Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/200933/Gau-12285.inp" -scrdir="/scratch/webmo-13362/200933/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 12286. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 22-Jan-2018 ****************************************** ----------------------------------------------------------------- #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ----------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ----------------- Methyl Salicylate ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 C 4 B8 5 A7 6 D6 0 H 9 B9 4 A8 5 D7 0 H 8 B10 7 A9 6 D8 0 H 7 B11 6 A10 5 D9 0 H 6 B12 5 A11 4 D10 0 O 5 B13 4 A12 9 D11 0 H 14 B14 5 A13 4 D12 0 O 3 B15 4 A14 5 D13 0 H 1 B16 2 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 Variables: B1 1.43339 B2 1.35395 B3 1.50577 B4 1.40541 B5 1.39854 B6 1.39357 B7 1.3959 B8 1.40083 B9 1.08574 B10 1.08556 B11 1.08646 B12 1.08871 B13 1.36904 B14 0.97003 B15 1.20984 B16 1.09451 B17 1.09166 B18 1.09184 A1 121.78822 A2 119.70091 A3 123.45289 A4 120.22497 A5 120.1763 A6 120.24103 A7 118.59524 A8 118.16024 A9 120.47754 A10 119.40062 A11 119.49979 A12 117.85961 A13 109.05724 A14 121.3013 A15 111.4489 A16 105.34007 A17 110.76549 D1 -12.37191 D2 -59.69249 D3 -175.63749 D4 0.31229 D5 0.71267 D6 -2.00752 D7 -177.08506 D8 179.19882 D9 -179.86135 D10 179.76397 D11 176.88811 D12 -175.76168 D13 122.19553 D14 -41.42 D15 -159.88797 D16 81.32489 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.433393 3 6 0 1.150858 0.000000 2.146627 4 6 0 2.458021 -0.280237 1.453700 5 6 0 2.730272 -1.476058 0.767362 6 6 0 3.999229 -1.703370 0.225162 7 6 0 5.003465 -0.747779 0.367996 8 6 0 4.754035 0.435339 1.065523 9 6 0 3.492696 0.650003 1.616250 10 1 0 3.287849 1.549394 2.188931 11 1 0 5.537279 1.176560 1.190229 12 1 0 5.984010 -0.936420 -0.060194 13 1 0 4.198333 -2.635541 -0.300861 14 8 0 1.726774 -2.402597 0.673596 15 1 0 2.070084 -3.198310 0.237785 16 8 0 1.108476 0.259929 3.327459 17 1 0 0.763907 0.673949 -0.400230 18 1 0 -0.988570 0.362001 -0.288795 19 1 0 0.153985 -1.009230 -0.387104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433393 0.000000 3 C 2.435668 1.353949 0.000000 4 C 2.869433 2.474028 1.505774 0.000000 5 C 3.197183 3.174386 2.564307 1.405407 0.000000 6 C 4.352700 4.511665 3.834934 2.431036 1.398536 7 C 5.072402 5.170001 4.308746 2.806534 2.420184 8 C 4.891391 4.788079 3.786977 2.436065 2.799635 9 C 3.903037 3.557368 2.487571 1.400829 2.412890 10 H 4.242876 3.712333 2.639914 2.139329 3.388969 11 H 5.784669 5.666116 4.641086 3.416650 3.885162 12 H 6.057135 6.238274 5.395026 3.892949 3.400422 13 H 4.966145 5.251639 4.714168 3.413888 2.154230 14 O 3.034461 3.054752 2.876451 2.376488 1.369042 15 H 3.817195 3.992983 3.836384 3.184979 1.918971 16 O 3.516854 2.209925 1.209844 2.371502 3.492558 17 H 1.094507 2.097602 2.662784 2.686550 3.138852 18 H 1.091658 2.018476 3.261821 3.915067 4.280621 19 H 1.091836 2.087214 2.903806 3.037857 2.861464 6 7 8 9 10 6 C 0.000000 7 C 1.393574 0.000000 8 C 2.418681 1.395897 0.000000 9 C 2.780300 2.407147 1.392967 0.000000 10 H 3.865608 3.396490 2.157050 1.085739 0.000000 11 H 3.404548 2.159654 1.085555 2.153851 2.489245 12 H 2.146858 1.086463 2.159121 3.396152 4.301991 13 H 1.088708 2.158531 3.406775 3.868855 4.953961 14 O 2.419518 3.683548 4.167949 3.650404 4.511256 15 H 2.440615 3.824498 4.592619 4.328222 5.275473 16 O 4.672819 4.994480 4.293858 2.960557 2.776442 17 H 4.063258 4.537106 4.257521 3.393089 3.720274 18 H 5.422918 6.129231 5.900599 4.877898 5.082990 19 H 3.955073 4.914874 5.035609 4.232431 4.796208 11 12 13 14 15 11 H 0.000000 12 H 2.495559 0.000000 13 H 4.306767 2.476606 0.000000 14 O 5.253306 4.562038 2.666915 0.000000 15 H 5.662868 4.530315 2.266338 0.970027 0.000000 16 O 5.002225 6.056259 5.576349 3.809766 4.736052 17 H 5.056407 5.473426 4.770522 3.397845 4.136127 18 H 6.740750 7.096128 5.990773 3.992779 4.723183 19 H 6.020424 5.839637 4.359939 2.353767 2.975566 16 17 18 19 16 O 0.000000 17 H 3.766404 0.000000 18 H 4.181545 1.783509 0.000000 19 H 4.039776 1.790326 1.787560 0.000000 Stoichiometry C8H8O3 Framework group C1[X(C8H8O3)] Deg. of freedom 51 Full point group C1 NOp 1 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 -2.089410 0.861835 1.345041 2 8 0 -2.372881 -0.017331 0.248991 3 6 0 -1.396933 -0.721584 -0.371275 4 6 0 0.047299 -0.388022 -0.106158 5 6 0 0.611520 0.872704 -0.365759 6 6 0 1.981592 1.082716 -0.179477 7 6 0 2.796784 0.040809 0.258632 8 6 0 2.254244 -1.222479 0.500048 9 6 0 0.891617 -1.429937 0.298640 10 1 0 0.456009 -2.412765 0.450709 11 1 0 2.887974 -2.040181 0.828955 12 1 0 3.859071 0.218556 0.401297 13 1 0 2.406901 2.063008 -0.387865 14 8 0 -0.216650 1.862409 -0.822809 15 1 0 0.312040 2.650910 -1.022072 16 8 0 -1.707293 -1.632271 -1.104793 17 1 0 -1.361395 0.421375 2.033470 18 1 0 -3.041504 0.994818 1.862293 19 1 0 -1.724781 1.825562 0.983957 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8125372 0.9264164 0.7434831 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 9 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 14 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 16 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 17 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 18 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 19 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 181 symmetry adapted cartesian basis functions of A symmetry. There are 181 symmetry adapted basis functions of A symmetry. 181 basis functions, 340 primitive gaussians, 181 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 599.1829878730 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 181 RedAO= T EigKep= 4.17D-04 NBF= 181 NBsUse= 181 1.00D-06 EigRej= -1.00D+00 NBFU= 181 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -535.324581877 A.U. after 15 cycles NFock= 15 Conv=0.95D-08 -V/T= 2.0092 ********************************************************************** 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) 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.19861 -19.18146 -19.12294 -10.31141 -10.27033 Alpha occ. eigenvalues -- -10.23803 -10.20958 -10.20834 -10.20612 -10.20554 Alpha occ. eigenvalues -- -10.19691 -1.08872 -1.07751 -1.00614 -0.86516 Alpha occ. eigenvalues -- -0.77303 -0.75279 -0.72034 -0.64475 -0.63666 Alpha occ. eigenvalues -- -0.57076 -0.55633 -0.52878 -0.49165 -0.47466 Alpha occ. eigenvalues -- -0.46632 -0.45991 -0.44451 -0.42544 -0.41355 Alpha occ. eigenvalues -- -0.40800 -0.38521 -0.37385 -0.36447 -0.35050 Alpha occ. eigenvalues -- -0.33423 -0.28636 -0.27718 -0.25228 -0.23647 Alpha virt. eigenvalues -- -0.03059 -0.00436 0.03127 0.05268 0.08517 Alpha virt. eigenvalues -- 0.11893 0.13063 0.14109 0.14994 0.15688 Alpha virt. eigenvalues -- 0.16430 0.17727 0.18411 0.22003 0.24096 Alpha virt. eigenvalues -- 0.29958 0.31314 0.32015 0.32942 0.38737 Alpha virt. eigenvalues -- 0.40224 0.45852 0.48831 0.49763 0.51191 Alpha virt. eigenvalues -- 0.52641 0.53839 0.55559 0.56015 0.58388 Alpha virt. eigenvalues -- 0.58774 0.59322 0.59965 0.60541 0.61598 Alpha virt. eigenvalues -- 0.63085 0.64791 0.67233 0.70304 0.71130 Alpha virt. eigenvalues -- 0.74451 0.77464 0.79334 0.81751 0.82253 Alpha virt. eigenvalues -- 0.83788 0.84513 0.85917 0.87357 0.89004 Alpha virt. eigenvalues -- 0.89800 0.90785 0.94533 0.95464 0.97154 Alpha virt. eigenvalues -- 1.01260 1.01945 1.02674 1.05062 1.07200 Alpha virt. eigenvalues -- 1.08841 1.09916 1.11311 1.12648 1.15474 Alpha virt. eigenvalues -- 1.20225 1.22290 1.27080 1.28736 1.34649 Alpha virt. eigenvalues -- 1.35898 1.39680 1.41232 1.42313 1.45062 Alpha virt. eigenvalues -- 1.46679 1.47847 1.48941 1.52968 1.61413 Alpha virt. eigenvalues -- 1.64869 1.71645 1.73677 1.74877 1.75455 Alpha virt. eigenvalues -- 1.78133 1.78682 1.85090 1.86454 1.87778 Alpha virt. eigenvalues -- 1.89207 1.91900 1.93343 1.95402 1.98580 Alpha virt. eigenvalues -- 2.02377 2.03820 2.05527 2.07619 2.10284 Alpha virt. eigenvalues -- 2.12139 2.14239 2.16208 2.22652 2.25981 Alpha virt. eigenvalues -- 2.27586 2.28245 2.29908 2.30137 2.33640 Alpha virt. eigenvalues -- 2.42917 2.45135 2.47270 2.54826 2.56848 Alpha virt. eigenvalues -- 2.61403 2.64430 2.66219 2.67405 2.71266 Alpha virt. eigenvalues -- 2.73025 2.77103 2.80099 2.81649 2.89278 Alpha virt. eigenvalues -- 2.95487 3.02398 3.14927 3.18237 3.41390 Alpha virt. eigenvalues -- 3.91960 4.01484 4.07818 4.11581 4.17398 Alpha virt. eigenvalues -- 4.20603 4.27582 4.37965 4.40457 4.54298 Alpha virt. eigenvalues -- 4.77169 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.19861 -19.18146 -19.12294 -10.31141 -10.27033 1 1 C 1S -0.00001 0.00001 0.00004 -0.00013 -0.00005 2 2S -0.00008 0.00018 0.00015 -0.00033 -0.00006 3 2PX 0.00004 -0.00014 0.00001 0.00001 -0.00014 4 2PY 0.00001 -0.00025 -0.00006 0.00015 -0.00004 5 2PZ -0.00002 -0.00033 -0.00009 0.00014 0.00000 6 3S 0.00036 -0.00158 -0.00047 0.00017 0.00046 7 3PX 0.00001 0.00031 -0.00032 0.00089 0.00056 8 3PY 0.00029 0.00051 0.00018 -0.00045 -0.00008 9 3PZ 0.00016 0.00062 0.00019 -0.00008 -0.00036 10 4XX 0.00003 0.00006 0.00006 -0.00011 -0.00008 11 4YY -0.00002 0.00018 0.00005 0.00000 0.00002 12 4ZZ -0.00004 0.00027 0.00009 -0.00007 0.00000 13 4XY -0.00001 0.00007 0.00004 -0.00015 -0.00001 14 4XZ -0.00002 0.00011 0.00004 -0.00007 0.00003 15 4YZ -0.00003 0.00023 0.00001 0.00005 0.00001 16 2 O 1S -0.00009 0.99265 0.00004 -0.00003 0.00002 17 2S -0.00016 0.02562 0.00009 0.00032 0.00013 18 2PX 0.00000 0.00084 0.00004 -0.00010 0.00004 19 2PY 0.00000 0.00017 0.00006 -0.00008 0.00004 20 2PZ -0.00002 0.00031 0.00003 -0.00007 0.00003 21 3S 0.00098 0.01423 -0.00043 -0.00144 -0.00068 22 3PX 0.00038 0.00048 -0.00049 -0.00055 -0.00049 23 3PY 0.00009 -0.00058 -0.00030 0.00181 -0.00025 24 3PZ 0.00005 -0.00049 -0.00015 0.00151 -0.00022 25 4XX -0.00002 -0.00838 0.00002 -0.00015 0.00001 26 4YY -0.00008 -0.00838 -0.00003 -0.00004 0.00006 27 4ZZ -0.00004 -0.00842 -0.00002 0.00005 0.00007 28 4XY 0.00000 -0.00003 0.00000 0.00044 -0.00001 29 4XZ -0.00001 -0.00004 0.00002 0.00036 0.00000 30 4YZ -0.00001 -0.00007 -0.00007 -0.00036 0.00001 31 3 C 1S 0.00005 -0.00002 -0.00003 0.99301 -0.00001 32 2S 0.00018 0.00020 0.00030 0.04858 -0.00026 33 2PX -0.00004 -0.00035 0.00003 -0.00071 0.00008 34 2PY 0.00007 0.00019 0.00007 0.00009 -0.00001 35 2PZ -0.00005 0.00013 0.00005 0.00013 0.00003 36 3S -0.00217 -0.00095 -0.00197 -0.00908 0.00504 37 3PX -0.00101 0.00321 0.00204 -0.00660 0.00258 38 3PY -0.00135 -0.00077 0.00365 -0.00279 0.00064 39 3PZ -0.00073 -0.00055 0.00284 -0.00222 0.00078 40 4XX 0.00001 0.00012 -0.00005 -0.00872 0.00008 41 4YY 0.00013 -0.00004 -0.00061 -0.00857 0.00001 42 4ZZ 0.00010 -0.00005 -0.00042 -0.00881 -0.00003 43 4XY 0.00002 -0.00005 -0.00022 -0.00004 0.00001 44 4XZ 0.00002 -0.00003 -0.00018 -0.00008 0.00004 45 4YZ -0.00004 0.00001 -0.00047 0.00078 0.00008 46 4 C 1S -0.00001 0.00002 0.00001 0.00109 0.00398 47 2S 0.00004 0.00018 0.00013 -0.00021 -0.00045 48 2PX 0.00007 -0.00003 -0.00007 0.00026 -0.00036 49 2PY 0.00001 -0.00003 -0.00002 0.00010 -0.00026 50 2PZ -0.00001 -0.00003 -0.00001 0.00009 0.00005 51 3S 0.00000 -0.00141 -0.00089 0.00559 0.01096 52 3PX -0.00316 0.00152 0.00252 -0.00460 0.01049 53 3PY 0.00027 0.00076 -0.00073 -0.00036 0.00366 54 3PZ -0.00043 0.00060 0.00006 -0.00084 0.00077 55 4XX -0.00002 -0.00006 -0.00004 -0.00037 -0.00022 56 4YY -0.00009 0.00001 -0.00002 -0.00020 -0.00037 57 4ZZ -0.00003 0.00003 0.00002 -0.00016 -0.00025 58 4XY -0.00001 -0.00002 -0.00003 -0.00006 0.00001 59 4XZ -0.00002 -0.00005 0.00001 -0.00006 -0.00002 60 4YZ 0.00002 -0.00003 -0.00002 -0.00001 0.00005 61 5 C 1S -0.00005 0.00001 0.00001 -0.00004 0.99299 62 2S 0.00014 0.00001 0.00003 -0.00005 0.04947 63 2PX -0.00027 0.00001 -0.00001 0.00013 -0.00057 64 2PY 0.00026 0.00002 0.00002 0.00001 0.00063 65 2PZ -0.00014 0.00001 0.00000 0.00008 -0.00027 66 3S -0.00029 -0.00054 -0.00008 -0.00138 -0.02184 67 3PX 0.00349 -0.00058 -0.00113 -0.00039 -0.00698 68 3PY -0.00275 0.00041 0.00055 -0.00089 0.00969 69 3PZ 0.00139 -0.00040 -0.00021 0.00003 -0.00415 70 4XX -0.00004 0.00004 0.00002 -0.00012 -0.00865 71 4YY -0.00004 0.00001 0.00000 0.00009 -0.00871 72 4ZZ -0.00009 0.00000 0.00002 -0.00003 -0.00915 73 4XY -0.00002 0.00000 0.00000 0.00000 -0.00032 74 4XZ 0.00003 0.00000 0.00001 -0.00001 0.00022 75 4YZ -0.00002 0.00001 -0.00003 -0.00005 -0.00026 76 6 C 1S 0.00002 0.00000 0.00000 -0.00005 0.00388 77 2S 0.00020 0.00001 0.00001 -0.00024 -0.00064 78 2PX 0.00007 -0.00002 -0.00002 0.00002 0.00024 79 2PY -0.00001 0.00000 -0.00001 0.00001 0.00014 80 