Entering Link 1 = C:\G03W\l1.exe PID= 188. 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 23-Mar-2011 ****************************************** %mem=250MB %chk=H:\Lab\New folder (2)\exo_endo\exo_gfprint_6-31G.chk ------------------------------------------------------- # rb3lyp/6-31g geom=connectivity pop=(full,nbo) 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 1.47966 1.16263 -0.20508 O 2.05441 0.00023 0.40842 C 1.48 -1.16242 -0.20503 C 0.41436 -0.70368 -1.11746 C 0.41414 0.70356 -1.11756 H 0.11286 -1.33382 -1.93892 H 0.11267 1.33337 -1.93928 O 1.86392 2.28807 0.07882 O 1.86472 -2.2877 0.07888 C -1.40615 1.371 0.10133 C -1.40572 -1.37136 0.1023 H -1.27331 -2.44486 -0.00453 H -1.27429 2.44454 -0.00625 C -2.33663 0.70173 -0.69905 C -2.33641 -0.70293 -0.69858 C -1.02574 0.78181 1.44909 C -1.02518 -0.78106 1.44954 H -0.06783 -1.18114 1.79489 H -1.77183 -1.14001 2.17138 H -0.06884 1.18278 1.79462 H -1.77299 1.14065 2.17036 H -2.88762 1.24105 -1.46449 H -2.88718 -1.24298 -1.46366 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.479655 1.162634 -0.205076 2 8 0 2.054406 0.000230 0.408421 3 6 0 1.480004 -1.162424 -0.205031 4 6 0 0.414356 -0.703683 -1.117462 5 6 0 0.414143 0.703555 -1.117563 6 1 0 0.112864 -1.333820 -1.938920 7 1 0 0.112670 1.333366 -1.939279 8 8 0 1.863921 2.288071 0.078825 9 8 0 1.864720 -2.287704 0.078877 10 6 0 -1.406149 1.371003 0.101328 11 6 0 -1.405725 -1.371362 0.102299 12 1 0 -1.273310 -2.444858 -0.004533 13 1 0 -1.274286 2.444535 -0.006248 14 6 0 -2.336633 0.701729 -0.699054 15 6 0 -2.336407 -0.702932 -0.698582 16 6 0 -1.025738 0.781814 1.449085 17 6 0 -1.025177 -0.781061 1.449539 18 1 0 -0.067835 -1.181143 1.794894 19 1 0 -1.771830 -1.140008 2.171378 20 1 0 -0.068835 1.182782 1.794621 21 1 0 -1.772992 1.140649 2.170356 22 1 0 -2.887616 1.241055 -1.464489 23 1 0 -2.887182 -1.242978 -1.463658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.434538 0.000000 3 C 2.325058 1.434582 0.000000 4 C 2.334620 2.348101 1.476001 0.000000 5 C 1.476043 2.348139 2.334663 1.407238 0.000000 6 H 3.332659 3.325551 2.214683 1.078315 2.217272 7 H 2.214782 3.325551 3.332595 2.217198 1.078316 8 O 1.222647 2.319295 3.483372 3.533119 2.458432 9 O 3.483352 2.319315 1.222647 2.458436 3.533168 10 C 2.909496 3.734805 3.852530 3.017285 2.290119 11 C 3.852406 3.734633 2.909560 2.290482 3.017493 12 H 4.542360 4.150022 3.043941 2.668055 3.741502 13 H 3.044174 4.150514 4.542663 3.741335 2.667738 14 C 3.875630 4.582557 4.276195 3.117401 2.782431 15 C 4.276239 4.582481 3.875528 2.782474 3.117576 16 C 3.026263 3.343822 3.576997 3.296625 2.943988 17 C 3.576295 3.343378 3.026380 2.944102 3.296322 18 H 3.447883 2.796758 2.529003 2.990367 3.502399 19 H 4.639165 4.364430 4.027685 3.973193 4.358249 20 H 2.529232 2.797880 3.449276 3.503206 2.990609 21 H 4.027763 4.365083 4.639892 4.358417 3.973037 22 H 4.545914 5.428722 5.141892 3.847786 3.363165 23 H 5.142010 5.428586 4.545652 3.363160 3.848054 6 7 8 9 10 6 H 0.000000 7 H 2.667186 0.000000 8 O 4.500621 2.837443 0.000000 9 O 2.837323 4.500532 4.575774 0.000000 10 C 3.712961 2.544073 3.396304 4.907670 0.000000 11 C 2.544425 3.713370 4.907401 3.396475 2.742365 12 H 2.626354 4.465329 5.678889 3.143070 3.819640 13 H 4.464905 2.625824 3.143257 5.679322 1.086937 14 C 3.417713 2.817128 4.556998 5.214715 1.397977 15 C 2.816982 3.418160 5.214711 4.556909 2.409656 16 C 4.153421 3.616793 3.535046 4.433301 1.519311 17 C 3.616951 4.153262 4.432303 3.535561 2.567916 18 H 3.741301 4.505484 4.325739 2.811399 3.342559 19 H 4.525946 5.154263 5.417489 4.349743 3.274753 20 H 4.506177 3.741341 2.810901 4.327434 2.165890 21 H 5.154183 4.525700 4.349508 5.418565 2.113886 22 H 3.982204 3.039024 5.104426 6.117093 2.159494 23 H 3.038816 3.982823 6.117233 5.104061 3.387556 11 12 13 14 15 11 C 0.000000 12 H 1.086895 0.000000 13 H 3.819703 4.889394 0.000000 14 C 2.409660 3.393232 2.155443 0.000000 15 C 1.397991 2.155501 3.393225 1.404661 0.000000 16 C 2.567955 3.547635 2.223603 2.517809 2.921438 17 C 1.519318 2.223537 3.547653 2.921478 2.517906 18 H 2.165874 2.507605 4.224356 3.861662 3.404780 19 H 2.113917 2.585681 4.223572 3.456932 2.957440 20 H 3.342885 4.224629 2.507641 3.404811 3.861847 21 H 3.274438 4.223232 2.585814 2.957001 3.456448 22 H 3.387558 4.280586 2.485491 1.086437 2.160910 23 H 2.159495 2.485587 4.280564 2.160928 1.086436 16 17 18 19 20 16 C 0.000000 17 C 1.562875 0.000000 18 H 2.211417 1.093545 0.000000 19 H 2.184436 1.098811 1.745575 0.000000 20 H 1.093542 2.211414 2.363925 2.904736 0.000000 21 H 1.098810 2.184439 2.905039 2.280658 1.745595 22 H 3.488038 4.006145 4.943864 4.487089 4.309376 23 H 4.006099 3.488144 4.309374 3.803696 4.944065 21 22 23 21 H 0.000000 22 H 3.803231 0.000000 23 H 4.486553 2.484033 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 1.479655 1.162634 -0.205076 2 8 0 2.054406 0.000230 0.408421 3 6 0 1.480004 -1.162424 -0.205031 4 6 0 0.414356 -0.703683 -1.117462 5 6 0 0.414143 0.703555 -1.117563 6 1 0 0.112864 -1.333820 -1.938920 7 1 0 0.112670 1.333366 -1.939279 8 8 0 1.863921 2.288071 0.078825 9 8 0 1.864720 -2.287704 0.078877 10 6 0 -1.406149 1.371003 0.101328 11 6 0 -1.405725 -1.371362 0.102299 12 1 0 -1.273310 -2.444858 -0.004533 13 1 0 -1.274286 2.444535 -0.006248 14 6 0 -2.336633 0.701729 -0.699054 15 6 0 -2.336407 -0.702932 -0.698582 16 6 0 -1.025738 0.781814 1.449085 17 6 0 -1.025177 -0.781061 1.449539 18 1 0 -0.067835 -1.181143 1.794894 19 1 0 -1.771830 -1.140008 2.171378 20 1 0 -0.068835 1.182782 1.794621 21 1 0 -1.772992 1.140649 2.170356 22 1 0 -2.887616 1.241055 -1.464489 23 1 0 -2.887182 -1.242978 -1.463658 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1707402 0.8582257 0.6543718 Standard basis: 6-31G (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 2.796142731587 2.197060620188 -0.387537591230 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 2.796142731587 2.197060620188 -0.387537591230 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 2.796142731587 2.197060620188 -0.387537591230 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom O2 Shell 4 S 6 bf 10 - 10 3.882265049243 0.000435361616 0.771803817239 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 O2 Shell 5 SP 3 bf 11 - 14 3.882265049243 0.000435361616 0.771803817239 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 O2 Shell 6 SP 1 bf 15 - 18 3.882265049243 0.000435361616 0.771803817239 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 7 S 6 bf 19 - 19 2.796802740848 -2.196662585448 -0.387452553554 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 2.796802740848 -2.196662585448 -0.387452553554 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 2.796802740848 -2.196662585448 -0.387452553554 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 10 S 6 bf 28 - 28 0.783019604161 -1.329767892070 -2.111697391935 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 0.783019604161 -1.329767892070 -2.111697391935 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 0.783019604161 -1.329767892070 -2.111697391935 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 13 S 6 bf 37 - 37 0.782616799451 1.329526741048 -2.111888254274 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 14 SP 3 bf 38 - 41 0.782616799451 1.329526741048 -2.111888254274 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 15 SP 1 bf 42 - 45 0.782616799451 1.329526741048 -2.111888254274 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom H6 Shell 16 S 3 bf 46 - 46 0.213282382909 -2.520554398104 -3.664028155837 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 17 S 1 bf 47 - 47 0.213282382909 -2.520554398104 -3.664028155837 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 18 S 3 bf 48 - 48 0.212915226771 2.519697068071 -3.664706567519 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 19 S 1 bf 49 - 49 0.212915226771 2.519697068071 -3.664706567519 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 20 S 6 bf 50 - 50 3.522300052639 4.323826684565 0.148957585711 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 O8 Shell 21 SP 3 bf 51 - 54 3.522300052639 4.323826684565 0.148957585711 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 O8 Shell 22 SP 1 bf 55 - 58 3.522300052639 4.323826684565 0.148957585711 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 23 S 6 bf 59 - 59 3.523810915096 -4.323133687561 0.149055851470 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 O9 Shell 24 SP 3 bf 60 - 63 3.523810915096 -4.323133687561 0.149055851470 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 O9 Shell 25 SP 1 bf 64 - 67 3.523810915096 -4.323133687561 0.149055851470 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 26 S 6 bf 68 - 68 -2.657236956743 2.590820379371 0.191482111800 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 C10 Shell 27 SP 3 bf 69 - 72 -2.657236956743 2.590820379371 0.191482111800 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 C10 Shell 28 SP 1 bf 73 - 76 -2.657236956743 2.590820379371 0.191482111800 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 29 S 6 bf 77 - 77 -2.656435145194 -2.591498826725 0.193317035876 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 C11 Shell 30 SP 3 bf 78 - 81 -2.656435145194 -2.591498826725 0.193317035876 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 C11 Shell 31 SP 1 bf 82 - 85 -2.656435145194 -2.591498826725 0.193317035876 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom H12 Shell 32 S 3 bf 86 - 86 -2.406206801713 -4.620112386845 -0.008566205360 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 33 S 1 bf 87 - 87 -2.406206801713 -4.620112386845 -0.008566205360 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 34 S 3 bf 88 - 88 -2.408052219209 4.619502043472 -0.011807085680 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 35 S 1 bf 89 - 89 -2.408052219209 4.619502043472 -0.011807085680 0.1612777588D+00 0.1000000000D+01 Atom C14 Shell 36 S 6 bf 90 - 90 -4.415596893167 1.326075514618 -1.321020784104 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 C14 Shell 37 SP 3 bf 91 - 94 -4.415596893167 1.326075514618 -1.321020784104 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 C14 Shell 38 SP 1 bf 95 - 98 -4.415596893167 1.326075514618 -1.321020784104 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 39 S 6 bf 99 - 99 -4.415169522000 -1.328349294253 -1.320128833369 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 C15 Shell 40 SP 3 bf 100 - 103 -4.415169522000 -1.328349294253 -1.320128833369 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 C15 Shell 41 SP 1 bf 104 - 107 -4.415169522000 -1.328349294253 -1.320128833369 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 42 S 6 bf 108 - 108 -1.938364182235 1.477414525735 2.738373925848 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 43 SP 3 bf 109 - 112 -1.938364182235 1.477414525735 2.738373925848 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 44 SP 1 bf 113 - 116 -1.938364182235 1.477414525735 2.738373925848 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 45 S 6 bf 117 - 117 -1.937303716066 -1.475991432588 2.739231861513 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 46 SP 3 bf 118 - 121 -1.937303716066 -1.475991432588 2.739231861513 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 47 SP 1 bf 122 - 125 -1.937303716066 -1.475991432588 2.739231861513 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom H18 Shell 48 S 3 bf 126 - 126 -0.128189295445 -2.232036698857 3.391858287185 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 49 S 1 bf 127 - 127 -0.128189295445 -2.232036698857 3.391858287185 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 50 S 3 bf 128 - 128 -3.348273443306 -2.154303181007 4.103309978783 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 51 S 1 bf 129 - 129 -3.348273443306 -2.154303181007 4.103309978783 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 52 S 3 bf 130 - 130 -0.130079516163 2.235134492430 3.391342373053 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 53 S 1 bf 131 - 131 -0.130079516163 2.235134492430 3.391342373053 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 54 S 3 bf 132 - 132 -3.350469781311 2.155514294562 4.101378678674 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 55 S 1 bf 133 - 133 -3.350469781311 2.155514294562 4.101378678674 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 56 S 3 bf 134 - 134 -5.456804053017 2.345253917373 -2.767483439703 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 -5.456804053017 2.345253917373 -2.767483439703 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 58 S 3 bf 136 - 136 -5.455983399190 -2.348888519301 -2.765913058388 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 -5.455983399190 -2.348888519301 -2.765913058388 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 809.6764753279 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. SCF Done: E(RB+HF-LYP) = -612.491086276 A.U. after 8 cycles Convg = 0.6383D-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 -- -19.20430 -19.16345 -19.16342 -10.33968 -10.33962 Alpha occ. eigenvalues -- -10.23487 -10.23479 -10.23222 -10.23181 -10.21403 Alpha occ. eigenvalues -- -10.21360 -10.20873 -10.20865 -1.13004 -1.08109 Alpha occ. eigenvalues -- -1.03812 -0.87863 -0.82770 -0.77622 -0.77530 Alpha occ. eigenvalues -- -0.69946 -0.64578 -0.62923 -0.61789 -0.57811 Alpha occ. eigenvalues -- -0.54161 -0.51081 -0.50938 -0.49551 -0.46431 Alpha occ. eigenvalues -- -0.45793 -0.44939 -0.44385 -0.44362 -0.43403 Alpha occ. eigenvalues -- -0.42463 -0.41564 -0.38930 -0.37582 -0.37431 Alpha occ. eigenvalues -- -0.36053 -0.34923 -0.31864 -0.30472 -0.27990 Alpha occ. eigenvalues -- -0.26884 -0.24742 Alpha virt. eigenvalues -- -0.09164 -0.05755 0.02477 0.02654 0.06703 Alpha virt. eigenvalues -- 0.08651 0.09516 0.10985 0.11370 0.11664 Alpha virt. eigenvalues -- 0.14183 0.14639 0.16173 0.16465 0.16813 Alpha virt. eigenvalues -- 0.18434 0.20735 0.20827 0.21951 0.22726 Alpha virt. eigenvalues -- 0.26525 0.27529 0.30549 0.32022 0.38124 Alpha virt. eigenvalues -- 0.39187 0.40816 0.44213 0.47889 0.49416 Alpha virt. eigenvalues -- 0.50136 0.53385 0.54323 0.55343 0.56670 Alpha virt. eigenvalues -- 0.58432 0.59483 0.60020 0.61308 0.61980 Alpha virt. eigenvalues -- 0.64042 0.64572 0.65056 0.65819 0.69292 Alpha virt. eigenvalues -- 0.71118 0.71127 0.73846 0.77309 0.79642 Alpha virt. eigenvalues -- 0.80355 0.81811 0.81826 0.83013 0.84408 Alpha virt. eigenvalues -- 0.85637 0.87135 0.87251 0.88384 0.88976 Alpha virt. eigenvalues -- 0.92268 0.93036 0.93079 0.96063 0.97365 Alpha virt. eigenvalues -- 0.98375 1.00634 1.03531 1.04710 1.06495 Alpha virt. eigenvalues -- 1.08222 1.09250 1.10613 1.14624 1.16500 Alpha virt. eigenvalues -- 1.19766 1.24576 1.27083 1.27697 1.32783 Alpha virt. eigenvalues -- 1.35739 1.39804 1.48555 1.55902 1.58168 Alpha virt. eigenvalues -- 1.84779 1.85092 2.00568 2.10885 2.34183 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.20430 -19.16345 -19.16342 -10.33968 -10.33962 1 1 C 1S -0.00003 0.00027 0.00015 0.73712 0.66877 2 2S -0.00037 0.00135 -0.00009 0.02839 0.02294 3 2PX 0.00027 0.00023 0.00000 0.00010 0.00003 4 2PY -0.00052 -0.00043 -0.00006 -0.00023 0.00008 5 2PZ 0.00010 -0.00002 -0.00015 0.00056 0.00048 6 3S 0.00613 0.00642 0.00696 -0.02217 -0.01267 7 3PX 0.00127 0.00397 0.00270 0.00886 0.00327 8 3PY -0.00649 0.01402 0.00819 0.01185 0.00033 9 3PZ 0.00224 0.00357 0.00215 0.00587 0.00124 10 2 O 1S 0.99519 0.00001 0.00064 0.00000 0.00008 11 2S 0.03060 -0.00001 -0.00033 0.00002 0.00032 12 2PX -0.00158 0.00000 0.00012 0.00001 0.00011 13 2PY 0.00000 0.00011 0.00000 0.00004 0.00000 14 2PZ -0.00161 0.00000 0.00013 0.00000 0.00007 15 3S -0.02379 0.00004 0.00185 0.00002 0.00050 16 3PX 0.00437 -0.00003 -0.00139 0.00000 0.00003 17 3PY 0.00000 -0.00106 0.00002 -0.00136 0.00007 18 3PZ 0.00435 -0.00003 -0.00135 0.00004 0.00080 19 3 C 1S -0.00003 -0.00027 0.00016 -0.66907 0.73685 20 2S -0.00037 -0.00135 -0.00003 -0.02604 0.02558 21 2PX 0.00027 -0.00023 0.00001 -0.00009 0.00004 22 2PY 0.00052 -0.00043 0.00008 -0.00024 -0.00005 23 2PZ 0.00010 0.00002 -0.00015 -0.00051 0.00053 24 3S 0.00613 -0.00610 0.00724 0.02084 -0.01476 25 3PX 0.00127 -0.00385 0.00288 -0.00851 0.00411 26 3PY 0.00649 0.01364 -0.00881 0.01176 -0.00148 27 3PZ 0.00224 -0.00347 0.00231 -0.00572 0.00180 28 4 C 1S 0.00000 0.00000 -0.00003 -0.00063 0.00068 29 2S -0.00020 0.00001 -0.00048 0.00113 -0.00135 30 2PX -0.00019 -0.00022 0.00002 0.00014 -0.00042 31 2PY 0.00030 -0.00006 -0.00019 -0.00025 0.00016 32 2PZ -0.00024 -0.00005 -0.00010 0.00006 -0.00032 33 3S 0.00019 -0.00813 0.00127 -0.01783 0.00718 34 3PX -0.00083 -0.00083 0.00136 -0.00580 0.00250 35 3PY -0.00218 -0.00523 0.00250 -0.00168 -0.00081 36 3PZ -0.00093 -0.00172 0.00188 -0.00562 0.00260 37 5 C 1S 0.00000 0.00000 -0.00003 0.00069 0.00061 38 2S -0.00020 -0.00003 -0.00047 -0.00125 -0.00123 39 2PX -0.00019 0.00022 0.00001 -0.00018 -0.00040 40 2PY -0.00030 -0.00006 0.00020 -0.00026 -0.00014 41 2PZ -0.00024 0.00004 -0.00010 -0.00010 -0.00032 42 3S 0.00019 0.00817 0.00090 0.01844 0.00542 43 3PX -0.00083 0.00089 0.00132 0.00601 0.00193 44 3PY 0.00218 -0.00534 -0.00226 -0.00160 0.00097 45 3PZ -0.00093 0.00180 0.00180 0.00585 0.00205 46 6 H 1S -0.00035 -0.00024 0.00040 0.00016 -0.00021 47 2S -0.00067 -0.00090 0.00121 -0.00094 0.00062 48 7 H 1S -0.00035 0.00025 0.00039 -0.00018 -0.00019 49 2S -0.00067 0.00095 0.00116 0.00100 0.00053 50 8 O 1S -0.00047 0.71929 0.68779 -0.00003 -0.00011 51 2S -0.00034 0.02264 0.02095 0.00095 -0.00034 52 2PX 0.00006 -0.00057 -0.00054 0.00023 0.00019 53 2PY -0.00002 -0.00166 -0.00164 0.00042 0.00027 54 2PZ 0.00010 -0.00042 -0.00041 0.00014 0.00012 55 3S 0.00180 -0.02219 -0.01716 -0.00732 0.00060 56 3PX -0.00081 0.00217 0.00159 -0.00011 -0.00050 57 3PY 0.00029 0.00601 0.00487 0.00287 0.00111 58 3PZ -0.00103 0.00150 0.00121 0.00014 -0.00008 59 9 O 1S -0.00047 -0.68784 0.71925 0.00002 -0.00011 60 2S -0.00034 -0.02168 0.02194 -0.00097 -0.00025 61 2PX 0.00006 0.00055 -0.00056 -0.00021 0.00021 62 2PY 0.00002 -0.00158 0.00171 0.00040 -0.00031 63 2PZ 0.00010 0.00040 -0.00043 -0.00013 0.00013 64 3S 0.00180 0.02140 -0.01813 0.00734 -0.00011 65 3PX -0.00081 -0.00210 0.00169 0.00006 -0.00051 66 3PY -0.00029 0.00578 -0.00513 0.00275 -0.00138 67 3PZ -0.00103 -0.00144 0.00127 -0.00015 -0.00007 68 10 C 1S 0.00001 0.00001 0.00002 -0.00003 0.00003 69 2S 0.00014 0.00015 0.00024 0.00006 0.00017 70 2PX 0.00005 0.00016 0.00015 -0.00024 -0.00025 71 2PY 0.00006 0.00001 -0.00007 -0.00001 -0.00016 72 2PZ -0.00005 0.00010 0.00009 -0.00008 -0.00006 73 3S -0.00020 0.00063 -0.00038 -0.00351 -0.00181 74 3PX -0.00002 -0.00117 -0.00075 0.00024 0.00122 75 3PY -0.00072 -0.00032 0.00051 0.00263 0.00189 76 3PZ 0.00072 -0.00108 -0.00098 -0.00033 0.00081 77 11 C 1S 0.00001 -0.00001 0.00002 0.00004 0.00002 78 2S 0.00014 -0.00014 0.00024 -0.00004 0.00018 79 2PX 0.00005 -0.00015 0.00016 0.00022 -0.00027 80 2PY -0.00006 0.00002 0.00007 0.00001 0.00016 81 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1.99686 100 2S 0.70406 101 2PX 0.64688 102 2PY 0.75891 103 2PZ 0.68406 104 3S 0.49891 105 3PX 0.30833 106 3PY 0.19013 107 3PZ 0.31016 108 16 C 1S 1.99713 109 2S 0.66450 110 2PX 0.73966 111 2PY 0.68775 112 2PZ 0.69494 113 3S 0.65774 114 3PX 0.35640 115 3PY 0.25210 116 3PZ 0.25711 117 17 C 1S 1.99713 118 2S 0.66450 119 2PX 0.73966 120 2PY 0.68773 121 2PZ 0.69496 122 3S 0.65775 123 3PX 0.35641 124 3PY 0.25205 125 3PZ 0.25719 126 18 H 1S 0.53772 127 2S 0.28131 128 19 H 1S 0.53497 129 2S 0.30061 130 20 H 1S 0.53772 131 2S 0.28133 132 21 H 1S 0.53498 133 2S 0.30061 134 22 H 1S 0.54023 135 2S 0.31936 136 23 H 1S 0.54023 137 2S 0.31936 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.750127 0.099175 -0.017980 -0.000333 0.165013 0.003595 2 O 0.099175 8.689366 0.099118 -0.128078 -0.128101 0.002947 3 C -0.017980 0.099118 4.750144 0.165057 -0.000331 -0.028324 4 C -0.000333 -0.128078 0.165057 5.641090 0.222235 0.365083 5 C 0.165013 -0.128101 -0.000331 0.222235 5.641174 -0.026849 6 H 0.003595 0.002947 -0.028324 0.365083 -0.026849 0.522545 7 H -0.028320 0.002946 0.003594 -0.026857 0.365103 -0.001682 8 O 0.533028 -0.074173 0.000953 0.003617 -0.086389 -0.000031 9 O 0.000952 -0.074168 0.533075 -0.086383 0.003616 0.000258 10 C -0.001645 -0.001178 -0.000201 -0.018306 0.099801 0.000663 11 C -0.000201 -0.001181 -0.001634 0.099775 -0.018297 -0.007859 12 H -0.000044 0.000063 0.000846 -0.013793 0.001465 -0.000796 13 H 0.000844 0.000063 -0.000044 0.001467 -0.013799 -0.000029 14 C -0.000555 -0.000029 0.000936 -0.032112 -0.007084 -0.000210 15 C 0.000936 -0.000029 -0.000559 -0.007060 -0.032103 -0.005153 16 C -0.006841 0.001354 0.000906 -0.010840 -0.004296 0.000110 17 C 0.000905 0.001353 -0.006839 -0.004287 -0.010837 0.000773 18 H -0.000146 -0.000045 0.006607 -0.009040 0.001255 0.000119 19 H -0.000042 0.000040 0.000134 0.001956 0.000062 -0.000027 20 H 0.006611 -0.000057 -0.000144 0.001252 -0.009032 -0.000020 21 H 0.000134 0.000039 -0.000042 0.000061 0.001957 0.000004 22 H -0.000030 0.000000 0.000007 -0.000106 0.000783 0.000009 23 H 0.000007 0.000000 -0.000030 0.000782 -0.000105 0.000645 7 8 9 10 11 12 1 C -0.028320 0.533028 0.000952 -0.001645 -0.000201 -0.000044 2 O 0.002946 -0.074173 -0.074168 -0.001178 -0.001181 0.000063 3 C 0.003594 0.000953 0.533075 -0.000201 -0.001634 0.000846 4 C -0.026857 0.003617 -0.086383 -0.018306 0.099775 -0.013793 5 C 0.365103 -0.086389 0.003616 0.099801 -0.018297 0.001465 6 H -0.001682 -0.000031 0.000258 0.000663 -0.007859 -0.000796 7 H 0.522536 0.000256 -0.000030 -0.007869 0.000664 -0.000029 8 O 0.000256 8.012521 -0.000015 -0.000895 0.000010 0.000000 9 O -0.000030 -0.000015 8.012460 0.000010 -0.000899 0.002438 10 C -0.007869 -0.000895 0.000010 5.037997 -0.015651 0.000156 11 C 0.000664 0.000010 -0.000899 -0.015651 5.037916 0.364563 12 H -0.000029 0.000000 0.002438 0.000156 0.364563 0.566118 13 H -0.000799 0.002436 0.000000 0.364569 0.000156 -0.000007 14 C -0.005161 0.000097 0.000008 0.508538 -0.056575 0.006878 15 C -0.000209 0.000008 0.000097 -0.056582 0.508583 -0.037995 16 C 0.000774 -0.003521 0.000036 0.348482 -0.042375 0.004972 17 C 0.000110 0.000036 -0.003515 -0.042370 0.348470 -0.043506 18 H -0.000020 -0.000014 0.004050 0.001841 -0.032910 -0.000993 19 H 0.000004 -0.000001 -0.000039 0.002714 -0.045469 -0.001137 20 H 0.000119 0.004061 -0.000014 -0.032904 0.001845 -0.000121 21 H -0.000027 -0.000039 -0.000001 -0.045480 0.002711 -0.000101 22 H 0.000645 -0.000001 0.000000 -0.042187 0.004769 -0.000122 23 H 0.000009 0.000000 -0.000002 0.004769 -0.042185 -0.005833 13 14 15 16 17 18 1 C 0.000844 -0.000555 0.000936 -0.006841 0.000905 -0.000146 2 O 0.000063 -0.000029 -0.000029 0.001354 0.001353 -0.000045 3 C -0.000044 0.000936 -0.000559 0.000906 -0.006839 0.006607 4 C 0.001467 -0.032112 -0.007060 -0.010840 -0.004287 -0.009040 5 C -0.013799 -0.007084 -0.032103 -0.004296 -0.010837 0.001255 6 H -0.000029 -0.000210 -0.005153 0.000110 0.000773 0.000119 7 H -0.000799 -0.005161 -0.000209 0.000774 0.000110 -0.000020 8 O 0.002436 0.000097 0.000008 -0.003521 0.000036 -0.000014 9 O 0.000000 0.000008 0.000097 0.000036 -0.003515 0.004050 10 C 0.364569 0.508538 -0.056582 0.348482 -0.042370 0.001841 11 C 0.000156 -0.056575 0.508583 -0.042375 0.348470 -0.032910 12 H -0.000007 0.006878 -0.037995 0.004972 -0.043506 -0.000993 13 H 0.566148 -0.038006 0.006880 -0.043501 0.004972 -0.000121 14 C -0.038006 4.974728 0.489181 -0.045699 -0.026032 0.000552 15 C 0.006880 0.489181 4.974635 -0.026022 -0.045691 0.004334 16 C -0.043501 -0.045699 -0.026022 5.170464 0.277577 -0.028237 17 C 0.004972 -0.026032 -0.045691 0.277577 5.170519 0.362902 18 H -0.000121 0.000552 0.004334 -0.028237 0.362902 0.549372 19 H -0.000101 0.001339 -0.005519 -0.036469 0.383002 -0.035719 20 H -0.000995 0.004337 0.000551 0.362900 -0.028238 -0.008281 21 H -0.001136 -0.005527 0.001341 0.383017 -0.036472 0.003666 22 H -0.005835 0.369424 -0.040747 0.004597 -0.000044 0.000010 23 H -0.000122 -0.040748 0.369421 -0.000044 0.004596 -0.000150 19 20 21 22 23 1 C -0.000042 0.006611 0.000134 -0.000030 0.000007 2 O 0.000040 -0.000057 0.000039 0.000000 0.000000 3 C 0.000134 -0.000144 -0.000042 0.000007 -0.000030 4 C 0.001956 0.001252 0.000061 -0.000106 0.000782 5 C 0.000062 -0.009032 0.001957 0.000783 -0.000105 6 H -0.000027 -0.000020 0.000004 0.000009 0.000645 7 H 0.000004 0.000119 -0.000027 0.000645 0.000009 8 O -0.000001 0.004061 -0.000039 -0.000001 0.000000 9 O -0.000039 -0.000014 -0.000001 0.000000 -0.000002 10 C 0.002714 -0.032904 -0.045480 -0.042187 0.004769 11 C -0.045469 0.001845 0.002711 0.004769 -0.042185 12 H -0.001137 -0.000121 -0.000101 -0.000122 -0.005833 13 H -0.000101 -0.000995 -0.001136 -0.005835 -0.000122 14 C 0.001339 0.004337 -0.005527 0.369424 -0.040748 15 C -0.005519 0.000551 0.001341 -0.040747 0.369421 16 