Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/112091/Gau-31066.inp" -scrdir="/scratch/webmo-13362/112091/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 31067. 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 24-Apr-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ---------------------------------------------------------------------- #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) SCRF=(PCM,Solvent=Wat er) 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=1,70=2201,72=1,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; -------------------------------------------- C5H11O2NS zwitterionic amino acid derivative -------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 3 B5 2 A4 1 D3 0 C 2 B6 1 A5 3 D4 0 H 7 B7 2 A6 1 D5 0 H 7 B8 2 A7 1 D6 0 H 7 B9 2 A8 1 D7 0 S 2 B10 1 A9 3 D8 0 H 11 B11 2 A10 1 D9 0 N 1 B12 2 A11 3 D10 0 H 13 B13 1 A12 2 D11 0 H 13 B14 1 A13 2 D12 0 H 13 B15 1 A14 2 D13 0 C 1 B16 2 A15 3 D14 0 O 17 B17 1 A16 2 D15 0 O 17 B18 1 A17 2 D16 0 H 1 B19 2 A18 3 D17 0 Variables: B1 1.54495 B2 1.53621 B3 1.09395 B4 1.09795 B5 1.08929 B6 1.54067 B7 1.09415 B8 1.09497 B9 1.0961 B10 1.87378 B11 1.35028 B12 1.50738 B13 1.05955 B14 1.02165 B15 1.02711 B16 1.58692 B17 1.24344 B18 1.26545 B19 1.09572 A1 110.27549 A2 109.86463 A3 109.53592 A4 110.86273 A5 111.30388 A6 110.0161 A7 113.35279 A8 109.71323 A9 109.3915 A10 95.71006 A11 112.41737 A12 100.41551 A13 115.37776 A14 110.81592 A15 118.62641 A16 118.19607 A17 112.91836 A18 108.25551 D1 -179.95585 D2 -61.35838 D3 58.18756 D4 -121.30531 D5 175.94981 D6 -63.66757 D7 57.38428 D8 122.00439 D9 -62.10043 D10 171.32708 D11 149.81847 D12 -88.97956 D13 36.08959 D14 -67.86416 D15 36.22804 D16 -145.06061 D17 54.55794 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 1.544948 3 6 0 1.441023 0.000000 2.077298 4 1 0 1.433179 -0.000793 3.171219 5 1 0 1.957301 -0.908128 1.739278 6 1 0 1.990852 0.864966 1.708414 7 6 0 -0.745825 -1.226411 2.104695 8 1 0 -0.671492 -1.243927 3.196176 9 1 0 -1.809912 -1.242199 1.846940 10 1 0 -0.287198 -2.144977 1.720853 11 16 0 -0.936741 1.498843 2.167084 12 1 0 -0.107597 2.412627 1.618663 13 7 0 -1.377530 -0.210125 -0.574839 14 1 0 -1.291981 0.332886 -1.480634 15 1 0 -1.644703 -1.184471 -0.726622 16 1 0 -2.088848 0.253441 0.003167 17 6 0 0.524865 1.290271 -0.760289 18 8 0 1.478702 1.916227 -0.265804 19 8 0 -0.102960 1.518444 -1.835064 20 1 0 0.603406 -0.847756 -0.343240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544948 0.000000 3 C 2.528184 1.536211 0.000000 4 H 3.480034 2.167662 1.093950 0.000000 5 H 2.771428 2.166446 1.097951 1.774378 0.000000 6 H 2.762306 2.176782 1.089290 1.788948 1.773679 7 C 2.547563 1.540667 2.507417 2.718027 2.746220 8 H 3.494824 2.173662 2.694803 2.444513 3.024213 9 H 2.868802 2.215861 3.487793 3.716509 3.783528 10 H 2.764913 2.171255 2.777539 3.108180 2.562793 11 S 2.796474 1.873784 2.812179 2.978877 3.788404 12 H 2.907304 2.416150 2.903332 3.257148 3.912258 13 N 1.507376 2.536777 3.875851 4.687948 4.118670 14 H 1.993064 3.306687 4.498778 5.401627 4.739808 15 H 2.153137 3.044348 4.334357 5.105646 4.373953 16 H 2.104169 2.608564 4.101980 4.744034 4.553531 17 C 1.586922 2.693399 3.249007 4.236583 3.623902 18 O 2.434982 3.022798 3.027123 3.935755 3.496625 19 O 2.384058 3.706853 4.471704 5.452585 4.786319 20 H 1.095721 2.155933 2.698018 3.709083 2.484665 6 7 8 9 10 6 H 0.000000 7 C 3.467030 0.000000 8 H 3.707956 1.094149 0.000000 9 H 4.348004 1.094973 1.765344 0.000000 10 H 3.774840 1.096101 1.770918 1.774701 0.000000 11 S 3.030343 2.732645 2.941457 2.894518 3.728062 12 H 2.608984 3.726414 4.022053 4.038285 4.562286 13 N 4.208927 2.934585 3.973385 2.667797 3.194162 14 H 4.607617 3.947692 4.974323 3.717781 4.171200 15 H 4.831858 2.970874 4.042155 2.579505 2.958973 16 H 4.463830 2.900015 3.800830 2.390448 3.456703 17 C 2.902498 4.019511 4.848406 4.319980 4.314676 18 O 2.294556 4.521499 5.157055 5.025368 4.853718 19 O 4.167412 4.844502 5.767781 4.908359 5.108732 20 H 3.011264 2.820672 3.782827 3.282770 2.595464 11 12 13 14 15 11 S 0.000000 12 H 1.350277 0.000000 13 N 3.260830 3.647330 0.000000 14 H 3.845972 3.915831 1.059549 0.000000 15 H 4.009354 4.560940 1.021650 1.730699 0.000000 16 H 2.749711 3.346232 1.027111 1.686112 1.672557 17 C 3.278614 2.705384 2.429956 2.176330 3.291278 18 O 3.453624 2.512762 3.574204 3.414596 4.425194 19 O 4.088125 3.567607 2.490110 1.716082 3.303236 20 H 3.765675 3.871006 2.093877 2.506008 2.305289 16 17 18 19 20 16 H 0.000000 17 C 2.913653 0.000000 18 O 3.945201 1.243439 0.000000 19 O 2.987152 1.265452 2.263286 0.000000 20 H 2.929311 2.179738 2.900300 2.885030 0.000000 Stoichiometry C5H11NO2S Framework group C1[X(C5H11NO2S)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.457402 0.527835 -0.595524 2 6 0 -0.971552 -0.003200 -0.344610 3 6 0 -1.259563 -1.206927 -1.254574 4 1 0 -2.272745 -1.576888 -1.072045 5 1 0 -1.194012 -0.896567 -2.305705 6 1 0 -0.535309 -2.002872 -1.085813 7 6 0 -2.027623 1.088813 -0.601274 8 1 0 -3.032792 0.671790 -0.487736 9 1 0 -1.945701 1.940887 0.081533 10 1 0 -1.931549 1.462195 -1.627331 11 16 0 -1.151163 -0.477571 1.459213 12 1 0 -0.204019 -1.439755 1.440042 13 7 0 0.719602 1.830738 0.115726 14 1 0 1.761052 1.746705 0.291695 15 1 0 0.478430 2.672865 -0.410038 16 1 0 0.247619 1.850126 1.027764 17 6 0 1.690146 -0.378101 -0.173691 18 8 0 1.588848 -1.609630 -0.312312 19 8 0 2.675668 0.295370 0.246491 20 1 0 0.561431 0.741052 -1.665253 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8048224 1.0873361 0.9863925 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 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 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 **** 5 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 **** 6 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 **** 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 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 **** 9 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 **** 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 6 1.00 0.000000000000 0.2191710000D+05 0.1869240849D-02 0.3301490000D+04 0.1423030646D-01 0.7541460000D+03 0.6969623166D-01 0.2127110000D+03 0.2384871083D+00 0.6798960000D+02 0.4833072195D+00 0.2305150000D+02 0.3380741536D+00 SP 6 1.00 0.000000000000 0.4237350000D+03 -0.2376770499D-02 0.4061009982D-02 0.1007100000D+03 -0.3169300665D-01 0.3068129986D-01 0.3215990000D+02 -0.1133170238D+00 0.1304519994D+00 0.1180790000D+02 0.5609001177D-01 0.3272049985D+00 0.4631100000D+01 0.5922551243D+00 0.4528509980D+00 0.1870250000D+01 0.4550060955D+00 0.2560419989D+00 SP 3 1.00 0.000000000000 0.2615840000D+01 -0.2503731142D+00 -0.1451048955D-01 0.9221670000D+00 0.6695676310D-01 0.3102627765D+00 0.3412870000D+00 0.1054506269D+01 0.7544824565D+00 SP 1 1.00 0.000000000000 0.1171670000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6500000000D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 13 0 S 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 **** 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 0.3047524880D+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 **** 18 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 **** 19 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 **** 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 161 symmetry adapted cartesian basis functions of A symmetry. There are 161 symmetry adapted basis functions of A symmetry. 161 basis functions, 320 primitive gaussians, 161 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 585.1410179164 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.457402 0.527835 -0.595524 2 C 2 1.9255 1.100 -0.971552 -0.003200 -0.344610 3 C 3 1.9255 1.100 -1.259563 -1.206927 -1.254574 4 H 4 1.4430 1.100 -2.272745 -1.576888 -1.072045 5 H 5 1.4430 1.100 -1.194012 -0.896567 -2.305705 6 H 6 1.4430 1.100 -0.535309 -2.002872 -1.085813 7 C 7 1.9255 1.100 -2.027623 1.088813 -0.601274 8 H 8 1.4430 1.100 -3.032792 0.671790 -0.487736 9 H 9 1.4430 1.100 -1.945701 1.940887 0.081533 10 H 10 1.4430 1.100 -1.931549 1.462195 -1.627331 11 S 11 2.0175 1.100 -1.151163 -0.477571 1.459213 12 H 12 1.4430 1.100 -0.204019 -1.439755 1.440042 13 N 13 1.8300 1.100 0.719602 1.830738 0.115726 14 H 14 1.4430 1.100 1.761052 1.746705 0.291695 15 H 15 1.4430 1.100 0.478430 2.672865 -0.410038 16 H 16 1.4430 1.100 0.247619 1.850126 1.027764 17 C 17 1.9255 1.100 1.690146 -0.378101 -0.173691 18 O 18 1.7500 1.100 1.588848 -1.609630 -0.312312 19 O 19 1.7500 1.100 2.675668 0.295370 0.246491 20 H 20 1.4430 1.100 0.561431 0.741052 -1.665253 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 161 RedAO= T EigKep= 2.79D-03 NBF= 161 NBsUse= 161 1.00D-06 EigRej= -1.00D+00 NBFU= 161 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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. Keep R1 ints in memory in canonical form, NReq=90757319. 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. Inv3: Mode=1 IEnd= 6912972. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 1046. Iteration 1 A*A^-1 deviation from orthogonality is 5.54D-15 for 1218 825. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 4.81D-10 for 1059 1030. Iteration 2 A*A^-1 deviation from unit magnitude is 7.11D-15 for 325. Iteration 2 A*A^-1 deviation from orthogonality is 7.32D-15 for 1179 625. Iteration 2 A^-1*A deviation from unit magnitude is 1.67D-15 for 309. Iteration 2 A^-1*A deviation from orthogonality is 9.28D-16 for 1027 137. Error on total polarization charges = 0.00834 SCF Done: E(RB3LYP) = -800.558971888 A.U. after 13 cycles NFock= 13 Conv=0.26D-08 -V/T= 2.0063 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.87821 -19.10294 -19.09410 -14.43785 -10.28341 Alpha occ. eigenvalues -- -10.25136 -10.25109 -10.19269 -10.17898 -7.94186 Alpha occ. eigenvalues -- -5.90646 -5.90303 -5.89684 -1.03841 -0.98742 Alpha occ. eigenvalues -- -0.94446 -0.83757 -0.72147 -0.71404 -0.69486 Alpha occ. eigenvalues -- -0.59231 -0.58497 -0.54206 -0.51650 -0.49166 Alpha occ. eigenvalues -- -0.46017 -0.44937 -0.43049 -0.40951 -0.40381 Alpha occ. eigenvalues -- -0.39402 -0.38597 -0.37203 -0.36101 -0.35322 Alpha occ. eigenvalues -- -0.32327 -0.25664 -0.25537 -0.25297 -0.23521 Alpha virt. eigenvalues -- 0.01673 0.03530 0.05827 0.07028 0.09820 Alpha virt. eigenvalues -- 0.11336 0.13644 0.14841 0.14917 0.15204 Alpha virt. eigenvalues -- 0.16959 0.17440 0.19381 0.20560 0.21681 Alpha virt. eigenvalues -- 0.22226 0.24748 0.26074 0.33332 0.34237 Alpha virt. eigenvalues -- 0.37458 0.38534 0.40692 0.43894 0.49507 Alpha virt. eigenvalues -- 0.51060 0.52888 0.54122 0.56316 0.59980 Alpha virt. eigenvalues -- 0.61061 0.64245 0.65885 0.66417 0.68072 Alpha virt. eigenvalues -- 0.69093 0.72543 0.73318 0.74630 0.77955 Alpha virt. eigenvalues -- 0.78446 0.78780 0.82954 0.83248 0.84341 Alpha virt. eigenvalues -- 0.85455 0.87796 0.88857 0.89264 0.90938 Alpha virt. eigenvalues -- 0.91402 0.93188 0.94582 0.95612 0.97569 Alpha virt. eigenvalues -- 0.98303 0.99466 1.02230 1.04021 1.06724 Alpha virt. eigenvalues -- 1.08760 1.12270 1.13762 1.18305 1.20643 Alpha virt. eigenvalues -- 1.24181 1.36893 1.39157 1.42423 1.46305 Alpha virt. eigenvalues -- 1.47660 1.52586 1.58819 1.59402 1.67165 Alpha virt. eigenvalues -- 1.71667 1.76278 1.78733 1.80435 1.81292 Alpha virt. eigenvalues -- 1.84768 1.85383 1.86931 1.88116 1.91250 Alpha virt. eigenvalues -- 1.93772 1.97010 1.99264 2.00758 2.03746 Alpha virt. eigenvalues -- 2.04788 2.08402 2.09503 2.15822 2.21682 Alpha virt. eigenvalues -- 2.24126 2.25706 2.33100 2.35047 2.38042 Alpha virt. eigenvalues -- 2.42076 2.45970 2.49134 2.55037 2.63755 Alpha virt. eigenvalues -- 2.68622 2.73263 2.75388 2.87207 2.93197 Alpha virt. eigenvalues -- 2.99672 3.14260 3.79901 3.91168 3.93462 Alpha virt. eigenvalues -- 4.17342 4.26278 4.29031 4.38641 4.48544 Alpha virt. eigenvalues -- 4.62065 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -88.87821 -19.10294 -19.09410 -14.43785 -10.28341 1 1 C 1S 0.00000 0.00001 0.00001 -0.00003 0.00222 2 2S 0.00000 0.00008 0.00006 -0.00011 0.00000 3 2PX 0.00003 -0.00001 0.00003 0.00004 -0.00018 4 2PY 0.00002 -0.00002 0.00004 0.00022 0.00008 5 2PZ -0.00001 -0.00002 0.00001 0.00012 -0.00005 6 3S 0.00018 -0.00002 -0.00025 0.00032 0.00374 7 3PX 0.00017 0.00034 -0.00091 -0.00007 0.00238 8 3PY 0.00009 0.00093 -0.00059 0.00008 -0.00151 9 3PZ -0.00002 0.00048 -0.00015 0.00019 0.00028 10 4XX -0.00001 -0.00005 -0.00002 -0.00002 -0.00036 11 4YY -0.00001 -0.00001 0.00001 0.00020 -0.00029 12 4ZZ -0.00002 0.00003 0.00001 0.00002 -0.00017 13 4XY -0.00001 0.00004 0.00003 0.00005 0.00009 14 4XZ 0.00003 -0.00001 -0.00003 0.00003 -0.00009 15 4YZ 0.00002 0.00005 0.00000 0.00017 -0.00001 16 2 C 1S -0.00002 0.00001 0.00001 0.00001 -0.00007 17 2S -0.00001 0.00002 0.00002 0.00007 -0.00006 18 2PX -0.00001 0.00007 0.00000 0.00000 -0.00012 19 2PY -0.00002 -0.00006 -0.00004 0.00000 0.00010 20 2PZ 0.00006 0.00003 -0.00003 0.00001 -0.00001 21 3S 0.00032 0.00031 -0.00062 -0.00020 -0.00004 22 3PX -0.00005 -0.00028 -0.00026 -0.00017 