2PZ 0.00002 0.00000 -0.00001 -0.00002 0.00000 81 3S -0.00306 0.00039 0.00075 0.00198 0.01295 82 3PX 0.00042 -0.00014 -0.00021 -0.00098 -0.00387 83 3PY 0.00181 -0.00010 -0.00028 -0.00067 -0.00676 84 3PZ -0.00045 0.00004 0.00001 0.00011 0.00128 85 4XX -0.00006 0.00000 0.00000 0.00005 -0.00045 86 4YY -0.00005 0.00000 0.00001 -0.00003 -0.00023 87 4ZZ 0.00003 0.00001 0.00001 -0.00009 -0.00032 88 4XY 0.00002 0.00000 0.00000 0.00001 0.00010 89 4XZ -0.00003 -0.00001 0.00000 0.00002 -0.00006 90 4YZ 0.00004 0.00000 0.00000 -0.00003 -0.00001 91 7 C 1S -0.00001 0.00000 0.00001 0.00001 0.00007 92 2S -0.00007 0.00000 0.00003 0.00005 0.00022 93 2PX -0.00004 -0.00001 0.00000 0.00001 0.00009 94 2PY 0.00004 -0.00001 0.00000 0.00000 -0.00008 95 2PZ -0.00002 0.00001 -0.00001 0.00000 0.00004 96 3S 0.00196 -0.00005 -0.00054 -0.00087 -0.00768 97 3PX -0.00090 0.00002 0.00027 0.00094 0.00403 98 3PY 0.00021 0.00001 0.00012 0.00009 0.00032 99 3PZ -0.00022 -0.00002 0.00006 0.00013 0.00062 100 4XX 0.00000 0.00000 0.00001 -0.00001 0.00006 101 4YY 0.00004 0.00000 -0.00001 0.00000 0.00002 102 4ZZ 0.00000 0.00001 0.00001 0.00000 0.00005 103 4XY -0.00002 0.00000 0.00000 0.00000 -0.00002 104 4XZ 0.00001 0.00000 0.00000 0.00000 0.00001 105 4YZ -0.00002 0.00000 0.00000 -0.00001 0.00000 106 8 C 1S 0.00002 0.00001 0.00000 -0.00005 -0.00012 107 2S 0.00009 0.00003 -0.00001 -0.00022 -0.00037 108 2PX -0.00001 -0.00001 -0.00001 0.00001 0.00001 109 2PY 0.00001 0.00001 0.00000 0.00000 -0.00003 110 2PZ 0.00000 0.00001 0.00000 0.00000 0.00001 111 3S -0.00140 -0.00007 0.00069 0.00226 0.00657 112 3PX 0.00065 0.00011 -0.00017 -0.00127 -0.00238 113 3PY -0.00052 -0.00005 0.00032 0.00029 0.00279 114 3PZ 0.00026 0.00002 -0.00017 -0.00034 -0.00118 115 4XX -0.00001 -0.00001 -0.00002 0.00005 0.00000 116 4YY 0.00000 0.00000 0.00000 -0.00002 -0.00001 117 4ZZ 0.00003 0.00002 0.00000 -0.00008 -0.00012 118 4XY -0.00002 0.00000 0.00000 0.00001 0.00004 119 4XZ -0.00001 0.00000 0.00000 0.00003 0.00002 120 4YZ 0.00001 0.00000 0.00000 -0.00002 -0.00003 121 9 C 1S 0.00000 0.00000 0.00001 -0.00002 0.00006 122 2S -0.00002 0.00002 0.00003 -0.00011 0.00019 123 2PX -0.00003 -0.00002 0.00000 0.00014 0.00005 124 2PY 0.00006 -0.00001 -0.00002 0.00000 -0.00011 125 2PZ -0.00002 -0.00002 -0.00002 0.00000 0.00004 126 3S 0.00196 -0.00001 -0.00143 -0.00052 -0.00753 127 3PX 0.00052 -0.00002 -0.00020 -0.00154 -0.00213 128 3PY 0.00086 -0.00020 -0.00091 0.00054 -0.00421 129 3PZ -0.00014 -0.00001 0.00036 -0.00032 0.00064 130 4XX 0.00003 0.00001 0.00008 -0.00009 0.00006 131 4YY 0.00002 -0.00003 -0.00002 0.00012 0.00001 132 4ZZ 0.00002 0.00002 0.00003 -0.00007 0.00004 133 4XY -0.00001 0.00000 0.00001 -0.00004 -0.00002 134 4XZ 0.00000 0.00000 0.00002 0.00001 -0.00001 135 4YZ -0.00001 -0.00002 0.00005 -0.00006 0.00000 136 10 H 1S 0.00003 -0.00001 0.00001 -0.00013 -0.00013 137 2S 0.00019 -0.00013 -0.00031 0.00030 -0.00112 138 11 H 1S -0.00003 0.00000 0.00001 -0.00001 0.00010 139 2S -0.00021 -0.00005 0.00008 0.00030 0.00091 140 12 H 1S 0.00001 0.00000 0.00000 -0.00007 -0.00009 141 2S 0.00013 -0.00001 -0.00006 -0.00023 -0.00074 142 13 H 1S -0.00009 0.00000 0.00000 0.00000 0.00019 143 2S -0.00034 0.00002 0.00007 0.00028 0.00205 144 14 O 1S 0.99266 0.00008 0.00005 -0.00007 0.00016 145 2S 0.02555 0.00006 0.00018 -0.00026 0.00116 146 2PX 0.00104 0.00000 -0.00001 0.00004 -0.00003 147 2PY 0.00022 -0.00002 -0.00004 0.00010 -0.00001 148 2PZ 0.00007 -0.00001 0.00002 -0.00001 0.00001 149 3S 0.01454 -0.00048 -0.00106 0.00126 -0.00653 150 3PX 0.00039 -0.00009 -0.00006 0.00009 -0.00176 151 3PY -0.00117 0.00015 0.00035 -0.00045 0.00211 152 3PZ 0.00056 -0.00001 -0.00018 0.00015 -0.00103 153 4XX -0.00838 0.00006 0.00012 -0.00019 0.00033 154 4YY -0.00832 0.00004 0.00009 -0.00021 0.00015 155 4ZZ -0.00831 0.00005 0.00012 -0.00025 0.00076 156 4XY -0.00006 0.00002 0.00001 -0.00001 0.00056 157 4XZ 0.00000 0.00000 -0.00001 0.00004 -0.00029 158 4YZ -0.00002 0.00000 0.00002 -0.00001 0.00039 159 15 H 1S 0.00045 -0.00001 -0.00002 0.00008 0.00017 160 2S -0.00100 -0.00004 -0.00008 0.00011 -0.00039 161 16 O 1S 0.00003 -0.00004 0.99268 -0.00008 -0.00002 162 2S 0.00018 0.00000 0.02543 0.00070 -0.00008 163 2PX 0.00000 0.00006 0.00031 -0.00008 0.00003 164 2PY -0.00001 -0.00002 0.00090 0.00002 -0.00002 165 2PZ 0.00002 0.00000 0.00073 0.00003 -0.00002 166 3S -0.00115 0.00037 0.01571 -0.00479 0.00031 167 3PX -0.00001 -0.00050 0.00042 0.00049 -0.00027 168 3PY -0.00012 0.00018 0.00159 -0.00192 0.00002 169 3PZ -0.00024 0.00009 0.00131 -0.00160 0.00000 170 4XX 0.00010 -0.00009 -0.00830 0.00050 -0.00002 171 4YY 0.00013 -0.00004 -0.00798 0.00017 -0.00007 172 4ZZ 0.00009 -0.00004 -0.00810 0.00032 -0.00008 173 4XY 0.00000 0.00001 0.00013 0.00005 -0.00004 174 4XZ 0.00000 0.00001 0.00011 0.00002 -0.00002 175 4YZ -0.00003 -0.00005 0.00036 -0.00038 0.00000 176 17 H 1S -0.00004 0.00005 0.00004 -0.00014 -0.00012 177 2S 0.00002 0.00003 0.00012 -0.00023 -0.00006 178 18 H 1S -0.00004 0.00011 0.00000 0.00009 0.00005 179 2S -0.00007 0.00007 -0.00015 0.00032 0.00031 180 19 H 1S 0.00011 0.00009 0.00003 -0.00001 -0.00014 181 2S -0.00064 -0.00004 0.00005 0.00002 -0.00014 6 7 8 9 10 O O O O O Eigenvalues -- -10.23803 -10.20958 -10.20834 -10.20612 -10.20554 1 1 C 1S 0.99292 0.00005 0.00000 0.00000 -0.00002 2 2S 0.04932 -0.00020 0.00000 0.00000 0.00006 3 2PX -0.00005 -0.00019 0.00000 0.00000 0.00004 4 2PY -0.00062 0.00001 -0.00001 0.00000 -0.00002 5 2PZ -0.00072 0.00010 -0.00001 0.00000 -0.00001 6 3S -0.01404 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0.00000 0.00000 0.00000 0.00000 0.00000 181 2S -0.00005 0.00000 0.00006 -0.00015 0.00000 171 172 173 174 175 171 4YY 0.00281 172 4ZZ -0.00021 0.00206 173 4XY 0.00000 0.00000 0.00102 174 4XZ 0.00000 0.00000 0.00000 0.00079 175 4YZ 0.00000 0.00000 0.00000 0.00000 0.00132 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 0.00000 0.00000 0.00000 0.00000 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 176 177 178 179 180 176 17 H 1S 0.21571 177 2S 0.10654 0.14670 178 18 H 1S -0.00046 -0.00682 0.21572 179 2S -0.00613 -0.01641 0.10089 0.12134 180 19 H 1S -0.00052 -0.00800 -0.00048 -0.00681 0.21444 181 2S -0.00738 -0.02241 -0.00686 -0.01888 0.10127 181 181 2S 0.14230 Gross orbital populations: 1 1 1 C 1S 1.99179 2 2S 0.68869 3 2PX 0.75776 4 2PY 0.68706 5 2PZ 0.62995 6 3S 0.58436 7 3PX 0.34130 8 3PY 0.27368 9 3PZ 0.22249 10 4XX 0.00534 11 4YY 0.00642 12 4ZZ 0.00242 13 4XY 0.00726 14 4XZ 0.01395 15 4YZ 0.01547 16 2 O 1S 1.99224 17 2S 0.89947 18 2PX 1.01270 19 2PY 0.97711 20 2PZ 0.93445 21 3S 0.98037 22 3PX 0.56903 23 3PY 0.53850 24 3PZ 0.51221 25 4XX -0.00595 26 4YY -0.00178 27 4ZZ 0.00195 28 4XY 0.00652 29 4XZ 0.00718 30 4YZ 0.00478 31 3 C 1S 1.99214 32 2S 0.72494 33 2PX 0.70215 34 2PY 0.63558 35 2PZ 0.60064 36 3S 0.30365 37 3PX 0.13146 38 3PY 0.11151 39 3PZ 0.17174 40 4XX 0.00622 41 4YY 0.00103 42 4ZZ -0.00835 43 4XY 0.03299 44 4XZ 0.02634 45 4YZ 0.01763 46 4 C 1S 1.99196 47 2S 0.70635 48 2PX 0.72749 49 2PY 0.74594 50 2PZ 0.63526 51 3S 0.47909 52 3PX 0.14971 53 3PY 0.14344 54 3PZ 0.41373 55 4XX 0.00390 56 4YY 0.00145 57 4ZZ -0.02086 58 4XY 0.01079 59 4XZ 0.00436 60 4YZ 0.00591 61 5 C 1S 1.99209 62 2S 0.71811 63 2PX 0.74040 64 2PY 0.68495 65 2PZ 0.59456 66 3S 0.40609 67 3PX 0.06574 68 3PY 0.11264 69 3PZ 0.33504 70 4XX 0.00363 71 4YY 0.00250 72 4ZZ -0.02182 73 4XY 0.02232 74 4XZ 0.01171 75 4YZ 0.01167 76 6 C 1S 1.99184 77 2S 0.70396 78 2PX 0.73983 79 2PY 0.73634 80 2PZ 0.62324 81 3S 0.49673 82 3PX 0.20232 83 3PY 0.23814 84 3PZ 0.44701 85 4XX 0.00244 86 4YY 0.00985 87 4ZZ -0.02165 88 4XY 0.00964 89 4XZ 0.00567 90 4YZ 0.00343 91 7 C 1S 1.99190 92 2S 0.71337 93 2PX 0.74836 94 2PY 0.74920 95 2PZ 0.57310 96 3S 0.52183 97 3PX 0.24250 98 3PY 0.18723 99 3PZ 0.39099 100 4XX 0.01296 101 4YY -0.00099 102 4ZZ -0.02189 103 4XY 0.01048 104 4XZ 0.00301 105 4YZ 0.00675 106 8 C 1S 1.99187 107 2S 0.70720 108 2PX 0.74853 109 2PY 0.74120 110 2PZ 0.59809 111 3S 0.51149 112 3PX 0.20019 113 3PY 0.20868 114 3PZ 0.41844 115 4XX 0.00306 116 4YY 0.00524 117 4ZZ -0.02151 118 4XY 0.01294 119 4XZ 0.00525 120 4YZ 0.00461 121 9 C 1S 1.99192 122 2S 0.71462 123 2PX 0.75764 124 2PY 0.74189 125 2PZ 0.57046 126 3S 0.53297 127 3PX 0.18569 128 3PY 0.25657 129 3PZ 0.39927 130 4XX 0.00154 131 4YY 0.00884 132 4ZZ -0.02237 133 4XY 0.01283 134 4XZ 0.00643 135 4YZ 0.00345 136 10 H 1S 0.53011 137 2S 0.31157 138 11 H 1S 0.53204 139 2S 0.33035 140 12 H 1S 0.53269 141 2S 0.32735 142 13 H 1S 0.53196 143 2S 0.34286 144 14 O 1S 1.99221 145 2S 0.89678 146 2PX 0.99165 147 2PY 0.85791 148 2PZ 1.08358 149 3S 1.01885 150 3PX 0.60602 151 3PY 0.46719 152 3PZ 0.70103 153 4XX -0.00286 154 4YY 0.01745 155 4ZZ -0.01100 156 4XY 0.01338 157 4XZ 0.00501 158 4YZ 0.00233 159 15 H 1S 0.47304 160 2S 0.11270 161 16 O 1S 1.99248 162 2S 0.90678 163 2PX 1.10317 164 2PY 0.88713 165 2PZ 0.88322 166 3S 1.03467 167 3PX 0.64209 168 3PY 0.48249 169 3PZ 0.51385 170 4XX -0.01367 171 4YY -0.00255 172 4ZZ -0.00488 173 4XY 0.00453 174 4XZ 0.00341 175 4YZ 0.00774 176 17 H 1S 0.53102 177 2S 0.31164 178 18 H 1S 0.53119 179 2S 0.29729 180 19 H 1S 0.52872 181 2S 0.29633 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.934975 0.211211 -0.021753 0.002173 -0.000328 -0.000121 2 O 0.211211 8.224666 0.258141 -0.086629 -0.002949 -0.000079 3 C -0.021753 0.258141 4.448040 0.240605 -0.036677 0.005467 4 C 0.002173 -0.086629 0.240605 5.123591 0.502725 -0.066305 5 C -0.000328 -0.002949 -0.036677 0.502725 4.577568 0.493570 6 C -0.000121 -0.000079 0.005467 -0.066305 0.493570 5.085213 7 C 0.000014 -0.000002 -0.000255 -0.032407 -0.005645 0.509767 8 C -0.000044 -0.000064 0.005309 -0.032683 -0.044047 -0.033557 9 C -0.001089 0.001647 -0.034262 0.531551 -0.022493 -0.048255 10 H -0.000019 0.000241 -0.005510 -0.044641 0.005237 0.000525 11 H 0.000000 0.000000 -0.000107 0.004143 0.000833 0.004774 12 H 0.000000 0.000000 0.000006 0.000677 0.003454 -0.037944 13 H 0.000001 0.000002 -0.000092 0.005086 -0.045673 0.344985 14 O -0.010304 0.001071 0.001501 -0.064815 0.282360 -0.063494 15 H 0.000381 0.000017 -0.000349 0.007766 -0.028103 -0.005751 16 O 0.003382 -0.082183 0.598511 -0.098462 -0.000279 -0.000031 17 H 0.363272 -0.030281 -0.007638 0.007930 0.000938 0.000037 18 H 0.382794 -0.033287 0.002837 -0.000162 0.000135 -0.000001 19 H 0.363402 -0.032742 -0.004097 -0.001621 -0.000994 -0.000012 7 8 9 10 11 12 1 C 0.000014 -0.000044 -0.001089 -0.000019 0.000000 0.000000 2 O -0.000002 -0.000064 0.001647 0.000241 0.000000 0.000000 3 C -0.000255 0.005309 -0.034262 -0.005510 -0.000107 0.000006 4 C -0.032407 -0.032683 0.531551 -0.044641 0.004143 0.000677 5 C -0.005645 -0.044047 -0.022493 0.005237 0.000833 0.003454 6 C 0.509767 -0.033557 -0.048255 0.000525 0.004774 -0.037944 7 C 4.850397 0.542370 -0.025047 0.004659 -0.042418 0.357304 8 C 0.542370 4.896139 0.516029 -0.040163 0.360602 -0.039815 9 C -0.025047 0.516029 4.910955 0.359011 -0.038934 0.004512 10 H 0.004659 -0.040163 0.359011 0.562810 -0.005172 -0.000178 11 H -0.042418 0.360602 -0.038934 -0.005172 0.583927 -0.005083 12 H 0.357304 -0.039815 0.004512 -0.000178 -0.005083 0.583195 13 H -0.034459 0.004501 0.000624 0.000015 -0.000173 -0.006022 14 O 0.004170 0.000129 0.003383 -0.000054 0.000002 -0.000053 15 H 0.000424 -0.000020 -0.000112 0.000006 -0.000001 -0.000017 16 O -0.000010 0.000428 0.003224 0.004887 0.000001 0.000000 17 H -0.000053 0.000157 0.001145 0.000022 -0.000001 0.000000 18 H 0.000000 0.000000 0.000040 0.000003 0.000000 0.000000 19 H -0.000003 0.000007 -0.000175 -0.000006 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000001 -0.010304 0.000381 0.003382 0.363272 0.382794 2 O 0.000002 0.001071 0.000017 -0.082183 -0.030281 -0.033287 3 C -0.000092 0.001501 -0.000349 0.598511 -0.007638 0.002837 4 C 0.005086 -0.064815 0.007766 -0.098462 0.007930 -0.000162 5 C -0.045673 0.282360 -0.028103 -0.000279 0.000938 0.000135 6 C 0.344985 -0.063494 -0.005751 -0.000031 0.000037 -0.000001 7 C -0.034459 0.004170 0.000424 -0.000010 -0.000053 0.000000 8 C 0.004501 0.000129 -0.000020 0.000428 0.000157 0.000000 9 C 0.000624 0.003383 -0.000112 0.003224 0.001145 0.000040 10 H 0.000015 -0.000054 0.000006 0.004887 0.000022 0.000003 11 H -0.000173 0.000002 -0.000001 0.000001 -0.000001 0.000000 12 H -0.006022 -0.000053 -0.000017 0.000000 0.000000 0.000000 13 H 0.603599 -0.005391 0.007816 0.000001 -0.000004 0.000000 14 O -0.005391 8.235140 0.242237 -0.000145 -0.000243 0.000179 15 H 0.007816 0.242237 0.361784 0.000001 -0.000008 -0.000006 16 O 0.000001 -0.000145 0.000001 8.011301 0.000034 -0.000052 17 H -0.000004 -0.000243 -0.000008 0.000034 0.575485 -0.029819 18 H 0.000000 