C -0.036469 0.362900 0.383017 0.004597 -0.000044 17 C 0.383002 -0.028238 -0.036472 -0.000044 0.004596 18 H -0.035719 -0.008281 0.003666 0.000010 -0.000150 19 H 0.579120 0.003663 -0.011885 -0.000007 -0.000031 20 H 0.003663 0.549371 -0.035720 -0.000150 0.000010 21 H -0.011885 -0.035720 0.579130 -0.000031 -0.000007 22 H -0.000007 -0.000150 -0.000031 0.574216 -0.005606 23 H -0.000031 0.000010 -0.000007 -0.005606 0.574213 Mulliken atomic charges: 1 1 C 0.494808 2 O -0.489425 3 C 0.494750 4 C -0.165183 5 C -0.165241 6 H 0.174230 7 H 0.174245 8 O -0.391943 9 O -0.391934 10 C -0.104272 11 C -0.104225 12 H 0.156978 13 H 0.156961 14 C -0.098282 15 C -0.098299 16 C -0.307346 17 C -0.307386 18 H 0.180971 19 H 0.164413 20 H 0.180955 21 H 0.164407 22 H 0.140406 23 H 0.140408 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.494808 2 O -0.489425 3 C 0.494750 4 C 0.009047 5 C 0.009004 6 H 0.000000 7 H 0.000000 8 O -0.391943 9 O -0.391934 10 C 0.052689 11 C 0.052753 12 H 0.000000 13 H 0.000000 14 C 0.042124 15 C 0.042109 16 C 0.038017 17 C 0.037998 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 1915.9874 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.0804 Y= -0.0008 Z= -1.9868 Tot= 6.3967 Quadrupole moment (field-independent basis, Debye-Ang): XX= -83.8506 YY= -83.7643 ZZ= -68.8548 XY= 0.0014 XZ= -2.5682 YZ= -0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.0274 YY= -4.9411 ZZ= 9.9685 XY= 0.0014 XZ= -2.5682 YZ= -0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -8.6504 YYY= -0.0134 ZZZ= 1.0178 XYY= -32.0246 XXY= 0.0097 XXZ= -13.1034 XZZ= -1.4740 YZZ= 0.0012 YYZ= -4.9122 XYZ= -0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1274.5109 YYYY= -888.9707 ZZZZ= -411.5477 XXXY= 0.0227 XXXZ= 5.4818 YYYX= 0.0025 YYYZ= -0.0023 ZZZX= 3.8170 ZZZY= -0.0050 XXYY= -387.7087 XXZZ= -256.6930 YYZZ= -192.7482 XXYZ= 0.0059 YYXZ= -0.6068 ZZXY= -0.0011 N-N= 8.096764753279D+02 E-N=-3.047653788530D+03 KE= 6.090164782058D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.20430 29.11941 2 (A)--O -19.16345 29.11865 3 (A)--O -19.16342 29.12007 4 (A)--O -10.33968 15.96185 5 (A)--O -10.33962 15.96136 6 (A)--O -10.23487 15.96320 7 (A)--O -10.23479 15.96213 8 (A)--O -10.23222 15.96118 9 (A)--O -10.23181 15.96098 10 (A)--O -10.21403 15.96019 11 (A)--O -10.21360 15.95903 12 (A)--O -10.20873 15.96289 13 (A)--O -10.20865 15.95990 14 (A)--O -1.13004 2.41776 15 (A)--O -1.08109 2.66776 16 (A)--O -1.03812 2.78856 17 (A)--O -0.87863 1.40649 18 (A)--O -0.82770 1.69563 19 (A)--O -0.77622 1.51342 20 (A)--O -0.77530 1.46847 21 (A)--O -0.69946 1.95391 22 (A)--O -0.64578 1.41435 23 (A)--O -0.62923 1.41834 24 (A)--O -0.61789 1.80279 25 (A)--O -0.57811 1.55855 26 (A)--O -0.54161 0.94780 27 (A)--O -0.51081 1.13947 28 (A)--O -0.50938 1.33881 29 (A)--O -0.49551 1.69735 30 (A)--O -0.46431 1.75642 31 (A)--O -0.45793 1.43254 32 (A)--O -0.44939 1.34804 33 (A)--O -0.44385 2.12052 34 (A)--O -0.44362 1.22961 35 (A)--O -0.43403 2.13345 36 (A)--O -0.42463 1.22098 37 (A)--O -0.41564 1.54749 38 (A)--O -0.38930 2.31627 39 (A)--O -0.37582 1.36341 40 (A)--O -0.37431 1.19827 41 (A)--O -0.36053 1.39416 42 (A)--O -0.34923 1.30816 43 (A)--O -0.31864 2.40592 44 (A)--O -0.30472 2.33432 45 (A)--O -0.27990 2.51723 46 (A)--O -0.26884 1.39810 47 (A)--O -0.24742 1.28304 48 (A)--V -0.09164 1.89767 49 (A)--V -0.05755 1.50293 50 (A)--V 0.02477 1.69143 51 (A)--V 0.02654 2.20392 52 (A)--V 0.06703 1.03612 53 (A)--V 0.08651 1.74106 54 (A)--V 0.09516 1.06316 55 (A)--V 0.10985 1.07976 56 (A)--V 0.11370 1.49449 57 (A)--V 0.11664 1.08012 58 (A)--V 0.14183 1.52326 59 (A)--V 0.14639 1.32595 60 (A)--V 0.16173 1.69015 61 (A)--V 0.16465 2.11767 62 (A)--V 0.16813 1.30728 63 (A)--V 0.18434 1.72029 64 (A)--V 0.20735 1.38633 65 (A)--V 0.20827 1.30579 66 (A)--V 0.21951 1.46742 67 (A)--V 0.22726 2.13124 68 (A)--V 0.26525 1.77876 69 (A)--V 0.27529 1.59343 70 (A)--V 0.30549 2.31315 71 (A)--V 0.32022 1.85645 72 (A)--V 0.38124 2.28903 73 (A)--V 0.39187 1.96662 74 (A)--V 0.40816 2.52215 75 (A)--V 0.44213 1.99738 76 (A)--V 0.47889 1.81761 77 (A)--V 0.49416 1.85926 78 (A)--V 0.50136 2.14382 79 (A)--V 0.53385 2.25409 80 (A)--V 0.54323 2.13277 81 (A)--V 0.55343 2.21246 82 (A)--V 0.56670 2.05755 83 (A)--V 0.58432 2.38709 84 (A)--V 0.59483 1.90840 85 (A)--V 0.60020 2.34324 86 (A)--V 0.61308 2.25085 87 (A)--V 0.61980 2.63738 88 (A)--V 0.64042 2.27151 89 (A)--V 0.64572 2.69538 90 (A)--V 0.65056 3.24949 91 (A)--V 0.65819 2.48640 92 (A)--V 0.69292 3.16400 93 (A)--V 0.71118 2.45882 94 (A)--V 0.71127 2.39176 95 (A)--V 0.73846 2.73087 96 (A)--V 0.77309 2.85554 97 (A)--V 0.79642 2.59835 98 (A)--V 0.80355 2.84501 99 (A)--V 0.81811 2.67809 100 (A)--V 0.81826 2.59439 101 (A)--V 0.83013 2.86356 102 (A)--V 0.84408 2.56764 103 (A)--V 0.85637 2.83864 104 (A)--V 0.87135 2.90540 105 (A)--V 0.87251 2.75345 106 (A)--V 0.88384 2.63871 107 (A)--V 0.88976 2.73681 108 (A)--V 0.92268 2.99833 109 (A)--V 0.93036 2.86227 110 (A)--V 0.93079 2.87473 111 (A)--V 0.96063 2.79439 112 (A)--V 0.97365 3.09519 113 (A)--V 0.98375 2.72668 114 (A)--V 1.00634 3.04673 115 (A)--V 1.03531 2.61076 116 (A)--V 1.04710 2.90295 117 (A)--V 1.06495 3.00717 118 (A)--V 1.08222 3.29187 119 (A)--V 1.09250 2.78021 120 (A)--V 1.10613 3.15850 121 (A)--V 1.14624 2.98210 122 (A)--V 1.16500 2.77968 123 (A)--V 1.19766 2.50128 124 (A)--V 1.24576 2.97174 125 (A)--V 1.27083 2.79469 126 (A)--V 1.27697 2.50161 127 (A)--V 1.32783 2.81932 128 (A)--V 1.35739 2.80442 129 (A)--V 1.39804 2.74107 130 (A)--V 1.48555 2.65594 131 (A)--V 1.55902 2.84833 132 (A)--V 1.58168 3.62308 133 (A)--V 1.84779 4.19259 134 (A)--V 1.85092 3.27113 135 (A)--V 2.00568 4.47032 136 (A)--V 2.10885 4.21999 137 (A)--V 2.34183 3.79436 Total kinetic energy from orbitals= 6.090164782058D+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 ( 32766376 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99911 -10.22907 2 C 1 S Val( 2S) 0.79656 -0.20392 3 C 1 S Ryd( 3S) 0.00750 0.94282 4 C 1 px Val( 2p) 0.86004 -0.11707 5 C 1 px Ryd( 3p) 0.00837 0.66385 6 C 1 py Val( 2p) 0.71954 -0.04412 7 C 1 py Ryd( 3p) 0.01765 0.72966 8 C 1 pz Val( 2p) 0.85109 -0.12977 9 C 1 pz Ryd( 3p) 0.00611 0.66976 10 O 2 S Cor( 1S) 1.99974 -18.98822 11 O 2 S Val( 2S) 1.68708 -0.94083 12 O 2 S Ryd( 3S) 0.00221 1.79884 13 O 2 px Val( 2p) 1.74320 -0.33794 14 O 2 px Ryd( 3p) 0.00122 1.06942 15 O 2 py Val( 2p) 1.37581 -0.32223 16 O 2 py Ryd( 3p) 0.00059 1.41788 17 O 2 pz Val( 2p) 1.74016 -0.34025 18 O 2 pz Ryd( 3p) 0.00092 1.04470 19 C 3 S Cor( 1S) 1.99911 -10.22907 20 C 3 S Val( 2S) 0.79656 -0.20392 21 C 3 S Ryd( 3S) 0.00750 0.94281 22 C 3 px Val( 2p) 0.86009 -0.11705 23 C 3 px Ryd( 3p) 0.00838 0.66382 24 C 3 py Val( 2p) 0.71952 -0.04413 25 C 3 py Ryd( 3p) 0.01765 0.72967 26 C 3 pz Val( 2p) 0.85110 -0.12977 27 C 3 pz Ryd( 3p) 0.00611 0.66979 28 C 4 S Cor( 1S) 1.99881 -10.09371 29 C 4 S Val( 2S) 1.02208 -0.25308 30 C 4 S Ryd( 3S) 0.00218 1.30348 31 C 4 px Val( 2p) 1.04836 -0.13744 32 C 4 px Ryd( 3p) 0.00342 0.74454 33 C 4 py Val( 2p) 1.12479 -0.11464 34 C 4 py Ryd( 3p) 0.00414 0.78684 35 C 4 pz Val( 2p) 1.15706 -0.12742 36 C 4 pz Ryd( 3p) 0.00475 0.89387 37 C 5 S Cor( 1S) 1.99881 -10.09372 38 C 5 S Val( 2S) 1.02210 -0.25310 39 C 5 S Ryd( 3S) 0.00218 1.30362 40 C 5 px Val( 2p) 1.04833 -0.13745 41 C 5 px Ryd( 3p) 0.00342 0.74457 42 C 5 py Val( 2p) 1.12473 -0.11465 43 C 5 py Ryd( 3p) 0.00414 0.78668 44 C 5 pz Val( 2p) 1.15713 -0.12742 45 C 5 pz Ryd( 3p) 0.00475 0.89396 46 H 6 S Val( 1S) 0.71342 0.09316 47 H 6 S Ryd( 2S) 0.00105 0.56106 48 H 7 S Val( 1S) 0.71341 0.09316 49 H 7 S Ryd( 2S) 0.00105 0.56107 50 O 8 S Cor( 1S) 1.99974 -18.89116 51 O 8 S Val( 2S) 1.71128 -0.92388 52 O 8 S Ryd( 3S) 0.00085 1.88203 53 O 8 px Val( 2p) 1.61622 -0.27387 54 O 8 px Ryd( 3p) 0.00120 1.06168 55 O 8 py Val( 2p) 1.60611 -0.32140 56 O 8 py Ryd( 3p) 0.00062 0.99625 57 O 8 pz Val( 2p) 1.57026 -0.27014 58 O 8 pz Ryd( 3p) 0.00114 1.05199 59 O 9 S Cor( 1S) 1.99974 -18.89116 60 O 9 S Val( 2S) 1.71128 -0.92387 61 O 9 S Ryd( 3S) 0.00085 1.88208 62 O 9 px Val( 2p) 1.61620 -0.27388 63 O 9 px Ryd( 3p) 0.00120 1.06165 64 O 9 py Val( 2p) 1.60616 -0.32138 65 O 9 py Ryd( 3p) 0.00062 0.99627 66 O 9 pz Val( 2p) 1.57023 -0.27014 67 O 9 pz Ryd( 3p) 0.00114 1.05199 68 C 10 S Cor( 1S) 1.99900 -10.09779 69 C 10 S Val( 2S) 1.00424 -0.24653 70 C 10 S Ryd( 3S) 0.00138 1.34531 71 C 10 px Val( 2p) 0.95274 -0.11784 72 C 10 px Ryd( 3p) 0.00400 0.69631 73 C 10 py Val( 2p) 1.19866 -0.10387 74 C 10 py Ryd( 3p) 0.00512 1.01050 75 C 10 pz Val( 2p) 1.00999 -0.10099 76 C 10 pz Ryd( 3p) 0.00322 0.68983 77 C 11 S Cor( 1S) 1.99900 -10.09780 78 C 11 S Val( 2S) 1.00423 -0.24653 79 C 11 S Ryd( 3S) 0.00138 1.34516 80 C 11 px Val( 2p) 0.95278 -0.11783 81 C 11 px Ryd( 3p) 0.00400 0.69633 82 C 11 py Val( 2p) 1.19864 -0.10386 83 C 11 py Ryd( 3p) 0.00512 1.01059 84 C 11 pz Val( 2p) 1.00991 -0.10100 85 C 11 pz Ryd( 3p) 0.00322 0.68972 86 H 12 S Val( 1S) 0.72956 0.08954 87 H 12 S Ryd( 2S) 0.00145 0.57740 88 H 13 S Val( 1S) 0.72955 0.08951 89 H 13 S Ryd( 2S) 0.00145 0.57745 90 C 14 S Cor( 1S) 1.99888 -10.06548 91 C 14 S Val( 2S) 0.95977 -0.19791 92 C 14 S Ryd( 3S) 0.00078 1.03135 93 C 14 px Val( 2p) 1.05705 -0.11156 94 C 14 px Ryd( 3p) 0.00316 0.72140 95 C 14 py Val( 2p) 1.10061 -0.07514 96 C 14 py Ryd( 3p) 0.00408 0.74879 97 C 14 pz Val( 2p) 1.11464 -0.10891 98 C 14 pz Ryd( 3p) 0.00421 0.84322 99 C 15 S Cor( 1S) 1.99888 -10.06549 100 C 15 S Val( 2S) 0.95978 -0.19792 101 C 15 S Ryd( 3S) 0.00078 1.03138 102 C 15 px Val( 2p) 1.05704 -0.11157 103 C 15 px Ryd( 3p) 0.00316 0.72133 104 C 15 py Val( 2p) 1.10071 -0.07515 105 C 15 py Ryd( 3p) 0.00408 0.74907 106 C 15 pz Val( 2p) 1.11458 -0.10892 107 C 15 pz Ryd( 3p) 0.00420 0.84302 108 C 16 S Cor( 1S) 1.99913 -10.07302 109 C 16 S Val( 2S) 1.03798 -0.26245 110 C 16 S Ryd( 3S) 0.00073 1.41018 111 C 16 px Val( 2p) 1.26792 -0.11482 112 C 16 px Ryd( 3p) 0.00398 0.86054 113 C 16 py Val( 2p) 1.06949 -0.10100 114 C 16 py Ryd( 3p) 0.00243 0.64455 115 C 16 pz Val( 2p) 1.12378 -0.10661 116 C 16 pz Ryd( 3p) 0.00261 0.66718 117 C 17 S Cor( 1S) 1.99913 -10.07302 118 C 17 S Val( 2S) 1.03798 -0.26245 119 C 17 S Ryd( 3S) 0.00073 1.41012 120 C 17 px Val( 2p) 1.26792 -0.11482 121 C 17 px Ryd( 3p) 0.00398 0.86036 122 C 17 py Val( 2p) 1.06939 -0.10100 123 C 17 py Ryd( 3p) 0.00243 0.64454 124 C 17 pz Val( 2p) 1.12389 -0.10662 125 C 17 pz Ryd( 3p) 0.00261 0.66729 126 H 18 S Val( 1S) 0.72988 0.09091 127 H 18 S Ryd( 2S) 0.00176 0.71413 128 H 19 S Val( 1S) 0.72875 0.07529 129 H 19 S Ryd( 2S) 0.00159 0.63362 130 H 20 S Val( 1S) 0.72987 0.09092 131 H 20 S Ryd( 2S) 0.00176 0.71406 132 H 21 S Val( 1S) 0.72876 0.07529 133 H 21 S Ryd( 2S) 0.00159 0.63363 134 H 22 S Val( 1S) 0.74747 0.07575 135 H 22 S Ryd( 2S) 0.00107 0.54595 136 H 23 S Val( 1S) 0.74746 0.07575 137 H 23 S Ryd( 2S) 0.00107 0.54594 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 4 1 low occupancy (<1.9990e) core orbital found on C 5 1 low occupancy (<1.9990e) core orbital found on C 14 1 low occupancy (<1.9990e) core orbital found on C 15 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.73402 1.99911 3.22724 0.03963 5.26598 O 2 -0.55093 1.99974 6.54625 0.00494 8.55093 C 3 0.73399 1.99911 3.22727 0.03963 5.26601 C 4 -0.36560 1.99881 4.35229 0.01450 6.36560 C 5 -0.36560 1.99881 4.35229 0.01450 6.36560 H 6 0.28554 0.00000 0.71342 0.00105 0.71446 H 7 0.28555 0.00000 0.71341 0.00105 0.71445 O 8 -0.50742 1.99974 6.50387 0.00381 8.50742 O 9 -0.50741 1.99974 6.50387 0.00381 8.50741 C 10 -0.17835 1.99900 4.16564 0.01371 6.17835 C 11 -0.17827 1.99900 4.16556 0.01371 6.17827 H 12 0.26899 0.00000 0.72956 0.00145 0.73101 H 13 0.26901 0.00000 0.72955 0.00145 0.73099 C 14 -0.24316 1.99888 4.23207 0.01222 6.24316 C 15 -0.24321 1.99888 4.23211 0.01222 6.24321 C 16 -0.50805 1.99913 4.49917 0.00974 6.50805 C 17 -0.50806 1.99913 4.49919 0.00974 6.50806 H 18 0.26836 0.00000 0.72988 0.00176 0.73164 H 19 0.26966 0.00000 0.72875 0.00159 0.73034 H 20 0.26837 0.00000 0.72987 0.00176 0.73163 H 21 0.26965 0.00000 0.72876 0.00159 0.73035 H 22 0.25146 0.00000 0.74747 0.00107 0.74854 H 23 0.25146 0.00000 0.74746 0.00107 0.74854 ======================================================================= * Total * 0.00000 25.98907 67.80494 0.20598 94.00000 Natural Population -------------------------------------------------------- Core 25.98907 ( 99.9580% of 26) Valence 67.80494 ( 99.7132% of 68) Natural Minimal Basis 93.79402 ( 99.7809% of 94) Natural Rydberg Basis 0.20598 ( 0.2191% of 94) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.80)2p( 2.43)3S( 0.01)3p( 0.03) O 2 [core]2S( 1.69)2p( 4.86) C 3 [core]2S( 0.80)2p( 2.43)3S( 0.01)3p( 0.03) C 4 [core]2S( 1.02)2p( 3.33)3p( 0.01) C 5 [core]2S( 1.02)2p( 3.33)3p( 0.01) H 6 1S( 0.71) H 7 1S( 0.71) O 8 [core]2S( 1.71)2p( 4.79) O 9 [core]2S( 1.71)2p( 4.79) C 10 [core]2S( 1.00)2p( 3.16)3p( 0.01) C 11 [core]2S( 1.00)2p( 3.16)3p( 0.01) H 12 1S( 0.73) H 13 1S( 0.73) C 14 [core]2S( 0.96)2p( 3.27)3p( 0.01) C 15 [core]2S( 0.96)2p( 3.27)3p( 0.01) C 16 [core]2S( 1.04)2p( 3.46)3p( 0.01) C 17 [core]2S( 1.04)2p( 3.46)3p( 0.01) H 18 1S( 0.73) H 19 1S( 0.73) H 20 1S( 0.73) H 21 1S( 0.73) H 22 1S( 0.75) H 23 1S( 0.75) 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 89.60439 4.39561 13 26 0 8 8 8 0.45 2(2) 1.90 89.60439 4.39561 13 26 0 8 8 8 0.45 3(1) 1.80 89.45810 4.54190 13 25 0 9 4 7 0.80 4(2) 1.80 89.91446 4.08554 13 25 0 9 4 7 0.45 5(3) 1.80 89.91446 4.08554 13 25 0 9 4 7 0.45 6(1) 1.70 89.91445 4.08555 13 25 0 9 3 7 0.45 7(2) 1.70 89.91445 4.08555 13 25 0 9 3 7 0.45 8(1) 1.60 91.74138 2.25862 13 28 0 6 0 7 0.39 9(2) 1.60 91.03214 2.96786 13 27 0 7 1 7 0.45 10(3) 1.60 91.74138 2.25862 13 28 0 6 0 7 0.39 11(1) 1.50 91.03952 2.96048 13 27 0 7 1 7 0.45 12(2) 1.50 91.74138 2.25862 13 28 0 6 0 7 0.39 13(3) 1.50 91.55057 2.44943 13 28 0 6 0 7 0.45 14(4) 1.50 91.74138 2.25862 13 28 0 6 0 7 0.39 15(1) 1.60 91.74138 2.25862 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 4 1 low occupancy (<1.9990e) core orbital found on C 5 1 low occupancy (<1.9990e) core orbital found on C 10 1 low occupancy (<1.9990e) core orbital found on C 11 1 low occupancy (<1.9990e) core orbital found on C 14 1 low occupancy (<1.9990e) core orbital found on C 15 -------------------------------------------------------- Core 25.98901 ( 99.958% of 26) Valence Lewis 65.75237 ( 96.695% of 68) ================== ============================ Total Lewis 91.74138 ( 97.597% of 94) ----------------------------------------------------- Valence non-Lewis 2.10629 ( 2.241% of 94) Rydberg non-Lewis 0.15233 ( 0.162% of 94) ================== ============================ Total non-Lewis 2.25862 ( 2.403% of 94) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98791) BD ( 1) C 1 - O 2 ( 31.23%) 0.5588* C 1 s( 24.57%)p 3.07( 75.43%) -0.0002 0.4957 -0.0044 0.3987 0.0412 -0.6534 0.0055 0.4066 0.0356 ( 68.77%) 0.8293* O 2 s( 26.95%)p 2.71( 73.05%) -0.0001 0.5191 0.0042 -0.3316 0.0089 0.7070 0.0058 -0.3472 0.0085 2. (1.98214) BD ( 1) C 1 - C 5 ( 48.71%) 0.6979* C 1 s( 40.86%)p 1.45( 59.14%) 0.0002 0.6383 -0.0351 -0.5721 0.0105 -0.1658 0.0349 -0.4851 -0.0034 ( 51.29%) 0.7162* C 5 s( 29.15%)p 2.43( 70.85%) 0.0000 0.5400 0.0008 0.5633 0.0136 0.3256 0.0320 0.5327 -0.0143 3. (1.99656) BD ( 1) C 1 - O 8 ( 34.67%) 0.5888* C 1 s( 34.32%)p 1.91( 65.68%) -0.0001 0.5828 0.0590 0.2568 0.0339 0.7350 0.0594 0.2134 0.0213 ( 65.33%) 0.8083* O 8 s( 39.74%)p 1.52( 60.26%) 0.0000 0.6302 0.0156 -0.2492 0.0035 -0.7173 0.0117 -0.1604 0.0027 4. (1.97437) BD ( 2) C 1 - O 8 ( 33.70%) 0.5805* C 1 s( 0.06%)p99.99( 99.94%) -0.0001 0.0241 0.0070 0.6669 -0.0224 -0.0371 0.0051 -0.7430 0.0272 ( 66.30%) 0.8143* O 8 s( 0.01%)p99.99( 99.99%) 0.0000 0.0110 0.0005 0.6555 -0.0063 -0.0496 0.0007 -0.7535 0.0070 5. (1.98791) BD ( 1) O 2 - C 3 ( 68.77%) 0.8293* O 2 s( 26.95%)p 2.71( 73.05%) -0.0001 0.5191 0.0042 -0.3313 0.0089 -0.7072 -0.0058 -0.3471 0.0085 ( 31.23%) 0.5588* C 3 s( 24.57%)p 3.07( 75.43%) -0.0002 0.4956 -0.0044 0.3986 0.0412 0.6536 -0.0055 0.4066 0.0356 6. (1.98215) BD ( 1) C 3 - C 4 ( 48.71%) 0.6979* C 3 s( 40.86%)p 1.45( 59.14%) 0.0002 0.6383 -0.0351 -0.5721 0.0105 0.1656 -0.0349 -0.4850 -0.0034 ( 51.29%) 0.7162* C 4 s( 29.16%)p 2.43( 70.84%) 0.0000 0.5400 0.0008 0.5634 0.0136 -0.3254 -0.0320 0.5327 -0.0143 7. (1.99656) BD ( 1) C 3 - O 9 ( 34.67%) 0.5888* C 3 s( 34.32%)p 1.91( 65.68%) -0.0001 0.5828 0.0590 0.2571 0.0339 -0.7349 -0.0594 0.2134 0.0213 ( 65.33%) 0.8083* O 9 s( 39.74%)p 1.52( 60.26%) 0.0000 0.6302 0.0156 -0.2495 0.0035 0.7172 -0.0117 -0.1604 0.0027 8. (1.97436) BD ( 2) C 3 - O 9 ( 33.70%) 0.5805* C 3 s( 0.06%)p99.99( 99.94%) -0.0001 0.0241 0.0070 0.6668 -0.0224 0.0373 -0.0051 -0.7430 0.0272 ( 66.30%) 0.8143* O 9 s( 0.01%)p99.99( 99.99%) 0.0000 0.0110 0.0005 0.6554 -0.0063 0.0498 -0.0007 -0.7535 0.0070 9. (1.97895) BD ( 1) C 4 - C 5 ( 50.00%) 0.7071* C 4 s( 34.81%)p 1.87( 65.19%) 0.0000 0.5897 0.0161 -0.0762 -0.0132 0.8022 0.0217 -0.0266 -0.0357 ( 50.00%) 0.7071* C 5 s( 34.80%)p 1.87( 65.20%) 0.0000 0.5897 0.0161 -0.0760 -0.0132 -0.8022 -0.0218 -0.0265 -0.0357 10. (1.66397) BD ( 2) C 4 - C 5 ( 50.00%) 0.7071* C 4 s( 1.36%)p72.37( 98.64%) -0.0005 -0.1143 0.0236 0.7689 -0.0181 0.1366 0.0001 -0.6132 0.0132 ( 50.00%) 0.7071* C 5 s( 1.36%)p72.29( 98.64%) -0.0005 -0.1144 0.0237 0.7690 -0.0181 -0.1365 -0.0001 -0.6131 0.0132 11. (1.97548) BD ( 1) C 4 - H 6 ( 64.36%) 0.8023* C 4 s( 34.64%)p 1.89( 65.36%) -0.0003 0.5885 -0.0058 -0.2909 0.0103 -0.4797 0.0047 -0.5820 -0.0065 ( 35.64%) 0.5970* H 6 s(100.00%) 1.0000 0.0021 12. (1.97547) BD ( 1) C 5 - H 7 ( 64.36%) 0.8023* C 5 s( 34.64%)p 1.89( 65.36%) -0.0003 0.5885 -0.0058 -0.2909 0.0103 0.4795 -0.0047 -0.5821 -0.0065 ( 35.64%) 0.5970* H 7 s(100.00%) 1.0000 0.0021 13. (1.98236) BD ( 1) C 10 - H 13 ( 63.57%) 0.7973* C 10 s( 29.98%)p 2.34( 70.02%) -0.0002 0.5475 -0.0080 0.0957 -0.0031 0.8274 -0.0055 -0.0793 0.0042 ( 36.43%) 0.6036* H 13 s(100.00%) 1.0000 0.0025 14. (1.98221) BD ( 1) C 10 - C 14 ( 50.10%) 0.7078* C 10 s( 35.02%)p 1.86( 64.98%) 0.0002 0.5916 0.0149 -0.5603 -0.0353 -0.3689 0.0208 -0.4445 -0.0235 ( 49.90%) 0.7064* C 14 s( 35.25%)p 1.84( 64.75%) 0.0000 0.5937 0.0055 0.4876 -0.0032 0.4105 0.0365 0.4898 -0.0048 15. (1.62116) BD ( 2) C 10 - C 14 ( 46.39%) 0.6811* C 10 s( 2.26%)p43.21( 97.74%) -0.0016 -0.1497 0.0148 -0.7704 0.0231 0.2429 -0.0086 0.5693 -0.0131 ( 53.61%) 0.7322* C 14 s( 0.06%)p99.99( 99.94%) 0.0010 0.0247 0.0028 -0.7718 0.0174 0.1429 -0.0009 0.6188 -0.0063 16. (1.98015) BD ( 1) C 10 - C 16 ( 50.39%) 0.7099* C 10 s( 32.64%)p 2.06( 67.36%) 0.0001 0.5713 -0.0002 0.2864 -0.0003 -0.3453 0.0301 0.6862 0.0244 ( 49.61%) 0.7043* C 16 s( 26.43%)p 2.78( 73.57%) 0.0003 0.5140 0.0078 -0.1892 0.0003 0.3113 0.0244 -0.7761 0.0004 17. (1.98236) BD ( 1) C 11 - H 12 ( 63.57%) 0.7973* C 11 s( 29.99%)p 2.33( 70.01%) 0.0002 -0.5475 0.0080 -0.0961 0.0031 0.8274 -0.0055 0.0787 -0.0041 ( 36.43%) 0.6036* H 12 s(100.00%) -1.0000 -0.0025 18. (1.98221) BD ( 1) C 11 - C 15 ( 50.10%) 0.7078* C 11 s( 35.02%)p 1.86( 64.98%) 0.0002 0.5916 0.0149 -0.5604 -0.0353 0.3684 -0.0209 -0.4447 -0.0235 ( 49.90%) 0.7064* C 15 s( 35.25%)p 1.84( 64.75%) 0.0000 0.5937 0.0055 0.4877 -0.0032 -0.4100 -0.0365 0.4901 -0.0048 19. (1.62121) BD ( 2) C 11 - C 15 ( 46.39%) 0.6811* C 11 s( 2.26%)p43.26( 97.74%) -0.0016 -0.1496 0.0148 -0.7703 0.0231 -0.2428 0.0086 0.5695 -0.0131 ( 53.61%) 0.7322* C 15 s( 0.06%)p99.99( 99.94%) 0.0010 0.0247 0.0028 -0.7718 0.0174 -0.1427 0.0009 0.6189 -0.0063 20. (1.98016) BD ( 1) C 11 - C 17 ( 50.39%) 0.7099* C 11 s( 32.64%)p 2.06( 67.36%) 0.0001 0.5713 -0.0002 0.2864 -0.0003 0.3460 -0.0301 0.6859 0.0245 ( 49.61%) 0.7043* C 17 s( 26.43%)p 2.78( 73.57%) 0.0003 0.5140 0.0078 -0.1893 0.0003 -0.3119 -0.0244 -0.7759 0.0004 21. (1.97964) BD ( 1) C 14 - C 15 ( 50.00%) 0.7071* C 14 s( 34.66%)p 1.88( 65.34%) -0.0001 0.5887 0.0087 -0.0908 -0.0286 -0.8006 -0.0180 0.0486 -0.0268 ( 50.00%) 0.7071* C 15 s( 34.66%)p 1.88( 65.34%) -0.0001 0.5887 0.0087 -0.0910 -0.0286 0.8006 0.0180 0.0481 -0.0268 22. (1.97780) BD ( 1) C 14 - H 22 ( 62.63%) 0.7914* C 14 s( 30.00%)p 2.33( 70.00%) -0.0004 0.5476 -0.0116 -0.3970 -0.0007 0.4102 -0.0060 -0.6116 0.0114 ( 37.37%) 0.6113* H 22 s(100.00%) 1.0000 0.0016 23. (1.97780) BD ( 1) C 15 - H 23 ( 62.63%) 0.7914* C 15 s( 30.00%)p 2.33( 70.00%) -0.0004 0.5476 -0.0116 -0.3969 -0.0007 -0.4107 0.0060 -0.6113 0.0114 ( 37.37%) 0.6113* H 23 s(100.00%) 1.0000 0.0016 24. (1.98085) BD ( 1) C 16 - C 17 ( 50.00%) 0.7071* C 16 s( 26.05%)p 2.84( 73.95%) 0.0002 0.5103 0.0081 0.0076 0.0059 -0.8595 -0.0054 -0.0087 0.0238 ( 50.00%) 0.7071* C 17 s( 26.05%)p 2.84( 73.95%) 0.0002 0.5103 0.0081 0.0070 0.0059 0.8595 0.0054 -0.0092 0.0238 25. (1.98168) BD ( 1) C 16 - H 20 ( 63.57%) 0.7973* C 16 s( 24.48%)p 3.09( 75.52%) 0.0000 0.4947 -0.0059 0.7739 -0.0154 0.2982 0.0020 0.2586 0.0162 ( 36.43%) 0.6036* H 20 s(100.00%) 1.0000 0.0024 26. (1.96369) BD ( 1) C 16 - H 21 ( 63.31%) 0.7957* C 16 s( 23.00%)p 3.35( 77.00%) 0.0002 -0.4795 0.0064 0.6038 -0.0167 -0.2737 -0.0038 -0.5746 -0.0045 ( 36.69%) 0.6057* H 21 s(100.00%) -1.0000 -0.0021 27. (1.98167) BD ( 1) C 17 - H 18 ( 63.57%) 0.7973* C 17 s( 24.48%)p 3.09( 75.52%) 0.0000 0.4947 -0.0059 0.7742 -0.0154 -0.2975 -0.0020 0.2584 0.0162 ( 36.43%) 0.6036* H 18 s(100.00%) 1.0000 0.0024 28. (1.96368) BD ( 1) C 17 - H 19 ( 63.31%) 0.7957* C 17 s( 23.00%)p 3.35( 77.00%) 0.0002 -0.4795 0.0064 0.6034 -0.0167 0.2738 0.0038 -0.5751 -0.0045 ( 36.69%) 0.6057* H 19 s(100.00%) -1.0000 -0.0021 29. (1.99912) CR ( 1) C 1 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 30. (1.99974) CR ( 1) O 2 s(100.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. (1.99912) CR ( 1) C 3 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 32. (1.99880) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0004 0.0000 0.0000 0.0000 -0.0005 0.0000 33. (1.99880) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0004 0.0000 0.0000 0.0000 -0.0005 0.0000 34. (1.99974) CR ( 1) O 8 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 35. (1.99974) CR ( 1) O 9 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 36. (1.99898) CR ( 1) C 10 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0003 0.0000 -0.0012 0.0000 0.0006 0.0000 0.0009 0.0000 37. (1.99898) CR ( 1) C 11 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0003 0.0000 -0.0012 0.0000 -0.0006 0.0000 0.0009 0.0000 38. (1.99887) CR ( 1) C 14 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0006 0.0000 0.0000 0.0000 -0.0008 0.0000 39. (1.99887) CR ( 1) C 15 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0006 0.0000 0.0000 0.0000 -0.0008 0.0000 40. (1.99913) CR ( 1) C 16 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0003 0.0000 41. (1.99913) CR ( 1) C 17 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0003 0.0000 42. (1.96974) LP ( 1) O 2 s( 46.08%)p 1.17( 53.92%) -0.0002 0.6789 0.0014 0.5111 0.0018 0.0001 0.0000 0.5272 0.0006 43. (1.75753) LP ( 2) O 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0039 -0.0022 -0.7204 -0.0023 -0.0001 0.0000 0.6935 0.0029 44. (1.97621) LP ( 1) O 8 s( 60.11%)p 0.66( 39.89%) -0.0005 0.7752 -0.0080 0.2282 -0.0015 0.5630 0.0011 0.1728 -0.0005 45. (1.82912) LP ( 2) O 8 s( 0.16%)p99.99( 99.84%) -0.0001 0.0400 -0.0031 -0.6753 -0.0063 0.4070 0.0038 -0.6137 -0.0058 46. (1.97621) LP ( 1) O 9 s( 60.11%)p 0.66( 39.89%) -0.0005 0.7752 -0.0080 0.2284 -0.0015 -0.5629 -0.0011 0.1728 -0.0005 47. (1.82911) LP ( 2) O 9 s( 0.16%)p99.99( 99.84%) -0.0001 0.0400 -0.0031 -0.6752 -0.0063 -0.4073 -0.0038 -0.6136 -0.0058 48. (0.01794) RY*( 1) C 1 s( 14.14%)p 6.07( 85.86%) 0.0000 -0.0776 0.3680 -0.0279 0.3860 -0.0431 0.7919 -0.0178 0.2821 49. (0.00849) RY*( 2) C 1 s( 0.39%)p99.99( 99.61%) 0.0000 -0.0135 0.0612 -0.0279 0.6011 0.0215 -0.5334 -0.0262 0.5902 50. (0.00209) RY*( 3) C 1 s( 83.84%)p 0.19( 16.16%) 0.0000 0.0216 0.9154 -0.0318 -0.2902 -0.0396 -0.2699 -0.0120 -0.0435 51. (0.00106) RY*( 4) C 1 s( 1.82%)p54.00( 98.18%) 0.0000 -0.0031 0.1348 0.0223 0.6341 -0.0077 -0.1038 -0.0259 -0.7535 52. (0.00235) RY*( 1) O 2 s( 94.81%)p 0.05( 5.19%) 0.0000 -0.0020 0.9737 -0.0010 -0.1957 0.0000 -0.0001 0.0018 -0.1164 53. (0.00094) RY*( 2) O 2 s( 5.04%)p18.83( 94.96%) 0.0000 -0.0139 0.2241 0.0057 0.9132 0.0000 0.0003 0.0082 0.3400 54. (0.00062) RY*( 3) O 2 s( 0.16%)p99.99( 99.84%) 0.0000 -0.0051 0.0397 0.0058 -0.3573 0.0000 0.0004 0.0010 0.9331 55. (0.00053) RY*( 4) O 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0082 1.0000 0.0000 -0.0004 56. (0.01794) RY*( 1) C 3 s( 14.14%)p 6.07( 85.86%) 0.0000 -0.0776 0.3680 -0.0279 0.3863 0.0431 -0.7917 -0.0178 0.2821 57. (0.00849) RY*( 2) C 3 s( 0.39%)p99.99( 99.61%) 0.0000 -0.0135 0.0611 -0.0279 0.6009 -0.0215 0.5337 -0.0262 0.5901 58. (0.00209) RY*( 3) C 3 s( 83.85%)p 0.19( 16.15%) 0.0000 0.0216 0.9154 -0.0318 -0.2899 0.0396 0.2699 -0.0120 -0.0437 59. (0.00106) RY*( 4) C 3 s( 1.81%)p54.34( 98.19%) 0.0000 -0.0031 0.1344 0.0223 0.6341 0.0077 0.1039 -0.0259 -0.7535 