0.0155 0.1343 0.0085 0.7104 -0.0224 -0.1908 0.0029 0.6634 93. (0.00272) RY*( 2) C 18 s( 16.51%)p 5.06( 83.49%) 0.0000 0.0094 0.4062 0.0034 -0.4382 0.0366 -0.7839 0.0262 0.1624 94. (0.00192) RY*( 3) C 18 s( 27.41%)p 2.65( 72.59%) 0.0000 0.0167 0.5233 -0.0285 -0.3883 -0.0045 0.5874 0.0042 0.4787 95. (0.00083) RY*( 4) C 18 s( 54.29%)p 0.84( 45.71%) 0.0000 -0.0254 0.7364 -0.0076 0.3893 0.0123 0.0502 -0.0014 -0.5503 96. (0.00164) RY*( 1) O 19 s( 0.02%)p99.99( 99.98%) 0.0000 0.0023 0.0126 -0.0062 0.6996 0.0046 -0.4079 -0.0057 0.5864 97. (0.00072) RY*( 2) O 19 s( 1.67%)p58.91( 98.33%) 0.0000 -0.0005 0.1292 0.0067 0.6261 0.0020 -0.0268 -0.0071 -0.7684 98. (0.00051) RY*( 3) O 19 s( 74.67%)p 0.34( 25.33%) 0.0000 -0.0073 0.8641 0.0038 0.0838 0.0192 0.4548 0.0034 0.1977 99. (0.00011) RY*( 4) O 19 s( 23.62%)p 3.23( 76.38%) 0.0000 0.0058 0.4860 -0.0010 -0.3338 0.0008 -0.7911 -0.0005 -0.1626 100. (0.00394) RY*( 1) C 20 s( 1.83%)p53.74( 98.17%) 0.0000 0.0155 0.1343 0.0085 0.7104 0.0224 0.1908 0.0029 0.6634 101. (0.00272) RY*( 2) C 20 s( 16.51%)p 5.06( 83.49%) 0.0000 0.0094 0.4062 0.0034 -0.4382 -0.0366 0.7839 0.0262 0.1624 102. (0.00192) RY*( 3) C 20 s( 27.41%)p 2.65( 72.59%) 0.0000 0.0167 0.5233 -0.0285 -0.3884 0.0045 -0.5875 0.0042 0.4787 103. (0.00083) RY*( 4) C 20 s( 54.29%)p 0.84( 45.71%) 0.0000 -0.0254 0.7364 -0.0076 0.3893 -0.0123 -0.0502 -0.0014 -0.5503 104. (0.00164) RY*( 1) O 21 s( 0.02%)p99.99( 99.98%) 0.0000 0.0023 0.0126 -0.0062 0.6996 -0.0046 0.4079 -0.0057 0.5864 105. (0.00072) RY*( 2) O 21 s( 1.67%)p58.94( 98.33%) 0.0000 -0.0005 0.1292 0.0067 0.6261 -0.0020 0.0269 -0.0071 -0.7684 106. (0.00051) RY*( 3) O 21 s( 74.67%)p 0.34( 25.33%) 0.0000 -0.0073 0.8641 0.0038 0.0838 -0.0192 -0.4548 0.0034 0.1977 107. (0.00011) RY*( 4) O 21 s( 23.62%)p 3.23( 76.38%) 0.0000 0.0058 0.4860 -0.0010 -0.3338 -0.0008 0.7911 -0.0005 -0.1626 108. (0.00115) RY*( 1) H 22 s(100.00%) -0.0024 1.0000 109. (0.00115) RY*( 1) H 23 s(100.00%) -0.0024 1.0000 110. (0.01581) BD*( 1) C 1 - C 4 ( 49.78%) 0.7056* C 1 s( 35.01%)p 1.86( 64.99%) -0.0001 -0.5915 -0.0153 -0.1944 -0.0080 0.3705 -0.0190 -0.6875 -0.0421 ( 50.22%) -0.7087* C 4 s( 35.02%)p 1.86( 64.98%) 0.0000 -0.5917 -0.0068 0.2698 -0.0019 -0.4088 -0.0369 0.6392 -0.0037 111. (0.27511) BD*( 2) C 1 - C 4 ( 53.09%) 0.7287* C 1 s( 2.33%)p41.96( 97.67%) 0.0016 0.1517 -0.0161 0.8197 -0.0229 -0.2439 0.0096 -0.4944 0.0161 ( 46.91%) -0.6849* C 4 s( 0.06%)p99.99( 99.94%) -0.0009 -0.0243 -0.0048 0.8650 -0.0127 -0.1441 0.0011 -0.4797 0.0149 112. (0.01169) BD*( 1) C 1 - H 5 ( 36.32%) 0.6027* C 1 s( 29.98%)p 2.34( 70.02%) 0.0002 -0.5475 0.0081 -0.1107 0.0045 -0.8275 0.0054 0.0562 -0.0031 ( 63.68%) -0.7980* H 5 s(100.00%) -1.0000 -0.0026 113. (0.01712) BD*( 1) C 1 - C 9 ( 49.87%) 0.7062* C 1 s( 32.58%)p 2.07( 67.42%) -0.0001 -0.5708 0.0002 0.5264 0.0238 0.3429 -0.0315 0.5271 0.0089 ( 50.13%) -0.7080* C 9 s( 26.82%)p 2.73( 73.18%) -0.0003 -0.5178 -0.0068 -0.6368 0.0027 -0.3122 -0.0241 -0.4777 0.0009 114. (0.01581) BD*( 1) C 2 - C 3 ( 49.78%) 0.7056* C 2 s( 35.01%)p 1.86( 64.99%) -0.0001 -0.5915 -0.0153 -0.1945 -0.0080 -0.3705 0.0190 -0.6875 -0.0421 ( 50.22%) -0.7087* C 3 s( 35.02%)p 1.86( 64.98%) 0.0000 -0.5917 -0.0068 0.2698 -0.0019 0.4087 0.0369 0.6392 -0.0037 115. (0.27510) BD*( 2) C 2 - C 3 ( 53.09%) 0.7287* C 2 s( 2.33%)p41.97( 97.67%) 0.0016 0.1517 -0.0161 0.8197 -0.0229 0.2438 -0.0096 -0.4944 0.0161 ( 46.91%) -0.6849* C 3 s( 0.06%)p99.99( 99.94%) -0.0009 -0.0243 -0.0048 0.8650 -0.0127 0.1440 -0.0011 -0.4797 0.0149 116. (0.01169) BD*( 1) C 2 - H 6 ( 36.32%) 0.6027* C 2 s( 29.98%)p 2.34( 70.02%) -0.0002 0.5475 -0.0081 0.1106 -0.0045 -0.8275 0.0054 -0.0562 0.0031 ( 63.68%) -0.7980* H 6 s(100.00%) 1.0000 0.0026 117. (0.01712) BD*( 1) C 2 - C 12 ( 49.87%) 0.7062* C 2 s( 32.58%)p 2.07( 67.42%) -0.0001 -0.5708 0.0002 0.5264 0.0238 -0.3430 0.0315 0.5271 0.0089 ( 50.13%) -0.7080* C 12 s( 26.82%)p 2.73( 73.18%) -0.0003 -0.5178 -0.0068 -0.6368 0.0027 0.3122 0.0241 -0.4777 0.0009 118. (0.01725) BD*( 1) C 3 - C 4 ( 50.00%) 0.7071* C 3 s( 34.54%)p 1.90( 65.46%) 0.0000 -0.5877 -0.0088 0.0811 -0.0135 -0.8011 -0.0187 -0.0652 -0.0372 ( 50.00%) -0.7071* C 4 s( 34.54%)p 1.90( 65.46%) 0.0000 -0.5877 -0.0088 0.0812 -0.0135 0.8011 0.0187 -0.0652 -0.0372 119. (0.01293) BD*( 1) C 3 - H 7 ( 36.72%) 0.6060* C 3 s( 30.36%)p 2.29( 69.64%) 0.0004 -0.5508 0.0128 -0.4145 0.0116 0.4103 -0.0067 -0.5967 0.0031 ( 63.28%) -0.7955* H 7 s(100.00%) -1.0000 -0.0016 120. (0.01293) BD*( 1) C 4 - H 8 ( 36.72%) 0.6060* C 4 s( 30.36%)p 2.29( 69.64%) 0.0004 -0.5508 0.0128 -0.4145 0.0116 -0.4103 0.0067 -0.5967 0.0031 ( 63.28%) -0.7955* H 8 s(100.00%) -1.0000 -0.0016 121. (0.01152) BD*( 1) C 9 - H 10 ( 37.23%) 0.6102* C 9 s( 23.83%)p 3.20( 76.17%) 0.0001 -0.4882 0.0053 -0.0712 0.0189 -0.2961 -0.0024 0.8176 -0.0059 ( 62.77%) -0.7923* H 10 s(100.00%) -1.0000 -0.0017 122. (0.01317) BD*( 1) C 9 - H 11 ( 36.68%) 0.6056* C 9 s( 23.16%)p 3.32( 76.84%) -0.0002 0.4812 -0.0063 -0.7674 0.0029 0.2766 0.0036 0.3205 -0.0160 ( 63.32%) -0.7958* H 11 s(100.00%) 1.0000 0.0021 123. (0.01604) BD*( 1) C 9 - C 12 ( 50.00%) 0.7071* C 9 s( 26.14%)p 2.83( 73.86%) -0.0002 -0.5112 -0.0080 -0.0090 0.0196 0.8590 0.0046 0.0048 0.0144 ( 50.00%) -0.7071* C 12 s( 26.14%)p 2.83( 73.86%) -0.0002 -0.5112 -0.0080 -0.0090 0.0196 -0.8590 -0.0046 0.0047 0.0144 124. (0.01317) BD*( 1) C 12 - H 13 ( 36.68%) 0.6056* C 12 s( 23.16%)p 3.32( 76.84%) -0.0002 0.4812 -0.0063 -0.7674 0.0029 -0.2766 -0.0035 0.3204 -0.0160 ( 63.32%) -0.7958* H 13 s(100.00%) 1.0000 0.0021 125. (0.01152) BD*( 1) C 12 - H 14 ( 37.23%) 0.6102* C 12 s( 23.83%)p 3.20( 76.17%) 0.0001 -0.4882 0.0053 -0.0712 0.0189 0.2960 0.0024 0.8177 -0.0059 ( 62.77%) -0.7923* H 14 s(100.00%) -1.0000 -0.0017 126. (0.13750) BD*( 1) O 15 - C 16 ( 31.10%) 0.5577* O 15 s( 27.10%)p 2.69( 72.90%) 0.0001 -0.5206 -0.0041 0.3339 -0.0093 -0.7071 -0.0057 