0.000179 -0.000006 -0.000052 -0.029819 0.538854 19 H -0.000004 0.013835 -0.000329 -0.000146 -0.038310 -0.033040 19 1 C 0.363402 2 O -0.032742 3 C -0.004097 4 C -0.001621 5 C -0.000994 6 C -0.000012 7 C -0.000003 8 C 0.000007 9 C -0.000175 10 H -0.000006 11 H 0.000000 12 H 0.000000 13 H -0.000004 14 O 0.013835 15 H -0.000329 16 O -0.000146 17 H -0.038310 18 H -0.033040 19 H 0.559293 Mulliken charges: 1 1 C -0.227947 2 O -0.428781 3 C 0.550322 4 C 0.001480 5 C 0.320368 6 C -0.188788 7 C -0.128806 8 C -0.135278 9 C -0.161753 10 H 0.158328 11 H 0.137607 12 H 0.139963 13 H 0.125189 14 O -0.639509 15 H 0.414263 16 O -0.440462 17 H 0.157336 18 H 0.171526 19 H 0.174941 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.275857 2 O -0.428781 3 C 0.550322 4 C 0.001480 5 C 0.320368 6 C -0.063599 7 C 0.011158 8 C 0.002329 9 C -0.003426 14 O -0.225246 16 O -0.440462 Electronic spatial extent (au): = 1621.3790 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.5631 Y= 3.6522 Z= 2.4627 Tot= 5.6656 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.0223 YY= -56.0914 ZZ= -63.8058 XY= -3.0663 XZ= -5.6106 YZ= -5.4152 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.0491 YY= 4.8818 ZZ= -2.8327 XY= -3.0663 XZ= -5.6106 YZ= -5.4152 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.6504 YYY= 28.5546 ZZZ= -1.9586 XYY= 10.9599 XXY= 13.8051 XXZ= 13.6643 XZZ= -10.6229 YZZ= 9.0658 YYZ= -0.7095 XYZ= -3.0657 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1207.9651 YYYY= -484.0042 ZZZZ= -244.2555 XXXY= -19.8182 XXXZ= -9.7075 YYYX= 5.8506 YYYZ= -44.5365 ZZZX= -11.4609 ZZZY= -4.6159 XXYY= -298.2977 XXZZ= -251.2013 YYZZ= -133.5744 XXYZ= -9.8769 YYXZ= -15.1444 ZZXY= -6.2746 N-N= 5.991829878730D+02 E-N=-2.447507613886D+03 KE= 5.304625553282D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.198610 29.024802 2 O -19.181455 29.024291 3 O -19.122939 29.026503 4 O -10.311413 15.887913 5 O -10.270331 15.885407 6 O -10.238028 15.884028 7 O -10.209580 15.880029 8 O -10.208343 15.879051 9 O -10.206124 15.881014 10 O -10.205535 15.880892 11 O -10.196912 15.880842 12 O -1.088718 2.480530 13 O -1.077512 2.564971 14 O -1.006143 2.751527 15 O -0.865155 1.560888 16 O -0.773034 1.650907 17 O -0.752790 1.731128 18 O -0.720345 1.710290 19 O -0.644752 1.535003 20 O -0.636657 1.720473 21 O -0.570761 1.632595 22 O -0.556332 1.650073 23 O -0.528776 1.589209 24 O -0.491648 1.490024 25 O -0.474658 1.407895 26 O -0.466324 1.599053 27 O -0.459909 1.420475 28 O -0.444506 1.326826 29 O -0.425441 1.666983 30 O -0.413552 1.912097 31 O -0.408000 1.783163 32 O -0.385215 1.590027 33 O -0.373846 1.686140 34 O -0.364471 1.629340 35 O -0.350499 1.472768 36 O -0.334227 2.119289 37 O -0.286363 2.216458 38 O -0.277181 1.730569 39 O -0.252280 1.821266 40 O -0.236471 1.646538 41 V -0.030590 1.586950 42 V -0.004356 1.542434 43 V 0.031275 1.950471 44 V 0.052679 1.327825 45 V 0.085165 1.154845 46 V 0.118935 1.198466 47 V 0.130630 1.976105 48 V 0.141089 1.134835 49 V 0.149940 1.314228 50 V 0.156882 1.674878 51 V 0.164296 1.157989 52 V 0.177274 1.147440 53 V 0.184114 1.187218 54 V 0.220034 2.292714 55 V 0.240962 2.297744 56 V 0.299576 1.939458 57 V 0.313138 1.911243 58 V 0.320153 1.869826 59 V 0.329417 1.836275 60 V 0.387373 2.101943 61 V 0.402237 2.503641 62 V 0.458519 1.899293 63 V 0.488311 2.220238 64 V 0.497632 1.965415 65 V 0.511910 2.149591 66 V 0.526412 2.061639 67 V 0.538391 1.916325 68 V 0.555587 1.969108 69 V 0.560145 2.307758 70 V 0.583878 2.142672 71 V 0.587735 1.954109 72 V 0.593223 2.331934 73 V 0.599647 2.193874 74 V 0.605413 2.353263 75 V 0.615983 2.260489 76 V 0.630855 2.323358 77 V 0.647913 2.246976 78 V 0.672328 2.743435 79 V 0.703043 2.199667 80 V 0.711295 2.428065 81 V 0.744513 2.670419 82 V 0.774644 2.434562 83 V 0.793340 2.597173 84 V 0.817508 2.793587 85 V 0.822527 2.668485 86 V 0.837884 2.619530 87 V 0.845129 2.758453 88 V 0.859175 2.742023 89 V 0.873570 2.882851 90 V 0.890037 2.691903 91 V 0.897996 2.638694 92 V 0.907847 2.575320 93 V 0.945327 2.580643 94 V 0.954639 2.729851 95 V 0.971545 2.704976 96 V 1.012604 2.741447 97 V 1.019455 2.803317 98 V 1.026743 2.819838 99 V 1.050615 2.865330 100 V 1.072002 2.997345 101 V 1.088412 2.607460 102 V 1.099164 2.483822 103 V 1.113115 2.446415 104 V 1.126479 2.952938 105 V 1.154738 2.703583 106 V 1.202252 2.525468 107 V 1.222896 2.537603 108 V 1.270797 3.027410 109 V 1.287364 2.502240 110 V 1.346491 2.616230 111 V 1.358982 2.557711 112 V 1.396803 2.727087 113 V 1.412316 2.657169 114 V 1.423132 2.676320 115 V 1.450616 2.740882 116 V 1.466794 2.692286 117 V 1.478465 2.729319 118 V 1.489409 2.727549 119 V 1.529682 2.663665 120 V 1.614132 3.080337 121 V 1.648687 2.876516 122 V 1.716455 2.934399 123 V 1.736766 2.919934 124 V 1.748766 3.018165 125 V 1.754553 3.046068 126 V 1.781332 3.069585 127 V 1.786821 3.151635 128 V 1.850901 3.019978 129 V 1.864537 3.212908 130 V 1.877779 3.283885 131 V 1.892065 3.323298 132 V 1.918996 3.358374 133 V 1.933435 3.382810 134 V 1.954016 3.303029 135 V 1.985797 3.436829 136 V 2.023774 3.593557 137 V 2.038199 3.549105 138 V 2.055269 3.692595 139 V 2.076187 3.631207 140 V 2.102839 3.572197 141 V 2.121390 3.404931 142 V 2.142388 3.491993 143 V 2.162079 3.593164 144 V 2.226518 3.465768 145 V 2.259812 3.579027 146 V 2.275863 3.626374 147 V 2.282450 3.715682 148 V 2.299084 3.637565 149 V 2.301375 3.691875 150 V 2.336401 3.891919 151 V 2.429172 3.846938 152 V 2.451353 3.815456 153 V 2.472699 3.910547 154 V 2.548260 4.039715 155 V 2.568478 4.131995 156 V 2.614028 3.979004 157 V 2.644301 4.157932 158 V 2.662186 4.202118 159 V 2.674054 4.581717 160 V 2.712658 4.529337 161 V 2.730255 4.419642 162 V 2.771034 4.428467 163 V 2.800988 4.726966 164 V 2.816490 4.613489 165 V 2.892781 4.708258 166 V 2.954874 4.757785 167 V 3.023978 5.162629 168 V 3.149268 4.926743 169 V 3.182375 5.056667 170 V 3.413901 5.276239 171 V 3.919601 10.637964 172 V 4.014844 10.544862 173 V 4.078182 10.205515 174 V 4.115811 10.242246 175 V 4.173977 10.353800 176 V 4.206032 10.601015 177 V 4.275820 10.402668 178 V 4.379653 10.497549 179 V 4.404568 10.260383 180 V 4.542978 11.183025 181 V 4.771695 10.613967 Total kinetic energy from orbitals= 5.304625553282D+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 /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: Methyl Salicylate Storage needed: 99566 in NPA, 131963 in NBO ( 33552437 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99940 -10.12842 2 C 1 S Val( 2S) 1.10557 -0.28045 3 C 1 S Ryd( 3S) 0.00141 1.12846 4 C 1 S Ryd( 4S) 0.00003 4.19644 5 C 1 px Val( 2p) 1.22551 -0.09945 6 C 1 px Ryd( 3p) 0.00226 0.69103 7 C 1 py Val( 2p) 1.05348 -0.08804 8 C 1 py Ryd( 3p) 0.00094 0.57569 9 C 1 pz Val( 2p) 0.92774 -0.08141 10 C 1 pz Ryd( 3p) 0.00170 0.59328 11 C 1 dxy Ryd( 3d) 0.00083 1.97493 12 C 1 dxz Ryd( 3d) 0.00144 2.15193 13 C 1 dyz Ryd( 3d) 0.00168 2.15065 14 C 1 dx2y2 Ryd( 3d) 0.00118 2.08542 15 C 1 dz2 Ryd( 3d) 0.00125 1.89804 16 O 2 S Cor( 1S) 1.99973 -18.98136 17 O 2 S Val( 2S) 1.61320 -0.86846 18 O 2 S Ryd( 3S) 0.00167 1.67624 19 O 2 S Ryd( 4S) 0.00008 3.87106 20 O 2 px Val( 2p) 1.72598 -0.32484 21 O 2 px Ryd( 3p) 0.00198 1.14681 22 O 2 py Val( 2p) 1.62096 -0.30347 23 O 2 py Ryd( 3p) 0.00161 1.26828 24 O 2 pz Val( 2p) 1.56157 -0.30253 25 O 2 pz Ryd( 3p) 0.00121 1.29044 26 O 2 dxy Ryd( 3d) 0.00157 2.26357 27 O 2 dxz Ryd( 3d) 0.00164 2.22508 28 O 2 dyz Ryd( 3d) 0.00054 2.42622 29 O 2 dx2y2 Ryd( 3d) 0.00128 2.14342 30 O 2 dz2 Ryd( 3d) 0.00059 2.09524 31 C 3 S Cor( 1S) 1.99932 -10.19377 32 C 3 S Val( 2S) 0.76704 -0.13966 33 C 3 S Ryd( 3S) 0.00585 1.44780 34 C 3 S Ryd( 4S) 0.00044 3.24072 35 C 3 px Val( 2p) 0.85225 -0.00821 36 C 3 px Ryd( 3p) 0.00969 0.74077 37 C 3 py Val( 2p) 0.74786 -0.03136 38 C 3 py Ryd( 3p) 0.01153 0.74051 39 C 3 pz Val( 2p) 0.76179 -0.05740 40 C 3 pz Ryd( 3p) 0.00677 0.65531 41 C 3 dxy Ryd( 3d) 0.00262 2.39914 42 C 3 dxz Ryd( 3d) 0.00225 2.22809 43 C 3 dyz Ryd( 3d) 0.00101 2.52332 44 C 3 dx2y2 Ryd( 3d) 0.00205 2.45798 45 C 3 dz2 Ryd( 3d) 0.00210 2.28396 46 C 4 S Cor( 1S) 1.99881 -10.06128 47 C 4 S Val( 2S) 0.91441 -0.16767 48 C 4 S Ryd( 3S) 0.00129 1.09683 49 C 4 S Ryd( 4S) 0.00006 4.24783 50 C 4 px Val( 2p) 1.11313 -0.08764 51 C 4 px Ryd( 3p) 0.00559 1.27170 52 C 4 py Val( 2p) 1.09428 -0.07313 53 C 4 py Ryd( 3p) 0.00399 1.01165 54 C 4 pz Val( 2p) 1.08454 -0.11271 55 C 4 pz Ryd( 3p) 0.00177 0.75329 56 C 4 dxy Ryd( 3d) 0.00061 2.53561 57 C 4 dxz Ryd( 3d) 0.00039 2.10766 58 C 4 dyz Ryd( 3d) 0.00050 2.07286 59 C 4 dx2y2 Ryd( 3d) 0.00082 2.40249 60 C 4 dz2 Ryd( 3d) 0.00044 2.24799 61 C 5 S Cor( 1S) 1.99873 -10.13246 62 C 5 S Val( 2S) 0.82811 -0.15242 63 C 5 S Ryd( 3S) 0.00166 1.18569 64 C 5 S Ryd( 4S) 0.00011 3.93359 65 C 5 px Val( 2p) 0.97050 -0.05561 66 C 5 px Ryd( 3p) 0.00746 0.96342 67 C 5 py Val( 2p) 0.88946 -0.06057 68 C 5 py Ryd( 3p) 0.00398 0.87225 69 C 5 pz Val( 2p) 0.95042 -0.11823 70 C 5 pz Ryd( 3p) 0.00136 0.67908 71 C 5 dxy Ryd( 3d) 0.00173 2.38229 72 C 5 dxz Ryd( 3d) 0.00123 2.00814 73 C 5 dyz Ryd( 3d) 0.00132 2.07513 74 C 5 dx2y2 Ryd( 3d) 0.00119 2.41817 75 C 5 dz2 Ryd( 3d) 0.00090 2.23214 76 C 6 S Cor( 1S) 1.99901 -10.05905 77 C 6 S Val( 2S) 0.96062 -0.18771 78 C 6 S Ryd( 3S) 0.00070 1.16873 79 C 6 S Ryd( 4S) 0.00006 4.02968 80 C 6 px Val( 2p) 1.07996 -0.06438 81 C 6 px Ryd( 3p) 0.00411 0.77336 82 C 6 py Val( 2p) 1.17836 -0.07947 83 C 6 py Ryd( 3p) 0.00441 1.04426 84 C 6 pz Val( 2p) 1.07929 -0.11846 85 C 6 pz Ryd( 3p) 0.00122 0.63671 86 C 6 dxy Ryd( 3d) 0.00056 2.34200 87 C 6 dxz Ryd( 3d) 0.00048 2.01459 88 C 6 dyz Ryd( 3d) 0.00041 1.94152 89 C 6 dx2y2 Ryd( 3d) 0.00077 2.33112 90 C 6 dz2 Ryd( 3d) 0.00046 2.18608 91 C 7 S Cor( 1S) 1.99911 -10.06114 92 C 7 S Val( 2S) 0.96152 -0.18170 93 C 7 S Ryd( 3S) 0.00059 1.23775 94 C 7 S Ryd( 4S) 0.00004 3.94940 95 C 7 px Val( 2p) 1.18879 -0.06760 96 C 7 px Ryd( 3p) 0.00510 1.09737 97 C 7 py Val( 2p) 1.05889 -0.05095 98 C 7 py Ryd( 3p) 0.00431 0.69164 99 C 7 pz Val( 2p) 0.98368 -0.10712 100 C 7 pz Ryd( 3p) 0.00094 0.62439 101 C 7 dxy Ryd( 3d) 0.00064 2.32798 102 C 7 dxz Ryd( 3d) 0.00037 1.87382 103 C 7 dyz Ryd( 3d) 0.00056 2.05786 104 C 7 dx2y2 Ryd( 3d) 0.00082 2.30969 105 C 7 dz2 Ryd( 3d) 0.00049 2.16340 106 C 8 S Cor( 1S) 1.99909 -10.05007 107 C 8 S Val( 2S) 0.95885 -0.17404 108 C 8 S Ryd( 3S) 0.00055 1.27803 109 C 8 S Ryd( 4S) 0.00003 3.93317 110 C 8 px Val( 2p) 1.10584 -0.04965 111 C 8 px Ryd( 3p) 0.00466 0.82855 112 C 8 py Val( 2p) 1.13643 -0.05748 113 C 8 py Ryd( 3p) 0.00461 0.93430 114 C 8 pz Val( 2p) 1.04620 -0.10508 115 C 8 pz Ryd( 3p) 0.00120 0.66258 116 C 8 dxy Ryd( 3d) 0.00076 2.33526 117 C 8 dxz Ryd( 3d) 0.00048 1.96452 118 C 8 dyz Ryd( 3d) 0.00046 1.96190 119 C 8 dx2y2 Ryd( 3d) 0.00063 2.34742 120 C 8 dz2 Ryd( 3d) 0.00039 2.17504 121 C 9 S Cor( 1S) 1.99906 -10.05626 122 C 9 S Val( 2S) 0.95489 -0.17074 123 C 9 S Ryd( 3S) 0.00068 1.23213 124 C 9 S Ryd( 4S) 0.00004 3.98884 125 C 9 px Val( 2p) 1.07808 -0.04810 126 C 9 px Ryd( 3p) 0.00414 0.82951 127 C 9 py Val( 2p) 1.16403 -0.06360 128 C 9 py Ryd( 3p) 0.00510 1.04537 129 C 9 pz Val( 2p) 0.97091 -0.10419 130 C 9 pz Ryd( 3p) 0.00102 0.63831 131 C 9 dxy Ryd( 3d) 0.00079 2.33894 132 C 9 dxz Ryd( 3d) 0.00055 2.00402 133 C 9 dyz Ryd( 3d) 0.00041 1.95263 134 C 9 dx2y2 Ryd( 3d) 0.00063 2.37785 135 C 9 dz2 Ryd( 3d) 0.00046 2.20430 136 H 10 S Val( 1S) 0.74522 0.09894 137 H 10 S Ryd( 2S) 0.00115 0.58060 138 H 11 S Val( 1S) 0.75630 0.09193 139 H 11 S Ryd( 2S) 0.00076 0.55894 140 H 12 S Val( 1S) 0.75755 0.08491 141 H 12 S Ryd( 2S) 0.00080 0.55430 142 H 13 S Val( 1S) 0.76652 0.06101 143 H 13 S Ryd( 2S) 0.00108 0.56756 144 O 14 S Cor( 1S) 1.99977 -18.99981 145 O 14 S Val( 2S) 1.65995 -0.91323 146 O 14 S Ryd( 3S) 0.00047 2.02880 147 O 14 S Ryd( 4S) 0.00006 3.53979 148 O 14 px Val( 2p) 1.72370 -0.34456 149 O 14 px Ryd( 3p) 0.00135 1.17329 150 O 14 py Val( 2p) 1.47751 -0.31825 151 O 14 py Ryd( 3p) 0.00171 1.20243 152 O 14 pz Val( 2p) 1.81720 -0.32982 153 O 14 pz Ryd( 3p) 0.00142 0.99200 154 O 14 dxy Ryd( 3d) 0.00166 2.53836 155 O 14 dxz Ryd( 3d) 0.00204 1.94867 156 O 14 dyz Ryd( 3d) 0.00027 2.04812 157 O 14 dx2y2 Ryd( 3d) 0.00135 2.09853 158 O 14 dz2 Ryd( 3d) 0.00089 2.13074 159 H 15 S Val( 1S) 0.50594 0.10970 160 H 15 S Ryd( 2S) 0.00138 0.59457 161 O 16 S Cor( 1S) 1.99979 -18.85629 162 O 16 S Val( 2S) 1.70156 -0.87395 163 O 16 S Ryd( 3S) 0.00096 1.88837 164 O 16 S Ryd( 4S) 0.00007 3.59114 165 O 16 px Val( 2p) 1.81852 -0.23899 166 O 16 px Ryd( 3p) 0.00167 1.18532 167 O 16 py Val( 2p) 1.52109 -0.26249 168 O 16 py Ryd( 3p) 0.00054 1.20903 169 O 16 pz Val( 2p) 1.50100 -0.24998 170 O 16 pz Ryd( 3p) 0.00069 1.15284 171 O 16 dxy Ryd( 