Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/114348/Gau-29178.inp" -scrdir="/scratch/webmo-13362/114348/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 29179. 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 26-Apr-2017 ****************************************** ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=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=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; ------------------------ C8H9O2N acetaminophen Cs ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 N 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 9 A9 4 D8 0 O 7 B11 6 A10 5 D9 0 H 12 B12 7 A11 6 D10 0 H 6 B13 7 A12 8 D11 0 H 5 B14 6 A13 7 D12 0 H 3 B15 4 A14 5 D13 0 O 2 B16 1 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 H 1 B19 2 A18 3 D17 0 Variables: B1 1.52382 B2 1.37593 B3 1.41496 B4 1.40076 B5 1.39294 B6 1.3972 B7 1.39784 B8 1.40482 B9 1.08079 B10 1.08551 B11 1.37023 B12 0.96957 B13 1.08848 B14 1.08848 B15 1.01028 B16 1.22358 B17 1.09439 B18 1.09439 B19 1.09484 A1 114.45116 A2 128.98978 A3 117.57928 A4 120.94855 A5 119.94735 A6 119.33499 A7 118.91542 A8 119.29449 A9 120.3229 A10 122.95573 A11 108.9231 A12 120.32584 A13 119.1298 A14 114.76552 A15 121.31879 A16 108.63959 A17 108.63959 A18 114.40139 D1 180. D2 180. D3 180. D4 0. D5 0. D6 0. D7 180. D8 180. D9 180. D10 0. D11 180. D12 180. D13 0. D14 180. D15 121.80456 D16 -121.80456 D17 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.523824 3 7 0 1.252527 0.000000 2.093344 4 6 0 1.607727 0.000000 3.462993 5 6 0 2.972361 0.000000 3.779063 6 6 0 3.400674 0.000000 5.104521 7 6 0 2.463142 0.000000 6.140480 8 6 0 1.100091 0.000000 5.830558 9 6 0 0.668522 0.000000 4.507695 10 1 0 -0.385980 0.000000 4.270795 11 1 0 0.379266 0.000000 6.642192 12 8 0 2.815462 0.000000 7.464641 13 1 0 3.782639 0.000000 7.532673 14 1 0 4.466079 0.000000 5.327463 15 1 0 3.714178 0.000000 2.982511 16 1 0 2.034279 0.000000 1.453394 17 8 0 -1.045288 0.000000 2.159839 18 1 0 -0.546514 -0.881280 -0.349781 19 1 0 -0.546514 0.881280 -0.349781 20 1 0 0.997041 0.000000 -0.452307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523824 0.000000 3 N 2.439450 1.375928 0.000000 4 C 3.817997 2.518960 1.414957 0.000000 5 C 4.807936 3.731090 2.408210 1.400759 0.000000 6 C 6.133573 4.938216 3.698881 2.430900 1.392943 7 C 6.616084 5.232646 4.224322 2.810814 2.415697 8 C 5.933432 4.445015 3.740321 2.421376 2.777413 9 C 4.556998 3.057844 2.483978 1.404816 2.416314 10 H 4.288202 2.773956 2.725068 2.151143 3.394150 11 H 6.653012 5.132401 4.631911 3.408288 3.862855 12 O 7.977951 6.574202 5.594068 4.179930 3.688916 13 H 8.429088 7.100326 5.998980 4.614384 3.840070 14 H 6.951814 5.866305 4.559215 3.412686 2.151450 15 H 4.763454 3.990349 2.617316 2.160555 1.088480 16 H 2.500129 2.035497 1.010283 2.054370 2.507735 17 O 2.399485 1.223578 2.298777 2.955791 4.331673 18 H 1.094385 2.141431 3.159440 4.467063 5.496043 19 H 1.094385 2.141431 3.159440 4.467063 5.496043 20 H 1.094839 2.213410 2.558440 3.962639 4.669731 6 7 8 9 10 6 C 0.000000 7 C 1.397203 0.000000 8 C 2.412428 1.397841 0.000000 9 C 2.796579 2.426242 1.391481 0.000000 10 H 3.877351 3.407818 2.154360 1.080785 0.000000 11 H 3.390182 2.143421 1.085513 2.154008 2.491812 12 O 2.431592 1.370231 2.369119 3.654160 4.522155 13 H 2.458011 1.918143 3.176989 4.341453 5.293131 14 H 1.088481 2.161655 3.403377 3.885030 4.965785 15 H 2.145044 3.396742 3.865853 3.406201 4.297787 16 H 3.898432 4.706666 4.475743 3.345750 3.714217 17 O 5.332704 5.306090 4.251686 2.906815 2.211521 18 H 6.790166 7.208202 6.456358 5.084097 4.706607 19 H 6.790166 7.208202 6.456358 5.084097 4.706607 20 H 6.054403 6.753836 6.283711 4.970870 4.921427 11 12 13 14 15 11 H 0.000000 12 O 2.571279 0.000000 13 H 3.517940 0.969567 0.000000 14 H 4.293082 2.700382 2.308688 0.000000 15 H 4.951253 4.571343 4.550677 2.462550 0.000000 16 H 5.446347 6.061794 6.325694 4.574065 2.271621 17 O 4.703281 6.560970 7.223312 6.356808 4.830043 18 H 7.107842 8.552469 9.036111 7.624555 5.480358 19 H 7.107842 8.552469 9.036111 7.624555 5.480358 20 H 7.121346 8.123098 8.456918 6.740917 4.379590 16 17 18 19 20 16 H 0.000000 17 O 3.159556 0.000000 18 H 3.269340 2.706219 0.000000 19 H 3.269340 2.706219 1.762560 0.000000 20 H 2.169691 3.315783 1.780373 1.780373 0.000000 Stoichiometry C8H9NO2 Framework group CS[SG(C8H7NO2),X(H2)] Deg. of freedom 36 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.396877 2.119660 0.000000 2 6 0 2.460139 0.917761 0.000000 3 7 0 1.122122 1.238522 0.000000 4 6 0 0.000000 0.376579 0.000000 5 6 0 -1.270637 0.966161 0.000000 6 6 0 -2.423261 0.184017 0.000000 7 6 0 -2.320627 -1.209411 0.000000 8 6 0 -1.055018 -1.802870 0.000000 9 6 0 0.098579 -1.024774 0.000000 10 1 0 1.075935 -1.486155 0.000000 11 1 0 -0.985410 -2.886149 0.000000 12 8 0 -3.412515 -2.037247 0.000000 13 1 0 -4.217186 -1.496355 0.000000 14 1 0 -3.400636 0.663109 0.000000 15 1 0 -1.366074 2.050449 0.000000 16 1 0 0.898920 2.223841 0.000000 17 8 0 2.893622 -0.226457 0.000000 18 1 0 4.042954 2.059588 0.881280 19 1 0 4.042954 2.059588 -0.881280 20 1 0 2.888518 3.089322 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6000922 0.5428619 0.4731120 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 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 SP 3 1.00 0.000000000000 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 SP 1 1.00 0.000000000000 0.2120314975D+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 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 **** 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 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 **** 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 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 **** 17 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 **** 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 **** 20 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 137 symmetry adapted cartesian basis functions of A' symmetry. There are 46 symmetry adapted cartesian basis functions of A" symmetry. There are 137 symmetry adapted basis functions of A' symmetry. There are 46 symmetry adapted basis functions of A" symmetry. 183 basis functions, 344 primitive gaussians, 183 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 569.9398111683 Hartrees. NAtoms= 20 NActive= 20 NUniq= 19 SFac= 1.11D+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= 183 RedAO= T EigKep= 5.94D-04 NBF= 137 46 NBsUse= 183 1.00D-06 EigRej= -1.00D+00 NBFU= 137 46 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. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A") 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') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=217240421. 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) = -515.479673118 A.U. after 15 cycles NFock= 15 Conv=0.41D-08 -V/T= 2.0094 ********************************************************************** 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') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.17701 -19.11309 -14.37659 -10.29300 -10.24614 Alpha occ. eigenvalues -- -10.23067 -10.19754 -10.19588 -10.19390 -10.18390 Alpha occ. eigenvalues -- -10.18330 -1.05644 -1.03353 -0.93894 -0.84447 Alpha occ. eigenvalues -- -0.75904 -0.74966 -0.71809 -0.64037 -0.61336 Alpha occ. eigenvalues -- -0.58164 -0.54539 -0.52843 -0.48404 -0.46332 Alpha occ. eigenvalues -- -0.45152 -0.44163 -0.42596 -0.41714 -0.40759 Alpha occ. eigenvalues -- -0.40208 -0.39134 -0.38485 -0.37699 -0.34176 Alpha occ. eigenvalues -- -0.33763 -0.28471 -0.25233 -0.24901 -0.20128 Alpha virt. eigenvalues -- -0.00274 -0.00132 0.05490 0.06281 0.06743 Alpha virt. eigenvalues -- 0.09852 0.12738 0.14555 0.16541 0.17252 Alpha virt. eigenvalues -- 0.17449 0.17724 0.20319 0.22368 0.23546 Alpha virt. eigenvalues -- 0.26078 0.30266 0.31948 0.32364 0.35610 Alpha virt. eigenvalues -- 0.37338 0.41680 0.49939 0.51290 0.51524 Alpha virt. eigenvalues -- 0.53202 0.53550 0.54335 0.56484 0.57881 Alpha virt. eigenvalues -- 0.58140 0.58771 0.59775 0.61362 0.62202 Alpha virt. eigenvalues -- 0.62421 0.62759 0.65609 0.67381 0.68537 Alpha virt. eigenvalues -- 0.70372 0.73635 0.75809 0.77181 0.80372 Alpha virt. eigenvalues -- 0.81728 0.82424 0.84739 0.85476 0.87305 Alpha virt. eigenvalues -- 0.88552 0.88993 0.90313 0.91474 0.94222 Alpha virt. eigenvalues -- 0.95109 0.96059 0.96423 0.98664 1.00650 Alpha virt. eigenvalues -- 1.02828 1.04173 1.06292 1.13403 1.16113 Alpha virt. eigenvalues -- 1.17744 1.23554 1.23871 1.25050 1.28645 Alpha virt. eigenvalues -- 1.30234 1.33491 1.35731 1.36352 1.37868 Alpha virt. eigenvalues -- 1.45054 1.45712 1.46731 1.50224 1.51372 Alpha virt. eigenvalues -- 1.53697 1.57347 1.67525 1.71260 1.73398 Alpha virt. eigenvalues -- 1.75014 1.78971 1.80844 1.81005 1.82238 Alpha virt. eigenvalues -- 1.84051 1.86995 1.87350 1.91370 1.94048 Alpha virt. eigenvalues -- 1.94346 1.96032 1.98032 2.03287 2.04984 Alpha virt. eigenvalues -- 2.06867 2.11880 2.13509 2.14242 2.20818 Alpha virt. eigenvalues -- 2.21496 2.25679 2.27420 2.30861 2.31975 Alpha virt. eigenvalues -- 2.33865 2.34117 2.40818 2.42001 2.44609 Alpha virt. eigenvalues -- 2.50102 2.53775 2.59057 2.62871 2.65052 Alpha virt. eigenvalues -- 2.69173 2.70590 2.72828 2.75655 2.81485 Alpha virt. eigenvalues -- 2.88427 2.94794 2.96426 2.98732 3.07537 Alpha virt. eigenvalues -- 3.29402 3.43520 3.93847 4.03762 4.09052 Alpha virt. eigenvalues -- 4.11868 4.12480 4.17626 4.23403 4.33082 Alpha virt. eigenvalues -- 4.40853 4.53690 4.77611 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17701 -19.11309 -14.37659 -10.29300 -10.24614 1 1 C 1S 0.00000 0.00002 0.00000 0.00100 0.00000 2 2S 0.00001 0.00017 0.00007 -0.00024 -0.00001 3 2PX 0.00000 0.00004 0.00002 0.00014 0.00000 4 2PY 0.00000 0.00002 0.00001 0.00015 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00007 -0.00157 -0.00008 0.00516 0.00005 7 3PX 0.00003 0.00088 0.00009 -0.00226 -0.00001 8 3PY 0.00003 -0.00002 -0.00006 -0.00148 -0.00003 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 -0.00004 -0.00007 -0.00020 0.00000 11 4YY 0.00000 0.00001 0.00000 -0.00040 0.00000 12 4ZZ 0.00000 0.00004 0.00001 -0.00014 -0.00001 13 4XY 0.00000 -0.00001 -0.00002 -0.00017 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 -0.00002 0.00004 0.99294 0.00000 17 2S 0.00000 0.00040 0.00019 0.04847 -0.00002 18 2PX -0.00002 -0.00005 -0.00033 -0.00047 0.00002 19 2PY -0.00001 -0.00002 0.00006 -0.00042 -0.00001 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00007 -0.00197 -0.00061 -0.00781 0.00017 22 3PX 0.00004 -0.00151 0.00013 -0.00069 -0.00015 23 3PY 0.00003 0.00460 0.00003 -0.00598 0.00001 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00001 -0.00011 0.00018 -0.00867 -0.00001 26 4YY 0.00001 -0.00078 0.00006 -0.00841 0.00000 27 4ZZ 0.00001 -0.00009 -0.00001 -0.00947 -0.00001 28 4XY 0.00000 0.00028 -0.00004 -0.00045 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 N 1S 0.00001 -0.00001 0.99261 -0.00011 -0.00003 32 2S 0.00005 0.00001 0.03491 0.00019 -0.00015 33 2PX 0.00001 0.00010 -0.00009 -0.00022 0.00000 34 2PY -0.00001 0.00007 0.00010 -0.00015 0.00001 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00058 -0.00012 0.00400 -0.00031 0.00200 37 3PX 0.00012 -0.00162 0.00022 -0.00004 -0.00068 38 3PY 0.00018 -0.00105 0.00010 0.00357 -0.00052 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00001 0.00004 -0.00854 -0.00071 -0.00004 41 4YY 0.00002 -0.00007 -0.00841 -0.00010 -0.00005 42 4ZZ 0.00003 -0.00001 -0.00842 0.00015 -0.00007 43 4XY -0.00002 0.00012 -0.00005 0.00013 0.00003 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00002 -0.00003 0.00003 0.00001 -0.00039 47 2S 0.00008 -0.00011 0.00018 -0.00007 -0.00042 48 2PX -0.00002 -0.00009 0.00024 -0.00004 0.00007 49 2PY -0.00003 -0.00005 0.00018 0.00015 0.00005 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00097 0.00014 -0.00092 0.00094 0.00597 52 3PX 0.00090 -0.00033 0.00039 0.00418 -0.00423 53 3PY 0.00063 -0.00198 0.00046 -0.00163 -0.00296 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00001 -0.00010 0.00015 0.00016 -0.00006 56 4YY 0.00000 -0.00005 0.00011 0.00017 -0.00002 57 4ZZ 0.00004 -0.00006 0.00000 0.00000 -0.00014 58 4XY 0.00003 -0.00007 0.00010 0.00016 -0.00007 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S -0.00001 0.00000 0.00000 -0.00003 0.00007 62 2S -0.00008 -0.00001 0.00004 -0.00019 0.00022 63 2PX -0.00006 -0.00001 -0.00001 0.00011 0.00007 64 2PY -0.00005 -0.00001 0.00001 0.00005 0.00009 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00227 0.00021 0.00040 0.00389 -0.00781 67 3PX -0.00034 0.00065 -0.00006 0.00076 -0.00007 68 3PY -0.00108 0.00034 -0.00050 -0.00194 0.00446 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00005 0.00002 -0.00009 0.00006 0.00004 71 4YY 0.00001 -0.00001 -0.00001 0.00001 0.00004 72 4ZZ -0.00001 0.00000 -0.00001 -0.00005 0.00004 73 4XY 0.00003 0.00000 -0.00002 0.00003 0.00004 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00003 0.00000 0.00000 0.00003 0.00487 77 2S 0.00024 0.00002 0.00001 0.00012 -0.00061 78 2PX 0.00004 0.00001 0.00000 -0.00005 -0.00012 79 2PY 0.00007 0.00001 0.00000 -0.00005 0.00028 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00326 0.00001 -0.00041 -0.00204 0.01321 82 3PX -0.00216 0.00008 -0.00019 -0.00096 0.00642 83 3PY 0.00056 0.00043 0.00005 0.00055 -0.00444 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.00006 0.00000 0.00000 -0.00003 -0.00025 86 4YY -0.00007 -0.00001 0.00001 0.00000 -0.00045 87 4ZZ 0.00006 0.00001 0.00000 0.00003 -0.00033 88 4XY -0.00002 0.00001 0.00001 -0.00003 -0.00012 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 C 1S -0.00005 0.00000 0.00000 -0.00001 0.99295 92 2S 0.00014 -0.00001 -0.00001 -0.00003 0.04941 93 2PX -0.00031 0.00000 0.00000 -0.00003 -0.00071 94 2PY -0.00031 -0.00001 