0.00079 23 3PY -0.00005 0.00043 -0.00001 -0.00010 -0.00063 24 3PZ 0.00001 -0.00040 0.00018 -0.00009 -0.00029 25 4XX -0.00003 0.00003 0.00002 -0.00001 -0.00002 26 4YY -0.00002 0.00002 0.00004 -0.00002 -0.00003 27 4ZZ -0.00005 0.00002 0.00002 0.00001 -0.00006 28 4XY 0.00000 -0.00002 -0.00004 -0.00003 0.00008 29 4XZ 0.00000 -0.00002 0.00002 -0.00001 -0.00002 30 4YZ 0.00001 -0.00001 0.00001 -0.00001 0.00001 31 3 C 1S 0.00000 0.00000 -0.00001 0.00000 0.00001 32 2S 0.00005 -0.00002 -0.00006 -0.00002 0.00008 33 2PX 0.00000 0.00003 0.00005 -0.00001 -0.00007 34 2PY -0.00001 -0.00001 0.00007 0.00000 0.00001 35 2PZ 0.00000 0.00001 0.00002 0.00000 0.00001 36 3S -0.00014 0.00006 0.00066 0.00001 -0.00037 37 3PX -0.00002 0.00001 0.00002 0.00008 0.00000 38 3PY -0.00004 -0.00003 -0.00037 0.00000 -0.00029 39 3PZ -0.00028 0.00007 0.00001 0.00001 -0.00025 40 4XX -0.00002 0.00001 0.00003 -0.00001 -0.00002 41 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 42 4ZZ -0.00003 0.00002 -0.00001 0.00000 -0.00001 43 4XY 0.00001 0.00002 -0.00001 0.00000 -0.00005 44 4XZ 0.00000 0.00001 0.00000 0.00001 -0.00003 45 4YZ -0.00002 0.00000 -0.00002 0.00000 -0.00001 46 4 H 1S 0.00004 -0.00001 -0.00004 0.00000 0.00003 47 2S -0.00010 -0.00002 -0.00017 0.00003 0.00006 48 5 H 1S -0.00002 -0.00001 -0.00001 -0.00001 0.00004 49 2S -0.00010 0.00005 -0.00001 0.00001 -0.00013 50 6 H 1S 0.00003 0.00001 0.00008 -0.00001 0.00004 51 2S -0.00004 -0.00006 -0.00078 -0.00002 -0.00025 52 7 C 1S 0.00000 0.00001 0.00000 0.00001 -0.00005 53 2S 0.00001 0.00007 0.00000 0.00004 -0.00021 54 2PX -0.00001 -0.00002 0.00001 0.00001 -0.00002 55 2PY 0.00002 0.00001 0.00001 0.00000 -0.00002 56 2PZ -0.00001 0.00000 0.00000 0.00000 0.00003 57 3S -0.00003 -0.00058 0.00003 -0.00017 0.00123 58 3PX -0.00005 -0.00017 -0.00005 -0.00005 0.00062 59 3PY 0.00011 0.00019 -0.00008 -0.00001 -0.00025 60 3PZ -0.00014 0.00003 -0.00008 0.00003 -0.00002 61 4XX -0.00002 -0.00001 -0.00001 0.00001 -0.00001 62 4YY -0.00003 0.00000 0.00000 0.00001 -0.00003 63 4ZZ -0.00002 0.00002 0.00000 0.00002 -0.00006 64 4XY 0.00000 0.00002 0.00000 0.00000 -0.00004 65 4XZ -0.00001 0.00001 -0.00001 0.00000 0.00001 66 4YZ 0.00001 0.00000 0.00001 0.00000 -0.00002 67 8 H 1S 0.00002 0.00002 -0.00002 0.00001 -0.00003 68 2S -0.00010 0.00003 -0.00002 -0.00003 0.00016 69 9 H 1S 0.00001 0.00001 0.00001 0.00000 -0.00005 70 2S -0.00007 0.00001 0.00006 0.00006 -0.00006 71 10 H 1S -0.00002 0.00003 0.00000 0.00001 -0.00008 72 2S -0.00006 0.00002 -0.00003 0.00006 -0.00010 73 11 S 1S 0.99611 0.00000 0.00000 0.00000 0.00000 74 2S 0.01485 0.00000 -0.00002 0.00001 -0.00004 75 2PX 0.00005 0.00000 0.00000 0.00000 0.00003 76 2PY -0.00002 0.00000 0.00000 0.00000 0.00000 77 2PZ -0.00007 0.00001 0.00000 0.00000 -0.00001 78 3S -0.02424 -0.00003 -0.00003 -0.00001 -0.00018 79 3PX -0.00009 0.00000 0.00001 0.00001 -0.00020 80 3PY -0.00003 -0.00002 -0.00001 0.00001 0.00002 81 3PZ 0.00020 -0.00006 0.00000 -0.00003 0.00008 82 4S 0.00345 0.00029 0.00029 -0.00003 0.00055 83 4PX 0.00026 0.00010 0.00016 -0.00002 0.00033 84 4PY -0.00003 -0.00002 -0.00011 0.00005 0.00012 85 4PZ -0.00033 -0.00009 -0.00004 0.00002 -0.00034 86 5XX 0.00843 -0.00001 -0.00001 0.00002 -0.00006 87 5YY 0.00843 0.00000 -0.00004 0.00003 -0.00009 88 5ZZ 0.00841 0.00003 -0.00003 0.00002 -0.00006 89 5XY 0.00000 -0.00001 -0.00002 0.00000 -0.00001 90 5XZ 0.00000 -0.00001 -0.00003 0.00000 0.00001 91 5YZ 0.00000 0.00000 0.00001 -0.00001 -0.00004 92 12 H 1S 0.00014 -0.00002 0.00008 0.00000 -0.00013 93 2S -0.00040 -0.00013 -0.00030 0.00006 0.00019 94 13 N 1S 0.00000 -0.00001 0.00002 0.99259 -0.00006 95 2S 0.00001 0.00000 0.00007 0.03495 -0.00029 96 2PX 0.00000 -0.00002 0.00001 -0.00015 -0.00003 97 2PY -0.00002 -0.00002 -0.00005 0.00009 0.00010 98 2PZ -0.00001 -0.00002 0.00001 0.00003 -0.00003 99 3S 0.00000 0.00009 0.00000 0.00435 0.00105 100 3PX 0.00000 0.00047 -0.00015 0.00015 0.00002 101 3PY 0.00014 0.00032 0.00025 0.00021 -0.00064 102 3PZ 0.00012 0.00031 -0.00023 0.00013 0.00024 103 4XX 0.00001 0.00002 0.00001 -0.00843 -0.00010 104 4YY -0.00001 -0.00008 0.00000 -0.00855 -0.00006 105 4ZZ 0.00001 -0.00003 0.00008 -0.00846 -0.00019 106 4XY -0.00002 0.00002 0.00004 -0.00004 -0.00008 107 4XZ 0.00001 0.00000 0.00001 -0.00002 0.00003 108 4YZ 0.00000 -0.00004 -0.00001 -0.00007 0.00004 109 14 H 1S 0.00000 -0.00011 0.00002 0.00032 -0.00002 110 2S -0.00002 -0.00099 0.00000 -0.00058 -0.00006 111 15 H 1S -0.00002 -0.00001 -0.00006 0.00030 0.00006 112 2S 0.00001 0.00000 -0.00010 -0.00054 0.00022 113 16 H 1S 0.00000 -0.00003 0.00005 0.00029 -0.00011 114 2S -0.00027 -0.00002 0.00001 -0.00053 -0.00027 115 17 C 1S 0.00001 0.00000 -0.00001 0.00000 0.99299 116 2S 0.00006 0.00052 0.00048 0.00005 0.04832 117 2PX -0.00002 0.00015 0.00000 0.00002 0.00026 118 2PY -0.00001 0.00009 -0.00011 0.00000 -0.00011 119 2PZ 0.00001 0.00006 -0.00002 0.00001 0.00013 120 3S -0.00046 -0.00285 -0.00283 -0.00007 -0.00744 121 3PX 0.00002 -0.00280 0.00058 0.00008 0.00368 122 3PY -0.00018 -0.00226 0.00418 0.00000 -0.00313 123 3PZ -0.00011 -0.00128 0.00051 -0.00005 0.00110 124 4XX 0.00001 -0.00033 -0.00007 -0.00002 -0.00883 125 4YY 0.00002 -0.00026 -0.00074 -0.00007 -0.00813 126 4ZZ 0.00003 -0.00009 -0.00007 -0.00001 -0.00931 127 4XY 0.00000 -0.00028 -0.00011 0.00003 0.00052 128 4XZ 0.00000 -0.00015 -0.00001 0.00001 0.00028 129 4YZ 0.00000 -0.00013 -0.00010 -0.00001 0.00032 130 18 O 1S 0.00001 -0.00034 0.99269 0.00000 -0.00008 131 2S 0.00002 0.00021 0.02544 -0.00002 0.00042 132 2PX -0.00001 -0.00006 0.00011 0.00001 0.00009 133 2PY 0.00000 0.00006 0.00099 0.00000 -0.00008 134 2PZ 0.00000 -0.00002 0.00012 0.00000 0.00005 135 3S -0.00008 -0.00126 0.01512 0.00009 -0.00276 136 3PX 0.00003 0.00042 -0.00005 -0.00002 -0.00094 137 3PY -0.00001 -0.00024 0.00183 0.00005 -0.00181 138 3PZ 0.00000 0.00016 0.00017 0.00002 -0.00056 139 4XX 0.00001 0.00008 -0.00830 -0.00002 0.00032 140 4YY 0.00001 0.00016 -0.00786 0.00001 -0.00031 141 4ZZ 0.00003 0.00010 -0.00832 -0.00002 0.00042 142 4XY 0.00000 -0.00005 0.00002 0.00000 -0.00013 143 4XZ 0.00001 -0.00002 0.00001 0.00000 -0.00006 144 4YZ 0.00000 -0.00001 0.00006 0.00001 -0.00012 145 19 O 1S -0.00001 0.99269 0.00042 0.00000 -0.00008 146 2S -0.00006 0.02546 0.00022 0.00004 0.00032 147 2PX 0.00001 -0.00074 -0.00007 -0.00001 0.00011 148 2PY 0.00000 -0.00042 0.00003 0.00000 -0.00002 149 2PZ 0.00000 -0.00031 -0.00003 -0.00001 0.00004 150 3S 0.00037 0.01473 -0.00133 -0.00005 -0.00179 151 3PX -0.00012 -0.00145 0.00039 0.00007 0.00088 152 3PY -0.00003 -0.00063 -0.00029 0.00002 0.00157 153 3PZ -0.00001 -0.00053 0.00015 0.00004 0.00046 154 4XX -0.00003 -0.00804 0.00017 -0.00002 -0.00012 155 4YY -0.00004 -0.00817 0.00005 0.00000 -0.00001 156 4ZZ -0.00005 -0.00827 0.00009 0.00002 0.00033 157 4XY 0.00000 0.00014 0.00001 0.00003 -0.00036 158 4XZ 0.00000 0.00012 0.00003 -0.00001 -0.00026 159 4YZ 0.00000 0.00007 0.00000 0.00000 -0.00018 160 20 H 1S -0.00002 0.00002 0.00000 -0.00001 -0.00024 161 2S -0.00003 0.00013 0.00012 -0.00001 0.00019 6 7 8 9 10 O O O O O Eigenvalues -- -10.25136 -10.25109 -10.19269 -10.17898 -7.94186 1 1 C 1S 0.90410 -0.41123 0.00002 -0.00001 -0.00013 2 2S 0.04590 -0.02134 -0.00010 -0.00018 -0.00062 3 2PX -0.00002 0.00006 0.00013 0.00007 -0.00015 4 2PY 0.00063 -0.00030 -0.00010 0.00012 -0.00002 5 2PZ 0.00031 -0.00019 0.00005 0.00012 -0.00035 6 3S -0.01935 0.01596 -0.00033 0.00034 0.00240 7 3PX -0.00144 -0.00229 -0.00094 -0.00037 -0.00088 8 3PY -0.00030 -0.00050 0.00075 -0.00143 -0.00027 9 3PZ -0.00182 0.00168 -0.00070 -0.00109 0.00328 10 4XX -0.00813 0.00331 -0.00002 -0.00002 -0.00012 11 4YY -0.00802 0.00344 -0.00005 -0.00010 -0.00021 12 4ZZ -0.00780 0.00341 -0.00007 -0.00006 -0.00013 13 4XY 0.00001 -0.00011 0.00002 0.00001 0.00008 14 4XZ 0.00001 0.00009 -0.00001 0.00000 -0.00020 15 4YZ -0.00002 0.00005 0.00000 -0.00003 -0.00005 16 2 C 1S 0.41103 0.90432 -0.00183 -0.00153 0.00013 17 2S 0.02047 0.04573 -0.00011 -0.00006 0.00112 18 2PX 0.00001 0.00006 0.00007 0.00000 0.00008 19 2PY 0.00002 0.00005 -0.00006 0.00009 0.00004 20 2PZ 0.00007 0.00033 -0.00002 0.00001 0.00006 21 3S -0.00544 -0.02370 0.00308 0.00277 -0.00335 22 3PX 0.00254 -0.00159 -0.00125 -0.00029 -0.00030 23 3PY 0.00072 -0.00124 0.00151 -0.00179 0.00024 24 3PZ 0.00072 0.00062 0.00020 -0.00078 -0.00133 25 4XX -0.00373 -0.00758 -0.00021 -0.00014 0.00015 26 4YY -0.00367 -0.00757 -0.00025 -0.00024 0.00012 27 4ZZ -0.00367 -0.00759 -0.00011 -0.00020 -0.00042 28 4XY -0.00005 0.00001 0.00013 -0.00001 -0.00005 29 4XZ 0.00008 -0.00004 -0.00005 -0.00003 0.00009 30 4YZ 0.00005 0.00000 0.00004 -0.00015 0.00017 31 3 C 1S 0.00050 0.00125 -0.00036 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153 3PZ -0.00360 0.00063 -0.00797 -0.00003 -0.00001 154 4XX 0.00015 0.00004 -0.00001 0.00000 0.00000 155 4YY 0.00023 0.00009 0.00006 0.00000 0.00001 156 4ZZ 0.00006 -0.00007 0.00003 0.00000 0.00000 157 4XY -0.00006 0.00012 -0.00003 0.00000 0.00001 158 4XZ 0.00000 0.00002 -0.00003 0.00000 0.00000 159 4YZ -0.00002 0.00004 0.00001 0.00000 0.00000 160 20 H 1S 0.00003 -0.00002 -0.00009 0.00000 0.00000 161 2S 0.00050 0.00049 -0.00068 0.00001 0.00001 141 142 143 144 145 141 4ZZ 0.00045 142 4XY 0.00000 0.00141 143 4XZ 0.00000 0.00000 0.00003 144 4YZ 0.00000 0.00000 0.00000 0.00178 145 19 O 1S 0.00000 0.00000 0.00000 0.00000 2.07820 146 2S 0.00000 0.00000 0.00000 0.00000 -0.04140 147 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 148 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 3S 0.00003 -0.00019 -0.00001 -0.00004 -0.04293 151 3PX -0.00008 0.00005 0.00000 -0.00002 0.00000 152 3PY 0.00012 -0.00016 0.00002 -0.00004 0.00000 153 3PZ -0.00001 -0.00002 0.00001 -0.00007 0.00000 154 4XX 0.00000 0.00000 0.00000 0.00000 -0.00036 155 4YY 0.00000 0.00001 0.00000 0.00000 -0.00039 156 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00038 157 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 158 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 159 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00002 0.00000 0.00000 -0.00002 0.00000 146 147 148 149 150 146 2S 0.48497 147 2PX 0.00000 0.64330 148 2PY 0.00000 0.00000 0.70263 149 2PZ 0.00000 0.00000 0.00000 0.64215 150 3S 0.46105 0.00000 0.00000 0.00000 0.83348 151 3PX 0.00000 0.21487 0.00000 0.00000 0.00000 152 3PY 0.00000 0.00000 0.23223 0.00000 0.00000 153 3PZ 0.00000 0.00000 0.00000 0.23206 0.00000 154 4XX -0.00623 0.00000 0.00000 0.00000 -0.01474 155 4YY -0.00528 0.00000 0.00000 0.00000 -0.01068 156 4ZZ -0.00599 0.00000 0.00000 0.00000 -0.01027 157 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 158 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 159 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00005 0.00021 0.00000 -0.00018 0.00038 151 152 153 154 155 151 3PX 0.29470 152 3PY 0.00000 0.31050 153 3PZ 0.00000 0.00000 0.33853 154 4XX 0.00000 0.00000 0.00000 0.00251 155 4YY 0.00000 0.00000 0.00000 0.00003 0.00104 156 4ZZ 0.00000 0.00000 0.00000 -0.00009 0.00016 157 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 158 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 159 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 20 H 1S 0.00008 0.00000 -0.00015 0.00000 0.00000 161 2S 0.00150 0.00003 -0.00114 0.00001 0.00001 156 157 158 159 160 156 4ZZ 0.00104 157 4XY 0.00000 0.00120 158 4XZ 0.00000 0.00000 0.00137 159 4YZ 0.00000 0.00000 0.00000 0.00036 160 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.21244 161 2S 0.00000 0.00000 -0.00002 0.00000 0.09157 161 161 2S 0.11040 Gross orbital populations: 1 1 1 C 1S 1.99252 2 2S 0.69145 3 2PX 0.73417 4 2PY 0.59541 5 2PZ 0.71379 6 3S 0.58643 7 3PX 0.25878 8 3PY 0.18188 9 3PZ 0.30901 10 4XX 0.00102 11 4YY -0.00278 12 4ZZ 0.00783 13 4XY 0.01066 14 4XZ 0.00488 15 4YZ 0.01021 16 2 C 1S 1.99258 17 2S 0.68603 18 2PX 0.68996 19 2PY 0.70985 20 2PZ 0.59972 21 3S 0.61763 22 3PX 0.23423 23 3PY 0.26915 24 3PZ 0.26517 25 4XX -0.00140 26 4YY -0.00390 27 4ZZ 0.00048 28 4XY 0.01108 29 4XZ 0.00635 30 4YZ 0.00939 31 3 C 1S 1.99197 32 2S 0.67893 33 2PX 0.73397 34 2PY 0.69962 35 2PZ 0.69601 36 3S 0.63676 37 3PX 0.35345 38 3PY 0.31445 39 3PZ 0.31650 40 4XX 0.00722 41 4YY -0.00075 42 4ZZ 0.00409 43 4XY 0.00951 44 4XZ 0.00157 45 4YZ 0.00645 46 4 H 1S 0.52549 47 2S 0.31439 48 5 H 1S 0.52436 49 2S 0.31858 50 6 H 1S 0.51903 51 2S 0.29402 52 7 C 1S 1.99194 53 2S 0.67556 54 2PX 0.70309 55 2PY 0.70184 56 2PZ 0.72191 57 3S 0.65228 58 3PX 0.32334 59 3PY 0.30836 60 3PZ 0.36504 61 4XX 0.00343 62 4YY -0.00053 63 4ZZ 0.00599 64 4XY 0.00732 65 4XZ 0.00153 66 4YZ 0.00966 67 8 H 1S 0.52262 68 2S 0.29686 69 9 H 1S 0.52647 70 2S 0.30883 71 10 H 1S 0.52211 72 2S 0.30059 73 11 S 1S 1.99862 74 2S 1.98857 75 2PX 1.99022 76 2PY 1.98963 77 2PZ 1.98802 78 3S 1.39565 79 3PX 1.09428 80 3PY 1.04176 81 3PZ 0.91791 82 4S 0.52420 83 4PX 0.50167 84 4PY 0.43996 85 4PZ 0.26031 86 5XX -0.00972 87 5YY -0.00506 88 5ZZ 0.00734 89 5XY 0.02082 90 5XZ 0.00482 91 5YZ 0.00593 92 12 H 1S 0.49763 93 2S 0.36363 94 13 N 1S 1.99156 95 2S 0.78432 96 2PX 0.89896 97 2PY 0.83535 98 2PZ 0.84777 99 3S 0.85210 100 3PX 0.54009 101 