3d) 0.00299 2.00397 172 O 16 dxz Ryd( 3d) 0.00224 1.94177 173 O 16 dyz Ryd( 3d) 0.00418 2.32472 174 O 16 dx2y2 Ryd( 3d) 0.00324 2.02548 175 O 16 dz2 Ryd( 3d) 0.00338 1.90954 176 H 17 S Val( 1S) 0.79044 0.05696 177 H 17 S Ryd( 2S) 0.00133 0.65827 178 H 18 S Val( 1S) 0.77231 0.07703 179 H 18 S Ryd( 2S) 0.00070 0.60326 180 H 19 S Val( 1S) 0.77873 0.07568 181 H 19 S Ryd( 2S) 0.00189 0.69010 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 4 1 low occupancy (<1.9990e) core orbital found on C 5 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.32441 1.99940 4.31229 0.01271 6.32441 O 2 -0.53360 1.99973 6.52171 0.01216 8.53360 C 3 0.82743 1.99932 3.12894 0.04431 5.17257 C 4 -0.22062 1.99881 4.20635 0.01546 6.22062 C 5 0.34184 1.99873 3.63848 0.02094 5.65816 C 6 -0.31041 1.99901 4.29822 0.01317 6.31041 C 7 -0.20586 1.99911 4.19288 0.01387 6.20586 C 8 -0.26019 1.99909 4.24733 0.01378 6.26019 C 9 -0.18080 1.99906 4.16791 0.01383 6.18080 H 10 0.25363 0.00000 0.74522 0.00115 0.74637 H 11 0.24293 0.00000 0.75630 0.00076 0.75707 H 12 0.24165 0.00000 0.75755 0.00080 0.75835 H 13 0.23240 0.00000 0.76652 0.00108 0.76760 O 14 -0.68935 1.99977 6.67836 0.01122 8.68935 H 15 0.49268 0.00000 0.50594 0.00138 0.50732 O 16 -0.56192 1.99979 6.54217 0.01996 8.56192 H 17 0.20823 0.00000 0.79044 0.00133 0.79177 H 18 0.22699 0.00000 0.77231 0.00070 0.77301 H 19 0.21938 0.00000 0.77873 0.00189 0.78062 ======================================================================= * Total * 0.00000 21.99181 57.80768 0.20050 80.00000 Natural Population -------------------------------------------------------- Core 21.99181 ( 99.9628% of 22) Valence 57.80768 ( 99.6684% of 58) Natural Minimal Basis 79.79950 ( 99.7494% of 80) Natural Rydberg Basis 0.20050 ( 0.2506% of 80) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.11)2p( 3.21)3d( 0.01) O 2 [core]2S( 1.61)2p( 4.91)3d( 0.01) C 3 [core]2S( 0.77)2p( 2.36)3S( 0.01)3p( 0.03)3d( 0.01) C 4 [core]2S( 0.91)2p( 3.29)3p( 0.01) C 5 [core]2S( 0.83)2p( 2.81)3p( 0.01)3d( 0.01) C 6 [core]2S( 0.96)2p( 3.34)3p( 0.01) C 7 [core]2S( 0.96)2p( 3.23)3p( 0.01) C 8 [core]2S( 0.96)2p( 3.29)3p( 0.01) C 9 [core]2S( 0.95)2p( 3.21)3p( 0.01) H 10 1S( 0.75) H 11 1S( 0.76) H 12 1S( 0.76) H 13 1S( 0.77) O 14 [core]2S( 1.66)2p( 5.02)3d( 0.01) H 15 1S( 0.51) O 16 [core]2S( 1.70)2p( 4.84)3d( 0.02) H 17 1S( 0.79) H 18 1S( 0.77) H 19 1S( 0.78) 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 76.09569 3.90431 11 22 0 7 6 6 0.44 2(2) 1.90 76.09569 3.90431 11 22 0 7 6 6 0.44 3(1) 1.80 75.74577 4.25423 11 21 0 8 4 6 0.44 4(2) 1.80 75.74577 4.25423 11 21 0 8 4 6 0.44 5(1) 1.70 76.28734 3.71266 11 20 0 9 3 5 0.44 6(2) 1.70 76.28734 3.71266 11 20 0 9 3 5 0.44 7(1) 1.60 78.08755 1.91245 11 23 0 6 0 5 0.44 8(2) 1.60 78.09288 1.90712 11 23 0 6 0 5 0.42 9(3) 1.60 78.08755 1.91245 11 23 0 6 0 5 0.44 10(4) 1.60 78.09288 1.90712 11 23 0 6 0 5 0.42 11(1) 1.50 78.09288 1.90712 11 23 0 6 0 5 0.42 12(2) 1.50 78.08755 1.91245 11 23 0 6 0 5 0.44 13(3) 1.50 78.09288 1.90712 11 23 0 6 0 5 0.42 14(1) 1.60 78.09288 1.90712 11 23 0 6 0 5 0.42 ----------------------------------------------------------------------------- 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 -------------------------------------------------------- Core 21.99183 ( 99.963% of 22) Valence Lewis 56.10105 ( 96.726% of 58) ================== ============================ Total Lewis 78.09288 ( 97.616% of 80) ----------------------------------------------------- Valence non-Lewis 1.77581 ( 2.220% of 80) Rydberg non-Lewis 0.13131 ( 0.164% of 80) ================== ============================ Total non-Lewis 1.90712 ( 2.384% of 80) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99042) BD ( 1) C 1 - O 2 ( 31.47%) 0.5610* C 1 s( 20.22%)p 3.93( 79.52%)d 0.01( 0.26%) 0.0002 0.4483 -0.0346 -0.0021 -0.1298 -0.0322 -0.5506 -0.0234 -0.6875 -0.0307 0.0083 0.0101 0.0430 -0.0157 0.0195 ( 68.53%) 0.8278* O 2 s( 29.14%)p 2.43( 70.80%)d 0.00( 0.06%) -0.0002 0.5397 -0.0083 0.0016 0.1989 -0.0149 0.5035 0.0048 0.6439 0.0042 0.0092 0.0158 0.0167 0.0035 0.0034 2. (1.99608) BD ( 1) C 1 - H 17 ( 60.85%) 0.7800* C 1 s( 26.43%)p 2.78( 73.50%)d 0.00( 0.07%) 0.0001 0.5139 0.0120 0.0004 0.5737 -0.0099 -0.3680 0.0102 0.5196 0.0127 -0.0133 0.0178 -0.0139 0.0070 0.0010 ( 39.15%) 0.6257* H 17 s(100.00%) 1.0000 0.0030 3. (1.99101) BD ( 1) C 1 - H 18 ( 61.46%) 0.7840* C 1 s( 26.09%)p 2.83( 73.84%)d 0.00( 0.07%) 0.0001 -0.5107 0.0028 0.0001 0.7554 -0.0107 -0.0961 0.0045 -0.3979 0.0075 0.0045 0.0186 0.0000 -0.0180 0.0053 ( 38.54%) 0.6208* H 18 s(100.00%) -1.0000 -0.0012 4. (1.99495) BD ( 1) C 1 - H 19 ( 61.57%) 0.7847* C 1 s( 27.36%)p 2.65( 72.57%)d 0.00( 0.07%) 0.0001 0.5230 0.0083 0.0006 0.2854 -0.0090 0.7412 0.0019 -0.3077 0.0083 0.0126 -0.0054 -0.0150 -0.0135 -0.0098 ( 38.43%) 0.6199* H 19 s(100.00%) 1.0000 0.0047 5. (1.99334) BD ( 1) O 2 - C 3 ( 68.88%) 0.8299* O 2 s( 33.22%)p 2.01( 66.72%)d 0.00( 0.06%) -0.0001 0.5764 -0.0022 -0.0012 0.6147 -0.0017 -0.3990 -0.0049 -0.3607 -0.0078 -0.0135 -0.0090 0.0046 0.0156 -0.0094 ( 31.12%) 0.5578* C 3 s( 27.85%)p 2.58( 71.89%)d 0.01( 0.26%) -0.0001 0.5275 -0.0125 -0.0079 -0.6185 -0.0494 0.4323 0.0035 0.3835 0.0032 -0.0352 -0.0305 0.0191 0.0053 -0.0060 6. (1.97987) BD ( 1) C 3 - C 4 ( 46.74%) 0.6837* C 3 s( 38.56%)p 1.59( 61.38%)d 0.00( 0.06%) 0.0001 0.6199 0.0355 0.0058 0.7466 -0.0100 0.1944 -0.0126 0.1344 -0.0122 0.0137 0.0111 -0.0038 0.0152 -0.0074 ( 53.26%) 0.7298* C 4 s( 29.96%)p 2.34( 70.00%)d 0.00( 0.04%) -0.0002 0.5473 0.0105 -0.0020 -0.8137 0.0209 -0.1481 -0.0018 -0.1244 -0.0015 0.0060 0.0060 -0.0016 0.0160 -0.0100 7. (1.99485) BD ( 1) C 3 - O 16 ( 34.04%) 0.5834* C 3 s( 30.54%)p 2.27( 69.34%)d 0.00( 0.11%) -0.0003 0.5514 -0.0374 -0.0038 -0.2142 -0.0307 -0.7637 -0.0291 -0.2466 -0.0421 0.0132 0.0085 0.0181 -0.0223 -0.0065 ( 65.96%) 0.8122* O 16 s( 38.46%)p 1.59( 61.16%)d 0.01( 0.37%) 0.0000 0.6200 -0.0140 -0.0001 0.1982 -0.0006 0.3644 -0.0067 0.6629 -0.0087 0.0171 0.0206 0.0482 -0.0191 0.0180 8. (1.98641) BD ( 2) C 3 - O 16 ( 32.16%) 0.5671* C 3 s( 2.91%)p33.29( 96.92%)d 0.06( 0.17%) 0.0001 -0.1696 0.0184 0.0024 0.0955 0.0077 -0.4340 0.0361 0.8775 -0.0171 -0.0010 -0.0109 -0.0140 -0.0152 -0.0343 ( 67.84%) 0.8237* O 16 s( 3.34%)p28.87( 96.32%)d 0.10( 0.34%) 0.0000 -0.1826 0.0061 -0.0002 -0.0090 0.0013 -0.7762 0.0079 0.6005 -0.0051 -0.0139 0.0088 -0.0038 0.0355 0.0435 9. (1.96816) BD ( 1) C 4 - C 5 ( 50.68%) 0.7119* C 4 s( 34.71%)p 1.88( 65.25%)d 0.00( 0.04%) -0.0001 0.5891 -0.0055 0.0015 0.2783 -0.0076 0.7483 0.0111 -0.1215 -0.0094 0.0105 -0.0010 -0.0059 -0.0117 -0.0100 ( 49.32%) 0.7023* C 5 s( 37.00%)p 1.70( 62.96%)d 0.00( 0.04%) -0.0002 0.6082 0.0059 0.0022 -0.3695 -0.0074 -0.6824 0.0172 0.1642 -0.0090 0.0149 -0.0036 -0.0045 -0.0076 -0.0078 10. (1.63421) BD ( 2) C 4 - C 5 ( 54.62%) 0.7391* C 4 s( 0.01%)p99.99( 99.96%)d 2.05( 0.02%) 0.0002 0.0003 0.0108 0.0001 -0.1866 0.0039 0.2245 0.0007 0.9562 0.0032 0.0016 0.0105 0.0098 -0.0054 -0.0010 ( 45.38%) 0.6736* C 5 s( 0.03%)p99.99( 99.93%)d 1.28( 0.04%) -0.0003 -0.0167 0.0068 0.0005 -0.1649 0.0074 0.3004 0.0013 0.9390 -0.0068 0.0034 -0.0008 -0.0168 0.0056 0.0096 11. (1.96748) BD ( 1) C 4 - C 9 ( 51.49%) 0.7176* C 4 s( 35.31%)p 1.83( 64.66%)d 0.00( 0.03%) -0.0004 0.5941 -0.0099 0.0003 0.4737 -0.0060 -0.6056 -0.0193 0.2346 0.0057 -0.0126 0.0047 -0.0072 -0.0018 -0.0085 ( 48.51%) 0.6965* C 9 s( 34.44%)p 1.90( 65.52%)d 0.00( 0.04%) 0.0002 0.5868 -0.0074 0.0017 -0.4933 -0.0235 0.5965 -0.0062 -0.2354 -0.0022 -0.0144 0.0057 -0.0081 -0.0046 -0.0092 12. (1.98005) BD ( 1) C 5 - C 6 ( 50.40%) 0.7100* C 5 s( 38.48%)p 1.60( 61.49%)d 0.00( 0.04%) -0.0001 0.6202 0.0077 0.0006 0.7611 -0.0064 0.1636 0.0168 0.0922 -0.0048 0.0072 0.0032 0.0016 0.0148 -0.0083 ( 49.60%) 0.7042* C 6 s( 34.29%)p 1.91( 65.66%)d 0.00( 0.05%) -0.0001 0.5856 -0.0046 0.0028 -0.7952 -0.0150 -0.0995 0.0250 -0.1160 -0.0104 0.0053 0.0052 -0.0005 0.0162 -0.0117 13. (1.99471) BD ( 1) C 5 - O 14 ( 32.95%) 0.5741* C 5 s( 24.33%)p 3.10( 75.46%)d 0.01( 0.21%) -0.0002 0.4926 -0.0252 -0.0054 -0.5057 -0.0303 0.6445 0.0251 -0.2859 -0.0152 -0.0351 0.0154 -0.0192 -0.0074 -0.0149 ( 67.05%) 0.8188* O 14 s( 34.52%)p 1.89( 65.40%)d 0.00( 0.07%) 0.0000 0.5876 0.0015 -0.0007 0.4966 0.0000 -0.5770 -0.0031 0.2729 0.0011 -0.0174 0.0111 -0.0088 0.0090 -0.0120 14. (1.97686) BD ( 1) C 6 - C 7 ( 50.62%) 0.7115* C 6 s( 36.32%)p 1.75( 63.65%)d 0.00( 0.04%) -0.0002 0.6025 -0.0112 0.0002 0.4788 0.0328 -0.5833 0.0064 0.2567 0.0038 -0.0121 0.0055 -0.0088 -0.0059 -0.0079 ( 49.38%) 0.7027* C 7 s( 34.85%)p 1.87( 65.11%)d 0.00( 0.04%) 0.0000 0.5903 -0.0096 0.0004 -0.4595 0.0155 0.6144 0.0328 -0.2473 -0.0064 -0.0149 0.0071 -0.0081 -0.0014 -0.0087 15. (1.69619) BD ( 2) C 6 - C 7 ( 53.74%) 0.7331* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0013 0.0011 0.0004 -0.1731 0.0016 0.2730 -0.0018 0.9461 -0.0098 0.0028 -0.0014 -0.0158 0.0052 0.0082 ( 46.26%) 0.6801* C 7 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 -0.0039 0.0009 0.0001 -0.1683 0.0017 0.2604 -0.0030 0.9504 -0.0099 -0.0064 -0.0170 0.0071 0.0007 -0.0096 16. (1.97866) BD ( 1) C 6 - H 13 ( 61.65%) 0.7852* C 6 s( 29.34%)p 2.41( 70.61%)d 0.00( 0.05%) -0.0003 0.5416 0.0121 -0.0027 0.3263 0.0070 0.7578 -0.0153 -0.1582 0.0058 0.0124 -0.0023 -0.0077 -0.0131 -0.0109 ( 38.35%) 0.6193* H 13 s(100.00%) 1.0000 0.0016 17. (1.98060) BD ( 1) C 7 - C 8 ( 50.26%) 0.7089* C 7 s( 35.52%)p 1.81( 64.44%)d 0.00( 0.04%) 0.0000 0.5959 -0.0063 0.0012 -0.2938 0.0238 -0.7308 -0.0248 0.1507 0.0108 0.0129 -0.0018 -0.0055 -0.0090 -0.0103 ( 49.74%) 0.7053* C 8 s( 34.83%)p 1.87( 65.13%)d 0.00( 0.04%) 0.0000 0.5901 -0.0082 0.0003 0.3333 0.0365 0.7232 0.0048 -0.1253 0.0051 0.0100 -0.0015 -0.0063 -0.0126 -0.0101 18. (1.98217) BD ( 1) C 7 - H 12 ( 62.15%) 0.7884* C 7 s( 29.59%)p 2.38( 70.36%)d 0.00( 0.05%) -0.0003 0.5438 0.0125 -0.0013 0.8202 -0.0155 0.1360 -0.0042 0.1102 -0.0017 0.0068 0.0052 0.0005 0.0180 -0.0115 ( 37.85%) 0.6152* H 12 s(100.00%) 1.0000 0.0013 19. (1.97981) BD ( 1) C 8 - C 9 ( 49.72%) 0.7051* C 8 s( 35.00%)p 1.86( 64.96%)d 0.00( 0.04%) 0.0000 0.5915 -0.0080 0.0006 -0.7862 -0.0130 -0.1378 -0.0336 -0.1057 0.0062 0.0024 0.0058 -0.0004 0.0162 -0.0106 ( 50.28%) 0.7091* C 9 s( 35.88%)p 1.79( 64.08%)d 0.00( 0.04%) -0.0001 0.5989 -0.0095 0.0004 0.7826 0.0174 0.1075 -0.0306 0.1246 0.0104 0.0071 0.0048 0.0006 0.0140 -0.0105 20. (1.66329) BD ( 2) C 8 - C 9 ( 52.73%) 0.7261* C 8 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0012 0.0013 0.0003 -0.1722 0.0029 0.2455 -0.0040 0.9537 -0.0128 -0.0054 -0.0158 0.0066 0.0008 -0.0087 ( 47.27%) 0.6876* C 9 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0001 -0.0044 0.0038 0.0007 -0.1806 0.0024 0.2321 -0.0010 0.9555 -0.0053 0.0021 0.0161 0.0123 -0.0063 0.0013 21. (1.98171) BD ( 1) C 8 - H 11 ( 62.21%) 0.7887* C 8 s( 30.13%)p 2.32( 69.82%)d 0.00( 0.05%) 0.0003 -0.5488 -0.0129 0.0006 -0.4890 0.0086 0.6292 -0.0106 -0.2510 0.0045 0.0165 -0.0071 0.0092 0.0043 0.0089 ( 37.79%) 0.6147* H 11 s(100.00%) -1.0000 -0.0013 22. (1.98044) BD ( 1) C 9 - H 10 ( 62.76%) 0.7922* C 9 s( 29.64%)p 2.37( 70.31%)d 0.00( 0.05%) 0.0003 -0.5443 -0.0130 0.0016 0.3316 -0.0117 0.7599 -0.0117 -0.1243 0.0032 -0.0145 0.0023 0.0059 0.0119 0.0114 ( 37.24%) 0.6102* H 10 s(100.00%) -1.0000 -0.0020 23. (1.98895) BD ( 1) O 14 - H 15 ( 74.87%) 0.8653* O 14 s( 20.85%)p 3.79( 79.05%)d 0.00( 0.10%) -0.0002 0.4565 -0.0119 0.0017 0.4379 -0.0158 0.7468 0.0289 -0.1993 -0.0125 0.0259 -0.0041 -0.0046 0.0040 -0.0167 ( 25.13%) 0.5013* H 15 s(100.00%) 1.0000 -0.0048 24. (1.99940) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99973) CR ( 1) O 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99932) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0003 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.99881) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0000 0.0001 0.0000 -0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. (1.99873) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. (1.99901) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. (1.99911) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. (1.99909) CR ( 1) C 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. (1.99906) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33. (1.99977) CR ( 1) O 14 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34. (1.99979) CR ( 1) O 16 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35. (1.95767) LP ( 1) O 2 s( 37.31%)p 1.68( 62.62%)d 0.00( 0.06%) -0.0001 0.6108 0.0028 -0.0007 -0.7607 0.0036 -0.1367 -0.0009 -0.1697 -0.0006 -0.0066 -0.0105 0.0026 -0.0192 0.0107 36. (1.79507) LP ( 2) O 