0.00000 0.00002 -0.00045 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.00004 -0.00011 0.00028 0.00027 -0.02036 97 3PX 0.00320 -0.00016 0.00013 -0.00003 -0.00927 98 3PY 0.00323 0.00053 0.00009 0.00089 -0.00714 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX -0.00006 -0.00001 0.00000 -0.00004 -0.00860 101 4YY 0.00002 0.00000 -0.00001 0.00001 -0.00872 102 4ZZ -0.00008 0.00000 0.00000 -0.00001 -0.00933 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00039 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 C 1S 0.00001 0.00001 0.00000 -0.00002 0.00401 107 2S 0.00014 0.00005 0.00002 -0.00009 -0.00066 108 2PX -0.00003 0.00001 0.00000 0.00003 0.00021 109 2PY 0.00000 0.00000 -0.00001 -0.00004 -0.00019 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S -0.00111 -0.00038 -0.00051 -0.00011 0.01286 112 3PX 0.00001 -0.00084 -0.00005 -0.00074 -0.00116 113 3PY -0.00155 0.00008 -0.00025 0.00035 0.00758 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX -0.00007 -0.00002 0.00001 0.00002 -0.00046 116 4YY -0.00007 0.00001 -0.00001 0.00000 -0.00018 117 4ZZ 0.00002 0.00003 0.00000 -0.00004 -0.00033 118 4XY 0.00002 -0.00002 0.00000 0.00002 -0.00003 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 9 C 1S 0.00001 -0.00001 -0.00001 0.00001 0.00007 122 2S 0.00003 -0.00003 0.00002 0.00017 0.00025 123 2PX -0.00006 -0.00001 0.00002 -0.00004 0.00010 124 2PY -0.00001 0.00006 0.00000 -0.00004 0.00002 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 3S 0.00108 -0.00020 0.00070 -0.00176 -0.00818 127 3PX -0.00047 0.00036 -0.00052 -0.00080 0.00440 128 3PY 0.00030 -0.00171 0.00017 -0.00160 -0.00151 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XX 0.00001 0.00005 -0.00002 -0.00002 0.00006 131 4YY 0.00003 -0.00005 -0.00005 -0.00010 0.00002 132 4ZZ 0.00004 0.00000 -0.00001 0.00003 0.00005 133 4XY 0.00000 0.00003 -0.00003 -0.00007 0.00002 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 10 H 1S 0.00001 0.00004 0.00003 0.00007 -0.00013 137 2S 0.00009 -0.00114 0.00019 0.00003 -0.00091 138 11 H 1S -0.00001 0.00003 0.00000 0.00004 0.00018 139 2S -0.00067 0.00010 -0.00004 0.00019 0.00192 140 12 O 1S 0.99269 0.00000 0.00000 -0.00001 0.00014 141 2S 0.02561 -0.00001 0.00000 -0.00004 0.00109 142 2PX -0.00016 0.00000 0.00000 -0.00001 0.00000 143 2PY 0.00103 0.00000 0.00000 0.00001 -0.00002 144 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 3S 0.01416 0.00010 0.00003 0.00031 -0.00608 146 3PX 0.00118 0.00005 0.00000 0.00014 -0.00228 147 3PY 0.00053 -0.00001 0.00001 -0.00004 -0.00165 148 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XX -0.00820 0.00000 0.00000 -0.00001 -0.00008 150 4YY -0.00828 -0.00001 0.00000 -0.00005 0.00029 151 4ZZ -0.00822 0.00000 0.00000 -0.00002 0.00085 152 4XY 0.00006 0.00000 0.00000 0.00001 -0.00063 153 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 13 H 1S 0.00041 0.00000 0.00000 0.00002 0.00017 156 2S -0.00101 0.00001 0.00000 -0.00002 -0.00032 157 14 H 1S -0.00011 -0.00001 0.00000 -0.00002 0.00016 158 2S -0.00047 -0.00005 -0.00004 -0.00024 0.00199 159 15 H 1S 0.00002 -0.00004 0.00002 0.00006 -0.00012 160 2S 0.00016 -0.00011 0.00022 0.00055 -0.00088 161 16 H 1S -0.00001 0.00016 0.00032 -0.00050 -0.00002 162 2S 0.00001 0.00001 -0.00058 -0.00089 0.00003 163 17 O 1S 0.00000 0.99267 0.00000 -0.00005 0.00001 164 2S 0.00001 0.02540 0.00000 0.00073 0.00002 165 2PX 0.00000 -0.00040 0.00001 -0.00004 -0.00002 166 2PY 0.00000 0.00109 -0.00002 -0.00001 0.00000 167 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 3S -0.00003 0.01559 0.00011 -0.00505 -0.00008 169 3PX 0.00000 -0.00088 0.00006 0.00132 0.00008 170 3PY -0.00001 0.00164 0.00001 -0.00209 -0.00001 171 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XX 0.00001 -0.00826 -0.00006 0.00036 0.00001 173 4YY 0.00000 -0.00791 -0.00003 0.00003 0.00002 174 4ZZ 0.00001 -0.00839 0.00000 0.00059 0.00003 175 4XY 0.00000 -0.00019 0.00005 0.00028 0.00000 176 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 177 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 178 18 H 1S 0.00000 0.00005 0.00000 -0.00018 0.00000 179 2S 0.00000 -0.00002 -0.00001 0.00036 0.00000 180 19 H 1S 0.00000 0.00005 0.00000 -0.00018 0.00000 181 2S 0.00000 -0.00002 -0.00001 0.00036 0.00000 182 20 H 1S 0.00001 0.00010 0.00001 -0.00022 -0.00001 183 2S -0.00001 0.00026 0.00009 -0.00020 0.00002 6 7 8 9 10 O O O O O Eigenvalues -- -10.23067 -10.19754 -10.19588 -10.19390 -10.18390 1 1 C 1S 0.00001 -0.00012 0.99289 0.00002 0.00001 2 2S -0.00006 -0.00004 0.05028 0.00000 -0.00005 3 2PX -0.00011 -0.00001 -0.00004 0.00001 -0.00001 4 2PY -0.00008 -0.00001 -0.00004 0.00001 -0.00001 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 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0.37179 100 4XX 0.00494 101 4YY 0.00435 102 4ZZ -0.02622 103 4XY 0.02396 104 4XZ 0.01238 105 4YZ 0.01003 106 8 C 1S 1.99186 107 2S 0.70642 108 2PX 0.75261 109 2PY 0.75467 110 2PZ 0.58818 111 3S 0.52722 112 3PX 0.18349 113 3PY 0.21607 114 3PZ 0.44486 115 4XX 0.00163 116 4YY 0.01419 117 4ZZ -0.02456 118 4XY 0.00976 119 4XZ 0.00614 120 4YZ 0.00216 121 9 C 1S 1.99190 122 2S 0.70857 123 2PX 0.78045 124 2PY 0.74141 125 2PZ 0.56611 126 3S 0.51847 127 3PX 0.20892 128 3PY 0.21767 129 3PZ 0.42285 130 4XX 0.01245 131 4YY 0.00257 132 4ZZ -0.02460 133 4XY 0.01109 134 4XZ 0.00316 135 4YZ 0.00567 136 10 H 1S 0.52160 137 2S 0.28826 138 11 H 1S 0.52950 139 2S 0.32571 140 12 O 1S 1.99226 141 2S 0.89868 142 2PX 0.82192 143 2PY 0.98532 144 2PZ 1.12311 145 3S 1.00835 146 3PX 0.43324 147 3PY 0.61691 148 3PZ 0.74076 149 4XX 0.02062 150 4YY -0.00236 151 4ZZ -0.01399 152 4XY 0.01479 153 4XZ 0.00207 154 4YZ 0.00383 155 13 H 1S 0.47611 156 2S 0.11833 157 14 H 1S 0.53263 158 2S 0.34789 159 15 H 1S 0.53380 160 2S 0.34519 161 16 H 1S 0.51121 162 2S 0.16229 163 17 O 1S 1.99243 164 2S 0.90055 165 2PX 1.08348 166 2PY 0.93243 167 2PZ 0.86426 168 3S 1.05155 169 3PX 0.65625 170 3PY 0.44764 171 3PZ 0.57494 172 4XX -0.01286 173 4YY -0.00158 174 4ZZ -0.01051 175 4XY 0.00776 176 4XZ 0.00145 177 4YZ 0.00870 178 18 H 1S 0.51947 179 2S 0.29114 180 19 H 1S 0.51947 181 2S 0.29114 182 20 H 1S 0.52853 183 2S 0.33004 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.316614 0.342817 -0.112276 0.006219 -0.000475 0.000001 2 C 0.342817 4.319466 0.265224 -0.028900 0.005121 -0.000077 3 N -0.112276 0.265224 7.246761 0.224460 -0.054652 0.005613 4 C 0.006219 -0.028900 0.224460 4.547823 0.510957 -0.016907 5 C -0.000475 0.005121 -0.054652 0.510957 5.050129 0.488124 6 C 0.000001 -0.000077 0.005613 -0.016907 0.488124 5.071038 7 C 0.000000 -0.000007 0.000233 -0.035424 -0.010196 0.501972 8 C 0.000006 0.000436 0.005131 -0.019408 -0.039086 -0.064431 9 C 0.000457 -0.003090 -0.063527 0.557907 -0.061147 -0.041157 10 H 0.000495 0.002275 -0.012398 -0.027706 0.006000 0.000121 11 H 0.000000 -0.000002 -0.000091 0.003580 0.000324 0.006993 12 O 0.000000 0.000000 0.000000 0.000176 0.004809 -0.060097 13 H 0.000000 0.000000 0.000000 -0.000030 0.000583 -0.004759 14 H 0.000000 0.000001 -0.000099 0.003531 -0.033917 0.343968 15 H 0.000002 0.000066 -0.009686 -0.044494 0.340542 -0.032359 16 H 0.002784 -0.017774 0.292492 -0.028476 -0.005748 0.000048 17 O -0.079019 0.579924 -0.084989 -0.004180 0.000304 -0.000002 18 H 0.362290 -0.019981 0.001237 -0.000113 0.000007 0.000000 19 H 0.362290 -0.019981 0.001237 -0.000113 0.000007 0.000000 20 H 0.338143 -0.027178 0.006518 0.000298 -0.000020 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000006 0.000457 0.000495 0.000000 0.000000 2 C -0.000007 0.000436 -0.003090 0.002275 -0.000002 0.000000 3 N 0.000233 0.005131 -0.063527 -0.012398 -0.000091 0.000000 4 C -0.035424 -0.019408 0.557907 -0.027706 0.003580 0.000176 5 C -0.010196 -0.039086 -0.061147 0.006000 0.000324 0.004809 6 C 0.501972 -0.064431 -0.041157 0.000121 0.006993 -0.060097 7 C 4.490459 0.537107 -0.017327 0.004036 -0.036813 0.283514 8 C 0.537107 4.989972 0.493097 -0.039224 0.348800 -0.050444 9 C -0.017327 0.493097 4.995295 0.340296 -0.040068 0.002835 10 H 0.004036 -0.039224 0.340296 0.515765 -0.005612 -0.000043 11 H -0.036813 0.348800 -0.040068 -0.005612 0.579934 -0.001335 12 O 0.283514 -0.050444 0.002835 -0.000043 -0.001335 8.229099 13 H -0.031674 0.006237 -0.000164 0.000004 -0.000328 0.242423 14 H -0.043590 0.005241 0.000556 0.000010 -0.000187 -0.005381 15 H 0.003195 0.000471 0.006071 -0.000159 0.000015 -0.000054 16 H -0.000023 -0.000022 0.005211 -0.000179 0.000003 0.000000 17 O -0.000005 0.000820 -0.008529 0.026198 -0.000001 0.000000 18 H 0.000000 0.000000 0.000003 -0.000003 0.000000 0.000000 19 H 0.000000 0.000000 0.000003 -0.000003 0.000000 0.000000 20 H 0.000000 0.000000 -0.000032 -0.000018 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000002 0.002784 -0.079019 0.362290 2 C 0.000000 0.000001 0.000066 -0.017774 0.579924 -0.019981 3 N 0.000000 -0.000099 -0.009686 0.292492 -0.084989 0.001237 4 C -0.000030 0.003531 -0.044494 -0.028476 -0.004180 -0.000113 5 C 0.000583 -0.033917 0.340542 -0.005748 0.000304 0.000007 6 C -0.004759 0.343968 -0.032359 0.000048 -0.000002 0.000000 7 C -0.031674 -0.043590 0.003195 -0.000023 -0.000005 0.000000 8 C 0.006237 0.005241 0.000471 -0.000022 0.000820 0.000000 9 C -0.000164 0.000556 0.006071 0.005211 -0.008529 0.000003 10 H 0.000004 0.000010 -0.000159 -0.000179 0.026198 -0.000003 11 H -0.000328 -0.000187 0.000015 0.000003 -0.000001 0.000000 12 O 0.242423 -0.005381 -0.000054 0.000000 0.000000 0.000000 13 H 0.375203 0.006958 -0.000016 0.000000 0.000000 0.000000 14 H 0.006958 0.609931 -0.006478 -0.000018 0.000000 0.000000 15 H -0.000016 -0.006478 0.613169 0.008722 0.000003 0.000000 16 H 0.000000 -0.000018 0.008722 0.410280 0.003349 -0.000112 17 O 0.000000 0.000000 0.000003 0.003349 8.058109 0.000687 18 H 0.000000 0.000000 0.000000 -0.000112 0.000687 0.516143 19 H 0.000000 0.000000 0.000000 -0.000112 0.000687 -0.023776 20 H 0.000000 0.000000 -0.000023 0.003077 0.003155 -0.025776 19 20 1 C 0.362290 0.338143 2 C -0.019981 -0.027178 3 N 0.001237 0.006518 4 C -0.000113 0.000298 5 C 0.000007 -0.000020 6 C 0.000000 0.000000 7 C 0.000000 0.000000 8 C 0.000000 0.000000 9 C 0.000003 -0.000032 10 H -0.000003 -0.000018 11 H 0.000000 0.000000 12 O 0.000000 0.000000 13 H 0.000000 0.000000 14 H 0.000000 0.000000 15 H 0.000000 -0.000023 16 H -0.000112 0.003077 17 O 0.000687 0.003155 18 H -0.023776 -0.025776 19 H 0.516143 -0.025776 20 H -0.025776 0.586210 Mulliken charges: 1 1 C -0.540347 2 C 0.601660 3 N -0.711188 4 C 0.350802 5 C -0.201666 6 C -0.198088 7 C 0.354542 8 C -0.174702 9 C -0.166688 10 H 0.190144 11 H 0.144788 12 O -0.645500 13 H 0.405562 14 H 0.119473 15 H 0.121013 16 H 0.326497 17 O -0.496508 18 H 0.189394 19 H 0.189394 20 H 0.141421 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020139 2 C 0.601660 3 N -0.384691 4 C 0.350802 5 C -0.080653 6 C -0.078616 7 C 0.354542 8 C -0.029914 9 C 0.023456 12 O -0.239939 17 O -0.496508 Electronic spatial extent (au): = 2252.8911 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1486 Y= 4.1603 Z= 0.0000 Tot= 4.6824 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.8353 YY= -58.0729 ZZ= -66.0157 XY= 3.8129 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.4726 YY= 2.2351 ZZ= -5.7077 XY= 3.8129 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -67.4337 YYY= 15.9567 ZZZ= 0.0000 XYY= 21.2929 XXY= 25.6182 XXZ= 0.0000 XZZ= 6.4346 YZZ= -0.3103 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1711.9158 YYYY= -754.9706 ZZZZ= -69.0440 XXXY= -287.9630 XXXZ= 0.0000 YYYX= -401.0286 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -481.2508 XXZZ= -345.7909 YYZZ= -148.8038 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -123.0199 N-N= 5.699398111683D+02 E-N=-2.340897226027D+03 KE= 5.106931428611D+02 Symmetry A' KE= 4.905523573678D+02 Symmetry A" KE= 2.014078549332D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.177012 29.025937 2 O -19.113091 29.026164 3 O -14.376588 21.955296 4 O -10.293002 15.886458 5 O -10.246136 15.884746 6 O -10.230667 15.882806 7 O -10.197543 15.879386 8 O -10.195881 15.880915 9 O -10.193904 15.880681 10 O -10.183902 15.874516 11 O -10.183301 15.885432 12 O -1.056438 2.542740 13 O -1.033528 2.461073 14 O -0.938939 2.078000 15 O -0.844468 1.602131 16 O -0.759044 1.602928 17 O -0.749665 1.588329 18 O -0.718087 1.671648 19 O -0.640366 1.567124 20 O -0.613362 1.612025 21 O -0.581644 1.720370 22 O -0.545389 1.283835 23 O -0.528430 1.710737 24 O -0.484041 1.599642 25 O -0.463317 1.572065 26 O -0.451517 1.109918 27 O -0.441635 1.341564 28 O -0.425963 1.310078 29 O -0.417135 1.527835 30 O -0.407593 1.289597 31 O -0.402080 1.694787 32 O -0.391337 1.832212 33 O -0.384853 1.425455 34 O -0.376992 1.917398 35 O -0.341764 1.624964 36 O -0.337631 1.614280 37 O -0.284710 1.838252 38 O -0.252328 1.122398 39 O -0.249012 2.352358 40 O -0.201283 1.670494 41 V -0.002744 1.405326 42 V -0.001318 1.690853 43 V 0.054902 1.891800 44 V 0.062810 1.039692 45 V 0.067428 1.269509 46 V 0.098518 1.184478 47 V 0.127380 1.050713 48 V 0.145553 1.060791 49 V 0.165406 1.143090 50 V 0.172521 1.393049 51 V 0.174492 1.306287 52 V 0.177238 1.514125 53 V 0.203188 1.993903 54 V 0.223683 1.494907 55 V 0.235458 2.160582 56 V 0.260784 2.310342 57 V 0.302660 1.778421 58 V 0.319477 1.731171 59 V 0.323638 1.836225 60 V 0.356100 1.934639 61 V 0.373379 2.078153 62 V 0.416795 2.249838 63 V 0.499388 2.007270 64 V 0.512904 1.990484 65 V 0.515244 2.172567 66 V 0.532015 1.891666 67 V 0.535496 2.132879 68 V 0.543351 1.680301 69 V 0.564839 2.305482 70 V 0.578813 2.226084 71 V 0.581401 1.950587 72 V 0.587708 2.234898 73 V 0.597747 2.088720 74 V 0.613617 2.581845 75 V 0.622024 2.432218 76 V 0.624207 2.112344 77 V 0.627593 1.987780 78 V 0.656085 2.382928 79 V 0.673813 2.198162 80 V 0.685372 2.778358 81 V 0.703719 2.195901 82 V 0.736354 2.618576 83 V 0.758086 2.591072 84 V 0.771808 2.365247 85 V 0.803717 2.496357 86 V 0.817279 