Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/265150/Gau-19841.inp" -scrdir="/scratch/webmo-13362/265150/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 19842. 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 1-Jun-2018 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. --------------------------------------------------------------- #N MP2/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity --------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=9,16=1,24=10,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/10=2/1; 9/16=-3/6; 6/7=3,40=2/1,7; 99/5=1,9=1/99; -------------------------- O-protonated 4-aminophenol -------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 N 5 B7 6 A6 1 D5 0 H 8 B8 5 A7 6 D6 0 H 8 B9 5 A8 6 D7 0 H 4 B10 5 A9 6 D8 0 H 3 B11 4 A10 5 D9 0 O 2 B12 1 A11 6 D10 0 H 13 B13 2 A12 1 D11 0 H 13 B14 2 A13 1 D12 0 H 1 B15 2 A14 3 D13 0 Variables: B1 1.38236 B2 1.38402 B3 1.39171 B4 1.41246 B5 1.39108 B6 1.08696 B7 1.36807 B8 1.01189 B9 1.01194 B10 1.08696 B11 1.0875 B12 1.49557 B13 0.9869 B14 0.98689 B15 1.08573 A1 125.56344 A2 116.6394 A3 121.0966 A4 116.65824 A5 119.06873 A6 120.5295 A7 118.68951 A8 118.61224 A9 119.85249 A10 120.54358 A11 115.34698 A12 113.09666 A13 113.20253 A14 121.7844 D1 0.95196 D2 -0.9815 D3 -1.02165 D4 -179.61623 D5 -177.18161 D6 -165.19827 D7 -18.71922 D8 -179.42641 D9 179.77248 D10 179.9243 D11 -117.26785 D12 117.61389 D13 179.85484 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 1.382360 3 6 0 1.125862 0.000000 2.187312 4 6 0 2.356875 0.020668 1.538437 5 6 0 2.438355 0.019795 0.128325 6 6 0 1.243007 0.022167 -0.624132 7 1 0 1.288612 0.029344 -1.710112 8 7 0 3.652887 0.099667 -0.496296 9 1 0 4.485987 -0.129432 0.030363 10 1 0 3.707001 -0.125859 -1.481297 11 1 0 3.266793 0.028310 2.132966 12 1 0 1.073670 -0.002861 3.273552 13 8 0 -1.351407 -0.022314 2.022610 14 1 0 -1.536530 0.781653 2.564214 15 1 0 -1.509512 -0.828776 2.569022 16 1 0 -0.922910 -0.002338 -0.571882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382360 0.000000 3 C 2.460060 1.384020 0.000000 4 C 2.814618 2.362127 1.391710 0.000000 5 C 2.441810 2.742001 2.441814 1.412465 0.000000 6 C 1.391078 2.360416 2.813970 2.432572 1.412464 7 H 2.141463 3.350338 3.900931 3.419698 2.168375 8 N 3.687794 4.108876 3.687484 2.413716 1.368071 9 H 4.487956 4.687081 3.994949 2.613415 2.055398 10 H 3.993987 4.685961 4.487406 3.311058 2.054643 11 H 3.901575 3.352037 2.141808 1.086957 2.169094 12 H 3.445129 2.174714 1.087497 2.158191 3.428605 13 O 2.432643 1.495566 2.482838 3.740003 4.237025 14 H 3.089838 2.090140 2.800244 4.097550 4.723737 15 H 3.092793 2.091331 2.788865 4.090551 4.718340 16 H 1.085733 2.161210 3.436658 3.900123 3.433494 6 7 8 9 10 6 C 0.000000 7 H 1.086961 0.000000 8 N 2.414512 2.658588 0.000000 9 H 3.311837 3.643854 1.011885 0.000000 10 H 2.613027 2.434142 1.011938 1.700573 0.000000 11 H 3.420137 4.322320 2.658416 2.435622 3.644235 12 H 3.901440 4.988401 4.568875 4.709373 5.436740 13 O 3.706508 4.572262 5.603813 6.168929 6.154314 14 H 4.297463 5.178538 6.063157 6.597059 6.684635 15 H 4.300778 5.184289 6.075240 6.548273 6.641625 16 H 2.166685 2.487448 4.577557 5.443805 4.719996 11 12 13 14 15 11 H 0.000000 12 H 2.472185 0.000000 13 O 4.619796 2.728778 0.000000 14 H 4.881129 2.816339 0.986898 0.000000 15 H 4.872149 2.802022 0.986886 1.610663 0.000000 16 H 4.987059 4.332862 2.629715 3.290330 3.300361 16 16 H 0.000000 Stoichiometry C6H8NO(1+) Framework group C1[X(C6H8NO)] Deg. of freedom 42 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 0.643269 1.240406 0.004404 2 6 0 1.285255 0.016186 -0.003223 3 6 0 0.662078 -1.219582 0.003086 4 6 0 -0.729619 -1.216667 -0.002246 5 6 0 -1.456639 -0.005713 0.007185 6 6 0 -0.747575 1.215839 -0.002449 7 1 0 -1.292383 2.156407 -0.003199 8 7 0 -2.823130 -0.016596 -0.057639 9 1 0 -3.313770 -0.870039 0.176495 10 1 0 -3.326013 0.830488 0.173824 11 1 0 -1.259375 -2.165787 -0.004480 12 1 0 1.212792 -2.157319 -0.000545 13 8 0 2.779580 0.076824 0.002653 14 1 0 3.186185 -0.316478 -0.806021 15 1 0 3.182237 -0.334012 0.804542 16 1 0 1.194988 2.175506 0.001085 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3847338 1.4273270 1.1354184 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 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 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 **** 8 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 **** 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 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 13 0 S 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 **** 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 **** There are 136 symmetry adapted cartesian basis functions of A symmetry. There are 136 symmetry adapted basis functions of A symmetry. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 354.1038851364 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 136 RedAO= T EigKep= 4.40D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -360.888941921 A.U. after 16 cycles NFock= 16 Conv=0.35D-08 -V/T= 2.0027 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 9 136 NBasis= 136 NAE= 29 NBE= 29 NFC= 8 NFV= 0 NROrb= 128 NOA= 21 NOB= 21 NVA= 107 NVB= 107 Fully direct method using O(OVN) memory. JobTyp=1 Pass 1: I= 1 to 1 NPSUse= 11 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 2: I= 2 to 2 NPSUse= 11 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 3: I= 3 to 3 NPSUse= 11 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 4: I= 4 to 4 NPSUse= 11 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 5: I= 5 to 5 NPSUse= 11 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 6: I= 6 to 6 NPSUse= 12 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 7: I= 7 to 7 NPSUse= 12 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 8: I= 8 to 8 NPSUse= 12 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 9: I= 9 to 9 NPSUse= 12 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 10: I= 10 to 10 NPSUse= 12 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 11: I= 11 to 11 NPSUse= 12 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 12: I= 12 to 12 NPSUse= 12 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 13: I= 13 to 13 NPSUse= 12 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 14: I= 14 to 14 NPSUse= 12 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 15: I= 15 