3PY 0.45638 102 3PZ 0.49118 103 4XX 0.01129 104 4YY 0.00852 105 4ZZ 0.00981 106 4XY 0.00410 107 4XZ 0.00536 108 4YZ 0.00681 109 14 H 1S 0.44589 110 2S 0.13596 111 15 H 1S 0.48392 112 2S 0.09361 113 16 H 1S 0.48017 114 2S 0.10504 115 17 C 1S 1.99210 116 2S 0.71707 117 2PX 0.67028 118 2PY 0.72333 119 2PZ 0.53169 120 3S 0.26822 121 3PX 0.14572 122 3PY 0.01708 123 3PZ 0.26913 124 4XX 0.00114 125 4YY 0.01717 126 4ZZ -0.02500 127 4XY 0.04652 128 4XZ 0.01167 129 4YZ 0.02677 130 18 O 1S 1.99243 131 2S 0.88955 132 2PX 1.07171 133 2PY 0.89460 134 2PZ 0.92048 135 3S 1.05621 136 3PX 0.68301 137 3PY 0.45987 138 3PZ 0.63786 139 4XX -0.01550 140 4YY -0.00044 141 4ZZ -0.01257 142 4XY 0.00599 143 4XZ 0.00021 144 4YZ 0.00801 145 19 O 1S 1.99245 146 2S 0.88683 147 2PX 0.95112 148 2PY 1.00784 149 2PZ 0.92585 150 3S 1.06438 151 3PX 0.56270 152 3PY 0.61091 153 3PZ 0.64327 154 4XX -0.00626 155 4YY -0.01050 156 4ZZ -0.01352 157 4XY 0.00692 158 4XZ 0.00597 159 4YZ 0.00231 160 20 H 1S 0.52336 161 2S 0.26226 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.546584 0.311387 -0.048457 0.004846 -0.004577 -0.005625 2 C 0.311387 5.068586 0.363353 -0.034889 -0.030454 -0.029721 3 C -0.048457 0.363353 5.186849 0.365389 0.361387 0.357591 4 H 0.004846 -0.034889 0.365389 0.555040 -0.028649 -0.020783 5 H -0.004577 -0.030454 0.361387 -0.028649 0.562483 -0.025685 6 H -0.005625 -0.029721 0.357591 -0.020783 -0.025685 0.507123 7 C -0.050728 0.360467 -0.053522 -0.005035 -0.004999 0.004666 8 H 0.004808 -0.028868 -0.005298 0.004747 -0.000213 0.000028 9 H -0.007292 -0.029708 0.005220 0.000003 -0.000037 -0.000167 10 H -0.003334 -0.031862 -0.004663 -0.000261 0.003638 -0.000018 11 S -0.074418 0.271289 -0.057541 -0.000692 0.006278 -0.005491 12 H -0.006608 -0.012097 -0.004461 -0.000309 0.000047 0.002638 13 N 0.167189 -0.046606 0.003647 -0.000090 0.000015 0.000072 14 H -0.047752 0.004684 -0.000109 0.000002 -0.000003 -0.000034 15 H -0.014019 -0.000133 -0.000054 0.000000 -0.000010 -0.000006 16 H -0.026158 -0.003610 0.000328 -0.000003 -0.000025 0.000000 17 C 0.238473 -0.022685 -0.003617 0.000177 0.000028 0.002242 18 O -0.116668 0.005579 -0.013723 0.000421 0.000095 0.026061 19 O -0.128817 0.001801 -0.000028 0.000001 0.000003 0.000164 20 H 0.356431 -0.030208 -0.002550 -0.000040 0.003617 -0.000007 7 8 9 10 11 12 1 C -0.050728 0.004808 -0.007292 -0.003334 -0.074418 -0.006608 2 C 0.360467 -0.028868 -0.029708 -0.031862 0.271289 -0.012097 3 C -0.053522 -0.005298 0.005220 -0.004663 -0.057541 -0.004461 4 H -0.005035 0.004747 0.000003 -0.000261 -0.000692 -0.000309 5 H -0.004999 -0.000213 -0.000037 0.003638 0.006278 0.000047 6 H 0.004666 0.000028 -0.000167 -0.000018 -0.005491 0.002638 7 C 5.175166 0.373516 0.368983 0.372498 -0.065646 0.003181 8 H 0.373516 0.523620 -0.026818 -0.025261 -0.000638 0.000005 9 H 0.368983 -0.026818 0.550295 -0.028619 -0.001728 0.000053 10 H 0.372498 -0.025261 -0.028619 0.531545 0.005590 -0.000105 11 S -0.065646 -0.000638 -0.001728 0.005590 15.819844 0.248978 12 H 0.003181 0.000005 0.000053 -0.000105 0.248978 0.612126 13 N -0.005631 0.000080 0.002748 -0.000454 -0.013531 -0.000120 14 H -0.000086 0.000007 0.000101 -0.000023 0.000043 -0.000053 15 H 0.001007 -0.000041 0.000209 0.000473 0.000575 -0.000021 16 H -0.000770 -0.000117 0.002219 0.000008 0.027512 -0.000400 17 C 0.002142 -0.000024 -0.000027 0.000066 -0.001401 0.004507 18 O 0.000086 0.000002 0.000001 -0.000001 -0.011799 0.014660 19 O -0.000076 0.000001 0.000001 0.000001 0.001123 -0.000789 20 H -0.004460 -0.000057 -0.000141 0.003483 0.006602 0.000024 13 14 15 16 17 18 1 C 0.167189 -0.047752 -0.014019 -0.026158 0.238473 -0.116668 2 C -0.046606 0.004684 -0.000133 -0.003610 -0.022685 0.005579 3 C 0.003647 -0.000109 -0.000054 0.000328 -0.003617 -0.013723 4 H -0.000090 0.000002 0.000000 -0.000003 0.000177 0.000421 5 H 0.000015 -0.000003 -0.000010 -0.000025 0.000028 0.000095 6 H 0.000072 -0.000034 -0.000006 0.000000 0.002242 0.026061 7 C -0.005631 -0.000086 0.001007 -0.000770 0.002142 0.000086 8 H 0.000080 0.000007 -0.000041 -0.000117 -0.000024 0.000002 9 H 0.002748 0.000101 0.000209 0.002219 -0.000027 0.000001 10 H -0.000454 -0.000023 0.000473 0.000008 0.000066 -0.000001 11 S -0.013531 0.000043 0.000575 0.027512 -0.001401 -0.011799 12 H -0.000120 -0.000053 -0.000021 -0.000400 0.004507 0.014660 13 N 6.984662 0.197150 0.295207 0.284884 -0.031238 0.001320 14 H 0.197150 0.336232 -0.005323 -0.005680 -0.009854 0.002315 15 H 0.295207 -0.005323 0.313138 -0.012849 0.002367 -0.000054 16 H 0.284884 -0.005680 -0.012849 0.314859 -0.000039 0.000032 17 C -0.031238 -0.009854 0.002367 -0.000039 4.301143 0.510311 18 O 0.001320 0.002315 -0.000054 0.000032 0.510311 8.246767 19 O -0.058940 0.108238 0.000830 0.001244 0.439632 -0.074238 20 H -0.036751 0.001995 -0.003763 0.003771 -0.019309 0.000240 19 20 1 C -0.128817 0.356431 2 C 0.001801 -0.030208 3 C -0.000028 -0.002550 4 H 0.000001 -0.000040 5 H 0.000003 0.003617 6 H 0.000164 -0.000007 7 C -0.000076 -0.004460 8 H 0.000001 -0.000057 9 H 0.000001 -0.000141 10 H 0.000001 0.003483 11 S 0.001123 0.006602 12 H -0.000789 0.000024 13 N -0.058940 -0.036751 14 H 0.108238 0.001995 15 H 0.000830 -0.003763 16 H 0.001244 0.003771 17 C 0.439632 -0.019309 18 O -0.074238 0.000240 19 O 8.339339 0.000775 20 H 0.000775 0.505974 Mulliken charges: 1 1 C -0.095266 2 C -0.086304 3 C -0.449738 4 H 0.160125 5 H 0.157062 6 H 0.186953 7 C -0.470760 8 H 0.180522 9 H 0.164704 10 H 0.177300 11 S -0.154949 12 H 0.138745 13 N -0.743613 14 H 0.418151 15 H 0.422466 16 H 0.414796 17 C 0.587106 18 O -0.591408 19 O -0.630266 20 H 0.214374 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.119108 2 C -0.086304 3 C 0.054403 7 C 0.051767 11 S -0.016205 13 N 0.511799 17 C 0.587106 18 O -0.591408 19 O -0.630266 Electronic spatial extent (au): = 1399.0857 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.4732 Y= 9.0030 Z= -2.0688 Tot= 10.7373 Quadrupole moment (field-independent basis, Debye-Ang): XX= -80.4429 YY= -52.7062 ZZ= -60.5561 XY= 6.5999 XZ= 2.3355 YZ= -2.0089 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.8745 YY= 11.8622 ZZ= 4.0124 XY= 6.5999 XZ= 2.3355 YZ= -2.0089 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -39.1245 YYY= 51.0058 ZZZ= -7.0049 XYY= 2.3804 XXY= 15.3660 XXZ= -10.4466 XZZ= 9.0751 YZZ= 4.6005 YYZ= 3.5453 XYZ= -3.8912 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1060.2700 YYYY= -406.3238 ZZZZ= -374.0922 XXXY= 5.1825 XXXZ= 0.6485 YYYX= 37.9235 YYYZ= -8.3510 ZZZX= 8.7463 ZZZY= -6.8193 XXYY= -245.0955 XXZZ= -225.9611 YYZZ= -132.1019 XXYZ= 2.7322 YYXZ= 5.6847 ZZXY= -0.6297 N-N= 5.851410179164D+02 E-N=-3.055273751303D+03 KE= 7.955145496120D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -88.878213 120.978233 2 O -19.102938 29.027065 3 O -19.094098 29.026740 4 O -14.437853 21.954456 5 O -10.283408 15.888123 6 O -10.251359 15.887097 7 O -10.251094 15.893888 8 O -10.192686 15.882113 9 O -10.178984 15.882068 10 O -7.941857 18.495324 11 O -5.906459 17.500902 12 O -5.903029 17.507988 13 O -5.896839 17.521450 14 O -1.038409 2.340187 15 O -0.987417 2.023854 16 O -0.944463 2.753559 17 O -0.837567 1.523062 18 O -0.721468 1.929632 19 O -0.714042 1.601208 20 O -0.694863 1.379890 21 O -0.592313 1.418325 22 O -0.584973 1.339628 23 O -0.542059 1.529630 24 O -0.516495 1.854445 25 O -0.491664 1.454474 26 O -0.460174 1.217599 27 O -0.449373 1.392275 28 O -0.430486 1.371841 29 O -0.409509 1.937593 30 O -0.403811 1.821103 31 O -0.394022 1.121976 32 O -0.385974 1.475608 33 O -0.372034 1.523970 34 O -0.361006 1.517620 35 O -0.353224 1.330382 36 O -0.323268 1.672764 37 O -0.256644 2.269512 38 O -0.255372 2.285302 39 O -0.252973 1.842248 40 O -0.235213 2.384143 41 V 0.016730 1.556261 42 V 0.035296 1.637174 43 V 0.058269 1.587492 44 V 0.070280 1.532598 45 V 0.098201 1.308048 46 V 0.113361 1.290585 47 V 0.136440 1.446549 48 V 0.148410 1.360505 49 V 0.149173 1.182504 50 V 0.152044 1.289215 51 V 0.169594 1.124139 52 V 0.174403 1.260994 53 V 0.193811 1.133254 54 V 0.205600 1.886475 55 V 0.216808 1.248602 56 V 0.222255 1.427011 57 V 0.247481 1.765402 58 V 0.260737 2.096971 59 V 0.333315 1.915953 60 V 0.342367 2.217024 61 V 0.374581 2.199509 62 V 0.385339 2.171337 63 V 0.406925 2.129211 64 V 0.438942 2.108925 65 V 0.495067 1.857754 66 V 0.510595 1.870645 67 V 0.528875 2.246846 68 V 0.541220 2.006795 69 V 0.563155 2.659460 70 V 0.599802 2.652868 71 V 0.610609 2.510719 72 V 0.642446 2.272927 73 V 0.658853 2.530093 74 V 0.664167 2.509960 75 V 0.680716 2.536051 76 V 0.690929 2.404871 77 V 0.725429 2.263448 78 V 0.733181 2.347643 79 V 0.746304 2.333161 80 V 0.779550 2.693279 81 V 0.784464 2.286290 82 V 0.787799 2.380999 83 V 0.829542 2.351110 84 V 0.832483 2.810263 85 V 0.843413 2.512342 86 V 0.854550 2.601712 87 V 0.877955 2.555518 88 V 0.888571 2.589605 89 V 0.892639 2.448804 90 V 0.909380 2.491740 91 V 0.914019 2.553894 92 V 0.931881 2.623922 93 V 0.945819 2.558439 94 V 0.956120 2.638225 95 V 0.975694 2.601374 96 V 0.983032 2.672385 97 V 0.994663 2.617232 98 V 1.022302 3.086038 99 V 1.040211 2.785447 100 V 1.067240 2.749817 101 V 1.087595 2.696497 102 V 1.122703 3.011707 103 V 1.137622 2.782403 104 V 1.183048 2.813677 105 V 1.206428 3.220651 106 V 1.241812 3.092640 107 V 1.368932 2.625284 108 V 1.391566 2.682974 109 V 1.424233 2.654198 110 V 1.463050 2.669223 111 V 1.476600 2.745068 112 V 1.525858 2.746070 113 V 1.588190 2.829950 114 V 1.594017 2.835822 115 V 1.671652 3.124146 116 V 1.716673 3.111916 117 V 1.762781 2.957295 118 V 1.787328 2.998930 119 V 1.804354 3.322598 120 V 1.812920 3.239811 121 V 1.847682 3.052936 122 V 1.853828 3.193126 123 V 1.869312 3.270005 124 V 1.881164 3.183005 125 V 1.912501 3.345102 126 V 1.937723 3.192422 127 V 1.970096 3.298850 128 V 1.992636 3.280160 129 V 2.007581 3.246788 130 V 2.037458 3.439335 131 V 2.047882 3.347041 132 V 2.084020 3.545835 133 V 2.095034 3.494197 134 V 2.158224 3.544531 135 V 2.216821 3.596909 136 V 2.241258 3.645473 137 V 2.257061 3.646179 138 V 2.330998 3.799990 139 V 2.350468 3.821399 140 V 2.380424 3.727049 141 V 2.420763 3.893184 142 V 2.459697 3.923428 143 V 2.491339 4.000451 144 V 2.550374 4.058317 145 V 2.637549 4.207880 146 V 2.686221 4.224889 147 V 2.732629 4.205968 148 V 2.753881 4.318098 149 V 2.872070 4.855588 150 V 2.931971 4.678304 151 V 2.996720 5.022892 152 V 3.142595 4.934801 153 V 3.799015 10.170209 154 V 3.911682 11.965815 155 V 3.934623 11.129286 156 V 4.173421 10.467903 157 V 4.262779 10.399149 158 V 4.290305 10.389450 159 V 4.386409 11.537230 160 V 4.485441 10.592269 161 V 4.620651 10.665782 Total kinetic energy from orbitals= 7.955145496120D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/112091/Gau-31067.EIn" output file "/scratch/webmo-13362/112091/Gau-31067.EOu" message file "/scratch/webmo-13362/112091/Gau-31067.EMs" fchk file "/scratch/webmo-13362/112091/Gau-31067.EFC" mat. el file "/scratch/webmo-13362/112091/Gau-31067.EUF" Writing Wrt12E file "/scratch/webmo-13362/112091/Gau-31067.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 13041 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: C5H11O2NS zwitterionic amino acid derivative NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 2.00000 -10.25128 2 C 1 s Val( 2s) 1.02069 -0.20333 3 C 1 s Ryd( 3s) 0.00211 1.51012 4 C 1 s Ryd( 4s) 0.00005 4.32101 5 C 1 px Val( 2p) 1.10658 -0.10416 6 C 1 px Ryd( 3p) 0.00321 0.75714 7 C 1 py Val( 2p) 0.87274 -0.08802 8 C 1 py Ryd( 3p) 0.00603 0.79550 9 C 1 pz Val( 2p) 1.16429 -0.11840 10 C 1 pz Ryd( 3p) 0.00502 0.88620 11 C 1 dxy Ryd( 3d) 0.00089 2.17043 12 C 1 dxz Ryd( 3d) 0.00051 1.98124 13 C 1 dyz Ryd( 3d) 0.00099 2.09758 14 C 1 dx2y2 Ryd( 3d) 0.00129 2.16020 15 C 1 dz2 Ryd( 3d) 0.00138 2.15760 16 C 2 s Cor( 1s) 2.00000 -10.25110 17 C 2 s Val( 2s) 0.98540 -0.21110 18 C 2 s Ryd( 3s) 0.00182 1.47920 19 C 2 s Ryd( 4s) 0.00004 4.29996 20 C 2 px Val( 2p) 1.04984 -0.09894 21 C 2 px Ryd( 3p) 0.00402 0.75372 22 C 2 py Val( 2p) 1.08459 -0.10473 23 C 2 py Ryd( 3p) 0.00406 0.78447 24 C 2 pz Val( 2p) 1.03076 -0.14288 25 C 2 pz Ryd( 3p) 0.00489 0.91410 26 C 2 dxy Ryd( 3d) 0.00095 2.22394 27 C 2 dxz Ryd( 3d) 0.00059 1.94215 28 C 2 dyz Ryd( 3d) 0.00092 2.10918 29 C 2 dx2y2 Ryd( 3d) 0.00077 2.10316 30 C 2 dz2 Ryd( 3d) 0.00178 2.06907 31 C 3 s Cor( 1s) 2.00000 -10.17896 32 C 3 s Val( 2s) 1.09960 -0.18272 33 C 3 s Ryd( 3s) 0.00082 1.35208 34 C 3 s Ryd( 4s) 0.00003 4.21774 35 C 3 px Val( 2p) 1.25694 -0.08510 36 C 3 px Ryd( 3p) 0.00287 0.73818 37 C 3 py Val( 2p) 1.14630 -0.07089 38 C 3 py Ryd( 3p) 0.00235 0.64250 39 C 3 pz Val( 2p) 1.17090 -0.07776 40 C 3 pz Ryd( 3p) 0.00244 0.63194 41 C 3 dxy Ryd( 3d) 0.00123 2.12331 42 C 3 dxz Ryd( 3d) 0.00022 1.87445 43 C 3 dyz Ryd( 3d) 0.00086 2.08372 44 C 3 dx2y2 Ryd( 3d) 0.00078 2.02596 45 C 3 dz2 Ryd( 3d) 0.00136 2.14747 46 H 4 s Val( 1s) 0.75522 0.10473 47 H 4 s Ryd( 2s) 0.00107 0.68083 48 H 5 s Val( 1s) 0.76003 0.09625 49 H 5 s Ryd( 2s) 0.00106 0.68706 50 H 6 s Val( 1s) 0.73466 0.13173 51 H 6 s Ryd( 2s) 0.00179 0.73815 52 C 7 s Cor( 1s) 2.00000 -10.19266 53 C 7 s Val( 2s) 1.09917 -0.19707 54 C 7 s Ryd( 3s) 0.00075 1.35740 