2.718429 87 V 0.824235 2.770577 88 V 0.847394 2.827917 89 V 0.854759 2.789615 90 V 0.873051 2.682169 91 V 0.885522 2.609879 92 V 0.889935 2.711071 93 V 0.903127 2.850640 94 V 0.914740 2.609851 95 V 0.942217 2.479869 96 V 0.951088 2.649416 97 V 0.960588 3.393300 98 V 0.964226 2.461584 99 V 0.986641 2.559956 100 V 1.006504 2.398592 101 V 1.028280 2.602525 102 V 1.041734 3.454402 103 V 1.062925 2.734246 104 V 1.134028 2.540122 105 V 1.161133 2.401927 106 V 1.177443 2.421430 107 V 1.235541 2.881721 108 V 1.238707 2.388563 109 V 1.250498 2.755708 110 V 1.286447 2.458616 111 V 1.302341 2.893077 112 V 1.334913 2.512319 113 V 1.357305 2.834608 114 V 1.363521 2.500643 115 V 1.378680 2.532409 116 V 1.450544 2.626640 117 V 1.457123 2.636529 118 V 1.467306 2.661060 119 V 1.502236 2.711288 120 V 1.513720 2.713119 121 V 1.536970 2.728539 122 V 1.573469 2.933711 123 V 1.675249 2.875240 124 V 1.712597 2.977421 125 V 1.733985 2.820053 126 V 1.750136 3.090875 127 V 1.789712 3.122931 128 V 1.808435 3.337821 129 V 1.810054 2.832208 130 V 1.822378 3.355242 131 V 1.840509 3.171870 132 V 1.869950 3.052424 133 V 1.873498 3.133200 134 V 1.913700 3.106901 135 V 1.940475 3.167988 136 V 1.943461 3.426008 137 V 1.960321 3.423423 138 V 1.980320 3.477294 139 V 2.032874 3.239786 140 V 2.049842 3.518862 141 V 2.068670 3.640253 142 V 2.118804 3.591669 143 V 2.135091 3.563138 144 V 2.142421 3.337212 145 V 2.208177 3.557354 146 V 2.214956 3.624870 147 V 2.256793 3.730520 148 V 2.274203 3.538743 149 V 2.308608 3.561300 150 V 2.319755 4.030201 151 V 2.338653 3.599956 152 V 2.341172 3.875372 153 V 2.408178 3.851922 154 V 2.420010 3.693247 155 V 2.446094 4.054524 156 V 2.501025 3.748534 157 V 2.537752 4.220305 158 V 2.590569 4.364055 159 V 2.628706 4.149624 160 V 2.650523 3.932912 161 V 2.691731 4.606637 162 V 2.705902 3.986633 163 V 2.728282 4.502895 164 V 2.756551 4.546447 165 V 2.814846 4.543117 166 V 2.884272 4.646384 167 V 2.947944 4.794638 168 V 2.964261 4.737248 169 V 2.987325 4.979352 170 V 3.075375 4.979335 171 V 3.294020 5.276959 172 V 3.435197 5.306382 173 V 3.938472 10.668622 174 V 4.037624 10.415947 175 V 4.090518 10.191229 176 V 4.118679 10.303923 177 V 4.124797 10.442836 178 V 4.176258 10.453769 179 V 4.234029 10.492038 180 V 4.330821 10.174649 181 V 4.408527 10.384111 182 V 4.536903 10.551338 183 V 4.776112 10.559461 Total kinetic energy from orbitals= 5.106931428611D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/114348/Gau-29179.EIn" output file "/scratch/webmo-13362/114348/Gau-29179.EOu" message file "/scratch/webmo-13362/114348/Gau-29179.EMs" fchk file "/scratch/webmo-13362/114348/Gau-29179.EFC" mat. el file "/scratch/webmo-13362/114348/Gau-29179.EUF" Writing Wrt12E file "/scratch/webmo-13362/114348/Gau-29179.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 16836 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2016 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: C8H9O2N acetaminophen Cs NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 2.00000 -10.19586 2 C 1 s Val( 2s) 1.13748 -0.21394 3 C 1 s Ryd( 3s) 0.00030 1.40450 4 C 1 s Ryd( 4s) 0.00002 4.11595 5 C 1 px Val( 2p) 1.20807 -0.09882 6 C 1 px Ryd( 3p) 0.00164 0.61149 7 C 1 py Val( 2p) 1.14611 -0.08539 8 C 1 py Ryd( 3p) 0.00116 0.60818 9 C 1 pz Val( 2p) 1.26315 -0.10552 10 C 1 pz Ryd( 3p) 0.00051 0.60731 11 C 1 dxy Ryd( 3d) 0.00124 2.19546 12 C 1 dxz Ryd( 3d) 0.00137 2.15438 13 C 1 dyz Ryd( 3d) 0.00016 1.75419 14 C 1 dx2y2 Ryd( 3d) 0.00043 2.02485 15 C 1 dz2 Ryd( 3d) 0.00101 2.07652 16 C 2 s Cor( 1s) 2.00000 -10.29298 17 C 2 s Val( 2s) 0.78317 -0.07957 18 C 2 s Ryd( 3s) 0.00348 1.34281 19 C 2 s Ryd( 4s) 0.00031 3.45882 20 C 2 px Val( 2p) 0.84260 0.03183 21 C 2 px Ryd( 3p) 0.00698 0.75806 22 C 2 py Val( 2p) 0.84225 0.03418 23 C 2 py Ryd( 3p) 0.01633 0.86919 24 C 2 pz Val( 2p) 0.80360 -0.11111 25 C 2 pz Ryd( 3p) 0.00202 0.59777 26 C 2 dxy Ryd( 3d) 0.00260 2.55560 27 C 2 dxz Ryd( 3d) 0.00161 1.97492 28 C 2 dyz Ryd( 3d) 0.00193 2.07993 29 C 2 dx2y2 Ryd( 3d) 0.00278 2.44905 30 C 2 dz2 Ryd( 3d) 0.00042 2.29406 31 N 3 s Cor( 1s) 2.00000 -14.37654 32 N 3 s Val( 2s) 1.25239 -0.42403 33 N 3 s Ryd( 3s) 0.00062 1.63411 34 N 3 s Ryd( 4s) 0.00004 3.97169 35 N 3 px Val( 2p) 1.31592 -0.21618 36 N 3 px Ryd( 3p) 0.00154 1.22235 37 N 3 py Val( 2p) 1.37950 -0.23363 38 N 3 py Ryd( 3p) 0.00257 1.36295 39 N 3 pz Val( 2p) 1.66881 -0.25751 40 N 3 pz Ryd( 3p) 0.00223 0.78938 41 N 3 dxy Ryd( 3d) 0.00077 2.39466 42 N 3 dxz Ryd( 3d) 0.00061 1.89029 43 N 3 dyz Ryd( 3d) 0.00016 1.73812 44 N 3 dx2y2 Ryd( 3d) 0.00123 2.43898 45 N 3 dz2 Ryd( 3d) 0.00119 2.20374 46 C 4 s Cor( 1s) 2.00000 -10.23064 47 C 4 s Val( 2s) 0.83694 -0.05477 48 C 4 s Ryd( 3s) 0.00066 1.02289 49 C 4 s Ryd( 4s) 0.00008 4.20846 50 C 4 px Val( 2p) 0.94552 0.00320 51 C 4 px Ryd( 3p) 0.00556 1.06853 52 C 4 py Val( 2p) 1.03299 -0.00449 53 C 4 py Ryd( 3p) 0.00481 1.04098 54 C 4 pz Val( 2p) 1.04189 -0.10695 55 C 4 pz Ryd( 3p) 0.00133 0.67243 56 C 4 dxy Ryd( 3d) 0.00113 2.47816 57 C 4 dxz Ryd( 3d) 0.00097 1.93811 58 C 4 dyz Ryd( 3d) 0.00083 1.94856 59 C 4 dx2y2 Ryd( 3d) 0.00075 2.51333 60 C 4 dz2 Ryd( 3d) 0.00052 2.34117 61 C 5 s Cor( 1s) 2.00000 -10.19750 62 C 5 s Val( 2s) 0.94996 -0.09088 63 C 5 s Ryd( 3s) 0.00053 1.28677 64 C 5 s Ryd( 4s) 0.00007 4.03585 65 C 5 px Val( 2p) 1.05856 -0.00529 66 C 5 px Ryd( 3p) 0.00334 0.73132 67 C 5 py Val( 2p) 1.18843 -0.05520 68 C 5 py Ryd( 3p) 0.00473 1.12368 69 C 5 pz Val( 2p) 1.04064 -0.11002 70 C 5 pz Ryd( 3p) 0.00059 0.61865 71 C 5 dxy Ryd( 3d) 0.00069 2.38680 72 C 5 dxz Ryd( 3d) 0.00065 1.93953 73 C 5 dyz Ryd( 3d) 0.00032 1.79550 74 C 5 dx2y2 Ryd( 3d) 0.00103 2.37444 75 C 5 dz2 Ryd( 3d) 0.00078 2.26945 76 C 6 s Cor( 1s) 2.00000 -10.19391 77 C 6 s Val( 2s) 0.96047 -0.09557 78 C 6 s Ryd( 3s) 0.00054 1.22518 79 C 6 s Ryd( 4s) 0.00008 4.08502 80 C 6 px Val( 2p) 1.17333 -0.04640 81 C 6 px Ryd( 3p) 0.00480 1.03213 82 C 6 py Val( 2p) 1.08781 -0.01885 83 C 6 py Ryd( 3p) 0.00380 0.81503 84 C 6 pz Val( 2p) 1.07386 -0.11077 85 C 6 pz Ryd( 3p) 0.00076 0.62097 86 C 6 dxy Ryd( 3d) 0.00079 2.37483 87 C 6 dxz Ryd( 3d) 0.00039 1.82135 88 C 6 dyz Ryd( 3d) 0.00057 1.91636 89 C 6 dx2y2 Ryd( 3d) 0.00094 2.36762 90 C 6 dz2 Ryd( 3d) 0.00081 2.27158 91 C 7 s Cor( 1s) 2.00000 -10.24611 92 C 7 s Val( 2s) 0.83629 -0.07089 93 C 7 s Ryd( 3s) 0.00108 1.23730 94 C 7 s Ryd( 4s) 0.00012 3.97669 95 C 7 px Val( 2p) 0.87296 -0.00493 96 C 7 px Ryd( 3p) 0.00353 0.89038 97 C 7 py Val( 2p) 0.96876 0.00543 98 C 7 py Ryd( 3p) 0.00710 0.93218 99 C 7 pz Val( 2p) 0.99098 -0.10650 100 C 7 pz Ryd( 3p) 0.00069 0.65143 101 C 7 dxy Ryd( 3d) 0.00167 2.45362 102 C 7 dxz Ryd( 3d) 0.00151 1.95123 103 C 7 dyz Ryd( 3d) 0.00107 1.95694 104 C 7 dx2y2 Ryd( 3d) 0.00132 2.47135 105 C 7 dz2 Ryd( 3d) 0.00055 2.33296 106 C 8 s Cor( 1s) 2.00000 -10.18369 107 C 8 s Val( 2s) 0.96548 -0.08565 108 C 8 s Ryd( 3s) 0.00054 1.27824 109 C 8 s Ryd( 4s) 0.00007 4.05437 110 C 8 px Val( 2p) 1.05660 0.00616 111 C 8 px Ryd( 3p) 0.00394 0.74328 112 C 8 py Val( 2p) 1.20513 -0.04217 113 C 8 py Ryd( 3p) 0.00513 1.13365 114 C 8 pz Val( 2p) 1.03225 -0.09739 115 C 8 pz Ryd( 3p) 0.00076 0.63340 116 C 8 dxy Ryd( 3d) 0.00075 2.39139 117 C 8 dxz Ryd( 3d) 0.00053 1.95461 118 C 8 dyz Ryd( 3d) 0.00042 1.80580 119 C 8 dx2y2 Ryd( 3d) 0.00099 2.38464 120 C 8 dz2 Ryd( 3d) 0.00077 2.27496 121 C 9 s Cor( 1s) 2.00000 -10.18348 122 C 9 s Val( 2s) 0.96119 -0.07690 123 C 9 s Ryd( 3s) 0.00058 1.29114 124 C 9 s Ryd( 4s) 0.00006 4.05875 125 C 9 px Val( 2p) 1.19901 -0.03216 126 C 9 px Ryd( 3p) 0.00440 1.10427 127 C 9 py Val( 2p) 1.07443 0.00448 128 C 9 py Ryd( 3p) 0.00430 0.85326 129 C 9 pz Val( 2p) 0.99387 -0.09333 130 C 9 pz Ryd( 3p) 0.00065 0.63998 131 C 9 dxy Ryd( 3d) 0.00079 2.41771 132 C 9 dxz Ryd( 3d) 0.00047 1.83499 133 C 9 dyz Ryd( 3d) 0.00051 1.92285 134 C 9 dx2y2 Ryd( 3d) 0.00098 2.39907 135 C 9 dz2 Ryd( 3d) 0.00076 2.29033 136 H 10 s Val( 1s) 0.71878 0.14982 137 H 10 s Ryd( 2s) 0.00153 0.68702 138 H 11 s Val( 1s) 0.74629 0.11552 139 H 11 s Ryd( 2s) 0.00102 0.60254 140 O 12 s Cor( 1s) 2.00000 -19.17698 141 O 12 s Val( 2s) 1.66262 -0.73107 142 O 12 s Ryd( 3s) 0.00030 2.17654 143 O 12 s Ryd( 4s) 0.00003 3.51725 144 O 12 px Val( 2p) 1.41767 -0.28488 145 O 12 px Ryd( 3p) 0.00181 1.23263 146 O 12 py Val( 2p) 1.71795 -0.31800 147 O 12 py Ryd( 3p) 0.00120 1.16116 148 O 12 pz Val( 2p) 1.87630 -0.30928 149 O 12 pz Ryd( 3p) 0.00134 0.96041 150 O 12 dxy Ryd( 3d) 0.00314 2.52807 151 O 12 dxz Ryd( 3d) 0.00014 1.84636 152 O 12 dyz Ryd( 3d) 0.00245 1.82566 153 O 12 dx2y2 Ryd( 3d) 0.00163 2.10192 154 O 12 dz2 Ryd( 3d) 0.00176 2.16394 155 H 13 s Val( 1s) 0.51360 0.12862 156 H 13 s Ryd( 2s) 0.00143 0.65216 157 H 14 s Val( 1s) 0.76545 0.08164 158 H 14 s Ryd( 2s) 0.00099 0.59421 159 H 15 s Val( 1s) 0.76803 0.08096 160 H 15 s Ryd( 2s) 0.00099 0.59353 161 H 16 s Val( 1s) 0.58230 0.12150 162 H 16 s Ryd( 2s) 0.00166 0.64155 163 O 17 s Cor( 1s) 2.00000 -19.11293 164 O 17 s Val( 2s) 1.69963 -0.64404 165 O 17 s Ryd( 3s) 0.00046 1.95773 166 O 17 s Ryd( 4s) 0.00005 3.67339 167 O 17 px Val( 2p) 1.81937 -0.23629 168 O 17 px Ryd( 3p) 0.00152 1.24519 169 O 17 py Val( 2p) 1.61297 -0.25278 170 O 17 py Ryd( 3p) 0.00052 1.36325 171 O 17 pz Val( 2p) 1.47280 -0.22320 172 O 17 pz Ryd( 3p) 0.00083 1.04594 173 O 17 dxy Ryd( 3d) 0.00363 2.30876 174 O 17 dxz Ryd( 3d) 0.00054 1.86151 175 O 17 dyz Ryd( 3d) 0.00335 1.99701 176 O 17 dx2y2 Ryd( 3d) 0.00372 2.32064 177 O 17 dz2 Ryd( 3d) 0.00113 2.09193 178 H 18 s Val( 1s) 0.73742 0.09416 179 H 18 s Ryd( 2s) 0.00083 0.64576 180 H 19 s Val( 1s) 0.73742 0.09416 181 H 19 s Ryd( 2s) 0.00083 0.64576 182 H 20 s Val( 1s) 0.77515 0.07049 183 H 20 s Ryd( 2s) 0.00087 0.65757 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.76265 2.00000 4.75481 0.00784 6.76265 C 2 0.68992 2.00000 3.27162 0.03847 5.31008 N 3 -0.62757 2.00000 5.61661 0.01095 7.62757 C 4 0.12604 2.00000 3.85733 0.01663 5.87396 C 5 -0.25032 2.00000 4.23759 0.01274 6.25032 C 6 -0.30895 2.00000 4.29547 0.01348 6.30895 C 7 0.31237 2.00000 3.66899 0.01864 5.68763 C 8 -0.27337 2.00000 4.25946 0.01391 6.27337 C 9 -0.24201 2.00000 4.22850 0.01351 6.24201 H 10 0.27970 0.00000 0.71878 0.00153 0.72030 H 11 0.25269 0.00000 0.74629 0.00102 0.74731 O 12 -0.68833 2.00000 6.67453 0.01380 8.68833 H 13 0.48497 0.00000 0.51360 0.00143 0.51503 H 14 0.23355 0.00000 0.76545 0.00099 0.76645 H 15 0.23097 0.00000 0.76803 0.00099 0.76903 H 16 0.41604 0.00000 0.58230 0.00166 0.58396 O 17 -0.62052 2.00000 6.60477 0.01575 8.62052 H 18 0.26175 0.00000 0.73742 0.00083 0.73825 H 19 0.26175 0.00000 0.73742 0.00083 0.73825 H 20 0.22397 0.00000 0.77515 0.00087 0.77603 ==================================================================== * Total * 0.00000 21.99998 57.81412 0.18590 80.00000 Natural Population --------------------------------------------------------- Core 21.99998 ( 99.9999% of 22) Valence 57.81412 ( 99.6795% of 58) Natural Minimal Basis 79.81410 ( 99.7676% of 80) Natural Rydberg Basis 0.18590 ( 0.2324% of 80) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.14)2p( 3.62) C 2 [core]2s( 0.78)2p( 2.49)3p( 0.03)3d( 0.01) N 3 [core]2s( 1.25)2p( 4.36)3p( 0.01) C 4 [core]2s( 0.84)2p( 3.02)3p( 0.01) C 5 [core]2s( 0.95)2p( 3.29)3p( 0.01) C 6 [core]2s( 0.96)2p( 3.34)3p( 0.01) C 7 [core]2s( 0.84)2p( 2.83)3p( 0.01)3d( 0.01) C 8 [core]2s( 0.97)2p( 3.29)3p( 0.01) C 9 [core]2s( 0.96)2p( 3.27)3p( 0.01) H 10 1s( 0.72) H 11 1s( 0.75) O 12 [core]2s( 1.66)2p( 5.01)3d( 0.01) H 13 1s( 0.51) H 14 1s( 0.77) H 15 1s( 0.77) H 16 1s( 0.58) O 17 [core]2s( 1.70)2p( 4.91)3d( 0.01) H 18 1s( 0.74) H 19 1s( 0.74) H 20 1s( 0.78) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 76.28128 3.71872 11 22 0 7 5 4 2 2 1.87 76.16336 3.83664 11 21 0 8 5 4 3 2 1.86 76.16336 3.83664 11 21 0 8 4 4 4 2 1.80 76.29207 3.70793 11 22 0 7 3 4 5 2 1.72 76.89942 3.10058 11 23 0 6 2 4 6 2 1.70 77.56423 2.43577 11 24 0 5 1 4 7 2 1.67 77.56423 2.43577 11 24 0 5 1 4 8 2 1.66 78.04210 1.95790 11 24 0 5 0 4 9 2 1.63 78.04210 1.95790 11 24 0 5 0 4 10 2 1.62 78.04210 1.95790 11 24 0 5 0 4 11 2 1.51 78.04210 1.95790 11 24 0 5 0 4 12 2 1.50 78.04210 1.95790 11 24 0 5 0 4 13 2 1.48 77.53579 2.46421 11 23 0 6 0 5 14 2 1.47 77.02008 2.97992 11 22 0 7 0 5 15 2 1.44 77.02008 2.97992 11 22 0 7 0 5 16 2 1.43 77.02008 2.97992 11 22 0 7 0 5 17 2 1.42 76.44783 3.55217 11 21 0 8 0 6 18 2 1.66 78.04210 1.95790 11 24 0 5 0 4 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 21.99998 (100.000% of 22) Valence Lewis 56.04212 ( 96.624% of 58) ================== ============================= Total Lewis 78.04210 ( 97.553% of 80) ----------------------------------------------------- Valence non-Lewis 1.83675 ( 2.296% of 80) Rydberg non-Lewis 0.12115 ( 0.151% of 80) ================== ============================= Total non-Lewis 1.95790 ( 2.447% of 80) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (2.00000) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (2.00000) CR ( 1) N 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 1) C 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (2.00000) CR ( 1) C 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (2.00000) CR ( 1) C 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (2.00000) CR ( 1) C 7 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (2.00000) CR ( 1) C 8 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (2.00000) CR ( 1) C 9 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (2.00000) CR ( 1) O 12 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (2.00000) CR ( 1) O 17 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.66912) LP ( 1) N 3 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 -0.0109 0.0000 0.0078 -0.0022 0.0000 0.0000 13. (1.98000) LP ( 1) O 12 s( 45.40%)p 1.20( 54.52%)d 0.00( 0.08%) 0.0000 0.6738 0.0043 0.0001 -0.0397 -0.0017 -0.7373 0.0072 0.0000 0.0000 -0.0027 0.0000 0.0000 0.0264 0.0087 14. (1.87890) LP ( 2) O 12 