0.3426 -0.0083 ( 68.90%) -0.8301* C 16 s( 24.52%)p 3.08( 75.48%) 0.0002 -0.4951 0.0046 -0.4116 -0.0418 0.6540 -0.0065 -0.3933 -0.0348 127. (0.13750) BD*( 1) O 15 - C 17 ( 31.10%) 0.5577* O 15 s( 27.10%)p 2.69( 72.90%) 0.0001 -0.5206 -0.0041 0.3339 -0.0093 0.7071 0.0057 0.3426 -0.0083 ( 68.90%) -0.8301* C 17 s( 24.52%)p 3.08( 75.48%) 0.0002 -0.4951 0.0046 -0.4116 -0.0418 -0.6540 0.0065 -0.3933 -0.0348 128. (0.06234) BD*( 1) C 16 - C 18 ( 51.57%) 0.7181* C 16 s( 40.68%)p 1.46( 59.32%) 0.0002 0.6369 -0.0350 -0.5970 0.0110 -0.1665 0.0346 -0.4557 -0.0035 ( 48.43%) -0.6959* C 18 s( 29.31%)p 2.41( 70.69%) 0.0000 0.5414 0.0009 0.6006 0.0116 0.3277 0.0317 0.4873 -0.0149 129. (0.01423) BD*( 1) C 16 - O 19 ( 65.30%) 0.8081* C 16 s( 34.58%)p 1.89( 65.42%) -0.0001 0.5851 0.0586 0.2887 0.0355 0.7320 0.0589 0.1727 0.0202 ( 34.70%) -0.5891* O 19 s( 39.68%)p 1.52( 60.32%) 0.0000 0.6297 0.0159 -0.2680 0.0040 -0.7161 0.0119 -0.1355 0.0022 130. (0.24385) BD*( 2) C 16 - O 19 ( 66.69%) 0.8167* C 16 s( 0.01%)p 1.00( 99.99%) 0.0000 -0.0090 -0.0035 -0.6227 0.0221 0.0694 -0.0046 0.7785 -0.0255 ( 33.31%) -0.5771* O 19 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0063 -0.0005 -0.6155 0.0061 0.0764 -0.0010 0.7843 -0.0074 131. (0.06234) BD*( 1) C 17 - C 20 ( 51.57%) 0.7181* C 17 s( 40.68%)p 1.46( 59.32%) 0.0002 0.6369 -0.0350 -0.5970 0.0110 0.1665 -0.0346 -0.4557 -0.0035 ( 48.43%) -0.6959* C 20 s( 29.31%)p 2.41( 70.69%) 0.0000 0.5414 0.0009 0.6006 0.0116 -0.3277 -0.0317 0.4873 -0.0149 132. (0.01423) BD*( 1) C 17 - O 21 ( 65.30%) 0.8081* C 17 s( 34.58%)p 1.89( 65.42%) -0.0001 0.5851 0.0586 0.2887 0.0355 -0.7320 -0.0589 0.1727 0.0202 ( 34.70%) -0.5891* O 21 s( 39.68%)p 1.52( 60.32%) 0.0000 0.6297 0.0159 -0.2680 0.0040 0.7161 -0.0119 -0.1355 0.0022 133. (0.24385) BD*( 2) C 17 - O 21 ( 66.69%) 0.8167* C 17 s( 0.01%)p 1.00( 99.99%) 0.0000 -0.0090 -0.0035 -0.6227 0.0221 -0.0695 0.0046 0.7785 -0.0255 ( 33.31%) -0.5771* O 21 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0063 -0.0005 -0.6155 0.0061 -0.0764 0.0010 0.7843 -0.0074 134. (0.01294) BD*( 1) C 18 - C 20 ( 50.00%) 0.7071* C 18 s( 34.82%)p 1.87( 65.18%) 0.0000 -0.5899 -0.0163 0.0716 0.0143 0.8025 0.0223 0.0267 0.0343 ( 50.00%) -0.7071* C 20 s( 34.82%)p 1.87( 65.18%) 0.0000 -0.5899 -0.0163 0.0716 0.0143 -0.8025 -0.0223 0.0267 0.0343 135. (0.38787) BD*( 2) C 18 - C 20 ( 50.00%) 0.7071* C 18 s( 1.22%)p80.67( 98.78%) -0.0005 -0.1082 0.0229 0.7151 -0.0210 -0.1203 -0.0008 -0.6793 0.0100 ( 50.00%) -0.7071* C 20 s( 1.22%)p80.68( 98.78%) -0.0005 -0.1082 0.0229 0.7151 -0.0210 0.1204 0.0008 -0.6793 0.0100 136. (0.01610) BD*( 1) C 18 - H 22 ( 35.72%) 0.5977* C 18 s( 34.60%)p 1.89( 65.40%) 0.0003 -0.5882 0.0061 0.3491 -0.0159 -0.4817 0.0039 0.5474 0.0075 ( 64.28%) -0.8017* H 22 s(100.00%) -1.0000 -0.0024 137. (0.01610) BD*( 1) C 20 - H 23 ( 35.72%) 0.5977* C 20 s( 34.60%)p 1.89( 65.40%) 0.0003 -0.5882 0.0061 0.3491 -0.0159 0.4817 -0.0039 0.5474 0.0075 ( 64.28%) -0.8017* H 23 s(100.00%) -1.0000 -0.0024 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 4 33.5 300.0 29.1 299.9 4.4 140.7 121.0 5.8 2. BD ( 2) C 1 - C 4 33.5 300.0 119.9 343.6 94.0 61.7 170.5 94.9 4. BD ( 1) C 1 - C 9 125.2 208.3 130.3 209.5 5.2 56.4 27.9 1.6 5. BD ( 1) C 2 - C 3 33.5 59.9 29.1 60.1 4.4 140.7 239.0 5.8 6. BD ( 2) C 2 - C 3 33.5 59.9 119.9 16.4 94.0 61.7 189.5 94.9 8. BD ( 1) C 2 - C 12 125.2 151.7 130.3 150.5 5.2 56.4 332.1 1.6 9. BD ( 1) C 3 - C 4 90.0 90.0 82.9 94.7 8.5 82.9 265.3 8.5 10. BD ( 1) C 3 - H 7 42.7 312.8 43.9 314.9 1.8 -- -- -- 11. BD ( 1) C 4 - H 8 42.7 47.2 43.9 45.1 1.8 -- -- -- 14. BD ( 1) C 9 - C 12 90.0 270.0 91.3 269.3 1.5 91.3 90.7 1.5 17. BD ( 1) O 15 - C 16 114.5 116.8 113.1 114.5 2.5 61.6 305.0 8.3 18. BD ( 1) O 15 - C 17 114.5 243.2 113.1 245.5 2.5 61.6 55.0 8.3 19. BD ( 1) C 16 - C 18 124.7 202.4 127.4 192.7 8.3 56.4 30.4 6.7 20. BD ( 1) C 16 - O 19 79.0 69.3 77.3 67.7 2.4 -- -- -- 21. BD ( 2) C 16 - O 19 79.0 69.3 141.3 353.8 89.7 141.7 352.9 89.7 22. BD ( 1) C 17 - C 20 124.7 157.6 127.4 167.3 8.3 56.4 329.6 6.7 23. BD ( 1) C 17 - O 21 79.0 290.7 77.3 292.3 2.4 -- -- -- 24. BD ( 2) C 17 - O 21 79.0 290.7 141.3 6.2 89.7 141.7 7.1 89.7 25. BD ( 1) C 18 - C 20 90.0 270.0 94.2 264.1 7.3 94.2 95.9 7.3 26. BD ( 2) C 18 - C 20 90.0 270.0 46.5 170.1 97.2 46.5 189.9 97.2 27. BD ( 1) C 18 - H 22 136.4 121.4 133.6 124.9 3.7 -- -- -- 28. BD ( 1) C 20 - H 23 136.4 238.6 133.6 235.1 3.7 -- -- -- 42. LP ( 1) O 15 -- -- 48.0 0.0 -- -- -- -- 43. LP ( 2) O 15 -- -- 43.7 180.0 -- -- -- -- 44. LP ( 1) O 19 -- -- 76.6 66.2 -- -- -- -- 45. LP ( 2) O 19 -- -- 126.0 149.7 -- -- -- -- 46. LP ( 1) O 21 -- -- 76.6 293.8 -- -- -- -- 47. LP ( 2) O 21 -- -- 126.0 210.3 -- -- -- -- 111. BD*( 2) C 1 - C 4 33.5 300.0 119.9 343.6 94.0 61.7 170.5 94.9 115. BD*( 2) C 2 - C 3 33.5 59.9 119.9 16.4 94.0 61.7 189.5 94.9 126. BD*( 1) O 15 - C 16 114.5 116.8 113.1 114.5 2.5 61.6 305.0 8.3 127. BD*( 1) O 15 - C 17 114.5 243.2 113.1 245.5 2.5 61.6 55.0 8.3 130. BD*( 2) C 16 - O 19 79.0 69.3 141.3 353.8 89.7 141.7 352.9 89.7 133. BD*( 2) C 17 - O 21 79.0 290.7 141.3 6.2 89.7 141.7 7.1 89.7 135. BD*( 2) C 18 - C 20 90.0 270.0 46.5 170.1 97.2 46.5 189.9 97.2 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol (Intermolecular threshold: 0.05 kcal/mol) E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 4 / 56. RY*( 1) C 3 1.17 1.76 0.041 1. BD ( 1) C 1 - C 4 / 57. RY*( 2) C 3 1.10 1.38 0.035 1. BD ( 1) C 1 - C 4 / 68. RY*( 1) C 9 0.95 1.56 0.035 1. BD ( 1) C 1 - C 4 /111. BD*( 2) C 1 - C 4 0.73 0.72 0.022 1. BD ( 1) C 1 - C 4 /112. BD*( 1) C 1 - H 5 1.28 1.19 0.035 1. BD ( 1) C 1 - C 4 /113. BD*( 1) C 1 - C 9 1.16 1.09 0.032 1. BD ( 1) C 1 - C 4 /118. BD*( 1) C 3 - C 4 2.70 1.26 0.052 1. BD ( 1) C 1 - C 4 /119. BD*( 1) C 3 - H 7 2.10 1.19 0.045 1. BD ( 1) C 1 - C 4 /120. BD*( 1) C 4 - H 8 1.38 1.19 0.036 1. BD ( 1) C 1 - C 4 /121. BD*( 1) C 9 - H 10 1.05 1.15 0.031 2. BD ( 2) C 1 - C 4 / 58. RY*( 3) C 3 0.94 1.11 0.032 2. BD ( 2) C 1 - C 4 /111. BD*( 2) C 1 - C 4 0.82 0.27 0.014 2. BD ( 2) C 1 - C 4 /115. BD*( 2) C 2 - C 3 18.16 0.27 0.064 2. BD ( 2) C 1 - C 4 /121. BD*( 1) C 9 - H 10 1.24 0.70 0.029 2. BD ( 2) C 1 - C 4 /122. BD*( 1) C 9 - H 11 1.70 0.70 0.034 3. BD ( 1) C 1 - H 5 / 60. RY*( 1) C 4 0.84 1.58 0.033 3. BD ( 1) C 1 - H 5 /110. BD*( 1) C 1 - C 4 1.16 1.08 0.032 3. BD ( 1) C 1 - H 5 /111. BD*( 2) C 1 - C 4 0.87 0.54 0.021 3. BD ( 1) C 1 - H 5 /118. BD*( 1) C 3 - C 4 3.62 1.08 0.056 3. BD ( 1) C 1 - H 5 /123. BD*( 1) C 9 - C 12 2.65 0.87 0.043 4. BD ( 1) C 1 - C 9 / 61. RY*( 2) C 4 1.38 1.30 0.038 4. BD ( 1) C 1 - C 9 / 76. RY*( 3) C 12 0.67 1.27 0.026 4. BD ( 1) C 1 - C 9 /110. BD*( 1) C 1 - C 4 1.52 1.18 0.038 4. BD ( 1) C 1 - C 9 /112. BD*( 1) C 1 - H 5 0.50 1.11 0.021 4. BD ( 1) C 1 - C 9 /120. BD*( 1) C 4 - H 8 2.52 1.11 0.047 4. BD ( 1) C 1 - C 9 /121. BD*( 1) C 9 - H 10 0.66 1.07 0.024 4. BD ( 1) C 1 - C 9 /122. BD*( 1) C 9 - H 11 0.68 1.07 0.024 4. BD ( 1) C 1 - C 9 /123. BD*( 1) C 9 - C 12 0.62 0.97 0.022 4. BD ( 1) C 1 - C 9 /124. BD*( 1) C 12 - H 13 0.54 1.07 0.022 4. BD ( 1) C 1 - C 9 /125. BD*( 1) C 12 - H 14 0.56 1.07 0.022 5. BD ( 1) C 2 - C 3 / 60. RY*( 1) C 4 1.17 1.76 0.041 5. BD ( 1) C 2 - C 3 / 61. RY*( 2) C 4 1.10 1.38 0.035 5. BD ( 1) C 2 - C 3 / 74. RY*( 1) C 12 0.95 1.56 0.035 5. BD ( 1) C 2 - C 3 /115. BD*( 2) C 2 - C 3 0.73 0.72 0.022 5. BD ( 1) C 2 - C 3 /116. BD*( 1) C 2 - H 6 1.28 1.19 0.035 5. BD ( 1) C 2 - C 3 /117. BD*( 1) C 2 - C 12 1.16 1.09 0.032 5. BD ( 1) C 2 - C 3 /118. BD*( 1) C 3 - C 4 2.70 1.26 0.052 5. BD ( 1) C 2 - C 3 /119. BD*( 1) C 3 - H 7 1.38 1.19 0.036 5. BD ( 1) C 2 - C 3 /120. BD*( 1) C 4 - H 8 2.10 1.19 0.045 5. BD ( 1) C 2 - C 3 /125. BD*( 1) C 12 - H 14 1.05 1.15 0.031 6. BD ( 2) C 2 - C 3 / 62. RY*( 3) C 4 0.94 1.11 0.032 6. BD ( 2) C 2 - C 3 /111. BD*( 2) C 1 - C 4 18.16 0.27 0.064 6. BD ( 2) C 2 - C 3 /115. BD*( 2) C 2 - C 3 0.82 0.27 0.014 6. BD ( 2) C 2 - C 3 /124. BD*( 1) C 12 - H 13 1.70 0.70 0.034 6. BD ( 2) C 2 - C 3 /125. BD*( 1) C 12 - H 14 1.24 0.70 0.029 7. BD ( 1) C 2 - H 6 / 56. RY*( 1) C 3 0.84 1.58 0.033 7. BD ( 1) C 2 - H 6 /114. BD*( 1) C 2 - C 3 1.16 1.08 0.032 7. BD ( 1) C 2 - H 6 /115. BD*( 2) C 2 - C 3 0.87 0.54 0.021 7. BD ( 1) C 2 - H 6 /118. BD*( 1) C 3 - C 4 3.62 1.08 0.056 7. BD ( 1) C 2 - H 6 /123. BD*( 1) C 9 - C 12 2.65 0.87 0.043 8. BD ( 1) C 2 - C 12 / 57. RY*( 2) C 3 1.38 1.30 0.038 8. BD ( 1) C 2 - C 12 / 70. RY*( 3) C 9 0.67 1.27 0.026 8. BD ( 1) C 2 - C 12 /114. BD*( 1) C 2 - C 3 1.52 1.18 0.038 8. BD ( 1) C 2 - C 12 /116. BD*( 1) C 2 - H 6 0.50 1.11 0.021 8. BD ( 1) C 2 - C 12 /119. BD*( 1) C 3 - H 7 2.52 1.11 0.047 8. BD ( 1) C 2 - C 12 /121. BD*( 1) C 9 - H 10 0.56 1.07 0.022 8. BD ( 1) C 2 - C 12 /122. BD*( 1) C 9 - H 11 0.54 1.07 0.022 8. BD ( 1) C 2 - C 12 /123. BD*( 1) C 9 - C 12 0.62 0.97 0.022 8. BD ( 1) C 2 - C 12 /124. BD*( 1) C 12 - H 13 0.68 1.07 0.024 8. BD ( 1) C 2 - C 12 /125. BD*( 1) C 12 - H 14 0.66 1.07 0.024 9. BD ( 1) C 3 - C 4 / 48. RY*( 1) C 1 1.15 1.71 0.040 9. BD ( 1) C 3 - C 4 / 49. RY*( 2) C 1 0.96 1.40 0.033 9. BD ( 1) C 3 - C 4 / 52. RY*( 1) C 2 1.15 1.71 0.040 9. BD ( 1) C 3 - C 4 / 53. RY*( 2) C 2 0.96 1.40 0.033 9. BD ( 1) C 3 - C 4 /110. BD*( 1) C 1 - C 4 2.53 1.24 0.050 9. BD ( 1) C 3 - C 4 /112. BD*( 1) C 1 - H 5 2.29 1.17 0.046 9. BD ( 1) C 3 - C 4 /114. BD*( 1) C 2 - C 3 2.53 1.24 0.050 9. BD ( 1) C 3 - C 4 /116. BD*( 1) C 2 - H 6 2.29 1.17 0.046 9. BD ( 1) C 3 - C 4 /119. BD*( 1) C 3 - H 7 1.08 1.17 0.032 9. BD ( 1) C 3 - C 4 /120. BD*( 1) C 4 - H 8 1.08 1.17 0.032 10. BD ( 1) C 3 - H 7 / 52. RY*( 1) C 2 0.84 1.54 0.032 10. BD ( 1) C 3 - H 7 / 60. RY*( 1) C 4 0.95 1.57 0.035 10. BD ( 1) C 3 - H 7 /110. BD*( 1) C 1 - C 4 3.28 1.07 0.053 10. BD ( 1) C 3 - H 7 /111. BD*( 2) C 1 - C 4 0.63 0.53 0.018 10. BD ( 1) C 3 - H 7 /114. BD*( 1) C 2 - C 3 1.31 1.07 0.033 10. BD ( 1) C 3 - H 7 /117. BD*( 1) C 2 - C 12 4.17 0.90 0.055 10. BD ( 1) C 3 - H 7 /118. BD*( 1) C 3 - C 4 1.05 1.07 0.030 11. BD ( 1) C 4 - H 8 / 48. RY*( 1) C 1 0.84 1.54 0.032 11. BD ( 1) C 4 - H 8 / 56. RY*( 1) C 3 0.95 1.57 0.035 11. BD ( 1) C 4 - H 8 /110. BD*( 1) C 1 - C 4 1.31 1.07 0.033 11. BD ( 1) C 4 - H 8 /113. BD*( 1) C 1 - C 9 4.17 0.90 0.055 11. BD ( 1) C 4 - H 8 /114. BD*( 1) C 2 - C 3 3.28 1.07 0.053 11. BD ( 1) C 4 - H 8 /115. BD*( 2) C 2 - C 3 0.63 0.53 0.018 11. BD ( 1) C 4 - H 8 /118. BD*( 1) C 3 - C 4 1.05 1.07 0.030 12. BD ( 1) C 9 - H 10 / 74. RY*( 1) C 12 0.78 1.36 0.029 12. BD ( 1) C 9 - H 10 /110. BD*( 1) C 1 - C 4 2.99 1.05 0.050 12. BD ( 1) C 9 - H 10 /117. BD*( 1) C 2 - C 12 0.94 0.89 0.026 12. BD ( 1) C 9 - H 10 /124. BD*( 1) C 12 - H 13 0.61 0.95 0.021 13. BD ( 1) C 9 - H 11 /111. BD*( 2) C 1 - C 4 6.50 0.51 0.055 13. BD ( 1) C 9 - H 11 /117. BD*( 1) C 2 - C 12 0.97 0.88 0.026 13. BD ( 1) C 9 - H 11 /125. BD*( 1) C 12 - H 14 0.72 0.94 0.023 14. BD ( 1) C 9 - C 12 / 49. RY*( 2) C 1 0.72 1.30 0.027 14. BD ( 1) C 9 - C 12 / 53. RY*( 2) C 2 0.72 1.30 0.027 14. BD ( 1) C 9 - C 12 /112. BD*( 1) C 1 - H 5 2.04 1.06 0.042 14. BD ( 1) C 9 - C 12 /113. BD*( 1) C 1 - C 9 0.64 0.97 0.022 14. BD ( 1) C 9 - C 12 /116. BD*( 1) C 2 - H 6 2.04 1.06 0.042 14. BD ( 1) C 9 - C 12 /117. BD*( 1) C 2 - C 12 0.64 0.97 0.022 14. BD ( 1) C 9 - C 12 /121. BD*( 1) C 9 - H 10 0.59 1.03 0.022 14. BD ( 1) C 9 - C 12 /122. BD*( 1) C 9 - H 11 0.60 1.03 0.022 14. BD ( 1) C 9 - C 12 /124. BD*( 1) C 12 - H 13 0.60 1.03 0.022 14. BD ( 1) C 9 - C 12 /125. BD*( 1) C 12 - H 14 0.59 1.03 0.022 15. BD ( 1) C 12 - H 13 /113. BD*( 1) C 1 - C 9 0.97 0.88 0.026 15. BD ( 1) C 12 - H 13 /115. BD*( 2) C 2 - C 3 6.50 0.51 0.055 15. BD ( 1) C 12 - H 13 /121. BD*( 1) C 9 - H 10 0.72 0.94 0.023 16. BD ( 1) C 12 - H 14 / 68. RY*( 1) C 9 0.78 1.36 0.029 