to 16 NPSUse= 12 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 16: I= 17 to 18 NPSUse= 12 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 17: I= 19 to 21 NPSUse= 12 ParTrn=T ParDer=T DoDerP=F. Spin components of T(2) and E(2): alpha-alpha T2 = 0.5115872330D-01 E2= -0.1465134721D+00 alpha-beta T2 = 0.2695433150D+00 E2= -0.8036637071D+00 beta-beta T2 = 0.5115872330D-01 E2= -0.1465134721D+00 ANorm= 0.1171264599D+01 E2 = -0.1096690651D+01 EUMP2 = -0.36198563257189D+03 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.92617 -15.70746 -11.47831 -11.44534 -11.42342 Alpha occ. eigenvalues -- -11.41754 -11.38870 -11.38571 -1.70607 -1.37365 Alpha occ. eigenvalues -- -1.30260 -1.18796 -1.15787 -1.04785 -1.02299 Alpha occ. eigenvalues -- -1.00698 -0.92383 -0.88162 -0.85711 -0.82381 Alpha occ. eigenvalues -- -0.77138 -0.76777 -0.73699 -0.71838 -0.69144 Alpha occ. eigenvalues -- -0.65916 -0.61402 -0.50319 -0.44886 Alpha virt. eigenvalues -- -0.03943 -0.02477 -0.00952 0.05578 0.07285 Alpha virt. eigenvalues -- 0.10766 0.13107 0.17163 0.17844 0.19646 Alpha virt. eigenvalues -- 0.21170 0.21421 0.26197 0.34734 0.35928 Alpha virt. eigenvalues -- 0.36483 0.40551 0.52711 0.55589 0.57852 Alpha virt. eigenvalues -- 0.58221 0.61739 0.64178 0.65582 0.66835 Alpha virt. eigenvalues -- 0.67120 0.67581 0.68848 0.72955 0.74594 Alpha virt. eigenvalues -- 0.75413 0.79040 0.82009 0.82892 0.85395 Alpha virt. eigenvalues -- 0.89097 0.90944 0.94149 0.96387 0.97767 Alpha virt. eigenvalues -- 0.99346 1.00850 1.04638 1.05520 1.05806 Alpha virt. eigenvalues -- 1.08570 1.09562 1.10279 1.12111 1.18281 Alpha virt. eigenvalues -- 1.23650 1.26805 1.27055 1.31155 1.35337 Alpha virt. eigenvalues -- 1.39769 1.46311 1.49974 1.53989 1.55869 Alpha virt. eigenvalues -- 1.56896 1.57726 1.62552 1.62621 1.85228 Alpha virt. eigenvalues -- 1.89111 1.91348 1.97493 1.98320 1.99611 Alpha virt. eigenvalues -- 2.00699 2.11274 2.11656 2.12289 2.21963 Alpha virt. eigenvalues -- 2.22740 2.25263 2.29794 2.31099 2.37787 Alpha virt. eigenvalues -- 2.40464 2.41956 2.44548 2.48437 2.56705 Alpha virt. eigenvalues -- 2.58792 2.64011 2.67046 2.72737 2.79261 Alpha virt. eigenvalues -- 2.80097 2.84922 2.91009 2.97546 3.06162 Alpha virt. eigenvalues -- 3.08432 3.11219 3.34073 3.62601 3.98708 Alpha virt. eigenvalues -- 4.13781 4.34276 4.37728 4.40902 4.58632 Alpha virt. eigenvalues -- 4.65811 4.98267 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -20.92617 -15.70746 -11.47831 -11.44534 -11.42342 1 1 C 1S -0.00001 0.00000 0.00987 0.00016 -0.00258 2 2S 0.00001 0.00002 -0.00020 0.00010 -0.00007 3 2PX 0.00004 0.00002 -0.00003 0.00005 0.00001 4 2PY -0.00001 0.00001 0.00012 0.00002 0.00002 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00089 -0.00109 0.00729 -0.00474 -0.00229 7 3PX -0.00042 0.00039 -0.00098 0.00161 0.00097 8 3PY -0.00024 0.00042 -0.00411 0.00240 0.00101 9 3PZ 0.00000 0.00001 0.00000 0.00003 0.00002 10 4XX -0.00002 0.00000 -0.00044 0.00010 0.00006 11 4YY -0.00004 -0.00001 -0.00013 0.00003 0.00013 12 4ZZ -0.00001 -0.00001 -0.00022 0.00003 0.00002 13 4XY 0.00001 -0.00001 0.00008 0.00002 -0.00004 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 16 2 C 1S -0.00002 -0.00001 0.99561 0.00027 -0.01141 17 2S 0.00003 -0.00005 0.02719 -0.00026 -0.00049 18 2PX 0.00026 0.00002 0.00150 0.00005 0.00013 19 2PY 0.00004 0.00000 -0.00004 0.00000 0.00018 20 2PZ 0.00000 0.00000 0.00003 0.00000 0.00000 21 3S -0.00021 0.00080 -0.01520 0.00440 0.00694 22 3PX 0.00008 -0.00062 0.00486 -0.00265 -0.00244 23 3PY -0.00056 -0.00003 0.00028 -0.00012 -0.00187 24 3PZ 0.00000 0.00000 -0.00008 0.00002 0.00001 25 4XX 0.00026 -0.00003 -0.00160 -0.00007 -0.00037 26 4YY -0.00001 0.00000 -0.00144 0.00001 -0.00056 27 4ZZ -0.00003 -0.00003 -0.00206 -0.00010 -0.00011 28 4XY 0.00003 0.00000 0.00003 0.00000 -0.00011 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00001 0.00000 0.01084 0.00020 0.99548 32 2S 0.00007 0.00002 -0.00017 0.00010 0.02783 33 2PX -0.00002 0.00002 -0.00003 0.00005 0.00013 34 2PY -0.00002 -0.00001 -0.00013 -0.00002 0.00049 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 36 3S -0.00041 -0.00112 0.00762 -0.00483 -0.01593 37 3PX -0.00015 0.00037 -0.00099 0.00156 0.00151 38 3PY -0.00014 -0.00043 0.00419 -0.00244 -0.00332 39 3PZ 0.00000 0.00001 0.00001 0.00002 0.00003 40 4XX -0.00006 0.00000 -0.00042 0.00010 -0.00161 41 4YY -0.00002 -0.00001 -0.00018 0.00003 -0.00161 42 4ZZ 0.00001 -0.00001 -0.00022 0.00003 -0.00234 43 4XY -0.00002 0.00001 -0.00010 -0.00002 0.00014 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 -0.00001 0.00005 0.00919 0.01689 47 2S -0.00001 -0.00008 0.00003 -0.00010 0.00014 48 2PX 0.00001 0.00001 -0.00001 0.00002 -0.00014 49 2PY -0.00001 0.00000 -0.00001 -0.00014 -0.00004 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00000 0.00134 -0.00377 0.00892 0.00707 52 3PX 0.00000 0.00077 -0.00104 0.00137 0.00221 53 3PY 0.00006 0.00093 -0.00188 0.00469 0.00211 54 3PZ 0.00000 -0.00002 -0.00003 0.00002 0.00001 55 4XX 0.00002 -0.00004 0.00015 -0.00041 -0.00044 56 4YY 0.00000 0.00005 0.00003 -0.00038 -0.00031 57 4ZZ -0.00001 -0.00005 0.00002 -0.00022 -0.00019 58 4XY 0.00000 0.00003 0.00003 0.00015 0.00002 59 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 60 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 61 5 C 1S 0.00000 0.00004 -0.00037 0.99571 -0.00030 62 2S 0.00000 0.00034 -0.00026 0.02729 0.00004 63 2PX 0.00000 -0.00010 -0.00005 -0.00031 0.00000 64 2PY 0.00001 0.00000 0.00000 -0.00002 0.00000 65 2PZ 0.00000 -0.00001 0.00000 -0.00008 0.00000 66 3S 0.00008 0.00055 0.00307 -0.01553 -0.00275 67 3PX 0.00011 -0.00294 0.00264 -0.00752 -0.00151 68 3PY 0.00005 -0.00002 0.00001 -0.00001 0.00084 69 3PZ 0.00000 0.00007 0.00001 0.00007 0.00003 70 4XX 0.00000 -0.00016 -0.00003 -0.00108 0.00008 71 4YY 0.00000 -0.00007 0.00000 -0.00143 0.00006 72 4ZZ 0.00000 -0.00004 -0.00009 -0.00223 0.00004 73 4XY 0.00000 0.00000 0.00000 0.00000 -0.00003 74 4XZ 0.00000 0.00000 -0.00001 0.00005 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00001 -0.00001 0.00005 0.00872 -0.00030 77 2S 0.00005 -0.00008 0.00003 -0.00012 -0.00010 78 2PX 0.00000 0.00001 -0.00001 0.00002 -0.00002 79 2PY 0.00000 0.00000 0.00001 0.00014 0.00002 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00069 0.00134 -0.00371 0.00892 0.00182 82 3PX -0.00033 0.00079 -0.00104 0.00150 0.00097 83 3PY 0.00014 -0.00091 0.00184 -0.00464 -0.00081 84 3PZ 0.00000 -0.00002 -0.00003 0.00002 0.00000 85 4XX 0.00000 -0.00004 0.00015 -0.00041 -0.00002 86 4YY 0.00001 0.00005 0.00003 -0.00037 -0.00002 87 4ZZ 0.00002 -0.00005 0.00002 -0.00022 -0.00005 88 4XY 0.00000 -0.00003 -0.00003 -0.00014 0.00001 89 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 90 4YZ 0.00000 0.00000 0.00001 0.00000 0.00000 91 7 H 1S 0.00000 0.00004 -0.00007 0.00006 0.00004 92 2S -0.00005 0.00035 -0.00036 0.00114 0.00028 93 8 N 1S 0.00000 0.99494 -0.00002 -0.00022 0.00000 94 2S 0.00000 0.02528 -0.00010 0.00048 -0.00001 95 2PX 0.00000 0.00032 0.00000 -0.00010 -0.00001 96 2PY 0.00000 0.00000 0.00000 0.00000 0.00001 97 2PZ 0.00000 0.00070 0.00000 0.00000 0.00000 98 3S 0.00004 -0.00343 0.00117 -0.00233 -0.00022 99 3PX 0.00000 -0.00116 0.00041 -0.00164 0.00003 100 3PY -0.00004 -0.00001 0.00001 -0.00002 -0.00028 101 3PZ 0.00000 -0.00049 0.00004 -0.00015 -0.00003 102 4XX 0.00000 -0.00354 -0.00002 -0.00072 0.00000 103 4YY 0.00000 -0.00350 -0.00004 -0.00001 -0.00001 104 4ZZ 0.00000 -0.00337 -0.00005 0.00021 -0.00001 105 4XY 0.00000 0.00000 0.00000 -0.00001 -0.00003 106 4XZ 0.00000 0.00000 0.00000 -0.00005 0.00000 107 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 108 9 H 1S -0.00001 0.00030 -0.00002 0.00008 -0.00004 109 2S -0.00001 0.00028 0.00004 -0.00023 -0.00001 110 10 H 1S 0.00001 0.00030 -0.00002 0.00008 0.00004 111 2S 0.00000 0.00028 0.00004 -0.00022 0.00007 112 11 H 1S 0.00001 0.00004 -0.00007 0.00006 0.00001 113 2S 0.00002 0.00035 -0.00037 0.00114 0.00046 114 12 H 1S 0.00001 -0.00001 0.00003 -0.00009 -0.00025 115 2S 0.00004 -0.00010 0.00101 -0.00060 0.00111 116 13 O 1S 0.99456 -0.00001 0.00002 -0.00002 0.00000 117 2S 0.02122 -0.00004 0.00087 -0.00011 -0.00009 118 2PX 0.00004 0.00001 -0.00024 0.00002 0.00005 119 2PY -0.00095 0.00000 -0.00003 0.00000 0.00001 120 2PZ -0.00001 0.00000 -0.00001 0.00000 0.00000 121 3S 0.00470 0.00026 -0.00226 0.00077 0.00021 122 3PX 0.00002 -0.00010 0.00146 -0.00026 -0.00014 123 3PY 0.00046 0.00000 0.00007 0.00001 0.00010 124 3PZ 0.00000 0.00000 0.00004 -0.00001 -0.00001 125 4XX -0.00437 -0.00001 -0.00079 -0.00004 0.00006 126 4YY -0.00412 -0.00003 0.00050 -0.00006 0.00001 127 4ZZ -0.00435 -0.00002 0.00063 -0.00006 -0.00006 128 4XY 0.00002 0.00000 -0.00004 0.00000 0.00003 129 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00000 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 14 H 1S 0.00037 0.00000 -0.00005 -0.00001 -0.00001 132 2S -0.00034 0.00002 0.00019 0.00006 0.00008 133 15 H 1S 0.00037 0.00000 -0.00006 0.00000 -0.00001 134 2S -0.00033 0.00002 0.00019 0.00005 0.00008 135 16 H 1S 0.00005 -0.00001 0.00003 -0.00009 -0.00004 136 2S 0.00003 -0.00010 0.00103 -0.00060 -0.00024 6 7 8 9 10 O O O O O Eigenvalues -- -11.41754 -11.38870 -11.38571 -1.70607 -1.37365 1 1 C 1S 0.99546 0.00032 -0.01911 -0.00745 -0.03485 2 2S 0.02782 -0.00011 -0.00082 0.01520 0.06710 3 2PX 0.00007 0.00002 0.00021 0.00851 -0.01842 4 2PY -0.00057 0.00004 0.00008 -0.00903 -0.02189 5 2PZ -0.00001 0.00000 0.00000 -0.00004 -0.00015 6 3S -0.01578 0.00165 0.00718 -0.00692 0.05313 7 3PX 0.00154 -0.00083 -0.00210 0.01330 -0.00674 8 3PY 0.00334 -0.00089 -0.00209 0.00616 -0.00138 9 3PZ 0.00004 0.00001 0.00000 0.00008 -0.00027 10 4XX -0.00158 -0.00002 -0.00053 0.00110 0.00350 11 4YY -0.00161 -0.00002 -0.00027 0.00105 0.00196 12 4ZZ -0.00236 -0.00006 -0.00011 -0.00046 -0.00316 13 4XY -0.00013 0.00000 0.00005 -0.00226 0.00016 14 4XZ 0.00000 0.00000 0.00000 -0.00002 0.00002 15 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00003 16 2 C 1S -0.01050 0.00018 0.00019 -0.04316 -0.03318 17 2S -0.00046 -0.00003 -0.00003 0.07492 0.06576 18 2PX 0.00013 0.00000 0.00000 0.06264 -0.02647 19 2PY -0.00018 -0.00002 0.00002 0.00027 -0.00032 20 2PZ 0.00000 0.00000 0.00000 0.00030 0.00028 21 3S 0.00701 -0.00292 -0.00290 0.02912 0.03496 22 3PX -0.00242 0.00090 0.00086 -0.02037 -0.00158 23 3PY 0.00163 0.00074 -0.00076 -0.00072 -0.00231 24 3PZ 0.00001 -0.00003 -0.00003 -0.00002 0.00016 25 4XX -0.00038 0.00010 0.00010 0.01821 -0.00018 26 4YY -0.00057 0.00010 0.00010 -0.00458 0.00397 27 4ZZ -0.00012 0.00002 0.00002 -0.00590 -0.00260 28 4XY 0.00011 0.00005 -0.00005 -0.00001 0.00009 29 4XZ 0.00000 0.00000 0.00000 0.00010 -0.00004 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00252 -0.01747 0.00017 -0.00777 -0.03563 32 2S 0.00007 -0.00077 -0.00011 0.01589 0.06864 33 2PX 0.00001 0.00021 0.00002 0.00890 -0.01924 34 2PY -0.00002 -0.00007 -0.00004 0.00924 0.02140 35 2PZ 0.00000 0.00000 0.00000 -0.00003 -0.00011 36 3S -0.00244 0.00715 0.00160 -0.00580 0.05105 37 3PX 0.00089 -0.00212 -0.00084 0.01032 -0.00635 38 3PY -0.00105 0.00205 0.00084 -0.00500 -0.00047 39 3PZ 0.00002 0.00000 0.00001 0.00011 -0.00023 40 4XX 0.00005 -0.00054 -0.00002 0.00090 0.00359 41 4YY 0.00013 -0.00027 -0.00002 0.00121 0.00194 42 4ZZ 0.00001 -0.00012 -0.00006 -0.00045 -0.00318 43 4XY 0.00003 -0.00006 0.00000 0.00220 -0.00013 44 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00002 45 4YZ 0.00000 0.00000 0.00000 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0.51564 113 2S 0.23032 114 12 H 1S 0.51405 115 2S 0.22430 116 13 O 1S 1.99504 117 2S 0.90449 118 2PX 0.92337 119 2PY 1.13328 120 2PZ 0.88895 121 3S 0.84678 122 3PX 0.63679 123 3PY 0.74425 124 3PZ 0.58190 125 4XX 0.03271 126 4YY 0.00860 127 4ZZ 0.04421 128 4XY 0.00555 129 4XZ 0.01173 130 4YZ 0.01089 131 14 H 1S 0.40803 132 2S 0.03312 133 15 H 1S 0.40817 134 2S 0.03334 135 16 H 1S 0.51186 136 2S 0.20739 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.813011 0.553993 -0.041936 -0.030142 -0.036088 0.558230 2 C 0.553993 4.889044 0.537543 -0.059032 -0.024207 -0.060540 3 C -0.041936 0.537543 4.887822 0.552726 -0.037662 -0.030871 4 C -0.030142 -0.059032 0.552726 4.975501 0.543153 -0.032988 5 C -0.036088 -0.024207 -0.037662 0.543153 4.416795 0.541337 6 C 0.558230 -0.060540 -0.030871 -0.032988 0.541337 4.982740 7 H -0.020600 0.002111 0.000222 0.002370 -0.028066 0.374886 8 N 0.002864 0.000348 0.003208 -0.064180 0.325130 -0.063712 9 H -0.000094 0.000000 0.000091 -0.002117 -0.027077 0.002984 10 H 0.000088 0.000001 -0.000100 0.002983 -0.026883 -0.002056 11 H 0.000223 0.001574 -0.020335 0.373977 -0.026598 0.002365 12 H 0.001205 -0.037697 0.371177 -0.007721 0.001112 0.000196 13 O -0.020970 0.073366 -0.045834 0.002277 0.000111 0.001675 14 H 0.000194 -0.013536 0.001464 0.000074 0.000012 -0.000039 15 H 0.000206 -0.013319 