55 C 7 s Ryd( 4s) 0.00003 4.17679 56 C 7 px Val( 2p) 1.17281 -0.09016 57 C 7 px Ryd( 3p) 0.00240 0.66200 58 C 7 py Val( 2p) 1.16156 -0.08573 59 C 7 py Ryd( 3p) 0.00219 0.64928 60 C 7 pz Val( 2p) 1.25186 -0.10016 61 C 7 pz Ryd( 3p) 0.00302 0.69623 62 C 7 dxy Ryd( 3d) 0.00095 2.13127 63 C 7 dxz Ryd( 3d) 0.00019 1.84211 64 C 7 dyz Ryd( 3d) 0.00126 2.10818 65 C 7 dx2y2 Ryd( 3d) 0.00077 1.99531 66 C 7 dz2 Ryd( 3d) 0.00125 2.11549 67 H 8 s Val( 1s) 0.74163 0.10459 68 H 8 s Ryd( 2s) 0.00096 0.67183 69 H 9 s Val( 1s) 0.75879 0.09187 70 H 9 s Ryd( 2s) 0.00099 0.69507 71 H 10 s Val( 1s) 0.74680 0.09785 72 H 10 s Ryd( 2s) 0.00084 0.67263 73 S 11 s Cor( 1s) 2.00000 -88.16145 74 S 11 s Cor( 2s) 1.99999 -8.65814 75 S 11 s Val( 3s) 1.72132 -0.54660 76 S 11 s Ryd( 4s) 0.00287 0.60708 77 S 11 s Ryd( 5s) 0.00000 3.92018 78 S 11 px Cor( 2p) 1.99999 -5.90055 79 S 11 px Val( 3p) 1.63939 -0.22441 80 S 11 px Ryd( 4p) 0.00408 0.43703 81 S 11 py Cor( 2p) 1.99999 -5.90169 82 S 11 py Val( 3p) 1.52286 -0.21511 83 S 11 py Ryd( 4p) 0.00582 0.44613 84 S 11 pz Cor( 2p) 1.99999 -5.90397 85 S 11 pz Val( 3p) 1.18303 -0.18656 86 S 11 pz Ryd( 4p) 0.00312 0.41758 87 S 11 dxy Ryd( 3d) 0.00754 0.93624 88 S 11 dxz Ryd( 3d) 0.00148 0.92215 89 S 11 dyz Ryd( 3d) 0.00156 0.94132 90 S 11 dx2y2 Ryd( 3d) 0.00045 0.80167 91 S 11 dz2 Ryd( 3d) 0.00704 1.04993 92 H 12 s Val( 1s) 0.82992 -0.07477 93 H 12 s Ryd( 2s) 0.00174 0.78388 94 N 13 s Cor( 1s) 2.00000 -14.43777 95 N 13 s Val( 2s) 1.38899 -0.57022 96 N 13 s Ryd( 3s) 0.00073 1.57366 97 N 13 s Ryd( 4s) 0.00004 3.73657 98 N 13 px Val( 2p) 1.55065 -0.32808 99 N 13 px Ryd( 3p) 0.00123 0.87263 100 N 13 py Val( 2p) 1.40132 -0.29509 101 N 13 py Ryd( 3p) 0.00232 0.81551 102 N 13 pz Val( 2p) 1.45770 -0.30814 103 N 13 pz Ryd( 3p) 0.00113 0.86167 104 N 13 dxy Ryd( 3d) 0.00055 1.80712 105 N 13 dxz Ryd( 3d) 0.00102 1.94868 106 N 13 dyz Ryd( 3d) 0.00108 2.10938 107 N 13 dx2y2 Ryd( 3d) 0.00168 2.19305 108 N 13 dz2 Ryd( 3d) 0.00113 1.96238 109 H 14 s Val( 1s) 0.51122 0.10182 110 H 14 s Ryd( 2s) 0.00619 0.70637 111 H 15 s Val( 1s) 0.52691 0.13283 112 H 15 s Ryd( 2s) 0.00102 0.58962 113 H 16 s Val( 1s) 0.53499 0.11288 114 H 16 s Ryd( 2s) 0.00250 0.64727 115 C 17 s Cor( 1s) 2.00000 -10.28338 116 C 17 s Val( 2s) 0.75380 -0.06530 117 C 17 s Ryd( 3s) 0.00497 1.48290 118 C 17 s Ryd( 4s) 0.00039 3.33475 119 C 17 px Val( 2p) 0.82677 0.01511 120 C 17 px Ryd( 3p) 0.01358 0.72254 121 C 17 py Val( 2p) 0.77076 0.08012 122 C 17 py Ryd( 3p) 0.02067 0.79057 123 C 17 pz Val( 2p) 0.79981 -0.07647 124 C 17 pz Ryd( 3p) 0.00511 0.63416 125 C 17 dxy Ryd( 3d) 0.00404 2.51483 126 C 17 dxz Ryd( 3d) 0.00111 2.14904 127 C 17 dyz Ryd( 3d) 0.00283 2.23714 128 C 17 dx2y2 Ryd( 3d) 0.00300 2.44848 129 C 17 dz2 Ryd( 3d) 0.00094 2.25289 130 O 18 s Cor( 1s) 2.00000 -19.09400 131 O 18 s Val( 2s) 1.71459 -0.64270 132 O 18 s Ryd( 3s) 0.00064 1.98355 133 O 18 s Ryd( 4s) 0.00006 3.57255 134 O 18 px Val( 2p) 1.82603 -0.22294 135 O 18 px Ryd( 3p) 0.00106 1.23449 136 O 18 py Val( 2p) 1.58569 -0.24590 137 O 18 py Ryd( 3p) 0.00036 1.40452 138 O 18 pz Val( 2p) 1.59757 -0.21952 139 O 18 pz Ryd( 3p) 0.00092 1.10496 140 O 18 dxy Ryd( 3d) 0.00307 2.14726 141 O 18 dxz Ryd( 3d) 0.00006 1.88479 142 O 18 dyz Ryd( 3d) 0.00340 2.07286 143 O 18 dx2y2 Ryd( 3d) 0.00346 2.44190 144 O 18 dz2 Ryd( 3d) 0.00104 2.06313 145 O 19 s Cor( 1s) 2.00000 -19.10284 146 O 19 s Val( 2s) 1.72372 -0.66397 147 O 19 s Ryd( 3s) 0.00056 1.97237 148 O 19 s Ryd( 4s) 0.00010 3.62392 149 O 19 px Val( 2p) 1.66951 -0.25023 150 O 19 px Ryd( 3p) 0.00057 1.24792 151 O 19 py Val( 2p) 1.74549 -0.23730 152 O 19 py Ryd( 3p) 0.00088 1.29896 153 O 19 pz Val( 2p) 1.61649 -0.23381 154 O 19 pz Ryd( 3p) 0.00080 1.08688 155 O 19 dxy Ryd( 3d) 0.00295 2.30752 156 O 19 dxz Ryd( 3d) 0.00258 2.09395 157 O 19 dyz Ryd( 3d) 0.00081 1.98307 158 O 19 dx2y2 Ryd( 3d) 0.00224 2.14947 159 O 19 dz2 Ryd( 3d) 0.00142 2.02189 160 H 20 s Val( 1s) 0.71507 0.09901 161 H 20 s Ryd( 2s) 0.00151 0.63910 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.18578 2.00000 4.16429 0.02149 6.18578 C 2 -0.17043 2.00000 4.15060 0.01983 6.17043 C 3 -0.68670 2.00000 4.67375 0.01296 6.68670 H 4 0.24371 0.00000 0.75522 0.00107 0.75629 H 5 0.23891 0.00000 0.76003 0.00106 0.76109 H 6 0.26355 0.00000 0.73466 0.00179 0.73645 C 7 -0.69821 2.00000 4.68539 0.01282 6.69821 H 8 0.25740 0.00000 0.74163 0.00096 0.74260 H 9 0.24022 0.00000 0.75879 0.00099 0.75978 H 10 0.25236 0.00000 0.74680 0.00084 0.74764 S 11 -0.10053 9.99995 6.06660 0.03398 16.10053 H 12 0.16834 0.00000 0.82992 0.00174 0.83166 N 13 -0.80959 2.00000 5.79866 0.01093 7.80959 H 14 0.48259 0.00000 0.51122 0.00619 0.51741 H 15 0.47206 0.00000 0.52691 0.00102 0.52794 H 16 0.46251 0.00000 0.53499 0.00250 0.53749 C 17 0.79224 2.00000 3.15113 0.05663 5.20776 O 18 -0.73796 2.00000 6.72389 0.01407 8.73796 O 19 -0.76813 2.00000 6.75523 0.01290 8.76813 H 20 0.28342 0.00000 0.71507 0.00151 0.71658 ==================================================================== * Total * 0.00000 25.99993 53.78479 0.21528 80.00000 Natural Population --------------------------------------------------------- Core 25.99993 ( 99.9997% of 26) Valence 53.78479 ( 99.6015% of 54) Natural Minimal Basis 79.78472 ( 99.7309% of 80) Natural Rydberg Basis 0.21528 ( 0.2691% of 80) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.02)2p( 3.14)3p( 0.01)3d( 0.01) C 2 [core]2s( 0.99)2p( 3.17)3p( 0.01)3d( 0.01) C 3 [core]2s( 1.10)2p( 3.57)3p( 0.01) H 4 1s( 0.76) H 5 1s( 0.76) H 6 1s( 0.73) C 7 [core]2s( 1.10)2p( 3.59)3p( 0.01) H 8 1s( 0.74) H 9 1s( 0.76) H 10 1s( 0.75) S 11 [core]3s( 1.72)3p( 4.35)3d( 0.02)4p( 0.01) H 12 1s( 0.83) N 13 [core]2s( 1.39)2p( 4.41)3d( 0.01) H 14 1s( 0.51)2s( 0.01) H 15 1s( 0.53) H 16 1s( 0.53) C 17 [core]2s( 0.75)2p( 2.40)3p( 0.04)3d( 0.01) O 18 [core]2s( 1.71)2p( 5.01)3d( 0.01) O 19 [core]2s( 1.72)2p( 5.03)3d( 0.01) H 20 1s( 0.72) 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 78.39201 1.60799 13 21 0 6 3 4 2 2 1.88 78.39201 1.60799 13 21 0 6 3 4 3 2 1.86 78.44725 1.55275 13 19 0 8 3 3 4 2 1.83 78.85249 1.14751 13 20 0 7 1 2 5 2 1.62 78.92628 1.07372 13 20 0 7 0 2 6 2 1.59 78.92628 1.07372 13 20 0 7 0 2 7 2 1.57 78.92628 1.07372 13 20 0 7 0 2 8 2 1.56 78.05713 1.94287 13 18 0 9 0 3 9 2 1.52 78.05713 1.94287 13 18 0 9 0 3 10 2 1.50 78.05713 1.94287 13 18 0 9 0 3 11 2 1.48 77.34478 2.65522 13 17 0 10 0 5 12 2 1.47 77.34478 2.65522 13 17 0 10 0 5 13 2 1.46 77.02809 2.97191 13 16 0 11 0 5 14 2 1.62 78.92628 1.07372 13 20 0 7 0 2 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 25.99993 (100.000% of 26) Valence Lewis 52.92635 ( 98.012% of 54) ================== ============================= Total Lewis 78.92628 ( 98.658% of 80) ----------------------------------------------------- Valence non-Lewis 0.94131 ( 1.177% of 80) Rydberg non-Lewis 0.13241 ( 0.166% of 80) ================== ============================= Total non-Lewis 1.07372 ( 1.342% 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) C 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (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 5. (2.00000) CR ( 1) S 11 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99999) CR ( 2) S 11 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99999) CR ( 3) S 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 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 8. (1.99999) CR ( 4) S 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99999) CR ( 5) S 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (2.00000) CR ( 1) N 13 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (2.00000) CR ( 1) C 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. (2.00000) CR ( 1) O 18 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 13. (2.00000) CR ( 1) O 19 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 14. (1.99129) LP ( 1) S 11 s( 68.77%)p 0.45( 31.21%)d 0.00( 0.02%) 0.0000 0.0000 0.8292 0.0141 0.0002 0.0000 -0.3778 0.0038 0.0000 0.1505 0.0011 0.0000 0.3830 -0.0014 0.0078 0.0092 -0.0024 -0.0035 -0.0042 15. (1.95605) LP ( 2) S 11 s( 0.33%)p99.99( 99.64%)d 0.09( 0.03%) 0.0000 0.0000 0.0571 0.0087 -0.0002 0.0000 0.6714 -0.0306 0.0000 0.6865 -0.0309 0.0000 0.2688 -0.0083 0.0054 -0.0038 -0.0081 0.0121 -0.0067 16. (1.97350) LP ( 1) O 18 s( 59.87%)p 0.67( 40.09%)d 0.00( 0.04%) 0.0000 0.7738 0.0055 -0.0002 -0.0108 0.0004 -0.6299 0.0000 -0.0631 0.0001 -0.0008 -0.0009 -0.0035 0.0159 0.0096 17. (1.86714) LP ( 2) O 18 s( 0.10%)p99.99( 99.74%)d 1.63( 0.16%) 0.0000 0.0310 0.0041 0.0009 -0.9359 0.0065 0.0880 -0.0023 -0.3373 0.0015 -0.0371 -0.0042 -0.0131 -0.0050 -0.0034 18. (1.96836) LP ( 1) O 19 s( 58.65%)p 0.70( 41.32%)d 0.00( 0.04%) 0.0000 0.7658 0.0025 -0.0012 0.5853 0.0013 0.1410 0.0023 0.2251 0.0010 -0.0076 -0.0102 -0.0024 -0.0134 0.0055 19. (1.83371) LP ( 2) O 19 s( 2.92%)p33.18( 96.94%)d 0.05( 0.14%) 0.0000 0.1708 0.0070 0.0023 -0.4077 0.0083 0.8927 -0.0056 -0.0793 0.0019 -0.0237 0.0094 -0.0086 0.0253 -0.0022 20. (1.62033) LP ( 3) O 19 s( 0.00%)p 1.00( 99.80%)d 0.00( 0.20%) 0.0000 0.0063 0.0000 0.0002 -0.3485 0.0003 -0.0774 -0.0015 0.9330 0.0004 0.0085 -0.0306 -0.0144 0.0119 -0.0248 21. (1.97725) BD ( 1) C 1- C 2 ( 50.18%) 0.7084* C 1 s( 30.69%)p 2.26( 69.25%)d 0.00( 0.05%) 0.0000 0.5539 -0.0087 -0.0026 -0.7573 0.0037 -0.2945 -0.0002 0.1798 -0.0028 0.0098 -0.0082 -0.0025 0.0171 -0.0083 ( 49.82%) 0.7058* C 2 s( 27.01%)p 2.70( 72.93%)d 0.00( 0.06%) 0.0000 0.5196 -0.0096 -0.0003 0.7964 0.0114 0.2917 0.0030 -0.0987 -0.0050 0.0144 -0.0039 -0.0016 0.0155 -0.0127 22. (1.99188) BD ( 1) C 1- N 13 ( 35.43%) 0.5953* C 1 s( 18.85%)p 4.30( 81.01%)d 0.01( 0.15%) 0.0000 0.4331 -0.0303 -0.0013 0.1128 0.0098 0.7840 0.0392 0.4254 0.0091 0.0074 0.0041 0.0265 -0.0255 -0.0072 ( 64.57%) 0.8035* N 13 s( 28.27%)p 2.54( 71.68%)d 0.00( 0.05%) 0.0000 0.5317 0.0022 0.0033 -0.2182 0.0005 -0.7014 0.0101 -0.4209 -0.0029 0.0058 0.0031 0.0156 -0.0136 -0.0051 23. (1.98349) BD ( 1) C 1- C 17 ( 56.40%) 0.7510* C 1 s( 26.27%)p 2.80( 73.67%)d 0.00( 0.06%) 0.0000 0.5124 0.0094 0.0007 0.6362 -0.0086 -0.5142 0.0068 0.2590 -0.0210 -0.0171 0.0107 -0.0070 0.0090 -0.0065 ( 43.60%) 0.6603* C 17 s( 32.81%)p 2.05( 67.11%)d 0.00( 0.08%) 0.0000 0.5715 0.0384 -0.0056 -0.6551 0.0024 0.4477 -0.0076 -0.2035 -0.0092 -0.0250 0.0059 -0.0080 0.0075 -0.0070 24. (1.96189) BD ( 1) C 1- H 20 ( 64.11%) 0.8007* C 1 s( 24.26%)p 3.12( 75.65%)d 0.00( 0.09%) 0.0000 0.4925 0.0095 0.0021 0.0906 0.0082 0.1756 -0.0038 -0.8469 0.0058 0.0017 -0.0055 -0.0138 -0.0006 0.0265 ( 35.89%) 0.5990* H 20 s(100.00%) 1.0000 0.0036 25. (1.97846) BD ( 1) C 2- C 3 ( 53.01%) 0.7281* C 2 s( 28.49%)p 2.51( 71.46%)d 0.00( 0.04%) 0.0000 0.5337 -0.0092 -0.0007 -0.1551 -0.0068 -0.6854 -0.0141 -0.4696 -0.0010 0.0043 0.0035 0.0171 -0.0103 0.0003 ( 46.99%) 0.6855* C 3 s( 27.64%)p 2.62( 72.30%)d 0.00( 0.07%) 0.0000 0.5256 -0.0102 -0.0040 0.1645 -0.0018 0.6595 0.0016 0.5108 0.0110 0.0071 0.0047 0.0208 -0.0128 0.0006 26. (1.98078) BD ( 1) C 2- C 7 ( 52.26%) 0.7229* C 2 s( 27.07%)p 2.69( 72.87%)d 0.00( 0.05%) 0.0000 0.5203 -0.0085 -0.0007 -0.5792 -0.0126 0.6160 0.0015 -0.1164 0.0019 -0.0190 0.0026 -0.0025 -0.0025 -0.0119 ( 47.74%) 0.6910* C 7 s( 28.18%)p 2.55( 71.76%)d 0.00( 0.07%) 0.0000 0.5307 -0.0079 -0.0041 0.5878 0.0008 -0.5886 -0.0067 0.1600 0.0037 -0.0210 0.0059 -0.0065 0.0004 -0.0115 27. (1.97368) BD ( 1) C 2- S 11 ( 51.93%) 0.7206* C 2 s( 17.50%)p 4.71( 82.39%)d 0.01( 0.11%) 0.0000 0.4173 0.0292 0.0020 -0.0709 -0.0094 -0.2542 0.0046 0.8679 -0.0307 0.0015 -0.0036 -0.0133 -0.0007 0.0300 ( 48.07%) 0.6933* S 11 s( 15.45%)p 5.43( 83.95%)d 0.04( 0.59%) 0.0000 0.0000 0.3920 -0.0298 0.0000 0.0000 0.0661 -0.0157 0.0000 0.2474 0.0233 0.0000 -0.8786 -0.0356 0.0067 -0.0218 -0.0248 -0.0008 0.0691 28. (1.98809) BD ( 1) C 3- H 4 ( 62.21%) 0.7887* C 3 s( 23.94%)p 3.17( 75.97%)d 0.00( 0.09%) 0.0000 0.4893 0.0014 0.0010 -0.8060 0.0059 -0.2988 -0.0148 0.1428 -0.0127 0.0144 -0.0093 -0.0022 0.0206 -0.0129 ( 37.79%) 0.6147* H 4 s(100.00%) 1.0000 0.0011 29. (1.98144) BD ( 1) C 3- H 5 ( 61.95%) 0.7871* C 3 s( 23.34%)p 3.28( 76.57%)d 0.00( 0.09%) 0.0000 0.4831 0.0036 0.0012 0.0523 -0.0054 0.2504 -0.0205 -0.8365 -0.0052 0.0019 -0.0034 -0.0168 -0.0037 0.0249 ( 38.05%) 0.6169* H 5 s(100.00%) 1.0000 0.0015 30. (1.98916) BD ( 1) C 3- H 6 ( 63.49%) 0.7968* C 3 s( 25.05%)p 2.99( 74.86%)d 0.00( 0.09%) 0.0000 0.5005 0.0011 0.0010 0.5650 -0.0110 -0.6416 -0.0061 0.1322 -0.0129 -0.0246 0.0065 -0.0061 -0.0008 -0.0130 ( 36.51%) 0.6043* H 6 s(100.00%) 1.0000 0.0038 31. (1.98824) BD ( 1) C 7- H 8 ( 62.89%) 0.7931* C 7 s( 23.98%)p 3.17( 75.93%)d 0.00( 0.09%) 0.0000 0.4897 0.0007 0.0010 -0.7998 -0.0036 -0.3330 0.0194 0.0912 -0.0043 0.0189 -0.0053 -0.0028 0.0160 -0.0144 ( 37.11%) 0.6092* H 8 s(100.00%) 1.0000 0.0010 32. (1.99036) BD ( 1) C 7- H 9 ( 62.08%) 0.7879* C 7 s( 24.07%)p 3.15( 75.83%)d 0.00( 0.09%) 0.0000 0.4906 0.0015 0.0011 0.0826 -0.0205 0.6727 0.0081 0.5463 -0.0096 0.0046 0.0046 0.0254 -0.0148 0.0034 ( 37.92%) 0.6158* H 9 s(100.00%) 1.0000 0.0007 33. (1.98412) BD ( 1) C 7- H 10 ( 62.60%) 0.7912* C 7 s( 23.71%)p 3.21( 76.20%)d 0.00( 0.09%) 0.0000 