16. BD ( 1) C 12 - H 14 /113. BD*( 1) C 1 - C 9 0.94 0.89 0.026 16. BD ( 1) C 12 - H 14 /114. BD*( 1) C 2 - C 3 2.99 1.05 0.050 16. BD ( 1) C 12 - H 14 /122. BD*( 1) C 9 - H 11 0.61 0.95 0.021 29. CR ( 1) C 1 / 60. RY*( 1) C 4 0.63 11.13 0.075 29. CR ( 1) C 1 / 61. RY*( 2) C 4 1.54 10.76 0.115 29. CR ( 1) C 1 / 64. RY*( 1) H 5 0.68 10.68 0.076 29. CR ( 1) C 1 / 70. RY*( 3) C 9 1.37 10.72 0.108 29. CR ( 1) C 1 /110. BD*( 1) C 1 - C 4 0.61 10.63 0.072 29. CR ( 1) C 1 /111. BD*( 2) C 1 - C 4 0.81 10.09 0.087 29. CR ( 1) C 1 /118. BD*( 1) C 3 - C 4 0.65 10.63 0.074 29. CR ( 1) C 1 /120. BD*( 1) C 4 - H 8 0.54 10.56 0.068 30. CR ( 1) C 2 / 56. RY*( 1) C 3 0.63 11.13 0.075 30. CR ( 1) C 2 / 57. RY*( 2) C 3 1.54 10.76 0.115 30. CR ( 1) C 2 / 65. RY*( 1) H 6 0.68 10.68 0.076 30. CR ( 1) C 2 / 76. RY*( 3) C 12 1.37 10.72 0.108 30. CR ( 1) C 2 /114. BD*( 1) C 2 - C 3 0.61 10.63 0.072 30. CR ( 1) C 2 /115. BD*( 2) C 2 - C 3 0.81 10.09 0.087 30. CR ( 1) C 2 /118. BD*( 1) C 3 - C 4 0.65 10.63 0.074 30. CR ( 1) C 2 /119. BD*( 1) C 3 - H 7 0.54 10.56 0.068 31. CR ( 1) C 3 / 53. RY*( 2) C 2 3.26 10.76 0.167 31. CR ( 1) C 3 / 61. RY*( 2) C 4 1.71 10.72 0.121 31. CR ( 1) C 3 / 62. RY*( 3) C 4 0.68 10.90 0.077 31. CR ( 1) C 3 / 66. RY*( 1) H 7 0.66 10.63 0.075 31. CR ( 1) C 3 /110. BD*( 1) C 1 - C 4 0.61 10.59 0.072 31. CR ( 1) C 3 /114. BD*( 1) C 2 - C 3 0.52 10.59 0.067 31. CR ( 1) C 3 /116. BD*( 1) C 2 - H 6 0.54 10.52 0.068 31. CR ( 1) C 3 /117. BD*( 1) C 2 - C 12 0.64 10.43 0.073 32. CR ( 1) C 4 / 49. RY*( 2) C 1 3.26 10.76 0.167 32. CR ( 1) C 4 / 57. RY*( 2) C 3 1.71 10.72 0.121 32. CR ( 1) C 4 / 58. RY*( 3) C 3 0.68 10.90 0.077 32. CR ( 1) C 4 / 67. RY*( 1) H 8 0.66 10.63 0.075 32. CR ( 1) C 4 /110. BD*( 1) C 1 - C 4 0.52 10.59 0.067 32. CR ( 1) C 4 /112. BD*( 1) C 1 - H 5 0.54 10.52 0.068 32. CR ( 1) C 4 /113. BD*( 1) C 1 - C 9 0.64 10.43 0.073 32. CR ( 1) C 4 /114. BD*( 1) C 2 - C 3 0.61 10.59 0.072 33. CR ( 1) C 9 / 48. RY*( 1) C 1 0.52 11.08 0.068 33. CR ( 1) C 9 / 49. RY*( 2) C 1 0.79 10.78 0.082 33. CR ( 1) C 9 / 51. RY*( 4) C 1 0.64 11.24 0.076 33. CR ( 1) C 9 / 72. RY*( 1) H 10 0.55 10.73 0.069 33. CR ( 1) C 9 / 73. RY*( 1) H 11 0.57 10.70 0.070 33. CR ( 1) C 9 / 76. RY*( 3) C 12 0.66 10.71 0.075 34. CR ( 1) C 12 / 52. RY*( 1) C 2 0.52 11.08 0.068 34. CR ( 1) C 12 / 53. RY*( 2) C 2 0.79 10.78 0.082 34. CR ( 1) C 12 / 55. RY*( 4) C 2 0.64 11.24 0.076 34. CR ( 1) C 12 / 70. RY*( 3) C 9 0.66 10.71 0.075 34. CR ( 1) C 12 / 78. RY*( 1) H 13 0.57 10.70 0.070 34. CR ( 1) C 12 / 79. RY*( 1) H 14 0.55 10.73 0.069 111. BD*( 2) C 1 - C 4 / 50. RY*( 3) C 1 0.61 0.87 0.055 111. BD*( 2) C 1 - C 4 / 62. RY*( 3) C 4 0.84 0.84 0.064 111. BD*( 2) C 1 - C 4 /113. BD*( 1) C 1 - C 9 0.73 0.37 0.038 111. BD*( 2) C 1 - C 4 /122. BD*( 1) C 9 - H 11 0.84 0.43 0.044 115. BD*( 2) C 2 - C 3 / 54. RY*( 3) C 2 0.61 0.87 0.055 115. BD*( 2) C 2 - C 3 / 58. RY*( 3) C 3 0.84 0.84 0.064 115. BD*( 2) C 2 - C 3 /117. BD*( 1) C 2 - C 12 0.73 0.37 0.038 115. BD*( 2) C 2 - C 3 /124. BD*( 1) C 12 - H 13 0.84 0.43 0.044 from unit 1 to unit 2 1. BD ( 1) C 1 - C 4 / 86. RY*( 3) C 16 0.16 1.74 0.015 1. BD ( 1) C 1 - C 4 / 87. RY*( 4) C 16 0.16 1.36 0.013 1. BD ( 1) C 1 - C 4 / 92. RY*( 1) C 18 0.36 1.72 0.022 1. BD ( 1) C 1 - C 4 / 93. RY*( 2) C 18 0.37 1.59 0.022 1. BD ( 1) C 1 - C 4 / 94. RY*( 3) C 18 0.19 1.72 0.016 1. BD ( 1) C 1 - C 4 /135. BD*( 2) C 18 - C 20 0.88 0.71 0.025 2. BD ( 2) C 1 - C 4 / 93. RY*( 2) C 18 0.09 1.14 0.010 2. BD ( 2) C 1 - C 4 / 94. RY*( 3) C 18 0.44 1.27 0.024 2. BD ( 2) C 1 - C 4 /128. BD*( 1) C 16 - C 18 0.10 0.67 0.008 2. BD ( 2) C 1 - C 4 /130. BD*( 2) C 16 - O 19 1.72 0.25 0.019 2. BD ( 2) C 1 - C 4 /133. BD*( 2) C 17 - O 21 0.05 0.25 0.003 2. BD ( 2) C 1 - C 4 /135. BD*( 2) C 18 - C 20 16.67 0.26 0.058 3. BD ( 1) C 1 - H 5 / 94. RY*( 3) C 18 0.32 1.54 0.020 3. BD ( 1) C 1 - H 5 /134. BD*( 1) C 18 - C 20 0.09 1.06 0.009 3. BD ( 1) C 1 - H 5 /135. BD*( 2) C 18 - C 20 1.17 0.53 0.025 4. BD ( 1) C 1 - C 9 / 87. RY*( 4) C 16 0.09 1.27 0.009 4. BD ( 1) C 1 - C 9 / 92. RY*( 1) C 18 0.32 1.64 0.021 4. BD ( 1) C 1 - C 9 / 93. RY*( 2) C 18 0.32 1.51 0.020 4. BD ( 1) C 1 - C 9 / 94. RY*( 3) C 18 0.45 1.64 0.024 4. BD ( 1) C 1 - C 9 /108. RY*( 1) H 22 0.07 1.22 0.008 4. BD ( 1) C 1 - C 9 /135. BD*( 2) C 18 - C 20 1.61 0.63 0.031 5. BD ( 1) C 2 - C 3 / 90. RY*( 3) C 17 0.16 1.74 0.015 5. BD ( 1) C 2 - C 3 / 91. RY*( 4) C 17 0.16 1.36 0.013 5. BD ( 1) C 2 - C 3 /100. RY*( 1) C 20 0.36 1.72 0.022 5. BD ( 1) C 2 - C 3 /101. RY*( 2) C 20 0.37 1.59 0.022 5. BD ( 1) C 2 - C 3 /102. RY*( 3) C 20 0.19 1.72 0.016 5. BD ( 1) C 2 - C 3 /135. BD*( 2) C 18 - C 20 0.88 0.71 0.025 6. BD ( 2) C 2 - C 3 /101. RY*( 2) C 20 0.09 1.14 0.010 6. BD ( 2) C 2 - C 3 /102. RY*( 3) C 20 0.44 1.27 0.024 6. BD ( 2) C 2 - C 3 /130. BD*( 2) C 16 - O 19 0.05 0.25 0.003 6. BD ( 2) C 2 - C 3 /131. BD*( 1) C 17 - C 20 0.10 0.67 0.008 6. BD ( 2) C 2 - C 3 /133. BD*( 2) C 17 - O 21 1.72 0.25 0.019 6. BD ( 2) C 2 - C 3 /135. BD*( 2) C 18 - C 20 16.67 0.26 0.058 7. BD ( 1) C 2 - H 6 /102. RY*( 3) C 20 0.32 1.54 0.020 7. BD ( 1) C 2 - H 6 /134. BD*( 1) C 18 - C 20 0.09 1.06 0.009 7. BD ( 1) C 2 - H 6 /135. BD*( 2) C 18 - C 20 1.17 0.53 0.025 8. BD ( 1) C 2 - C 12 / 91. RY*( 4) C 17 0.09 1.27 0.009 8. BD ( 1) C 2 - C 12 /100. RY*( 1) C 20 0.32 1.64 0.021 8. BD ( 1) C 2 - C 12 /101. RY*( 2) C 20 0.32 1.51 0.020 8. BD ( 1) C 2 - C 12 /102. RY*( 3) C 20 0.45 1.64 0.024 8. BD ( 1) C 2 - C 12 /109. RY*( 1) H 23 0.07 1.22 0.008 8. BD ( 1) C 2 - C 12 /135. BD*( 2) C 18 - C 20 1.61 0.63 0.031 9. BD ( 1) C 3 - C 4 / 86. RY*( 3) C 16 0.08 1.72 0.011 9. BD ( 1) C 3 - C 4 / 90. RY*( 3) C 17 0.08 1.72 0.011 10. BD ( 1) C 3 - H 7 / 91. RY*( 4) C 17 0.10 1.17 0.010 10. BD ( 1) C 3 - H 7 /133. BD*( 2) C 17 - O 21 0.12 0.51 0.007 11. BD ( 1) C 4 - H 8 / 87. RY*( 4) C 16 0.10 1.17 0.010 11. BD ( 1) C 4 - H 8 /130. BD*( 2) C 16 - O 19 0.12 0.51 0.007 12. BD ( 1) C 9 - H 10 / 92. RY*( 1) C 18 0.12 1.52 0.012 12. BD ( 1) C 9 - H 10 / 93. RY*( 2) C 18 0.09 1.39 0.010 12. BD ( 1) C 9 - H 10 /128. BD*( 1) C 16 - C 18 0.10 0.92 0.009 12. BD ( 1) C 9 - H 10 /136. BD*( 1) C 18 - H 22 0.13 0.97 0.010 13. BD ( 1) C 9 - H 11 / 92. RY*( 1) C 18 0.08 1.51 0.010 13. BD ( 1) C 9 - H 11 / 93. RY*( 2) C 18 0.05 1.38 0.008 14. BD ( 1) C 9 - C 12 / 92. RY*( 1) C 18 0.12 1.60 0.012 14. BD ( 1) C 9 - C 12 /100. RY*( 1) C 20 0.12 1.60 0.012 15. BD ( 1) C 12 - H 13 /100. RY*( 1) C 20 0.08 1.51 0.010 15. BD ( 1) C 12 - H 13 /101. RY*( 2) C 20 0.05 1.38 0.008 16. BD ( 1) C 12 - H 14 /100. RY*( 1) C 20 0.12 1.52 0.012 16. BD ( 1) C 12 - H 14 /101. RY*( 2) C 20 0.09 1.39 0.010 16. BD ( 1) C 12 - H 14 /131. BD*( 1) C 17 - C 20 0.10 0.92 0.009 16. BD ( 1) C 12 - H 14 /137. BD*( 1) C 20 - H 23 0.13 0.97 0.010 29. CR ( 1) C 1 / 94. RY*( 3) C 18 0.08 11.09 0.027 29. CR ( 1) C 1 /135. BD*( 2) C 18 - C 20 0.39 10.08 0.063 30. CR ( 1) C 2 /102. RY*( 3) C 20 0.08 11.09 0.027 30. CR ( 1) C 2 /135. BD*( 2) C 18 - C 20 0.39 10.08 0.063 111. BD*( 2) C 1 - C 4 / 94. RY*( 3) C 18 0.05 1.00 0.017 111. BD*( 2) C 1 - C 4 /126. BD*( 1) O 15 - C 16 0.10 0.22 0.009 111. BD*( 2) C 1 - C 4 /128. BD*( 1) C 16 - C 18 0.05 0.40 0.010 111. BD*( 2) C 1 - C 4 /136. BD*( 1) C 18 - H 22 0.12 0.45 0.018 115. BD*( 2) C 2 - C 3 /102. RY*( 3) C 20 0.05 1.00 0.017 115. BD*( 2) C 2 - C 3 /127. BD*( 1) O 15 - C 17 0.10 0.22 0.009 115. BD*( 2) C 2 - C 3 /131. BD*( 1) C 17 - C 20 0.05 0.40 0.010 115. BD*( 2) C 2 - C 3 /137. BD*( 1) C 20 - H 23 0.12 0.45 0.018 from unit 2 to unit 1 19. BD ( 1) C 16 - C 18 / 48. RY*( 1) C 1 0.06 1.71 0.009 19. BD ( 1) C 16 - C 18 / 49. RY*( 2) C 1 0.21 1.40 0.015 19. BD ( 1) C 16 - C 18 / 50. RY*( 3) C 1 0.45 1.57 0.024 19. BD ( 1) C 16 - C 18 / 51. RY*( 4) C 1 0.07 1.86 0.010 19. BD ( 1) C 16 - C 18 / 62. RY*( 3) C 4 0.26 1.54 0.018 19. BD ( 1) C 16 - C 18 / 68. RY*( 1) C 9 0.11 1.54 0.011 19. BD ( 1) C 16 - C 18 / 69. RY*( 2) C 9 0.13 1.40 0.012 19. BD ( 1) C 16 - C 18 /111. BD*( 2) C 1 - C 4 0.75 0.70 0.022 21. BD ( 2) C 16 - O 19 /113. BD*( 1) C 1 - C 9 0.08 0.75 0.007 22. BD ( 1) C 17 - C 20 / 52. RY*( 1) C 2 0.06 1.71 0.009 22. BD ( 1) C 17 - C 20 / 53. RY*( 2) C 2 0.21 1.40 0.015 22. BD ( 1) C 17 - C 20 / 54. RY*( 3) C 2 0.45 1.57 0.024 22. BD ( 1) C 17 - C 20 / 55. RY*( 4) C 2 0.07 1.86 0.010 22. BD ( 1) C 17 - C 20 / 58. RY*( 3) C 3 0.26 1.54 0.018 22. BD ( 1) C 17 - C 20 / 74. RY*( 1) C 12 0.11 1.54 0.011 22. BD ( 1) C 17 - C 20 / 75. RY*( 2) C 12 0.13 1.40 0.012 22. BD ( 1) C 17 - C 20 /115. BD*( 2) C 2 - C 3 0.75 0.70 0.022 24. BD ( 2) C 17 - O 21 /117. BD*( 1) C 2 - C 12 0.08 0.75 0.007 25. BD ( 1) C 18 - C 20 / 48. RY*( 1) C 1 0.19 1.74 0.016 25. BD ( 1) C 18 - C 20 / 49. RY*( 2) C 1 0.14 1.43 0.013 25. BD ( 1) C 18 - C 20 / 52. RY*( 1) C 2 0.19 1.74 0.016 25. BD ( 1) C 18 - C 20 / 53. RY*( 2) C 2 0.14 1.43 0.013 25. BD ( 1) C 18 - C 20 / 58. RY*( 3) C 3 0.05 1.57 0.008 25. BD ( 1) C 18 - C 20 / 62. RY*( 3) C 4 0.05 1.57 0.008 25. BD ( 1) C 18 - C 20 / 68. RY*( 1) C 9 0.06 1.57 0.009 25. BD ( 1) C 18 - C 20 / 74. RY*( 1) C 12 0.06 1.57 0.009 25. BD ( 1) C 18 - C 20 /111. BD*( 2) C 1 - C 4 0.70 0.73 0.022 25. BD ( 1) C 18 - C 20 /115. BD*( 2) C 2 - C 3 0.70 0.73 0.022 26. BD ( 2) C 18 - C 20 / 50. RY*( 3) C 1 0.40 1.15 0.021 26. BD ( 2) C 18 - C 20 / 54. RY*( 3) C 2 0.40 1.15 0.021 26. BD ( 2) C 18 - C 20 /111. BD*( 2) C 1 - C 4 10.58 0.28 0.049 26. BD ( 2) C 18 - C 20 /113. BD*( 1) C 1 - C 9 0.19 0.65 0.011 26. BD ( 2) C 18 - C 20 /115. BD*( 2) C 2 - C 3 10.58 0.28 0.049 26. BD ( 2) C 18 - C 20 /117. BD*( 1) C 2 - C 12 0.19 0.65 0.011 26. BD ( 2) C 18 - C 20 /122. BD*( 1) C 9 - H 11 0.30 0.71 0.014 26. BD ( 2) C 18 - C 20 /124. BD*( 1) C 12 - H 13 0.30 0.71 0.014 27. BD ( 1) C 18 - H 22 / 50. RY*( 3) C 1 0.31 1.43 0.019 27. BD ( 1) C 18 - H 22 / 51. RY*( 4) C 1 0.19 1.72 0.016 27. BD ( 1) C 18 - H 22 / 62. RY*( 3) C 4 0.06 1.40 0.008 27. BD ( 1) C 18 - H 22 / 69. RY*( 2) C 9 0.16 1.26 0.013 27. BD ( 1) C 18 - H 22 /110. BD*( 1) C 1 - C 4 0.07 1.10 0.008 27. BD ( 1) C 18 - H 22 /111. BD*( 2) C 1 - C 4 3.15 0.56 0.040 27. BD ( 1) C 18 - H 22 /113. BD*( 1) C 1 - C 9 0.06 0.93 0.007 27. BD ( 1) C 18 - H 22 /121. BD*( 1) C 9 - H 10 0.07 0.99 0.008 27. BD ( 1) C 18 - H 22 /122. BD*( 1) C 9 - H 11 0.11 0.99 0.009 28. BD ( 1) C 20 - H 23 / 54. RY*( 3) C 2 0.31 1.43 0.019 28. BD ( 1) C 20 - H 23 / 55. RY*( 4) C 2 0.19 1.72 0.016 28. BD ( 1) C 20 - H 23 / 58. RY*( 3) C 3 0.06 1.40 0.008 28. BD ( 1) C 20 - H 23 / 75. RY*( 2) C 12 0.16 1.26 0.013 28. BD ( 1) C 20 - H 23 /114. BD*( 1) C 2 - C 3 0.07 1.10 0.008 28. BD ( 1) C 20 - H 23 /115. BD*( 2) C 2 - C 3 3.15 0.56 0.040 28. BD ( 1) C 20 - H 23 /117. BD*( 1) C 2 - C 12 0.06 0.93 0.007 28. BD ( 1) C 20 - H 23 /124. BD*( 1) C 12 - H 13 0.11 0.99 0.009 28. BD ( 1) C 20 - H 23 /125. BD*( 1) C 12 - H 14 0.07 0.99 0.008 38. CR ( 1) C 18 / 50. RY*( 3) C 1 0.09 10.96 0.028 38. CR ( 1) C 18 /111. BD*( 2) C 1 - C 4 0.44 10.09 0.064 40. CR ( 1) C 20 / 54. RY*( 3) C 2 0.09 10.96 0.028 40. CR ( 1) C 20 /115. BD*( 2) C 2 - C 3 0.44 10.09 0.064 43. LP ( 2) O 15 /111. BD*( 2) C 1 - C 4 0.25 0.32 0.008 43. LP ( 2) O 15 /115. BD*( 2) C 2 - C 3 0.25 0.32 0.008 130. BD*( 2) C 16 - O 19 /111. BD*( 2) C 1 - C 4 0.97 0.02 0.008 133. BD*( 2) C 17 - O 21 /115. BD*( 2) C 2 - C 3 0.97 0.02 0.008 135. BD*( 2) C 18 - C 20 / 50. RY*( 3) C 1 0.09 0.88 0.018 135. BD*( 2) C 18 - C 20 / 54. RY*( 3) C 2 0.09 0.88 0.018 135. BD*( 2) C 18 - C 20 /111. BD*( 2) C 1 - C 4 96.07 0.01 0.059 135. BD*( 2) C 18 - C 20 /113. BD*( 1) C 1 - C 9 0.09 0.38 0.011 135. BD*( 2) C 18 - C 20 /115. BD*( 2) C 2 - C 3 96.05 0.01 0.059 135. BD*( 2) C 18 - C 20 /117. BD*( 1) C 2 - C 12 0.09 0.38 0.011 135. BD*( 2) C 18 - C 20 /122. BD*( 1) C 