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 -0.0101 0.0000 0.0024 0.0357 0.0000 0.0000 15. (1.97506) LP ( 1) O 17 s( 58.95%)p 0.70( 41.00%)d 0.00( 0.04%) 0.0000 0.7678 0.0073 -0.0010 0.2459 0.0000 -0.5912 0.0007 0.0000 0.0000 0.0134 0.0000 0.0000 0.0119 0.0113 16. (1.86070) LP ( 2) O 17 s( 0.01%)p 1.00( 99.80%)d 0.00( 0.19%) 0.0000 0.0085 0.0049 0.0016 -0.9262 -0.0105 -0.3743 -0.0053 0.0000 0.0000 -0.0302 0.0000 0.0000 0.0313 -0.0006 17. (1.98673) BD ( 1) C 1- C 2 ( 51.26%) 0.7160* C 1 s( 27.05%)p 2.69( 72.88%)d 0.00( 0.07%) 0.0000 0.5201 -0.0020 -0.0025 -0.5529 0.0029 -0.6505 -0.0048 0.0000 0.0000 0.0233 0.0000 0.0000 -0.0034 -0.0116 ( 48.74%) 0.6981* C 2 s( 35.59%)p 1.81( 64.35%)d 0.00( 0.06%) 0.0000 0.5960 0.0248 -0.0033 0.5047 0.0022 0.6231 -0.0245 0.0000 0.0000 0.0196 0.0000 0.0000 -0.0115 -0.0083 18. (1.97799) BD ( 1) C 1- H 18 ( 62.89%) 0.7930* C 1 s( 23.99%)p 3.17( 75.93%)d 0.00( 0.08%) 0.0000 0.4898 0.0002 0.0007 0.5080 0.0033 -0.0407 0.0099 0.7067 -0.0025 -0.0022 0.0223 -0.0049 0.0069 0.0147 ( 37.11%) 0.6092* H 18 s(100.00%) 1.0000 0.0005 19. (1.97799) BD ( 1) C 1- H 19 ( 62.89%) 0.7930* C 1 s( 23.99%)p 3.17( 75.93%)d 0.00( 0.08%) 0.0000 0.4898 0.0002 0.0007 0.5080 0.0033 -0.0407 0.0099 -0.7067 0.0025 -0.0022 -0.0223 0.0049 0.0069 0.0147 ( 37.11%) 0.6092* H 19 s(100.00%) 1.0000 0.0005 20. (1.98993) BD ( 1) C 1- H 20 ( 61.26%) 0.7827* C 1 s( 24.95%)p 3.00( 74.96%)d 0.00( 0.08%) 0.0000 0.4995 -0.0014 0.0006 -0.4207 0.0137 0.7565 0.0095 0.0000 0.0000 -0.0217 0.0000 0.0000 -0.0111 -0.0159 ( 38.74%) 0.6224* H 20 s(100.00%) 1.0000 0.0010 21. (1.99172) BD ( 1) C 2- N 3 ( 36.37%) 0.6031* C 2 s( 31.30%)p 2.19( 68.57%)d 0.00( 0.13%) 0.0000 0.5594 -0.0057 0.0038 -0.8177 -0.0229 0.1285 0.0059 0.0000 0.0000 -0.0138 0.0000 0.0000 0.0292 -0.0154 ( 63.63%) 0.7977* N 3 s( 37.07%)p 1.70( 62.86%)d 0.00( 0.06%) 0.0000 0.6089 -0.0032 0.0018 0.7662 0.0087 -0.2033 0.0098 0.0000 0.0000 -0.0092 0.0000 0.0000 0.0168 -0.0164 22. (1.99486) BD ( 1) C 2- O 17 ( 34.78%) 0.5898* C 2 s( 33.00%)p 2.03( 66.84%)d 0.00( 0.15%) 0.0000 0.5737 -0.0298 0.0031 0.2704 0.0254 -0.7690 -0.0570 0.0000 0.0000 -0.0210 0.0000 0.0000 -0.0283 -0.0163 ( 65.22%) 0.8076* O 17 s( 41.02%)p 1.43( 58.67%)d 0.01( 0.31%) 0.0000 0.6403 -0.0135 0.0019 -0.2820 0.0040 0.7121 -0.0109 0.0000 0.0000 -0.0344 0.0000 0.0000 -0.0351 -0.0258 23. (1.99242) BD ( 2) C 2- O 17 ( 30.26%) 0.5501* C 2 s( 0.00%)p 1.00( 99.75%)d 0.00( 0.25%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9979 -0.0420 0.0000 0.0166 -0.0472 0.0000 0.0000 ( 69.74%) 0.8351* O 17 s( 0.00%)p 1.00( 99.73%)d 0.00( 0.27%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9986 -0.0120 0.0000 -0.0194 0.0482 0.0000 0.0000 24. (1.98681) BD ( 1) N 3- C 4 ( 61.71%) 0.7856* N 3 s( 36.60%)p 1.73( 63.35%)d 0.00( 0.06%) 0.0000 0.6049 -0.0025 0.0013 -0.6150 -0.0059 -0.5051 0.0064 0.0000 0.0000 0.0163 0.0000 0.0000 0.0038 -0.0173 ( 38.29%) 0.6188* C 4 s( 27.97%)p 2.57( 71.93%)d 0.00( 0.10%) 0.0000 0.5286 -0.0180 -0.0004 0.6900 0.0139 0.4926 0.0192 0.0000 0.0000 0.0251 0.0000 0.0000 0.0066 -0.0181 25. (1.98468) BD ( 1) N 3- H 16 ( 71.21%) 0.8439* N 3 s( 26.22%)p 2.81( 73.70%)d 0.00( 0.08%) 0.0000 0.5120 0.0017 -0.0031 -0.1846 0.0021 0.8383 0.0081 0.0000 0.0000 -0.0089 0.0000 0.0000 -0.0196 -0.0193 ( 28.79%) 0.5366* H 16 s(100.00%) 1.0000 0.0054 26. (1.97567) BD ( 1) C 4- C 5 ( 50.79%) 0.7126* C 4 s( 35.35%)p 1.83( 64.60%)d 0.00( 0.05%) 0.0000 0.5946 0.0027 0.0000 -0.7161 0.0131 0.3644 0.0159 0.0000 0.0000 -0.0159 0.0000 0.0000 0.0082 -0.0130 ( 49.21%) 0.7015* C 5 s( 35.34%)p 1.83( 64.59%)d 0.00( 0.07%) 0.0000 0.5945 -0.0044 0.0026 0.7390 0.0160 -0.3151 0.0164 0.0000 0.0000 -0.0152 0.0000 0.0000 0.0131 -0.0170 27. (1.67393) BD ( 2) C 4- C 5 ( 50.04%) 0.7074* C 4 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0134 0.0000 -0.0185 0.0025 0.0000 0.0000 ( 49.96%) 0.7068* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0093 0.0000 0.0132 -0.0157 0.0000 0.0000 28. (1.97400) BD ( 1) C 4- C 9 ( 51.49%) 0.7176* C 4 s( 36.54%)p 1.74( 63.42%)d 0.00( 0.04%) 0.0000 0.6044 0.0077 -0.0002 0.1005 0.0164 -0.7898 0.0048 0.0000 0.0000 -0.0041 0.0000 0.0000 -0.0159 -0.0123 ( 48.51%) 0.6965* C 9 s( 33.91%)p 1.95( 66.02%)d 0.00( 0.07%) 0.0000 0.5822 -0.0059 0.0023 -0.0314 0.0234 0.8115 0.0090 0.0000 0.0000 -0.0037 0.0000 0.0000 -0.0207 -0.0169 29. (1.97443) BD ( 1) C 5- C 6 ( 50.01%) 0.7072* C 5 s( 36.14%)p 1.77( 63.80%)d 0.00( 0.06%) 0.0000 0.6010 -0.0117 0.0003 -0.6689 -0.0303 -0.4351 0.0189 0.0000 0.0000 0.0178 0.0000 0.0000 0.0042 -0.0159 ( 49.99%) 0.7070* C 6 s( 36.31%)p 1.75( 63.63%)d 0.00( 0.06%) 0.0000 0.6024 -0.0129 0.0001 0.6492 -0.0036 0.4622 0.0344 0.0000 0.0000 0.0156 0.0000 0.0000 0.0095 -0.0163 30. (1.98114) BD ( 1) C 5- H 15 ( 61.62%) 0.7850* C 5 s( 28.43%)p 2.51( 71.50%)d 0.00( 0.08%) 0.0000 0.5330 0.0133 -0.0024 -0.0690 -0.0106 0.8426 -0.0099 0.0000 0.0000 -0.0032 0.0000 0.0000 -0.0219 -0.0163 ( 38.38%) 0.6195* H 15 s(100.00%) 1.0000 0.0012 31. (1.98096) BD ( 1) C 6- C 7 ( 50.13%) 0.7080* C 6 s( 34.88%)p 1.87( 65.05%)d 0.00( 0.07%) 0.0000 0.5906 -0.0024 0.0032 0.0258 -0.0303 -0.8055 -0.0122 0.0000 0.0000 -0.0027 0.0000 0.0000 -0.0201 -0.0171 ( 49.87%) 0.7062* C 7 s( 37.63%)p 1.66( 62.32%)d 0.00( 0.05%) 0.0000 0.6134 0.0074 -0.0006 -0.1172 -0.0176 0.7805 -0.0030 0.0000 0.0000 -0.0061 0.0000 0.0000 -0.0184 -0.0117 32. (1.66187) BD ( 2) C 6- C 7 ( 53.30%) 0.7301* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0138 0.0000 0.0112 -0.0175 0.0000 0.0000 ( 46.70%) 0.6834* C 7 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0171 0.0000 0.0080 0.0210 0.0000 0.0000 33. (1.98000) BD ( 1) C 6- H 14 ( 61.73%) 0.7857* C 6 s( 28.72%)p 2.48( 71.20%)d 0.00( 0.07%) 0.0000 0.5358 0.0121 -0.0030 -0.7593 0.0121 0.3680 0.0042 0.0000 0.0000 -0.0168 0.0000 0.0000 0.0141 -0.0163 ( 38.27%) 0.6187* H 14 s(100.00%) 1.0000 0.0012 34. (1.97544) BD ( 1) C 7- C 8 ( 50.39%) 0.7099* C 7 s( 36.96%)p 1.70( 62.99%)d 0.00( 0.05%) 0.0000 0.6079 0.0052 -0.0016 0.6996 -0.0194 -0.3734 -0.0255 0.0000 0.0000 -0.0166 0.0000 0.0000 0.0096 -0.0113 ( 49.61%) 0.7043* C 8 s( 34.43%)p 1.90( 65.50%)d 0.00( 0.07%) 0.0000 0.5867 -0.0070 0.0019 -0.7412 -0.0246 0.3233 -0.0213 0.0000 0.0000 -0.0163 0.0000 0.0000 0.0128 -0.0167 35. (1.99483) BD ( 1) C 7- O 12 ( 33.02%) 0.5746* C 7 s( 25.17%)p 2.97( 74.66%)d 0.01( 0.17%) 0.0000 0.5012 -0.0221 0.0045 -0.7036 -0.0254 -0.4998 -0.0324 0.0000 0.0000 0.0339 0.0000 0.0000 0.0119 -0.0211 ( 66.98%) 0.8184* O 12 s( 34.28%)p 1.91( 65.57%)d 0.00( 0.14%) 0.0000 0.5855 0.0008 0.0018 0.6369 0.0044 0.5001 -0.0016 0.0000 0.0000 0.0294 0.0000 0.0000 -0.0057 -0.0234 36. (1.97429) BD ( 1) C 8- C 9 ( 50.05%) 0.7075* C 8 s( 36.23%)p 1.76( 63.71%)d 0.00( 0.06%) 0.0000 0.6019 -0.0097 0.0006 0.6669 0.0292 0.4372 -0.0200 0.0000 0.0000 0.0184 0.0000 0.0000 0.0034 -0.0160 ( 49.95%) 0.7068* C 9 s( 35.77%)p 1.79( 64.17%)d 0.00( 0.06%) 0.0000 0.5979 -0.0125 -0.0001 -0.6587 0.0048 -0.4543 -0.0374 0.0000 0.0000 0.0160 0.0000 0.0000 0.0104 -0.0158 37. (1.70061) BD ( 2) C 8- C 9 ( 51.40%) 0.7169* C 8 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0137 0.0000 0.0074 0.0205 0.0000 0.0000 ( 48.60%) 0.6971* C 9 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0101 0.0000 -0.0231 -0.0003 0.0000 0.0000 38. (1.97967) BD ( 1) C 8- H 11 ( 62.67%) 0.7917* C 8 s( 29.25%)p 2.42( 70.68%)d 0.00( 0.07%) 0.0000 0.5406 0.0132 -0.0022 0.0618 0.0037 -0.8384 0.0092 0.0000 0.0000 -0.0015 0.0000 0.0000 -0.0210 -0.0158 ( 37.33%) 0.6110* H 11 s(100.00%) 1.0000 0.0015 39. (1.97936) BD ( 1) C 9- H 10 ( 64.25%) 0.8016* C 9 s( 30.25%)p 2.30( 69.68%)d 0.00( 0.07%) 0.0000 0.5498 0.0146 -0.0015 0.7506 -0.0111 -0.3650 0.0011 0.0000 0.0000 -0.0158 0.0000 0.0000 0.0139 -0.0157 ( 35.75%) 0.5979* H 10 s(100.00%) 1.0000 0.0037 40. (1.98901) BD ( 1) O 12- H 13 ( 74.46%) 0.8629* O 12 s( 20.27%)p 3.92( 79.54%)d 0.01( 0.20%) 0.0000 0.4501 -0.0103 -0.0019 -0.7679 -0.0320 0.4521 -0.0153 0.0000 0.0000 -0.0364 0.0000 0.0000 -0.0068 -0.0243 ( 25.54%) 0.5053* H 13 s(100.00%) 1.0000 -0.0043 ---------------- non-Lewis ---------------------------------------------------- 41. (0.05619) BD*( 1) C 1- C 2 ( 48.74%) 0.6981* C 1 s( 27.05%)p 2.69( 72.88%)d 0.00( 0.07%) 0.0000 -0.5201 0.0020 0.0025 0.5529 -0.0029 0.6505 0.0048 0.0000 0.0000 -0.0233 0.0000 0.0000 0.0034 0.0116 ( 51.26%) -0.7160* C 2 s( 35.59%)p 1.81( 64.35%)d 0.00( 0.06%) 0.0000 -0.5960 -0.0248 0.0033 -0.5047 -0.0022 -0.6231 0.0245 0.0000 0.0000 -0.0196 0.0000 0.0000 0.0115 0.0083 42. (0.00530) BD*( 1) C 1- H 18 ( 37.11%) 0.6092* C 1 s( 23.99%)p 3.17( 75.93%)d 0.00( 0.08%) 0.0000 -0.4898 -0.0002 -0.0007 -0.5080 -0.0033 0.0407 -0.0099 -0.7067 0.0025 0.0022 -0.0223 0.0049 -0.0069 -0.0147 ( 62.89%) -0.7930* H 18 s(100.00%) -1.0000 -0.0005 43. (0.00530) BD*( 1) C 1- H 19 ( 37.11%) 0.6092* C 1 s( 23.99%)p 3.17( 75.93%)d 0.00( 0.08%) 0.0000 -0.4898 -0.0002 -0.0007 -0.5080 -0.0033 0.0407 -0.0099 0.7067 -0.0025 0.0022 0.0223 -0.0049 -0.0069 -0.0147 ( 62.89%) -0.7930* H 19 s(100.00%) -1.0000 -0.0005 44. (0.00687) BD*( 1) C 1- H 20 ( 38.74%) 0.6224* C 1 s( 24.95%)p 3.00( 74.96%)d 0.00( 0.08%) 0.0000 -0.4995 0.0014 -0.0006 0.4207 -0.0137 -0.7565 -0.0095 0.0000 0.0000 0.0217 0.0000 0.0000 0.0111 0.0159 ( 61.26%) -0.7827* H 20 s(100.00%) -1.0000 -0.0010 45. (0.07866) BD*( 1) C 2- N 3 ( 63.63%) 0.7977* C 2 s( 31.30%)p 2.19( 68.57%)d 0.00( 0.13%) 0.0000 0.5594 -0.0057 0.0038 -0.8177 -0.0229 0.1285 0.0059 0.0000 0.0000 -0.0138 0.0000 0.0000 0.0292 -0.0154 ( 36.37%) -0.6031* N 3 s( 37.07%)p 1.70( 62.86%)d 0.00( 0.06%) 0.0000 0.6089 -0.0032 0.0018 0.7662 0.0087 -0.2033 0.0098 0.0000 0.0000 -0.0092 0.0000 0.0000 0.0168 -0.0164 46. (0.01271) BD*( 1) C 2- O 17 ( 65.22%) 0.8076* C 2 s( 33.00%)p 2.03( 66.84%)d 0.00( 0.15%) 0.0000 0.5737 -0.0298 0.0031 0.2704 0.0254 -0.7690 -0.0570 0.0000 0.0000 -0.0210 0.0000 0.0000 -0.0283 -0.0163 ( 34.78%) -0.5898* O 17 s( 41.02%)p 1.43( 58.67%)d 0.01( 0.31%) 0.0000 0.6403 -0.0135 0.0019 -0.2820 0.0040 0.7121 -0.0109 0.0000 0.0000 -0.0344 0.0000 0.0000 -0.0351 -0.0258 47. (0.28782) BD*( 2) C 2- O 17 ( 69.74%) 0.8351* C 2 s( 0.00%)p 1.00( 99.75%)d 0.00( 0.25%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9979 -0.0420 0.0000 0.0166 -0.0472 0.0000 0.0000 ( 30.26%) -0.5501* O 17 s( 0.00%)p 1.00( 99.73%)d 0.00( 0.27%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9986 -0.0120 0.0000 -0.0194 0.0482 0.0000 0.0000 48. (0.02878) BD*( 1) N 3- C 4 ( 38.29%) 0.6188* N 3 s( 36.60%)p 1.73( 63.35%)d 0.00( 0.06%) 0.0000 -0.6049 0.0025 -0.0013 0.6150 0.0059 0.5051 -0.0064 0.0000 0.0000 -0.0163 0.0000 0.0000 -0.0038 0.0173 ( 61.71%) -0.7856* C 4 s( 27.97%)p 2.57( 71.93%)d 0.00( 0.10%) 0.0000 -0.5286 0.0180 0.0004 -0.6900 -0.0139 -0.4926 -0.0192 0.0000 0.0000 -0.0251 0.0000 0.0000 -0.0066 0.0181 49. (0.01532) BD*( 1) N 3- H 16 ( 28.79%) 0.5366* N 3 s( 26.22%)p 2.81( 73.70%)d 0.00( 0.08%) 0.0000 -0.5120 -0.0017 0.0031 0.1846 -0.0021 -0.8383 -0.0081 0.0000 0.0000 0.0089 0.0000 0.0000 0.0196 0.0193 ( 71.21%) -0.8439* H 16 s(100.00%) -1.0000 -0.0054 50. (0.01900) BD*( 1) C 4- C 5 ( 49.21%) 0.7015* C 4 s( 35.35%)p 1.83( 64.60%)d 0.00( 0.05%) 0.0000 -0.5946 -0.0027 0.0000 0.7161 -0.0131 -0.3644 -0.0159 0.0000 0.0000 0.0159 0.0000 0.0000 -0.0082 0.0130 ( 50.79%) -0.7126* C 5 s( 35.34%)p 1.83( 64.59%)d 0.00( 0.07%) 0.0000 -0.5945 0.0044 -0.0026 -0.7390 -0.0160 0.3151 -0.0164 0.0000 0.0000 0.0152 0.0000 0.0000 -0.0131 0.0170 51. (0.40899) BD*( 2) C 4- C 5 ( 49.96%) 0.7068* C 4 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9997 0.0134 0.0000 0.0185 -0.0025 0.0000 0.0000 ( 50.04%) -0.7074* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9997 0.0093 0.0000 -0.0132 0.0157 0.0000 0.0000 52. (0.02183) BD*( 1) C 4- C 9 ( 48.51%) 0.6965* C 4 s( 36.54%)p 1.74( 63.42%)d 0.00( 0.04%) 0.0000 0.6044 0.0077 -0.0002 0.1005 0.0164 -0.7898 0.0048 0.0000 0.0000 -0.0041 0.0000 0.0000 -0.0159 -0.0123 ( 51.49%) -0.7176* C 9 s( 33.91%)p 1.95( 66.02%)d 0.00( 0.07%) 0.0000 0.5822 -0.0059 0.0023 -0.0314 0.0234 0.8115 0.0090 0.0000 0.0000 -0.0037 0.0000 0.0000 -0.0207 -0.0169 53. (0.01234) BD*( 1) C 5- C 6 ( 49.99%) 0.7070* C 5 s( 36.14%)p 1.77( 63.80%)d 0.00( 0.06%) 0.0000 -0.6010 0.0117 -0.0003 0.6689 0.0303 0.4351 -0.0189 0.0000 0.0000 -0.0178 0.0000 0.0000 -0.0042 0.0159 ( 50.01%) -0.7072* C 6 s( 36.31%)p 1.75( 63.63%)d 0.00( 0.06%) 0.0000 -0.6024 0.0129 -0.0001 -0.6492 0.0036 -0.4622 -0.0344 0.0000 0.0000 -0.0156 0.0000 0.0000 -0.0095 0.0163 54. (0.01241) BD*( 1) C 5- H 15 ( 38.38%) 0.6195* C 5 s( 28.43%)p 2.51( 71.50%)d 0.00( 0.08%) 0.0000 -0.5330 -0.0133 0.0024 0.0690 0.0106 -0.8426 0.0099 0.0000 0.0000 0.0032 0.0000 0.0000 0.0219 0.0163 ( 61.62%) -0.7850* H 15 s(100.00%) -1.0000 -0.0012 55. (0.02627) BD*( 1) C 6- C 7 ( 49.87%) 0.7062* C 6 s( 34.88%)p 1.87( 65.05%)d 0.00( 0.07%) 0.0000 -0.5906 0.0024 -0.0032 -0.0258 0.0303 0.8055 0.0122 0.0000 0.0000 0.0027 0.0000 0.0000 0.0201 0.0171 ( 50.13%) -0.7080* C 7 s( 37.63%)p 1.66( 62.32%)d 0.00( 0.05%) 0.0000 -0.6134 -0.0074 0.0006 0.1172 0.0176 -0.7805 0.0030 0.0000 0.0000 0.0061 0.0000 0.0000 0.0184 0.0117 56. (0.40374) BD*( 2) C 6- C 7 ( 46.70%) 0.6834* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9997 0.0138 0.0000 -0.0112 0.0175 0.0000 0.0000 ( 53.30%) -0.7301* C 7 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9996 0.0171 0.0000 -0.0080 -0.0210 0.0000 0.0000 57. (0.01236) BD*( 1) C 6- H 14 ( 38.27%) 0.6187* C 6 s( 28.72%)p 2.48( 71.20%)d 0.00( 0.07%) 0.0000 -0.5358 -0.0121 0.0030 0.7593 -0.0121 -0.3680 -0.0042 0.0000 0.0000 0.0168 0.0000 0.0000 -0.0141 0.0163 ( 61.73%) -0.7857* H 14 s(100.00%) -1.0000 -0.0012 58. (0.02466) BD*( 1) C 7- C 8 ( 49.61%) 0.7043* C 7 s( 36.96%)p 1.70( 62.99%)d 0.00( 0.05%) 0.0000 0.6079 0.0052 -0.0016 0.6996 -0.0194 -0.3734 -0.0255 0.0000 0.0000 -0.0166 0.0000 0.0000 0.0096 -0.0113 ( 50.39%) -0.7099* C 8 s( 34.43%)p 1.90( 65.50%)d 0.00( 0.07%) 0.0000 0.5867 -0.0070 0.0019 -0.7412 -0.0246 0.3233 -0.0213 0.0000 0.0000 -0.0163 0.0000 0.0000 0.0128 -0.0167 59. (0.02290) BD*( 1) C 7- O 12 ( 66.98%) 0.8184* C 7 s( 25.17%)p 2.97( 74.66%)d 0.01( 0.17%) 0.0000 0.5012 -0.0221 0.0045 -0.7036 -0.0254 -0.4998 -0.0324 0.0000 0.0000 0.0339 0.0000 0.0000 0.0119 -0.0211 ( 33.02%) -0.5746* O 12 s( 34.28%)p 1.91( 65.57%)d 0.00( 0.14%) 0.0000 0.5855 0.0008 0.0018 0.6369 0.0044 0.5001 -0.0016 0.0000 0.0000 0.0294 0.0000 0.0000 -0.0057 -0.0234 60. (0.01206) BD*( 1) C 8- C 9 ( 49.95%) 0.7068* C 8 s( 36.23%)p 1.76( 63.71%)d 0.00( 0.06%) 0.0000 0.6019 -0.0097 0.0006 0.6669 0.0292 0.4372 -0.0200 0.0000 0.0000 0.0184 0.0000 0.0000 0.0034 -0.0160 ( 50.05%) -0.7075* C 9 s( 35.77%)p 1.79( 64.17%)d 0.00( 0.06%) 0.0000 0.5979 -0.0125 -0.0001 -0.6587 0.0048 -0.4543 -0.0374 0.0000 0.0000 0.0160 0.0000 0.0000 0.0104 -0.0158 61. (0.32648) BD*( 2) C 8- C 9 ( 48.60%) 0.6971* C 8 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9997 0.0137 0.0000 -0.0074 -0.0205 0.0000 0.0000 ( 51.40%) -0.7169* C 9 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9997 0.0101 0.0000 0.0231 0.0003 0.0000 0.0000 62. (0.01173) BD*( 1) C 8- H 11 ( 37.33%) 0.6110* C 8 s( 29.25%)p 2.42( 70.68%)d 0.00( 0.07%) 0.0000 -0.5406 -0.0132 0.0022 -0.0618 -0.0037 0.8384 -0.0092 0.0000 0.0000 0.0015 0.0000 0.0000 0.0210 0.0158 ( 62.67%) -0.7917* H 11 s(100.00%) -1.0000 -0.0015 63. (0.01741) BD*( 1) C 9- H 10 ( 35.75%) 0.5979* C 9 s( 30.25%)p 2.30( 69.68%)d 0.00( 0.07%) 0.0000 -0.5498 -0.0146 0.0015 -0.7506 0.0111 0.3650 -0.0011 0.0000 0.0000 0.0158 0.0000 0.0000 -0.0139 0.0157 ( 64.25%) -0.8016* H 10 s(100.00%) -1.0000 -0.0037 64. (0.00763) BD*( 1) O 12- H 13 ( 25.54%) 0.5053* O 12 s( 20.27%)p 3.92( 79.54%)d 0.01( 0.20%) 0.0000 -0.4501 0.0103 0.0019 0.7679 0.0320 -0.4521 0.0153 0.0000 0.0000 0.0364 0.0000 0.0000 0.0068 0.0243 ( 74.46%) -0.8629* H 13 s(100.00%) -1.0000 0.0043 65. (0.00184) RY ( 1) C 1 s( 3.25%)p29.40( 95.42%)d 0.41( 1.33%) 0.0000 -0.0031 0.1801 0.0001 0.0085 0.8280 -0.0003 -0.5183 0.0000 0.0000 0.0652 0.0000 0.0000 -0.0916 0.0262 66. (0.00069) RY ( 2) C 1 s( 32.99%)p 1.45( 47.68%)d 0.59( 19.32%) 0.0000 -0.0096 0.5737 0.0264 -0.0119 0.2938 0.0002 0.6248 0.0000 0.0000 0.1777 0.0000 0.0000 0.3951 0.0743 67. (0.00056) RY ( 3) C 1 s( 0.00%)p 1.00( 84.90%)d 0.18( 15.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0065 0.9214 0.0000 -0.1759 -0.3465 0.0000 0.0000 68. (0.00018) RY ( 4) C 1 s( 0.00%)p 1.00( 10.31%)d 8.70( 89.69%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0228 0.3204 0.0000 0.8484 0.4209 0.0000 0.0000 69. (0.00009) RY ( 5) C 1 s( 2.81%)p13.17( 37.03%)d21.40( 60.16%) 70. (0.00003) RY ( 6) C 1 s( 66.83%)p 0.19( 12.45%)d 0.31( 20.72%) 71. (0.00002) RY ( 7) C 1 s( 2.95%)p 0.77( 2.25%)d32.18( 94.80%) 72. (0.00000) RY ( 8) C 1 s( 77.60%)p 0.04( 3.33%)d 0.25( 19.07%) 73. (0.00000) RY ( 9) C 1 s( 0.00%)p 1.00( 4.89%)d19.46( 95.11%) 74. (0.00000) RY (10) C 1 s( 13.60%)p 0.15( 2.01%)d 6.20( 84.39%) 75. (0.01612) RY ( 1) C 2 s( 11.16%)p 7.93( 88.48%)d 0.03( 0.36%) 0.0000 0.0408 0.3275 0.0521 0.0352 -0.3142 -0.0432 0.8849 0.0000 0.0000 -0.0541 0.0000 0.0000 -0.0106 -0.0233 76. (0.00782) RY ( 2) C 2 s( 3.36%)p18.54( 62.27%)d10.23( 34.37%) 0.0000 0.0096 0.1693 -0.0697 -0.0367 0.7539 -0.0006 0.2302 0.0000 0.0000 0.4056 0.0000 0.0000 -0.4231 0.0126 77. (0.00426) RY ( 3) C 2 s( 0.00%)p 1.00( 22.07%)d 3.53( 77.93%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0610 -0.4659 0.0000 0.5696 -0.6744 0.0000 0.0000 78. (0.00203) RY ( 4) C 2 s( 2.81%)p12.97( 36.51%)d21.56( 60.68%) 0.0000 -0.0050 0.1677 0.0024 -0.0201 -0.5595 -0.0210 -0.2263 0.0000 0.0000 0.6511 0.0000 0.0000 -0.4277 -0.0028 79. (0.00117) RY ( 5) C 2 s( 0.00%)p 1.00( 54.41%)d 0.84( 45.59%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0226 0.7373 0.0000 0.6728 0.0569 0.0000 0.0000 80. (0.00094) RY ( 6) C 2 s( 42.04%)p 0.08( 3.57%)d 1.29( 54.38%) 0.0000 0.0048 0.6184 -0.1950 0.0059 0.0985 -0.0383 -0.1566 0.0000 0.0000 0.3096 0.0000 0.0000 0.6677 0.0467 81. (0.00020) RY ( 7) C 2 s( 87.57%)p 0.06( 4.95%)d 0.09( 7.48%) 0.0000 -0.0117 0.4670 0.8109 -0.0119 0.0744 0.0022 -0.2092 0.0000 0.0000 -0.2297 0.0000 0.0000 -0.1479 -0.0145 82. (0.00019) RY ( 8) C 2 s( 52.80%)p 0.08( 4.34%)d 0.81( 42.87%) 0.0000 0.0110 -0.4826 0.5431 0.0193 0.0553 -0.0054 0.1997 0.0000 0.0000 0.5090 0.0000 0.0000 0.4102 -0.0364 83. (0.00016) RY ( 9) C 2 s( 0.00%)p 1.00( 23.76%)d 3.21( 76.24%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0064 -0.4875 0.0000 0.4718 0.7347 0.0000 0.0000 84. (0.00000) RY (10) C 2 s( 0.36%)p 0.33( 0.12%)d99.99( 99.52%) 85. (0.00292) RY ( 1) N 3 s( 7.80%)p11.06( 86.24%)d 0.77( 5.97%) 0.0000 0.0134 0.2786 0.0125 0.0011 0.2885 -0.0064 -0.8826 0.0000 0.0000 -0.0894 0.0000 0.0000 -0.2263 0.0223 86. (0.00225) RY ( 2) N 3 s( 0.00%)p 1.00( 89.64%)d 0.12( 10.36%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0114 0.9467 0.0000 -0.2112 -0.2430 0.0000 0.0000 87. (0.00164) RY ( 3) N 3 s( 15.44%)p 4.87( 75.16%)d 0.61( 9.40%) 0.0000 0.0068 0.3929 0.0047 0.0034 -0.8415 0.0060 -0.2085 0.0000 0.0000 -0.1239 0.0000 0.0000 0.2774 0.0406 88. (0.00043) RY ( 4) N 3 s( 0.00%)p 1.00( 5.55%)d17.02( 94.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0049 0.2355 0.0000 0.9690 0.0750 0.0000 0.0000 89. (0.00028) RY ( 5) N 3 s( 40.98%)p 0.19( 7.74%)d 1.25( 51.28%) 0.0000 0.0015 0.6395 -0.0283 0.0058 0.2279 0.0109 0.1592 0.0000 0.0000 0.6818 0.0000 0.0000 0.1955 0.0987 90. (0.00009) RY ( 6) N 3 s( 24.44%)p 0.78( 19.03%)d 2.31( 56.53%) 91. (0.00003) RY ( 7) N 3 s( 29.78%)p 0.28( 8.31%)d 2.08( 61.91%) 92. (0.00001) RY ( 8) N 3 s( 0.00%)p 1.00( 4.82%)d19.73( 95.18%) 93. (0.00001) RY ( 9) N 3 s( 53.34%)p 0.05( 2.85%)d 0.82( 43.81%) 94. (0.00000) RY (10) N 3 s( 28.34%)p 0.03( 0.76%)d 2.50( 70.90%) 95. (0.00647) RY ( 1) C 4 s( 0.01%)p99.99( 95.91%)d99.99( 4.08%) 0.0000 -0.0051 0.0098 -0.0030 0.0038 0.7706 0.0061 -0.6043 0.0000 0.0000 -0.1117 0.0000 0.0000 0.1678 0.0116 96. (0.00352) RY ( 2) C 4 s( 2.54%)p33.87( 85.88%)d 4.57( 11.58%) 0.0000 -0.0291 0.1557 0.0160 0.0074 0.5659 0.0007 0.7339 0.0000 0.0000 -0.2950 0.0000 0.0000 -0.1651 0.0391 97. (0.00193) RY ( 3) C 4 s( 0.00%)p 1.00( 49.71%)d 1.01( 50.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0187 0.7048 0.0000 0.5578 0.4379 0.0000 0.0000 98. (0.00074) RY ( 4) C 4 s( 0.00%)p 1.00( 1.34%)d73.73( 98.66%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0131 0.1149 0.0000 -0.6989 0.7058 0.0000 0.0000 99. (0.00039) RY ( 5) C 4 s( 79.27%)p 0.10( 7.92%)d 0.16( 12.81%) 0.0000 0.0152 0.8872 0.0732 0.0217 -0.1882 0.0208 -0.2071 0.0000 0.0000 -0.3090 0.0000 0.0000 -0.1461 0.1062 100. (0.00036) RY ( 6) C 4 s( 0.00%)p 1.00( 48.99%)d 1.04( 51.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0025 -0.6999 0.0000 0.4473 0.5568 0.0000 0.0000 101. (0.00017) RY ( 7) C 4 s( 36.47%)p 0.10( 3.67%)d 1.64( 59.86%) 0.0000 0.0039 -0.2837 0.5331 0.0001 -0.0084 0.0143 -0.1907 0.0000 0.0000 -0.1876 0.0000 0.0000 -0.7498 0.0356 102. (0.00010) RY ( 8) C 4 s( 24.65%)p 0.14( 3.36%)d 2.92( 71.99%) 103. (0.00002) RY ( 9) C 4 s( 56.12%)p 0.06( 3.26%)d 0.72( 40.62%) 104. (0.00001) RY (10) C 4 s( 1.08%)p 0.05( 0.06%)d91.63( 98.87%) 105. (0.00452) RY ( 1) C 5 s( 0.06%)p99.99( 93.76%)d98.87( 6.18%) 0.0000 -0.0149 -0.0033 0.0198 -0.0005 -0.0334 0.0273 0.9673 0.0000 0.0000 0.0240 0.0000 0.0000 0.2464 0.0217 106. (0.00219) RY ( 2) C 5 s( 0.29%)p99.99( 97.47%)d 7.64( 2.23%) 0.0000 -0.0135 0.0421 0.0311 0.0286 -0.9861 -0.0023 -0.0396 0.0000 0.0000 -0.1455 0.0000 0.0000 0.0338 -0.0039 107. (0.00079) RY ( 3) C 5 s( 0.00%)p 1.00( 1.12%)d88.29( 98.88%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0110 0.1053 0.0000 0.9915 0.0760 0.0000 0.0000 108. (0.00047) RY ( 4) C 5 s( 0.00%)p 1.00( 91.14%)d 0.10( 8.86%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0054 0.9547 0.0000 -0.0793 -0.2869 0.0000 0.0000 109. (0.00018) RY ( 5) C 5 s( 98.14%)p 0.00( 0.47%)d 0.01( 1.40%) 0.0000 0.0054 0.9286 0.3450 -0.0082 0.0628 -0.0142 -0.0210 0.0000 0.0000 -0.0628 0.0000 0.0000 0.0782 0.0626 110. (0.00007) RY ( 6) C 5 s( 12.35%)p 0.16( 1.95%)d 6.94( 85.70%) 111. (0.00003) RY ( 7) C 5 s( 84.16%)p 0.01( 1.13%)d 0.17( 14.70%) 112. (0.00002) RY ( 8) C 5 s( 4.15%)p 1.27( 5.29%)d21.80( 90.56%) 113. (0.00001) RY ( 9) C 5 s( 0.00%)p 1.00( 7.78%)d11.85( 92.22%) 114. (0.00000) RY (10) C 5 s( 0.94%)p 0.04( 0.04%)d99.99( 99.03%) 115. (0.00419) RY ( 1) C 6 s( 0.14%)p99.99( 94.45%)d37.49( 5.41%) 0.0000 -0.0150 -0.0117 0.0329 -0.0202 -0.9499 0.0245 0.2029 0.0000 0.0000 0.1516 0.0000 0.0000 -0.1742 0.0273 116. (0.00259) RY ( 2) C 6 s( 0.37%)p99.99( 97.85%)d 4.82( 1.78%) 0.0000 0.0117 0.0576 0.0158 0.0178 -0.2353 0.0296 -0.9601 0.0000 0.0000 -0.0441 0.0000 0.0000 0.1259 -0.0058 117. (0.00073) RY ( 3) C 6 s( 0.00%)p 1.00( 10.81%)d 8.25( 89.19%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0138 0.3285 0.0000 0.4593 0.8252 0.0000 0.0000 118. (0.00048) RY ( 4) C 6 s( 0.00%)p 1.00( 83.06%)d 0.20( 16.94%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0047 0.9114 0.0000 0.0751 -0.4047 0.0000 0.0000 119. (0.00024) RY ( 5) C 6 s( 77.88%)p 0.01( 0.40%)d 0.28( 21.72%) 0.0000 0.0009 0.8376 0.2780 0.0215 -0.0217 0.0061 0.0550 0.0000 0.0000 -0.4246 0.0000 0.0000 -0.1921 0.0040 120. (0.00008) RY ( 6) C 6 s( 21.45%)p 0.03( 0.70%)d 3.63( 77.86%) 121. (0.00006) RY ( 7) C 6 s( 58.71%)p 0.03( 1.88%)d 0.67( 39.40%) 122. (0.00002) RY ( 8) C 6 s( 0.00%)p 1.00( 6.17%)d15.20( 93.83%) 123. (0.00002) RY ( 9) C 6 s( 39.06%)p 0.12( 4.83%)d 1.44( 56.11%) 124. (0.00000) RY (10) C 6 s( 2.48%)p 0.00( 0.01%)d39.34( 97.51%) 125. (0.00620) RY ( 1) C 7 s( 3.21%)p29.54( 94.82%)d 0.61( 1.97%) 0.0000 0.0403 0.1639 0.0600 -0.0048 0.2442 -0.0252 0.9423 0.0000 0.0000 0.1283 0.0000 0.0000 -0.0565 -0.0084 126. (0.00257) RY ( 2) C 7 s( 2.45%)p32.39( 79.29%)d 7.46( 18.26%) 0.0000 -0.0180 0.1547 0.0148 -0.0137 -0.8529 -0.0080 0.2553 0.0000 0.0000 -0.4141 0.0000 0.0000 0.0767 0.0725 127. (0.00199) RY ( 3) C 7 s( 0.00%)p 1.00( 1.85%)d53.08( 98.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0171 0.1349 0.0000 0.7577 0.6383 0.0000 0.0000 128. (0.00126) RY ( 4) C 7 s( 33.93%)p 0.07( 2.32%)d 1.88( 63.75%) 0.0000 -0.0005 0.5821 0.0222 -0.0114 0.0150 -0.0253 -0.1489 0.0000 0.0000 -0.0412 0.0000 0.0000 -0.7955 0.0554 129. (0.00076) RY ( 5) C 7 s( 0.00%)p 1.00( 0.71%)d99.99( 99.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0092 0.0836 0.0000 -0.6508 0.7546 0.0000 0.0000 130. (0.00051) RY ( 6) C 7 s( 14.55%)p 1.37( 19.95%)d 4.50( 65.50%) 0.0000 0.0209 0.3660 0.1054 -0.0352 0.4401 -0.0104 -0.0667 0.0000 0.0000 -0.7133 0.0000 0.0000 0.3413 0.1723 131. (0.00024) RY ( 7) C 7 s( 0.00%)p 1.00( 97.49%)d 0.03( 2.51%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0205 0.9872 0.0000 -0.0483 -0.1508 0.0000 0.0000 132. (0.00011) RY ( 8) C 7 s( 77.36%)p 0.01( 0.41%)d 0.29( 22.23%) 0.0000 -0.0015 -0.4778 0.7385 0.0021 0.0456 -0.0045 0.0446 0.0000 0.0000 -0.3046 0.0000 0.0000 -0.3306 -0.1420 133. (0.00003) RY ( 9) C 7 s( 63.01%)p 0.05( 3.12%)d 0.54( 33.88%) 134. (0.00000) RY (10) C 7 s( 5.73%)p 0.02( 0.13%)d16.43( 94.14%) 135. (0.00479) RY ( 1) C 8 s( 0.11%)p99.99( 94.30%)d49.10( 5.59%) 0.0000 -0.0169 0.0133 0.0260 0.0101 -0.1444 -0.0276 -0.9598 0.0000 0.0000 0.0145 0.0000 0.0000 0.2346 0.0253 136. (0.00257) RY ( 2) C 8 s( 0.03%)p99.99( 98.18%)d53.08( 1.79%) 0.0000 0.0071 0.0164 -0.0041 0.0337 -0.9820 0.0066 0.1277 0.0000 0.0000 0.1006 0.0000 0.0000 -0.0878 -0.0089 137. (0.00062) RY ( 3) C 8 s( 0.00%)p 1.00( 2.97%)d32.70( 97.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0112 -0.1719 0.0000 0.9819 0.0789 0.0000 0.0000 138. (0.00051) RY ( 4) C 8 s( 0.00%)p 1.00( 93.64%)d 0.07( 6.36%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0080 0.9676 0.0000 0.1534 0.2002 0.0000 0.0000 139. (0.00021) RY ( 5) C 8 s( 98.46%)p 0.00( 0.04%)d 0.02( 1.50%) 0.0000 0.0032 0.9419 0.3121 0.0028 0.0084 0.0174 0.0067 0.0000 0.0000 -0.1110 0.0000 0.0000 -0.0483 0.0176 140. (0.00010) RY ( 6) C 8 s( 6.85%)p 0.31( 2.14%)d13.29( 91.01%) 0.0000 -0.0026 -0.0061 0.2616 -0.0281 0.1097 0.0025 -0.0929 0.0000 0.0000 0.8660 0.0000 0.0000 -0.3978 0.0425 141. (0.00004) RY ( 7) C 8 s( 82.98%)p 0.00( 0.20%)d 0.20( 16.82%) 142. (0.00003) RY ( 8) C 8 s( 0.00%)p 1.00( 3.44%)d28.05( 96.56%) 143. (0.00001) RY ( 9) C 8 s( 7.31%)p 0.63( 4.61%)d12.05( 88.08%) 144. (0.00000) RY (10) C 8 s( 4.35%)p 0.15( 0.64%)d21.86( 95.01%) 145. (0.00426) RY ( 1) C 9 s( 0.12%)p99.99( 94.22%)d45.24( 5.65%) 0.0000 0.0137 0.0232 -0.0228 -0.0241 -0.9176 0.0155 0.3154 0.0000 0.0000 -0.1651 0.0000 0.0000 0.1696 -0.0221 146. (0.00295) RY ( 2) C 9 s( 0.06%)p99.99( 98.88%)d17.51( 1.06%) 0.0000 -0.0116 0.0200 0.0086 0.0199 -0.3436 0.0270 -0.9325 0.0000 0.0000 0.0264 0.0000 0.0000 -0.0996 -0.0012 147. (0.00067) RY ( 3) C 9 s( 0.00%)p 1.00( 11.53%)d 7.67( 88.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0127 0.3394 0.0000 0.3883 0.8567 0.0000 0.0000 148. (0.00052) RY ( 4) C 9 s( 0.00%)p 1.00( 83.28%)d 0.20( 16.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0009 -0.9126 0.0000 0.3568 0.1998 0.0000 0.0000 149. (0.00015) RY ( 5) C 9 s( 54.32%)p 0.00( 0.09%)d 0.84( 45.60%) 0.0000 0.0017 0.6716 0.3034 -0.0035 0.0056 0.0177 -0.0226 0.0000 0.0000 0.4726 0.0000 0.0000 0.4819 0.0196 150. (0.00011) RY ( 6) C 9 s( 45.28%)p 0.01( 0.35%)d 1.20( 54.37%) 0.0000 0.0044 0.6053 0.2938 -0.0216 0.0180 -0.0159 0.0501 0.0000 0.0000 -0.5097 0.0000 0.0000 -0.5289 0.0649 151. (0.00005) RY ( 7) C 9 s( 58.88%)p 0.03( 2.01%)d 0.66( 39.11%) 152. (0.00002) RY ( 8) C 9 s( 37.67%)p 0.12( 4.33%)d 1.54( 58.00%) 153. (0.00001) RY ( 9) C 9 s( 0.00%)p 1.00( 5.24%)d18.08( 94.76%) 154. (0.00000) RY (10) C 9 s( 3.75%)p 0.06( 0.24%)d25.58( 96.00%) 155. (0.00154) RY ( 1) H 10 s(100.00%) -0.0037 1.0000 156. (0.00102) RY ( 1) H 11 s(100.00%) -0.0015 1.0000 157. (0.00131) RY ( 1) O 12 s( 0.00%)p 1.00( 87.95%)d 0.14( 12.