2 s( 0.30%)p99.99( 99.59%)d 0.35( 0.11%) 0.0001 0.0552 -0.0003 0.0001 0.0545 -0.0007 0.7534 -0.0013 -0.6522 0.0009 0.0236 -0.0212 0.0056 0.0019 -0.0046 37. (1.97755) LP ( 1) O 14 s( 44.52%)p 1.24( 55.42%)d 0.00( 0.06%) -0.0001 0.6672 0.0049 -0.0007 -0.7306 0.0054 -0.0168 0.0012 -0.1416 -0.0004 -0.0010 -0.0064 -0.0042 -0.0221 0.0066 38. (1.87241) LP ( 2) O 14 s( 0.07%)p99.99( 99.81%)d 1.54( 0.11%) 0.0000 0.0271 0.0014 0.0002 -0.1629 0.0030 0.3271 -0.0037 0.9298 -0.0104 0.0107 0.0302 0.0022 -0.0059 0.0084 39. (1.97831) LP ( 1) O 16 s( 58.17%)p 0.72( 41.79%)d 0.00( 0.05%) -0.0005 0.7626 0.0080 -0.0001 -0.1706 0.0014 -0.4824 -0.0012 -0.3950 -0.0005 -0.0072 -0.0055 -0.0183 0.0082 -0.0010 40. (1.83981) LP ( 2) O 16 s( 0.00%)p 1.00( 99.73%)d 0.00( 0.26%) -0.0001 0.0053 0.0005 -0.0001 0.9637 0.0083 -0.1678 -0.0021 -0.2009 -0.0010 0.0343 0.0275 -0.0129 0.0204 -0.0112 41. (0.00189) RY*( 1) C 1 s( 16.19%)p 3.46( 55.96%)d 1.72( 27.85%) 0.0000 0.0126 0.3911 -0.0939 -0.0301 0.1756 -0.0269 0.4458 -0.0373 0.5718 0.2917 0.3926 -0.1348 0.0994 -0.1062 42. (0.00138) RY*( 2) C 1 s( 0.42%)p99.99( 81.48%)d42.87( 18.10%) 0.0000 -0.0179 0.0492 0.0385 -0.0161 -0.8937 0.0171 0.0220 0.0299 -0.1192 0.2744 0.3104 0.0210 -0.0589 -0.0738 43. (0.00132) RY*( 3) C 1 s( 0.25%)p 6.56( 1.62%)d99.99( 98.13%) 0.0000 -0.0011 0.0491 -0.0077 -0.0016 -0.1048 0.0153 0.0623 -0.0111 -0.0318 -0.1623 0.1189 -0.1751 0.5149 0.8031 44. (0.00046) RY*( 4) C 1 s( 9.62%)p 4.95( 47.61%)d 4.45( 42.78%) 0.0000 -0.0009 0.3081 0.0355 -0.0087 -0.3462 -0.0116 -0.1127 -0.0114 0.5859 -0.3709 -0.5025 0.1009 -0.1440 0.0822 45. (0.00017) RY*( 5) C 1 s( 9.78%)p 7.62( 74.54%)d 1.60( 15.68%) 0.0000 0.0030 0.3123 0.0161 0.0012 -0.0382 -0.0071 0.7387 -0.0063 -0.4452 -0.0702 -0.3432 0.1058 -0.1420 0.0519 46. (0.00010) RY*( 6) C 1 s( 42.19%)p 0.57( 23.86%)d 0.80( 33.95%) 0.0000 0.0007 0.6494 -0.0143 -0.0013 0.1738 0.0095 -0.4001 0.0154 -0.2190 0.0865 0.2449 0.3305 -0.3106 0.2576 47. (0.00001) RY*( 7) C 1 s( 21.56%)p 0.47( 10.07%)d 3.17( 68.36%) 48. (0.00001) RY*( 8) C 1 s( 1.84%)p 1.24( 2.28%)d52.19( 95.88%) 49. (0.00000) RY*( 9) C 1 s( 97.28%)p 0.00( 0.36%)d 0.02( 2.36%) 50. (0.00001) RY*(10) C 1 s( 0.78%)p 3.57( 2.78%)d99.99( 96.44%) 51. (0.00227) RY*( 1) O 2 s( 10.77%)p 7.83( 84.38%)d 0.45( 4.84%) 0.0000 0.0079 0.3219 -0.0637 0.0030 0.6313 0.0040 0.6130 0.0034 -0.2637 0.1048 0.1163 -0.0747 0.0430 -0.1285 52. (0.00203) RY*( 2) O 2 s( 22.98%)p 3.09( 71.09%)d 0.26( 5.93%) 0.0000 0.0084 0.4747 -0.0662 0.0026 0.4170 0.0055 -0.5144 0.0042 0.5218 0.0122 0.1187 -0.1467 0.1533 0.0007 53. (0.00153) RY*( 3) O 2 s( 61.34%)p 0.55( 34.03%)d 0.08( 4.63%) 0.0000 -0.0013 0.7751 0.1127 -0.0023 -0.4790 0.0052 -0.0233 0.0051 -0.3321 -0.1328 -0.1292 -0.0489 0.0673 -0.0709 54. (0.00049) RY*( 4) O 2 s( 0.47%)p99.99( 73.62%)d55.25( 25.91%) 0.0000 -0.0010 0.0423 0.0538 -0.0023 -0.1835 -0.0001 0.5380 0.0021 0.6427 -0.2564 -0.3574 -0.0599 0.2487 0.0105 55. (0.00019) RY*( 5) O 2 s( 0.46%)p 9.22( 4.24%)d99.99( 95.30%) 0.0000 -0.0020 -0.0143 0.0663 -0.0026 0.0735 -0.0004 -0.0100 -0.0022 -0.1921 0.0505 -0.0343 0.0228 0.5342 0.8145 56. (0.00004) RY*( 6) O 2 s( 10.35%)p 2.49( 25.78%)d 6.17( 63.87%) 57. (0.00005) RY*( 7) O 2 s( 57.93%)p 0.07( 4.15%)d 0.65( 37.92%) 58. (0.00001) RY*( 8) O 2 s( 4.52%)p 0.21( 0.94%)d20.93( 94.55%) 59. (0.00002) RY*( 9) O 2 s( 31.02%)p 0.04( 1.32%)d 2.18( 67.66%) 60. (0.00002) RY*(10) O 2 s( 0.17%)p 4.35( 0.73%)d99.99( 99.10%) 61. (0.01635) RY*( 1) C 3 s( 16.57%)p 5.02( 83.17%)d 0.02( 0.26%) 0.0000 0.0534 0.3951 -0.0819 -0.0258 0.3824 -0.0290 0.6832 -0.0313 0.4649 0.0361 -0.0085 0.0313 0.0135 -0.0068 62. (0.00927) RY*( 2) C 3 s( 0.61%)p99.99( 69.24%)d49.25( 30.15%) 0.0000 0.0281 0.0723 -0.0104 -0.0507 0.7282 0.0144 -0.3784 0.0251 -0.1249 0.3402 0.3146 -0.1875 0.2119 -0.0816 63. (0.00339) RY*( 3) C 3 s( 0.03%)p99.99( 42.15%)d99.99( 57.83%) 0.0000 0.0034 0.0151 -0.0068 0.0097 0.0567 -0.0406 -0.3944 0.0347 0.5096 -0.0821 -0.2281 0.1884 0.2790 0.6373 64. (0.00302) RY*( 4) C 3 s( 3.19%)p 9.03( 28.83%)d21.30( 67.97%) 0.0000 0.0037 0.1717 -0.0491 0.0084 0.1716 -0.0098 -0.3911 -0.0119 0.3251 -0.5924 -0.0104 0.0238 -0.3426 -0.4590 65. (0.00203) RY*( 5) C 3 s( 34.73%)p 0.25( 8.74%)d 1.63( 56.53%) 0.0000 -0.0110 0.5850 0.0703 -0.0227 -0.2043 -0.0264 -0.0876 -0.0294 -0.1895 -0.1293 -0.3045 -0.2637 0.5877 -0.2023 66. (0.00195) RY*( 6) C 3 s( 11.07%)p 3.60( 39.82%)d 4.43( 49.10%) 0.0000 -0.0113 0.2867 0.1685 -0.0244 -0.4699 -0.0050 -0.1540 0.0130 0.3910 0.3128 0.6176 -0.0704 -0.0349 -0.0743 67. (0.00052) RY*( 7) C 3 s( 36.24%)p 0.54( 19.56%)d 1.22( 44.20%) 0.0000 -0.0075 0.5878 0.1298 -0.0190 0.0703 0.0097 -0.0680 0.0012 -0.4308 -0.0691 0.0961 0.3216 -0.4108 0.3948 68. (0.00026) RY*( 8) C 3 s( 40.37%)p 0.09( 3.50%)d 1.39( 56.12%) 0.0000 0.0104 0.0204 0.6350 -0.0082 0.0610 0.0080 -0.0878 -0.0079 0.1530 0.3883 -0.5041 -0.1846 -0.3336 -0.1046 69. (0.00014) RY*( 9) C 3 s( 48.81%)p 0.11( 5.26%)d 0.94( 45.94%) 0.0000 0.0145 -0.1788 0.6752 -0.0015 0.1195 -0.0097 0.1883 0.0013 -0.0523 -0.4935 0.3316 -0.1865 0.1928 0.1843 70. (0.00001) RY*(10) C 3 s( 8.51%)p 0.02( 0.20%)d10.73( 91.29%) 71. (0.00556) RY*( 1) C 4 s( 0.13%)p99.99( 95.03%)d36.25( 4.84%) 0.0000 0.0040 0.0321 0.0171 -0.0247 -0.9543 -0.0092 0.0789 0.0009 -0.1806 -0.0401 -0.0197 -0.0319 -0.2098 0.0365 72. (0.00365) RY*( 2) C 4 s( 0.01%)p99.99( 98.60%)d99.99( 1.39%) 0.0000 -0.0066 0.0087 -0.0036 -0.0055 -0.0375 0.0159 -0.9769 -0.0039 -0.1732 0.0970 -0.0009 -0.0066 -0.0661 -0.0103 73. (0.00151) RY*( 3) C 4 s( 0.00%)p 1.00( 95.16%)d 0.05( 4.83%) 0.0000 -0.0032 0.0040 0.0046 0.0067 0.1723 -0.0085 0.1467 0.0056 -0.9488 -0.0732 0.1467 -0.0834 0.1102 0.0484 74. (0.00091) RY*( 4) C 4 s( 94.02%)p 0.00( 0.21%)d 0.06( 5.76%) 0.0000 0.0019 0.9689 0.0373 0.0151 0.0310 -0.0001 -0.0075 -0.0050 0.0293 -0.0855 -0.0602 -0.2130 0.0360 0.0067 75. (0.00058) RY*( 5) C 4 s( 3.20%)p 0.37( 1.18%)d29.85( 95.61%) 0.0000 0.0006 0.1790 -0.0026 0.0042 0.0400 -0.0041 0.0157 -0.0099 -0.0992 -0.1697 -0.0049 0.8218 -0.2333 -0.4445 76. (0.00028) RY*( 6) C 4 s( 0.34%)p12.80( 4.38%)d99.99( 95.28%) 0.0000 0.0027 -0.0227 0.0538 -0.0003 -0.0931 0.0189 -0.1185 -0.0078 0.1437 -0.6916 0.5328 0.1115 0.3592 0.2218 77. (0.00021) RY*( 7) C 4 s( 1.76%)p 0.40( 0.70%)d55.36( 97.54%) 0.0000 0.0019 0.1327 -0.0016 0.0071 0.0256 -0.0103 0.0562 -0.0097 0.0542 0.5268 0.7246 0.1607 -0.2677 0.2745 78. (0.00007) RY*( 8) C 4 s( 59.16%)p 0.01( 0.39%)d 0.68( 40.45%) 79. (0.00008) RY*( 9) C 4 s( 1.23%)p 3.51( 4.32%)d76.70( 94.45%) 80. (0.00003) RY*(10) C 4 s( 40.14%)p 0.00( 0.15%)d 1.49( 59.71%) 81. (0.00724) RY*( 1) C 5 s( 2.68%)p35.65( 95.61%)d 0.64( 1.71%) 0.0000 0.0321 0.1551 -0.0416 -0.0151 0.9299 0.0136 -0.2145 -0.0127 0.2118 -0.1206 0.0276 -0.0028 0.0396 -0.0158 82. (0.00342) RY*( 2) C 5 s( 5.96%)p13.53( 80.67%)d 2.24( 13.36%) 0.0000 -0.0215 0.2425 -0.0189 -0.0037 0.2430 0.0092 0.8434 -0.0143 -0.1896 0.3245 -0.0421 -0.0963 -0.0221 0.1296 83. (0.00226) RY*( 3) C 5 s( 0.06%)p99.99( 8.21%)d99.99( 91.73%) 0.0000 0.0048 -0.0151 0.0184 0.0018 -0.0725 -0.0075 -0.1027 -0.0123 0.2571 0.1693 0.4482 -0.6225 0.2090 0.5065 84. (0.00152) RY*( 4) C 5 s( 46.42%)p 0.08( 3.82%)d 1.07( 49.75%) 0.0000 0.0031 0.6813 -0.0097 -0.0238 -0.1674 0.0101 -0.0968 -0.0101 0.0095 0.0120 0.0358 0.2288 0.6638 -0.0561 85. (0.00087) RY*( 5) C 5 s( 0.22%)p27.04( 5.93%)d99.99( 93.85%) 0.0000 0.0027 0.0261 0.0388 0.0010 -0.0513 0.0017 0.0089 -0.0080 0.2377 -0.0947 -0.8261 -0.4687 0.1657 -0.0088 86. (0.00058) RY*( 6) C 5 s( 13.47%)p 1.09( 14.67%)d 5.33( 71.86%) 0.0000 0.0211 0.3505 -0.1069 -0.0138 -0.0448 0.0347 -0.3766 -0.0145 0.0354 0.6763 -0.1958 0.0755 -0.4454 0.1373 87. (0.00043) RY*( 7) C 5 s( 2.04%)p40.15( 81.88%)d 7.89( 16.08%) 0.0000 -0.0065 0.1356 -0.0443 0.0107 0.0956 -0.0095 -0.2547 -0.0092 -0.8628 -0.1409 -0.0278 -0.3739 -0.0055 0.0198 88. (0.00017) RY*( 8) C 5 s( 30.60%)p 0.27( 8.31%)d 2.00( 61.09%) 0.0000 -0.0083 0.5456 -0.0906 0.0144 -0.1652 -0.0114 0.1164 0.0071 0.2047 -0.5200 0.1492 -0.1955 -0.5250 -0.0662 89. (0.00008) RY*( 9) C 5 s( 81.65%)p 0.01( 0.54%)d 0.22( 17.81%) 90. (0.00001) RY*(10) C 5 s( 17.05%)p 0.03( 0.52%)d 4.84( 82.43%) 91. (0.00420) RY*( 1) C 6 s( 0.06%)p99.99( 94.88%)d82.77( 5.06%) 0.0000 -0.0088 -0.0103 0.0207 0.0265 0.0168 0.0214 0.9316 -0.0026 -0.2818 -0.1279 0.0568 0.0419 0.1683 0.0308 92. (0.00303) RY*( 2) C 6 s( 0.27%)p99.99( 97.00%)d10.09( 2.73%) 0.0000 -0.0132 0.0501 0.0046 -0.0279 0.9621 0.0123 0.0131 -0.0083 0.2078 -0.0095 0.0192 0.0514 0.1547 0.0163 93. (0.00060) RY*( 3) C 6 s( 0.06%)p99.99( 35.58%)d99.99( 64.37%) 0.0000 0.0002 0.0237 -0.0029 0.0010 -0.1218 -0.0013 0.1731 -0.0017 0.5576 0.2526 0.5806 -0.3259 -0.0010 0.3696 94. (0.00051) RY*( 4) C 6 s( 7.48%)p 7.20( 53.84%)d 5.18( 38.69%) 0.0000 0.0010 0.2718 0.0296 -0.0004 -0.1635 -0.0034 0.2212 0.0095 0.6801 -0.1241 -0.5649 0.0152 0.0765 -0.2151 95. (0.00041) RY*( 5) C 6 s( 86.52%)p 0.06( 5.52%)d 0.09( 7.96%) 0.0000 0.0018 0.9194 0.1408 0.0027 0.0033 -0.0189 -0.0322 0.0023 -0.2319 0.2617 0.1011 0.0273 -0.0107 -0.0057 96. (0.00009) RY*( 6) C 6 s( 4.01%)p 0.16( 0.66%)d23.77( 95.33%) 97. (0.00005) RY*( 7) C 6 s( 59.00%)p 0.02( 1.26%)d 0.67( 39.74%) 98. (0.00002) RY*( 8) C 6 s( 0.12%)p38.18( 4.58%)d99.99( 95.30%) 99. (0.00003) RY*( 9) C 6 s( 12.65%)p 0.45( 5.74%)d 6.45( 81.61%) 100. (0.00001) RY*(10) C 6 s( 29.88%)p 0.04( 1.07%)d 2.31( 69.05%) 101. (0.00480) RY*( 1) C 7 s( 0.64%)p99.99( 92.04%)d11.44( 7.32%) 0.0000 -0.0129 0.0751 0.0243 0.0319 0.9293 0.0034 0.2116 0.0047 0.1048 -0.0751 -0.0346 -0.0691 -0.2451 0.0390 102. (0.00291) RY*( 2) C 7 s( 0.13%)p99.99( 98.51%)d10.43( 1.36%) 0.0000 -0.0005 0.0359 -0.0031 -0.0051 0.1684 0.0382 -0.9323 -0.0117 0.2932 -0.1129 0.0254 -0.0059 0.0037 0.0113 103. (0.00078) RY*( 3) C 7 s( 0.02%)p99.99( 3.67%)d99.99( 96.30%) 0.0000 -0.0002 0.0137 0.0069 -0.0023 0.0310 0.0034 -0.0602 0.0102 -0.1790 0.2020 0.1039 -0.8076 0.2183 0.4599 104. (0.00039) RY*( 4) C 7 s( 0.02%)p99.99( 86.23%)d99.99( 13.75%) 0.0000 -0.0003 0.0135 0.0058 0.0008 0.1564 -0.0013 -0.2481 -0.0064 -0.8811 0.0415 0.2734 0.2187 -0.1108 -0.0296 105. (0.00025) RY*( 5) C 7 s( 96.57%)p 0.00( 0.27%)d 0.03( 3.16%) 0.0000 0.0021 0.9775 0.1012 -0.0201 -0.0453 0.0004 0.0131 -0.0047 0.0048 0.1377 -0.0202 0.0412 0.0895 -0.0501 106. (0.00010) RY*( 6) C 7 s( 1.51%)p 0.98( 1.47%)d64.20( 97.02%) 107. (0.00005) RY*( 7) C 7 s( 54.40%)p 0.01( 0.32%)d 0.83( 45.28%) 108. (0.00002) RY*( 8) C 7 s( 7.55%)p 0.99( 7.47%)d11.25( 84.98%) 109. (0.00000) RY*( 9) C 7 s( 2.01%)p 4.84( 9.71%)d43.95( 88.28%) 110. (0.00001) RY*(10) C 7 s( 37.18%)p 0.01( 0.44%)d 1.68( 62.38%) 111. (0.00466) RY*( 1) C 8 s( 0.34%)p99.99( 92.14%)d21.99( 7.51%) 0.0000 -0.0128 0.0547 0.0162 0.0178 0.5735 -0.0237 -0.7130 0.0082 0.2884 0.2488 -0.0609 0.0705 0.0674 0.0015 112. (0.00282) RY*( 2) C 8 s( 0.15%)p99.99( 98.49%)d 9.01( 1.36%) 0.0000 0.0001 0.0386 0.0048 -0.0332 0.7715 -0.0247 0.6229 0.0005 -0.0006 -0.0315 0.0238 0.0243 0.1071 0.0000 113. (0.00059) RY*( 3) C 8 s( 0.01%)p 1.00( 86.68%)d 0.15( 13.31%) 0.0000 -0.0003 0.0045 0.0060 0.0002 0.1770 -0.0018 -0.2188 -0.0055 -0.8875 0.0946 0.3179 -0.0502 -0.0413 0.1376 114. (0.00054) RY*( 4) C 8 s( 0.06%)p87.26( 4.84%)d99.99( 95.10%) 0.0000 0.0000 0.0235 -0.0014 -0.0021 -0.0393 0.0028 0.0514 0.0097 0.2100 0.0722 0.7046 0.5993 -0.2942 -0.0602 115. (0.00021) RY*( 5) C 8 s( 97.48%)p 0.00( 0.29%)d 0.02( 2.23%) 0.0000 0.0023 0.9857 0.0574 -0.0087 -0.0464 0.0168 -0.0156 -0.0075 -0.0073 -0.1430 0.0176 -0.0264 0.0280 0.0096 116. (0.00010) RY*( 6) C 8 s( 1.01%)p 1.33( 1.35%)d96.43( 97.64%) 0.0000 0.0000 0.0714 -0.0709 -0.0219 0.0834 -0.0154 0.0761 0.0002 0.0015 0.2652 -0.2198 -0.2197 -0.8997 -0.0004 117. (0.00005) RY*( 7) C 8 s( 49.81%)p 0.01( 0.53%)d 1.00( 49.66%) 118. (0.00000) RY*( 8) C 8 s( 3.60%)p 2.03( 7.32%)d24.74( 89.08%) 119. (0.00001) RY*( 9) C 8 s( 12.19%)p 0.59( 7.19%)d 6.61( 80.62%) 120. (0.00001) RY*(10) C 8 s( 35.38%)p 0.04( 1.31%)d 1.79( 63.30%) 121. (0.00512) RY*( 1) C 9 s( 0.10%)p99.99( 94.12%)d57.58( 5.78%) 0.0000 -0.0109 0.0264 0.0138 -0.0132 -0.4791 -0.0278 -0.8382 0.0052 0.0902 -0.1692 0.0511 0.0195 0.1608 0.0175 122. (0.00303) RY*( 2) C 9 s( 0.35%)p99.99( 98.04%)d 4.68( 1.62%) 0.0000 -0.0093 0.0577 0.0067 -0.0291 0.8188 0.0087 -0.4120 -0.0085 0.3731 -0.1121 0.0125 -0.0137 -0.0513 0.0256 123. (0.00077) RY*( 3) C 9 s( 0.29%)p24.53( 7.10%)d99.99( 92.61%) 0.0000 0.0009 0.0536 -0.0050 -0.0006 -0.0703 0.0029 0.0860 0.0117 0.2419 -0.2507 -0.7833 0.2934 0.0875 -0.3949 124. (0.00050) RY*( 4) C 9 s( 0.48%)p99.99( 85.75%)d28.47( 13.77%) 0.0000 0.0024 0.0656 0.0229 0.0025 -0.2626 -0.0038 0.2544 -0.0010 0.8507 0.0513 0.3318 0.1493 -0.0210 