0.001695 0.000068 0.000012 -0.000049 16 H 0.371335 -0.031534 0.001655 0.000057 0.001218 -0.013135 7 8 9 10 11 12 1 C -0.020600 0.002864 -0.000094 0.000088 0.000223 0.001205 2 C 0.002111 0.000348 0.000000 0.000001 0.001574 -0.037697 3 C 0.000222 0.003208 0.000091 -0.000100 -0.020335 0.371177 4 C 0.002370 -0.064180 -0.002117 0.002983 0.373977 -0.007721 5 C -0.028066 0.325130 -0.027077 -0.026883 -0.026598 0.001112 6 C 0.374886 -0.063712 0.002984 -0.002056 0.002365 0.000196 7 H 0.415409 -0.001778 -0.000046 0.002521 -0.000082 0.000007 8 N -0.001778 7.053458 0.331485 0.331275 -0.001728 -0.000061 9 H -0.000046 0.331485 0.305318 -0.016289 0.002518 -0.000004 10 H 0.002521 0.331275 -0.016289 0.304386 -0.000047 0.000001 11 H -0.000082 -0.001728 0.002518 -0.000047 0.415467 -0.001342 12 H 0.000007 -0.000061 -0.000004 0.000001 -0.001342 0.410568 13 O -0.000044 0.000000 0.000000 0.000000 -0.000038 -0.000446 14 H 0.000002 0.000000 0.000000 0.000000 0.000000 0.000673 15 H 0.000002 0.000000 0.000000 0.000000 0.000000 0.000751 16 H -0.001403 -0.000052 0.000001 -0.000004 0.000007 -0.000071 13 14 15 16 1 C -0.020970 0.000194 0.000206 0.371335 2 C 0.073366 -0.013536 -0.013319 -0.031534 3 C -0.045834 0.001464 0.001695 0.001655 4 C 0.002277 0.000074 0.000068 0.000057 5 C 0.000111 0.000012 0.000012 0.001218 6 C 0.001675 -0.000039 -0.000049 -0.013135 7 H -0.000044 0.000002 0.000002 -0.001403 8 N 0.000000 0.000000 0.000000 -0.000052 9 H 0.000000 0.000000 0.000000 0.000001 10 H 0.000000 0.000000 0.000000 -0.000004 11 H -0.000038 0.000000 0.000000 0.000007 12 H -0.000446 0.000673 0.000751 -0.000071 13 O 8.252247 0.253716 0.253437 -0.000958 14 H 0.253716 0.208083 -0.009505 0.000009 15 H 0.253437 -0.009505 0.208186 0.000026 16 H -0.000958 0.000009 0.000026 0.392104 Mulliken charges: 1 1 C -0.151520 2 C 0.181884 3 C -0.180865 4 C -0.257006 5 C 0.377700 6 C -0.261022 7 H 0.254489 8 N -0.916256 9 H 0.403230 10 H 0.404124 11 H 0.254038 12 H 0.261651 13 O -0.768538 14 H 0.558853 15 H 0.558492 16 H 0.280745 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.129225 2 C 0.181884 3 C 0.080786 4 C -0.002968 5 C 0.377700 6 C -0.006532 8 N -0.108902 13 O 0.348807 Electronic spatial extent (au): = 982.8150 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.3097 Y= -1.4047 Z= 0.8550 Tot= 6.5204 Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1764 YY= -34.8219 ZZ= -47.1929 XY= -5.1261 XZ= -3.0725 YZ= -0.0551 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 27.2206 YY= -7.4248 ZZ= -19.7958 XY= -5.1261 XZ= -3.0725 YZ= -0.0551 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 68.4764 YYY= 0.0605 ZZZ= 0.7337 XYY= -1.6513 XXY= -17.7093 XXZ= 10.1532 XZZ= 17.9715 YZZ= -1.2181 YYZ= 0.5802 XYZ= -0.0480 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -342.5207 YYYY= -248.7649 ZZZZ= -50.3056 XXXY= -59.5359 XXXZ= -36.1150 YYYX= -1.2021 YYYZ= -0.0457 ZZZX= -2.6094 ZZZY= -0.0618 XXYY= -146.9221 XXZZ= -127.3510 YYZZ= -64.8394 XXYZ= -0.6133 YYXZ= -2.2065 ZZXY= -4.3348 N-N= 3.541038851364D+02 E-N=-1.541137436789D+03 KE= 3.599041712532D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -20.926169 29.140915 2 O -15.707461 22.075921 3 O -11.478310 16.005782 4 O -11.445339 16.007268 5 O -11.423417 16.003502 6 O -11.417542 16.003533 7 O -11.388702 16.002965 8 O -11.385711 16.002918 9 O -1.706067 2.573230 10 O -1.373653 1.721828 11 O -1.302604 1.626534 12 O -1.187957 1.571070 13 O -1.157871 1.741721 14 O -1.047852 1.854088 15 O -1.022991 1.654475 16 O -1.006981 1.607051 17 O -0.923828 1.581465 18 O -0.881621 1.808676 19 O -0.857107 1.461962 20 O -0.823814 1.683116 21 O -0.771380 1.309330 22 O -0.767765 1.292121 23 O -0.736991 1.500180 24 O -0.718383 1.582195 25 O -0.691441 1.026579 26 O -0.659161 1.389914 27 O -0.614021 1.311011 28 O -0.503192 1.051836 29 O -0.448864 1.360898 30 V -0.039433 1.151371 31 V -0.024770 1.172749 32 V -0.009522 1.337973 33 V 0.055783 1.103612 34 V 0.072852 1.190174 35 V 0.107659 0.992405 36 V 0.131070 0.843012 37 V 0.171630 0.921062 38 V 0.178440 1.116693 39 V 0.196461 1.945510 40 V 0.211700 1.534732 41 V 0.214207 1.086367 42 V 0.261970 1.544010 43 V 0.347342 1.456073 44 V 0.359281 1.564750 45 V 0.364827 1.548675 46 V 0.405512 1.812822 47 V 0.527111 1.868381 48 V 0.555885 1.707435 49 V 0.578519 1.895914 50 V 0.582213 2.023042 51 V 0.617391 2.020165 52 V 0.641777 1.963009 53 V 0.655824 2.134925 54 V 0.668354 2.109094 55 V 0.671204 1.817315 56 V 0.675810 2.393712 57 V 0.688485 2.503642 58 V 0.729549 2.321556 59 V 0.745937 2.335227 60 V 0.754129 2.383270 61 V 0.790396 2.618945 62 V 0.820091 2.624233 63 V 0.828925 2.368769 64 V 0.853949 2.502207 65 V 0.890969 2.717357 66 V 0.909440 2.645139 67 V 0.941488 2.748904 68 V 0.963867 2.805769 69 V 0.977674 2.768026 70 V 0.993465 2.680818 71 V 1.008497 2.714815 72 V 1.046384 3.116456 73 V 1.055196 3.104153 74 V 1.058059 2.720868 75 V 1.085705 2.873441 76 V 1.095624 3.088057 77 V 1.102786 3.358233 78 V 1.121107 2.775960 79 V 1.182812 2.847559 80 V 1.236498 2.424118 81 V 1.268051 2.562832 82 V 1.270546 2.522081 83 V 1.311551 2.421507 84 V 1.353372 2.555491 85 V 1.397695 2.447691 86 V 1.463106 2.540473 87 V 1.499738 2.599866 88 V 1.539888 2.580647 89 V 1.558687 2.633191 90 V 1.568956 2.604605 91 V 1.577257 2.684171 92 V 1.625524 2.702405 93 V 1.626206 2.760568 94 V 1.852280 3.312594 95 V 1.891112 3.159341 96 V 1.913483 3.030573 97 V 1.974932 3.093414 98 V 1.983204 3.200616 99 V 1.996108 3.223399 100 V 2.006991 3.135053 101 V 2.112736 3.461743 102 V 2.116563 3.476122 103 V 2.122890 3.208138 104 V 2.219628 3.525852 105 V 2.227402 3.688686 106 V 2.252634 3.517736 107 V 2.297937 3.447466 108 V 2.310993 3.482244 109 V 2.377873 3.577951 110 V 2.404642 3.626257 111 V 2.419564 3.698991 112 V 2.445482 3.581152 113 V 2.484373 3.606300 114 V 2.567047 4.063789 115 V 2.587922 3.892481 116 V 2.640106 3.906062 117 V 2.670460 3.826380 118 V 2.727373 4.117336 119 V 2.792605 4.491960 120 V 2.800972 4.135471 121 V 2.849216 4.027124 122 V 2.910092 4.557500 123 V 2.975460 4.523107 124 V 3.061623 4.732852 125 V 3.084320 4.660008 126 V 3.112187 4.692473 127 V 3.340734 5.035975 128 V 3.626011 5.221282 129 V 3.987083 10.755827 130 V 4.137814 10.234094 131 V 4.342765 10.157469 132 V 4.377285 10.195459 133 V 4.409016 10.252989 134 V 4.586321 10.185193 135 V 4.658114 10.150809 136 V 4.982674 10.482075 Total kinetic energy from orbitals= 