9 - H 11 0.06 0.44 0.011 135. BD*( 2) C 18 - C 20 /124. BD*( 1) C 12 - H 13 0.06 0.44 0.011 within unit 2 17. BD ( 1) O 15 - C 16 / 85. RY*( 2) C 16 0.60 1.58 0.027 17. BD ( 1) O 15 - C 16 / 89. RY*( 2) C 17 2.50 1.58 0.056 17. BD ( 1) O 15 - C 16 /132. BD*( 1) C 17 - O 21 3.29 1.39 0.060 17. BD ( 1) O 15 - C 16 /136. BD*( 1) C 18 - H 22 1.61 1.30 0.041 18. BD ( 1) O 15 - C 17 / 85. RY*( 2) C 16 2.50 1.58 0.056 18. BD ( 1) O 15 - C 17 / 89. RY*( 2) C 17 0.60 1.58 0.027 18. BD ( 1) O 15 - C 17 /129. BD*( 1) C 16 - O 19 3.29 1.39 0.060 18. BD ( 1) O 15 - C 17 /137. BD*( 1) C 20 - H 23 1.61 1.30 0.041 19. BD ( 1) C 16 - C 18 / 96. RY*( 1) O 19 1.19 1.81 0.042 19. BD ( 1) C 16 - C 18 /100. RY*( 1) C 20 1.02 1.70 0.037 19. BD ( 1) C 16 - C 18 /129. BD*( 1) C 16 - O 19 1.40 1.25 0.037 19. BD ( 1) C 16 - C 18 /134. BD*( 1) C 18 - C 20 1.61 1.21 0.039 19. BD ( 1) C 16 - C 18 /136. BD*( 1) C 18 - H 22 0.65 1.16 0.025 19. BD ( 1) C 16 - C 18 /137. BD*( 1) C 20 - H 23 3.62 1.16 0.058 20. BD ( 1) C 16 - O 19 / 84. RY*( 1) C 16 2.09 1.70 0.053 20. BD ( 1) C 16 - O 19 /127. BD*( 1) O 15 - C 17 0.86 1.33 0.031 20. BD ( 1) C 16 - O 19 /128. BD*( 1) C 16 - C 18 1.68 1.51 0.046 21. BD ( 2) C 16 - O 19 /130. BD*( 2) C 16 - O 19 0.71 0.37 0.015 21. BD ( 2) C 16 - O 19 /135. BD*( 2) C 18 - C 20 4.40 0.37 0.040 22. BD ( 1) C 17 - C 20 / 92. RY*( 1) C 18 1.02 1.70 0.037 22. BD ( 1) C 17 - C 20 /104. RY*( 1) O 21 1.19 1.81 0.042 22. BD ( 1) C 17 - C 20 /132. BD*( 1) C 17 - O 21 1.40 1.25 0.037 22. BD ( 1) C 17 - C 20 /134. BD*( 1) C 18 - C 20 1.61 1.21 0.039 22. BD ( 1) C 17 - C 20 /136. BD*( 1) C 18 - H 22 3.62 1.16 0.058 22. BD ( 1) C 17 - C 20 /137. BD*( 1) C 20 - H 23 0.65 1.16 0.025 23. BD ( 1) C 17 - O 21 / 88. RY*( 1) C 17 2.09 1.70 0.053 23. BD ( 1) C 17 - O 21 /126. BD*( 1) O 15 - C 16 0.86 1.33 0.031 23. BD ( 1) C 17 - O 21 /131. BD*( 1) C 17 - C 20 1.68 1.51 0.046 24. BD ( 2) C 17 - O 21 /133. BD*( 2) C 17 - O 21 0.71 0.37 0.015 24. BD ( 2) C 17 - O 21 /135. BD*( 2) C 18 - C 20 4.40 0.37 0.040 25. BD ( 1) C 18 - C 20 / 85. RY*( 2) C 16 1.47 1.46 0.042 25. BD ( 1) C 18 - C 20 / 89. RY*( 2) C 17 1.47 1.46 0.042 25. BD ( 1) C 18 - C 20 /126. BD*( 1) O 15 - C 16 0.56 0.96 0.021 25. BD ( 1) C 18 - C 20 /127. BD*( 1) O 15 - C 17 0.56 0.96 0.021 25. BD ( 1) C 18 - C 20 /128. BD*( 1) C 16 - C 18 0.87 1.14 0.028 25. BD ( 1) C 18 - C 20 /129. BD*( 1) C 16 - O 19 4.05 1.28 0.064 25. BD ( 1) C 18 - C 20 /131. BD*( 1) C 17 - C 20 0.87 1.14 0.028 25. BD ( 1) C 18 - C 20 /132. BD*( 1) C 17 - O 21 4.05 1.28 0.064 25. BD ( 1) C 18 - C 20 /136. BD*( 1) C 18 - H 22 1.83 1.19 0.042 25. BD ( 1) C 18 - C 20 /137. BD*( 1) C 20 - H 23 1.83 1.19 0.042 26. BD ( 2) C 18 - C 20 /130. BD*( 2) C 16 - O 19 23.31 0.26 0.070 26. BD ( 2) C 18 - C 20 /133. BD*( 2) C 17 - O 21 23.31 0.26 0.070 27. BD ( 1) C 18 - H 22 / 84. RY*( 1) C 16 0.99 1.16 0.030 27. BD ( 1) C 18 - H 22 /100. RY*( 1) C 20 0.86 1.56 0.033 27. BD ( 1) C 18 - H 22 /126. BD*( 1) O 15 - C 16 2.29 0.79 0.039 27. BD ( 1) C 18 - H 22 /128. BD*( 1) C 16 - C 18 0.62 0.97 0.022 27. BD ( 1) C 18 - H 22 /131. BD*( 1) C 17 - C 20 1.99 0.97 0.040 27. BD ( 1) C 18 - H 22 /134. BD*( 1) C 18 - C 20 2.03 1.08 0.042 28. BD ( 1) C 20 - H 23 / 88. RY*( 1) C 17 0.99 1.16 0.030 28. BD ( 1) C 20 - H 23 / 92. RY*( 1) C 18 0.86 1.56 0.033 28. BD ( 1) C 20 - H 23 /127. BD*( 1) O 15 - C 17 2.29 0.79 0.039 28. BD ( 1) C 20 - H 23 /128. BD*( 1) C 16 - C 18 1.99 0.97 0.040 28. BD ( 1) C 20 - H 23 /131. BD*( 1) C 17 - C 20 0.62 0.97 0.022 28. BD ( 1) C 20 - H 23 /134. BD*( 1) C 18 - C 20 2.03 1.08 0.042 35. CR ( 1) O 15 / 85. RY*( 2) C 16 2.48 19.71 0.198 35. CR ( 1) O 15 / 89. RY*( 2) C 17 2.48 19.71 0.198 36. CR ( 1) C 16 / 92. RY*( 1) C 18 1.14 11.22 0.101 36. CR ( 1) C 16 /126. BD*( 1) O 15 - C 16 0.84 10.45 0.087 36. CR ( 1) C 16 /127. BD*( 1) O 15 - C 17 0.63 10.45 0.075 36. CR ( 1) C 16 /128. BD*( 1) C 16 - C 18 0.73 10.63 0.080 37. CR ( 1) C 17 /100. RY*( 1) C 20 1.14 11.22 0.101 37. CR ( 1) C 17 /126. BD*( 1) O 15 - C 16 0.63 10.45 0.075 37. CR ( 1) C 17 /127. BD*( 1) O 15 - C 17 0.84 10.45 0.087 37. CR ( 1) C 17 /131. BD*( 1) C 17 - C 20 0.73 10.63 0.080 38. CR ( 1) C 18 / 84. RY*( 1) C 16 0.78 10.69 0.082 38. CR ( 1) C 18 / 85. RY*( 2) C 16 1.14 10.82 0.099 38. CR ( 1) C 18 / 86. RY*( 3) C 16 0.57 11.11 0.071 38. CR ( 1) C 18 /101. RY*( 2) C 20 2.26 10.96 0.141 38. CR ( 1) C 18 /108. RY*( 1) H 22 0.77 10.67 0.081 38. CR ( 1) C 18 /129. BD*( 1) C 16 - O 19 0.98 10.63 0.092 38. CR ( 1) C 18 /134. BD*( 1) C 18 - C 20 0.83 10.60 0.084 38. CR ( 1) C 18 /135. BD*( 2) C 18 - C 20 0.96 10.08 0.098 38. CR ( 1) C 18 /137. BD*( 1) C 20 - H 23 0.84 10.54 0.084 39. CR ( 1) O 19 / 84. RY*( 1) C 16 8.07 19.48 0.355 39. CR ( 1) O 19 /128. BD*( 1) C 16 - C 18 0.84 19.29 0.115 40. CR ( 1) C 20 / 88. RY*( 1) C 17 0.78 10.69 0.082 40. CR ( 1) C 20 / 89. RY*( 2) C 17 1.14 10.82 0.099 40. CR ( 1) C 20 / 90. RY*( 3) C 17 0.57 11.11 0.071 40. CR ( 1) C 20 / 93. RY*( 2) C 18 2.26 10.96 0.141 40. CR ( 1) C 20 /109. RY*( 1) H 23 0.77 10.67 0.081 40. CR ( 1) C 20 /132. BD*( 1) C 17 - O 21 0.98 10.63 0.092 40. CR ( 1) C 20 /134. BD*( 1) C 18 - C 20 0.83 10.60 0.084 40. CR ( 1) C 20 /135. BD*( 2) C 18 - C 20 0.96 10.08 0.098 40. CR ( 1) C 20 /136. BD*( 1) C 18 - H 22 0.84 10.54 0.084 41. CR ( 1) O 21 / 88. RY*( 1) C 17 8.07 19.48 0.355 41. CR ( 1) O 21 /131. BD*( 1) C 17 - C 20 0.84 19.29 0.115 42. LP ( 1) O 15 / 85. RY*( 2) C 16 3.60 1.32 0.062 42. LP ( 1) O 15 / 89. RY*( 2) C 17 3.60 1.32 0.062 42. LP ( 1) O 15 /128. BD*( 1) C 16 - C 18 3.06 1.00 0.050 42. LP ( 1) O 15 /129. BD*( 1) C 16 - O 19 0.66 1.13 0.025 42. LP ( 1) O 15 /131. BD*( 1) C 17 - C 20 3.06 1.00 0.050 42. LP ( 1) O 15 /132. BD*( 1) C 17 - O 21 0.66 1.13 0.025 43. LP ( 2) O 15 /130. BD*( 2) C 16 - O 19 36.69 0.30 0.094 43. LP ( 2) O 15 /133. BD*( 2) C 17 - O 21 36.69 