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0027 0.9378 0.0000 0.3029 0.1697 0.0000 0.0000 158. (0.00115) RY ( 2) O 12 s( 5.61%)p14.94( 83.85%)d 1.88( 10.54%) 0.0000 0.0012 0.2364 -0.0154 -0.0024 -0.4235 0.0002 0.8119 0.0000 0.0000 0.0798 0.0000 0.0000 -0.3142 0.0177 159. (0.00008) RY ( 3) O 12 s( 70.41%)p 0.40( 27.96%)d 0.02( 1.63%) 160. (0.00003) RY ( 4) O 12 s( 12.68%)p 4.81( 61.02%)d 2.07( 26.30%) 161. (0.00001) RY ( 5) O 12 s( 0.00%)p 1.00( 0.19%)d99.99( 99.81%) 162. (0.00001) RY ( 6) O 12 s( 8.64%)p 2.46( 21.25%)d 8.12( 70.11%) 163. (0.00001) RY ( 7) O 12 s( 7.52%)p 0.50( 3.77%)d11.79( 88.71%) 164. (0.00000) RY ( 8) O 12 s( 0.00%)p 1.00( 11.99%)d 7.34( 88.01%) 165. (0.00000) RY ( 9) O 12 s( 63.99%)p 0.02( 1.54%)d 0.54( 34.47%) 166. (0.00000) RY (10) O 12 s( 31.21%)p 0.03( 0.98%)d 2.17( 67.82%) 167. (0.00144) RY ( 1) H 13 s(100.00%) 0.0043 1.0000 168. (0.00100) RY ( 1) H 14 s(100.00%) -0.0012 1.0000 169. (0.00100) RY ( 1) H 15 s(100.00%) -0.0012 1.0000 170. (0.00168) RY ( 1) H 16 s(100.00%) -0.0054 1.0000 171. (0.00150) RY ( 1) O 17 s( 0.72%)p99.99( 98.91%)d 0.52( 0.37%) 0.0000 0.0009 0.0590 0.0612 0.0086 -0.9254 0.0067 -0.3641 0.0000 0.0000 0.0484 0.0000 0.0000 -0.0031 0.0371 172. (0.00083) RY ( 2) O 17 s( 0.00%)p 1.00( 97.07%)d 0.03( 2.93%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0197 0.9851 0.0000 0.1299 -0.1113 0.0000 0.0000 173. (0.00015) RY ( 3) O 17 s( 4.83%)p18.64( 90.04%)d 1.06( 5.13%) 0.0000 -0.0099 -0.1222 0.1824 0.0145 0.3396 -0.0153 -0.8858 0.0000 0.0000 -0.2235 0.0000 0.0000 0.0078 -0.0360 174. (0.00009) RY ( 4) O 17 s( 92.09%)p 0.01( 0.95%)d 0.08( 6.96%) 175. (0.00003) RY ( 5) O 17 s( 40.41%)p 0.01( 0.55%)d 1.46( 59.04%) 176. (0.00001) RY ( 6) O 17 s( 30.42%)p 0.21( 6.27%)d 2.08( 63.31%) 177. (0.00001) RY ( 7) O 17 s( 0.00%)p 1.00( 0.20%)d99.99( 99.80%) 178. (0.00000) RY ( 8) O 17 s( 1.95%)p 0.23( 0.46%)d50.18( 97.60%) 179. (0.00000) RY ( 9) O 17 s( 0.00%)p 1.00( 3.00%)d32.36( 97.00%) 180. (0.00000) RY (10) O 17 s( 29.59%)p 0.11( 3.36%)d 2.27( 67.05%) 181. (0.00083) RY ( 1) H 18 s(100.00%) -0.0005 1.0000 182. (0.00083) RY ( 1) H 19 s(100.00%) -0.0005 1.0000 183. (0.00087) RY ( 1) H 20 s(100.00%) -0.0010 1.0000 NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 12. LP ( 1) N 3 -- -- 179.8 14.9 -- -- -- -- 13. LP ( 1) O 12 -- -- 90.0 268.6 -- -- -- -- 14. LP ( 2) O 12 -- -- 179.5 91.4 -- -- -- -- 15. LP ( 1) O 17 -- -- 90.0 292.5 -- -- -- -- 16. LP ( 2) O 17 -- -- 90.0 201.7 -- -- -- -- 17. BD ( 1) C 1- C 2 90.0 232.1 90.0 230.2 1.9 -- -- -- 21. BD ( 1) C 2- N 3 90.0 166.5 90.0 169.6 3.1 -- -- -- 22. BD ( 1) C 2- O 17 90.0 290.7 90.0 289.2 1.5 -- -- -- 23. BD ( 2) C 2- O 17 90.0 290.7 178.0 290.9 88.0 179.4 112.1 89.4 24. BD ( 1) N 3- C 4 90.0 217.5 90.0 219.2 1.6 -- -- -- 26. BD ( 1) C 4- C 5 90.0 155.1 90.0 152.4 2.7 90.0 336.3 1.2 27. BD ( 2) C 4- C 5 90.0 155.1 0.7 171.1 89.3 0.7 321.1 89.3 28. BD ( 1) C 4- C 9 90.0 274.0 90.0 277.2 3.1 90.0 92.6 1.4 29. BD ( 1) C 5- C 6 90.0 214.2 90.0 212.8 1.4 90.0 35.4 1.3 31. BD ( 1) C 6- C 7 90.0 274.2 90.0 271.9 2.3 90.0 98.1 3.9 32. BD ( 2) C 6- C 7 90.0 274.2 179.3 292.4 89.3 0.9 70.8 89.2 34. BD ( 1) C 7- C 8 90.0 334.9 90.0 331.0 3.8 90.0 156.4 1.5 35. BD ( 1) C 7- O 12 90.0 217.2 90.0 215.8 1.4 90.0 38.5 1.4 37. BD ( 2) C 8- C 9 90.0 34.0 0.7 62.3 89.4 0.8 189.1 89.3 40. BD ( 1) O 12- H 13 90.0 146.1 90.0 149.6 3.5 -- -- -- 3-Center, 4-Electron A:-B-:C Hyperbonds (A-B :C <=> A: B-C) [threshold for detection: 33.3%] NBOs 3-center hybrids ------------- ---------------- Hyperbond A:-B-:C %A-B/%B-C occ BD(A-B) LP(C) h(A) h(B) h(C) ------------------- --------- ------ ------- ----- ---- ---- ---- 1. O 17:- C 2-: N 3 66.1/33.9 3.9494 23 12 29 30 12 SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 12. LP ( 1) N 3 47. BD*( 2) C 2- O 17 62.22 0.28 0.118 12. LP ( 1) N 3 51. BD*( 2) C 4- C 5 32.15 0.29 0.086 12. LP ( 1) N 3 77. RY ( 3) C 2 2.28 2.04 0.061 12. LP ( 1) N 3 83. RY ( 9) C 2 0.57 1.90 0.029 12. LP ( 1) N 3 97. RY ( 3) C 4 2.53 1.57 0.056 13. LP ( 1) O 12 55. BD*( 1) C 6- C 7 5.96 1.08 0.072 13. LP ( 1) O 12 58. BD*( 1) C 7- C 8 0.60 1.08 0.023 13. LP ( 1) O 12 125. RY ( 1) C 7 2.44 1.45 0.053 13. LP ( 1) O 12 128. RY ( 4) C 7 0.57 2.55 0.034 14. LP ( 2) O 12 56. BD*( 2) C 6- C 7 32.68 0.34 0.095 14. LP ( 2) O 12 127. RY ( 3) C 7 1.87 2.26 0.058 14. LP ( 2) O 12 131. RY ( 7) C 7 0.53 1.00 0.020 15. LP ( 1) O 17 41. BD*( 1) C 1- C 2 1.41 0.91 0.032 15. LP ( 1) O 17 45. BD*( 1) C 2- N 3 1.73 0.99 0.037 15. LP ( 1) O 17 63. BD*( 1) C 9- H 10 1.18 1.04 0.031 15. LP ( 1) O 17 75. RY ( 1) C 2 11.14 1.33 0.109 16. LP ( 2) O 17 41. BD*( 1) C 1- C 2 21.22 0.61 0.102 16. LP ( 2) O 17 44. BD*( 1) C 1- H 20 0.63 0.67 0.018 16. LP ( 2) O 17 45. BD*( 1) C 2- N 3 27.43 0.70 0.123 16. LP ( 2) O 17 63. BD*( 1) C 9- H 10 2.15 0.75 0.036 16. LP ( 2) O 17 76. RY ( 2) C 2 2.15 1.61 0.053 16. LP ( 2) O 17 78. RY ( 4) C 2 2.21 2.18 0.062 17. BD ( 1) C 1- C 2 48. BD*( 1) N 3- C 4 3.90 0.98 0.055 17. BD ( 1) C 1- C 2 85. RY ( 1) N 3 0.95 2.05 0.039 17. BD ( 1) C 1- C 2 87. RY ( 3) N 3 0.52 2.00 0.029 17. BD ( 1) C 1- C 2 171. RY ( 1) O 17 0.80 1.83 0.034 18. BD ( 1) C 1- H 18 45. BD*( 1) C 2- N 3 1.64 0.94 0.035 18. BD ( 1) C 1- H 18 47. BD*( 2) C 2- O 17 4.95 0.50 0.045 19. BD ( 1) C 1- H 19 45. BD*( 1) C 2- N 3 1.64 0.94 0.035 19. BD ( 1) C 1- H 19 47. BD*( 2) C 2- O 17 4.95 0.50 0.045 20. BD ( 1) C 1- H 20 45. BD*( 1) C 2- N 3 0.61 0.95 0.022 20. BD ( 1) C 1- H 20 46. BD*( 1) C 2- O 17 3.69 1.10 0.057 20. BD ( 1) C 1- H 20 49. BD*( 1) N 3- H 16 0.56 0.92 0.020 21. BD ( 1) C 2- N 3 48. BD*( 1) N 3- C 4 1.32 1.15 0.035 21. BD ( 1) C 2- N 3 49. BD*( 1) N 3- H 16 0.53 1.15 0.022 21. BD ( 1) C 2- N 3 50. BD*( 1) C 4- C 5 1.29 1.29 0.037 21. BD ( 1) C 2- N 3 65. RY ( 1) C 1 0.56 1.42 0.025 21. BD ( 1) C 2- N 3 95. RY ( 1) C 4 2.50 1.89 0.061 22. BD ( 1) C 2- O 17 41. BD*( 1) C 1- C 2 0.62 1.26 0.025 22. BD ( 1) C 2- O 17 49. BD*( 1) N 3- H 16 1.19 1.31 0.035 23. BD ( 2) C 2- O 17 42. BD*( 1) C 1- H 18 0.70 0.80 0.021 23. BD ( 2) C 2- O 17 43. BD*( 1) C 1- H 19 0.70 0.80 0.021 23. BD ( 2) C 2- O 17 47. BD*( 2) C 2- O 17 1.18 0.38 0.019 24. BD ( 1) N 3- C 4 41. BD*( 1) C 1- C 2 1.40 1.07 0.034 24. BD ( 1) N 3- C 4 45. BD*( 1) C 2- N 3 1.24 1.15 0.034 24. BD ( 1) N 3- C 4 50. BD*( 1) C 4- C 5 0.77 1.26 0.028 24. BD ( 1) N 3- C 4 52. BD*( 1) C 4- C 9 1.10 1.26 0.033 24. BD ( 1) N 3- C 4 53. BD*( 1) C 5- C 6 1.19 1.27 0.035 24. BD ( 1) N 3- C 4 60. BD*( 1) C 8- C 9 1.00 1.29 0.032 24. BD ( 1) N 3- C 4 75. RY ( 1) C 2 1.15 1.50 0.037 24. BD ( 1) N 3- C 4 105. RY ( 1) C 5 0.64 1.94 0.032 25. BD ( 1) N 3- H 16 46. BD*( 1) C 2- O 17 4.16 1.23 0.064 25. BD ( 1) N 3- H 16 52. BD*( 1) C 4- C 9 3.57 1.19 0.058 25. BD ( 1) N 3- H 16 95. RY ( 1) C 4 1.43 1.79 0.045 26. BD ( 1) C 4- C 5 45. BD*( 1) C 2- N 3 2.52 1.05 0.046 26. BD ( 1) C 4- C 5 48. BD*( 1) N 3- C 4 0.71 1.02 0.024 26. BD ( 1) C 4- C 5 52. BD*( 1) C 4- C 9 2.69 1.16 0.050 26. BD ( 1) C 4- C 5 53. BD*( 1) C 5- C 6 1.91 1.18 0.042 26. BD ( 1) C 4- C 5 54. BD*( 1) C 5- H 15 1.11 1.04 0.030 26. BD ( 1) C 4- C 5 57. BD*( 1) C 6- H 14 1.86 1.04 0.039 26. BD ( 1) C 4- C 5 63. BD*( 1) C 9- H 10 1.65 1.10 0.038 26. BD ( 1) C 4- C 5 85. RY ( 1) N 3 1.05 2.09 0.042 26. BD ( 1) C 4- C 5 115. RY ( 1) C 6 0.78 1.79 0.033 26. BD ( 1) C 4- C 5 116. RY ( 2) C 6 1.30 1.37 0.038 26. BD ( 1) C 4- C 5 145. RY ( 1) C 9 0.94 1.85 0.037 27. BD ( 2) C 4- C 5 56. BD*( 2) C 6- C 7 18.97 0.28 0.065 27. BD ( 2) C 4- C 5 61. BD*( 2) C 8- C 9 19.26 0.30 0.067 27. BD ( 2) C 4- C 5 86. RY ( 2) N 3 1.48 1.12 0.036 27. BD ( 2) C 4- C 5 117. RY ( 3) C 6 0.89 2.05 0.038 27. BD ( 2) C 4- C 5 118. RY ( 4) C 6 0.68 1.06 0.024 27. BD ( 2) C 4- C 5 147. RY ( 3) C 9 0.82 2.04 0.037 27. BD ( 2) C 4- C 5 148. RY ( 4) C 9 0.64 1.08 0.024 28. BD ( 1) C 4- C 9 48. BD*( 1) N 3- C 4 0.86 1.01 0.026 28. BD ( 1) C 4- C 9 49. BD*( 1) N 3- H 16 1.55 1.01 0.035 28. BD ( 1) C 4- C 9 50. BD*( 1) C 4- C 5 2.73 1.15 0.050 28. BD ( 1) C 4- C 9 54. BD*( 1) C 5- H 15 1.86 1.03 0.039 28. BD ( 1) C 4- C 9 60. BD*( 1) C 8- C 9 1.62 1.19 0.039 28. BD ( 1) C 4- C 9 62. BD*( 1) C 8- H 11 1.77 1.06 0.039 28. BD ( 1) C 4- C 9 63. BD*( 1) C 9- H 10 1.31 1.09 0.034 28. BD ( 1) C 4- C 9 85. RY ( 1) N 3 0.58 2.08 0.031 28. BD ( 1) C 4- C 9 105. RY ( 1) C 5 0.65 1.83 0.031 28. BD ( 1) C 4- C 9 135. RY ( 1) C 8 0.89 1.82 0.036 28. BD ( 1) C 4- C 9 136. RY ( 2) C 8 1.27 1.37 0.037 29. BD ( 1) C 5- C 6 48. BD*( 1) N 3- C 4 3.20 1.01 0.051 29. BD ( 1) C 5- C 6 50. BD*( 1) C 4- C 5 2.16 1.16 0.045 29. BD ( 1) C 5- C 6 54. BD*( 1) C 5- H 15 1.17 1.04 0.031 29. BD ( 1) C 5- C 6 55. BD*( 1) C 6- C 7 2.02 1.16 0.043 29. BD ( 1) C 5- C 6 57. BD*( 1) C 6- H 14 1.27 1.04 0.032 29. BD ( 1) C 5- C 6 59. BD*( 1) C 7- O 12 3.71 0.95 0.053 29. BD ( 1) C 5- C 6 96. RY ( 2) C 4 1.66 1.86 0.050 29. BD ( 1) C 5- C 6 126. RY ( 2) C 7 1.43 1.82 0.046 29. BD ( 1) C 5- C 6 168. RY ( 1) H 14 0.55 1.18 0.023 29. BD ( 1) C 5- C 6 169. RY ( 1) H 15 0.55 1.18 0.023 30. BD ( 1) C 5- H 15 48. BD*( 1) N 3- C 4 0.90 0.92 0.026 30. BD ( 1) C 5- H 15 52. BD*( 1) C 4- C 9 3.48 1.06 0.054 30. BD ( 1) C 5- H 15 53. BD*( 1) C 5- C 6 0.62 1.08 0.023 30. BD ( 1) C 5- H 15 55. BD*( 1) C 6- C 7 3.12 1.06 0.051 30. BD ( 1) C 5- H 15 96. RY ( 2) C 4 0.86 1.77 0.035 30. BD ( 1) C 5- H 15 115. RY ( 1) C 6 0.68 1.69 0.030 31. BD ( 1) C 6- C 7 53. BD*( 1) C 5- C 6 1.95 1.19 0.043 31. BD ( 1) C 6- C 7 54. BD*( 1) C 5- H 15 1.88 1.05 0.040 31. BD ( 1) C 6- C 7 57. BD*( 1) C 6- H 14 1.09 1.05 0.030 31. BD ( 1) C 6- C 7 58. BD*( 1) C 7- C 8 2.46 1.17 0.048 31. BD ( 1) C 6- C 7 62. BD*( 1) C 8- H 11 1.69 1.08 0.038 31. BD ( 1) C 6- C 7 105. RY ( 1) C 5 1.19 1.85 0.042 31. BD ( 1) C 6- C 7 106. RY ( 2) C 5 0.92 1.38 0.032 31. BD ( 1) C 6- C 7 135. RY ( 1) C 8 1.23 1.84 0.042 32. BD ( 2) C 6- C 7 51. BD*( 2) C 4- C 5 21.85 0.28 0.070 32. BD ( 2) C 6- C 7 61. BD*( 2) C 8- C 9 17.50 0.30 0.065 32. BD ( 2) C 6- C 7 108. RY ( 4) C 5 1.98 0.95 0.039 32. BD ( 2) C 6- C 7 137. RY ( 3) C 8 0.58 2.17 0.032 32. BD ( 2) C 6- C 7 138. RY ( 4) C 8 1.12 0.95 0.029 32. BD ( 2) C 6- C 7 157. RY ( 1) O 12 1.18 1.27 0.035 33. BD ( 1) C 6- H 14 50. BD*( 1) C 4- C 5 3.20 1.06 0.052 33. BD ( 1) C 6- H 14 53. BD*( 1) C 5- C 6 0.68 1.08 0.024 33. BD ( 1) C 6- H 14 58. BD*( 1) C 7- C 8 3.32 1.07 0.053 33. BD ( 1) C 6- H 14 59. BD*( 1) C 7- O 12 0.98 0.85 0.026 33. BD ( 1) C 6- H 14 105. RY ( 1) C 5 0.86 1.74 0.035 34. BD ( 1) C 7- C 8 55. BD*( 1) C 6- C 7 2.18 1.16 0.045 34. BD ( 1) C 7- C 8 57. BD*( 1) C 6- H 14 2.00 1.04 0.041 34. BD ( 1) C 7- C 8 60. BD*( 1) C 8- C 9 1.58 1.19 0.039 34. BD ( 1) C 7- C 8 62. BD*( 1) C 8- H 11 1.10 1.07 0.031 34. BD ( 1) C 7- C 8 63. BD*( 1) C 9- H 10 1.71 1.10 0.039 34. BD ( 1) C 7- C 8 64. BD*( 1) O 12- H 13 1.71 1.00 0.037 34. BD ( 1) C 7- C 8 115. RY ( 1) C 6 1.12 1.79 0.040 34. BD ( 1) C 7- C 8 145. RY ( 1) C 9 1.07 1.85 0.040 34. BD ( 1) C 7- C 8 146. RY ( 2) C 9 1.12 1.42 0.036 34. BD ( 1) C 7- C 8 158. RY ( 2) O 12 0.58 1.84 0.029 35. BD ( 1) C 7- O 12 53. BD*( 1) C 5- C 6 1.05 1.38 0.034 35. BD ( 1) C 7- O 12 60. BD*( 1) C 8- C 9 1.15 1.39 0.036 36. BD ( 1) C 8- C 9 48. BD*( 1) N 3- C 4 3.82 1.00 0.055 36. BD ( 1) C 8- C 9 52. BD*( 1) C 4- C 9 1.95 1.15 0.042 36. BD ( 1) C 8- C 9 58. BD*( 1) C 7- C 8 1.74 1.15 0.040 36. BD ( 1) C 8- C 9 59. BD*( 1) C 7- O 12 3.16 0.94 0.049 36. BD ( 1) C 8- C 9 62. BD*( 1) C 8- H 11 1.20 1.06 0.032 36. BD ( 1) C 8- C 9 63. BD*( 1) C 9- H 10 1.30 1.09 0.034 36. BD ( 1) C 8- C 9 95. RY ( 1) C 4 1.39 1.74 0.044 36. BD ( 1) C 8- C 9 125. RY ( 1) C 7 1.53 1.51 0.043 37. BD ( 2) C 8- C 9 51. BD*( 2) C 4- C 5 20.40 0.27 0.066 37. BD ( 2) C 8- C 9 56. BD*( 2) C 6- C 7 22.97 0.27 0.070 37. BD ( 2) C 8- C 9 100. RY ( 6) C 4 0.97 1.57 0.035 37. BD ( 2) C 8- C 9 129. RY ( 5) C 7 0.56 2.16 0.031 37. BD ( 2) C 8- C 9 131. RY ( 7) C 7 0.72 0.93 0.023 38. BD ( 1) C 8- H 11 52. BD*( 1) C 4- C 9 3.40 1.04 0.053 38. BD ( 1) C 8- H 11 55. BD*( 1) C 6- C 7 3.59 1.04 0.055 38. BD ( 1) C 8- H 11 59. BD*( 1) C 7- O 12 1.32 0.83 0.030 38. BD ( 1) C 8- H 11 60. BD*( 1) C 8- C 9 0.72 1.08 0.025 38. BD ( 1) C 8- H 11 145. RY ( 1) C 9 0.71 1.73 0.031 39. BD ( 1) C 9- H 10 48. BD*( 1) N 3- C 4 0.72 0.89 0.023 39. BD ( 1) C 9- H 10 50. BD*( 1) C 4- C 5 3.58 1.04 0.054 39. BD ( 1) C 9- H 10 52. BD*( 1) C 4- C 9 0.62 1.04 0.023 39. BD ( 1) C 9- H 10 58. BD*( 1) C 7- C 8 3.37 1.04 0.053 39. BD ( 1) C 9- H 10 60. BD*( 1) C 8- C 9 0.86 1.07 0.027 39. BD ( 1) C 9- H 10 96. RY ( 2) C 4 0.73 1.74 0.032 39. BD ( 1) C 9- H 10 135. RY ( 1) C 8 0.68 1.71 0.030 40. BD ( 1) O 12- H 13 58. BD*( 1) C 7- C 8 4.75 1.26 0.069 40. BD ( 1) O 12- H 13 125. RY ( 1) C 7 0.86 1.62 0.033 40. BD ( 1) O 12- H 13 126. RY ( 2) C 7 0.53 1.92 0.029 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C8H9NO2) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 2.00000 -10.19586 2. CR ( 1) C 2 2.00000 -10.29298 3. CR ( 1) N 3 2.00000 -14.37654 4. CR ( 1) C 4 2.00000 -10.23064 5. CR ( 1) C 5 2.00000 -10.19750 6. CR ( 1) C 6 2.00000 -10.19391 7. CR ( 1) C 7 2.00000 -10.24611 8. CR ( 1) C 8 2.00000 -10.18369 9. CR ( 1) C 9 2.00000 -10.18348 10. CR ( 1) O 12 2.00000 -19.17698 11. CR ( 1) O 17 2.00000 -19.11293 12. LP ( 1) N 3 1.66912 -0.25786 47(v),51(v),97(v),77(v) 83(v) 13. LP ( 1) O 12 1.98000 -0.51321 55(v),125(v),58(v),128(v) 14. LP ( 2) O 12 1.87890 -0.31135 56(v),127(v),131(v) 15. LP ( 1) O 17 1.97506 -0.52979 75(v),45(v),41(v),63(r) 16. LP ( 2) O 17 1.86070 -0.23483 45(v),41(v),78(v),63(r) 76(v),44(r) 17. BD ( 1) C 1- C 2 1.98673 -0.56025 48(v),85(v),171(v),87(v) 18. BD ( 1) C 1- H 18 1.97799 -0.48073 47(v),45(v) 19. BD ( 1) C 1- H 19 1.97799 -0.48073 47(v),45(v) 20. BD ( 1) C 1- H 20 1.98993 -0.49250 46(v),45(v),49(r) 21. BD ( 1) C 2- N 3 1.99172 -0.72401 95(v),48(g),50(v),65(v) 49(g) 22. BD ( 1) C 2- O 17 1.99486 -0.88363 49(v),41(g) 23. BD ( 2) C 2- O 17 1.99242 -0.35518 47(g),42(v),43(v) 24. BD ( 1) N 3- C 4 1.98681 -0.69105 