3.599041712532D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: O-protonated 4-aminophenol Storage needed: 56408 in NPA, 74663 in NBO ( 33553024 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99894 -11.25483 2 C 1 S Val( 2S) 0.96477 -0.33388 3 C 1 S Ryd( 3S) 0.00094 1.25867 4 C 1 S Ryd( 4S) 0.00002 4.22140 5 C 1 px Val( 2p) 1.11325 -0.19957 6 C 1 px Ryd( 3p) 0.00667 0.86202 7 C 1 py Val( 2p) 1.16606 -0.21328 8 C 1 py Ryd( 3p) 0.00603 1.08843 9 C 1 pz Val( 2p) 0.93103 -0.20797 10 C 1 pz Ryd( 3p) 0.00148 0.68199 11 C 1 dxy Ryd( 3d) 0.00142 2.54694 12 C 1 dxz Ryd( 3d) 0.00108 2.03441 13 C 1 dyz Ryd( 3d) 0.00086 1.98616 14 C 1 dx2y2 Ryd( 3d) 0.00100 2.57925 15 C 1 dz2 Ryd( 3d) 0.00077 2.47657 16 C 2 S Cor( 1S) 1.99846 -11.33657 17 C 2 S Val( 2S) 0.85790 -0.32151 18 C 2 S Ryd( 3S) 0.00080 1.04942 19 C 2 S Ryd( 4S) 0.00011 4.31200 20 C 2 px Val( 2p) 0.56543 -0.09975 21 C 2 px Ryd( 3p) 0.00525 1.06232 22 C 2 py Val( 2p) 1.10912 -0.22320 23 C 2 py Ryd( 3p) 0.00504 0.92889 24 C 2 pz Val( 2p) 1.26381 -0.32191 25 C 2 pz Ryd( 3p) 0.00351 0.68782 26 C 2 dxy Ryd( 3d) 0.00120 2.55977 27 C 2 dxz Ryd( 3d) 0.00040 2.02816 28 C 2 dyz Ryd( 3d) 0.00109 2.05408 29 C 2 dx2y2 Ryd( 3d) 0.00259 2.61150 30 C 2 dz2 Ryd( 3d) 0.00067 2.45148 31 C 3 S Cor( 1S) 1.99893 -11.26103 32 C 3 S Val( 2S) 0.96252 -0.34054 33 C 3 S Ryd( 3S) 0.00088 1.27101 34 C 3 S Ryd( 4S) 0.00003 4.20442 35 C 3 px Val( 2p) 1.12093 -0.21300 36 C 3 px Ryd( 3p) 0.00644 0.83799 37 C 3 py Val( 2p) 1.16090 -0.21797 38 C 3 py Ryd( 3p) 0.00554 1.09716 39 C 3 pz Val( 2p) 0.95884 -0.22262 40 C 3 pz Ryd( 3p) 0.00155 0.67760 41 C 3 dxy Ryd( 3d) 0.00144 2.53484 42 C 3 dxz Ryd( 3d) 0.00109 2.02509 43 C 3 dyz Ryd( 3d) 0.00085 1.98279 44 C 3 dx2y2 Ryd( 3d) 0.00097 2.57756 45 C 3 dz2 Ryd( 3d) 0.00078 2.47269 46 C 4 S Cor( 1S) 1.99905 -11.23291 47 C 4 S Val( 2S) 0.95223 -0.31432 48 C 4 S Ryd( 3S) 0.00079 1.26549 49 C 4 S Ryd( 4S) 0.00003 4.26049 50 C 4 px Val( 2p) 1.07340 -0.17247 51 C 4 px Ryd( 3p) 0.00625 0.90465 52 C 4 py Val( 2p) 1.16614 -0.19008 53 C 4 py Ryd( 3p) 0.00623 1.13451 54 C 4 pz Val( 2p) 1.06949 -0.22424 55 C 4 pz Ryd( 3p) 0.00155 0.70802 56 C 4 dxy Ryd( 3d) 0.00132 2.56200 57 C 4 dxz Ryd( 3d) 0.00065 2.05649 58 C 4 dyz Ryd( 3d) 0.00060 1.98392 59 C 4 dx2y2 Ryd( 3d) 0.00116 2.58741 60 C 4 dz2 Ryd( 3d) 0.00074 2.47438 61 C 5 S Cor( 1S) 1.99900 -11.28789 62 C 5 S Val( 2S) 0.84315 -0.24951 63 C 5 S Ryd( 3S) 0.00121 1.07636 64 C 5 S Ryd( 4S) 0.00007 4.29388 65 C 5 px Val( 2p) 0.91790 -0.12003 66 C 5 px Ryd( 3p) 0.00773 1.07836 67 C 5 py Val( 2p) 1.08489 -0.17618 68 C 5 py Ryd( 3p) 0.00559 1.05142 69 C 5 pz Val( 2p) 0.84699 -0.16784 70 C 5 pz Ryd( 3p) 0.00120 0.75037 71 C 5 dxy Ryd( 3d) 0.00152 2.65032 72 C 5 dxz Ryd( 3d) 0.00293 2.08660 73 C 5 dyz Ryd( 3d) 0.00071 2.05588 74 C 5 dx2y2 Ryd( 3d) 0.00186 2.61764 75 C 5 dz2 Ryd( 3d) 0.00077 2.48724 76 C 6 S Cor( 1S) 1.99904 -11.23003 77 C 6 S Val( 2S) 0.95350 -0.31206 78 C 6 S Ryd( 3S) 0.00072 1.29336 79 C 6 S Ryd( 4S) 0.00003 4.23932 80 C 6 px Val( 2p) 1.07920 -0.17103 81 C 6 px Ryd( 3p) 0.00621 0.91401 82 C 6 py Val( 2p) 1.16240 -0.18642 83 C 6 py Ryd( 3p) 0.00600 1.13413 84 C 6 pz Val( 2p) 1.06953 -0.22175 85 C 6 pz Ryd( 3p) 0.00147 0.71126 86 C 6 dxy Ryd( 3d) 0.00133 2.56673 87 C 6 dxz Ryd( 3d) 0.00065 2.05705 88 C 6 dyz Ryd( 3d) 0.00061 1.98867 89 C 6 dx2y2 Ryd( 3d) 0.00117 2.58965 90 C 6 dz2 Ryd( 3d) 0.00074 2.47925 91 H 7 S Val( 1S) 0.74005 0.07155 92 H 7 S Ryd( 2S) 0.00052 0.59360 93 N 8 S Cor( 1S) 1.99945 -15.53931 94 N 8 S Val( 2S) 1.32826 -0.79454 95 N 8 S Ryd( 3S) 0.00019 1.52411 96 N 8 S Ryd( 4S) 0.00001 4.07426 97 N 8 px Val( 2p) 1.30469 -0.35939 98 N 8 px Ryd( 3p) 0.00279 0.90577 99 N 8 py Val( 2p) 1.42502 -0.38212 100 N 8 py Ryd( 3p) 0.00275 1.27944 101 N 8 pz Val( 2p) 1.79672 -0.49709 102 N 8 pz Ryd( 3p) 0.00431 0.86949 103 N 8 dxy Ryd( 3d) 0.00082 2.50409 104 N 8 dxz Ryd( 3d) 0.00089 2.09547 105 N 8 dyz Ryd( 3d) 0.00087 2.08502 106 N 8 dx2y2 Ryd( 3d) 0.00114 2.57232 107 N 8 dz2 Ryd( 3d) 0.00087 2.34826 108 H 9 S Val( 1S) 0.57193 0.17213 109 H 9 S Ryd( 2S) 0.00080 0.60713 110 H 10 S Val( 1S) 0.57124 0.17304 111 H 10 S Ryd( 2S) 0.00080 0.60782 112 H 11 S Val( 1S) 0.74042 0.06812 113 H 11 S Ryd( 2S) 0.00053 0.59016 114 H 12 S Val( 1S) 0.73878 0.03214 115 H 12 S Ryd( 2S) 0.00048 0.54605 116 O 13 S Cor( 1S) 1.99980 -20.74126 117 O 13 S Val( 2S) 1.63532 -1.45904 118 O 13 S Ryd( 3S) 0.00096 1.57690 119 O 13 S Ryd( 4S) 0.00002 3.82361 120 O 13 px Val( 2p) 1.58804 -0.72454 121 O 13 px Ryd( 3p) 0.00104 1.14427 122 O 13 py Val( 2p) 1.90235 -0.81992 123 O 13 py Ryd( 3p) 0.00239 1.07800 124 O 13 pz Val( 2p) 1.58441 -0.73001 125 O 13 pz Ryd( 3p) 0.00056 1.13287 126 O 13 dxy Ryd( 3d) 0.00114 2.13819 127 O 13 dxz Ryd( 3d) 0.00102 2.11466 128 O 13 dyz Ryd( 3d) 0.00218 2.15948 129 O 13 dx2y2 Ryd( 3d) 0.00148 2.34648 130 O 13 dz2 Ryd( 3d) 0.00068 2.20074 131 H 14 S Val( 1S) 0.40372 0.09967 132 H 14 S Ryd( 2S) 0.00072 0.49248 133 H 15 S Val( 1S) 0.40417 0.09915 134 H 15 S Ryd( 2S) 0.00073 0.49181 135 H 16 S Val( 1S) 0.72536 0.05870 136 H 16 S Ryd( 2S) 0.00046 0.55588 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 3 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.19430 1.99894 4.17510 0.02026 6.19430 C 2 0.18463 1.99846 3.79626 0.02065 5.81537 C 3 -0.22167 1.99893 4.20318 0.01956 6.22167 C 4 -0.27962 1.99905 4.26126 0.01931 6.27962 C 5 0.28448 1.99900 3.69293 0.02359 5.71552 C 6 -0.28261 1.99904 4.26464 0.01893 6.28261 H 7 0.25942 0.00000 0.74005 0.00052 0.74058 N 8 -0.86879 1.99945 5.85470 0.01463 7.86879 H 9 0.42727 0.00000 0.57193 0.00080 0.57273 H 10 0.42796 0.00000 0.57124 0.00080 0.57204 H 11 0.25905 0.00000 0.74042 0.00053 0.74095 H 12 0.26074 0.00000 0.73878 0.00048 0.73926 O 13 -0.72140 1.99980 6.71012 0.01148 8.72140 H 14 0.59556 0.00000 0.40372 0.00072 0.40444 H 15 0.59510 0.00000 0.40417 0.00073 0.40490 H 16 0.27418 0.00000 0.72536 0.00046 0.72582 ======================================================================= * Total * 1.00000 15.99268 41.85387 0.15345 58.00000 Natural Population -------------------------------------------------------- Core 15.99268 ( 99.9542% of 16) Valence 41.85387 ( 99.6521% of 42) Natural Minimal Basis 57.84655 ( 99.7354% of 58) Natural Rydberg Basis 0.15345 ( 0.2646% of 58) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.96)2p( 3.21)3p( 0.01)3d( 0.01) C 2 [core]2S( 0.86)2p( 2.94)3p( 0.01)3d( 0.01) C 3 [core]2S( 0.96)2p( 3.24)3p( 0.01)3d( 