0.4869 0.0024 0.0013 0.0811 -0.0177 0.2977 0.0120 -0.8163 0.0046 0.0014 -0.0069 -0.0153 -0.0018 0.0245 ( 37.40%) 0.6115* H 10 s(100.00%) 1.0000 0.0010 34. (1.99093) BD ( 1) S 11- H 12 ( 58.74%) 0.7664* S 11 s( 15.55%)p 5.38( 83.64%)d 0.05( 0.82%) 0.0000 0.0000 0.3933 -0.0281 -0.0005 0.0000 0.6291 0.0309 0.0000 -0.6597 -0.0474 0.0000 0.0306 0.0340 -0.0779 -0.0064 0.0063 0.0015 -0.0449 ( 41.26%) 0.6424* H 12 s(100.00%) 1.0000 0.0044 35. (1.98955) BD ( 1) N 13- H 14 ( 77.37%) 0.8796* N 13 s( 24.15%)p 3.14( 75.77%)d 0.00( 0.08%) 0.0000 0.4914 0.0055 -0.0011 0.8556 -0.0104 0.0113 0.0179 0.1582 0.0035 -0.0052 0.0075 0.0005 0.0232 -0.0132 ( 22.63%) 0.4757* H 14 s(100.00%) 0.9992 0.0397 36. (1.99415) BD ( 1) N 13- H 15 ( 73.91%) 0.8597* N 13 s( 24.48%)p 3.08( 75.43%)d 0.00( 0.09%) 0.0000 0.4948 -0.0067 -0.0008 -0.2099 0.0032 0.7113 0.0128 -0.4517 0.0045 -0.0118 0.0069 -0.0214 -0.0165 -0.0018 ( 26.09%) 0.5108* H 15 s(100.00%) 1.0000 -0.0039 37. (1.99308) BD ( 1) N 13- H 16 ( 73.85%) 0.8594* N 13 s( 23.03%)p 3.34( 76.88%)d 0.00( 0.10%) 0.0000 0.4799 -0.0037 -0.0008 -0.4182 0.0018 0.0316 0.0144 0.7698 0.0093 0.0000 -0.0229 -0.0007 0.0048 0.0200 ( 26.15%) 0.5114* H 16 s(100.00%) 1.0000 0.0089 38. (1.99569) BD ( 1) C 17- O 18 ( 33.80%) 0.5814* C 17 s( 32.38%)p 2.08( 67.45%)d 0.01( 0.17%) 0.0000 0.5686 -0.0235 0.0045 -0.0972 0.0200 -0.7992 -0.0626 0.1481 -0.0112 0.0109 -0.0052 -0.0046 -0.0353 -0.0162 ( 66.20%) 0.8136* O 18 s( 38.01%)p 1.62( 61.71%)d 0.01( 0.28%) 0.0000 0.6165 -0.0109 0.0009 -0.0194 0.0015 0.7259 0.0119 0.2994 0.0026 0.0032 -0.0010 0.0197 -0.0438 -0.0212 39. (1.98680) BD ( 2) C 17- O 18 ( 26.75%) 0.5172* C 17 s( 1.87%)p52.42( 97.85%)d 0.15( 0.28%) 0.0000 0.1361 -0.0115 0.0020 0.3273 -0.0134 -0.1136 -0.0217 -0.9252 0.0417 -0.0169 0.0047 0.0488 -0.0081 0.0084 ( 73.25%) 0.8559* O 18 s( 1.99%)p49.13( 97.78%)d 0.11( 0.23%) 0.0000 0.1410 -0.0045 -0.0002 0.3491 0.0015 0.2559 0.0040 -0.8891 -0.0058 0.0174 0.0005 -0.0400 -0.0141 -0.0130 40. (1.99693) BD ( 1) C 17- O 19 ( 33.70%) 0.5805* C 17 s( 32.77%)p 2.05( 67.05%)d 0.01( 0.18%) 0.0000 0.5720 -0.0205 0.0058 0.6692 0.0609 0.3777 0.0057 0.2749 0.0259 0.0340 0.0155 0.0134 0.0129 -0.0089 ( 66.30%) 0.8142* O 19 s( 38.41%)p 1.60( 61.34%)d 0.01( 0.25%) 0.0000 0.6197 -0.0088 0.0017 -0.6063 -0.0067 -0.4186 -0.0113 -0.2654 -0.0039 0.0346 0.0225 0.0148 0.0171 -0.0161 ---------------- non-Lewis ---------------------------------------------------- 41. (0.04104) BD*( 1) C 1- C 2 ( 49.82%) 0.7058* C 1 s( 30.69%)p 2.26( 69.25%)d 0.00( 0.05%) 0.0000 0.5539 -0.0087 -0.0026 -0.7573 0.0037 -0.2945 -0.0002 0.1798 -0.0028 0.0098 -0.0082 -0.0025 0.0171 -0.0083 ( 50.18%) -0.7084* C 2 s( 27.01%)p 2.70( 72.93%)d 0.00( 0.06%) 0.0000 0.5196 -0.0096 -0.0003 0.7964 0.0114 0.2917 0.0030 -0.0987 -0.0050 0.0144 -0.0039 -0.0016 0.0155 -0.0127 42. (0.02505) BD*( 1) C 1- N 13 ( 64.57%) 0.8035* C 1 s( 18.85%)p 4.30( 81.01%)d 0.01( 0.15%) 0.0000 0.4331 -0.0303 -0.0013 0.1128 0.0098 0.7840 0.0392 0.4254 0.0091 0.0074 0.0041 0.0265 -0.0255 -0.0072 ( 35.43%) -0.5953* N 13 s( 28.27%)p 2.54( 71.68%)d 0.00( 0.05%) 0.0000 0.5317 0.0022 0.0033 -0.2182 0.0005 -0.7014 0.0101 -0.4209 -0.0029 0.0058 0.0031 0.0156 -0.0136 -0.0051 43. (0.12112) BD*( 1) C 1- C 17 ( 43.60%) 0.6603* C 1 s( 26.27%)p 2.80( 73.67%)d 0.00( 0.06%) 0.0000 -0.5124 -0.0094 -0.0007 -0.6362 0.0086 0.5142 -0.0068 -0.2590 0.0210 0.0171 -0.0107 0.0070 -0.0090 0.0065 ( 56.40%) -0.7510* C 17 s( 32.81%)p 2.05( 67.11%)d 0.00( 0.08%) 0.0000 -0.5715 -0.0384 0.0056 0.6551 -0.0024 -0.4477 0.0076 0.2035 0.0092 0.0250 -0.0059 0.0080 -0.0075 0.0070 44. (0.01719) BD*( 1) C 1- H 20 ( 35.89%) 0.5990* C 1 s( 24.26%)p 3.12( 75.65%)d 0.00( 0.09%) 0.0000 -0.4925 -0.0095 -0.0021 -0.0906 -0.0082 -0.1756 0.0038 0.8469 -0.0058 -0.0017 0.0055 0.0138 0.0006 -0.0265 ( 64.11%) -0.8007* H 20 s(100.00%) -1.0000 -0.0036 45. (0.02183) BD*( 1) C 2- C 3 ( 46.99%) 0.6855* C 2 s( 28.49%)p 2.51( 71.46%)d 0.00( 0.04%) 0.0000 -0.5337 0.0092 0.0007 0.1551 0.0068 0.6854 0.0141 0.4696 0.0010 -0.0043 -0.0035 -0.0171 0.0103 -0.0003 ( 53.01%) -0.7281* C 3 s( 27.64%)p 2.62( 72.30%)d 0.00( 0.07%) 0.0000 -0.5256 0.0102 0.0040 -0.1645 0.0018 -0.6595 -0.0016 -0.5108 -0.0110 -0.0071 -0.0047 -0.0208 0.0128 -0.0006 46. (0.01850) BD*( 1) C 2- C 7 ( 47.74%) 0.6910* C 2 s( 27.07%)p 2.69( 72.87%)d 0.00( 0.05%) 0.0000 -0.5203 0.0085 0.0007 0.5792 0.0126 -0.6160 -0.0015 0.1164 -0.0019 0.0190 -0.0026 0.0025 0.0025 0.0119 ( 52.26%) -0.7229* C 7 s( 28.18%)p 2.55( 71.76%)d 0.00( 0.07%) 0.0000 -0.5307 0.0079 0.0041 -0.5878 -0.0008 0.5886 0.0067 -0.1600 -0.0037 0.0210 -0.0059 0.0065 -0.0004 0.0115 47. (0.04501) BD*( 1) C 2- S 11 ( 48.07%) 0.6933* C 2 s( 17.50%)p 4.71( 82.39%)d 0.01( 0.11%) 0.0000 0.4173 0.0292 0.0020 -0.0709 -0.0094 -0.2542 0.0046 0.8679 -0.0307 0.0015 -0.0036 -0.0133 -0.0007 0.0300 ( 51.93%) -0.7206* S 11 s( 15.45%)p 5.43( 83.95%)d 0.04( 0.59%) 0.0000 0.0000 0.3920 -0.0298 0.0000 0.0000 0.0661 -0.0157 0.0000 0.2474 0.0233 0.0000 -0.8786 -0.0356 0.0067 -0.0218 -0.0248 -0.0008 0.0691 48. (0.00637) BD*( 1) C 3- H 4 ( 37.79%) 0.6147* C 3 s( 23.94%)p 3.17( 75.97%)d 0.00( 0.09%) 0.0000 -0.4893 -0.0014 -0.0010 0.8060 -0.0059 0.2988 0.0148 -0.1428 0.0127 -0.0144 0.0093 0.0022 -0.0206 0.0129 ( 62.21%) -0.7887* H 4 s(100.00%) -1.0000 -0.0011 49. (0.00972) BD*( 1) C 3- H 5 ( 38.05%) 0.6169* C 3 s( 23.34%)p 3.28( 76.57%)d 0.00( 0.09%) 0.0000 -0.4831 -0.0036 -0.0012 -0.0523 0.0054 -0.2504 0.0205 0.8365 0.0052 -0.0019 0.0034 0.0168 0.0037 -0.0249 ( 61.95%) -0.7871* H 5 s(100.00%) -1.0000 -0.0015 50. (0.01318) BD*( 1) C 3- H 6 ( 36.51%) 0.6043* C 3 s( 25.05%)p 2.99( 74.86%)d 0.00( 0.09%) 0.0000 -0.5005 -0.0011 -0.0010 -0.5650 0.0110 0.6416 0.0061 -0.1322 0.0129 0.0246 -0.0065 0.0061 0.0008 0.0130 ( 63.49%) -0.7968* H 6 s(100.00%) -1.0000 -0.0038 51. (0.00615) BD*( 1) C 7- H 8 ( 37.11%) 0.6092* C 7 s( 23.98%)p 3.17( 75.93%)d 0.00( 0.09%) 0.0000 -0.4897 -0.0007 -0.0010 0.7998 0.0036 0.3330 -0.0194 -0.0912 0.0043 -0.0189 0.0053 0.0028 -0.0160 0.0144 ( 62.89%) -0.7931* H 8 s(100.00%) -1.0000 -0.0010 52. (0.00646) BD*( 1) C 7- H 9 ( 37.92%) 0.6158* C 7 s( 24.07%)p 3.15( 75.83%)d 0.00( 0.09%) 0.0000 -0.4906 -0.0015 -0.0011 -0.0826 0.0205 -0.6727 -0.0081 -0.5463 0.0096 -0.0046 -0.0046 -0.0254 0.0148 -0.0034 ( 62.08%) -0.7879* H 9 s(100.00%) -1.0000 -0.0007 53. (0.00763) BD*( 1) C 7- H 10 ( 37.40%) 0.6115* C 7 s( 23.71%)p 3.21( 76.20%)d 0.00( 0.09%) 0.0000 -0.4869 -0.0024 -0.0013 -0.0811 0.0177 -0.2977 -0.0120 0.8163 -0.0046 -0.0014 0.0069 0.0153 0.0018 -0.0245 ( 62.60%) -0.7912* H 10 s(100.00%) -1.0000 -0.0010 54. (0.01426) BD*( 1) S 11- H 12 ( 41.26%) 0.6424* S 11 s( 15.55%)p 5.38( 83.64%)d 0.05( 0.82%) 0.0000 0.0000 -0.3933 0.0281 0.0005 0.0000 -0.6291 -0.0309 0.0000 0.6597 0.0474 0.0000 -0.0306 -0.0340 0.0779 0.0064 -0.0063 -0.0015 0.0449 ( 58.74%) -0.7664* H 12 s(100.00%) -1.0000 -0.0044 55. (0.07787) BD*( 1) N 13- H 14 ( 22.63%) 0.4757* N 13 s( 24.15%)p 3.14( 75.77%)d 0.00( 0.08%) 0.0000 -0.4914 -0.0055 0.0011 -0.8556 0.0104 -0.0113 -0.0179 -0.1582 -0.0035 0.0052 -0.0075 -0.0005 -0.0232 0.0132 ( 77.37%) -0.8796* H 14 s(100.00%) -0.9992 -0.0397 56. (0.00887) BD*( 1) N 13- H 15 ( 26.09%) 0.5108* N 13 s( 24.48%)p 3.08( 75.43%)d 0.00( 0.09%) 0.0000 -0.4948 0.0067 0.0008 0.2099 -0.0032 -0.7113 -0.0128 0.4517 -0.0045 0.0118 -0.0069 0.0214 0.0165 0.0018 ( 73.91%) -0.8597* H 15 s(100.00%) -1.0000 0.0039 57. (0.01866) BD*( 1) N 13- H 16 ( 26.15%) 0.5114* N 13 s( 23.03%)p 3.34( 76.88%)d 0.00( 0.10%) 0.0000 -0.4799 0.0037 0.0008 0.4182 -0.0018 -0.0316 -0.0144 -0.7698 -0.0093 0.0000 0.0229 0.0007 -0.0048 -0.0200 ( 73.85%) -0.8594* H 16 s(100.00%) -1.0000 -0.0089 58. (0.06349) BD*( 1) C 17- O 18 ( 66.20%) 0.8136* C 17 s( 32.38%)p 2.08( 67.45%)d 0.01( 0.17%) 0.0000 0.5686 -0.0235 0.0045 -0.0972 0.0200 -0.7992 -0.0626 0.1481 -0.0112 0.0109 -0.0052 -0.0046 -0.0353 -0.0162 ( 33.80%) -0.5814* O 18 s( 38.01%)p 1.62( 61.71%)d 0.01( 0.28%) 0.0000 0.6165 -0.0109 0.0009 -0.0194 0.0015 0.7259 0.0119 0.2994 0.0026 0.0032 -0.0010 0.0197 -0.0438 -0.0212 59. (0.36155) BD*( 2) C 17- O 18 ( 73.25%) 0.8559* C 17 s( 1.87%)p52.42( 97.85%)d 0.15( 0.28%) 0.0000 0.1361 -0.0115 0.0020 0.3273 -0.0134 -0.1136 -0.0217 -0.9252 0.0417 -0.0169 0.0047 0.0488 -0.0081 0.0084 ( 26.75%) -0.5172* O 18 s( 1.99%)p49.13( 97.78%)d 0.11( 0.23%) 0.0000 0.1410 -0.0045 -0.0002 0.3491 0.0015 0.2559 0.0040 -0.8891 -0.0058 0.0174 0.0005 -0.0400 -0.0141 -0.0130 60. (0.05735) BD*( 1) C 17- O 19 ( 66.30%) 0.8142* C 17 s( 32.77%)p 2.05( 67.05%)d 0.01( 0.18%) 0.0000 0.5720 -0.0205 0.0058 0.6692 0.0609 0.3777 0.0057 0.2749 0.0259 0.0340 0.0155 0.0134 0.0129 -0.0089 ( 33.70%) -0.5805* O 19 s( 38.41%)p 1.60( 61.34%)d 0.01( 0.25%) 0.0000 0.6197 -0.0088 0.0017 -0.6063 -0.0067 -0.4186 -0.0113 -0.2654 -0.0039 0.0346 0.0225 0.0148 0.0171 -0.0161 61. (0.00535) RY ( 1) C 1 s( 0.93%)p99.99( 98.69%)d 0.41( 0.38%) 0.0000 -0.0112 0.0938 -0.0183 0.0024 0.5287 -0.0339 0.6434 -0.0055 0.5406 0.0092 -0.0392 0.0042 -0.0426 0.0193 62. (0.00525) RY ( 2) C 1 s( 0.63%)p99.99( 95.85%)d 5.58( 3.52%) 0.0000 -0.0146 0.0780 -0.0041 -0.0157 -0.1650 0.0008 0.6951 -0.0237 -0.6688 -0.0815 0.0527 -0.0134 0.0019 -0.1600 63. (0.00238) RY ( 3) C 1 s( 4.98%)p15.57( 77.53%)d 3.51( 17.49%) 0.0000 0.0042 0.2231 -0.0011 -0.0079 -0.7371 0.0092 0.2146 0.0059 0.4310 -0.3399 -0.1315 -0.0460 0.1474 0.1349 64. (0.00116) RY ( 4) C 1 s( 87.96%)p 0.08( 6.60%)d 0.06( 5.44%) 0.0000 0.0084 0.9364 -0.0520 -0.0069 0.1566 0.0305 -0.1516 0.0281 -0.1293 0.1044 0.0623 -0.0939 0.0904 0.1503 65. (0.00059) RY ( 5) C 1 s( 1.65%)p 0.28( 0.47%)d59.39( 97.88%) 0.0000 0.0044 0.1268 -0.0196 -0.0113 -0.0433 -0.0235 -0.0378 -0.0010 -0.0267 -0.1907 -0.2304 0.1181 -0.9340 0.0553 66. (0.00036) RY ( 6) C 1 s( 3.70%)p 0.56( 2.07%)d25.49( 94.23%) 0.0000 0.0040 0.1571 -0.1107 0.0010 -0.0779 -0.0118 -0.0344 -0.0280 0.1118 0.0423 0.1733 0.8197 0.0493 -0.4860 67. (0.00023) RY ( 7) C 1 s( 0.76%)p 4.28( 3.27%)d99.99( 95.97%) 0.0000 0.0030 0.0871 0.0051 0.0093 0.1355 0.0188 -0.1167 -0.0026 -0.0157 -0.2221 -0.6657 -0.2327 0.1532 -0.6241 68. (0.00014) RY ( 8) C 1 s( 1.36%)p 3.96( 5.40%)d68.33( 93.24%) 0.0000 0.0023 0.0184 0.1153 -0.0179 0.1967 0.0146 -0.1207 -0.0030 0.0124 -0.7505 0.5505 -0.1674 -0.0199 -0.1940 69. (0.00011) RY ( 9) C 1 s( 0.85%)p12.14( 10.31%)d99.99( 88.84%) 0.0000 -0.0037 -0.0567 0.0726 -0.0015 0.2426 0.0004 -0.0326 0.0083 -0.2076 -0.4464 -0.3803 0.4626 0.2605 0.5125 70. (0.00002) RY (10) C 1 s( 97.11%)p 0.00( 0.23%)d 0.03( 2.66%) 71. (0.00514) RY ( 1) C 2 s( 4.36%)p20.40( 88.91%)d 1.54( 6.73%) 0.0000 -0.0152 0.2073 -0.0200 0.0074 -0.3066 0.0184 -0.4491 -0.0289 -0.7695 -0.0310 0.0247 0.0714 0.0327 0.2440 72. (0.00400) RY ( 2) C 2 s( 3.66%)p23.50( 85.89%)d 2.86( 10.45%) 0.0000 -0.0011 0.1907 -0.0135 -0.0136 0.4299 -0.0002 0.6588 -0.0314 -0.4889 0.1185 -0.2074 -0.1713 -0.0185 0.1332 73. (0.00371) RY ( 3) C 2 s( 0.39%)p99.99( 98.37%)d 3.17( 1.24%) 0.0000 0.0049 0.0623 0.0001 -0.0135 0.8210 0.0029 -0.5563 0.0091 0.0002 -0.0213 -0.0847 0.0335 0.0320 -0.0511 74. (0.00064) RY ( 4) C 2 s( 36.08%)p 0.36( 12.82%)d 1.42( 51.10%) 0.0000 0.0067 0.6006 -0.0038 0.0118 0.0130 0.0157 0.0516 -0.0223 0.3529 -0.1850 -0.0244 0.2893 -0.1022 0.6181 75. (0.00050) RY ( 5) C 2 s( 0.12%)p 8.78( 1.08%)d99.99( 98.80%) 0.0000 0.0012 0.0302 0.0178 -0.0176 0.0487 0.0013 -0.0093 -0.0104 0.0890 0.4597 0.4452 -0.2059 0.6753 0.2829 76. (0.00045) RY ( 6) C 2 s( 10.73%)p 0.18( 1.88%)d 8.14( 87.39%) 0.0000 -0.0011 0.3156 -0.0879 -0.0121 -0.1294 -0.0050 0.0093 0.0045 0.0420 0.1551 -0.5470 0.3616 0.5195 -0.3873 77. (0.00036) RY ( 7) C 2 s( 1.46%)p 3.78( 5.50%)d63.93( 93.05%) 0.0000 0.0016 0.0736 0.0956 0.0045 -0.1248 -0.0095 -0.1448 -0.0196 0.1339 -0.3105 -0.4438 -0.7605 0.1949 0.1445 78. (0.00032) RY ( 8) C 2 s( 10.44%)p 0.51( 5.30%)d 8.07( 84.26%) 0.0000 0.0014 0.3230 0.0084 -0.0061 -0.1086 0.0118 -0.1660 -0.0073 0.1158 0.7243 -0.1234 -0.2628 -0.4715 -0.1073 79. (0.00017) RY ( 9) C 2 s( 36.77%)p 0.01( 0.35%)d 1.71( 62.87%) 0.0000 0.0016 0.5666 -0.2160 0.0072 0.0107 -0.0100 0.0498 -0.0066 -0.0274 -0.3034 0.4801 -0.2365 0.0113 -0.5001 80. (0.00002) RY (10) C 2 s( 95.91%)p 0.00( 0.24%)d 0.04( 3.85%) 81. (0.00303) RY ( 1) C 3 s( 0.17%)p99.99( 95.17%)d27.42( 4.66%) 0.0000 -0.0033 0.0411 -0.0005 0.0125 0.5440 -0.0120 -0.6110 0.0077 0.5312 0.1349 0.0357 -0.0007 0.0818 0.1429 82. (0.00292) RY ( 2) C 3 s( 0.24%)p99.99( 95.24%)d18.61( 4.51%) 0.0000 0.0040 0.0490 -0.0023 0.0145 0.7720 0.0078 0.2207 -0.0051 -0.5545 0.1549 0.0455 -0.0045 0.0429 -0.1311 83. (0.00112) RY ( 3) C 3 s( 57.42%)p 0.67( 38.42%)d 0.07( 4.16%) 0.0000 -0.0117 0.7572 -0.0284 0.0063 -0.2170 0.0138 -0.4600 0.0098 -0.3537 0.0969 0.0520 0.0929 -0.0060 -0.1444 84. (0.00019) RY ( 4) C 3 s( 28.89%)p 1.62( 46.94%)d 0.84( 24.18%) 0.0000 0.0163 0.5215 -0.1288 -0.0141 0.1964 -0.0093 0.4728 -0.0156 0.4546 -0.2183 -0.0006 0.2114 -0.3541 -0.1550 85. (0.00008) RY ( 5) C 3 s( 10.01%)p 0.49( 4.93%)d 8.50( 85.06%) 86. (0.00004) RY ( 6) C 3 s( 4.43%)p 2.92( 12.93%)d18.64( 82.63%) 87. (0.00002) RY ( 7) C 3 s( 2.69%)p 0.55( 1.49%)d35.58( 95.81%) 88. (0.00001) RY ( 8) C 