0.30 0.094 44. LP ( 1) O 19 / 84. RY*( 1) C 16 17.60 1.29 0.135 44. LP ( 1) O 19 /126. BD*( 1) O 15 - C 16 1.36 0.91 0.032 44. LP ( 1) O 19 /128. BD*( 1) C 16 - C 18 3.80 1.09 0.058 45. LP ( 2) O 19 /126. BD*( 1) O 15 - C 16 42.37 0.49 0.130 45. LP ( 2) O 19 /128. BD*( 1) C 16 - C 18 16.34 0.67 0.096 46. LP ( 1) O 21 / 88. RY*( 1) C 17 17.60 1.29 0.135 46. LP ( 1) O 21 /127. BD*( 1) O 15 - C 17 1.36 0.91 0.032 46. LP ( 1) O 21 /131. BD*( 1) C 17 - C 20 3.80 1.09 0.058 47. LP ( 2) O 21 /127. BD*( 1) O 15 - C 17 42.37 0.49 0.130 47. LP ( 2) O 21 /131. BD*( 1) C 17 - C 20 16.34 0.67 0.096 126. BD*( 1) O 15 - C 16 / 80. RY*( 1) O 15 0.66 1.56 0.109 126. BD*( 1) O 15 - C 16 / 83. RY*( 4) O 15 0.65 1.19 0.095 126. BD*( 1) O 15 - C 16 / 85. RY*( 2) C 16 0.59 0.50 0.057 126. BD*( 1) O 15 - C 16 / 86. RY*( 3) C 16 0.51 0.80 0.068 126. BD*( 1) O 15 - C 16 /131. BD*( 1) C 17 - C 20 0.66 0.18 0.031 126. BD*( 1) O 15 - C 16 /134. BD*( 1) C 18 - C 20 1.22 0.29 0.061 126. BD*( 1) O 15 - C 16 /136. BD*( 1) C 18 - H 22 0.90 0.23 0.046 127. BD*( 1) O 15 - C 17 / 80. RY*( 1) O 15 0.66 1.56 0.109 127. BD*( 1) O 15 - C 17 / 83. RY*( 4) O 15 0.65 1.19 0.095 127. BD*( 1) O 15 - C 17 / 89. RY*( 2) C 17 0.59 0.50 0.057 127. BD*( 1) O 15 - C 17 / 90. RY*( 3) C 17 0.51 0.80 0.068 127. BD*( 1) O 15 - C 17 /128. BD*( 1) C 16 - C 18 0.66 0.18 0.031 127. BD*( 1) O 15 - C 17 /134. BD*( 1) C 18 - C 20 1.22 0.29 0.061 127. BD*( 1) O 15 - C 17 /137. BD*( 1) C 20 - H 23 0.90 0.23 0.046 130. BD*( 2) C 16 - O 19 / 97. RY*( 2) O 19 1.18 1.07 0.091 133. BD*( 2) C 17 - O 21 /105. RY*( 2) O 21 1.18 1.07 0.091 135. BD*( 2) C 18 - C 20 / 94. RY*( 3) C 18 0.68 1.01 0.053 135. BD*( 2) C 18 - C 20 /102. RY*( 3) C 20 0.68 1.01 0.053 135. BD*( 2) C 18 - C 20 /136. BD*( 1) C 18 - H 22 0.93 0.47 0.041 135. BD*( 2) C 18 - C 20 /137. BD*( 1) C 20 - H 23 0.93 0.47 0.041 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C6H8) 1. BD ( 1) C 1 - C 4 1.98246 -0.72661 118(g),119(v),120(g),112(g) 56(v),113(g),57(v),135(r) 121(v),68(v),111(g),93(r) 92(r),94(r),87(r),86(r) 130(r) 2. BD ( 2) C 1 - C 4 1.61874 -0.27460 115(v),135(r),122(v),130(r) 121(v),58(v),111(g),94(r) 128(r),93(r) 3. BD ( 1) C 1 - H 5 1.98227 -0.54789 118(v),123(v),135(r),110(g) 111(g),60(v),94(r),134(r) 4. BD ( 1) C 1 - C 9 1.97980 -0.64560 120(v),135(r),110(g),61(v) 122(g),76(v),121(g),123(g) 125(v),124(v),94(r),92(r) 93(r),87(r),108(r) 5. BD ( 1) C 2 - C 3 1.98246 -0.72661 118(g),120(v),119(g),116(g) 60(v),117(g),61(v),135(r) 125(v),74(v),115(g),101(r) 100(r),102(r),91(r),90(r) 133(r) 6. BD ( 2) C 2 - C 3 1.61874 -0.27460 111(v),135(r),124(v),133(r) 125(v),62(v),115(g),102(r) 131(r),101(r) 7. BD ( 1) C 2 - H 6 1.98227 -0.54789 118(v),123(v),135(r),114(g) 115(g),56(v),102(r),134(r) 8. BD ( 1) C 2 - C 12 1.97980 -0.64560 119(v),135(r),114(g),57(v) 124(g),70(v),125(g),123(g) 121(v),122(v),102(r),100(r) 101(r),91(r),109(r) 9. BD ( 1) C 3 - C 4 1.97982 -0.70693 110(g),114(g),112(v),116(v) 48(v),52(v),119(g),120(g) 49(v),53(v),86(r),90(r) 10. BD ( 1) C 3 - H 7 1.97645 -0.53687 117(v),110(v),114(g),118(g) 60(v),52(v),111(v),133(r) 91(r) 11. BD ( 1) C 4 - H 8 1.97645 -0.53687 113(v),114(v),110(g),118(g) 56(v),48(v),115(v),130(r) 87(r) 12. BD ( 1) C 9 - H 10 1.98339 -0.52352 110(v),117(v),74(v),124(v) 136(r),92(r),128(r),93(r) 13. BD ( 1) C 9 - H 11 1.96554 -0.51715 111(v),117(v),125(v),92(r) 93(r) 14. BD ( 1) C 9 - C 12 1.98130 -0.60484 112(v),116(v),49(v),53(v) 113(g),117(g),122(g),124(g) 121(g),125(g),92(r),100(r) 15. BD ( 1) C 12 - H 13 1.96554 -0.51715 115(v),113(v),121(v),100(r) 101(r) 16. BD ( 1) C 12 - H 14 1.98339 -0.52352 114(v),113(v),68(v),122(v) 137(r),100(r),131(r),101(r) 29. CR ( 1) C 1 1.99898 -10.09825 61(v),70(v),111(g),64(v) 118(v),60(v),110(g),120(v) 135(r),94(r) 30. CR ( 1) C 2 1.99898 -10.09825 57(v),76(v),115(g),65(v) 118(v),56(v),114(g),119(v) 135(r),102(r) 31. CR ( 1) C 3 1.99886 -10.06353 53(v),61(v),62(v),66(v) 117(v),110(v),116(v),114(g) 32. CR ( 1) C 4 1.99886 -10.06353 49(v),57(v),58(v),67(v) 113(v),114(v),112(v),110(g) 33. CR ( 1) C 9 1.99914 -10.08172 49(v),76(v),51(v),73(v) 72(v),48(v) 34. CR ( 1) C 12 1.99914 -10.08172 53(v),70(v),55(v),78(v) 79(v),52(v) 48. RY*( 1) C 1 0.00385 1.00232 49. RY*( 2) C 1 0.00268 0.69656 50. RY*( 3) C 1 0.00187 0.86537 51. RY*( 4) C 1 0.00067 1.15494 52. RY*( 1) C 2 0.00385 1.00232 53. RY*( 2) C 2 0.00268 0.69656 54. RY*( 3) C 2 0.00187 0.86535 55. RY*( 4) C 2 0.00067 1.15493 56. RY*( 1) C 3 0.00459 1.03009 57. RY*( 2) C 3 0.00268 0.65692 58. RY*( 3) C 3 0.00132 0.83260 59. RY*( 4) C 3 0.00040 0.87701 60. RY*( 1) C 4 0.00459 1.03009 61. RY*( 2) C 4 0.00268 0.65692 62. RY*( 3) C 4 0.00132 0.83258 63. RY*( 4) C 4 0.00040 0.87702 64. RY*( 1) H 5 0.00152 0.57720 65. RY*( 1) H 6 0.00152 0.57720 66. RY*( 1) H 7 0.00099 0.56259 67. RY*( 1) H 8 0.00099 0.56259 68. RY*( 1) C 9 0.00354 0.83721 69. RY*( 2) C 9 0.00181 0.69193 70. RY*( 3) C 9 0.00123 0.62509 71. RY*( 4) C 9 0.00037 1.37612 72. RY*( 1) H 10 0.00154 0.64701 73. RY*( 1) H 11 0.00156 0.62263 74. RY*( 1) C 12 0.00354 0.83720 75. RY*( 2) C 12 0.00181 0.69193 76. RY*( 3) C 12 0.00123 0.62509 77. RY*( 4) C 12 0.00037 1.37612 78. RY*( 1) H 13 0.00156 0.62263 79. RY*( 1) H 14 0.00154 0.64701 110. BD*( 1) C 1 - C 4 0.01581 0.53006 111. BD*( 2) C 1 - C 4 0.27511 -0.00381 115(v),135(r),62(g),122(v) 113(g),50(g),130(r),136(r) 126(r),94(r) 112. BD*( 1) C 1 - H 5 0.01169 0.45941 113. BD*( 1) C 1 - C 9 0.01712 0.36169 114. BD*( 1) C 2 - C 3 0.01581 0.53006 115. BD*( 2) C 2 - C 3 0.27510 -0.00381 111(v),135(r),58(g),124(v) 117(g),54(g),133(r),137(r) 127(r),102(r) 116. BD*( 1) C 2 - H 6 0.01169 0.45941 117. BD*( 1) C 2 - C 12 0.01712 0.36169 118. BD*( 1) C 3 - C 4 0.01725 0.53424 119. BD*( 1) C 3 - H 7 0.01293 0.46239 120. BD*( 1) C 4 - H 8 0.01293 0.46239 121. BD*( 1) C 9 - H 10 0.01152 0.42372 122. BD*( 1) C 