41(v),45(g),53(v),75(v) 52(g),60(v),50(g),105(v) 25. BD ( 1) N 3- H 16 1.98468 -0.62409 46(v),52(v),95(v) 26. BD ( 1) C 4- C 5 1.97567 -0.59272 52(g),45(v),53(g),57(v) 63(v),116(v),54(g),85(v) 145(v),115(v),48(g) 27. BD ( 2) C 4- C 5 1.67393 -0.24996 61(v),56(v),86(v),117(v) 147(v),118(v),148(v) 28. BD ( 1) C 4- C 9 1.97400 -0.58442 50(g),54(v),62(v),60(g) 49(v),63(g),136(v),135(v) 48(g),105(v),85(v) 29. BD ( 1) C 5- C 6 1.97443 -0.58776 59(v),48(v),50(g),55(g) 96(v),126(v),57(g),54(g) 169(v),168(v) 30. BD ( 1) C 5- H 15 1.98114 -0.49413 52(v),55(v),48(v),96(v) 115(v),53(g) 31. BD ( 1) C 6- C 7 1.98096 -0.60298 58(g),53(g),54(v),62(v) 135(v),105(v),57(g),106(v) 32. BD ( 2) C 6- C 7 1.66187 -0.25200 51(v),61(v),108(v),157(v) 138(v),137(v) 33. BD ( 1) C 6- H 14 1.98000 -0.49450 58(v),50(v),59(v),105(v) 53(g) 34. BD ( 1) C 7- C 8 1.97544 -0.59248 55(g),57(v),63(v),64(v) 60(g),115(v),146(v),62(g) 145(v),158(v) 35. BD ( 1) C 7- O 12 1.99483 -0.79219 60(v),53(v) 36. BD ( 1) C 8- C 9 1.97429 -0.57717 48(v),59(v),52(g),58(g) 125(v),95(v),63(g),62(g) 37. BD ( 2) C 8- C 9 1.70061 -0.23811 56(v),51(v),100(v),131(v) 129(v) 38. BD ( 1) C 8- H 11 1.97967 -0.47497 55(v),52(v),59(v),60(g) 145(v) 39. BD ( 1) C 9- H 10 1.97936 -0.46811 50(v),58(v),60(g),96(v) 48(v),135(v),52(g) 40. BD ( 1) O 12- H 13 1.98901 -0.68589 58(v),125(v),126(v) ------ non-Lewis ---------------------------------- 41. BD*( 1) C 1- C 2 0.05619 0.37574 42. BD*( 1) C 1- H 18 0.00530 0.44468 43. BD*( 1) C 1- H 19 0.00530 0.44468 44. BD*( 1) C 1- H 20 0.00687 0.43293 45. BD*( 1) C 2- N 3 0.07866 0.46192 46. BD*( 1) C 2- O 17 0.01271 0.60403 47. BD*( 2) C 2- O 17 0.28782 0.02278 48. BD*( 1) N 3- C 4 0.02878 0.42327 49. BD*( 1) N 3- H 16 0.01532 0.43042 50. BD*( 1) C 4- C 5 0.01900 0.56766 51. BD*( 2) C 4- C 5 0.40899 0.03212 52. BD*( 1) C 4- C 9 0.02183 0.56970 53. BD*( 1) C 5- C 6 0.01234 0.58304 54. BD*( 1) C 5- H 15 0.01241 0.44966 55. BD*( 1) C 6- C 7 0.02627 0.56762 56. BD*( 2) C 6- C 7 0.40374 0.03315 57. BD*( 1) C 6- H 14 0.01236 0.45044 58. BD*( 1) C 7- C 8 0.02466 0.57130 59. BD*( 1) C 7- O 12 0.02290 0.35791 60. BD*( 1) C 8- C 9 0.01206 0.60073 61. BD*( 2) C 8- C 9 0.32648 0.04666 62. BD*( 1) C 8- H 11 0.01173 0.48006 63. BD*( 1) C 9- H 10 0.01741 0.51035 64. BD*( 1) O 12- H 13 0.00763 0.41095 65. RY ( 1) C 1 0.00184 0.69149 66. RY ( 2) C 1 0.00069 1.15921 67. RY ( 3) C 1 0.00056 0.77336 68. RY ( 4) C 1 0.00018 1.85634 69. RY ( 5) C 1 0.00009 1.55927 70. RY ( 6) C 1 0.00003 2.23121 71. RY ( 7) C 1 0.00002 2.03042 72. RY ( 8) C 1 0.00000 3.10980 73. RY ( 9) C 1 0.00000 1.88121 74. RY (10) C 1 0.00000 2.24466 75. RY ( 1) C 2 0.01612 0.80510 76. RY ( 2) C 2 0.00782 1.37745 77. RY ( 3) C 2 0.00426 1.78616 78. RY ( 4) C 2 0.00203 1.94135 79. RY ( 5) C 2 0.00117 1.22420 80. RY ( 6) C 2 0.00094 1.76572 81. RY ( 7) C 2 0.00020 3.77212 82. RY ( 8) C 2 0.00019 1.74613 83. RY ( 9) C 2 0.00016 1.64007 84. RY (10) C 2 0.00000 2.28729 85. RY ( 1) N 3 0.00292 1.49273 86. RY ( 2) N 3 0.00225 0.87072 87. RY ( 3) N 3 0.00164 1.44171 88. RY ( 4) N 3 0.00043 1.82881 89. RY ( 5) N 3 0.00028 2.09605 90. RY ( 6) N 3 0.00009 1.80067 91. RY ( 7) N 3 0.00003 2.66697 92. RY ( 8) N 3 0.00001 1.71860 93. RY ( 9) N 3 0.00001 2.82775 94. RY (10) N 3 0.00000 2.89608 95. RY ( 1) C 4 0.00647 1.16327 96. RY ( 2) C 4 0.00352 1.27338 97. RY ( 3) C 4 0.00193 1.31647 98. RY ( 4) C 4 0.00074 1.91559 99. RY ( 5) C 4 0.00039 1.09196 100. RY ( 6) C 4 0.00036 1.32774 101. RY ( 7) C 4 0.00017 2.79297 102. RY ( 8) C 4 0.00010 2.74638 103. RY ( 9) C 4 0.00002 3.22775 104. RY (10) C 4 0.00001 2.36676 105. RY ( 1) C 5 0.00452 1.24946 106. RY ( 2) C 5 0.00219 0.77675 107. RY ( 3) C 5 0.00079 1.92473 108. RY ( 4) C 5 0.00047 0.69506 109. RY ( 5) C 5 0.00018 1.11135 110. RY ( 6) C 5 0.00007 2.56407 111. RY ( 7) C 5 0.00003 3.81983 112. RY ( 8) C 5 0.00002 2.37319 113. RY ( 9) C 5 0.00001 1.73406 114. RY (10) C 5 0.00000 2.29798 115. RY ( 1) C 6 0.00419 1.20027 116. RY ( 2) C 6 0.00259 0.77506 117. RY ( 3) C 6 0.00073 1.79910 118. RY ( 4) C 6 0.00048 0.80813 119. RY ( 5) C 6 0.00024 1.39685 120. RY ( 6) C 6 0.00008 2.02539 121. RY ( 7) C 6 0.00006 3.47277 122. RY ( 8) C 6 0.00002 1.75218 123. RY ( 9) C 6 0.00002 2.93326 124. RY (10) C 6 0.00000 2.35102 125. RY ( 1) C 7 0.00620 0.93638 126. RY ( 2) C 7 0.00257 1.23398 127. RY ( 3) C 7 0.00199 1.94990 128. RY ( 4) C 7 0.00126 2.03326 129. RY ( 5) C 7 0.00076 1.92324 130. RY ( 6) C 7 0.00051 1.93478 131. RY ( 7) C 7 0.00024 0.68733 132. RY ( 8) C 7 0.00011 2.53475 133. RY ( 9) C 7 0.00003 3.25080 134. RY (10) C 7 0.00000 2.35575 135. RY ( 1) C 8 0.00479 1.23701 136. RY ( 2) C 8 0.00257 0.78695 137. RY ( 3) C 8 0.00062 1.91524 138. RY ( 4) C 8 0.00051 0.69301 139. RY ( 5) C 8 0.00021 1.12169 140. RY ( 6) C 8 0.00010 2.46595 141. RY ( 7) C 8 0.00004 3.91724 142. RY ( 8) C 8 0.00003 1.78619 143. RY ( 9) C 8 0.00001 2.29173 144. RY (10) C 8 0.00000 2.42300 145. RY ( 1) C 9 0.00426 1.25777 146. RY ( 2) C 9 0.00295 0.82391 147. RY ( 3) C 9 0.00067 1.79430 148. RY ( 4) C 9 0.00052 0.82818 149. RY ( 5) C 9 0.00015 1.78210 150. RY ( 6) C 9 0.00011 1.84532 151. RY ( 7) C 9 0.00005 3.40326 152. RY ( 8) C 9 0.00002 2.90839 153. RY ( 9) C 9 0.00001 1.77544 154. RY (10) C 9 0.00000 2.37747 155. RY ( 1) H 10 0.00154 0.68497 156. RY ( 1) H 11 0.00102 0.60173 157. RY ( 1) O 12 0.00131 1.02054 158. RY ( 2) O 12 0.00115 1.24760 159. RY ( 3) O 12 0.00008 1.85044 160. RY ( 4) O 12 0.00003 1.53125 161. RY ( 5) O 12 0.00001 1.73816 162. RY ( 6) O 12 0.00001 1.99790 163. RY ( 7) O 12 0.00001 2.36263 164. RY ( 8) O 12 0.00000 1.87581 165. RY ( 9) O 12 0.00000 2.94277 166. RY (10) O 12 0.00000 2.94875 167. RY ( 1) H 13 0.00144 0.64925 168. RY ( 1) H 14 0.00100 0.59357 169. RY ( 1) H 15 0.00100 0.59289 170. RY ( 1) H 16 0.00168 0.63811 171. RY ( 1) O 17 0.00150 1.27160 172. RY ( 2) O 17 0.00083 1.04158 173. RY ( 3) O 17 0.00015 1.16465 174. RY ( 4) O 17 0.00009 2.21106 175. RY ( 5) O 17 0.00003 2.71355 176. RY ( 6) O 17 0.00001 2.44419 177. RY ( 7) O 17 0.00001 1.84540 178. RY ( 8) O 17 0.00000 1.92391 179. RY ( 9) O 17 0.00000 2.01778 180. RY (10) O 17 0.00000 3.22905 181. RY ( 1) H 18 0.00083 0.64548 182. RY ( 1) H 19 0.00083 0.64548 183. RY ( 1) H 20 0.00087 0.65697 ------------------------------- Total Lewis 78.04210 ( 97.5526%) Valence non-Lewis 1.83675 ( 2.2959%) Rydberg non-Lewis 0.12115 ( 0.1514%) ------------------------------- Total unit 1 80.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 3 1 12 2 17 2 END BOND S 1 2 S 1 18 S 1 19 S 1 20 S 2 3 D 2 17 S 3 4 S 3 16 D 4 5 S 4 9 S 5 6 S 5 15 D 6 7 S 6 14 S 7 8 S 7 12 D 8 9 S 8 11 S 9 10 S 12 13 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 3598665 words of 99886910 available 86 candidate reference structure(s) calculated by SR LEWIS 0 candidate reference structure(s) added by SR HBRES NRT is currently configured to handle 20 reference structures, which is insufficient for the present calculation. Increase this number to at least 36 using the NRTREF keyword in the $NBO keylist. Reducing rho* threshold to 0.4 above minimum (rhomin=1.95790) Initial loops searched 99 bonding pattern(s); 4 were retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Delocalization list threshold set to 1.00 kcal/mol for reference 2 Delocalization list threshold set to 1.76 kcal/mol for reference 3 Delocalization list threshold set to 1.76 kcal/mol for reference 4 Reference 1: rho*=2.00242, f(w)=0.96753 converged after 106 iterations Warning: reference structure has lower weight than 1 of the secondaries Reference 2: rho*=1.95790, f(w)=0.96676 converged after 129 iterations Warning: reference structure has lower weight than 1 of the secondaries Reference 3: rho*=2.27256, f(w)=0.95858 converged after 113 iterations Warning: reference structure has lower weight than 9 of the secondaries Reference 4: rho*=2.22804, f(w)=0.95764 converged after 116 iterations Warning: reference structure has lower weight than 3 of the secondaries Multi-ref( 4): D(W)=0.03814, F(W)=0.25675 converged after 218 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 0.37666 2.00242 0.07617 0.96753 0.97798 0.97798 2 0.28074 1.95790 0.07380 0.96676 0.97766 0.97766 3 0.11590 2.27256 0.08929 0.95858 0.96417 0.96417 4 0.22670 2.22804 0.08728 0.95764 0.96336 0.96336 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2. C 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 2 3. N 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 1 0 4. C 0 0 1 0 2 0 0 0 1 0 0 0 0 0 0 0 0 5. C 0 0 0 2 0 1 0 0 0 0 0 0 0 0 1 0 0 6. C 0 0 0 0 1 0 2 0 0 0 0 0 0 1 0 0 0 7. C 0 0 0 0 0 2 0 1 0 0 0 1 0 0 0 0 0 8. C 0 0 0 0 0 0 1 0 2 0 1 0 0 0 0 0 0 9. C 0 0 0 1 0 0 0 2 0 1 0 0 0 0 0 0 0 10. H 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 11. H 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 12. O 0 0 0 0 0 0 1 0 0 0 0 2 1 0 0 0 0 13. H 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 14. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 15. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 16. H 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17. O 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 18. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom 18 19 20 ---- --- --- --- 1. C 1 1 1 2. C 0 0 0 3. N 0 0 0 4. C 0 0 0 5. C 0 0 0 6. C 0 0 0 7. C 0 0 0 8. C 0 0 0 9. C 0 0 0 10. H 0 0 0 11. H 0 0 0 12. O 0 0 0 13. H 0 0 0 14. H 0 0 0 15. H 0 0 0 16. H 0 0 0 17. O 0 0 0 18. H 0 0 0 19. H 0 0 0 20. H 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1*(2) 20.87 2*(2) 16.14 ( C 4- C 5), C 4- C 9, C 5- C 6, ( C 6- C 7), C 7- C 8, ( C 8- C 9) 3* 11.16 C 2- N 3, ( C 2- O 17), ( C 4- C 5), C 4- C 9, C 5- C 6, ( C 6- C 7), C 7- C 8, ( C 8- C 9), ( N 3), O 17 4* 7.79 C 2- N 3, ( C 2- O 17), ( N 3), O 17 5 2.40 ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 4 6 2.28 ( C 4- C 5), C 4- C 9, C 5- C 6, ( C 6- C 7), C 7- O 12, ( C 8- C 9), C 8, ( O 12) 7 2.25 ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 6 8 (2) 1.95 ( C 6- C 7), C 7- O 12, C 6, ( O 12) 9 (2) 1.58 C 2- N 3, ( C 2- O 17), ( C 6- C 7), C 7- O 12, ( N 3), C 6, ( O 12), O 17 10 (2) 1.51 ( C 2- N 3), C 2- O 17, ( C 4- C 5), C 4- C 9, C 5- C 6, ( C 6- C 7), C 7- C 8, ( C 8- C 9), N 3, ( O 17) 11 1.50 N 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, ( C 8- C 9), ( N 3), C 9 12 1.42 ( C 4- C 5), C 4- C 9, ( C 8- C 9), C 5 13 1.24 ( C 4- C 5), C 4- C 9, ( C 8- C 9), C 8 14 (2) 1.14 ( C 2- N 3), C 2- O 17, N 3, ( O 17) 15 1.13 C 2- N 3, ( C 2- O 17), ( C 4- C 5), C 5- C 6, ( C 6- C 7), ( N 3), C 4, O 17 16 (2) 1.12 ( C 1- C 2), C 2- O 17, ( C 4- C 5), C 4- C 9, C 5- C 6, ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 1, ( O 17) 17 1.12 N 3- C 4, ( C 4- C 5), ( N 3), C 5 18 0.84 ( C 1- C 2), C 2- O 17, C 1, ( O 17) 19 0.84 ( C 2- O 17), N 3- C 4, ( C 4- C 5), ( N 3), C 5, O 17 20 0.77 C 2- N 3, ( C 2- O 17), ( C 4- C 5), C 4- C 9, ( C 8- C 9), ( N 3), C 8, O 17 21 0.73 ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7 22 0.71 ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 9 23 0.71 C 2- N 3, ( C 2- O 17), ( C 4- C 5), C 4- C 9, C 5- C 6, ( C 6- C 7), C 7- O 12, ( C 8- C 9), ( N 3), C 8, ( O 12), O 17 24 0.67 C 2- N 3, ( C 2- O 17), ( C 6- C 7), C 7- C 8, ( C 8- C 9), ( N 3), C 6, O 17 25 0.66 ( C 1- C 2), C 2- N 3, C 1, ( N 3) 26 0.44 C 1- C 2, ( C 1- H 18), ( C 2- O 17), O 17 27 0.44 C 1- C 2, ( C 1- H 19), ( C 2- O 17), O 17 28 0.43 C 1- C 2, ( C 1- H 18), ( C 2- O 17), ( C 4- C 5), C 4- C 9, C 5- C 6, ( C 6- C 7), C 7- C 8, ( C 8- C 9), O 17 29 0.43 C 1- C 2, ( C 1- H 19), ( C 2- O 17), ( C 4- C 5), C 4- C 9, C 5- C 6, ( C 6- C 7), C 7- C 8, ( C 8- C 9), O 17 30 0.43 ( C 2- O 17), N 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, ( C 8- C 9), ( N 3), C 9, O 17 31 0.42 C 2- N 3, ( C 2- O 17), ( C 4- C 5), C 4- C 9, ( C 8- C 9), ( N 3), C 5, O 17 32 0.35 ( C 4- C 5), C 4- C 9, C 5- C 6, ( C 6- C 7), ( C 6- C 7), C 7- C 8, C 7- O 12, ( C 8- C 9), C 6, ( O 12) 33 0.34 ( C 1- C 2), C 2- N 3, ( C 4- C 5), C 4- C 9, C 5- C 6, ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 1, ( N 3) 34 0.32 C 2- N 3, ( C 2- O 17), ( C 6- C 7), C 7- C 8, ( C 8- C 9), ( N 3), C 9, O 17 35 0.26 ( C 4- C 5), C 4- C 9, C 5- C 6, ( C 6- C 7), C 7- C 8, C 7- C 8, ( C 7- O 12), ( C 8- C 9), ( C 8- H 11), O 12 36 0.25 N 3- C 4, ( N 3- H 16), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, ( C 8- C 9), H 16 37 0.22 N 3- C 4, ( N 3- H 16), ( C 4- C 9), H 16 38 0.21 C 5- C 6, ( C 5- H 15), ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 9 39 0.21 ( C 2- O 17), N 3- C 4, ( C 4- C 5), C 2, ( N 3), O 17 40 0.20 C 7- C 8, ( C 7- O 12), ( C 8- H 11), O 12 41 0.19 C 2- N 3, ( C 2- O 17), C 6- C 7, ( C 6- H 14), ( C 7- C 8), ( N 3), H 14, O 17 42 0.19 ( N 3- C 4), ( C 4- C 5), C 4- C 9, C 4- C 9, C 5- C 6, ( C 6- C 7), C 7- C 8, ( C 8- C 9), ( C 8- C 9), N 3 43 0.19 ( C 4- C 5), C 4- C 9, C 5- C 6, ( C 6- C 7), C 7- O 12, ( C 8- C 9), ( O 12- H 13), H 13 44 0.18 C 2- N 3, ( C 2- O 17), ( C 4- C 5), C 5- C 6, ( C 6- C 7), ( N 3), C 7, O 17 45 0.18 ( C 1- C 2), C 2- N 3, ( N 3- C 4), ( C 4- C 5), C 4- C 9, C 5- C 6, ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 4 46 0.18 ( C 4- C 5), ( C 4- C 5), C 4- C 9, C 4- C 9, C 5- C 6, ( C 6- C 7), C 7- C 8, ( C 8- C 9), ( C 9- H 10), C 5 47 0.17 ( C 4- C 5), C 4- C 9, C 5- C 6, ( C 6- C 7), C 7- C 8, ( C 8- C 9), ( C 9- H 10), H 10- O 17, C 9, ( O 17) 48 0.17 ( C 4- C 5), C 4- C 9, C 5- C 6, ( C 6- C 7), C 7- C 8, ( C 8- C 9), ( C 9- H 10), C 9- O 17, H 10, ( O 17) 49 0.17 ( C 4- C 5), ( C 4- C 5), C 4- C 9, C 5- C 6, C 5- C 6, ( C 6- C 7), ( C 6- H 14), C 7- C 8, ( C 8- C 9), C 4 50 0.17 C 2- N 3, ( C 2- O 17), ( N 3- H 16), ( C 4- C 5), C 4- C 9, C 5- C 6, ( C 6- C 7), C 7- C 8, ( C 8- C 9), O 17 51 0.16 ( C 4- C 5), C 4- C 9, C 5- C 6, ( C 6- C 7), C 7- O 12, ( C 