3 s( 2.36%)p 1.04( 2.46%)d40.38( 95.19%) 89. (0.00000) RY ( 9) C 3 s( 0.67%)p 0.36( 0.24%)d99.99( 99.09%) 90. (0.00000) RY (10) C 3 s( 93.16%)p 0.03( 2.48%)d 0.05( 4.37%) 91. (0.00107) RY ( 1) H 4 s(100.00%) -0.0011 1.0000 92. (0.00107) RY ( 1) H 5 s(100.00%) -0.0015 1.0000 93. (0.00180) RY ( 1) H 6 s(100.00%) -0.0038 1.0000 94. (0.00318) RY ( 1) C 7 s( 0.74%)p99.99( 93.30%)d 8.12( 5.97%) 0.0000 0.0008 0.0857 -0.0021 0.0023 0.0191 -0.0058 -0.1778 -0.0162 -0.9490 -0.0255 -0.0651 0.1915 -0.0492 -0.1254 95. (0.00274) RY ( 2) C 7 s( 0.11%)p99.99( 93.31%)d58.57( 6.58%) 0.0000 0.0034 0.0332 0.0026 0.0173 0.6985 0.0129 0.6579 -0.0004 -0.1092 0.0382 -0.0029 -0.0022 0.2401 -0.0816 96. (0.00095) RY ( 3) C 7 s( 67.37%)p 0.44( 29.44%)d 0.05( 3.19%) 0.0000 -0.0120 0.8201 -0.0318 0.0079 -0.4005 -0.0102 0.3654 0.0051 -0.0169 -0.1116 0.0783 -0.0894 0.0405 -0.0607 97. (0.00011) RY ( 4) C 7 s( 23.59%)p 2.60( 61.26%)d 0.64( 15.15%) 0.0000 0.0204 0.4571 -0.1629 -0.0091 0.4879 0.0186 -0.5702 -0.0121 0.2212 -0.0828 0.0914 0.1346 0.0837 -0.3335 98. (0.00004) RY ( 5) C 7 s( 3.01%)p 2.03( 6.11%)d30.18( 90.88%) 99. (0.00003) RY ( 6) C 7 s( 8.67%)p 1.15( 10.00%)d 9.38( 81.33%) 100. (0.00002) RY ( 7) C 7 s( 2.60%)p 0.46( 1.19%)d37.07( 96.22%) 101. (0.00001) RY ( 8) C 7 s( 6.77%)p 0.13( 0.87%)d13.64( 92.36%) 102. (0.00000) RY ( 9) C 7 s( 8.92%)p 0.24( 2.13%)d 9.98( 88.95%) 103. (0.00000) RY (10) C 7 s( 78.28%)p 0.03( 2.68%)d 0.24( 19.04%) 104. (0.00096) RY ( 1) H 8 s(100.00%) -0.0010 1.0000 105. (0.00099) RY ( 1) H 9 s(100.00%) -0.0007 1.0000 106. (0.00085) RY ( 1) H 10 s(100.00%) -0.0010 1.0000 107. (0.00213) RY ( 1) S 11 s( 0.65%)p94.84( 61.27%)d58.94( 38.08%) 0.0000 0.0000 0.0001 0.0802 -0.0049 0.0000 -0.0157 -0.4465 0.0000 -0.0242 -0.5783 0.0000 -0.0026 -0.2795 -0.0594 0.2605 0.4626 0.0345 0.3071 108. (0.00196) RY ( 2) S 11 s( 14.58%)p 1.66( 24.26%)d 4.20( 61.16%) 0.0000 0.0000 0.0083 0.3817 -0.0064 0.0000 0.0105 0.4359 0.0000 -0.0029 -0.2121 0.0000 -0.0135 0.0859 0.3646 -0.5240 0.3989 0.1836 0.1062 109. (0.00105) RY ( 3) S 11 s( 13.49%)p 4.71( 63.53%)d 1.70( 22.98%) 0.0000 0.0000 0.0038 0.3673 0.0075 0.0000 -0.0315 -0.1299 0.0000 0.0471 -0.2430 0.0000 -0.0727 0.7422 -0.1683 0.2203 0.0682 -0.0500 -0.3818 110. (0.00041) RY ( 4) S 11 s( 49.55%)p 0.79( 39.30%)d 0.23( 11.15%) 0.0000 0.0000 0.0187 0.7000 -0.0710 0.0000 0.0504 -0.4350 0.0000 -0.0683 0.4039 0.0000 0.0060 -0.1829 0.2803 0.0269 -0.1662 -0.0306 0.0601 111. (0.00008) RY ( 5) S 11 s( 0.08%)p99.99( 17.68%)d99.99( 82.24%) 112. (0.00007) RY ( 6) S 11 s( 0.41%)p13.08( 5.40%)d99.99( 94.19%) 113. (0.00006) RY ( 7) S 11 s( 4.99%)p 0.24( 1.21%)d18.81( 93.81%) 114. (0.00002) RY ( 8) S 11 s( 0.55%)p74.20( 40.88%)d99.99( 58.57%) 115. (0.00002) RY ( 9) S 11 s( 16.69%)p 2.83( 47.26%)d 2.16( 36.05%) 116. (0.00000) RY (10) S 11 s( 98.91%)p 0.01( 0.77%)d 0.00( 0.32%) 117. (0.00175) RY ( 1) H 12 s(100.00%) -0.0044 1.0000 118. (0.00186) RY ( 1) N 13 s( 3.35%)p25.85( 86.60%)d 3.00( 10.05%) 0.0000 -0.0155 0.1813 0.0197 -0.0020 0.2665 0.0029 0.7333 -0.0053 -0.5072 -0.0781 0.0284 0.1099 0.1376 0.2502 119. (0.00123) RY ( 2) N 13 s( 2.04%)p38.83( 79.34%)d 9.11( 18.61%) 0.0000 0.0030 0.1398 0.0296 0.0145 0.8538 -0.0055 -0.1695 0.0042 0.1884 -0.3127 -0.1696 -0.0179 -0.2309 -0.0773 120. (0.00090) RY ( 3) N 13 s( 35.81%)p 1.48( 53.14%)d 0.31( 11.04%) 0.0000 -0.0131 0.5982 0.0096 -0.0124 -0.0618 0.0007 0.3860 -0.0013 0.6152 0.1987 0.1314 -0.0631 0.0634 -0.2138 121. (0.00038) RY ( 4) N 13 s( 43.39%)p 0.66( 28.83%)d 0.64( 27.78%) 0.0000 0.0168 0.6476 -0.1192 0.0072 -0.0210 0.0160 -0.4276 0.0006 -0.3236 0.3389 -0.0463 0.2291 -0.1846 0.2726 122. (0.00018) RY ( 5) N 13 s( 6.55%)p 2.89( 18.94%)d11.38( 74.51%) 0.0000 -0.0028 0.2557 0.0088 -0.0051 -0.2610 -0.0094 0.0412 0.0238 -0.3448 -0.4199 0.1413 -0.3154 -0.4719 -0.4762 123. (0.00009) RY ( 6) N 13 s( 7.40%)p 0.92( 6.79%)d11.60( 85.81%) 124. (0.00003) RY ( 7) N 13 s( 10.93%)p 0.98( 10.76%)d 7.17( 78.31%) 125. (0.00003) RY ( 8) N 13 s( 7.29%)p 1.70( 12.39%)d11.02( 80.33%) 126. (0.00002) RY ( 9) N 13 s( 9.85%)p 0.23( 2.27%)d 8.92( 87.88%) 127. (0.00001) RY (10) N 13 s( 73.47%)p 0.02( 1.18%)d 0.34( 25.35%) 128. (0.00698) RY ( 1) H 14 s(100.00%) -0.0397 0.9992 129. (0.00103) RY ( 1) H 15 s(100.00%) 0.0039 1.0000 130. (0.00254) RY ( 1) H 16 s(100.00%) -0.0089 1.0000 131. (0.02258) RY ( 1) C 17 s( 0.16%)p99.99( 97.83%)d12.63( 2.01%) 0.0000 0.0099 0.0386 0.0010 -0.0331 0.4655 -0.0553 0.8386 -0.0216 0.2317 0.0826 0.0425 0.0098 0.1066 0.0034 132. (0.01424) RY ( 2) C 17 s( 17.23%)p 4.09( 70.53%)d 0.71( 12.24%) 0.0000 0.0565 0.4076 0.0549 0.0577 -0.6701 -0.0310 0.4396 0.0147 -0.2419 -0.3147 0.0150 -0.1177 0.0942 -0.0209 133. (0.00562) RY ( 3) C 17 s( 0.38%)p 0.92( 0.35%)d99.99( 99.26%) 0.0000 0.0007 -0.0366 0.0501 0.0161 -0.0144 0.0062 0.0006 -0.0482 -0.0267 0.3370 -0.3574 -0.7681 0.0917 -0.3910 134. (0.00315) RY ( 4) C 17 s( 20.94%)p 0.12( 2.50%)d 3.66( 76.56%) 0.0000 -0.0034 0.4389 0.1295 -0.0126 -0.1525 -0.0023 0.0046 -0.0061 -0.0383 0.7972 0.0739 0.3233 -0.1279 -0.0616 135. (0.00248) RY ( 5) C 17 s( 1.01%)p 3.20( 3.24%)d94.49( 95.74%) 0.0000 -0.0055 0.0940 0.0355 0.0148 0.1093 0.0290 0.1093 0.0005 -0.0864 -0.1683 -0.2931 0.0013 -0.9133 -0.0952 136. (0.00216) RY ( 6) C 17 s( 4.43%)p19.39( 85.86%)d 2.19( 9.71%) 0.0000 -0.0089 0.1833 -0.1031 0.0283 0.4105 -0.0056 -0.0253 -0.0423 -0.8287 0.0216 0.1987 -0.1559 0.0536 0.1732 137. (0.00038) RY ( 7) C 17 s( 76.83%)p 0.20( 15.27%)d 0.10( 7.91%) 0.0000 -0.0121 0.6308 -0.6085 0.0221 0.2015 -0.0178 -0.2020 0.0125 0.2651 -0.1639 -0.1745 -0.0123 0.1121 -0.0950 138. (0.00010) RY ( 8) C 17 s( 64.56%)p 0.24( 15.27%)d 0.31( 20.17%) 139. (0.00002) RY ( 9) C 17 s( 9.69%)p 0.74( 7.19%)d 8.58( 83.13%) 140. (0.00001) RY (10) C 17 s( 4.94%)p 0.51( 2.51%)d18.72( 92.55%) 141. (0.00102) RY ( 1) O 18 s( 0.97%)p99.43( 96.60%)d 2.50( 2.43%) 0.0000 0.0031 -0.0106 0.0979 0.0002 -0.9309 0.0061 -0.0065 -0.0053 0.3153 -0.1085 0.0703 0.0002 0.0574 0.0651 142. (0.00099) RY ( 2) O 18 s( 0.14%)p99.99( 97.69%)d15.98( 2.18%) 0.0000 -0.0017 0.0269 -0.0252 0.0038 0.3140 -0.0022 -0.0768 -0.0079 0.9340 0.0397 0.0577 0.0748 -0.0772 0.0727 143. (0.00050) RY ( 3) O 18 s( 77.10%)p 0.22( 17.03%)d 0.08( 5.87%) 0.0000 0.0030 0.8773 -0.0353 0.0094 -0.0378 0.0071 -0.4074 0.0022 -0.0529 -0.0802 -0.1171 -0.0248 -0.1919 0.0332 144. (0.00012) RY ( 4) O 18 s( 31.65%)p 1.99( 63.09%)d 0.17( 5.25%) 0.0000 -0.0037 0.3816 0.4134 0.0088 0.0812 -0.0001 0.7882 0.0024 0.0554 -0.2122 0.0218 -0.0686 0.0477 -0.0076 145. (0.00005) RY ( 5) O 18 s( 55.94%)p 0.19( 10.63%)d 0.60( 33.43%) 146. (0.00002) RY ( 6) O 18 s( 12.46%)p 0.98( 12.22%)d 6.04( 75.32%) 147. (0.00001) RY ( 7) O 18 s( 5.14%)p 0.02( 0.12%)d18.43( 94.73%) 148. (0.00001) RY ( 8) O 18 s( 1.86%)p 0.17( 0.31%)d52.52( 97.82%) 149. (0.00000) RY ( 9) O 18 s( 3.74%)p 0.55( 2.06%)d25.16( 94.20%) 150. (0.00000) RY (10) O 18 s( 11.01%)p 0.08( 0.91%)d 8.00( 88.07%) 151. (0.00090) RY ( 1) O 19 s( 0.23%)p99.99( 97.11%)d11.57( 2.66%) 0.0000 0.0015 0.0381 0.0291 -0.0029 0.2460 -0.0024 0.3148 0.0036 -0.9008 -0.0898 0.0241 0.1225 0.0364 0.0404 152. (0.00080) RY ( 2) O 19 s( 7.27%)p12.12( 88.10%)d 0.64( 4.63%) 0.0000 -0.0054 0.2345 -0.1329 0.0081 0.5574 0.0008 -0.7474 0.0028 -0.1082 0.1850 -0.0092 0.0976 -0.0303 0.0396 153. (0.00046) RY ( 3) O 19 s( 71.29%)p 0.26( 18.29%)d 0.15( 10.42%) 0.0000 0.0026 0.8439 -0.0261 0.0018 0.1324 -0.0114 0.3554 -0.0014 0.1973 0.1079 0.0337 -0.0281 0.2871 0.0906 154. (0.00022) RY ( 4) O 19 s( 25.62%)p 2.53( 64.76%)d 0.38( 9.63%) 0.0000 -0.0034 0.2604 0.4340 0.0112 -0.6111 -0.0027 -0.4362 0.0039 -0.2894 -0.0345 0.0431 -0.1153 0.2490 0.1338 155. (0.00004) RY ( 5) O 19 s( 54.37%)p 0.17( 9.10%)d 0.67( 36.53%) 156. (0.00002) RY ( 6) O 19 s( 18.88%)p 0.82( 15.47%)d 3.48( 65.65%) 157. (0.00001) RY ( 7) O 19 s( 18.63%)p 0.11( 2.06%)d 4.26( 79.31%) 158. (0.00001) RY ( 8) O 19 s( 0.63%)p 2.90( 1.82%)d99.99( 97.55%) 159. (0.00000) RY ( 9) O 19 s( 1.12%)p 1.96( 2.18%)d86.70( 96.70%) 160. (0.00000) RY (10) O 19 s( 2.00%)p 0.86( 1.71%)d48.26( 96.30%) 161. (0.00152) RY ( 1) H 20 s(100.00%) -0.0036 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 =============================================================================== 14. LP ( 1) S 11 -- -- 48.8 158.7 -- -- -- -- 15. LP ( 2) S 11 -- -- 75.6 43.3 -- -- -- -- 16. LP ( 1) O 18 -- -- 95.6 269.4 -- -- -- -- 17. LP ( 2) O 18 -- -- 109.7 174.2 -- -- -- -- 18. LP ( 1) O 19 -- -- 69.4 11.7 -- -- -- -- 19. LP ( 2) O 19 -- -- 94.8 115.4 -- -- -- -- 20. LP ( 3) O 19 -- -- 21.5 192.6 -- -- -- -- 21. BD ( 1) C 1- C 2 80.7 200.4 78.0 200.9 2.7 97.8 20.5 1.5 22. BD ( 1) C 1- N 13 61.8 78.6 62.2 81.4 2.5 120.0 253.9 4.5 23. BD ( 1) C 1- C 17 74.6 323.7 72.8 321.7 2.6 104.9 145.2 1.6 25. BD ( 1) C 2- C 3 126.3 256.5 124.8 257.0 1.6 52.6 76.2 1.1 26. BD ( 1) C 2- C 7 99.6 134.0 98.4 133.4 1.4 79.0 314.5 1.5 27. BD ( 1) C 2- S 11 15.7 249.3 16.7 252.8 1.4 -- -- -- 34. BD ( 1) S 11- H 12 90.8 314.5 87.9 313.7 3.1 -- -- -- 35. BD ( 1) N 13- H 14 80.4 355.4 79.6 0.4 5.0 -- -- -- 37. BD ( 1) N 13- H 16 27.4 177.6 28.3 175.4 1.4 -- -- -- 38. BD ( 1) C 17- O 18 96.4 265.3 81.2 262.6 15.5 69.9 90.4 14.5 39. BD ( 2) C 17- O 18 96.4 265.3 158.2 325.2 73.2 152.2 41.0 76.5 40. BD ( 1) C 17- O 19 70.6 34.3 70.5 30.6 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 18:- C 17-: O 19 55.4/44.6 3.9687 39 20 57 58 20 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 14. LP ( 1) S 11 41. BD*( 1) C 1- C 2 0.72 0.83 0.022 14. LP ( 1) S 11 71. RY ( 1) C 2 0.54 1.46 0.025 14. LP ( 1) S 11 72. RY ( 2) C 2 0.64 1.46 0.027 15. LP ( 2) S 11 41. BD*( 1) C 1- C 2 3.01 0.59 0.038 15. LP ( 2) S 11 44. BD*( 1) C 1- H 20 0.80 0.70 0.021 15. LP ( 2) S 11 45. BD*( 1) C 2- C 3 2.90 0.61 0.038 15. LP ( 2) S 11 49. BD*( 1) C 3- H 5 0.82 0.70 0.021 15. LP ( 2) S 11 57. BD*( 1) N 13- H 16 2.18 0.65 0.034 16. LP ( 1) O 18 43. BD*( 1) C 1- C 17 2.01 0.85 0.037 16. LP ( 1) O 18 50. BD*( 1) C 3- H 6 0.97 1.01 0.028 16. LP ( 1) O 18 60. BD*( 1) C 17- O 19 1.43 1.08 0.035 16. LP ( 1) O 18 131. RY ( 1) C 17 7.03 1.37 0.088 16. LP ( 1) O 18 132. RY ( 2) C 17 2.99 1.47 0.059 17. LP ( 2) O 18 42. BD*( 1) C 1- N 13 1.02 0.47 0.020 17. LP ( 2) O 18 43. BD*( 1) C 1- C 17 22.51 0.54 0.099 17. LP ( 2) O 18 50. BD*( 1) C 3- H 6 2.14 0.71 0.035 17. LP ( 2) O 18 60. BD*( 1) C 17- O 19 22.77 0.77 0.118 17. LP ( 2) O 18 132. RY ( 2) C 17 1.09 1.17 0.032 17. LP ( 2) O 18 134. RY ( 4) C 17 1.44 2.77 0.056 18. LP ( 1) O 19 43. BD*( 1) C 1- C 17 3.59 0.85 0.049 18. LP ( 1) O 19 55. BD*( 1) N 13- H 14 4.39 0.89 0.056 18. LP ( 1) O 19 131. RY ( 1) C 17 4.62 1.37 0.071 18. LP ( 1) O 19 132. RY ( 2) C 17 3.25 1.48 0.062 19. LP ( 2) O 19 41. BD*( 1) C 1- C 2 0.54 0.59 0.016 19. LP ( 2) O 19 43. BD*( 1) C 1- C 17 16.08 0.57 0.086 19. LP ( 2) O 19 55. BD*( 1) N 13- H 14 22.13 0.61 0.104 19. LP ( 2) O 19 58. BD*( 1) C 17- O 18 19.52 0.81 0.112 19. LP ( 2) O 19 59. BD*( 2) C 17- O 18 2.80 0.31 0.026 19. LP ( 2) O 19 131. RY ( 1) C 17 1.29 1.09 0.034 19. LP ( 2) O 19 134. RY ( 4) C 17 0.62 2.80 0.037 19. LP ( 2) O 19 135. RY ( 5) C 17 1.11 2.69 0.049 20. LP ( 3) O 19 58. BD*( 1) C 17- O 18 1.73 0.79 0.033 20. LP ( 3) O 19 59. BD*( 2) C 17- O 18 87.74 0.29 0.142 20. LP ( 3) O 19 133. RY ( 3) C 17 3.37 2.44 0.081 20. LP ( 3) O 19 139. RY ( 9) C 17 0.58 2.28 0.033 20. LP ( 3) O 19 151. RY ( 1) O 19 0.52 1.29 0.023 20. LP ( 3) O 19 158. RY ( 8) O 19 0.72 2.26 0.036 21. BD ( 1) C 1- C 2 43. BD*( 1) C 1- C 17 0.57 0.88 0.020 21. BD ( 1) C 1- C 2 44. BD*( 1) C 1- H 20 0.62 1.01 0.022 21. BD ( 1) C 1- C 2 45. BD*( 1) C 2- C 3 0.54 0.92 0.020 21. BD ( 1) C 1- C 2 48. BD*( 1) C 3- H 4 1.23 1.02 0.032 21. BD ( 1) C 1- C 2 51. BD*( 1) C 7- H 8 1.17 1.01 0.031 21. BD ( 1) C 1- C 2 55. BD*( 1) N 13- H 14 0.71 0.92 0.023 21. BD ( 1) C 1- C 2 59. BD*( 2) C 17- O 18 0.51 0.62 0.016 21. BD ( 1) C 1- C 2 60. BD*( 1) C 17- O 19 0.74 1.11 0.026 21. BD ( 1) C 1- C 2 82. RY ( 2) C 3 0.97 1.37 0.033 21. BD ( 1) C 1- C 2 95. RY ( 2) C 7 0.87 1.41 0.031 21. BD ( 1) C 1- C 2 131. RY ( 1) C 17 0.56 1.40 0.025 22. BD ( 1) C 1- N 13 45. BD*( 1) C 2- C 3 1.26 1.03 0.032 22. BD ( 1) C 1- N 13 55. BD*( 1) N 13- H 14 0.65 1.03 0.023 22. BD ( 1) C 1- N 13 58. BD*( 1) C 17- O 18 1.18 1.23 0.034 22. BD ( 1) C 1- N 13 59. BD*( 2) C 17- O 18 0.71 0.72 0.020 23. BD ( 1) C 1- C 17 41. BD*( 1) C 1- C 2 0.54 0.88 0.019 23. BD ( 1) C 1- C 17 43. BD*( 1) C 1- C 17 0.51 0.86 0.019 23. BD ( 1) C 1- C 17 46. BD*( 1) C 2- C 7 1.67 0.89 0.034 23. BD ( 1) C 1- C 17 56. BD*( 1) N 13- H 15 1.82 0.96 0.037 23. BD ( 1) C 1- C 17 72. RY ( 2) C 2 0.87 1.50 0.032 23. BD ( 1) C 1- C 17 141. RY ( 1) O 18 0.58 1.73 0.028 23. BD ( 1) C 1- C 17 152. RY ( 2) O 19 0.72 1.90 0.033 24. BD ( 1) C 1- H 20 47. BD*( 1) C 2- S 11 4.39 0.62 0.047 24. BD ( 1) C 1- H 20 57. BD*( 1) N 13- H 16 2.10 0.90 0.039 24. BD ( 1) C 1- H 20 59. BD*( 2) C 17- O 18 4.04 0.56 0.042 24. BD ( 1) C 1- H 20 71. RY ( 1) C 2 0.55 1.46 0.025 24. BD ( 1) C 1- H 20 120. RY ( 3) N 13 0.53 1.77 0.027 24. BD ( 1) C 1- H 20 136. RY ( 6) C 17 0.63 1.28 0.025 25. BD ( 1) C 2- C 3 41. BD*( 