0.0474 125. (0.00033) RY*( 5) C 9 s( 94.87%)p 0.01( 0.76%)d 0.05( 4.37%) 0.0000 0.0028 0.9673 0.1142 0.0133 -0.0416 0.0155 -0.0024 -0.0053 -0.0733 0.0575 -0.0317 -0.0759 -0.1822 0.0213 126. (0.00010) RY*( 6) C 9 s( 1.05%)p 1.67( 1.76%)d92.19( 97.19%) 0.0000 -0.0033 0.0838 0.0592 -0.0209 0.0964 0.0115 -0.0875 -0.0076 -0.0032 0.7425 -0.0444 0.2488 0.5895 -0.0955 127. (0.00005) RY*( 7) C 9 s( 48.90%)p 0.00( 0.17%)d 1.04( 50.92%) 128. (0.00004) RY*( 8) C 9 s( 7.00%)p 0.71( 4.94%)d12.58( 88.05%) 129. (0.00001) RY*( 9) C 9 s( 2.33%)p 2.87( 6.69%)d38.98( 90.98%) 130. (0.00001) RY*(10) C 9 s( 44.65%)p 0.02( 0.81%)d 1.22( 54.53%) 131. (0.00115) RY*( 1) H 10 s(100.00%) -0.0020 1.0000 132. (0.00076) RY*( 1) H 11 s(100.00%) -0.0013 1.0000 133. (0.00080) RY*( 1) H 12 s(100.00%) -0.0013 1.0000 134. (0.00108) RY*( 1) H 13 s(100.00%) -0.0016 1.0000 135. (0.00141) RY*( 1) O 14 s( 7.58%)p10.52( 79.67%)d 1.68( 12.75%) 0.0000 0.0019 0.2752 -0.0033 -0.0005 0.7498 0.0066 0.4500 -0.0030 0.1789 -0.0701 0.1199 0.0531 0.3228 0.0346 136. (0.00125) RY*( 2) O 14 s( 0.69%)p99.99( 87.75%)d16.77( 11.56%) 0.0000 -0.0006 0.0828 0.0055 0.0016 0.2991 -0.0004 -0.2024 -0.0051 -0.8643 -0.1123 -0.1110 0.2326 -0.0053 -0.1911 137. (0.00015) RY*( 3) O 14 s( 69.61%)p 0.40( 27.64%)d 0.04( 2.75%) 0.0000 -0.0066 0.7556 0.3537 0.0001 -0.3901 -0.0049 0.3114 -0.0003 -0.1651 -0.0631 0.0540 -0.1019 -0.0971 0.0284 138. (0.00008) RY*( 4) O 14 s( 23.21%)p 2.93( 68.06%)d 0.38( 8.73%) 139. (0.00005) RY*( 5) O 14 s( 13.46%)p 0.37( 4.95%)d 6.06( 81.59%) 140. (0.00003) RY*( 6) O 14 s( 44.78%)p 0.26( 11.52%)d 0.98( 43.70%) 141. (0.00001) RY*( 7) O 14 s( 11.92%)p 0.83( 9.95%)d 6.55( 78.13%) 142. (0.00002) RY*( 8) O 14 s( 0.23%)p23.95( 5.46%)d99.99( 94.31%) 143. (0.00001) RY*( 9) O 14 s( 16.96%)p 0.12( 2.11%)d 4.77( 80.93%) 144. (0.00001) RY*(10) O 14 s( 11.60%)p 0.28( 3.19%)d 7.34( 85.21%) 145. (0.00139) RY*( 1) H 15 s(100.00%) 0.0048 1.0000 146. (0.00174) RY*( 1) O 16 s( 0.37%)p99.99( 98.37%)d 3.38( 1.26%) 0.0000 -0.0044 0.0537 0.0286 -0.0132 0.9332 0.0003 -0.1786 -0.0011 -0.2844 0.0906 0.0603 0.0058 -0.0263 0.0002 147. (0.00078) RY*( 2) O 16 s( 44.52%)p 1.17( 52.13%)d 0.08( 3.35%) 0.0000 0.0040 0.6670 0.0158 -0.0029 0.1349 0.0078 -0.1291 0.0120 0.6973 0.0240 0.1694 -0.0538 -0.0370 -0.0050 148. (0.00065) RY*( 3) O 16 s( 30.62%)p 2.19( 66.94%)d 0.08( 2.45%) 0.0000 0.0050 0.5532 0.0092 0.0056 -0.0130 0.0121 0.7221 0.0033 -0.3842 0.0576 -0.0854 -0.0677 -0.0873 0.0406 149. (0.00021) RY*( 4) O 16 s( 20.71%)p 0.29( 6.07%)d 3.54( 73.22%) 0.0000 -0.0204 0.0967 0.4442 -0.0016 -0.1313 -0.0395 -0.1504 -0.0334 -0.1348 0.1091 0.2004 0.6239 -0.5191 0.1461 150. (0.00009) RY*( 5) O 16 s( 32.40%)p 1.44( 46.71%)d 0.64( 20.89%) 151. (0.00005) RY*( 6) O 16 s( 9.59%)p 1.18( 11.27%)d 8.25( 79.14%) 152. (0.00001) RY*( 7) O 16 s( 1.45%)p 2.18( 3.16%)d65.92( 95.39%) 153. (0.00001) RY*( 8) O 16 s( 56.46%)p 0.27( 15.01%)d 0.51( 28.53%) 154. (0.00001) RY*( 9) O 16 s( 3.12%)p 0.11( 0.35%)d30.94( 96.53%) 155. (0.00001) RY*(10) O 16 s( 0.80%)p 1.24( 0.99%)d99.99( 98.20%) 156. (0.00133) RY*( 1) H 17 s(100.00%) -0.0030 1.0000 157. (0.00070) RY*( 1) H 18 s(100.00%) -0.0012 1.0000 158. (0.00190) RY*( 1) H 19 s(100.00%) -0.0047 1.0000 159. (0.01478) BD*( 1) C 1 - O 2 ( 68.53%) 0.8278* C 1 s( 20.22%)p 3.93( 79.52%)d 0.01( 0.26%) 0.0002 0.4483 -0.0346 -0.0021 -0.1298 -0.0322 -0.5506 -0.0234 -0.6875 -0.0307 0.0083 0.0101 0.0430 -0.0157 0.0195 ( 31.47%) -0.5610* O 2 s( 29.14%)p 2.43( 70.80%)d 0.00( 0.06%) -0.0002 0.5397 -0.0083 0.0016 0.1989 -0.0149 0.5035 0.0048 0.6439 0.0042 0.0092 0.0158 0.0167 0.0035 0.0034 160. (0.01462) BD*( 1) C 1 - H 17 ( 39.15%) 0.6257* C 1 s( 26.43%)p 2.78( 73.50%)d 0.00( 0.07%) -0.0001 -0.5139 -0.0120 -0.0004 -0.5737 0.0099 0.3680 -0.0102 -0.5196 -0.0127 0.0133 -0.0178 0.0139 -0.0070 -0.0010 ( 60.85%) -0.7800* H 17 s(100.00%) -1.0000 -0.0030 161. (0.00825) BD*( 1) C 1 - H 18 ( 38.54%) 0.6208* C 1 s( 26.09%)p 2.83( 73.84%)d 0.00( 0.07%) -0.0001 0.5107 -0.0028 -0.0001 -0.7554 0.0107 0.0961 -0.0045 0.3979 -0.0075 -0.0045 -0.0186 0.0000 0.0180 -0.0053 ( 61.46%) -0.7840* H 18 s(100.00%) 1.0000 0.0012 162. (0.01971) BD*( 1) C 1 - H 19 ( 38.43%) 0.6199* C 1 s( 27.36%)p 2.65( 72.57%)d 0.00( 0.07%) -0.0001 -0.5230 -0.0083 -0.0006 -0.2854 0.0090 -0.7412 -0.0019 0.3077 -0.0083 -0.0126 0.0054 0.0150 0.0135 0.0098 ( 61.57%) -0.7847* H 19 s(100.00%) -1.0000 -0.0047 163. (0.10527) BD*( 1) O 2 - C 3 ( 31.12%) 0.5578* O 2 s( 33.22%)p 2.01( 66.72%)d 0.00( 0.06%) 0.0001 -0.5764 0.0022 0.0012 -0.6147 0.0017 0.3990 0.0049 0.3607 0.0078 0.0135 0.0090 -0.0046 -0.0156 0.0094 ( 68.88%) -0.8299* C 3 s( 27.85%)p 2.58( 71.89%)d 0.01( 0.26%) 0.0001 -0.5275 0.0125 0.0079 0.6185 0.0494 -0.4323 -0.0035 -0.3835 -0.0032 0.0352 0.0305 -0.0191 -0.0053 0.0060 164. (0.07499) BD*( 1) C 3 - C 4 ( 53.26%) 0.7298* C 3 s( 38.56%)p 1.59( 61.38%)d 0.00( 0.06%) 0.0001 0.6199 0.0355 0.0058 0.7466 -0.0100 0.1944 -0.0126 0.1344 -0.0122 0.0137 0.0111 -0.0038 0.0152 -0.0074 ( 46.74%) -0.6837* C 4 s( 29.96%)p 2.34( 70.00%)d 0.00( 0.04%) -0.0002 0.5473 0.0105 -0.0020 -0.8137 0.0209 -0.1481 -0.0018 -0.1244 -0.0015 0.0060 0.0060 -0.0016 0.0160 -0.0100 165. (0.03512) BD*( 1) C 3 - O 16 ( 65.96%) 0.8122* C 3 s( 30.54%)p 2.27( 69.34%)d 0.00( 0.11%) -0.0003 0.5514 -0.0374 -0.0038 -0.2142 -0.0307 -0.7637 -0.0291 -0.2466 -0.0421 0.0132 0.0085 0.0181 -0.0223 -0.0065 ( 34.04%) -0.5834* O 16 s( 38.46%)p 1.59( 61.16%)d 0.01( 0.37%) 0.0000 0.6200 -0.0140 -0.0001 0.1982 -0.0006 0.3644 -0.0067 0.6629 -0.0087 0.0171 0.0206 0.0482 -0.0191 0.0180 166. (0.20220) BD*( 2) C 3 - O 16 ( 67.84%) 0.8237* C 3 s( 2.91%)p33.29( 96.92%)d 0.06( 0.17%) 0.0001 -0.1696 0.0184 0.0024 0.0955 0.0077 -0.4340 0.0361 0.8775 -0.0171 -0.0010 -0.0109 -0.0140 -0.0152 -0.0343 ( 32.16%) -0.5671* O 16 s( 3.34%)p28.87( 96.32%)d 0.10( 0.34%) 0.0000 -0.1826 0.0061 -0.0002 -0.0090 0.0013 -0.7762 0.0079 0.6005 -0.0051 -0.0139 0.0088 -0.0038 0.0355 0.0435 167. (0.03323) BD*( 1) C 4 - C 5 ( 49.32%) 0.7023* C 4 s( 34.71%)p 1.88( 65.25%)d 0.00( 0.04%) 0.0001 -0.5891 0.0055 -0.0015 -0.2783 0.0076 -0.7483 -0.0111 0.1215 0.0094 -0.0105 0.0010 0.0059 0.0117 0.0100 ( 50.68%) -0.7119* C 5 s( 37.00%)p 1.70( 62.96%)d 0.00( 0.04%) 0.0002 -0.6082 -0.0059 -0.0022 0.3695 0.0074 0.6824 -0.0172 -0.1642 0.0090 -0.0149 0.0036 0.0045 0.0076 0.0078 168. (0.42029) BD*( 2) C 4 - C 5 ( 45.38%) 0.6736* C 4 s( 0.01%)p99.99( 99.96%)d 2.05( 0.02%) -0.0002 -0.0003 -0.0108 -0.0001 0.1866 -0.0039 -0.2245 -0.0007 -0.9562 -0.0032 -0.0016 -0.0105 -0.0098 0.0054 0.0010 ( 54.62%) -0.7391* C 5 s( 0.03%)p99.99( 99.93%)d 1.28( 0.04%) 0.0003 0.0167 -0.0068 -0.0005 0.1649 -0.0074 -0.3004 -0.0013 -0.9390 0.0068 -0.0034 0.0008 0.0168 -0.0056 -0.0096 169. (0.01905) BD*( 1) C 4 - C 9 ( 48.51%) 0.6965* C 4 s( 35.31%)p 1.83( 64.66%)d 0.00( 0.03%) 0.0004 -0.5941 0.0099 -0.0003 -0.4737 0.0060 0.6056 0.0193 -0.2346 -0.0057 0.0126 -0.0047 0.0072 0.0018 0.0085 ( 51.49%) -0.7176* C 9 s( 34.44%)p 1.90( 65.52%)d 0.00( 0.04%) -0.0002 -0.5868 0.0074 -0.0017 0.4933 0.0235 -0.5965 0.0062 0.2354 0.0022 0.0144 -0.0057 0.0081 0.0046 0.0092 170. (0.02539) BD*( 1) C 5 - C 6 ( 49.60%) 0.7042* C 5 s( 38.48%)p 1.60( 61.49%)d 0.00( 0.04%) 0.0001 -0.6202 -0.0077 -0.0006 -0.7611 0.0064 -0.1636 -0.0168 -0.0922 0.0048 -0.0072 -0.0032 -0.0016 -0.0148 0.0083 ( 50.40%) -0.7100* C 6 s( 34.29%)p 1.91( 65.66%)d 0.00( 0.05%) 0.0001 -0.5856 0.0046 -0.0028 0.7952 0.0150 0.0995 -0.0250 0.1160 0.0104 -0.0053 -0.0052 0.0005 -0.0162 0.0117 171. (0.02414) BD*( 1) C 5 - O 14 ( 67.05%) 0.8188* C 5 s( 24.33%)p 3.10( 75.46%)d 0.01( 0.21%) -0.0002 0.4926 -0.0252 -0.0054 -0.5057 -0.0303 0.6445 0.0251 -0.2859 -0.0152 -0.0351 0.0154 -0.0192 -0.0074 -0.0149 ( 32.95%) -0.5741* O 14 s( 34.52%)p 1.89( 65.40%)d 0.00( 0.07%) 0.0000 0.5876 0.0015 -0.0007 0.4966 0.0000 -0.5770 -0.0031 0.2729 0.0011 -0.0174 0.0111 -0.0088 0.0090 -0.0120 172. (0.01531) BD*( 1) C 6 - C 7 ( 49.38%) 0.7027* C 6 s( 36.32%)p 1.75( 63.65%)d 0.00( 0.04%) 0.0002 -0.6025 0.0112 -0.0002 -0.4788 -0.0328 0.5833 -0.0064 -0.2567 -0.0038 0.0121 -0.0055 0.0088 0.0059 0.0079 ( 50.62%) -0.7115* C 7 s( 34.85%)p 1.87( 65.11%)d 0.00( 0.04%) 0.0000 -0.5903 0.0096 -0.0004 0.4595 -0.0155 -0.6144 -0.0328 0.2473 0.0064 0.0149 -0.0071 0.0081 0.0014 0.0087 173. (0.35254) BD*( 2) C 6 - C 7 ( 46.26%) 0.6801* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0013 -0.0011 -0.0004 0.1731 -0.0016 -0.2730 0.0018 -0.9461 0.0098 -0.0028 0.0014 0.0158 -0.0052 -0.0082 ( 53.74%) -0.7331* C 7 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0039 -0.0009 -0.0001 0.1683 -0.0017 -0.2604 0.0030 -0.9504 0.0099 0.0064 0.0170 -0.0071 -0.0007 0.0096 174. (0.01247) BD*( 1) C 6 - H 13 ( 38.35%) 0.6193* C 6 s( 29.34%)p 2.41( 70.61%)d 0.00( 0.05%) 0.0003 -0.5416 -0.0121 0.0027 -0.3263 -0.0070 -0.7578 0.0153 0.1582 -0.0058 -0.0124 0.0023 0.0077 0.0131 0.0109 ( 61.65%) -0.7852* H 13 s(100.00%) -1.0000 -0.0016 175. (0.01536) BD*( 1) C 7 - C 8 ( 49.74%) 0.7053* C 7 s( 35.52%)p 1.81( 64.44%)d 0.00( 0.04%) 0.0000 -0.5959 0.0063 -0.0012 0.2938 -0.0238 0.7308 0.0248 -0.1507 -0.0108 -0.0129 0.0018 0.0055 0.0090 0.0103 ( 50.26%) -0.7089* C 8 s( 34.83%)p 1.87( 65.13%)d 0.00( 0.04%) 0.0000 -0.5901 0.0082 -0.0003 -0.3333 -0.0365 -0.7232 -0.0048 0.1253 -0.0051 -0.0100 0.0015 0.0063 0.0126 0.0101 176. (0.01185) BD*( 1) C 7 - H 12 ( 37.85%) 0.6152* C 7 s( 29.59%)p 2.38( 70.36%)d 0.00( 0.05%) 0.0003 -0.5438 -0.0125 0.0013 -0.8202 0.0155 -0.1360 0.0042 -0.1102 0.0017 -0.0068 -0.0052 -0.0005 -0.0180 0.0115 ( 62.15%) -0.7884* H 12 s(100.00%) -1.0000 -0.0013 177. (0.01472) BD*( 1) C 8 - C 9 ( 50.28%) 0.7091* C 8 s( 35.00%)p 1.86( 64.96%)d 0.00( 0.04%) 0.0000 0.5915 -0.0080 0.0006 -0.7862 -0.0130 -0.1378 -0.0336 -0.1057 0.0062 0.0024 0.0058 -0.0004 0.0162 -0.0106 ( 49.72%) -0.7051* C 9 s( 35.88%)p 1.79( 64.08%)d 0.00( 0.04%) -0.0001 0.5989 -0.0095 0.0004 0.7826 0.0174 0.1075 -0.0306 0.1246 0.0104 0.0071 0.0048 0.0006 0.0140 -0.0105 178. (0.32410) BD*( 2) C 8 - C 9 ( 47.27%) 0.6876* C 8 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0012 -0.0013 -0.0003 0.1722 -0.0029 -0.2455 0.0040 -0.9537 0.0128 0.0054 0.0158 -0.0066 -0.0008 0.0087 ( 52.73%) -0.7261* C 9 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0001 0.0044 -0.0038 -0.0007 0.1806 -0.0024 -0.2321 0.0010 -0.9555 0.0053 -0.0021 -0.0161 -0.0123 0.0063 -0.0013 179. (0.01192) BD*( 1) C 8 - H 11 ( 37.79%) 0.6147* C 8 s( 30.13%)p 2.32( 69.82%)d 0.00( 0.05%) -0.0003 0.5488 0.0129 -0.0006 0.4890 -0.0086 -0.6292 0.0106 0.2510 -0.0045 -0.0165 0.0071 -0.0092 -0.0043 -0.0089 ( 62.21%) -0.7887* H 11 s(100.00%) 1.0000 0.0013 180. (0.01227) BD*( 1) C 9 - H 10 ( 37.24%) 0.6102* C 9 s( 29.64%)p 2.37( 70.31%)d 0.00( 0.05%) -0.0003 0.5443 0.0130 -0.0016 -0.3316 0.0117 -0.7599 0.0117 0.1243 -0.0032 0.0145 -0.0023 -0.0059 -0.0119 -0.0114 ( 62.76%) -0.7922* H 10 s(100.00%) 1.0000 0.0020 181. (0.00824) BD*( 1) O 14 - H 15 ( 25.13%) 0.5013* O 14 s( 20.85%)p 3.79( 79.05%)d 0.00( 0.10%) 0.0002 -0.4565 0.0119 -0.0017 -0.4379 0.0158 -0.7468 -0.0289 0.1993 0.0125 -0.0259 0.0041 0.0046 -0.0040 0.0167 ( 74.87%) -0.8653* H 15 s(100.00%) -1.0000 0.0048 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 2 139.9 252.1 140.3 254.2 1.4 39.8 70.1 1.3 2. BD ( 1) C 1 - H 17 51.0 328.8 51.4 327.6 1.0 -- -- -- 3. BD ( 1) C 1 - H 18 61.7 172.0 62.5 173.0 1.1 -- -- -- 4. BD ( 1) C 1 - H 19 109.3 69.3 110.7 69.6 1.4 -- -- -- 5. BD ( 1) O 2 - C 3 117.3 324.2 116.7 326.6 2.3 64.1 146.9 2.8 6. BD ( 1) C 3 - C 4 79.9 13.0 80.8 13.9 1.3 98.9 190.7 2.6 7. BD ( 1) C 3 - O 16 127.3 251.2 109.2 252.8 18.2 32.0 61.1 21.7 8. BD ( 2) C 3 - O 16 127.3 251.2 154.5 104.5 74.9 127.8 89.4 77.0 9. BD ( 1) C 4 - C 5 100.6 65.9 99.2 70.4 4.6 78.5 240.5 5.4 10. BD ( 2) C 4 - C 5 100.6 65.9 16.8 129.0 92.8 159.9 297.6 88.0 11. BD ( 1) C 4 - C 9 73.2 309.0 72.9 306.8 2.1 106.8 131.2 2.1 12. BD ( 1) C 5 - C 6 82.3 8.7 83.6 13.4 4.8 98.8 185.2 3.6 13. BD ( 1) C 5 - O 14 109.5 129.9 109.3 128.7 1.2 -- -- -- 14. BD ( 1) C 6 - C 7 71.7 308.0 71.3 311.6 3.4 107.9 124.5 3.4 15. BD ( 2) C 6 - C 7 71.7 308.0 161.1 302.3 89.5 161.9 302.9 89.7 17. BD ( 1) C 7 - C 8 80.0 246.8 78.6 250.3 3.8 98.4 63.1 4.0 19. BD ( 1) C 8 - C 9 98.3 188.7 96.9 192.1 3.7 80.5 5.5 3.4 20. BD ( 2) C 8 - C 9 98.3 188.7 17.4 125.0 90.4 162.9 307.6 89.9 23. BD ( 1) O 14 - H 15 101.9 56.2 103.5 61.4 5.4 -- -- -- 35. LP ( 1) O 2 -- -- 102.5 190.3 -- -- -- -- 36. LP ( 2) O 2 -- -- 130.8 85.9 -- -- -- -- 37. LP ( 1) O 14 -- -- 101.1 181.2 -- -- -- -- 38. LP ( 2) O 14 -- -- 21.4 116.3 -- -- -- -- 39. LP ( 1) O 16 -- -- 127.7 250.7 -- -- -- -- 40. LP ( 2) O 16 -- -- 101.6 350.1 -- -- -- -- 