8- C 9), ( O 12- H 13), C 8 52 0.16 ( N 3- C 4), C 4- C 9, ( C 6- C 7), C 7- C 8, ( C 8- C 9), N 3 53 0.16 C 2- N 3, ( C 2- O 17), ( C 4- C 9), C 8- C 9, ( C 8- H 11), ( N 3), H 11, O 17 54 0.15 ( C 4- C 5), C 4- C 9, C 5- C 6, ( C 6- C 7), ( C 9- H 10), C 7 55 0.15 ( C 4- C 5), C 4- C 9, C 5- C 6, ( C 6- H 14), ( C 8- C 9), C 8 56 0.15 ( C 1- C 2), C 2- N 3, ( N 3- C 4), C 4 57 0.15 C 2- N 3, ( C 2- O 17), C 7- C 8, ( C 7- O 12), ( C 8- C 9), ( N 3), O 12, O 17 58 0.15 ( C 7- C 8), C 7- O 12, ( O 12- H 13), H 13 59 0.14 C 2- N 3, ( C 2- O 17), ( C 4- C 9), C 8- C 9, ( C 8- H 11), ( N 3), C 4, O 17 60 0.14 ( C 4- C 5), C 4- C 9, ( C 9- H 10), C 5 61 0.13 C 2- N 3, ( C 2- O 17), ( C 5- C 6), C 6- C 7, ( C 7- O 12), ( N 3), O 12, O 17 62 0.13 ( C 9- H 10), H 10- O 17, C 9, ( O 17) 63 0.13 C 1- C 2, ( C 1- H 20), ( C 2- O 17), ( C 4- C 5), C 4- C 9, C 5- C 6, ( C 6- C 7), C 7- C 8, ( C 8- C 9), O 17 64 0.13 ( C 4- C 5), C 5- C 6, ( C 6- H 14), C 4 65 0.13 ( C 9- H 10), C 9- O 17, H 10, ( O 17) 66 0.13 ( N 3- C 4), C 4- C 9, ( C 8- C 9), N 3 67 0.12 ( C 7- C 8), C 7- O 12, ( O 12- H 13), C 8 68 0.12 C 4- C 5, ( C 4- C 9), ( C 5- H 15), C 9 69 0.12 C 2- N 3, ( C 2- O 17), ( N 3- C 4), C 4- C 5, ( C 5- C 6), O 17 70 0.12 C 2- N 3, ( C 2- O 17), C 4- C 5, ( C 4- C 9), ( C 5- H 15), ( N 3), C 9, O 17 71 0.12 ( C 7- C 8), C 8- C 9, ( C 9- H 10), C 7 72 0.12 ( C 1- C 2), C 2- N 3, C 2- N 3, ( C 2- O 17), ( N 3- C 4), ( N 3), C 4, O 17 73 0.12 C 2- N 3, C 2- N 3, ( C 2- O 17), ( C 2- O 17), ( N 3- H 16), ( N 3), O 17, O 17 74 0.12 C 6- C 7, ( C 6- H 14), ( C 7- C 8), C 8 75 0.11 C 2- N 3, ( C 2- O 17), ( N 3- C 4), C 4- C 9, ( C 8- C 9), O 17 76 0.11 C 5- C 6, ( C 5- H 15), ( C 6- C 7), C 7 77 0.11 ( N 3- C 4), C 4- C 5, ( C 5- C 6), N 3 78 0.11 ( C 4- C 5), C 4- C 9, C 5- C 6, ( C 6- C 7), C 7- C 8, C 7- C 8, ( C 7- O 12), ( C 8- C 9), ( C 8- C 9), O 12 79 0.11 C 2- N 3, ( C 2- O 17), ( C 4- C 5), C 4- C 9, ( C 9- H 10), ( N 3), C 5, O 17 80 0.11 C 1- C 2, ( C 1- H 20), ( C 2- O 17), O 17 81 0.11 ( C 4- C 5), ( C 4- C 5), C 4- C 9, ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 5, C 6 82 0.11 ( C 4- C 5), C 4- C 9, C 5- C 6, C 5- C 6, ( C 5- H 15), ( C 6- C 7), ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 7 83 0.11 ( C 4- C 5), C 4- C 9, C 7- C 8, ( C 7- O 12), ( C 8- C 9), O 12 84 0.11 ( C 4- C 5), ( C 4- C 5), C 4- C 9, C 5- C 6, ( C 5- H 15), ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 5, H 15 85 0.10 C 2- N 3, ( C 2- O 17), ( C 9- H 10), H 10- O 17, ( N 3), C 9 86 0.10 C 2- N 3, ( C 2- O 17), ( C 4- C 5), C 5- C 6, ( C 6- H 14), ( N 3), C 4, O 17 87 0.10 C 2- N 3, ( C 2- O 17), ( C 5- C 6), ( C 6- C 7), ( N 3), C 5, C 6, O 17 88 0.10 C 2- N 3, ( C 2- O 17), ( C 9- H 10), C 9- O 17, ( N 3), H 10 89 0.10 ( C 2- O 17), N 3- C 4, ( C 4- C 5), ( C 4- C 5), C 4- C 9, C 5- C 6, ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 2, ( N 3), O 17 90 0.10 ( C 4- C 5), ( C 4- C 5), C 4- C 9, C 5- C 6, C 5- C 6, ( C 6- C 7), ( C 6- H 14), C 7- C 8, ( C 8- C 9), H 14 91 0.10 C 2- N 3, ( C 2- O 17), ( C 7- C 8), C 7- O 12, ( O 12- H 13), ( N 3), C 8, O 17 92-231 5.70 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0298 0.9865 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.9410 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0456 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 0.9865 0.0037 1.2805 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.9410 --- 0.7878 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0456 --- 0.4927 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. N t 0.0000 1.2805 0.6971 1.0299 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7878 --- 0.7532 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.4927 --- 0.2767 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 1.0299 0.0526 1.4556 0.0000 0.0000 0.0000 1.4391 c 0.0000 0.0000 0.7532 --- 1.4005 0.0000 0.0000 0.0000 1.3686 i 0.0000 0.0000 0.2767 --- 0.0551 0.0000 0.0000 0.0000 0.0705 5. C t 0.0000 0.0000 0.0000 1.4556 0.0534 1.4702 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 1.4005 --- 1.4288 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0551 --- 0.0414 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 1.4702 0.0801 1.4420 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 1.4288 --- 1.3835 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0414 --- 0.0586 0.0000 0.0000 7. C t 0.0000 0.0000 0.0000 0.0000 0.0000 1.4420 0.0183 1.4302 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 1.3835 --- 1.3772 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0586 --- 0.0530 0.0000 8. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4302 0.0659 1.4833 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.3772 --- 1.4358 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0530 --- 0.0475 9. C t 0.0000 0.0000 0.0000 1.4391 0.0000 0.0000 0.0000 1.4833 0.0473 c 0.0000 0.0000 0.0000 1.3686 0.0000 0.0000 0.0000 1.4358 --- i 0.0000 0.0000 0.0000 0.0705 0.0000 0.0000 0.0000 0.0475 --- 10. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9810 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7014 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2796 11. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9843 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7348 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2495 0.0000 12. O t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0636 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6546 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4090 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9836 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7529 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2307 0.0000 0.0000 0.0000 15. H t 0.0000 0.0000 0.0000 0.0000 0.9843 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7556 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2287 0.0000 0.0000 0.0000 0.0000 16. H t 0.0000 0.0000 0.9880 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.5689 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.4191 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. O t 0.0000 1.7151 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0045 c 0.0000 1.0498 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.6653 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0045 18. H t 0.9911 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7356 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2554 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. H t 0.9911 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7356 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2554 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. H t 0.9965 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7722 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2244 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 14 15 16 17 18 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9911 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7356 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2554 2. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7151 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0498 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6653 0.0000 3. N t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9880 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5689 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4191 0.0000 0.0000 4. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9843 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7556 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2287 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 0.9836 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7529 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2307 0.0000 0.0000 0.0000 0.0000 7. C t 0.0000 0.0000 1.0636 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.6546 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.4090 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. C t 0.0000 0.9843 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7348 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2495 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. C t 0.9810 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0045 0.0000 c 0.7014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2796 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0045 0.0000 10. H t 0.0054 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0046 0.0000 c --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0046 0.0000 11. H t 0.0000 0.0070 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. O t 0.0000 0.0000 1.9429 0.9923 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 --- 0.5068 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 --- 0.4855 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.9923 0.0033 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.5068 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.4855 --- 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.0000 0.0000 0.0078 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 15. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0076 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0057 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 17. O t 0.0046 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.2747 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.0046 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 18. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 19. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 19 20 ---- ------ ------ 1. C t 0.9911 0.9965 c 0.7356 0.7722 i 0.2554 0.2244 2. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 3. N t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 4. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 5. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 6. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 7. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 8. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 9. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 10. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 11. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 12. O t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 13. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 14. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 15. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 16. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 17. O t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 18. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 19. H t 0.0000 0.0000 c --- 0.0000 i --- 0.0000 20. H t 0.0000 0.0000 c 0.0000 --- i 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9652 3.1844 0.7808 2. C 3.9821 2.7785 1.2036 3. N 3.2984 2.1098 1.1885 4. C 3.9246 3.5223 0.4023 5. C 3.9100 3.5848 0.3252 6. C 3.8958 3.5651 0.3306 7. C 3.9358 3.4153 0.5205 8. C 3.8978 3.5478 0.3500 9. C 3.9080 3.5058 0.4022 10. H 0.9856 0.7014 0.2842 11. H 0.9843 0.7348 0.2495 12. O 2.0559 1.1614 0.8945 13. H 0.9923 0.5068 0.4855 14. H 0.9836 0.7529 0.2307 15. H 0.9843 0.7556 0.2287 16. H 0.9880 0.5689 0.4191 17. O 1.7243 1.0498 0.6744 18. H 0.9911 0.7356 0.2554 19. H 0.9911 0.7356 0.2554 20. H 0.9965 0.7722 0.2244 $NRTSTR STR ! Wgt = 20.87% LONE 3 1 12 2 17 2 END BOND S 1 2 S 1 18 S 1 19 S 1 20 S 2 3 D 2 17 S 3 4 S 3 16 D 4 5 S 4 9 S 5 6 S 5 15 D 6 7 S 6 14 S 7 8 S 7 12 D 8 9 S 8 11 S 9 10 S 12 13 END END STR ! Wgt = 16.14% LONE 3 1 12 2 17 2 END BOND S 1 2 S 1 18 S 1 19 S 1 20 S 2 3 D 2 17 S 3 4 S 3 16 S 4 5 D 4 9 D 5 6 S 5 15 S 6 7 S 6 14 D 7 8 S 7 12 S 8 9 S 8 11 S 9 10 S 12 13 END END STR ! Wgt = 11.16% LONE 12 2 17 3 END BOND S 1 2 S 1 18 S 1 19 S 1 20 D 2 3 S 2 17 S 3 4 S 3 16 S 4 5 D 4 9 D 5 6 S 5 15 S 6 7 S 6 14 D 7 8 S 7 12 S 8 9 S 8 11 S 9 10 S 12 13 END END STR ! Wgt = 7.79% LONE 12 2 17 3 END BOND S 1 2 S 1 18 S 1 19 S 1 20 D 2 3 S 2 17 S 3 4 S 3 16 D 4 5 S 4 9 S 5 6 S 5 15 D 6 7 S 6 14 S 7 8 S 7 12 D 8 9 S 8 11 S 9 10 S 12 13 END END $END Maximum scratch memory used by NBO was 3748544 words Maximum scratch memory used by G09NBO was 187068 words Read Unf file /scratch/webmo-13362/114348/Gau-29179.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C8H9O2N acetaminophen Cs NAtoms= 20 NBasis= 183 NBsUse= 183 ICharg= 0 Multip= 1 NE= 80 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 20 LenBuf= 4000 N= 20 0 0 0 0 Recovered energy= -515.479673118 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-15\SP\RB3LYP\6-31G(d)\C8H9N1O2\BESSELMAN\26-Apr-201 7\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivit y\\C8H9O2N acetaminophen Cs\\0,1\C\C,1,1.523823903\N,2,1.375927728,1,1 14.4511646\C,3,1.414957073,2,128.9897825,1,180.,0\C,4,1.400758837,3,11 7.5792753,2,180.,0\C,5,1.392943402,4,120.9485527,3,180.,0\C,6,1.397202 68,5,119.9473512,4,0.,0\C,7,1.397841095,6,119.3349924,5,0.,0\C,4,1.404 81602,5,118.9154154,6,0.,0\H,9,1.080785445,4,119.2944935,5,180.,0\H,8, 1.085513089,9,120.3229012,4,180.,0\O,7,1.370230582,6,122.9557314,5,180 .,0\H,12,0.969566694,7,108.9231019,6,0.,0\H,6,1.088481068,7,120.325836 9,8,180.,0\H,5,1.08847999,6,119.1298042,7,180.,0\H,3,1.010283458,4,114 .7655193,5,0.,0\O,2,1.223577682,1,121.3187857,3,180.,0\H,1,1.094385021 ,2,108.6395863,3,121.8045645,0\H,1,1.094385021,2,108.6395863,3,-121.80 45645,0\H,1,1.09483938,2,114.4013935,3,0.,0\\Version=EM64L-G09RevD.01\ State=1-A'\HF=-515.4796731\RMSD=4.088e-09\Dipole=1.6729412,0.,-0.77134 99\Quadrupole=-0.5148522,-4.2435519,4.7584041,0.,1.1384341,0.\PG=CS [S G(C8H7N1O2),X(H2)]\\@ MANHOOD BEGINS BY TRYING TO SHAVE FACE, AND ENDS BY TRYING TO SAVE FACE. Job cpu time: 0 days 0 hours 0 minutes 40.4 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Apr 26 09:54:35 2017.