1) C 1- C 2 0.68 0.87 0.022 25. BD ( 1) C 2- C 3 42. BD*( 1) C 1- N 13 3.13 0.78 0.044 25. BD ( 1) C 2- C 3 46. BD*( 1) C 2- C 7 0.72 0.88 0.022 25. BD ( 1) C 2- C 3 50. BD*( 1) C 3- H 6 0.57 1.02 0.021 25. BD ( 1) C 2- C 3 52. BD*( 1) C 7- H 9 1.71 0.98 0.036 25. BD ( 1) C 2- C 3 61. RY ( 1) C 1 0.82 1.39 0.030 25. BD ( 1) C 2- C 3 63. RY ( 3) C 1 0.66 1.60 0.029 25. BD ( 1) C 2- C 3 94. RY ( 1) C 7 0.63 1.36 0.026 25. BD ( 1) C 2- C 3 107. RY ( 1) S 11 0.59 1.10 0.023 26. BD ( 1) C 2- C 7 41. BD*( 1) C 1- C 2 0.54 0.88 0.019 26. BD ( 1) C 2- C 7 43. BD*( 1) C 1- C 17 2.12 0.86 0.038 26. BD ( 1) C 2- C 7 45. BD*( 1) C 2- C 3 0.71 0.90 0.022 26. BD ( 1) C 2- C 7 50. BD*( 1) C 3- H 6 1.43 1.02 0.034 26. BD ( 1) C 2- C 7 54. BD*( 1) S 11- H 12 0.50 0.77 0.018 26. BD ( 1) C 2- C 7 62. RY ( 2) C 1 0.85 1.50 0.032 26. BD ( 1) C 2- C 7 81. RY ( 1) C 3 1.23 1.35 0.036 26. BD ( 1) C 2- C 7 108. RY ( 2) S 11 0.80 1.23 0.028 27. BD ( 1) C 2- S 11 44. BD*( 1) C 1- H 20 1.97 0.95 0.039 27. BD ( 1) C 2- S 11 49. BD*( 1) C 3- H 5 2.00 0.95 0.039 27. BD ( 1) C 2- S 11 53. BD*( 1) C 7- H 10 2.38 0.95 0.042 27. BD ( 1) C 2- S 11 61. RY ( 1) C 1 0.61 1.36 0.026 27. BD ( 1) C 2- S 11 62. RY ( 2) C 1 1.04 1.46 0.035 27. BD ( 1) C 2- S 11 81. RY ( 1) C 3 0.64 1.31 0.026 27. BD ( 1) C 2- S 11 82. RY ( 2) C 3 0.64 1.31 0.026 27. BD ( 1) C 2- S 11 94. RY ( 1) C 7 1.23 1.33 0.036 28. BD ( 1) C 3- H 4 41. BD*( 1) C 1- C 2 3.09 0.80 0.044 29. BD ( 1) C 3- H 5 47. BD*( 1) C 2- S 11 4.74 0.58 0.047 30. BD ( 1) C 3- H 6 46. BD*( 1) C 2- C 7 2.67 0.81 0.041 30. BD ( 1) C 3- H 6 71. RY ( 1) C 2 0.53 1.42 0.024 31. BD ( 1) C 7- H 8 41. BD*( 1) C 1- C 2 3.15 0.81 0.045 32. BD ( 1) C 7- H 9 45. BD*( 1) C 2- C 3 2.32 0.84 0.039 33. BD ( 1) C 7- H 10 47. BD*( 1) C 2- S 11 3.96 0.59 0.043 34. BD ( 1) S 11- H 12 46. BD*( 1) C 2- C 7 1.42 0.86 0.031 35. BD ( 1) N 13- H 14 41. BD*( 1) C 1- C 2 2.19 0.97 0.041 35. BD ( 1) N 13- H 14 42. BD*( 1) C 1- N 13 0.61 0.88 0.021 35. BD ( 1) N 13- H 14 43. BD*( 1) C 1- C 17 1.04 0.95 0.028 35. BD ( 1) N 13- H 14 63. RY ( 3) C 1 0.54 1.70 0.027 36. BD ( 1) N 13- H 15 43. BD*( 1) C 1- C 17 0.98 0.98 0.028 36. BD ( 1) N 13- H 15 62. RY ( 2) C 1 0.78 1.62 0.032 37. BD ( 1) N 13- H 16 44. BD*( 1) C 1- H 20 1.17 1.10 0.032 37. BD ( 1) N 13- H 16 61. RY ( 1) C 1 0.53 1.51 0.025 37. BD ( 1) N 13- H 16 62. RY ( 2) C 1 0.85 1.61 0.033 39. BD ( 2) C 17- O 18 42. BD*( 1) C 1- N 13 0.68 0.61 0.018 39. BD ( 2) C 17- O 18 44. BD*( 1) C 1- H 20 0.77 0.81 0.022 39. BD ( 2) C 17- O 18 54. BD*( 1) S 11- H 12 1.07 0.60 0.023 39. BD ( 2) C 17- O 18 59. BD*( 2) C 17- O 18 2.65 0.42 0.030 39. BD ( 2) C 17- O 18 151. RY ( 1) O 19 0.61 1.42 0.026 40. BD ( 1) C 17- O 19 41. BD*( 1) C 1- C 2 0.65 1.17 0.025 40. BD ( 1) C 17- O 19 55. BD*( 1) N 13- H 14 0.62 1.20 0.024 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C5H11NO2S) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 2.00000 -10.25128 2. CR ( 1) C 2 2.00000 -10.25110 3. CR ( 1) C 3 2.00000 -10.17896 4. CR ( 1) C 7 2.00000 -10.19266 5. CR ( 1) S 11 2.00000 -88.16145 6. CR ( 2) S 11 1.99999 -8.65814 7. CR ( 3) S 11 1.99999 -5.90055 8. CR ( 4) S 11 1.99999 -5.90169 9. CR ( 5) S 11 1.99999 -5.90397 10. CR ( 1) N 13 2.00000 -14.43777 11. CR ( 1) C 17 2.00000 -10.28338 12. CR ( 1) O 18 2.00000 -19.09400 13. CR ( 1) O 19 2.00000 -19.10284 14. LP ( 1) S 11 1.99129 -0.49817 41(v),72(v),71(v) 15. LP ( 2) S 11 1.95605 -0.25180 41(v),45(v),57(r),49(r) 44(r) 16. LP ( 1) O 18 1.97350 -0.53000 131(v),132(v),43(v),60(v) 50(r) 17. LP ( 2) O 18 1.86714 -0.22524 60(v),43(v),50(r),134(v) 132(v),42(r) 18. LP ( 1) O 19 1.96836 -0.53256 131(v),55(r),43(v),132(v) 19. LP ( 2) O 19 1.83371 -0.25486 55(r),58(v),43(v),59(v) 131(v),135(v),134(v),41(r) 20. LP ( 3) O 19 1.62033 -0.23270 59(v),133(v),58(v),158(g) 139(v),151(g) 21. BD ( 1) C 1- C 2 1.97725 -0.56048 48(v),51(v),82(v),95(v) 60(v),55(v),44(g),43(g) 131(v),45(g),59(v) 22. BD ( 1) C 1- N 13 1.99188 -0.66701 45(v),58(v),59(v),55(g) 23. BD ( 1) C 1- C 17 1.98349 -0.53863 56(v),46(v),72(v),152(v) 141(v),41(g),43(g) 24. BD ( 1) C 1- H 20 1.96189 -0.50118 47(v),59(v),57(v),136(v) 71(v),120(v) 25. BD ( 1) C 2- C 3 1.97846 -0.53252 42(v),52(v),61(v),46(g) 41(g),63(v),94(v),107(v) 50(g) 26. BD ( 1) C 2- C 7 1.98078 -0.53916 43(v),50(v),81(v),62(v) 108(v),45(g),41(g),54(v) 27. BD ( 1) C 2- S 11 1.97368 -0.50045 53(v),49(v),44(v),94(v) 62(v),81(v),82(v),61(v) 28. BD ( 1) C 3- H 4 1.98809 -0.46443 41(v) 29. BD ( 1) C 3- H 5 1.98144 -0.46420 47(v) 30. BD ( 1) C 3- H 6 1.98916 -0.46189 46(v),71(v) 31. BD ( 1) C 7- H 8 1.98824 -0.47356 41(v) 32. BD ( 1) C 7- H 9 1.99036 -0.48054 45(v) 33. BD ( 1) C 7- H 10 1.98412 -0.47497 47(v) 34. BD ( 1) S 11- H 12 1.99093 -0.51287 46(v) 35. BD ( 1) N 13- H 14 1.98955 -0.62935 41(v),43(v),42(g),63(v) 36. BD ( 1) N 13- H 15 1.99415 -0.66235 43(v),62(v) 37. BD ( 1) N 13- H 16 1.99308 -0.65516 44(v),62(v),61(v) 38. BD ( 1) C 17- O 18 1.99569 -0.82542 39. BD ( 2) C 17- O 18 1.98680 -0.36364 59(g),54(r),44(v),42(v) 151(v) 40. BD ( 1) C 17- O 19 1.99693 -0.83734 41(v),55(r) ------ non-Lewis ---------------------------------- 41. BD*( 1) C 1- C 2 0.04104 0.33676 42. BD*( 1) C 1- N 13 0.02505 0.24838 43. BD*( 1) C 1- C 17 0.12112 0.31878 44. BD*( 1) C 1- H 20 0.01719 0.44511 45. BD*( 1) C 2- C 3 0.02183 0.35965 46. BD*( 1) C 2- C 7 0.01850 0.34683 47. BD*( 1) C 2- S 11 0.04501 0.11771 48. BD*( 1) C 3- H 4 0.00637 0.45775 49. BD*( 1) C 3- H 5 0.00972 0.44702 50. BD*( 1) C 3- H 6 0.01318 0.48466 51. BD*( 1) C 7- H 8 0.00615 0.45335 52. BD*( 1) C 7- H 9 0.00646 0.44664 53. BD*( 1) C 7- H 10 0.00763 0.44658 54. BD*( 1) S 11- H 12 0.01426 0.23476 55. BD*( 1) N 13- H 14 0.07787 0.35918 56. BD*( 1) N 13- H 15 0.00887 0.41748 57. BD*( 1) N 13- H 16 0.01866 0.39448 58. BD*( 1) C 17- O 18 0.06349 0.55868 59. BD*( 2) C 17- O 18 0.36155 0.05484 60. BD*( 1) C 17- O 19 0.05735 0.54871 61. RY ( 1) C 1 0.00535 0.85711 62. RY ( 2) C 1 0.00525 0.95865 63. RY ( 3) C 1 0.00238 1.06636 64. RY ( 4) C 1 0.00116 1.50398 65. RY ( 5) C 1 0.00059 2.14685 66. RY ( 6) C 1 0.00036 2.17171 67. RY ( 7) C 1 0.00023 1.99680 68. RY ( 8) C 1 0.00014 2.09374 69. RY ( 9) C 1 0.00011 1.84122 70. RY (10) C 1 0.00002 4.18090 71. RY ( 1) C 2 0.00514 0.95707 72. RY ( 2) C 2 0.00400 0.96547 73. RY ( 3) C 2 0.00371 0.80067 74. RY ( 4) C 2 0.00064 1.64887 75. RY ( 5) C 2 0.00050 2.02472 76. RY ( 6) C 2 0.00045 2.08377 77. RY ( 7) C 2 0.00036 2.11235 78. RY ( 8) C 2 0.00032 1.88871 79. RY ( 9) C 2 0.00017 2.15294 80. RY (10) C 2 0.00002 4.03100 81. RY ( 1) C 3 0.00303 0.81222 82. RY ( 2) C 3 0.00292 0.80957 83. RY ( 3) C 3 0.00112 1.15742 84. RY ( 4) C 3 0.00019 1.22938 85. RY ( 5) C 3 0.00008 2.10209 86. RY ( 6) C 3 0.00004 1.90611 87. RY ( 7) C 3 0.00002 1.94654 88. RY ( 8) C 3 0.00001 2.09897 89. RY ( 9) C 3 0.00000 1.92266 90. RY (10) C 3 0.00000 3.83433 91. RY ( 1) H 4 0.00107 0.68018 92. RY ( 1) H 5 0.00107 0.68616 93. RY ( 1) H 6 0.00180 0.73589 94. RY ( 1) C 7 0.00318 0.82988 95. RY ( 2) C 7 0.00274 0.85400 96. RY ( 3) C 7 0.00095 1.23546 97. RY ( 4) C 7 0.00011 1.08646 98. RY ( 5) C 7 0.00004 2.07230 99. RY ( 6) C 7 0.00003 1.97127 100. RY ( 7) C 7 0.00002 1.93562 101. RY ( 8) C 7 0.00001 2.05254 102. RY ( 9) C 7 0.00000 2.15024 103. RY (10) C 7 0.00000 3.52911 104. RY ( 1) H 8 0.00096 0.67122 105. RY ( 1) H 9 0.00099 0.69466 106. RY ( 1) H 10 0.00085 0.67206 107. RY ( 1) S 11 0.00213 0.57032 108. RY ( 2) S 11 0.00196 0.68700 109. RY ( 3) S 11 0.00105 0.56180 110. RY ( 4) S 11 0.00041 0.54388 111. RY ( 5) S 11 0.00008 0.98805 112. RY ( 6) S 11 0.00007 0.83017 113. RY ( 7) S 11 0.00006 0.93166 114. RY ( 8) S 11 0.00002 0.80019 115. RY ( 9) S 11 0.00002 0.63137 116. RY (10) S 11 0.00000 3.89606 117. RY ( 1) H 12 0.00175 0.78196 118. RY ( 1) N 13 0.00186 1.02294 119. RY ( 2) N 13 0.00123 1.09036 120. RY ( 3) N 13 0.00090 1.26819 121. RY ( 4) N 13 0.00038 1.39876 122. RY ( 5) N 13 0.00018 1.80262 123. RY ( 6) N 13 0.00009 1.93333 124. RY ( 7) N 13 0.00003 2.04751 125. RY ( 8) N 13 0.00003 1.87270 126. RY ( 9) N 13 0.00002 2.20626 127. RY (10) N 13 0.00001 3.22849 128. RY ( 1) H 14 0.00698 0.68419 129. RY ( 1) H 15 0.00103 0.58709 130. RY ( 1) H 16 0.00254 0.64154 131. RY ( 1) C 17 0.02258 0.83946 132. RY ( 2) C 17 0.01424 0.94356 133. RY ( 3) C 17 0.00562 2.20443 134. RY ( 4) C 17 0.00315 2.54573 135. RY ( 5) C 17 0.00248 2.43173 136. RY ( 6) C 17 0.00216 0.78154 137. RY ( 7) C 17 0.00038 1.26518 138. RY ( 8) C 17 0.00010 3.26697 139. RY ( 9) C 17 0.00002 2.04928 140. RY (10) C 17 0.00001 2.19495 141. RY ( 1) O 18 0.00102 1.19604 142. RY ( 2) O 18 0.00099 1.13896 143. RY ( 3) O 18 0.00050 2.27965 144. RY ( 4) O 18 0.00012 1.12089 145. RY ( 5) O 18 0.00005 3.13840 146. RY ( 6) O 18 0.00002 2.31313 147. RY ( 7) O 18 0.00001 1.99840 148. RY ( 8) O 18 0.00001 1.98074 149. RY ( 9) O 18 0.00000 2.02453 150. RY (10) O 18 0.00000 2.71601 151. RY ( 1) O 19 0.00090 1.05903 152. RY ( 2) O 19 0.00080 1.35848 153. RY ( 3) O 19 0.00046 2.12612 154. RY ( 4) O 19 0.00022 1.18556 155. RY ( 5) O 19 0.00004 3.14247 156. RY ( 6) O 19 0.00002 2.41516 157. RY ( 7) O 19 0.00001 2.06837 158. RY ( 8) O 19 0.00001 2.02600 159. RY ( 9) O 19 0.00000 1.90526 160. RY (10) O 19 0.00000 2.49738 161. RY ( 1) H 20 0.00152 0.63695 ------------------------------- Total Lewis 78.92628 ( 98.6578%) Valence non-Lewis 0.94131 ( 1.1766%) Rydberg non-Lewis 0.13241 ( 0.1655%) ------------------------------- Total unit 1 80.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 11 2 18 2 19 3 END BOND S 1 2 S 1 13 S 1 17 S 1 20 S 2 3 S 2 7 S 2 11 S 3 4 S 3 5 S 3 6 S 7 8 S 7 9 S 7 10 S 11 12 S 13 14 S 13 15 S 13 16 D 17 18 S 17 19 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 3398874 words of 99909636 available 5 candidate reference structure(s) calculated by SR LEWIS 0 candidate reference structure(s) added by SR HBRES Initial loops searched 12 bonding pattern(s); 3 were retained Delocalization list threshold set to 6.98 kcal/mol for reference 1 Delocalization list threshold set to 1.20 kcal/mol for reference 2 Delocalization list threshold set to 1.00 kcal/mol for reference 3 Reference 1: rho*=1.85049, f(w)=0.88286 converged after 33 iterations Warning: reference structure has lower weight than 1 of the secondaries Reference 2: rho*=1.12434, f(w)=0.92910 converged after 70 iterations Reference 3: rho*=1.07372, f(w)=0.93329 converged after 74 iterations Multi-ref( 3): D(W)=0.03675, F(W)=0.11787 converged after 211 iterations 1 reference structure has low weight (<35.0% of 22.3%); discarded Multi-ref( 2): D(W)=0.03708, F(W)=0.11001 converged after 213 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 2 0.47157 1.12434 0.05333 0.92910 0.94704 0.94704 3 0.52843 1.07372 0.04761 0.93329 0.95905 0.95905 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 1 0 0 0 1 2. C 1 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 3. C 0 1 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 4. H 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5. H 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6. H 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7. C 0 1 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 8. H 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 9. H 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 10. H 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 11. S 0 1 0 0 0 0 0 0 0 0 2 1 0 0 0 0 0 12. H 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 13. N 1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 14. H 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 15. H 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 16. H 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 17. C 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18. O 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 19. O 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 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 0 0 1 2. C 0 0 0 3. C 0 0 0 4. H 0 0 0 5. H 0 0 0 6. H 0 0 0 7. C 0 0 0 8. H 0 0 0 9. H 0 0 0 10. H 0 0 0 11. S 0 0 0 12. H 0 0 0 13. N 0 0 0 14. H 0 0 0 15. H 0 0 0 16. H 0 0 0 17. C 2 1 0 18. O 2 0 0 19. O 0 3 0 20. H 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1*(3) 38.68 2*(4) 34.22 ( C 17- O 18), C 17- O 19, O 18, ( O 19) 3 (2) 3.10 ( C 1- C 17), C 17- O 19, C 1, ( O 19) 4 (2) 1.64 C 17- O 18, ( C 17- O 19), ( O 18), O 19 5 (2) 1.40 ( C 1- C 17), C 17- O 18, C 1, ( O 18) 6 (2) 1.32 ( N 13- H 14), H 14- O 19, N 13, ( O 19) 7 (2) 1.31 ( C 1- C 17), ( C 17- O 18), C 17- O 19, C 17- O 19, C 1, O 18, ( O 19), ( O 19) 8 (2) 1.14 ( N 13- H 14), H 14- O 19, ( C 17- O 18), C 17- O 19, N 13, O 18, ( O 19), ( O 19) 9 1.14 ( C 17- O 18), ( C 17- O 18), C 17- O 19, C 17- O 19, O 18, O 18, ( O 19), ( O 19) 10 (2) 0.86 ( N 13- H 14), N 13- O 19, H 14, ( O 19) 11 (2) 0.85 ( N 13- H 14), N 13- O 19, ( C 17- O 18), C 17- O 19, H 14, O 18, ( O 19), ( O 19) 12 0.53 C 1- C 2, ( C 1- N 13), ( C 2- C 3), ( C 17- O 18), C 17- O 19, N 13, O 18, ( O 19) 13 0.52 ( C 1- C 2), C 2- S 11, C 1, ( S 11) 