60. (0.00367) RY*( 1) C 4 s( 5.23%)p18.14( 94.77%) 0.0000 0.0221 0.2275 -0.0003 0.5318 0.0166 0.2344 0.0091 0.7808 61. (0.00263) RY*( 2) C 4 s( 8.22%)p11.16( 91.78%) 0.0000 0.0040 0.2867 0.0078 -0.4866 -0.0374 0.8239 0.0263 0.0009 62. (0.00204) RY*( 3) C 4 s( 24.37%)p 3.10( 75.63%) 0.0000 0.0154 0.4934 -0.0276 -0.5758 -0.0014 -0.5124 0.0067 0.4018 63. (0.00097) RY*( 4) C 4 s( 62.22%)p 0.61( 37.78%) 0.0000 -0.0223 0.7885 -0.0097 0.3847 -0.0140 -0.0470 -0.0023 -0.4767 64. (0.00367) RY*( 1) C 5 s( 5.22%)p18.16( 94.78%) 0.0000 0.0221 0.2274 -0.0003 0.5321 -0.0166 -0.2342 0.0091 0.7807 65. (0.00263) RY*( 2) C 5 s( 8.20%)p11.19( 91.80%) 0.0000 0.0040 0.2864 0.0078 -0.4857 0.0374 -0.8246 0.0263 0.0006 66. (0.00204) RY*( 3) C 5 s( 24.44%)p 3.09( 75.56%) 0.0000 0.0154 0.4941 -0.0276 -0.5761 0.0014 0.5114 0.0068 0.4017 67. (0.00097) RY*( 4) C 5 s( 62.18%)p 0.61( 37.82%) 0.0000 -0.0223 0.7882 -0.0097 0.3850 0.0140 0.0470 -0.0023 -0.4770 68. (0.00105) RY*( 1) H 6 s(100.00%) -0.0021 1.0000 69. (0.00105) RY*( 1) H 7 s(100.00%) -0.0021 1.0000 70. (0.00165) RY*( 1) O 8 s( 0.08%)p99.99( 99.92%) 0.0000 0.0021 0.0283 -0.0059 0.6695 0.0048 -0.3994 -0.0056 0.6256 71. (0.00078) RY*( 2) O 8 s( 1.01%)p97.99( 98.99%) 0.0000 0.0000 0.1005 0.0067 0.6778 0.0019 0.0026 -0.0066 -0.7283 72. (0.00050) RY*( 3) O 8 s( 74.85%)p 0.34( 25.15%) 0.0000 -0.0072 0.8651 0.0037 0.0671 0.0189 0.4614 0.0040 0.1835 73. (0.00011) RY*( 4) O 8 s( 24.04%)p 3.16( 75.96%) 0.0000 0.0054 0.4902 -0.0009 -0.2962 0.0006 -0.7921 -0.0006 -0.2109 74. (0.00165) RY*( 1) O 9 s( 0.08%)p99.99( 99.92%) 0.0000 0.0021 0.0282 -0.0059 0.6693 -0.0048 0.3997 -0.0056 0.6256 75. (0.00079) RY*( 2) O 9 s( 1.00%)p98.72( 99.00%) 0.0000 0.0000 0.1001 0.0067 0.6778 -0.0019 -0.0021 -0.0066 -0.7284 76. (0.00050) RY*( 3) O 9 s( 74.86%)p 0.34( 25.14%) 0.0000 -0.0072 0.8652 0.0037 0.0676 -0.0189 -0.4613 0.0040 0.1833 77. (0.00011) RY*( 4) O 9 s( 24.03%)p 3.16( 75.97%) 0.0000 0.0054 0.4902 -0.0009 -0.2966 -0.0006 0.7920 -0.0006 -0.2108 78. (0.00406) RY*( 1) C 10 s( 0.09%)p99.99( 99.91%) 0.0000 0.0298 -0.0075 -0.0086 0.2316 -0.0265 -0.9053 -0.0073 0.3535 79. (0.00276) RY*( 2) C 10 s( 0.35%)p99.99( 99.65%) 0.0000 -0.0090 0.0581 0.0171 -0.8115 0.0044 -0.3801 0.0345 -0.4383 80. (0.00165) RY*( 3) C 10 s( 24.80%)p 3.03( 75.20%) 0.0000 0.0190 0.4977 0.0314 0.4862 -0.0071 -0.1529 -0.0005 -0.7008 81. (0.00063) RY*( 4) C 10 s( 74.86%)p 0.34( 25.14%) 0.0000 -0.0125 0.8651 0.0044 -0.2230 0.0133 0.1054 -0.0048 0.4363 82. (0.00406) RY*( 1) C 11 s( 0.09%)p99.99( 99.91%) 0.0000 0.0298 -0.0075 -0.0086 0.2312 0.0264 0.9057 -0.0073 0.3529 83. (0.00276) RY*( 2) C 11 s( 0.35%)p99.99( 99.65%) 0.0000 -0.0090 0.0580 0.0171 -0.8117 -0.0044 0.3794 0.0345 -0.4384 84. (0.00165) RY*( 3) C 11 s( 24.80%)p 3.03( 75.20%) 0.0000 0.0190 0.4977 0.0314 0.4860 0.0071 0.1527 -0.0005 -0.7010 85. (0.00063) RY*( 4) C 11 s( 74.86%)p 0.34( 25.14%) 0.0000 -0.0125 0.8651 0.0044 -0.2229 -0.0133 -0.1052 -0.0047 0.4364 86. (0.00145) RY*( 1) H 12 s(100.00%) -0.0025 1.0000 87. (0.00145) RY*( 1) H 13 s(100.00%) -0.0025 1.0000 88. (0.00448) RY*( 1) C 14 s( 0.16%)p99.99( 99.84%) 0.0000 0.0212 0.0340 0.0123 0.4410 -0.0208 -0.3284 0.0147 0.8338 89. (0.00258) RY*( 2) C 14 s( 0.09%)p99.99( 99.91%) 0.0000 0.0045 0.0288 -0.0117 0.5682 -0.0358 0.8210 -0.0213 0.0212 90. (0.00103) RY*( 3) C 14 s( 17.52%)p 4.71( 82.48%) 0.0000 0.0075 0.4185 0.0155 0.6164 0.0125 -0.4276 -0.0089 -0.5114 91. (0.00040) RY*( 4) C 14 s( 82.26%)p 0.22( 17.74%) 0.0000 -0.0067 0.9070 -0.0120 -0.3188 0.0062 0.1834 -0.0090 0.2045 92. (0.00448) RY*( 1) C 15 s( 0.16%)p99.99( 99.84%) 0.0000 0.0212 0.0340 0.0123 0.4410 0.0208 0.3291 0.0147 0.8335 93. (0.00258) RY*( 2) C 15 s( 0.09%)p99.99( 99.91%) 0.0000 0.0045 0.0289 -0.0118 0.5683 0.0358 -0.8208 -0.0213 0.0218 94. (0.00103) RY*( 3) C 15 s( 17.55%)p 4.70( 82.45%) 0.0000 0.0075 0.4188 0.0155 0.6161 -0.0125 0.4273 -0.0089 -0.5117 95. (0.00040) RY*( 4) C 15 s( 82.24%)p 0.22( 17.76%) 0.0000 -0.0067 0.9068 -0.0120 -0.3190 -0.0062 -0.1834 -0.0090 0.2048 96. (0.00367) RY*( 1) C 16 s( 0.34%)p99.99( 99.66%) 0.0000 0.0049 0.0579 -0.0233 -0.9468 0.0012 -0.3015 0.0002 0.0938 97. (0.00211) RY*( 2) C 16 s( 2.36%)p41.31( 97.64%) 0.0000 0.0239 0.1519 0.0073 0.1385 0.0001 -0.6370 -0.0046 -0.7426 98. (0.00129) RY*( 3) C 16 s( 1.89%)p51.87( 98.11%) 0.0000 0.0060 0.1374 0.0042 -0.2800 -0.0192 0.7089 0.0185 -0.6320 99. (0.00044) RY*( 4) C 16 s( 95.46%)p 0.05( 4.54%) 0.0000 -0.0071 0.9770 0.0019 0.0739 0.0108 0.0171 0.0097 0.1987 100. (0.00367) RY*( 1) C 17 s( 0.33%)p99.99( 99.67%) 0.0000 0.0049 0.0577 -0.0233 -0.9469 -0.0012 0.3009 0.0002 0.0943 101. (0.00211) RY*( 2) C 17 s( 2.37%)p41.26( 97.63%) 0.0000 0.0239 0.1520 0.0073 0.1376 -0.0001 0.6369 -0.0046 -0.7428 102. (0.00129) RY*( 3) C 17 s( 1.89%)p51.81( 98.11%) 0.0000 0.0060 0.1375 0.0042 -0.2800 0.0192 -0.7092 0.0185 -0.6317 103. (0.00044) RY*( 4) C 17 s( 95.45%)p 0.05( 4.55%) 0.0000 -0.0071 0.9770 0.0019 0.0738 -0.0108 -0.0169 0.0097 0.1988 104. (0.00177) RY*( 1) H 18 s(100.00%) -0.0024 1.0000 105. (0.00159) RY*( 1) H 19 s(100.00%) -0.0021 1.0000 106. (0.00176) RY*( 1) H 20 s(100.00%) -0.0024 1.0000 107. (0.00159) RY*( 1) H 21 s(100.00%) -0.0021 1.0000 108. (0.00108) RY*( 1) H 22 s(100.00%) -0.0016 1.0000 109. (0.00108) RY*( 1) H 23 s(100.00%) -0.0016 1.0000 110. (0.13646) BD*( 1) C 1 - O 2 ( 68.77%) 0.8293* C 1 s( 24.57%)p 3.07( 75.43%) -0.0002 0.4957 -0.0044 0.3987 0.0412 -0.6534 0.0055 0.4066 0.0356 ( 31.23%) -0.5588* O 2 s( 26.95%)p 2.71( 73.05%) -0.0001 0.5191 0.0042 -0.3316 0.0089 0.7070 0.0058 -0.3472 0.0085 111. (0.06073) BD*( 1) C 1 - C 5 ( 51.29%) 0.7162* C 1 s( 40.86%)p 1.45( 59.14%) 0.0002 0.6383 -0.0351 -0.5721 0.0105 -0.1658 0.0349 -0.4851 -0.0034 ( 48.71%) -0.6979* C 5 s( 29.15%)p 2.43( 70.85%) 0.0000 0.5400 0.0008 0.5633 0.0136 0.3256 0.0320 0.5327 -0.0143 112. (0.01486) BD*( 1) C 1 - O 8 ( 65.33%) 0.8083* C 1 s( 34.32%)p 1.91( 65.68%) -0.0001 0.5828 0.0590 0.2568 0.0339 0.7350 0.0594 0.2134 0.0213 ( 34.67%) -0.5888* O 8 s( 39.74%)p 1.52( 60.26%) 0.0000 0.6302 0.0156 -0.2492 0.0035 -0.7173 0.0117 -0.1604 0.0027 113. (0.23960) BD*( 2) C 1 - O 8 ( 66.30%) 0.8143* C 1 s( 0.06%)p99.99( 99.94%) -0.0001 0.0241 0.0070 0.6669 -0.0224 -0.0371 0.0051 -0.7430 0.0272 ( 33.70%) -0.5805* O 8 s( 0.01%)p99.99( 99.99%) 0.0000 0.0110 0.0005 0.6555 -0.0063 -0.0496 0.0007 -0.7535 0.0070 114. (0.13649) BD*( 1) O 2 - C 3 ( 31.23%) 0.5588* O 2 s( 26.95%)p 2.71( 73.05%) 0.0001 -0.5191 -0.0042 0.3313 -0.0089 0.7072 0.0058 0.3471 -0.0085 ( 68.77%) -0.8293* C 3 s( 24.57%)p 3.07( 75.43%) 0.0002 -0.4956 0.0044 -0.3986 -0.0412 -0.6536 0.0055 -0.4066 -0.0356 115. (0.06072) BD*( 1) C 3 - C 4 ( 51.29%) 0.7162* C 3 s( 40.86%)p 1.45( 59.14%) 0.0002 0.6383 -0.0351 -0.5721 0.0105 0.1656 -0.0349 -0.4850 -0.0034 ( 48.71%) -0.6979* C 4 s( 29.16%)p 2.43( 70.84%) 0.0000 0.5400 0.0008 0.5634 0.0136 -0.3254 -0.0320 0.5327 -0.0143 116. (0.01486) BD*( 1) C 3 - O 9 ( 65.33%) 0.8083* C 3 s( 34.32%)p 1.91( 65.68%) -0.0001 0.5828 0.0590 0.2571 0.0339 -0.7349 -0.0594 0.2134 0.0213 ( 34.67%) -0.5888* O 9 s( 39.74%)p 1.52( 60.26%) 0.0000 0.6302 0.0156 -0.2495 0.0035 0.7172 -0.0117 -0.1604 0.0027 117. (0.23965) BD*( 2) C 3 - O 9 ( 66.30%) 0.8143* C 3 s( 0.06%)p99.99( 99.94%) -0.0001 0.0241 0.0070 0.6668 -0.0224 0.0373 -0.0051 -0.7430 0.0272 ( 33.70%) -0.5805* O 9 s( 0.01%)p99.99( 99.99%) 0.0000 0.0110 0.0005 0.6554 -0.0063 0.0498 -0.0007 -0.7535 0.0070 118. (0.01292) BD*( 1) C 4 - C 5 ( 50.00%) 0.7071* C 4 s( 34.81%)p 1.87( 65.19%) 0.0000 0.5897 0.0161 -0.0762 -0.0132 0.8022 0.0217 -0.0266 -0.0357 ( 50.00%) -0.7071* C 5 s( 34.80%)p 1.87( 65.20%) 0.0000 0.5897 0.0161 -0.0760 -0.0132 -0.8022 -0.0218 -0.0265 -0.0357 119. (0.41322) BD*( 2) C 4 - C 5 ( 50.00%) 0.7071* C 4 s( 1.36%)p72.37( 98.64%) 0.0005 0.1143 -0.0236 -0.7689 0.0181 -0.1366 -0.0001 0.6132 -0.0132 ( 50.00%) -0.7071* C 5 s( 1.36%)p72.29( 98.64%) 0.0005 0.1144 -0.0237 -0.7690 0.0181 0.1365 0.0001 0.6131 -0.0132 120. (0.01459) BD*( 1) C 4 - H 6 ( 35.64%) 0.5970* C 4 s( 34.64%)p 1.89( 65.36%) 0.0003 -0.5885 0.0058 0.2909 -0.0103 0.4797 -0.0047 0.5820 0.0065 ( 64.36%) -0.8023* H 6 s(100.00%) -1.0000 -0.0021 121. (0.01460) BD*( 1) C 5 - H 7 ( 35.64%) 0.5970* C 5 s( 34.64%)p 1.89( 65.36%) 0.0003 -0.5885 0.0058 0.2909 -0.0103 -0.4795 0.0047 0.5821 0.0065 ( 64.36%) -0.8023* H 7 s(100.00%) -1.0000 -0.0021 122. (0.01157) BD*( 1) C 10 - H 13 ( 36.43%) 0.6036* C 10 s( 29.98%)p 2.34( 70.02%) 0.0002 -0.5475 0.0080 -0.0957 0.0031 -0.8274 0.0055 0.0793 -0.0042 ( 63.57%) -0.7973* H 13 s(100.00%) -1.0000 -0.0025 123. (0.01585) BD*( 1) C 10 - C 14 ( 49.90%) 0.7064* C 10 s( 35.02%)p 1.86( 64.98%) -0.0002 -0.5916 -0.0149 0.5603 0.0353 0.3689 -0.0208 0.4445 0.0235 ( 50.10%) -0.7078* C 14 s( 35.25%)p 1.84( 64.75%) 0.0000 -0.5937 -0.0055 -0.4876 0.0032 -0.4105 -0.0365 -0.4898 0.0048 124. (0.27427) BD*( 2) C 10 - C 14 ( 53.61%) 0.7322* C 10 s( 2.26%)p43.21( 97.74%) -0.0016 -0.1497 0.0148 -0.7704 0.0231 0.2429 -0.0086 0.5693 -0.0131 ( 46.39%) -0.6811* C 14 s( 0.06%)p99.99( 99.94%) 0.0010 0.0247 0.0028 -0.7718 0.0174 0.1429 -0.0009 0.6188 -0.0063 125. (0.01624) BD*( 1) C 10 - C 16 ( 49.61%) 0.7043* C 10 s( 32.64%)p 2.06( 67.36%) -0.0001 -0.5713 0.0002 -0.2864 0.0003 0.3453 -0.0301 -0.6862 -0.0244 ( 50.39%) -0.7099* C 16 s( 26.43%)p 2.78( 73.57%) -0.0003 -0.5140 -0.0078 0.1892 -0.0003 -0.3113 -0.0244 0.7761 -0.0004 126. (0.01156) BD*( 1) C 11 - H 12 ( 36.43%) 0.6036* C 11 s( 29.99%)p 2.33( 70.01%) -0.0002 0.5475 -0.0080 0.0961 -0.0031 -0.8274 0.0055 -0.0787 0.0041 ( 63.57%) -0.7973* H 12 s(100.00%) 1.0000 0.0025 127. (0.01585) BD*( 1) C 11 - C 15 ( 49.90%) 0.7064* C 11 s( 35.02%)p 1.86( 64.98%) -0.0002 -0.5916 -0.0149 0.5604 0.0353 -0.3684 0.0209 0.4447 0.0235 ( 50.10%) -0.7078* C 15 s( 35.25%)p 1.84( 64.75%) 0.0000 -0.5937 -0.0055 -0.4877 0.0032 0.4100 0.0365 -0.4901 0.0048 128. (0.27419) BD*( 2) C 11 - C 15 ( 53.61%) 0.7322* C 11 s( 2.26%)p43.26( 97.74%) -0.0016 -0.1496 0.0148 -0.7703 0.0231 -0.2428 0.0086 0.5695 -0.0131 ( 46.39%) -0.6811* C 15 s( 0.06%)p99.99( 99.94%) 0.0010 0.0247 0.0028 -0.7718 0.0174 -0.1427 0.0009 0.6189 -0.0063 129. (0.01624) BD*( 1) C 11 - C 17 ( 49.61%) 0.7043* C 11 s( 32.64%)p 2.06( 67.36%) -0.0001 -0.5713 0.0002 -0.2864 0.0003 -0.3460 0.0301 -0.6859 -0.0245 ( 50.39%) -0.7099* C 17 s( 26.43%)p 2.78( 73.57%) -0.0003 -0.5140 -0.0078 0.1893 -0.0003 0.3119 0.0244 0.7759 -0.0004 130. (0.01744) BD*( 1) C 14 - C 15 ( 50.00%) 0.7071* C 14 s( 34.66%)p 1.88( 65.34%) -0.0001 0.5887 0.0087 -0.0908 -0.0286 -0.8006 -0.0180 0.0486 -0.0268 ( 50.00%) -0.7071* C 15 s( 34.66%)p 1.88( 65.34%) -0.0001 0.5887 0.0087 -0.0910 -0.0286 0.8006 0.0180 0.0481 -0.0268 131. (0.01347) BD*( 1) C 14 - H 22 ( 37.37%) 0.6113* C 14 s( 30.00%)p 2.33( 70.00%) 0.0004 -0.5476 0.0116 0.3970 0.0007 -0.4102 0.0060 0.6116 -0.0114 ( 62.63%) -0.7914* H 22 s(100.00%) -1.0000 -0.0016 132. (0.01347) BD*( 1) C 15 - H 23 ( 37.37%) 0.6113* C 15 s( 30.00%)p 2.33( 70.00%) 0.0004 -0.5476 0.0116 0.3969 0.0007 0.4107 -0.0060 0.6113 -0.0114 ( 62.63%) -0.7914* H 23 s(100.00%) -1.0000 -0.0016 133. (0.01628) BD*( 1) C 16 - C 17 ( 50.00%) 0.7071* C 16 s( 26.05%)p 2.84( 73.95%) 0.0002 0.5103 0.0081 0.0076 0.0059 -0.8595 -0.0054 -0.0087 0.0238 ( 50.00%) -0.7071* C 17 s( 26.05%)p 2.84( 73.95%) 0.0002 0.5103 0.0081 0.0070 0.0059 0.8595 0.0054 -0.0092 0.0238 134. (0.01251) BD*( 1) C 16 - H 20 ( 36.43%) 0.6036* C 16 s( 24.48%)p 3.09( 75.52%) 0.0000 -0.4947 0.0059 -0.7739 0.0154 -0.2982 -0.0020 -0.2586 -0.0162 ( 63.57%) -0.7973* H 20 s(100.00%) -1.0000 -0.0024 135. (0.01308) BD*( 1) C 16 - H 21 ( 36.69%) 0.6057* C 16 s( 23.00%)p 3.35( 77.00%) -0.0002 0.4795 -0.0064 -0.6038 0.0167 0.2737 0.0038 0.5746 0.0045 ( 63.31%) -0.7957* H 21 s(100.00%) 1.0000 0.0021 136. (0.01252) BD*( 1) C 17 - H 18 ( 36.43%) 0.6036* C 17 s( 24.48%)p 3.09( 75.52%) 0.0000 -0.4947 0.0059 -0.7742 0.0154 0.2975 0.0020 -0.2584 -0.0162 ( 63.57%) -0.7973* H 18 s(100.00%) -1.0000 -0.0024 137. (0.01308) BD*( 1) C 17 - H 19 ( 36.69%) 0.6057* C 17 s( 23.00%)p 3.35( 77.00%) -0.0002 0.4795 -0.0064 -0.6034 0.0167 -0.2738 -0.0038 0.5751 0.0045 ( 63.31%) -0.7957* H 19 s(100.00%) 1.0000 0.0021 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 - O 2 64.7 296.3 60.6 304.2 8.1 113.4 114.4 2.6 2. BD ( 1) C 1 - C 5 128.2 203.3 130.3 193.1 8.2 52.6 31.8 6.8 3. BD ( 1) C 1 - O 8 76.6 71.1 74.5 69.9 2.4 101.9 250.8 1.5 4. BD ( 2) C 1 - O 8 76.6 71.1 138.0 357.2 89.6 138.9 355.7 89.2 5. BD ( 1) O 2 - C 3 115.3 243.7 113.4 245.7 2.6 