0.01) C 4 [core]2S( 0.95)2p( 3.31)3p( 0.01) C 5 [core]2S( 0.84)2p( 2.85)3p( 0.01)3d( 0.01) C 6 [core]2S( 0.95)2p( 3.31)3p( 0.01) H 7 1S( 0.74) N 8 [core]2S( 1.33)2p( 4.53)3p( 0.01) H 9 1S( 0.57) H 10 1S( 0.57) H 11 1S( 0.74) H 12 1S( 0.74) O 13 [core]2S( 1.64)2p( 5.07)3d( 0.01) H 14 1S( 0.40) H 15 1S( 0.40) H 16 1S( 0.73) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 55.06115 2.93885 8 17 0 4 3 4 0.48 2(2) 1.90 55.06115 2.93885 8 17 0 4 3 4 0.48 3(1) 1.80 54.96393 3.03607 8 16 0 5 3 3 0.48 4(2) 1.80 54.96393 3.03607 8 16 0 5 3 3 0.48 5(1) 1.70 56.24203 1.75797 8 18 0 3 1 3 0.39 6(2) 1.70 56.08653 1.91347 8 18 0 3 1 3 0.48 7(3) 1.70 56.09130 1.90870 8 18 0 3 1 3 0.47 8(4) 1.70 56.24203 1.75797 8 18 0 3 1 3 0.39 9(1) 1.60 55.43117 2.56883 8 18 0 3 1 5 0.63 10(2) 1.60 55.70195 2.29805 8 17 0 4 1 5 0.63 11(3) 1.60 55.69382 2.30618 8 17 0 4 1 5 0.63 12(4) 1.60 55.70195 2.29805 8 17 0 4 1 5 0.63 13(1) 1.50 54.98197 3.01803 8 15 0 6 1 6 0.72 14(2) 1.50 55.31262 2.68738 8 16 0 5 0 6 0.72 15(3) 1.50 55.32139 2.67861 8 16 0 5 0 6 0.72 16(4) 1.50 55.31262 2.68738 8 16 0 5 0 6 0.72 17(5) 1.50 55.32139 2.67861 8 16 0 5 0 6 0.72 18(1) 1.70 56.24203 1.75797 8 18 0 3 1 3 0.39 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 3 -------------------------------------------------------- Core 15.99269 ( 99.954% of 16) Valence Lewis 40.24935 ( 95.832% of 42) ================== ============================ Total Lewis 56.24203 ( 96.969% of 58) ----------------------------------------------------- Valence non-Lewis 1.66610 ( 2.873% of 58) Rydberg non-Lewis 0.09187 ( 0.158% of 58) ================== ============================ Total non-Lewis 1.75797 ( 3.031% of 58) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97924) BD ( 1) C 1 - C 2 ( 48.96%) 0.6997* C 1 s( 33.13%)p 2.02( 66.77%)d 0.00( 0.10%) 0.0000 0.5754 -0.0139 -0.0001 0.4217 0.0439 -0.6985 -0.0043 -0.0029 -0.0003 -0.0222 -0.0001 0.0003 -0.0145 -0.0163 ( 51.04%) 0.7144* C 2 s( 41.03%)p 1.44( 58.89%)d 0.00( 0.08%) -0.0002 0.6405 0.0022 0.0026 -0.3090 0.0153 0.7020 0.0196 0.0026 0.0002 -0.0178 -0.0003 0.0005 -0.0202 -0.0110 2. (1.97130) BD ( 1) C 1 - C 6 ( 51.00%) 0.7141* C 1 s( 35.58%)p 1.81( 64.34%)d 0.00( 0.08%) -0.0004 0.5965 -0.0081 0.0012 -0.8009 -0.0201 0.0062 0.0388 -0.0020 -0.0004 0.0062 0.0002 0.0000 0.0230 -0.0159 ( 49.00%) 0.7000* C 6 s( 35.16%)p 1.84( 64.75%)d 0.00( 0.09%) 0.0000 0.5928 -0.0120 0.0002 0.8033 0.0246 0.0173 0.0372 0.0045 0.0000 -0.0029 0.0006 -0.0001 0.0255 -0.0153 3. (1.70224) BD ( 2) C 1 - C 6 ( 45.04%) 0.6711* C 1 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0037 0.0009 0.0004 0.0003 0.0005 -0.0009 0.0008 0.9991 -0.0265 -0.0001 -0.0284 -0.0179 0.0001 -0.0005 ( 54.96%) 0.7413* C 6 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 -0.0056 0.0015 -0.0001 -0.0016 0.0014 0.0045 -0.0004 0.9994 -0.0181 -0.0002 0.0233 -0.0182 0.0001 0.0012 4. (1.97948) BD ( 1) C 1 - H 16 ( 63.62%) 0.7976* C 1 s( 31.24%)p 2.20( 68.67%)d 0.00( 0.09%) -0.0002 0.5587 0.0168 -0.0008 0.4216 -0.0206 0.7130 -0.0114 -0.0016 0.0002 0.0231 -0.0001 -0.0003 -0.0103 -0.0160 ( 36.38%) 0.6031* H 16 s(100.00%) 1.0000 0.0013 5. (1.98170) BD ( 1) C 2 - C 3 ( 50.76%) 0.7125* C 2 s( 41.13%)p 1.43( 58.78%)d 0.00( 0.09%) -0.0001 0.6413 0.0030 0.0020 -0.2858 0.0102 -0.7111 -0.0193 0.0019 0.0001 0.0167 -0.0002 -0.0005 -0.0216 -0.0113 ( 49.24%) 0.7017* C 3 s( 33.34%)p 2.00( 66.56%)d 0.00( 0.10%) -0.0001 0.5773 -0.0124 0.0002 0.4165 0.0427 0.7002 0.0040 -0.0023 -0.0004 0.0223 0.0000 -0.0002 -0.0140 -0.0165 6. (1.99695) BD ( 1) C 2 - O 13 ( 23.69%) 0.4868* C 2 s( 17.74%)p 4.62( 81.87%)d 0.02( 0.39%) 0.0002 -0.4206 0.0174 0.0115 -0.9042 -0.0248 -0.0145 -0.0165 -0.0017 0.0000 -0.0025 -0.0006 0.0001 -0.0557 0.0282 ( 76.31%) 0.8735* O 13 s( 36.58%)p 1.73( 63.35%)d 0.00( 0.07%) 0.0000 -0.6046 -0.0170 0.0014 0.7949 -0.0169 0.0360 0.0004 0.0028 0.0000 -0.0150 -0.0003 0.0000 -0.0204 0.0081 7. (1.97074) BD ( 1) C 3 - C 4 ( 51.26%) 0.7160* C 3 s( 35.86%)p 1.79( 64.06%)d 0.00( 0.08%) -0.0004 0.5988 -0.0084 0.0011 -0.7991 -0.0198 -0.0169 -0.0367 -0.0009 -0.0003 -0.0054 0.0001 0.0000 0.0226 -0.0157 ( 48.74%) 0.6981* C 4 s( 35.05%)p 1.85( 64.87%)d 0.00( 0.09%) 0.0000 0.5918 -0.0133 0.0001 0.8041 0.0261 -0.0051 -0.0370 0.0042 -0.0001 0.0036 0.0005 0.0001 0.0254 -0.0153 8. (1.71770) BD ( 2) C 3 - C 4 ( 46.05%) 0.6786* C 3 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0030 0.0009 0.0004 0.0011 0.0003 0.0002 -0.0007 0.9991 -0.0264 0.0002 -0.0275 0.0161 0.0001 -0.0004 ( 53.95%) 0.7345* C 4 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 -0.0051 0.0015 -0.0001 -0.0015 0.0013 -0.0052 0.0004 0.9994 -0.0170 0.0001 0.0234 0.0179 0.0001 0.0012 9. (1.98018) BD ( 1) C 3 - H 12 ( 62.97%) 0.7935* C 3 s( 30.74%)p 2.25( 69.17%)d 0.00( 0.09%) 0.0002 -0.5542 -0.0163 0.0010 -0.4306 0.0247 0.7111 -0.0076 0.0020 -0.0001 0.0236 0.0001 -0.0002 0.0104 0.0163 ( 37.03%) 0.6085* H 12 s(100.00%) -1.0000 -0.0012 10. (1.97708) BD ( 1) C 4 - C 5 ( 49.21%) 0.7015* C 4 s( 34.47%)p 1.90( 65.43%)d 0.00( 0.10%) 0.0000 0.5871 -0.0063 0.0018 -0.4264 -0.0361 0.6864 0.0022 0.0060 0.0003 -0.0226 -0.0004 0.0006 -0.0138 -0.0163 ( 50.79%) 0.7127* C 5 s( 34.88%)p 1.86( 65.03%)d 0.00( 0.09%) -0.0002 0.5905 0.0089 0.0010 0.3923 -0.0232 -0.7041 -0.0079 0.0012 -0.0005 -0.0226 -0.0002 0.0005 -0.0136 -0.0148 11. (1.98153) BD ( 1) C 4 - H 11 ( 62.91%) 0.7931* C 4 s( 30.42%)p 2.28( 69.49%)d 0.00( 0.09%) 0.0004 -0.5514 -0.0152 0.0014 0.4101 -0.0126 0.7256 -0.0095 0.0016 0.0011 -0.0219 0.0003 0.0004 0.0131 0.0159 ( 37.09%) 0.6090* H 11 s(100.00%) -1.0000 -0.0014 12. (1.97710) BD ( 1) C 5 - C 6 ( 50.91%) 0.7135* C 5 s( 34.99%)p 1.86( 64.92%)d 0.00( 0.09%) -0.0002 0.5914 0.0092 0.0011 0.3815 -0.0236 0.7093 0.0075 0.0009 -0.0005 0.0221 -0.0002 -0.0005 -0.0141 -0.0148 ( 49.09%) 0.7006* C 6 s( 34.37%)p 1.91( 65.53%)d 0.00( 0.10%) 0.0000 0.5862 -0.0068 0.0015 -0.4163 -0.0362 -0.6933 -0.0031 0.0058 0.0004 0.0222 -0.0004 -0.0006 -0.0145 -0.0163 13. (1.99249) BD ( 1) C 5 - N 8 ( 40.88%) 0.6394* C 5 s( 29.90%)p 2.34( 69.91%)d 0.01( 0.18%) -0.0001 0.5463 -0.0249 -0.0026 -0.8353 -0.0357 -0.0067 -0.0001 -0.0074 -0.0052 0.0007 0.0012 0.0000 0.0370 -0.0219 ( 59.12%) 0.7689* N 8 s( 37.89%)p 1.64( 62.03%)d 0.00( 0.08%) 0.0001 0.6155 -0.0052 0.0014 0.7863 0.0168 0.0059 0.0001 0.0419 0.0000 0.0003 0.0097 0.0001 0.0227 -0.0141 14. (1.98151) BD ( 1) C 6 - H 7 ( 62.93%) 0.7933* C 6 s( 30.41%)p 