163. BD*( 1) O 2 - C 3 117.3 324.2 116.7 326.6 2.3 64.1 146.9 2.8 166. BD*( 2) C 3 - O 16 127.3 251.2 154.5 104.5 74.9 127.8 89.4 77.0 168. BD*( 2) C 4 - C 5 100.6 65.9 16.8 129.0 92.8 159.9 297.6 88.0 173. BD*( 2) C 6 - C 7 71.7 308.0 161.1 302.3 89.5 161.9 302.9 89.7 178. BD*( 2) C 8 - C 9 98.3 188.7 17.4 125.0 90.4 162.9 307.6 89.9 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - O 2 / 62. RY*( 2) C 3 1.07 2.11 0.042 1. BD ( 1) C 1 - O 2 / 65. RY*( 5) C 3 0.59 2.82 0.036 1. BD ( 1) C 1 - O 2 /165. BD*( 1) C 3 - O 16 2.63 1.39 0.054 1. BD ( 1) C 1 - O 2 /166. BD*( 2) C 3 - O 16 1.08 0.89 0.029 3. BD ( 1) C 1 - H 18 / 51. RY*( 1) O 2 0.67 1.64 0.030 3. BD ( 1) C 1 - H 18 /163. BD*( 1) O 2 - C 3 3.23 0.91 0.049 4. BD ( 1) C 1 - H 19 /163. BD*( 1) O 2 - C 3 0.51 0.91 0.020 5. BD ( 1) O 2 - C 3 / 42. RY*( 2) C 1 1.23 1.86 0.043 5. BD ( 1) O 2 - C 3 /161. BD*( 1) C 1 - H 18 0.50 1.36 0.023 5. BD ( 1) O 2 - C 3 /169. BD*( 1) C 4 - C 9 0.67 1.47 0.028 6. BD ( 1) C 3 - C 4 / 81. RY*( 1) C 5 0.83 1.62 0.033 6. BD ( 1) C 3 - C 4 / 82. RY*( 2) C 5 0.64 1.82 0.031 6. BD ( 1) C 3 - C 4 /121. RY*( 1) C 9 1.58 1.93 0.050 6. BD ( 1) C 3 - C 4 /146. RY*( 1) O 16 1.30 1.88 0.044 6. BD ( 1) C 3 - C 4 /165. BD*( 1) C 3 - O 16 0.63 1.24 0.025 6. BD ( 1) C 3 - C 4 /167. BD*( 1) C 4 - C 5 1.82 1.21 0.042 6. BD ( 1) C 3 - C 4 /169. BD*( 1) C 4 - C 9 1.88 1.23 0.043 6. BD ( 1) C 3 - C 4 /170. BD*( 1) C 5 - C 6 2.70 1.21 0.051 6. BD ( 1) C 3 - C 4 /177. BD*( 1) C 8 - C 9 2.60 1.24 0.051 7. BD ( 1) C 3 - O 16 / 61. RY*( 1) C 3 1.30 1.81 0.043 7. BD ( 1) C 3 - O 16 /159. BD*( 1) C 1 - O 2 1.54 1.29 0.040 7. BD ( 1) C 3 - O 16 /164. BD*( 1) C 3 - C 4 1.04 1.42 0.035 7. BD ( 1) C 3 - O 16 /167. BD*( 1) C 4 - C 5 1.27 1.56 0.040 8. BD ( 2) C 3 - O 16 /159. BD*( 1) C 1 - O 2 0.70 0.70 0.020 8. BD ( 2) C 3 - O 16 /166. BD*( 2) C 3 - O 16 0.56 0.50 0.016 8. BD ( 2) C 3 - O 16 /167. BD*( 1) C 4 - C 5 0.61 0.97 0.022 8. BD ( 2) C 3 - O 16 /168. BD*( 2) C 4 - C 5 1.73 0.44 0.028 8. BD ( 2) C 3 - O 16 /169. BD*( 1) C 4 - C 9 0.92 0.99 0.027 9. BD ( 1) C 4 - C 5 / 91. RY*( 1) C 6 1.14 1.88 0.042 9. BD ( 1) C 4 - C 5 /121. RY*( 1) C 9 0.72 1.99 0.034 9. BD ( 1) C 4 - C 5 /122. RY*( 2) C 9 0.67 1.47 0.028 9. BD ( 1) C 4 - C 5 /135. RY*( 1) O 14 0.55 1.98 0.030 9. BD ( 1) C 4 - C 5 /164. BD*( 1) C 3 - C 4 1.54 1.13 0.038 9. BD ( 1) C 4 - C 5 /165. BD*( 1) C 3 - O 16 1.27 1.29 0.036 9. BD ( 1) C 4 - C 5 /169. BD*( 1) C 4 - C 9 3.53 1.28 0.060 9. BD ( 1) C 4 - C 5 /170. BD*( 1) C 5 - C 6 3.21 1.27 0.057 9. BD ( 1) C 4 - C 5 /174. BD*( 1) C 6 - H 13 1.95 1.16 0.043 9. BD ( 1) C 4 - C 5 /180. BD*( 1) C 9 - H 10 1.93 1.19 0.043 9. BD ( 1) C 4 - C 5 /181. BD*( 1) O 14 - H 15 1.95 1.11 0.042 10. BD ( 2) C 4 - C 5 / 94. RY*( 4) C 6 1.26 1.41 0.041 10. BD ( 2) C 4 - C 5 /123. RY*( 3) C 9 0.73 2.12 0.039 10. BD ( 2) C 4 - C 5 /124. RY*( 4) C 9 0.67 1.04 0.026 10. BD ( 2) C 4 - C 5 /136. RY*( 2) O 14 0.92 1.33 0.035 10. BD ( 2) C 4 - C 5 /163. BD*( 1) O 2 - C 3 3.30 0.64 0.044 10. BD ( 2) C 4 - C 5 /165. BD*( 1) C 3 - O 16 1.28 0.84 0.032 10. BD ( 2) C 4 - C 5 /166. BD*( 2) C 3 - O 16 8.79 0.34 0.051 10. BD ( 2) C 4 - C 5 /168. BD*( 2) C 4 - C 5 1.49 0.28 0.019 10. BD ( 2) C 4 - C 5 /173. BD*( 2) C 6 - C 7 17.42 0.28 0.063 10. BD ( 2) C 4 - C 5 /178. BD*( 2) C 8 - C 9 22.16 0.29 0.073 11. BD ( 1) C 4 - C 9 / 61. RY*( 1) C 3 0.85 1.50 0.032 11. BD ( 1) C 4 - C 9 / 81. RY*( 1) C 5 1.01 1.66 0.037 11. BD ( 1) C 4 - C 9 /111. RY*( 1) C 8 0.71 1.97 0.034 11. BD ( 1) C 4 - C 9 /112. RY*( 2) C 8 1.56 1.39 0.042 11. BD ( 1) C 4 - C 9 /163. BD*( 1) O 2 - C 3 1.42 1.08 0.036 11. BD ( 1) C 4 - C 9 /164. BD*( 1) C 3 - C 4 1.79 1.11 0.040 11. BD ( 1) C 4 - C 9 /166. BD*( 2) C 3 - O 16 1.12 0.77 0.027 11. BD ( 1) C 4 - C 9 /167. BD*( 1) C 4 - C 5 3.65 1.24 0.060 11. BD ( 1) C 4 - C 9 /171. BD*( 1) C 5 - O 14 3.80 1.03 0.056 11. BD ( 1) C 4 - C 9 /177. BD*( 1) C 8 - C 9 2.45 1.28 0.050 11. BD ( 1) C 4 - C 9 /179. BD*( 1) C 8 - H 11 2.14 1.17 0.045 11. BD ( 1) C 4 - C 9 /180. BD*( 1) C 9 - H 10 1.03 1.17 0.031 12. BD ( 1) C 5 - C 6 / 71. RY*( 1) C 4 1.38 2.08 0.048 12. BD ( 1) C 5 - C 6 / 72. RY*( 2) C 4 0.59 1.76 0.029 12. BD ( 1) C 5 - C 6 /101. RY*( 1) C 7 0.86 1.99 0.037 12. BD ( 1) C 5 - C 6 /102. RY*( 2) C 7 1.39 1.42 0.040 12. BD ( 1) C 5 - C 6 /164. BD*( 1) C 3 - C 4 3.00 1.13 0.053 12. BD ( 1) C 5 - C 6 /167. BD*( 1) C 4 - C 5 4.22 1.27 0.065 12. BD ( 1) C 5 - C 6 /172. BD*( 1) C 6 - C 7 2.72 1.29 0.053 12. BD ( 1) C 5 - C 6 /174. BD*( 1) C 6 - H 13 1.07 1.16 0.032 12. BD ( 1) C 5 - C 6 /176. BD*( 1) C 7 - H 12 2.05 1.19 0.044 13. BD ( 1) C 5 - O 14 / 71. RY*( 1) C 4 0.69 2.28 0.035 13. BD ( 1) C 5 - O 14 /167. BD*( 1) C 4 - C 5 0.62 1.47 0.027 13. BD ( 1) C 5 - O 14 /169. BD*( 1) C 4 - C 9 1.58 1.49 0.043 13. BD ( 1) C 5 - O 14 /170. BD*( 1) C 5 - C 6 0.73 1.47 0.029 13. BD ( 1) C 5 - O 14 /172. BD*( 1) C 6 - C 7 1.20 1.49 0.038 14. BD ( 1) C 6 - C 7 / 82. RY*( 2) C 5 1.85 1.87 0.053 14. BD ( 1) C 6 - C 7 /111. RY*( 1) C 8 0.74 1.98 0.034 14. BD ( 1) C 6 - C 7 /112. RY*( 2) C 8 1.33 1.40 0.039 14. BD ( 1) C 6 - C 7 /170. BD*( 1) C 5 - C 6 2.76 1.26 0.053 14. BD ( 1) C 6 - C 7 /171. BD*( 1) C 5 - O 14 4.25 1.04 0.059 14. BD ( 1) C 6 - C 7 /174. BD*( 1) C 6 - H 13 1.42 1.15 0.036 14. BD ( 1) C 6 - C 7 /175. BD*( 1) C 7 - C 8 2.47 1.28 0.050 14. BD ( 1) C 6 - C 7 /176. BD*( 1) C 7 - H 12 1.05 1.17 0.031 14. BD ( 1) C 6 - C 7 /179. BD*( 1) C 8 - H 11 2.26 1.18 0.046 15. BD ( 2) C 6 - C 7 / 87. RY*( 7) C 5 0.58 1.20 0.026 15. BD ( 2) C 6 - C 7 / 94. RY*( 4) C 6 0.52 1.40 0.026 15. BD ( 2) C 6 - C 7 /113. RY*( 3) C 8 0.72 1.02 0.026 15. BD ( 2) C 6 - C 7 /114. RY*( 4) C 8 0.53 2.14 0.033 15. BD ( 2) C 6 - C 7 /168. BD*( 2) C 4 - C 5 23.21 0.28 0.074 15. BD ( 2) C 6 - C 7 /178. BD*( 2) C 8 - C 9 16.26 0.29 0.062 16. BD ( 1) C 6 - H 13 / 81. RY*( 1) C 5 0.69 1.50 0.029 16. BD ( 1) C 6 - H 13 / 82. RY*( 2) C 5 0.51 1.70 0.027 16. BD ( 1) C 6 - H 13 /101. RY*( 1) C 7 1.25 1.81 0.043 16. BD ( 1) C 6 - H 13 /167. BD*( 1) C 4 - C 5 4.37 1.09 0.062 16. BD ( 1) C 6 - H 13 /170. BD*( 1) C 5 - C 6 0.68 1.09 0.024 16. BD ( 1) C 6 - H 13 /171. BD*( 1) C 5 - O 14 0.70 0.88 0.022 16. BD ( 1) C 6 - H 13 /172. BD*( 1) C 6 - C 7 1.01 1.11 0.030 16. BD ( 1) C 6 - H 13 /175. BD*( 1) C 7 - C 8 3.36 1.11 0.055 17. BD ( 1) C 7 - C 8 / 92. RY*( 2) C 6 1.94 1.51 0.049 17. BD ( 1) C 7 - C 8 /121. RY*( 1) C 9 0.55 1.97 0.030 17. BD ( 1) C 7 - C 8 /122. RY*( 2) C 9 1.67 1.45 0.044 17. BD ( 1) C 7 - C 8 /172. BD*( 1) C 6 - C 7 2.53 1.27 0.051 17. BD ( 1) C 7 - C 8 /174. BD*( 1) C 6 - H 13 2.53 1.14 0.048 17. BD ( 1) C 7 - C 8 /176. BD*( 1) C 7 - H 12 1.16 1.16 0.033 17. BD ( 1) C 7 - C 8 /177. BD*( 1) C 8 - C 9 2.47 1.28 0.050 17. BD ( 1) C 7 - C 8 /179. BD*( 1) C 8 - H 11 1.18 1.17 0.033 17. BD ( 1) C 7 - C 8 /180. BD*( 1) C 9 - H 10 2.35 1.17 0.047 18. BD ( 1) C 7 - H 12 / 91. RY*( 1) C 6 0.89 1.70 0.035 18. BD ( 1) C 7 - H 12 /111. RY*( 1) C 8 1.13 1.80 0.041 18. BD ( 1) C 7 - H 12 /170. BD*( 1) C 5 - C 6 3.89 1.08 0.058 18. BD ( 1) C 7 - H 12 /172. BD*( 1) C 6 - C 7 0.79 1.10 0.026 18. BD ( 1) C 7 - H 12 /175. BD*( 1) C 7 - C 8 0.79 1.10 0.026 18. BD ( 1) C 7 - H 12 /177. BD*( 1) C 8 - C 9 3.43 1.11 0.055 19. BD ( 1) C 8 - C 9 / 71. RY*( 1) C 4 0.70 2.06 0.034 19. BD ( 1) C 8 - C 9 / 72. RY*( 2) C 4 1.84 1.74 0.051 19. BD ( 1) C 8 - C 9 /101. RY*( 1) C 7 0.57 1.97 0.030 19. BD ( 1) C 8 - C 9 /102. RY*( 2) C 7 1.52 1.40 0.041 19. BD ( 1) C 8 - C 9 /164. BD*( 1) C 3 - C 4 2.80 1.11 0.050 19. BD ( 1) C 8 - C 9 /169. BD*( 1) C 4 - C 9 2.85 1.26 0.054 19. BD ( 1) C 8 - C 9 /175. BD*( 1) C 7 - C 8 2.45 1.27 0.050 19. BD ( 1) C 8 - C 9 /176. BD*( 1) C 7 - H 12 2.39 1.16 0.047 19. BD ( 1) C 8 - C 9 /179. BD*( 1) C 8 - H 11 1.19 1.17 0.033 19. BD ( 1) C 8 - C 9 /180. BD*( 1) C 9 - H 10 1.25 1.17 0.034 20. BD ( 2) C 8 - C 9 /104. RY*( 4) C 7 1.63 1.00 0.040 20. BD ( 2) C 8 - C 9 /168. BD*( 2) C 4 - C 5 17.73 0.27 0.063 20. BD ( 2) C 8 - C 9 /173. BD*( 2) C 6 - C 7 24.13 0.27 0.073 21. BD ( 1) C 8 - H 11 /101. RY*( 1) C 7 1.09 1.79 0.040 21. BD ( 1) C 8 - H 11 /121. RY*( 1) C 9 1.05 1.80 0.039 21. BD ( 1) C 8 - H 11 /169. BD*( 1) C 4 - C 9 3.82 1.09 0.058 21. BD ( 1) C 8 - H 11 /172. BD*( 1) C 6 - C 7 3.58 1.10 0.056 21. BD ( 1) C 8 - H 11 /175. BD*( 1) C 7 - C 8 0.85 1.10 0.027 21. BD ( 1) C 8 - H 11 /177. BD*( 1) C 8 - C 9 0.93 1.11 0.029 22. BD ( 1) C 9 - H 10 / 71. RY*( 1) C 4 1.32 1.89 0.045 22. BD ( 1) C 9 - H 10 /111. RY*( 1) C 8 1.10 1.80 0.040 22. BD ( 1) C 9 - H 10 /167. BD*( 1) C 4 - C 5 4.35 1.07 0.061 22. BD ( 1) C 9 - H 10 /169. BD*( 1) C 4 - C 9 0.93 1.09 0.028 22. BD ( 1) C 9 - H 10 /175. BD*( 1) C 7 - C 8 3.55 1.10 0.056 22. BD ( 1) C 9 - H 10 /177. BD*( 1) C 8 - C 9 0.89 1.10 0.028 23. BD ( 1) O 14 - H 15 / 81. RY*( 1) C 5 1.40 1.71 0.044 23. BD ( 1) O 14 - H 15 / 86. RY*( 6) C 5 0.52 2.76 0.034 23. BD ( 1) O 14 - H 15 /167. BD*( 1) C 4 - C 5 4.96 1.30 0.072 24. CR ( 1) C 1 /158. RY*( 1) H 19 0.53 10.82 0.068 24. CR ( 1) C 1 /159. BD*( 1) C 1 - O 2 1.12 10.40 0.097 24. CR ( 1) C 1 /163. BD*( 1) O 2 - C 3 0.87 10.51 0.088 25. CR ( 1) O 2 / 41. RY*( 1) C 1 1.03 20.03 0.128 25. CR ( 1) O 2 / 62. RY*( 2) C 3 2.31 20.28 0.194 25. CR ( 1) O 2 / 67. RY*( 7) C 3 0.53 20.64 0.093 26. CR ( 1) C 3 / 71. RY*( 1) C 4 0.83 11.56 0.087 26. CR ( 1) C 3 /159. BD*( 1) C 1 - O 2 1.16 10.47 0.099 26. CR ( 1) C 3 /163. BD*( 1) O 2 - C 3 0.55 10.58 0.070 26. CR ( 1) C 3 /167. BD*( 1) C 4 - C 5 0.74 10.74 0.080 27. CR ( 1) C 4 / 62. RY*( 2) C 3 0.80 11.36 0.085 27. CR ( 1) C 4 / 82. RY*( 2) C 5 2.02 11.22 0.134 27. CR ( 1) C 4 /122. RY*( 2) C 9 1.64 10.82 0.119 27. CR ( 1) C 4 /169. BD*( 1) C 4 - C 9 0.63 10.63 0.073 27. CR ( 1) C 4 /170. BD*( 1) C 5 - C 6 0.91 10.61 0.089 27. CR ( 1) C 4 /171. BD*( 1) C 5 - O 14 0.75 10.40 0.079 27. CR ( 1) C 4 /177. BD*( 1) C 8 - C 9 0.71 10.64 0.078 27. CR ( 1) C 4 /180. BD*( 1) C 9 - H 10 0.55 10.54 0.068 28. CR ( 1) C 5 / 72. RY*( 2) C 4 1.39 11.17 0.111 28. CR ( 1) C 5 / 92. RY*( 2) C 6 1.66 10.95 0.120 28. CR ( 1) C 5 /164. BD*( 1) C 3 - C 4 0.92 10.54 0.090 28. CR ( 1) C 5 /167. BD*( 1) C 4 - C 5 0.92 10.68 0.089 28. CR ( 1) C 5 /169. BD*( 1) C 4 - C 9 0.71 10.70 0.078 28. CR ( 1) C 5 /170. BD*( 1) C 5 - C 6 0.76 10.68 0.081 28. CR ( 1) C 5 /171. BD*( 1) C 5 - O 14 1.42 10.47 0.110 28. CR ( 1) C 5 /172. BD*( 1) C 6 - C 7 0.64 10.70 0.074 28. CR ( 1) C 5 /174. BD*( 1) C 6 - H 13 0.63 10.58 0.073 29. CR ( 1) C 6 / 81. RY*( 1) C 5 1.78 11.02 0.125 29. CR ( 1) C 6 /102. RY*( 2) C 7 1.81 10.76 0.125 29. CR ( 1) C 6 /167. BD*( 1) C 4 - C 5 1.09 10.61 0.097 29. CR ( 1) C 6 /171. BD*( 1) C 5 - O 14 0.84 10.40 0.084 29. CR ( 1) C 6 /175. BD*( 1) C 7 - C 8 0.72 10.63 0.079 29. CR ( 1) C 6 /176. BD*( 1) C 7 - H 12 0.62 10.53 0.072 30. CR ( 1) C 7 / 91. RY*( 1) C 6 0.81 11.23 0.085 30. CR ( 1) C 7 / 92. RY*( 2) C 6 0.79 10.88 0.083 30. CR ( 1) C 7 /112. RY*( 2) C 8 1.56 10.76 0.116 30. CR ( 1) C 7 /170. BD*( 1) C 5 - C 6 0.79 10.61 0.082 30. CR ( 1) C 7 /174. BD*( 1) C 6 - H 13 0.73 10.50 0.078 30. CR ( 1) C 7 /177. BD*( 1) C 8 - C 9 0.68 10.64 0.076 30. CR ( 1) C 7 /179. BD*( 1) C 8 - H 11 0.67 10.53 0.075 31. CR ( 1) C 8 /102. RY*( 2) C 7 1.49 10.75 0.113 31. CR ( 1) C 8 /122. RY*( 2) C 9 1.33 10.80 0.107 31. CR ( 1) C 8 /125. RY*( 5) C 9 0.53 11.20 0.069 31. CR ( 1) C 8 /169. BD*( 1) C 4 - C 9 0.83 10.62 0.084 31. CR ( 1) C 8 /172. BD*( 1) C 6 - C 7 0.73 10.62 0.079 31. CR ( 1) C 8 /176. BD*( 1) C 7 - H 12 0.68 10.52 0.075 31. CR ( 1) C 8 /180. BD*( 1) C 9 - H 10 0.67 10.53 0.075 32. CR ( 1) C 9 / 71. RY*( 1) C 4 0.78 11.42 0.084 32. CR ( 1) C 9 / 72. RY*( 2) C 4 0.91 11.10 0.090 32. CR ( 1) C 9 /112. RY*( 2) C 8 1.64 10.75 0.118 32. CR ( 1) C 9 /164. BD*( 1) C 3 - C 4 0.78 10.47 0.082 32. CR ( 1) C 9 /167. BD*( 1) C 4 - C 5 0.93 10.60 0.089 32. CR ( 1) C 9 /175. BD*( 1) C 7 - C 8 0.70 10.63 0.077 32. CR ( 1) C 9 /179. BD*( 1) C 8 - H 11 0.65 10.53 0.074 33. CR ( 1) O 14 / 81. RY*( 1) C 5 2.03 19.96 0.180 33. CR ( 1) O 14 / 86. RY*( 6) C 5 0.60 21.01 0.101 33. CR ( 1) O 14 /170. BD*( 1) C 5 - C 6 0.55 19.55 0.093 34. CR ( 1) O 16 / 61. RY*( 1) C 3 6.03 19.66 0.309 34. CR ( 1) O 16 /164. BD*( 1) C 3 - C 4 0.71 19.27 0.107 35. LP ( 1) O 2 / 41. RY*( 1) C 1 2.20 1.58 0.053 35. LP ( 1) O 2 / 62. RY*( 2) C 3 2.36 1.83 0.059 35. LP ( 1) O 2 / 65. RY*( 5) C 3 0.96 2.54 0.044 35. LP ( 1) O 2 /160. BD*( 1) C 1 - H 17 1.95 0.97 0.039 35. LP ( 1) O 2 /161. BD*( 1) C 1 - H 18 1.70 0.99 0.037 35. LP ( 1) O 2 /162. BD*( 1) C 1 - H 19 0.57 0.99 0.021 35. LP ( 1) O 2 /164. BD*( 1) C 3 - C 4 7.40 0.94 0.075 35. LP ( 1) O 2 /165. BD*( 1) C 3 - O 16 1.95 1.11 0.042 