60.6 55.8 8.1 6. BD ( 1) C 3 - C 4 128.2 156.7 130.3 166.9 8.2 52.6 328.2 6.7 7. BD ( 1) C 3 - O 9 76.6 288.9 74.5 290.1 2.4 101.9 109.2 1.5 8. BD ( 2) C 3 - O 9 76.6 288.9 138.0 2.9 89.6 138.9 4.3 89.2 9. BD ( 1) C 4 - C 5 90.0 90.0 94.3 96.2 7.5 94.3 263.8 7.5 10. BD ( 2) C 4 - C 5 90.0 90.0 51.8 190.3 98.1 51.8 169.7 98.1 11. BD ( 1) C 4 - H 6 139.6 244.4 136.9 239.4 4.3 -- -- -- 12. BD ( 1) C 5 - H 7 139.6 115.6 136.9 120.6 4.3 -- -- -- 14. BD ( 1) C 10 - C 14 124.9 215.7 124.1 210.3 4.5 53.7 42.7 5.8 15. BD ( 2) C 10 - C 14 124.9 215.7 125.4 342.6 94.0 51.4 169.3 94.9 16. BD ( 1) C 10 - C 16 27.5 302.8 30.9 312.2 5.7 153.6 119.4 1.9 18. BD ( 1) C 11 - C 15 125.0 144.3 124.2 149.7 4.5 53.6 317.3 5.8 19. BD ( 2) C 11 - C 15 125.0 144.3 125.4 17.4 94.0 51.4 190.6 94.9 20. BD ( 1) C 11 - C 17 27.5 57.2 31.0 47.8 5.7 153.6 240.7 1.9 21. BD ( 1) C 14 - C 15 90.0 270.0 88.5 261.7 8.4 88.5 98.3 8.4 22. BD ( 1) C 14 - H 22 134.8 135.6 136.6 134.5 2.0 -- -- -- 23. BD ( 1) C 15 - H 23 134.8 224.4 136.6 225.5 2.0 -- -- -- 24. BD ( 1) C 16 - C 17 90.0 270.0 89.0 270.9 1.3 89.0 89.1 1.3 25. BD ( 1) C 16 - H 20 71.6 22.7 71.4 21.6 1.1 -- -- -- 27. BD ( 1) C 17 - H 18 71.6 337.3 71.4 338.5 1.1 -- -- -- 42. LP ( 1) O 2 -- -- 44.2 0.0 -- -- -- -- 43. LP ( 2) O 2 -- -- 46.1 180.0 -- -- -- -- 44. LP ( 1) O 8 -- -- 74.2 68.1 -- -- -- -- 45. LP ( 2) O 8 -- -- 127.9 148.9 -- -- -- -- 46. LP ( 1) O 9 -- -- 74.2 291.9 -- -- -- -- 47. LP ( 2) O 9 -- -- 127.9 211.1 -- -- -- -- 110. BD*( 1) C 1 - O 2 64.7 296.3 60.6 304.2 8.1 113.4 114.4 2.6 113. BD*( 2) C 1 - O 8 76.6 71.1 138.0 357.2 89.6 138.9 355.7 89.2 114. BD*( 1) O 2 - C 3 115.3 243.7 113.4 245.7 2.6 60.6 55.8 8.1 117. BD*( 2) C 3 - O 9 76.6 288.9 138.0 2.9 89.6 138.9 4.3 89.2 119. BD*( 2) C 4 - C 5 90.0 90.0 51.8 190.3 98.1 51.8 169.7 98.1 124. BD*( 2) C 10 - C 14 124.9 215.7 125.4 342.6 94.0 51.4 169.3 94.9 128. BD*( 2) C 11 - C 15 125.0 144.3 125.4 17.4 94.0 51.4 190.6 94.9 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 - O 2 / 49. RY*( 2) C 1 0.60 1.58 0.028 1. BD ( 1) C 1 - O 2 / 57. RY*( 2) C 3 2.53 1.58 0.056 1. BD ( 1) C 1 - O 2 /116. BD*( 1) C 3 - O 9 3.35 1.39 0.061 1. BD ( 1) C 1 - O 2 /121. BD*( 1) C 5 - H 7 1.50 1.31 0.040 2. BD ( 1) C 1 - C 5 / 60. RY*( 1) C 4 0.90 1.74 0.035 2. BD ( 1) C 1 - C 5 / 61. RY*( 2) C 4 0.56 1.48 0.026 2. BD ( 1) C 1 - C 5 / 70. RY*( 1) O 8 1.18 1.81 0.041 2. BD ( 1) C 1 - C 5 /112. BD*( 1) C 1 - O 8 1.40 1.24 0.037 2. BD ( 1) C 1 - C 5 /118. BD*( 1) C 4 - C 5 1.48 1.21 0.038 2. BD ( 1) C 1 - C 5 /119. BD*( 2) C 4 - C 5 0.52 0.69 0.019 2. BD ( 1) C 1 - C 5 /120. BD*( 1) C 4 - H 6 3.50 1.17 0.057 2. BD ( 1) C 1 - C 5 /121. BD*( 1) C 5 - H 7 0.63 1.17 0.024 3. BD ( 1) C 1 - O 8 / 48. RY*( 1) C 1 2.09 1.72 0.054 3. BD ( 1) C 1 - O 8 /111. BD*( 1) C 1 - C 5 1.63 1.51 0.045 3. BD ( 1) C 1 - O 8 /114. BD*( 1) O 2 - C 3 0.86 1.33 0.031 4. BD ( 2) C 1 - O 8 /113. BD*( 2) C 1 - O 8 0.57 0.37 0.014 4. BD ( 2) C 1 - O 8 /119. BD*( 2) C 4 - C 5 4.41 0.38 0.041 5. BD ( 1) O 2 - C 3 / 49. RY*( 2) C 1 2.53 1.58 0.056 5. BD ( 1) O 2 - C 3 / 57. RY*( 2) C 3 0.60 1.58 0.028 5. BD ( 1) O 2 - C 3 /112. BD*( 1) C 1 - O 8 3.35 1.39 0.061 5. BD ( 1) O 2 - C 3 /120. BD*( 1) C 4 - H 6 1.50 1.31 0.040 6. BD ( 1) C 3 - C 4 / 64. RY*( 1) C 5 0.90 1.74 0.035 6. BD ( 1) C 3 - C 4 / 65. RY*( 2) C 5 0.56 1.48 0.026 6. BD ( 1) C 3 - C 4 / 74. RY*( 1) O 9 1.18 1.81 0.041 6. BD ( 1) C 3 - C 4 /116. BD*( 1) C 3 - O 9 1.40 1.24 0.037 6. BD ( 1) C 3 - C 4 /118. BD*( 1) C 4 - C 5 1.48 1.21 0.038 6. BD ( 1) C 3 - C 4 /119. BD*( 2) C 4 - C 5 0.52 0.69 0.019 6. BD ( 1) C 3 - C 4 /120. BD*( 1) C 4 - H 6 0.63 1.17 0.024 6. BD ( 1) C 3 - C 4 /121. BD*( 1) C 5 - H 7 3.49 1.17 0.057 7. BD ( 1) C 3 - O 9 / 56. RY*( 1) C 3 2.09 1.72 0.054 7. BD ( 1) C 3 - O 9 /110. BD*( 1) C 1 - O 2 0.86 1.33 0.031 7. BD ( 1) C 3 - O 9 /115. BD*( 1) C 3 - C 4 1.63 1.51 0.045 8. BD ( 2) C 3 - O 9 /117. BD*( 2) C 3 - O 9 0.57 0.37 0.014 8. BD ( 2) C 3 - O 9 /119. BD*( 2) C 4 - C 5 4.42 0.38 0.041 9. BD ( 1) C 4 - C 5 / 49. RY*( 2) C 1 1.48 1.46 0.042 9. BD ( 1) C 4 - C 5 / 57. RY*( 2) C 3 1.48 1.46 0.042 9. BD ( 1) C 4 - C 5 /110. BD*( 1) C 1 - O 2 0.57 0.95 0.021 9. BD ( 1) C 4 - C 5 /111. BD*( 1) C 1 - C 5 0.81 1.13 0.027 9. BD ( 1) C 4 - C 5 /112. BD*( 1) C 1 - O 8 4.14 1.27 0.065 9. BD ( 1) C 4 - C 5 /114. BD*( 1) O 2 - C 3 0.57 0.95 0.021 9. BD ( 1) C 4 - C 5 /115. BD*( 1) C 3 - C 4 0.81 1.13 0.027 9. BD ( 1) C 4 - C 5 /116. BD*( 1) C 3 - O 9 4.14 1.27 0.065 9. BD ( 1) C 4 - C 5 /120. BD*( 1) C 4 - H 6 1.78 1.19 0.041 9. BD ( 1) C 4 - C 5 /121. BD*( 1) C 5 - H 7 1.78 1.19 0.041 10. BD ( 2) C 4 - C 5 /113. BD*( 2) C 1 - O 8 23.98 0.25 0.071 10. BD ( 2) C 4 - C 5 /117. BD*( 2) C 3 - O 9 23.99 0.25 0.071 11. BD ( 1) C 4 - H 6 / 56. RY*( 1) C 3 0.93 1.17 0.029 11. BD ( 1) C 4 - H 6 / 64. RY*( 1) C 5 0.84 1.59 0.033 11. BD ( 1) C 4 - H 6 /111. BD*( 1) C 1 - C 5 1.94 0.96 0.039 11. BD ( 1) C 4 - H 6 /114. BD*( 1) O 2 - C 3 2.42 0.78 0.040 11. BD ( 1) C 4 - H 6 /115. BD*( 1) C 3 - C 4 0.57 0.96 0.021 11. BD ( 1) C 4 - H 6 /118. BD*( 1) C 4 - C 5 1.91 1.07 0.040 12. BD ( 1) C 5 - H 7 / 48. RY*( 1) C 1 0.93 1.17 0.029 12. BD ( 1) C 5 - H 7 / 60. RY*( 1) C 4 0.84 1.59 0.033 12. BD ( 1) C 5 - H 7 /110. BD*( 1) C 1 - O 2 2.42 0.78 0.040 12. BD ( 1) C 5 - H 7 /111. BD*( 1) C 1 - C 5 0.57 0.96 0.021 12. BD ( 1) C 5 - H 7 /115. BD*( 1) C 3 - C 4 1.94 0.96 0.039 12. BD ( 1) C 5 - H 7 /118. BD*( 1) C 4 - C 5 1.91 1.07 0.040 29. CR ( 1) C 1 / 64. RY*( 1) C 5 1.03 11.26 0.096 29. CR ( 1) C 1 / 65. RY*( 2) C 5 0.68 11.00 0.077 29. CR ( 1) C 1 /110. BD*( 1) C 1 - O 2 0.85 10.45 0.087 29. CR ( 1) C 1 /111. BD*( 1) C 1 - C 5 0.73 10.63 0.080 29. CR ( 1) C 1 /114. BD*( 1) O 2 - C 3 0.63 10.45 0.075 30. CR ( 1) O 2 / 49. RY*( 2) C 1 2.50 19.71 0.198 30. CR ( 1) O 2 / 57. RY*( 2) C 3 2.50 19.71 0.198 31. CR ( 1) C 3 / 60. RY*( 1) C 4 1.03 11.26 0.096 31. CR ( 1) C 3 / 61. RY*( 2) C 4 0.68 11.00 0.077 31. CR ( 1) C 3 /110. BD*( 1) C 1 - O 2 0.63 10.45 0.075 31. CR ( 1) C 3 /114. BD*( 1) O 2 - C 3 0.85 10.45 0.087 31. CR ( 1) C 3 /115. BD*( 1) C 3 - C 4 0.73 10.63 0.080 32. CR ( 1) C 4 / 56. RY*( 1) C 3 0.78 10.70 0.082 32. CR ( 1) C 4 / 57. RY*( 2) C 3 1.15 10.82 0.100 32. CR ( 1) C 4 / 58. RY*( 3) C 3 0.57 11.13 0.071 32. CR ( 1) C 4 / 65. RY*( 2) C 5 2.28 10.86 0.140 32. CR ( 1) C 4 / 68. RY*( 1) H 6 0.76 10.65 0.080 32. CR ( 1) C 4 /116. BD*( 1) C 3 - O 9 0.99 10.63 0.092 32. CR ( 1) C 4 /118. BD*( 1) C 4 - C 5 0.76 10.60 0.081 32. CR ( 1) C 4 /119. BD*( 2) C 4 - C 5 1.15 10.07 0.108 32. CR ( 1) C 4 /121. BD*( 1) C 5 - H 7 0.80 10.55 0.082 33. CR ( 1) C 5 / 48. RY*( 1) C 1 0.78 10.70 0.082 33. CR ( 1) C 5 / 49. RY*( 2) C 1 1.15 10.82 0.100 33. CR ( 1) C 5 / 50. RY*( 3) C 1 0.57 11.13 0.071 33. CR ( 1) C 5 / 61. RY*( 2) C 4 2.28 10.87 0.140 33. CR ( 1) C 5 / 69. RY*( 1) H 7 0.76 10.65 0.080 33. CR ( 1) C 5 /112. BD*( 1) C 1 - O 8 0.99 10.63 0.092 33. CR ( 1) C 5 /118. BD*( 1) C 4 - C 5 0.76 10.60 0.081 33. CR ( 1) C 5 /119. BD*( 2) C 4 - C 5 1.16 10.07 0.108 33. CR ( 1) C 5 /120. BD*( 1) C 4 - H 6 0.80 10.55 0.082 34. CR ( 1) O 8 / 48. RY*( 1) C 1 8.06 19.49 0.355 34. CR ( 1) O 8 /111. BD*( 1) C 1 - C 5 0.82 19.29 0.114 35. CR ( 1) O 9 / 56. RY*( 1) C 3 8.06 19.49 0.355 35. CR ( 1) O 9 /115. BD*( 1) C 3 - C 4 0.82 19.29 0.114 42. LP ( 1) O 2 / 49. RY*( 2) C 1 3.67 1.32 0.063 42. LP ( 1) O 2 / 57. RY*( 2) C 3 3.67 1.32 0.063 42. LP ( 1) O 2 /111. BD*( 1) C 1 - C 5 3.08 1.00 0.050 42. LP ( 1) O 2 /112. BD*( 1) C 1 - O 8 0.68 1.14 0.025 42. LP ( 1) O 2 /115. BD*( 1) C 3 - C 4 3.08 1.00 0.050 42. LP ( 1) O 2 /116. BD*( 1) C 3 - O 9 0.68 1.14 0.025 43. LP ( 2) O 2 /113. BD*( 2) C 1 - O 8 36.83 0.30 0.093 43. LP ( 2) O 2 /117. BD*( 2) C 3 - O 9 36.82 0.30 0.093 44. LP ( 1) O 8 / 48. RY*( 1) C 1 17.59 1.30 0.135 44. LP ( 1) O 8 /110. BD*( 1) C 1 - O 2 1.33 0.92 0.032 44. LP ( 1) O 8 /111. BD*( 1) C 1 - C 5 3.71 1.10 0.057 45. LP ( 2) O 8 /110. BD*( 1) C 1 - O 2 41.99 0.49 0.129 45. LP ( 2) O 8 /111. BD*( 1) C 1 - C 5 16.17 0.67 0.096 46. LP ( 1) O 9 / 56. RY*( 1) C 3 17.59 1.30 0.135 46. LP ( 1) O 9 /114. BD*( 1) O 2 - C 3 1.32 0.92 0.032 46. LP ( 1) O 9 /115. BD*( 1) C 3 - C 4 3.71 1.10 0.057 47. LP ( 2) O 9 /114. BD*( 1) O 2 - C 3 41.99 0.49 0.130 47. LP ( 2) O 9 /115. BD*( 1) C 3 - C 4 16.17 0.67 0.096 110. BD*( 1) C 1 - O 2 / 49. RY*( 2) C 1 0.57 0.51 0.056 110. BD*( 1) C 1 - O 2 / 50. RY*( 3) C 1 0.51 0.82 0.069 110. BD*( 1) C 1 - O 2 / 52. RY*( 1) O 2 0.67 1.56 0.109 110. BD*( 1) C 1 - O 2 / 55. RY*( 4) O 2 0.66 1.20 0.096 110. BD*( 1) C 1 - O 2 /115. BD*( 1) C 3 - C 4 0.66 0.18 0.031 110. BD*( 1) C 1 - O 2 /118. BD*( 1) C 4 - C 5 1.20 0.29 0.061 110. BD*( 1) C 1 - O 2 /121. BD*( 1) C 5 - H 7 0.81 0.24 0.046 113. BD*( 2) C 1 - O 8 / 71. RY*( 2) O 8 1.15 1.06 0.090 113. BD*( 2) C 1 - O 8 /119. BD*( 2) C 4 - C 5 175.70 0.01 0.069 114. BD*( 1) O 2 - C 3 / 52. RY*( 1) O 2 0.67 1.56 0.109 114. BD*( 1) O 2 - C 3 / 55. RY*( 4) O 2 0.66 1.20 0.096 114. BD*( 1) O 2 - C 3 / 57. RY*( 2) C 3 0.57 0.51 0.056 114. BD*( 1) O 2 - C 3 / 58. RY*( 3) C 3 0.51 0.82 0.069 114. BD*( 1) O 2 - C 3 /111. BD*( 1) C 1 - C 5 0.66 0.18 0.031 114. BD*( 1) O 2 - C 3 /118. BD*( 1) C 4 - C 5 1.20 0.29 0.061 114. BD*( 1) O 2 - C 3 /120. BD*( 1) C 4 - H 6 0.81 0.24 0.046 117. BD*( 2) C 3 - O 9 / 75. RY*( 2) O 9 1.15 1.06 0.090 117. BD*( 2) C 3 - O 9 /119. BD*( 2) C 4 - C 5 175.80 0.01 0.069 119. BD*( 2) C 4 - C 5 / 62. RY*( 3) C 4 0.84 1.00 0.057 119. BD*( 2) C 4 - C 5 / 66. RY*( 3) C 5 0.84 1.00 0.057 119. BD*( 2) C 4 - C 5 /120. BD*( 1) C 4 - H 6 1.02 0.48 0.043 119. BD*( 2) C 4 - C 5 /121. BD*( 1) C 5 - H 7 1.02 0.48 0.043 from unit 1 to unit 2 2. BD ( 1) C 1 - C 5 / 79. RY*( 2) C 10 0.28 1.42 0.018 2. BD ( 1) C 1 - C 5 / 80. RY*( 3) C 10 0.26 1.66 0.019 2. BD ( 1) C 1 - C 5 / 81. RY*( 4) C 10 0.17 1.80 0.016 2. BD ( 1) C 1 - C 5 / 90. RY*( 3) C 14 0.17 1.46 0.014 2. BD ( 1) C 1 - C 5 / 96. RY*( 1) C 16 0.11 1.57 0.012 2. BD ( 1) C 1 - C 5 / 97. RY*( 2) C 16 0.28 1.43 0.018 2. BD ( 1) C 1 - C 5 / 99. RY*( 4) C 16 0.06 2.08 0.010 2. BD ( 1) C 1 - C 5 /124. BD*( 2) C 10 - C 14 1.32 0.70 0.029 4. BD ( 2) C 1 - O 8 /123. BD*( 1) C 10 - C 14 0.06 0.93 0.006 4. BD ( 2) C 1 - O 8 /134. BD*( 1) C 16 - H 20 0.36 0.85 0.016 6. BD ( 1) C 3 - C 4 / 83. RY*( 2) C 11 0.27 1.42 0.018 6. BD ( 1) C 3 - C 4 / 84. RY*( 3) C 11 0.26 1.66 0.019 6. BD ( 1) C 3 - C 4 / 85. RY*( 4) C 11 0.17 1.80 0.016 6. BD ( 1) C 3 - C 4 / 94. RY*( 3) C 15 0.17 1.46 0.014 6. BD ( 1) C 3 - C 4 /100. RY*( 1) C 17 0.11 1.57 0.012 6. BD ( 1) C 3 - C 4 /101. RY*( 2) C 17 0.28 1.43 0.018 6. BD ( 1) C 3 - C 4 /103. RY*( 4) C 17 0.06 2.08 0.010 6. BD ( 1) C 3 - C 4 /128. BD*( 2) C 11 - C 15 1.32 0.70 0.029 8. BD ( 2) C 3 - O 9 /127. BD*( 1) C 11 - C 15 0.06 0.93 0.006 8. BD ( 2) C 3 - O 9 /136. BD*( 1) C 17 - H 18 0.35 0.85 0.016 9. BD ( 1) C 4 - C 5 / 78. RY*( 1) C 10 0.34 1.73 0.022 9. BD ( 1) C 4 - C 5 / 81. RY*( 4) C 10 0.06 1.82 0.009 9. BD ( 1) C 4 - C 5 / 82. RY*( 1) C 11 0.34 1.73 0.022 9. BD ( 1) C 4 - C 5 / 85. RY*( 4) C 11 0.06 1.82 0.009 9. BD ( 1) C 4 - C 5 /124. BD*( 2) C 10 - C 14 0.49 0.73 0.018 9. BD ( 1) C 4 - C 5 /128. BD*( 2) C 11 - C 15 0.49 0.73 0.018 10. BD ( 2) C 4 - C 5 / 79. RY*( 2) C 10 0.06 0.99 0.007 10. BD ( 2) C 4 - C 5 / 80. RY*( 3) C 10 0.31 1.23 0.019 10. BD ( 2) C 4 - C 5 / 83. RY*( 2) C 11 0.06 0.99 0.007 10. BD ( 2) C 4 - C 5 / 84. RY*( 3) C 11 0.31 1.23 0.019 10. BD ( 2) C 4 - C 5 /124. BD*( 2) C 10 - C 14 9.30 0.28 0.046 10. BD ( 2) C 4 - C 5 /125. BD*( 1) C 10 - C 16 0.10 0.65 0.008 10. BD ( 2) C 4 - C 5 /128. BD*( 2) C 11 - C 15 9.28 0.28 0.046 10. BD ( 2) C 4 - C 5 /129. BD*( 1) C 11 - C 17 0.10 0.65 0.008 10. BD ( 2) C 4 - C 5 /135. BD*( 1) C 16 - H 21 0.13 0.71 0.009 10. BD ( 2) C 4 - C 5 /137. BD*( 1) C 17 - H 19 0.13 0.71 0.009 11. BD ( 1) C 4 - H 6 / 82. RY*( 1) C 11 0.07 1.56 0.009 11. BD ( 1) C 4 - H 6 / 84. RY*( 3) C 11 0.39 1.52 0.022 11. BD ( 1) C 4 - H 6 / 94. RY*( 3) C 15 0.14 1.32 0.012 11. BD ( 1) C 4 - H 6 /100. RY*( 1) C 17 0.06 1.42 0.008 11. BD ( 1) C 4 - H 6 /128. BD*( 2) C 11 - C 15 1.47 0.56 0.027 12. BD ( 1) C 5 - H 7 / 78. RY*( 1) C 10 0.07 1.56 0.009 12. BD ( 1) C 5 - H 7 / 80. RY*( 3) C 10 0.39 1.52 0.022 12. BD ( 1) C 5 - H 7 / 90. RY*( 3) C 14 0.14 1.32 0.012 12. BD ( 1) C 5 - H 7 / 96. RY*( 1) C 16 0.06 1.42 0.008 12. BD ( 1) C 5 - H 7 /124. BD*( 2) C 10 - C 14 1.47 0.56 0.027 32. CR ( 1) C 4 / 84. RY*( 3) C 11 0.08 11.05 0.026 32. CR ( 1) C 4 /128. BD*( 