9 - H 11 0.01317 0.42155 123. BD*( 1) C 9 - C 12 0.01604 0.32038 124. BD*( 1) C 12 - H 13 0.01317 0.42155 125. BD*( 1) C 12 - H 14 0.01152 0.42373 ------------------------------- Total Lewis 42.93236 ( 98.1499%) Valence non-Lewis 0.74801 ( 1.7101%) Rydberg non-Lewis 0.06123 ( 0.1400%) ------------------------------- Total unit 1 43.74161 (100.0000%) Charge unit 1 0.25839 Molecular unit 2 (C4H2O3) 17. BD ( 1) O 15 - C 16 1.98779 -0.85262 132(v),89(v),136(v),85(g) 18. BD ( 1) O 15 - C 17 1.98779 -0.85262 129(v),85(v),137(v),89(g) 19. BD ( 1) C 16 - C 18 1.98317 -0.70712 137(v),134(g),129(g),96(v) 100(v),111(r),136(g),135(g) 50(r),62(r),49(r),69(r) 68(r),51(r),48(r) 20. BD ( 1) C 16 - O 19 1.99663 -1.10981 84(g),128(g),127(v) 21. BD ( 2) C 16 - O 19 1.97956 -0.39231 135(v),130(g),113(r) 22. BD ( 1) C 17 - C 20 1.98317 -0.70712 136(v),134(g),132(g),104(v) 92(v),115(r),137(g),135(g) 54(r),58(r),53(r),75(r) 74(r),55(r),52(r) 23. BD ( 1) C 17 - O 21 1.99663 -1.10981 88(g),131(g),126(v) 24. BD ( 2) C 17 - O 21 1.97956 -0.39231 135(v),133(g),117(r) 25. BD ( 1) C 18 - C 20 1.97906 -0.73754 129(v),132(v),136(g),137(g) 85(v),89(v),128(g),131(g) 111(r),115(r),126(v),127(v) 48(r),52(r),49(r),53(r) 68(r),74(r),58(r),62(r) 26. BD ( 2) C 18 - C 20 1.68066 -0.28379 133(v),130(v),111(r),115(r) 50(r),54(r),122(r),124(r) 113(r),117(r) 27. BD ( 1) C 18 - H 22 1.97302 -0.56857 111(r),126(v),134(g),131(v) 84(v),100(v),128(g),50(r) 51(r),69(r),122(r),121(r) 110(r),113(r),62(r) 28. BD ( 1) C 20 - H 23 1.97302 -0.56857 115(r),127(v),134(g),128(v) 88(v),92(v),131(g),54(r) 55(r),75(r),124(r),125(r) 114(r),117(r),58(r) 35. CR ( 1) O 15 1.99974 -18.98818 85(v),89(v) 36. CR ( 1) C 16 1.99913 -10.22555 92(v),126(g),128(g),127(v) 37. CR ( 1) C 17 1.99913 -10.22555 100(v),127(g),131(g),126(v) 38. CR ( 1) C 18 1.99881 -10.09379 101(v),135(g),85(v),129(v) 137(v),134(g),84(v),108(v) 86(v),111(r),50(r) 39. CR ( 1) O 19 1.99974 -18.88705 84(v),128(v) 40. CR ( 1) C 20 1.99881 -10.09378 93(v),135(g),89(v),132(v) 136(v),134(g),88(v),109(v) 90(v),115(r),54(r) 41. CR ( 1) O 21 1.99974 -18.88705 88(v),131(v) 42. LP ( 1) O 15 1.96987 -0.59666 85(v),89(v),128(v),131(v) 129(v),132(v) 43. LP ( 2) O 15 1.74748 -0.32508 130(v),133(v),111(r),115(r) 44. LP ( 1) O 19 1.97621 -0.69372 84(v),128(v),126(v) 45. LP ( 2) O 19 1.82685 -0.27024 126(v),128(v) 46. LP ( 1) O 21 1.97621 -0.69372 88(v),131(v),127(v) 47. LP ( 2) O 21 1.82685 -0.27024 127(v),131(v) 80. RY*( 1) O 15 0.00235 1.78476 81. RY*( 2) O 15 0.00100 1.11196 82. RY*( 3) O 15 0.00062 1.03488 83. RY*( 4) O 15 0.00054 1.40931 84. RY*( 1) C 16 0.01797 0.59340 85. RY*( 2) C 16 0.00860 0.72276 86. RY*( 3) C 16 0.00203 1.01722 87. RY*( 4) C 16 0.00105 0.62886 88. RY*( 1) C 17 0.01797 0.59339 89. RY*( 2) C 17 0.00860 0.72276 90. RY*( 3) C 17 0.00203 1.01722 91. RY*( 4) C 17 0.00105 0.62885 92. RY*( 1) C 18 0.00394 0.99581 93. RY*( 2) C 18 0.00272 0.86248 94. RY*( 3) C 18 0.00192 0.99596 95. RY*( 4) C 18 0.00083 0.89078 96. RY*( 1) O 19 0.00164 1.10279 97. RY*( 2) O 19 0.00072 1.04627 98. RY*( 3) O 19 0.00051 1.80006 99. RY*( 4) O 19 0.00011 1.04086 100. RY*( 1) C 20 0.00394 0.99580 101. RY*( 2) C 20 0.00272 0.86248 102. RY*( 3) C 20 0.00192 0.99593 103. RY*( 4) C 20 0.00083 0.89080 104. RY*( 1) O 21 0.00164 1.10279 105. RY*( 2) O 21 0.00072 1.04626 106. RY*( 3) O 21 0.00051 1.80006 107. RY*( 4) O 21 0.00011 1.04086 108. RY*( 1) H 22 0.00115 0.57833 109. RY*( 1) H 23 0.00115 0.57833 126. BD*( 1) O 15 - C 16 0.13750 0.22088 127(g),134(v),136(v),80(g) 83(g),85(g),86(g) 127. BD*( 1) O 15 - C 17 0.13750 0.22088 126(g),134(v),137(v),80(g) 83(g),89(g),90(g) 128. BD*( 1) C 16 - C 18 0.06234 0.39963 129. BD*( 1) C 16 - O 19 0.01423 0.53810 130. BD*( 2) C 16 - O 19 0.24385 -0.02710 133(r),135(v),97(g),111(r) 131. BD*( 1) C 17 - C 20 0.06234 0.39964 132. BD*( 1) C 17 - O 21 0.01423 0.53810 133. BD*( 2) C 17 - O 21 0.24385 -0.02710 130(r),135(v),105(g),115(r) 134. BD*( 1) C 18 - C 20 0.01294 0.50761 135. BD*( 2) C 18 - C 20 0.38787 -0.01866 133(v),130(v),111(r),115(r) 136(g),137(g),102(g),94(g) 50(r),54(r),113(r),117(r) 122(r),124(r) 136. BD*( 1) C 18 - H 22 0.01610 0.45104 137. BD*( 1) C 20 - H 23 0.01610 0.45104 ------------------------------- Total Lewis 48.81863 ( 97.1353%) Valence non-Lewis 1.34886 ( 2.6839%) Rydberg non-Lewis 0.09090 ( 0.1809%) ------------------------------- Total unit 2 50.25839 (100.0000%) Charge unit 2 -0.25839 1|1|UNPC-UNK|SP|RB3LYP|6-31G|C10H10O3|PCUSER|25-Mar-2011|0||# rb3lyp/6 -31g geom=connectivity pop=(nbo,full) gfprint||Title Card Required||0, 1|C,0,-1.3086931,1.36964562,0.29939016|C,0,-1.3087662,-1.36966763,0.29 933495|C,0,-0.92260764,-0.70224924,1.4649364|C,0,-0.92257172,0.7021598 7,1.46496664|H,0,-1.15199856,2.44291418,0.22850847|H,0,-1.15212203,-2. 44293906,0.2284053|H,0,-0.42183487,-1.24250135,2.26188814|H,0,-0.42177 02,1.24235003,2.26194231|C,0,-2.40289321,0.78149012,-0.57579226|H,0,-2 .33131495,1.17507864,-1.59534202|H,0,-3.3630098,1.14249531,-0.18171263 |C,0,-2.40291341,-0.78141734,-0.57584978|H,0,-3.36305605,-1.14242883,- 0.18183941|H,0,-2.33130225,-1.1749231,-1.59542674|O,0,2.09167874,0.000 00966,0.37705349|C,0,1.50288359,1.16522506,-0.21660116|C,0,1.5028995,- 1.16521789,-0.21660727|C,0,0.38043853,0.70152433,-1.05648824|O,0,1.926 75755,2.28792723,0.01565714|C,0,0.38045936,-0.70153038,-1.05650144|O,0 ,1.92678895,-2.28791337,0.01565301|H,0,-0.00742012,1.33669205,-1.83902 29|H,0,-0.00738731,-1.33670105,-1.83903771||Version=IA32W-G03RevE.01|S tate=1-A|HF=-612.495423|RMSD=8.030e-006|Thermal=0.|Dipole=-2.6554068,- 0.0000232,-0.7460348|PG=C01 [X(C10H10O3)]||@ A SLIP OF THE FOOT YOU MAY SOON RECOVER, BUT A SLIP OF THE TONGUE YOU MAY NEVER GET OVER. -- BEN FRANKLIN Job cpu time: 0 days 0 hours 0 minutes 58.0 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 03 at Fri Mar 25 14:31:29 2011.