35. LP ( 1) O 2 /166. BD*( 2) C 3 - O 16 0.81 0.61 0.021 36. LP ( 2) O 2 / 43. RY*( 3) C 1 1.35 2.26 0.052 36. LP ( 2) O 2 / 63. RY*( 3) C 3 1.63 1.88 0.052 36. LP ( 2) O 2 / 64. RY*( 4) C 3 0.88 2.11 0.041 36. LP ( 2) O 2 /160. BD*( 1) C 1 - H 17 3.42 0.74 0.047 36. LP ( 2) O 2 /162. BD*( 1) C 1 - H 19 5.29 0.76 0.060 36. LP ( 2) O 2 /165. BD*( 1) C 3 - O 16 3.07 0.89 0.049 36. LP ( 2) O 2 /166. BD*( 2) C 3 - O 16 33.00 0.38 0.100 37. LP ( 1) O 14 / 81. RY*( 1) C 5 3.18 1.57 0.063 37. LP ( 1) O 14 / 84. RY*( 4) C 5 0.77 2.43 0.039 37. LP ( 1) O 14 /162. BD*( 1) C 1 - H 19 0.63 1.06 0.023 37. LP ( 1) O 14 /170. BD*( 1) C 5 - C 6 5.91 1.16 0.074 38. LP ( 2) O 14 / 83. RY*( 3) C 5 1.80 2.19 0.058 38. LP ( 2) O 14 / 87. RY*( 7) C 5 0.50 1.27 0.023 38. LP ( 2) O 14 /162. BD*( 1) C 1 - H 19 1.05 0.79 0.026 38. LP ( 2) O 14 /168. BD*( 2) C 4 - C 5 27.77 0.35 0.096 39. LP ( 1) O 16 / 61. RY*( 1) C 3 16.03 1.47 0.137 39. LP ( 1) O 16 /163. BD*( 1) O 2 - C 3 1.13 1.05 0.031 39. LP ( 1) O 16 /164. BD*( 1) C 3 - C 4 2.45 1.08 0.047 40. LP ( 2) O 16 / 62. RY*( 2) C 3 2.11 1.53 0.053 40. LP ( 2) O 16 / 64. RY*( 4) C 3 0.59 2.04 0.032 40. LP ( 2) O 16 / 66. RY*( 6) C 3 1.15 1.82 0.043 40. LP ( 2) O 16 /151. RY*( 6) O 16 0.56 2.12 0.032 40. LP ( 2) O 16 /163. BD*( 1) O 2 - C 3 32.99 0.62 0.129 40. LP ( 2) O 16 /164. BD*( 1) C 3 - C 4 19.44 0.65 0.103 40. LP ( 2) O 16 /168. BD*( 2) C 4 - C 5 0.55 0.26 0.011 163. BD*( 1) O 2 - C 3 / 56. RY*( 6) O 2 0.98 1.88 0.167 163. BD*( 1) O 2 - C 3 / 62. RY*( 2) C 3 1.56 0.91 0.141 163. BD*( 1) O 2 - C 3 / 66. RY*( 6) C 3 0.76 1.20 0.116 163. BD*( 1) O 2 - C 3 /160. BD*( 1) C 1 - H 17 1.44 0.05 0.032 163. BD*( 1) O 2 - C 3 /161. BD*( 1) C 1 - H 18 0.55 0.07 0.024 163. BD*( 1) O 2 - C 3 /164. BD*( 1) C 3 - C 4 6.94 0.03 0.042 166. BD*( 2) C 3 - O 16 / 64. RY*( 4) C 3 0.69 1.73 0.096 166. BD*( 2) C 3 - O 16 /148. RY*( 3) O 16 0.94 1.42 0.103 166. BD*( 2) C 3 - O 16 /165. BD*( 1) C 3 - O 16 8.31 0.50 0.168 166. BD*( 2) C 3 - O 16 /167. BD*( 1) C 4 - C 5 0.50 0.47 0.040 168. BD*( 2) C 4 - C 5 / 73. RY*( 3) C 4 1.17 0.82 0.060 168. BD*( 2) C 4 - C 5 / 83. RY*( 3) C 5 0.57 1.84 0.063 168. BD*( 2) C 4 - C 5 / 94. RY*( 4) C 6 0.63 1.12 0.052 168. BD*( 2) C 4 - C 5 /136. RY*( 2) O 14 0.55 1.05 0.047 168. BD*( 2) C 4 - C 5 /163. BD*( 1) O 2 - C 3 2.24 0.36 0.050 168. BD*( 2) C 4 - C 5 /165. BD*( 1) C 3 - O 16 0.65 0.56 0.036 168. BD*( 2) C 4 - C 5 /166. BD*( 2) C 3 - O 16 21.26 0.05 0.054 168. BD*( 2) C 4 - C 5 /178. BD*( 2) C 8 - C 9 255.86 0.01 0.081 173. BD*( 2) C 6 - C 7 / 93. RY*( 3) C 6 1.31 1.43 0.092 173. BD*( 2) C 6 - C 7 /103. RY*( 3) C 7 0.54 1.86 0.068 173. BD*( 2) C 6 - C 7 /104. RY*( 4) C 7 1.72 0.73 0.075 178. BD*( 2) C 8 - C 9 /113. RY*( 3) C 8 2.50 0.73 0.094 178. BD*( 2) C 8 - C 9 /124. RY*( 4) C 9 2.46 0.75 0.095 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C8H8O3) 1. BD ( 1) C 1 - O 2 1.99042 -0.81151 165(v),166(v),62(v),65(v) 2. BD ( 1) C 1 - H 17 1.99608 -0.52974 3. BD ( 1) C 1 - H 18 1.99101 -0.52341 163(v),51(v) 4. BD ( 1) C 1 - H 19 1.99495 -0.52635 163(v) 5. BD ( 1) O 2 - C 3 1.99334 -0.90648 42(v),169(v),161(v) 6. BD ( 1) C 3 - C 4 1.97987 -0.66000 170(v),177(v),169(g),167(g) 121(v),146(v),81(v),82(v) 165(g) 7. BD ( 1) C 3 - O 16 1.99485 -1.00985 159(v),61(g),167(v),164(g) 8. BD ( 2) C 3 - O 16 1.98641 -0.42161 168(v),169(v),159(v),167(v) 166(g) 9. BD ( 1) C 4 - C 5 1.96816 -0.71428 169(g),170(g),181(v),174(v) 180(v),164(g),165(v),91(v) 121(v),122(v),135(v) 10. BD ( 2) C 4 - C 5 1.63421 -0.26262 178(v),173(v),166(v),163(v) 165(v),94(v),168(g),136(v) 123(v),124(v) 11. BD ( 1) C 4 - C 9 1.96748 -0.69676 171(v),167(g),177(g),179(v) 164(g),112(v),163(v),166(v) 180(g),81(v),61(v),111(v) 12. BD ( 1) C 5 - C 6 1.98005 -0.71988 167(g),164(v),172(g),176(v) 102(v),71(v),174(g),101(v) 72(v) 13. BD ( 1) C 5 - O 14 1.99471 -0.92001 169(v),172(v),170(g),71(v) 167(g) 14. BD ( 1) C 6 - C 7 1.97686 -0.70416 171(v),170(g),175(g),179(v) 82(v),174(g),112(v),176(g) 111(v) 15. BD ( 2) C 6 - C 7 1.69619 -0.25988 168(v),178(v),113(v),87(v) 114(v),94(g) 16. BD ( 1) C 6 - H 13 1.97866 -0.53956 167(v),175(v),101(v),172(g) 171(v),81(v),170(g),82(v) 17. BD ( 1) C 7 - C 8 1.98060 -0.69673 174(v),172(g),177(g),180(v) 92(v),122(v),179(g),176(g) 121(v) 18. BD ( 1) C 7 - H 12 1.98217 -0.53073 170(v),177(v),111(v),91(v) 175(g),172(g) 19. BD ( 1) C 8 - C 9 1.97981 -0.69752 164(v),169(g),175(g),176(v) 72(v),102(v),180(g),179(g) 71(v),101(v) 20. BD ( 2) C 8 - C 9 1.66329 -0.25100 173(v),168(v),104(v) 21. BD ( 1) C 8 - H 11 1.98171 -0.52449 169(v),172(v),101(v),121(v) 177(g),175(g) 22. BD ( 1) C 9 - H 10 1.98044 -0.52250 167(v),175(v),71(v),111(v) 169(g),177(g) 23. BD ( 1) O 14 - H 15 1.98895 -0.75002 167(v),81(v),86(v) 24. CR ( 1) C 1 1.99940 -10.12827 159(g),163(v),158(v) 25. CR ( 1) O 2 1.99973 -18.98205 62(v),41(v),67(v) 26. CR ( 1) C 3 1.99932 -10.19394 159(v),71(v),167(v),163(g) 27. CR ( 1) C 4 1.99881 -10.06194 82(v),122(v),170(v),62(v) 171(v),177(v),169(g),180(v) 163(v) 28. CR ( 1) C 5 1.99873 -10.13282 92(v),171(g),72(v),164(v) 167(g),170(g),169(v),172(v) 174(v) 29. CR ( 1) C 6 1.99901 -10.05956 102(v),81(v),167(v),171(v) 175(v),176(v) 30. CR ( 1) C 7 1.99911 -10.06144 112(v),91(v),170(v),92(v) 174(v),177(v),179(v) 31. CR ( 1) C 8 1.99909 -10.05043 102(v),122(v),169(v),172(v) 176(v),180(v),125(v) 32. CR ( 1) C 9 1.99906 -10.05647 112(v),167(v),72(v),164(v) 71(v),175(v),179(v) 33. CR ( 1) O 14 1.99977 -19.00017 81(v),86(v),170(v) 34. CR ( 1) O 16 1.99979 -18.85761 61(v),164(v) 35. LP ( 1) O 2 1.95767 -0.53167 164(v),62(v),41(v),160(v) 165(v),161(v),65(v),166(v) 162(v) 36. LP ( 2) O 2 1.79507 -0.30864 166(v),162(v),160(v),165(v) 63(v),43(v),64(v) 37. LP ( 1) O 14 1.97755 -0.60828 170(v),81(v),84(v),162(r) 38. LP ( 2) O 14 1.87241 -0.33314 168(v),83(v),162(r),87(v) 39. LP ( 1) O 16 1.97831 -0.66950 61(v),164(v),163(v) 40. LP ( 2) O 16 1.83981 -0.23837 163(v),164(v),62(v),66(v) 64(v),168(r),151(g) 41. RY*( 1) C 1 0.00189 1.04838 42. RY*( 2) C 1 0.00138 0.95668 43. RY*( 3) C 1 0.00132 1.95146 44. RY*( 4) C 1 0.00046 1.30551 45. RY*( 5) C 1 0.00017 0.84508 46. RY*( 6) C 1 0.00010 1.36466 47. RY*( 7) C 1 0.00001 1.82579 48. RY*( 8) C 1 0.00001 2.03815 49. RY*( 9) C 1 0.00000 4.10261 50. RY*( 10) C 1 0.00001 1.97655 51. RY*( 1) O 2 0.00227 1.11866 52. RY*( 2) O 2 0.00203 1.16961 53. RY*( 3) O 2 0.00153 1.72180 54. RY*( 4) O 2 0.00049 1.86296 55. RY*( 5) O 2 0.00019 2.00883 56. RY*( 6) O 2 0.00004 2.26031 57. RY*( 7) O 2 0.00005 3.17133 58. RY*( 8) O 2 0.00001 2.53860 59. RY*( 9) O 2 0.00002 2.63494 60. RY*( 10) O 2 0.00002 1.91624 61. RY*( 1) C 3 0.01635 0.80082 62. RY*( 2) C 3 0.00927 1.29538 63. RY*( 3) C 3 0.00339 1.57502 64. RY*( 4) C 3 0.00302 1.80505 65. RY*( 5) C 3 0.00203 2.00678 66. RY*( 6) C 3 0.00195 1.58250 67. RY*( 7) C 3 0.00052 1.65738 68. RY*( 8) C 3 0.00026 2.58756 69. RY*( 9) C 3 0.00014 3.03518 70. RY*( 10) C 3 0.00001 2.33423 71. RY*( 1) C 4 0.00556 1.36346 72. RY*( 2) C 4 0.00365 1.04033 73. RY*( 3) C 4 0.00151 0.83559 74. RY*( 4) C 4 0.00091 1.16428 75. RY*( 5) C 4 0.00058 1.90060 76. RY*( 6) C 4 0.00028 2.34208 77. RY*( 7) C 4 0.00021 2.16844 78. RY*( 8) C 4 0.00007 3.52806 79. RY*( 9) C 4 0.00008 2.38731 80. RY*( 10) C 4 0.00003 3.00837 81. RY*( 1) C 5 0.00724 0.96253 82. RY*( 2) C 5 0.00342 1.16226 83. RY*( 3) C 5 0.00226 1.85975 84. RY*( 4) C 5 0.00152 1.82140 85. RY*( 5) C 5 0.00087 1.84414 86. RY*( 6) C 5 0.00058 2.00940 87. RY*( 7) C 5 0.00043 0.93901 88. RY*( 8) C 5 0.00017 2.01667 89. RY*( 9) C 5 0.00008 3.63427 90. RY*( 10) C 5 0.00001 2.48741 91. RY*( 1) C 6 0.00420 1.16643 92. RY*( 2) C 6 0.00303 0.81564 93. RY*( 3) C 6 0.00060 1.45693 94. RY*( 4) C 6 0.00051 1.14346 95. RY*( 5) C 6 0.00041 1.12364 96. RY*( 6) C 6 0.00009 2.29974 97. RY*( 7) C 6 0.00005 3.54060 98. RY*( 8) C 6 0.00002 1.87937 99. RY*( 9) C 6 0.00003 2.27383 100. RY*( 10) C 6 0.00001 2.75139 101. RY*( 1) C 7 0.00480 1.26769 102. RY*( 2) C 7 0.00291 0.69862 103. RY*( 3) C 7 0.00078 1.88541 104. RY*( 4) C 7 0.00039 0.75250 105. RY*( 5) C 7 0.00025 1.13609 106. RY*( 6) C 7 0.00010 2.33909 107. RY*( 7) C 7 0.00005 3.38858 108. RY*( 8) C 7 0.00002 2.21060 109. RY*( 9) C 7 0.00000 1.75704 110. RY*( 10) C 7 0.00001 2.87967 111. RY*( 1) C 8 0.00466 1.27297 112. RY*( 2) C 8 0.00282 0.69795 113. RY*( 3) C 8 0.00059 0.75793 114. RY*( 4) C 8 0.00054 1.87590 115. RY*( 5) C 8 0.00021 1.20230 116. RY*( 6) C 8 0.00010 2.37652 117. RY*( 7) C 8 0.00005 3.29307 118. RY*( 8) C 8 0.00000 1.92316 119. RY*( 9) C 8 0.00001 2.21401 120. RY*( 10) C 8 0.00001 2.78917 121. RY*( 1) C 9 0.00512 1.27266 122. RY*( 2) C 9 0.00303 0.75323 123. RY*( 3) C 9 0.00077 1.85394 124. RY*( 4) C 9 0.00050 0.77993 125. RY*( 5) C 9 0.00033 1.14593 126. RY*( 6) C 9 0.00010 2.35984 127. RY*( 7) C 9 0.00005 3.21318 128. RY*( 8) C 9 0.00004 2.32347 129. RY*( 9) C 9 0.00001 1.85818 130. RY*( 10) C 9 0.00001 3.03416 131. RY*( 1) H 10 0.00115 0.57950 132. RY*( 1) H 11 0.00076 0.55825 133. RY*( 1) H 12 0.00080 0.55358 134. RY*( 1) H 13 0.00108 0.56672 135. RY*( 1) O 14 0.00141 1.26330 136. RY*( 2) O 14 0.00125 1.07224 137. RY*( 3) O 14 0.00015 1.83199 138. RY*( 4) O 14 0.00008 1.61246 139. RY*( 5) O 14 0.00005 2.27377 140. RY*( 6) O 14 0.00003 2.67550 141. RY*( 7) O 14 0.00001 1.99741 142. RY*( 8) O 14 0.00002 1.87555 143. RY*( 9) O 14 0.00001 2.87509 144. RY*( 10) O 14 0.00001 2.22364 145. RY*( 1) H 15 0.00139 0.59142 146. RY*( 1) O 16 0.00174 1.21988 147. RY*( 2) O 16 0.00078 1.69643 148. RY*( 3) O 16 0.00065 1.49206 149. RY*( 4) O 16 0.00021 2.59937 150. RY*( 5) O 16 0.00009 1.38913 151. RY*( 6) O 16 0.00005 1.88192 152. RY*( 7) O 16 0.00001 1.83567 153. RY*( 8) O 16 0.00001 3.32550 154. RY*( 9) O 16 0.00001 1.88813 155. RY*( 10) O 16 0.00001 1.90364 156. RY*( 1) H 17 0.00133 0.65655 157. RY*( 1) H 18 0.00070 0.60259 158. RY*( 1) H 19 0.00190 0.68737 159. BD*( 1) C 1 - O 2 0.01478 0.27567 160. BD*( 1) C 1 - H 17 0.01462 0.43603 161. BD*( 1) C 1 - H 18 0.00825 0.45682 162. BD*( 1) C 1 - H 19 0.01971 0.45514 163. BD*( 1) O 2 - C 3 0.10527 0.38196 164(g),159(g),62(g),160(v) 56(g),66(g),161(v) 164. BD*( 1) C 3 - C 4 0.07499 0.41095 165. BD*( 1) C 3 - O 16 0.03512 0.57767 166. BD*( 2) C 3 - O 16 0.20220 0.07366 165(g),168(v),148(g),64(g) 167. BD*( 1) C 4 - C 5 0.03323 0.54712 168. BD*( 2) C 4 - C 5 0.42029 0.01994 173(v),178(v),166(v),163(v) 73(g),94(v),165(v),83(g) 136(v) 169. BD*( 1) C 4 - C 9 0.01905 0.56674 170. BD*( 1) C 5 - C 6 0.02539 0.55209 171. BD*( 1) C 5 - O 14 0.02414 0.33782 172. BD*( 1) C 6 - C 7 0.01531 0.57195 173. BD*( 2) C 6 - C 7 0.35254 0.02205 168(v),178(v),104(g),93(g) 103(g) 174. BD*( 1) C 6 - H 13 0.01247 0.44334 175. BD*( 1) C 7 - C 8 0.01536 0.57324 176. BD*( 1) C 7 - H 12 0.01185 0.46658 177. BD*( 1) C 8 - C 9 0.01472 0.58163 178. BD*( 2) C 8 - C 9 0.32410 0.03181 173(v),168(v),113(g),124(g) 179. BD*( 1) C 8 - H 11 0.01192 0.47292 180. BD*( 1) C 9 - H 10 0.01227 0.47666 181. BD*( 1) O 14 - H 15 0.00824 0.39930 ------------------------------- Total Lewis 78.09288 ( 97.6161%) Valence non-Lewis 1.77581 ( 2.2198%) Rydberg non-Lewis 0.13131 ( 0.1641%) ------------------------------- Total unit 1 80.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-COMPUTE-0-3\SP\RB3LYP\6-31G(d)\C8H8O3\SBLOCK\22-Jan-2018\0\\# N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity\\Meth yl Salicylate\\0,1\C\O,1,1.433392572\C,2,1.353948558,1,121.7882179\C,3 ,1.505774452,2,119.7009142,1,-12.37191328,0\C,4,1.405406725,3,123.4528 865,2,-59.69248812,0\C,5,1.398536131,4,120.2249691,3,-175.6374897,0\C, 6,1.393573712,5,120.1763022,4,0.31229292,0\C,7,1.395896811,6,120.24102 81,5,0.71267336,0\C,4,1.400828745,5,118.5952384,6,-2.00752243,0\H,9,1. 085739466,4,118.1602444,5,-177.0850552,0\H,8,1.085555198,7,120.4775383 ,6,179.198816,0\H,7,1.086462594,6,119.4006212,5,-179.8613506,0\H,6,1.0 88708276,5,119.4997857,4,179.7639709,0\O,5,1.369042088,4,117.8596095,9 ,176.8881101,0\H,14,0.970027157,5,109.0572403,4,-175.7616843,0\O,3,1.2 09844121,4,121.3013008,5,122.1955298,0\H,1,1.094506893,2,111.4488986,3 ,-41.42000189,0\H,1,1.091657957,2,105.3400666,3,-159.8879655,0\H,1,1.0 91835928,2,110.7654927,3,81.32488578,0\\Version=EM64L-G09RevD.01\State =1-A\HF=-535.3245819\RMSD=9.480e-09\Dipole=0.9644435,-0.656206,-1.8994 05\Quadrupole=0.18233,5.334332,-5.516662,0.2917994,4.1240893,1.4890947 \PG=C01 [X(C8H8O3)]\\@ THERE IS NOTHING NOBLE IN BEING SUPERIOR TO SOME OTHER MAN. TRUE NOBILITY IS BEING SUPERIOR TO YOUR FORMER SELF. -- HINDU PROVERB Job cpu time: 0 days 0 hours 1 minutes 17.0 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 22 15:39:46 2018.