2) C 11 - C 15 0.37 10.09 0.059 33. CR ( 1) C 5 / 80. RY*( 3) C 10 0.08 11.05 0.026 33. CR ( 1) C 5 /124. BD*( 2) C 10 - C 14 0.37 10.09 0.059 113. BD*( 2) C 1 - O 8 /106. RY*( 1) H 20 0.05 0.74 0.016 113. BD*( 2) C 1 - O 8 /124. BD*( 2) C 10 - C 14 0.48 0.03 0.006 113. BD*( 2) C 1 - O 8 /135. BD*( 1) C 16 - H 21 0.05 0.46 0.012 117. BD*( 2) C 3 - O 9 /104. RY*( 1) H 18 0.05 0.74 0.016 117. BD*( 2) C 3 - O 9 /128. BD*( 2) C 11 - C 15 0.48 0.03 0.006 117. BD*( 2) C 3 - O 9 /137. BD*( 1) C 17 - H 19 0.05 0.46 0.012 119. BD*( 2) C 4 - C 5 / 80. RY*( 3) C 10 0.09 0.97 0.018 119. BD*( 2) C 4 - C 5 / 84. RY*( 3) C 11 0.09 0.97 0.018 119. BD*( 2) C 4 - C 5 /124. BD*( 2) C 10 - C 14 78.38 0.02 0.053 119. BD*( 2) C 4 - C 5 /128. BD*( 2) C 11 - C 15 78.25 0.02 0.053 from unit 2 to unit 1 13. BD ( 1) C 10 - H 13 / 66. RY*( 3) C 5 0.32 1.53 0.020 13. BD ( 1) C 10 - H 13 /118. BD*( 1) C 4 - C 5 0.08 1.05 0.008 13. BD ( 1) C 10 - H 13 /119. BD*( 2) C 4 - C 5 1.11 0.53 0.024 14. BD ( 1) C 10 - C 14 / 51. RY*( 4) C 1 0.10 1.37 0.010 14. BD ( 1) C 10 - C 14 / 64. RY*( 1) C 5 0.08 1.75 0.010 14. BD ( 1) C 10 - C 14 / 65. RY*( 2) C 5 0.36 1.50 0.021 14. BD ( 1) C 10 - C 14 / 66. RY*( 3) C 5 0.58 1.71 0.028 14. BD ( 1) C 10 - C 14 / 67. RY*( 4) C 5 0.07 1.67 0.010 14. BD ( 1) C 10 - C 14 / 69. RY*( 1) H 7 0.07 1.29 0.008 14. BD ( 1) C 10 - C 14 /119. BD*( 2) C 4 - C 5 0.88 0.71 0.025 15. BD ( 2) C 10 - C 14 / 65. RY*( 2) C 5 0.08 1.04 0.009 15. BD ( 2) C 10 - C 14 / 66. RY*( 3) C 5 0.69 1.25 0.029 15. BD ( 2) C 10 - C 14 /119. BD*( 2) C 4 - C 5 18.72 0.25 0.062 15. BD ( 2) C 10 - C 14 /121. BD*( 1) C 5 - H 7 0.08 0.73 0.008 16. BD ( 1) C 10 - C 16 / 50. RY*( 3) C 1 0.16 1.68 0.015 16. BD ( 1) C 10 - C 16 / 51. RY*( 4) C 1 0.16 1.28 0.013 16. BD ( 1) C 10 - C 16 / 64. RY*( 1) C 5 0.53 1.67 0.027 16. BD ( 1) C 10 - C 16 / 65. RY*( 2) C 5 0.17 1.41 0.014 16. BD ( 1) C 10 - C 16 / 66. RY*( 3) C 5 0.15 1.62 0.014 16. BD ( 1) C 10 - C 16 /113. BD*( 2) C 1 - O 8 0.06 0.61 0.006 16. BD ( 1) C 10 - C 16 /119. BD*( 2) C 4 - C 5 1.32 0.62 0.028 17. BD ( 1) C 11 - H 12 / 62. RY*( 3) C 4 0.32 1.53 0.020 17. BD ( 1) C 11 - H 12 /118. BD*( 1) C 4 - C 5 0.08 1.05 0.008 17. BD ( 1) C 11 - H 12 /119. BD*( 2) C 4 - C 5 1.11 0.53 0.024 18. BD ( 1) C 11 - C 15 / 59. RY*( 4) C 3 0.10 1.37 0.010 18. BD ( 1) C 11 - C 15 / 60. RY*( 1) C 4 0.08 1.75 0.010 18. BD ( 1) C 11 - C 15 / 61. RY*( 2) C 4 0.36 1.50 0.021 18. BD ( 1) C 11 - C 15 / 62. RY*( 3) C 4 0.58 1.70 0.028 18. BD ( 1) C 11 - C 15 / 63. RY*( 4) C 4 0.07 1.67 0.010 18. BD ( 1) C 11 - C 15 / 68. RY*( 1) H 6 0.07 1.29 0.008 18. BD ( 1) C 11 - C 15 /119. BD*( 2) C 4 - C 5 0.88 0.71 0.025 19. BD ( 2) C 11 - C 15 / 61. RY*( 2) C 4 0.08 1.04 0.009 19. BD ( 2) C 11 - C 15 / 62. RY*( 3) C 4 0.69 1.25 0.029 19. BD ( 2) C 11 - C 15 /119. BD*( 2) C 4 - C 5 18.70 0.25 0.062 19. BD ( 2) C 11 - C 15 /120. BD*( 1) C 4 - H 6 0.08 0.73 0.008 20. BD ( 1) C 11 - C 17 / 58. RY*( 3) C 3 0.16 1.68 0.015 20. BD ( 1) C 11 - C 17 / 59. RY*( 4) C 3 0.16 1.28 0.013 20. BD ( 1) C 11 - C 17 / 60. RY*( 1) C 4 0.53 1.67 0.027 20. BD ( 1) C 11 - C 17 / 61. RY*( 2) C 4 0.17 1.41 0.014 20. BD ( 1) C 11 - C 17 / 62. RY*( 3) C 4 0.15 1.62 0.014 20. BD ( 1) C 11 - C 17 /117. BD*( 2) C 3 - O 9 0.06 0.61 0.006 20. BD ( 1) C 11 - C 17 /119. BD*( 2) C 4 - C 5 1.32 0.62 0.028 21. BD ( 1) C 14 - C 15 / 60. RY*( 1) C 4 0.10 1.74 0.012 21. BD ( 1) C 14 - C 15 / 62. RY*( 3) C 4 0.07 1.69 0.009 21. BD ( 1) C 14 - C 15 / 64. RY*( 1) C 5 0.10 1.74 0.012 21. BD ( 1) C 14 - C 15 / 66. RY*( 3) C 5 0.07 1.69 0.009 24. BD ( 1) C 16 - C 17 / 50. RY*( 3) C 1 0.06 1.64 0.009 24. BD ( 1) C 16 - C 17 / 58. RY*( 3) C 3 0.06 1.64 0.009 25. BD ( 1) C 16 - H 20 / 50. RY*( 3) C 1 0.10 1.55 0.011 25. BD ( 1) C 16 - H 20 / 51. RY*( 4) C 1 0.07 1.15 0.008 25. BD ( 1) C 16 - H 20 /110. BD*( 1) C 1 - O 2 0.10 0.73 0.008 25. BD ( 1) C 16 - H 20 /113. BD*( 2) C 1 - O 8 0.66 0.48 0.017 26. BD ( 1) C 16 - H 21 / 64. RY*( 1) C 5 0.05 1.54 0.008 26. BD ( 1) C 16 - H 21 /113. BD*( 2) C 1 - O 8 0.09 0.48 0.006 27. BD ( 1) C 17 - H 18 / 58. RY*( 3) C 3 0.10 1.55 0.011 27. BD ( 1) C 17 - H 18 / 59. RY*( 4) C 3 0.07 1.15 0.008 27. BD ( 1) C 17 - H 18 /114. BD*( 1) O 2 - C 3 0.10 0.73 0.008 27. BD ( 1) C 17 - H 18 /117. BD*( 2) C 3 - O 9 0.66 0.48 0.017 28. BD ( 1) C 17 - H 19 / 60. RY*( 1) C 4 0.05 1.54 0.008 28. BD ( 1) C 17 - H 19 /117. BD*( 2) C 3 - O 9 0.09 0.48 0.006 36. CR ( 1) C 10 / 66. RY*( 3) C 5 0.09 11.08 0.028 36. CR ( 1) C 10 /119. BD*( 2) C 4 - C 5 0.35 10.08 0.059 37. CR ( 1) C 11 / 62. RY*( 3) C 4 0.09 11.08 0.028 37. CR ( 1) C 11 /119. BD*( 2) C 4 - C 5 0.35 10.08 0.059 124. BD*( 2) C 10 - C 14 /111. BD*( 1) C 1 - C 5 0.22 0.40 0.021 124. BD*( 2) C 10 - C 14 /121. BD*( 1) C 5 - H 7 0.07 0.46 0.013 128. BD*( 2) C 11 - C 15 /115. BD*( 1) C 3 - C 4 0.22 0.40 0.021 128. BD*( 2) C 11 - C 15 /120. BD*( 1) C 4 - H 6 0.07 0.46 0.013 within unit 2 13. BD ( 1) C 10 - H 13 / 88. RY*( 1) C 14 0.81 1.57 0.032 13. BD ( 1) C 10 - H 13 /123. BD*( 1) C 10 - C 14 1.12 1.08 0.031 13. BD ( 1) C 10 - H 13 /124. BD*( 2) C 10 - C 14 0.90 0.54 0.021 13. BD ( 1) C 10 - H 13 /130. BD*( 1) C 14 - C 15 3.62 1.08 0.056 13. BD ( 1) C 10 - H 13 /133. BD*( 1) C 16 - C 17 2.62 0.88 0.043 14. BD ( 1) C 10 - C 14 / 92. RY*( 1) C 15 1.12 1.75 0.040 14. BD ( 1) C 10 - C 14 / 93. RY*( 2) C 15 1.14 1.37 0.035 14. BD ( 1) C 10 - C 14 / 96. RY*( 1) C 16 0.86 1.58 0.033 14. BD ( 1) C 10 - C 14 /122. BD*( 1) C 10 - H 13 1.25 1.19 0.034 14. BD ( 1) C 10 - C 14 /124. BD*( 2) C 10 - C 14 0.77 0.72 0.023 14. BD ( 1) C 10 - C 14 /125. BD*( 1) C 10 - C 16 1.17 1.09 0.032 14. BD ( 1) C 10 - C 14 /130. BD*( 1) C 14 - C 15 2.78 1.26 0.053 14. BD ( 1) C 10 - C 14 /131. BD*( 1) C 14 - H 22 1.38 1.18 0.036 14. BD ( 1) C 10 - C 14 /132. BD*( 1) C 15 - H 23 2.14 1.18 0.045 14. BD ( 1) C 10 - C 14 /134. BD*( 1) C 16 - H 20 1.03 1.17 0.031 15. BD ( 2) C 10 - C 14 / 94. RY*( 3) C 15 1.02 1.02 0.032 15. BD ( 2) C 10 - C 14 /124. BD*( 2) C 10 - C 14 0.76 0.27 0.013 15. BD ( 2) C 10 - C 14 /128. BD*( 2) C 11 - C 15 18.30 0.27 0.064 15. BD ( 2) C 10 - C 14 /134. BD*( 1) C 16 - H 20 1.08 0.72 0.028 15. BD ( 2) C 10 - C 14 /135. BD*( 1) C 16 - H 21 1.76 0.70 0.035 16. BD ( 1) C 10 - C 16 / 89. RY*( 2) C 14 1.36 1.29 0.038 16. BD ( 1) C 10 - C 16 /102. RY*( 3) C 17 0.71 1.27 0.027 16. BD ( 1) C 10 - C 16 /122. BD*( 1) C 10 - H 13 0.51 1.10 0.021 16. BD ( 1) C 10 - C 16 /123. BD*( 1) C 10 - C 14 1.53 1.17 0.038 16. BD ( 1) C 10 - C 16 /131. BD*( 1) C 14 - H 22 2.66 1.09 0.048 16. BD ( 1) C 10 - C 16 /133. BD*( 1) C 16 - C 17 0.57 0.97 0.021 16. BD ( 1) C 10 - C 16 /134. BD*( 1) C 16 - H 20 0.71 1.09 0.025 16. BD ( 1) C 10 - C 16 /135. BD*( 1) C 16 - H 21 0.68 1.07 0.024 16. BD ( 1) C 10 - C 16 /136. BD*( 1) C 17 - H 18 0.56 1.09 0.022 16. BD ( 1) C 10 - C 16 /137. BD*( 1) C 17 - H 19 0.53 1.07 0.021 17. BD ( 1) C 11 - H 12 / 92. RY*( 1) C 15 0.81 1.57 0.032 17. BD ( 1) C 11 - H 12 /127. BD*( 1) C 11 - C 15 1.12 1.08 0.031 17. BD ( 1) C 11 - H 12 /128. BD*( 2) C 11 - C 15 0.90 0.54 0.021 17. BD ( 1) C 11 - H 12 /130. BD*( 1) C 14 - C 15 3.62 1.08 0.056 17. BD ( 1) C 11 - H 12 /133. BD*( 1) C 16 - C 17 2.62 0.88 0.043 18. BD ( 1) C 11 - C 15 / 88. RY*( 1) C 14 1.12 1.75 0.040 18. BD ( 1) C 11 - C 15 / 89. RY*( 2) C 14 1.14 1.37 0.035 18. BD ( 1) C 11 - C 15 /100. RY*( 1) C 17 0.86 1.58 0.033 18. BD ( 1) C 11 - C 15 /126. BD*( 1) C 11 - H 12 1.25 1.19 0.034 18. BD ( 1) C 11 - C 15 /128. BD*( 2) C 11 - C 15 0.77 0.72 0.022 18. BD ( 1) C 11 - C 15 /129. BD*( 1) C 11 - C 17 1.17 1.09 0.032 18. BD ( 1) C 11 - C 15 /130. BD*( 1) C 14 - C 15 2.78 1.26 0.053 18. BD ( 1) C 11 - C 15 /131. BD*( 1) C 14 - H 22 2.14 1.18 0.045 18. BD ( 1) C 11 - C 15 /132. BD*( 1) C 15 - H 23 1.38 1.18 0.036 18. BD ( 1) C 11 - C 15 /136. BD*( 1) C 17 - H 18 1.03 1.17 0.031 19. BD ( 2) C 11 - C 15 / 90. RY*( 3) C 14 1.02 1.02 0.032 19. BD ( 2) C 11 - C 15 /124. BD*( 2) C 10 - C 14 18.30 0.27 0.064 19. BD ( 2) C 11 - C 15 /128. BD*( 2) C 11 - C 15 0.76 0.27 0.013 19. BD ( 2) C 11 - C 15 /136. BD*( 1) C 17 - H 18 1.08 0.72 0.028 19. BD ( 2) C 11 - C 15 /137. BD*( 1) C 17 - H 19 1.76 0.70 0.035 20. BD ( 1) C 11 - C 17 / 93. RY*( 2) C 15 1.36 1.29 0.038 20. BD ( 1) C 11 - C 17 / 98. RY*( 3) C 16 0.71 1.27 0.027 20. BD ( 1) C 11 - C 17 /126. BD*( 1) C 11 - H 12 0.51 1.10 0.021 20. BD ( 1) C 11 - C 17 /127. BD*( 1) C 11 - C 15 1.53 1.17 0.038 20. BD ( 1) C 11 - C 17 /132. BD*( 1) C 15 - H 23 2.66 1.09 0.048 20. BD ( 1) C 11 - C 17 /133. BD*( 1) C 16 - C 17 0.57 0.97 0.021 20. BD ( 1) C 11 - C 17 /134. BD*( 1) C 16 - H 20 0.56 1.09 0.022 20. BD ( 1) C 11 - C 17 /135. BD*( 1) C 16 - H 21 0.53 1.07 0.021 20. BD ( 1) C 11 - C 17 /136. BD*( 1) C 17 - H 18 0.71 1.09 0.025 20. BD ( 1) C 11 - C 17 /137. BD*( 1) C 17 - H 19 0.68 1.07 0.024 21. BD ( 1) C 14 - C 15 / 78. RY*( 1) C 10 1.37 1.70 0.043 21. BD ( 1) C 14 - C 15 / 79. RY*( 2) C 10 0.76 1.41 0.029 21. BD ( 1) C 14 - C 15 / 82. RY*( 1) C 11 1.37 1.70 0.043 21. BD ( 1) C 14 - C 15 / 83. RY*( 2) C 11 0.76 1.41 0.029 21. BD ( 1) C 14 - C 15 /122. BD*( 1) C 10 - H 13 2.32 1.17 0.047 21. BD ( 1) C 14 - C 15 /123. BD*( 1) C 10 - C 14 2.59 1.24 0.051 21. BD ( 1) C 14 - C 15 /126. BD*( 1) C 11 - H 12 2.32 1.17 0.047 21. BD ( 1) C 14 - C 15 /127. BD*( 1) C 11 - C 15 2.59 1.24 0.051 21. BD ( 1) C 14 - C 15 /131. BD*( 1) C 14 - H 22 1.06 1.16 0.031 21. BD ( 1) C 14 - C 15 /132. BD*( 1) C 15 - H 23 1.06 1.16 0.031 22. BD ( 1) C 14 - H 22 / 78. RY*( 1) C 10 0.83 1.53 0.032 22. BD ( 1) C 14 - H 22 / 92. RY*( 1) C 15 0.92 1.57 0.034 22. BD ( 1) C 14 - H 22 /123. BD*( 1) C 10 - C 14 1.24 1.07 0.033 22. BD ( 1) C 14 - H 22 /125. BD*( 1) C 10 - C 16 4.02 0.91 0.054 22. BD ( 1) C 14 - H 22 /127. BD*( 1) C 11 - C 15 3.27 1.07 0.053 22. BD ( 1) C 14 - H 22 /128. BD*( 2) C 11 - C 15 0.60 0.54 0.017 22. BD ( 1) C 14 - H 22 /130. BD*( 1) C 14 - C 15 0.97 1.07 0.029 23. BD ( 1) C 15 - H 23 / 82. RY*( 1) C 11 0.83 1.53 0.032 23. BD ( 1) C 15 - H 23 / 88. RY*( 1) C 14 0.92 1.57 0.034 23. BD ( 1) C 15 - H 23 /123. BD*( 1) C 10 - C 14 3.27 1.07 0.053 23. BD ( 1) C 15 - H 23 /124. BD*( 2) C 10 - C 14 0.60 0.54 0.017 23. BD ( 1) C 15 - H 23 /127. BD*( 1) C 11 - C 15 1.24 1.07 0.033 23. BD ( 1) C 15 - H 23 /129. BD*( 1) C 11 - C 17 4.02 0.91 0.054 23. BD ( 1) C 15 - H 23 /130. BD*( 1) C 14 - C 15 0.97 1.07 0.029 24. BD ( 1) C 16 - C 17 / 79. RY*( 2) C 10 0.52 1.30 0.023 24. BD ( 1) C 16 - C 17 / 83. RY*( 2) C 11 0.52 1.30 0.023 24. BD ( 1) C 16 - C 17 /122. BD*( 1) C 10 - H 13 2.03 1.06 0.041 24. BD ( 1) C 16 - C 17 /125. BD*( 1) C 10 - C 16 0.59 0.96 0.021 24. BD ( 1) C 16 - C 17 /126. BD*( 1) C 11 - H 12 2.03 1.06 0.041 24. BD ( 1) C 16 - C 17 /129. BD*( 1) C 11 - C 17 0.59 0.96 0.021 24. BD ( 1) C 16 - C 17 /134. BD*( 1) C 16 - H 20 0.62 1.05 0.023 24. BD ( 1) C 16 - C 17 /135. BD*( 1) C 16 - H 21 0.60 1.02 0.022 24. BD ( 1) C 16 - C 17 /136. BD*( 1) C 17 - H 18 0.62 1.05 0.023 24. BD ( 1) C 16 - C 17 /137. BD*( 1) C 17 - H 19 0.60 1.02 0.022 25. BD ( 1) C 16 - H 20 /100. RY*( 1) C 17 0.86 1.37 0.031 25. BD ( 1) C 16 - H 20 /123. BD*( 1) C 10 - C 14 2.97 1.04 0.050 25. BD ( 1) C 16 - H 20 /125. BD*( 1) C 10 - C 16 0.51 0.88 0.019 25. BD ( 1) C 16 - H 20 /129. BD*( 1) C 11 - C 17 0.95 0.88 0.026 25. BD ( 1) C 16 - H 20 /137. BD*( 1) C 17 - H 19 0.60 0.94 0.021 26. BD ( 1) C 16 - H 21 /100. RY*( 1) C 17 0.56 1.36 0.025 26. BD ( 1) C 16 - H 21 /124. BD*( 2) C 10 - C 14 7.01 0.50 0.057 26. BD ( 1) C 16 - H 21 /129. BD*( 1) C 11 - C 17 0.97 0.88 0.026 26. BD ( 1) C 16 - H 21 /136. BD*( 1) C 17 - H 18 0.72 0.96 0.024 27. BD ( 1) C 17 - H 18 / 96. RY*( 1) C 16 0.86 1.37 0.031 27. BD ( 1) C 17 - H 18 /125. BD*( 1) C 10 - C 16 0.95 0.88 0.026 27. BD ( 1) C 17 - H 18 /127. BD*( 1) C 11 - C 15 2.96 1.04 0.050 27. BD ( 1) C 17 - H 18 /129. BD*( 1) C 11 - C 17 0.51 0.88 0.019 27. BD ( 1) C 17 - H 18 /135. BD*( 1) C 16 - H 21 0.61 0.94 0.021 28. BD ( 1) C 17 - H 19 / 96. RY*( 1) C 16 0.56 1.36 0.025 28. BD ( 1) C 17 - H 19 /125. BD*( 1) C 10 - C 16 0.97 0.88 0.026 28. BD ( 1) C 17 - H 19 /128. BD*( 2) C 11 - C 15 7.01 0.50 0.057 28. BD ( 1) C 17 - H 19 /134. BD*( 1) C 16 - H 20 0.72 0.96 0.024 36. CR ( 1) C 10 / 87. RY*( 1) H 13 0.67 10.67 0.075 36. CR ( 1) C 10 / 88. RY*( 1) C 14 0.54 11.12 0.070 36. CR ( 1) C 10 / 89. RY*( 2) C 14 1.56 10.75 0.116 36. CR ( 1) C 10 / 98. RY*( 3) C 16 1.43 10.73 0.111 36. CR ( 1) C 10 /123. BD*( 1) C 10 - C 14 0.60 10.63 0.071 36. CR ( 1) C 10 /124. BD*( 2) C 10 - C 14 0.84 10.09 0.088 36. CR ( 1) C 10 /130. BD*( 1) C 14 - C 15 0.65 10.63 0.074 36. CR ( 1) C 10 /131. BD*( 1) C 14 - H 22 0.57 10.55 0.069 37. CR ( 1) C 11 / 86. RY*( 1) H 12 0.67 10.67 0.075 37. CR ( 1) C 11 / 92. RY*( 1) C 15 0.55 11.12 0.070 37. CR ( 1) C 11 / 93. RY*( 2) C 15 1.56 10.75 0.116 37. CR ( 1) C 11 /102. RY*( 3) C 17 1.43 10.73 0.111 37. CR ( 1) C 11 /127. BD*( 1) C 11 - C 15 0.60 10.63 0.071 37. CR ( 1) C 11 /128. BD*( 2) C 11 - C 15 0.84 10.09 0.088 37. CR ( 1) C 11 /130. BD*( 1) C 14 - C 15 0.65 10.63 0.074 37. CR ( 1) C 11 /132. BD*( 1) C 15 - H 23 0.57 10.55 0.069 38. CR ( 1) C 14 / 79. RY*( 2) C 10 2.97 10.77 0.160 38. CR ( 1) C 14 / 93. RY*( 2) C 15 1.60 10.71 0.117 38. CR ( 1) C 14 / 94. RY*( 3) C 15 0.72 10.82 0.079 38. CR ( 1) C 14 /108. RY*( 1) H 22 0.63 10.61 0.073 38. CR ( 1) C 14 /122. BD*( 1) C 10 - H 13 0.56 10.53 0.069 38. CR ( 1) C 14 /123. BD*( 1) C 10 - C 14 0.52 10.60 0.067 38. CR ( 1) C 14 /125. BD*( 1) C 10 - C 16 0.62 10.43 0.072 38. CR ( 1) C 14 /127. BD*( 1) C 11 - C 15 0.61 10.60 0.072 38. CR ( 1) C 14 /132. BD*( 1) C 15 - H 23 0.50 10.52 0.065 39. CR ( 1) C 15 / 83. RY*( 2) C 11 2.97 10.77 0.160 39. CR ( 1) C 15 / 89. RY*( 2) C 14 1.60 10.71 0.117 39. CR ( 1) C 15 / 90. RY*( 3) C 14 0.72 10.82 0.079 39. CR ( 1) C 15 /109. RY*( 1) H 23 0.63 10.61 0.073 39. CR ( 1) C 15 /123. BD*( 1) C 10 - C 14 0.61 10.60 0.072 39. CR ( 1) C 15 /126. BD*( 1) C 11 - H 12 0.56 10.53 0.069 39. CR ( 1) C 15 /127. BD*( 1) C 11 - C 15 0.52 10.60 0.066 39. CR ( 1) C 15 /129. BD*( 1) C 11 - C 17 0.62 10.43 0.072 39. CR ( 1) C 15 /131. BD*( 1) C 14 - H 22 0.50 10.52 0.065 40. CR ( 1) C 16 / 78. RY*( 1) C 10 0.66 11.07 0.076 40. CR ( 1) C 16 / 81. RY*( 4) C 10 0.66 11.16 0.077 40. CR ( 1) C 16 /102. RY*( 3) C 17 0.63 10.70 0.073 40. CR ( 1) C 16 /106. RY*( 1) H 20 0.64 10.79 0.074 40. CR ( 1) C 16 /107. RY*( 1) H 21 0.56 10.71 0.069 41. CR ( 1) C 17 / 82. RY*( 1) C 11 0.66 11.07 0.076 41. CR ( 1) C 17 / 85. RY*( 4) C 11 0.66 11.16 0.077 41. CR ( 1) C 17 / 98. RY*( 3) C 16 0.63 10.70 0.073 41. CR ( 1) C 17 /104. RY*( 1) H 18 0.64 10.79 0.074 41. CR ( 1) C 17 /105. RY*( 1) H 19 0.56 10.71 0.069 124. BD*( 2) C 10 - C 14 / 80. RY*( 3) C 10 0.60 0.96 0.057 124. BD*( 2) C 10 - C 14 / 90. RY*( 3) C 14 0.95 0.76 0.065 124. BD*( 2) C 10 - C 14 /125. BD*( 1) C 10 - C 16 0.79 0.37 0.040 124. BD*( 2) C 10 - C 14 /135. BD*( 1) C 16 - H 21 0.88 0.43 0.046 128. BD*( 2) C 11 - C 15 / 84. RY*( 3) C 11 0.60 0.96 0.057 128. BD*( 2) C 11 - C 15 / 94. RY*( 3) C 15 0.95 0.76 0.065 128. BD*( 2) C 11 - C 15 /129. BD*( 1) C 11 - C 17 0.79 0.37 0.040 128. BD*( 2) C 11 - C 15 /137. BD*( 1) C 17 - H 19 0.88 0.43 0.046 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H2O3) 1. BD ( 1) C 1 - O 2 1.98791 -0.85522 116(v),57(v),121(v),49(g) 2. BD ( 1) C 1 - C 5 1.98214 -0.71010 120(v),124(r),118(g),112(g) 70(v),60(v),119(g),121(g) 61(v),97(r),79(r),80(r) 81(r),90(r),96(r),99(r) 3. BD ( 1) C 1 - O 8 1.99656 -1.11529 48(g),111(g),114(v) 4. BD ( 2) C 1 - O 8 1.97437 -0.39753 119(v),113(g),134(r),123(r) 124(r) 5. BD ( 1) O 2 - C 3 1.98791 -0.85517 112(v),49(v),120(v),57(g) 6. BD ( 1) C 3 - C 4 1.98215 -0.71013 121(v),128(r),118(g),116(g) 74(v),64(v),119(g),120(g) 65(v),101(r),83(r),84(r) 85(r),94(r),100(r),103(r) 7. BD ( 1) C 3 - O 9 1.99656 -1.11529 56(g),115(g),110(v) 8. BD ( 2) C 3 - O 9 1.97436 -0.39752 119(v),117(g),136(r),127(r) 128(r) 9. BD ( 1) C 4 - C 5 1.97895 -0.73284 116(v),112(v),120(g),121(g) 57(v),49(v),115(g),111(g) 110(v),114(v),124(r),128(r) 78(r),82(r),81(r),85(r) 10. BD ( 2) C 4 - C 5 1.66397 -0.28132 117(v),113(v),124(r),128(r) 80(r),84(r),137(r),135(r) 125(r),129(r),79(r),83(r) 11. BD ( 1) C 4 - H 6 1.97548 -0.56464 114(v),111(v),118(g),128(r) 56(v),64(v),115(g),119(g) 84(r),94(r),82(r),100(r) 12. BD ( 1) C 5 - H 7 1.97547 -0.56464 110(v),115(v),118(g),124(r) 48(v),60(v),111(g),119(g) 80(r),90(r),78(r),96(r) 29. CR ( 1) C 1 1.99912 -10.22911 64(v),110(g),111(g),65(v) 114(v) 30. CR ( 1) O 2 1.99974 -18.98915 49(v),57(v) 31. CR ( 1) C 3 1.99912 -10.22911 60(v),114(g),115(g),61(v) 110(v) 32. CR ( 1) C 4 1.99880 -10.09390 65(v),119(g),57(v),116(v) 121(v),56(v),118(g),68(v) 58(v),128(r),84(r) 33. CR ( 1) C 5 1.99880 -10.09391 61(v),119(g),49(v),112(v) 120(v),48(v),118(g),69(v) 50(v),124(r),80(r) 34. CR ( 1) O 8 1.99974 -18.89288 48(v),111(v) 35. CR ( 1) O 9 1.99974 -18.89288 56(v),115(v) 42. LP ( 1) O 2 1.96974 -0.60205 49(v),57(v),111(v),115(v) 112(v),116(v) 43. LP ( 2) O 2 1.75753 -0.32772 113(v),117(v) 44. LP ( 1) O 8 1.97621 -0.69891 48(v),111(v),110(v) 45. LP ( 2) O 8 1.82912 -0.27557 110(v),111(v) 46. LP ( 1) O 9 1.97621 -0.69890 56(v),115(v),114(v) 47. LP ( 2) O 9 1.82911 -0.27557 114(v),115(v) 48. RY*( 1) C 1 0.01794 0.60116 49. RY*( 2) C 1 0.00849 0.72263 50. RY*( 3) C 1 0.00209 1.03847 51. RY*( 4) C 1 0.00106 0.63925 52. RY*( 1) O 2 0.00235 1.77270 53. RY*( 2) O 2 0.00094 1.11244 54. RY*( 3) O 2 0.00062 1.02686 55. RY*( 4) O 2 0.00053 1.41671 56. RY*( 1) C 3 0.01794 0.60113 57. RY*( 2) C 3 0.00849 0.72266 58. RY*( 3) C 3 0.00209 1.03845 59. RY*( 4) C 3 0.00106 0.63928 60. RY*( 1) C 4 0.00367 1.02841 61. RY*( 2) C 4 0.00263 0.77126 62. RY*( 3) C 4 0.00204 0.97821 63. RY*( 4) C 4 0.00097 0.94454 64. RY*( 1) C 5 0.00367 1.02829 65. RY*( 2) C 5 0.00263 0.77106 66. RY*( 3) C 5 0.00204 0.97884 67. RY*( 4) C 5 0.00097 0.94432 68. RY*( 1) H 6 0.00105 0.55984 69. RY*( 1) H 7 0.00105 0.55985 70. RY*( 1) O 8 0.00165 1.09724 71. RY*( 2) O 8 0.00078 1.03286 72. RY*( 3) O 8 0.00050 1.81611 73. RY*( 4) O 8 0.00011 1.03969 74. RY*( 1) O 9 0.00165 1.09725 75. RY*( 2) O 9 0.00079 1.03278 76. RY*( 3) O 9 0.00050 1.81625 77. RY*( 4) O 9 0.00011 1.03968 110. BD*( 1) C 1 - O 2 0.13646 0.21706 114(g),118(v),121(v),52(g) 55(g),49(g),50(g) 111. BD*( 1) C 1 - C 5 0.06073 0.39766 112. BD*( 1) C 1 - O 8 0.01486 0.53336 113. BD*( 2) C 1 - O 8 0.23960 -0.03206 117(r),119(v),71(g),124(r) 114. BD*( 1) O 2 - C 3 0.13649 0.21702 110(g),118(v),120(v),52(g) 55(g),57(g),58(g) 115. BD*( 1) C 3 - C 4 0.06072 0.39772 116. BD*( 1) C 3 - O 9 0.01486 0.53336 117. BD*( 2) C 3 - O 9 0.23965 -0.03206 113(r),119(v),75(g),128(r) 104(r) 118. BD*( 1) C 4 - C 5 0.01292 0.50338 119. BD*( 2) C 4 - C 5 0.41322 -0.02100 117(v),113(v),124(r),128(r) 121(g),120(g),62(g),66(g) 80(r),84(r) 120. BD*( 1) C 4 - H 6 0.01459 0.45944 121. BD*( 1) C 5 - H 7 0.01460 0.45943 ------------------------------- Total Lewis 48.80878 ( 97.1167%) Valence non-Lewis 1.35869 ( 2.7034%) Rydberg non-Lewis 0.09039 ( 0.1799%) ------------------------------- Total unit 1 50.25786 (100.0000%) Charge unit 1 -0.25786 Molecular unit 2 (C6H8) 13. BD ( 1) C 10 - H 13 1.98236 -0.54712 130(v),133(v),119(r),123(g) 124(g),88(v),66(r),118(r) 14. BD ( 1) C 10 - C 14 1.98221 -0.72618 130(g),132(v),131(g),122(g) 125(g),93(v),92(v),119(r) 134(v),124(g),96(v),66(r) 65(r),51(r),64(r),67(r) 69(r) 15. BD ( 2) C 10 - C 14 1.62116 -0.27314 128(v),119(r),135(v),134(v) 94(v),66(r),124(g),65(r) 121(r) 16. BD ( 1) C 10 - C 16 1.98015 -0.64024 131(v),119(r),123(g),89(v) 102(v),134(g),135(g),133(g) 136(v),137(v),64(r),122(g) 65(r),50(r),51(r),66(r) 113(r) 17. BD ( 1) C 11 - H 12 1.98236 -0.54715 130(v),133(v),119(r),127(g) 128(g),92(v),62(r),118(r) 18. BD ( 1) C 11 - C 15 1.98221 -0.72617 130(g),131(v),132(g),126(g) 129(g),89(v),88(v),119(r) 136(v),128(g),100(v),62(r) 61(r),59(r),60(r),63(r) 68(r) 19. BD ( 2) C 11 - C 15 1.62121 -0.27314 124(v),119(r),137(v),136(v) 90(v),62(r),128(g),61(r) 120(r) 20. BD ( 1) C 11 - C 17 1.98016 -0.64024 132(v),119(r),127(g),93(v) 98(v),136(g),137(g),133(g) 134(v),60(r),135(v),126(g) 61(r),58(r),59(r),62(r) 117(r) 21. BD ( 1) C 14 - C 15 1.97964 -0.70786 123(g),127(g),126(v),122(v) 78(v),82(v),132(g),131(g) 79(v),83(v),60(r),64(r) 62(r),66(r) 22. BD ( 1) C 14 - H 22 1.97780 -0.54192 125(v),127(v),123(g),130(g) 92(v),78(v),128(v) 23. BD ( 1) C 15 - H 23 1.97780 -0.54192 129(v),123(v),127(g),130(g) 88(v),82(v),124(v) 24. BD ( 1) C 16 - C 17 1.98085 -0.59673 122(v),126(v),136(g),134(g) 135(g),137(g),125(g),129(g) 83(v),79(v),50(r),58(r) 25. BD ( 1) C 16 - H 20 1.98168 -0.51415 123(v),129(v),100(v),113(r) 137(v),125(g),50(r),110(r) 51(r) 26. BD ( 1) C 16 - H 21 1.96369 -0.50876 124(v),129(v),136(v),100(v) 113(r),64(r) 27. BD ( 1) C 17 - H 18 1.98167 -0.51415 127(v),125(v),96(v),117(r) 135(v),129(g),58(r),114(r) 59(r) 28. BD ( 1) C 17 - H 19 1.96368 -0.50876 128(v),125(v),134(v),96(v) 117(r),60(r) 36. CR ( 1) C 10 1.99898 -10.09725 89(v),98(v),124(g),87(v) 130(v),123(g),131(v),88(v) 119(r),66(r) 37. CR ( 1) C 11 1.99898 -10.09726 93(v),102(v),128(g),86(v) 130(v),127(g),132(v),92(v) 119(r),62(r) 38. CR ( 1) C 14 1.99887 -10.06576 79(v),93(v),94(v),108(v) 125(v),127(v),122(v),123(g) 132(v) 39. CR ( 1) C 15 1.99887 -10.06577 83(v),89(v),90(v),109(v) 129(v),123(v),126(v),127(g) 131(v) 40. CR ( 1) C 16 1.99913 -10.07280 78(v),81(v),106(v),102(v) 107(v) 41. CR ( 1) C 17 1.99913 -10.07281 82(v),85(v),104(v),98(v) 105(v) 78. RY*( 1) C 10 0.00406 0.99234 79. RY*( 2) C 10 0.00276 0.70555 80. RY*( 3) C 10 0.00165 0.95323 81. RY*( 4) C 10 0.00063 1.08673 82. RY*( 1) C 11 0.00406 0.99231 83. RY*( 2) C 11 0.00276 0.70561 84. RY*( 3) C 11 0.00165 0.95316 85. RY*( 4) C 11 0.00063 1.08662 86. RY*( 1) H 12 0.00145 0.57600 87. RY*( 1) H 13 0.00145 0.57604 88. RY*( 1) C 14 0.00448 1.02763 89. RY*( 2) C 14 0.00258 0.64838 90. RY*( 3) C 14 0.00103 0.75140 91. RY*( 4) C 14 0.00040 0.91106 92. RY*( 1) C 15 0.00448 1.02764 93. RY*( 2) C 15 0.00258 0.64841 94. RY*( 3) C 15 0.00103 0.75152 95. RY*( 4) C 15 0.00040 0.91096 96. RY*( 1) C 16 0.00367 0.85597 97. RY*( 2) C 16 0.00211 0.72252 98. RY*( 3) C 16 0.00129 0.62888 99. RY*( 4) C 16 0.00044 1.37115 100. RY*( 1) C 17 0.00367 0.85589 101. RY*( 2) C 17 0.00211 0.72250 102. RY*( 3) C 17 0.00129 0.62890 103. RY*( 4) C 17 0.00044 1.37109 104. RY*( 1) H 18 0.00177 0.71274 105. RY*( 1) H 19 0.00159 0.63240 106. RY*( 1) H 20 0.00176 0.71267 107. RY*( 1) H 21 0.00159 0.63241 108. RY*( 1) H 22 0.00108 0.54506 109. RY*( 1) H 23 0.00108 0.54505 122. BD*( 1) C 10 - H 13 0.01157 0.45966 123. BD*( 1) C 10 - C 14 0.01585 0.52965 124. BD*( 2) C 10 - C 14 0.27427 -0.00525 128(v),119(r),90(g),135(v) 125(g),80(g),113(r),111(r) 121(r) 125. BD*( 1) C 10 - C 16 0.01624 0.36638 126. BD*( 1) C 11 - H 12 0.01156 0.45973 127. BD*( 1) C 11 - C 15 0.01585 0.52963 128. BD*( 2) C 11 - C 15 0.27419 -0.00526 124(v),119(r),94(g),137(v) 129(g),84(g),117(r),115(r) 120(r) 129. BD*( 1) C 11 - C 17 0.01624 0.36638 130. BD*( 1) C 14 - C 15 0.01744 0.53242 131. BD*( 1) C 14 - H 22 0.01347 0.45018 132. BD*( 1) C 15 - H 23 0.01347 0.45018 133. BD*( 1) C 16 - C 17 0.01628 0.32863 134. BD*( 1) C 16 - H 20 0.01251 0.44856 135. BD*( 1) C 16 - H 21 0.01308 0.42670 136. BD*( 1) C 17 - H 18 0.01252 0.44855 137. BD*( 1) C 17 - H 19 0.01308 0.42670 ------------------------------- Total Lewis 42.93259 ( 98.1493%) Valence non-Lewis 0.74760 ( 1.7091%) Rydberg non-Lewis 0.06194 ( 0.1416%) ------------------------------- Total unit 2 43.74214 (100.0000%) Charge unit 2 0.25786 1|1|UNPC-UNK|SP|RB3LYP|6-31G|C10H10O3|PCUSER|23-Mar-2011|0||# rb3lyp/6 -31g geom=connectivity pop=(full,nbo) gfprint||Title Card Required||0, 1|C,0,1.479655,1.16263441,-0.20507606|O,0,2.05440618,0.00023039,0.4084 2099|C,0,1.48000427,-1.16242377,-0.20503106|C,0,0.41435613,-0.70368286 ,-1.11746213|C,0,0.41414297,0.70355525,-1.11756313|H,0,0.11286418,-1.3 3381994,-1.93892019|H,0,0.11266988,1.33336626,-1.93927919|O,0,1.863920 9,2.28807054,0.07882496|O,0,1.86472043,-2.28770381,0.07887696|C,0,-1.4 0614924,1.37100309,0.10132797|C,0,-1.40572493,-1.37136212,0.10229897|H ,0,-1.27330979,-2.44485818,-0.00453304|H,0,-1.27428636,2.44453519,-0.0 0624804|C,0,-2.33663324,0.70172893,-0.69905409|C,0,-2.33640708,-0.7029 3218,-0.69858209|C,0,-1.02573815,0.78181409,1.44908507|C,0,-1.02517697 ,-0.78106103,1.44953907|H,0,-0.06783485,-1.18114295,1.7948941|H,0,-1.7 7182999,-1.14000815,2.17137812|H,0,-0.06883512,1.18278223,1.79462109|H ,0,-1.77299225,1.14064903,2.17035612|H,0,-2.88761634,1.24105491,-1.464 48916|H,0,-2.88718206,-1.24297828,-1.46365815||Version=IA32W-G03RevE.0 1|State=1-A|HF=-612.4910863|RMSD=6.383e-006|Thermal=0.|Dipole=-2.39219 52,-0.0003284,-0.7816602|PG=C01 [X(C10H10O3)]||@ It takes a long time to grow an old friend. -- John Leonard Job cpu time: 0 days 0 hours 1 minutes 0.0 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 03 at Wed Mar 23 15:58:56 2011.