14 0.52 C 1- C 2, ( C 1- H 20), ( C 2- S 11), S 11 15 0.48 C 1- C 2, ( C 1- H 20), ( C 2- S 11), ( C 17- O 18), C 17- O 19, S 11, O 18, ( O 19) 16 0.44 ( C 1- C 2), C 2- S 11, ( C 17- O 18), C 17- O 19, C 1, ( S 11), O 18, ( O 19) 17 0.41 C 2- C 3, ( C 2- S 11), ( C 3- H 5), S 11 18 0.37 C 1- N 13, ( C 1- H 20), ( N 13- H 16), H 16 19 0.36 C 2- C 3, ( C 2- S 11), ( C 3- H 5), ( C 17- O 18), C 17- O 19, S 11, O 18, ( O 19) 20 0.36 ( C 2- C 3), C 2- S 11, C 3, ( S 11) 21 0.35 ( C 2- C 3), C 2- S 11, ( C 17- O 18), C 17- O 19, C 3, ( S 11), O 18, ( O 19) 22 0.35 C 1- C 2, ( C 1- H 20), ( C 2- S 11), ( C 17- O 18), C 17- O 19, O 18, ( O 19), H 20 23 0.34 C 2- C 7, ( C 2- S 11), ( C 7- H 10), S 11 24 0.34 ( C 1- C 2), C 2- C 3, ( C 3- H 4), ( C 17- O 18), C 17- O 19, H 4, O 18, ( O 19) 25 0.33 C 1- N 13, ( C 1- H 20), ( N 13- H 16), ( C 17- O 18), C 17- O 19, H 16, O 18, ( O 19) 26 0.33 ( C 1- N 13), C 1- O 18, N 13, ( O 18) 27 0.32 ( C 1- N 13), N 13- O 18, C 1, ( O 18) 28 0.30 ( C 2- C 3), C 2- C 7, ( C 7- H 9), H 9 29 0.30 C 1- N 13, ( C 1- C 17), ( N 13- H 15), H 15 30 0.29 C 2- C 7, ( C 2- S 11), ( C 7- H 10), ( C 17- O 18), C 17- O 19, S 11, O 18, ( O 19) 31 0.29 C 1- C 2, ( C 1- C 17), ( C 2- C 7), C 17 32 0.27 ( S 11- H 12), S 11- O 18, ( C 17- O 18), H 12 33 0.26 C 1- N 13, ( C 1- C 17), ( N 13- H 15), ( C 17- O 18), C 17- O 19, H 15, O 18, ( O 19) 34 0.26 ( C 1- C 2), C 2- C 3, ( C 3- H 4), H 4 35 0.26 ( C 1- C 2), C 2- C 7, ( C 7- H 8), H 8 36 0.25 C 1- C 2, ( C 1- H 20), ( C 2- S 11), H 20 37 0.25 C 2- C 3, ( C 2- S 11), ( C 3- H 5), H 5 38 0.24 C 2- C 3, ( C 2- C 7), ( C 3- H 6), C 7 39 0.24 ( C 1- C 2), C 2- C 3, ( C 3- H 4), C 1 40 0.23 ( C 1- C 2), C 2- C 7, ( C 7- H 8), C 1 41 0.22 C 1- C 2, ( C 1- C 17), ( C 2- C 7), ( C 17- O 18), C 17- O 19, C 17, O 18, ( O 19) 42 0.22 ( C 2- C 7), C 2- S 11, ( S 11- H 12), C 7 43 0.22 C 2- C 3, ( C 2- C 7), ( C 3- H 6), ( C 17- O 18), C 17- O 19, C 7, O 18, ( O 19) 44 0.21 ( C 1- C 2), C 2- C 3, ( C 3- H 4), ( C 17- O 18), C 17- O 19, C 1, O 18, ( O 19) 45 0.21 ( C 1- C 2), C 2- C 7, ( C 7- H 8), ( C 17- O 18), C 17- O 19, C 1, O 18, ( O 19) 46 0.21 C 2- C 7, ( C 2- S 11), ( C 7- H 10), H 10 47 0.20 C 2- C 3, ( C 2- S 11), ( C 3- H 5), ( C 17- O 18), C 17- O 19, H 5, O 18, ( O 19) 48 0.19 ( C 2- C 3), C 2- C 7, ( C 7- H 9), C 3 49 0.19 C 1- N 13, ( C 1- H 20), ( N 13- H 16), H 20 50 0.18 ( C 2- C 7), C 2- S 11, ( S 11- H 12), ( C 17- O 18), C 17- O 19, C 7, O 18, ( O 19) 51 0.18 ( C 3- H 6), H 6- O 18, ( C 17- O 18), C 17- O 19, C 3, ( O 19) 52 0.18 ( C 3- H 6), H 6- O 18, C 3, ( O 18) 53 0.18 ( C 3- H 6), C 3- O 18, H 6, ( O 18) 54 0.18 ( C 3- H 6), C 3- O 18, ( C 17- O 18), C 17- O 19, H 6, ( O 19) 55 0.17 ( C 1- C 2), C 1- N 13, ( N 13- H 14), ( C 17- O 18), C 17- O 19, C 2, O 18, ( O 19) 56 0.17 ( C 1- C 2), C 1- N 13, ( N 13- H 14), C 2 57 0.16 ( C 2- C 3), C 2- C 7, ( C 7- H 9), ( C 17- O 18), C 17- O 19, C 3, O 18, ( O 19) 58 0.13 C 1- C 2, ( C 1- N 13), ( C 2- C 3), N 13 59 0.12 C 2- C 7, ( C 2- S 11), ( C 7- H 10), ( C 17- O 18), C 17- O 19, H 10, O 18, ( O 19) 60 0.11 C 2- C 3, ( C 2- C 7), ( C 3- H 6), H 6 61 0.10 S 11- H 16, ( N 13- H 16), ( S 11), N 13 62 0.10 S 11- N 13, ( N 13- H 16), ( S 11), H 16 63-74 0.71 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0798 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.9661 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0338 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 1.0000 0.0034 1.0070 0.0000 0.0000 0.0000 1.0068 0.0000 0.0000 c 0.9661 --- 0.9190 0.0000 0.0000 0.0000 0.9389 0.0000 0.0000 i 0.0338 --- 0.0880 0.0000 0.0000 0.0000 0.0679 0.0000 0.0000 3. C t 0.0000 1.0070 0.0159 0.9895 0.9878 0.9862 0.0000 0.0000 0.0000 c 0.0000 0.9190 --- 0.7478 0.7518 0.7202 0.0000 0.0000 0.0000 i 0.0000 0.0880 --- 0.2417 0.2360 0.2660 0.0000 0.0000 0.0000 4. H t 0.0000 0.0000 0.9895 0.0061 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7478 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2417 --- 0.0000 0.0000 0.0000 0.0000 0.0000 5. H t 0.0000 0.0000 0.9878 0.0000 0.0045 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7518 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2360 0.0000 --- 0.0000 0.0000 0.0000 0.0000 6. H t 0.0000 0.0000 0.9862 0.0000 0.0000 0.0055 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7202 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2660 0.0000 0.0000 --- 0.0000 0.0000 0.0000 7. C t 0.0000 1.0068 0.0000 0.0000 0.0000 0.0000 0.0098 0.9930 0.9930 c 0.0000 0.9389 0.0000 0.0000 0.0000 0.0000 --- 0.7369 0.7531 i 0.0000 0.0679 0.0000 0.0000 0.0000 0.0000 --- 0.2561 0.2399 8. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9930 0.0026 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7369 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2561 --- 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9930 0.0000 0.0035 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7531 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2399 0.0000 --- 10. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9903 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7407 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2496 0.0000 0.0000 11. S t 0.0000 0.9829 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.9251 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0578 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. 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 13. N t 1.0032 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.6981 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.3051 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 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. C t 0.9306 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.8107 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.1198 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. O t 0.0033 0.0000 0.0036 0.0000 0.0000 0.0036 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 0.0032 0.0000 0.0035 0.0000 0.0000 0.0036 0.0000 0.0000 0.0000 19. O 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 0.9746 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.6995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2751 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 1.0032 0.0000 0.0000 0.0000 0.9306 0.0033 c 0.0000 0.0000 0.0000 0.6981 0.0000 0.0000 0.0000 0.8107 0.0000 i 0.0000 0.0000 0.0000 0.3051 0.0000 0.0000 0.0000 0.1198 0.0032 2. C t 0.0000 0.9829 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.9251 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0578 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0036 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 0.0035 4. 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 5. 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 6. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0036 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 0.0036 7. C t 0.9903 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7407 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2496 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. 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 9. 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 10. H t 0.0033 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 11. S t 0.0000 2.0035 0.9933 0.0019 0.0000 0.0000 0.0020 0.0000 0.0027 c 0.0000 --- 0.8197 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 --- 0.1736 0.0019 0.0000 0.0000 0.0020 0.0000 0.0027 12. H t 0.0000 0.9933 0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.8197 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.1736 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. N t 0.0000 0.0019 0.0000 0.0365 0.9545 0.9944 0.9872 0.0000 0.0032 c 0.0000 0.0000 0.0000 --- 0.4320 0.5189 0.5163 0.0000 0.0000 i 0.0000 0.0019 0.0000 --- 0.5226 0.4754 0.4709 0.0000 0.0032 14. H t 0.0000 0.0000 0.0000 0.9545 0.0171 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.4320 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.5226 --- 0.0000 0.0000 0.0000 0.0000 15. H t 0.0000 0.0000 0.0000 0.9944 0.0000 0.0056 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.5189 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.4754 0.0000 --- 0.0000 0.0000 0.0000 16. H t 0.0000 0.0020 0.0000 0.9872 0.0000 0.0000 0.0089 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.5163 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.0020 0.0000 0.4709 0.0000 0.0000 --- 0.0000 0.0000 17. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0053 1.5661 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.9075 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.6587 18. O t 0.0000 0.0027 0.0000 0.0032 0.0000 0.0000 0.0000 1.5661 2.4176 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9075 --- i 0.0000 0.0027 0.0000 0.0032 0.0000 0.0000 0.0000 0.6587 --- 19. O t 0.0000 0.0000 0.0000 0.0171 0.0247 0.0000 0.0000 1.4885 0.0000 c 0.0000 0.0000 0.0000 0.0002 0.0010 0.0000 0.0000 0.8397 0.0000 i 0.0000 0.0000 0.0000 0.0170 0.0237 0.0000 0.0000 0.6488 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 0.0000 0.9746 c 0.0000 0.6995 i 0.0000 0.2751 2. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 3. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 4. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 5. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 6. H 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. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 9. H 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. S t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 12. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 13. N t 0.0171 0.0000 c 0.0002 0.0000 i 0.0170 0.0000 14. H t 0.0247 0.0000 c 0.0010 0.0000 i 0.0237 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. C t 1.4885 0.0000 c 0.8397 0.0000 i 0.6488 0.0000 18. O t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 19. O t 2.4697 0.0000 c --- 0.0000 i --- 0.0000 20. H t 0.0000 0.0079 c 0.0000 --- i 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9116 3.1745 0.7371 2. C 3.9966 3.7491 0.2475 3. C 3.9741 3.1388 0.8353 4. H 0.9895 0.7478 0.2417 5. H 0.9878 0.7518 0.2360 6. H 0.9898 0.7202 0.2696 7. C 3.9831 3.1697 0.8134 8. H 0.9930 0.7369 0.2561 9. H 0.9930 0.7531 0.2399 10. H 0.9903 0.7407 0.2496 11. S 1.9827 1.7449 0.2379 12. H 0.9933 0.8197 0.1736 13. N 3.9615 2.1655 1.7960 14. H 0.9792 0.4329 0.5463 15. H 0.9944 0.5189 0.4754 16. H 0.9892 0.5163 0.4729 17. C 3.9852 2.5579 1.4273 18. O 1.5824 0.9075 0.6749 19. O 1.5303 0.8408 0.6894 20. H 0.9746 0.6995 0.2751 $NRTSTR STR ! Wgt = 38.68% LONE 11 2 18 2 19 3 END BOND S 1 2 S 1 13 S 1 17 S 1 20 S 2 3 S 2 7 S 2 11 S 3 4 S 3 5 S 3 6 S 7 8 S 7 9 S 7 10 S 11 12 S 13 14 S 13 15 S 13 16 D 17 18 S 17 19 END END STR ! Wgt = 34.22% LONE 11 2 18 3 19 2 END BOND S 1 2 S 1 13 S 1 17 S 1 20 S 2 3 S 2 7 S 2 11 S 3 4 S 3 5 S 3 6 S 7 8 S 7 9 S 7 10 S 11 12 S 13 14 S 13 15 S 13 16 S 17 18 D 17 19 END END $END Maximum scratch memory used by NBO was 3568629 words Maximum scratch memory used by G09NBO was 145195 words Read Unf file /scratch/webmo-13362/112091/Gau-31067.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C5H11O2NS zwitterionic amino acid derivative NAtoms= 20 NBasis= 161 NBsUse= 161 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= -800.558971888 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-12\SP\RB3LYP\6-31G(d)\C5H11N1O2S1\BESSELMAN\24-Apr- 2017\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) SCRF=(PCM,Sol vent=Water) Geom=Connectivity\\C5H11O2NS zwitterionic amino acid deriv ative\\0,1\C\C,1,1.544948394\C,2,1.536210763,1,110.2754855\H,3,1.09394 9607,2,109.8646264,1,-179.9558453,0\H,3,1.097951051,2,109.5359242,1,-6 1.35838236,0\H,3,1.089289941,2,110.8627335,1,58.18755916,0\C,2,1.54066 6985,1,111.3038772,3,-121.3053121,0\H,7,1.094149416,2,110.0161007,1,17 5.949811,0\H,7,1.094973385,2,113.3527949,1,-63.66757115,0\H,7,1.096100 953,2,109.7132341,1,57.38428316,0\S,2,1.873783705,1,109.3915006,3,122. 0043936,0\H,11,1.350276762,2,95.71006079,1,-62.10042729,0\N,1,1.507375 743,2,112.4173727,3,171.3270826,0\H,13,1.059549308,1,100.4155066,2,149 .8184693,0\H,13,1.02165043,1,115.3777614,2,-88.97955933,0\H,13,1.02711 1075,1,110.8159204,2,36.08958501,0\C,1,1.586921827,2,118.6264135,3,-67 .86416156,0\O,17,1.243439079,1,118.1960688,2,36.22804381,0\O,17,1.2654 52375,1,112.9183599,2,-145.0606075,0\H,1,1.09572061,2,108.2555126,3,54 .55794198,0\\Version=EM64L-G09RevD.01\State=1-A\HF=-800.5589719\RMSD=2 .630e-09\Dipole=-2.2515672,-3.5161926,0.6419754\Quadrupole=2.82447,3.3 864761,-6.2109461,0.0119574,7.3033671,7.7432984\PG=C01 [X(C5H11N1O2S1) ]\\@ WHEN YOU REACH FOR THE STARS, YOU MAY NOT QUITE GET ONE, BUT YOU WON'T COME UP WITH A HANDFUL OF MUD, EITHER. -- LEO BURNETT (AD AGENCY HEAD) Job cpu time: 0 days 0 hours 3 minutes 28.1 seconds. File lengths (MBytes): RWF= 51 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Apr 24 11:28:43 2017.