2.29( 69.50%)d 0.00( 0.09%) -0.0004 0.5513 0.0148 -0.0013 -0.4221 0.0133 0.7187 -0.0086 -0.0009 -0.0011 -0.0223 -0.0003 0.0005 -0.0122 -0.0159 ( 37.07%) 0.6089* H 7 s(100.00%) 1.0000 0.0014 15. (1.99005) BD ( 1) N 8 - H 9 ( 71.44%) 0.8452* N 8 s( 28.12%)p 2.55( 71.79%)d 0.00( 0.09%) -0.0002 0.5303 0.0022 -0.0011 -0.4193 -0.0283 -0.7096 0.0001 0.1945 -0.0029 0.0153 -0.0074 -0.0175 -0.0134 -0.0100 ( 28.56%) 0.5344* H 9 s(100.00%) 1.0000 -0.0023 16. (1.99004) BD ( 1) N 8 - H 10 ( 71.47%) 0.8454* N 8 s( 28.13%)p 2.55( 71.78%)d 0.00( 0.09%) -0.0002 0.5304 0.0022 -0.0011 -0.4298 -0.0282 0.7038 -0.0006 0.1921 -0.0029 -0.0157 -0.0076 0.0172 -0.0129 -0.0101 ( 28.53%) 0.5341* H 10 s(100.00%) 1.0000 -0.0023 17. (1.99465) BD ( 1) O 13 - H 14 ( 80.00%) 0.8944* O 13 s( 23.72%)p 3.21( 76.17%)d 0.00( 0.12%) -0.0001 0.4870 -0.0054 0.0011 0.3874 0.0124 -0.3293 0.0089 -0.7091 -0.0113 -0.0138 -0.0125 0.0260 -0.0071 0.0093 ( 20.00%) 0.4473* H 14 s(100.00%) 1.0000 -0.0041 18. (1.99466) BD ( 1) O 13 - H 15 ( 79.97%) 0.8943* O 13 s( 23.76%)p 3.20( 76.13%)d 0.00( 0.12%) -0.0001 0.4874 -0.0054 0.0011 0.3834 0.0123 -0.3446 0.0088 0.7037 0.0115 -0.0139 0.0121 -0.0263 -0.0077 0.0085 ( 20.03%) 0.4475* H 15 s(100.00%) 1.0000 -0.0042 19. (1.99894) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0000 -0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99846) CR ( 1) C 2 s(100.00%) 1.0000 0.0003 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99893) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0000 -0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99905) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0001 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99900) CR ( 1) C 5 s(100.00%) 1.0000 0.0003 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99905) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0001 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99946) CR ( 1) N 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99980) CR ( 1) O 13 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.26521) LP ( 1) C 2 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0036 -0.0002 0.0000 0.0002 -0.0006 0.0006 -0.0001 -0.9994 0.0314 0.0000 0.0100 0.0006 -0.0002 -0.0004 28. (0.84773) LP*( 1) C 5 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0028 0.0035 0.0007 -0.0070 0.0014 0.0001 0.0001 0.9996 -0.0248 0.0000 0.0098 0.0001 -0.0004 -0.0004 29. (1.83308) LP ( 1) N 8 s( 5.76%)p16.34( 94.19%)d 0.01( 0.05%) 0.0002 0.2401 0.0009 0.0015 -0.1368 -0.0017 -0.0027 0.0001 -0.9604 0.0288 0.0000 -0.0165 -0.0001 -0.0010 -0.0137 30. (1.99241) LP ( 1) O 13 s( 15.90%)p 5.29( 84.05%)d 0.00( 0.05%) 0.0000 0.3987 -0.0098 -0.0008 0.2635 0.0022 0.8780 -0.0071 0.0101 0.0000 -0.0054 -0.0001 -0.0004 0.0180 0.0126 31. (0.00480) RY*( 1) C 1 s( 0.08%)p99.99( 95.80%)d48.47( 4.12%) 0.0000 -0.0117 -0.0082 0.0254 0.0175 0.5439 0.0350 0.8127 -0.0014 -0.0129 -0.1933 -0.0104 0.0065 0.0603 0.0044 32. (0.00414) RY*( 2) C 1 s( 0.54%)p99.99( 99.21%)d 0.48( 0.26%) 0.0000 -0.0060 0.0702 0.0198 0.0409 -0.8304 -0.0352 0.5474 -0.0004 -0.0048 -0.0445 -0.0045 0.0039 -0.0239 -0.0007 33. (0.00210) RY*( 3) C 1 s( 0.02%)p99.99( 44.44%)d99.99( 55.54%) 0.0000 -0.0001 0.0138 0.0044 -0.0007 -0.0024 -0.0003 -0.0187 -0.0287 -0.6657 0.0072 -0.6355 0.3892 0.0018 -0.0013 34. (0.00047) RY*( 4) C 1 s( 1.95%)p26.25( 51.12%)d24.11( 46.94%) 0.0000 0.0005 0.1385 0.0174 -0.0019 0.0110 -0.0031 -0.0013 0.0017 0.7149 0.0109 -0.6752 0.1150 -0.0075 -0.0040 35. (0.00032) RY*( 5) C 1 s( 96.55%)p 0.01( 1.41%)d 0.02( 2.04%) 0.0000 0.0039 0.9812 0.0517 -0.0117 0.0707 -0.0198 -0.0185 -0.0006 -0.0905 0.0603 0.1067 -0.0173 -0.0679 0.0226 36. (0.00010) RY*( 6) C 1 s( 0.24%)p 4.35( 1.05%)d99.99( 98.71%) 37. (0.00001) RY*( 7) C 1 s( 99.62%)p 0.00( 0.13%)d 0.00( 0.25%) 38. (0.00002) RY*( 8) C 1 s( 0.87%)p 3.91( 3.41%)d99.99( 95.71%) 39. (0.00002) RY*( 9) C 1 s( 0.13%)p 0.07( 0.01%)d99.99( 99.87%) 40. (0.00000) RY*(10) C 1 s( 0.05%)p77.15( 3.76%)d99.99( 96.19%) 41. (0.00527) RY*( 1) C 2 s( 7.85%)p10.53( 82.66%)d 1.21( 9.49%) 0.0000 -0.0235 0.2792 -0.0035 0.0079 0.8663 -0.0093 0.2755 -0.0009 -0.0073 0.0382 -0.0014 0.0005 -0.2998 0.0595 42. (0.00438) RY*( 2) C 2 s( 2.43%)p37.72( 91.67%)d 2.43( 5.90%) 0.0000 0.0035 0.1555 -0.0102 0.0270 0.1849 0.0225 -0.9387 0.0002 0.0055 -0.1386 0.0001 -0.0005 -0.1880 0.0669 43. (0.00229) RY*( 3) C 2 s( 0.00%)p 1.00( 98.41%)d 0.02( 1.59%) 0.0000 0.0003 -0.0014 0.0051 -0.0006 -0.0014 0.0002 -0.0086 -0.0323 -0.9915 -0.0016 -0.1143 0.0518 0.0100 -0.0054 44. (0.00109) RY*( 4) C 2 s( 0.00%)p 1.00( 0.32%)d99.99( 99.68%) 0.0000 -0.0001 -0.0018 0.0019 -0.0003 0.0015 0.0004 0.0012 -0.0020 -0.0561 -0.0099 0.0351 -0.9977 0.0017 -0.0020 45. (0.00062) RY*( 5) C 2 s( 23.33%)p 0.43( 9.94%)d 2.86( 66.73%) 0.0000 0.0119 0.4791 -0.0599 0.0345 -0.3125 0.0204 -0.0094 -0.0001 -0.0053 0.7290 -0.0090 -0.0096 -0.3492 0.1173 46. (0.00046) RY*( 6) C 2 s( 9.12%)p 1.71( 15.55%)d 8.26( 75.33%) 0.0000 0.0144 0.3004 0.0265 0.0478 -0.3342 -0.0184 0.2029 -0.0003 -0.0032 -0.6340 -0.0347 0.0030 -0.5261 0.2710 47. (0.00024) RY*( 7) C 2 s( 0.18%)p 7.13( 1.29%)d99.99( 98.53%) 0.0000 0.0002 -0.0073 0.0420 0.0028 -0.0142 -0.0002 0.0054 0.0064 -0.1125 -0.0079 0.9906 0.0413 -0.0462 -0.0009 48. (0.00015) RY*( 8) C 2 s( 60.22%)p 0.00( 0.14%)d 0.66( 39.64%) 0.0000 0.0046 0.6629 -0.4034 -0.0304 -0.0073 -0.0056 0.0206 0.0002 -0.0023 -0.1857 0.0479 0.0027 0.5993 0.0203 49. (0.00002) RY*( 9) C 2 s( 93.27%)p 0.00( 0.02%)d 0.07( 6.71%) 50. (0.00001) RY*(10) C 2 s( 3.71%)p 0.13( 0.47%)d25.84( 95.82%) 51. (0.00441) RY*( 1) C 3 s( 0.11%)p99.99( 95.29%)d43.14( 4.61%) 0.0000 0.0129 0.0242 -0.0178 -0.0243 -0.3452 0.0255 0.9122 0.0014 0.0160 -0.2087 0.0120 0.0081 -0.0469 -0.0102 52. (0.00394) RY*( 2) C 3 s( 1.30%)p75.79( 98.59%)d 0.09( 0.11%) 0.0000 -0.0062 0.1099 0.0297 0.0318 -0.9255 0.0459 -0.3553 -0.0001 0.0016 -0.0026 -0.0005 -0.0012 -0.0328 -0.0071 53. (0.00215) RY*( 3) C 3 s( 0.03%)p99.99( 42.92%)d99.99( 57.05%) 0.0000 0.0000 0.0173 0.0050 -0.0007 -0.0055 0.0005 0.0195 -0.0281 -0.6542 -0.0065 -0.6329 -0.4121 0.0009 -0.0013 54. (0.00054) RY*( 4) C 3 s( 0.68%)p78.37( 53.14%)d68.12( 46.18%) 0.0000 0.0004 0.0809 0.0153 -0.0014 0.0125 0.0012 -0.0007 0.0029 0.7288 -0.0009 -0.6671 -0.1292 -0.0091 -0.0039 55. (0.00030) RY*( 5) C 3 s( 95.38%)p 0.02( 1.65%)d 0.03( 2.97%) 0.0000 0.0044 0.9737 0.0758 -0.0159 0.1149 0.0122 0.0210 -0.0006 -0.0493 0.0442 0.0670 0.0154 -0.1490 0.0295 56. (0.00008) RY*( 6) C 3 s( 3.48%)p 0.42( 1.45%)d27.35( 95.08%) 57. (0.00002) RY*( 7) C 3 s( 97.99%)p 0.00( 0.06%)d 0.02( 1.95%) 58. (0.00003) RY*( 8) C 3 s( 0.44%)p 7.69( 3.37%)d99.99( 96.19%) 59. (0.00001) RY*( 9) C 3 s( 0.52%)p 0.09( 0.05%)d99.99( 99.43%) 60. (0.00000) RY*(10) C 3 s( 0.13%)p29.25( 3.82%)d99.99( 96.05%) 61. (0.00575) RY*( 1) C 4 s( 0.45%)p99.99( 96.13%)d 7.67( 3.42%) 0.0000 -0.0111 0.0545 0.0369 -0.0119 -0.5553 -0.0277 -0.8073 0.0010 0.0187 -0.1657 -0.0002 0.0009 0.0815 0.0107 62. (0.00376) RY*( 2) C 4 s( 1.06%)p92.35( 98.30%)d 0.59( 0.63%) 0.0000 -0.0091 0.0972 0.0333 -0.0416 0.8217 0.0249 -0.5525 -0.0012 -0.0167 -0.0534 -0.0092 0.0082 -0.0575 0.0024 63. (0.00107) RY*( 3) C 4 s( 0.01%)p 1.00( 87.21%)d 0.15( 12.78%) 0.0000 -0.0002 0.0057 -0.0054 0.0009 -0.0262 0.0005 -0.0051 -0.0094 -0.9334 0.0133 -0.3452 0.0912 0.0082 0.0090 64. (0.00044) RY*( 4) C 4 s( 0.53%)p22.05( 11.64%)d99.99( 87.83%) 0.0000 0.0005 0.0718 0.0109 0.0024 -0.0028 -0.0006 0.0217 0.0149 0.3401 -0.0271 -0.7850 0.5112 0.0016 -0.0002 65. (0.00026) RY*( 5) C 4 s( 87.97%)p 0.02( 1.64%)d 0.12( 10.38%) 0.0000 0.0052 0.9359 0.0620 0.0289 -0.0707 0.0096 0.1003 -0.0022 -0.0216 -0.0839 0.0567 -0.0396 -0.3025 0.0221 66. (0.00006) RY*( 6) C 4 s( 9.55%)p 0.07( 0.65%)d 9.41( 89.80%) 67. (0.00002) RY*( 7) C 4 s( 0.54%)p 2.19( 1.18%)d99.99( 98.28%) 68. (0.00001) RY*( 8) C 4 s( 97.09%)p 0.00( 0.13%)d 0.03( 2.78%) 69. (0.00001) RY*( 9) C 4 s( 2.32%)p 1.45( 3.36%)d40.71( 94.32%) 70. (0.00001) RY*(10) C 4 s( 0.55%)p 0.09( 0.05%)d99.99( 99.40%) 71. (0.00593) RY*( 1) C 5 s( 2.08%)p45.39( 94.34%)d 1.72( 3.58%) 0.0000 -0.0449 0.1333 0.0318 0.0000 -0.9691 -0.0001 -0.0279 -0.0002 -0.0595 0.0016 -0.0376 0.0000 -0.1855 0.0033 72. (0.00571) RY*( 2) C 5 s( 0.00%)p 1.00( 95.73%)d 0.04( 4.27%) 0.0000 0.0011 -0.0005 -0.0010 -0.0002 0.0279 0.0041 -0.9780 0.0001 0.0025 0.2066 0.0000 -0.0047 0.0015 0.0001 73. (0.00311) RY*( 3) C 5 s( 1.34%)p 6.10( 8.16%)d67.63( 90.50%) 0.0000 -0.0002 0.1156 -0.0029 -0.0017 -0.0003 -0.0001 -0.0006 -0.0168 -0.2851 0.0013 0.9506 0.0124 -0.0162 0.0303 74. (0.00081) RY*( 4) C 5 s( 46.03%)p 0.69( 31.67%)d 0.48( 22.30%) 0.0000 0.0159 0.6580 -0.1648 -0.0409 0.1325 -0.0005 0.0036 0.0100 0.5453 -0.0054 0.0723 -0.0758 -0.4394 0.1375 75. (0.00071) RY*( 5) C 5 s( 0.35%)p 0.35( 0.12%)d99.99( 99.53%) 0.0000 0.0015 0.0576 -0.0145 -0.0036 0.0139 0.0023 -0.0145 0.0004 0.0282 -0.0481 -0.0125 0.9956 -0.0384 0.0122 76. (0.00033) RY*( 6) C 5 s( 0.02%)p99.99( 4.35%)d99.99( 95.63%) 0.0000 0.0000 0.0124 0.0027 0.0002 0.0000 -0.0331 0.2059 -0.0002 -0.0066 0.9766 -0.0056 0.0493 -0.0099 0.0015 77. (0.00024) RY*( 7) C 5 s( 26.21%)p 2.36( 61.74%)d 0.46( 12.05%) 0.0000 0.0098 0.5105 -0.0372 -0.0198 0.1549 0.0001 -0.0008 -0.0183 -0.7699 -0.0137 -0.2988 -0.0216 -0.1418 0.1021 78. (0.00009) RY*( 8) C 5 s( 23.32%)p 0.13( 2.96%)d 3.16( 73.72%) 79. (0.00003) RY*( 9) C 5 s( 97.09%)p 0.01( 1.01%)d 0.02( 1.91%) 80. (0.00001) RY*(10) C 5 s( 3.80%)p 0.02( 0.06%)d25.27( 96.13%) 81. (0.00562) RY*( 1) C 6 s( 0.33%)p99.99( 96.19%)d10.44( 3.48%) 0.0000 -0.0108 0.0468 0.0320 -0.0106 -0.6072 0.0285 0.7694 0.0013 0.0199 0.1689 0.0000 -0.0009 0.0777 0.0142 82. (0.00365) RY*( 2) C 6 s( 1.20%)p81.55( 98.06%)d 0.61( 0.74%) 0.0000 -0.0094 0.1037 0.0343 -0.0408 0.7841 -0.0250 0.6028 -0.0012 -0.0115 0.0646 -0.0084 -0.0082 -0.0551 0.0049 83. (0.00096) RY*( 3) C 6 s( 0.01%)p 1.00( 88.20%)d 0.13( 11.79%) 0.0000 0.0002 -0.0054 0.0064 -0.0007 0.0231 0.0007 -0.0081 0.0107 0.9388 0.0150 0.3331 0.0809 -0.0083 -0.0095 84. (0.00044) RY*( 4) C 6 s( 0.42%)p25.07( 10.63%)d99.99( 88.95%) 0.0000 0.0004 0.0640 0.0122 0.0020 -0.0031 0.0006 -0.0215 0.0150 0.3249 0.0237 -0.7925 -0.5107 0.0047 -0.0016 85. (0.00023) RY*( 5) C 6 s( 86.72%)p 0.02( 1.72%)d 0.13( 11.56%) 0.0000 0.0055 0.9292 0.0612 0.0283 -0.0747 -0.0087 -0.1021 -0.0021 -0.0185 0.0791 0.0499 0.0340 -0.3229 0.0372 86. (0.00007) RY*( 6) C 6 s( 8.99%)p 0.08( 0.69%)d10.05( 90.32%) 87. (0.00002) RY*( 7) C 6 s( 0.93%)p 1.27( 1.18%)d99.99( 97.88%) 88. (0.00001) RY*( 8) C 6 s( 98.18%)p 0.00( 0.15%)d 0.02( 1.67%) 89. (0.00001) RY*( 9) C 6 s( 2.71%)p 1.26( 3.42%)d34.65( 93.87%) 90. (0.00001) RY*(10) C 6 s( 0.56%)p 0.09( 0.05%)d99.99( 99.39%) 91. (0.00052) RY*( 1) H 7 s(100.00%) -0.0014 1.0000 92. (0.00293) RY*( 1) N 8 s( 1.43%)p66.04( 94.43%)d 2.89( 4.14%) 0.0000 -0.0016 0.1190 0.0117 -0.0023 0.0228 0.0006 0.1011 0.0253 0.9659 0.0227 0.2011 0.0003 0.0122 0.0162 93. (0.00289) RY*( 2) N 8 s( 0.01%)p99.99( 95.09%)d99.99( 4.90%) 0.0000 -0.0001 0.0103 0.0013 -0.0003 0.0110 -0.0057 -0.9699 0.0026 0.1006 -0.2198 0.0211 0.0155 0.0045 0.0013 94. (0.00025) RY*( 3) N 8 s( 28.23%)p 2.39( 67.50%)d 0.15( 4.27%) 0.0000 -0.0177 0.5309 0.0081 0.0407 -0.8202 0.0003 -0.0078 -0.0063 -0.0204 -0.0051 -0.1041 -0.0020 -0.1734 -0.0424 95. (0.00005) RY*( 4) N 8 s( 60.44%)p 0.52( 31.48%)d 0.13( 8.09%) 96. (0.00001) RY*( 5) N 8 s( 1.47%)p 0.16( 0.24%)d67.08( 98.30%) 97. (0.00001) RY*( 6) N 8 s( 0.00%)p 1.00( 4.93%)d19.27( 95.07%) 98. (0.00000) RY*( 7) N 8 s( 0.02%)p99.99( 5.08%)d99.99( 94.89%) 99. (0.00001) RY*( 8) N 8 s( 0.00%)p 1.00( 0.08%)d99.99( 99.92%) 100. (0.00000) RY*( 9) N 8 s( 10.24%)p 0.03( 0.34%)d 8.73( 89.42%) 101. (0.00000) RY*(10) N 8 s( 98.26%)p 0.01( 1.04%)d 0.01( 0.71%) 102. (0.00080) RY*( 1) H 9 s(100.00%) 0.0023 1.0000 103. (0.00080) RY*( 1) H 10 s(100.00%) 0.0023 1.0000 104. (0.00053) RY*( 1) H 11 s(100.00%) -0.0014 1.0000 105. (0.00048) RY*( 1) H 12 s(100.00%) -0.0012 1.0000 106. (0.00219) RY*( 1) O 13 s( 1.86%)p50.13( 93.25%)d 2.63( 4.89%) 0.0000 0.0071 0.1357 -0.0113 0.0128 -0.0175 -0.0118 -0.9654 -0.0001 -0.0057 0.2206 0.0035 -0.0007 -0.0107 0.0076 107. (0.00069) RY*( 2) O 13 s( 0.01%)p 1.00( 17.01%)d 4.88( 82.99%) 0.0000 -0.0001 0.0070 -0.0024 0.0004 0.0055 0.0001 0.0055 -0.0114 -0.4121 -0.0052 0.9089 -0.0608 0.0000 0.0028 108. (0.00027) RY*( 3) O 13 s( 66.07%)p 0.48( 31.65%)d 0.03( 2.28%) 0.0000 -0.0136 0.7898 0.1915 0.0175 0.5473 0.0100 0.1266 0.0011 -0.0231 0.1159 -0.0195 0.0041 -0.0449 0.0836 109. (0.00003) RY*( 4) O 13 s( 0.01%)p99.99( 75.36%)d99.99( 24.63%) 110. (0.00003) RY*( 5) O 13 s( 20.61%)p 2.69( 55.34%)d 1.17( 24.05%) 111. (0.00001) RY*( 6) O 13 s( 10.85%)p 0.75( 8.16%)d 7.46( 80.98%) 112. (0.00000) RY*( 7) O 13 s( 98.75%)p 0.01( 1.19%)d 0.00( 0.06%) 113. (0.00001) RY*( 8) O 13 s( 0.00%)p 1.00( 7.67%)d12.04( 92.33%) 114. (0.00001) RY*( 9) O 13 s( 0.42%)p 0.28( 0.12%)d99.99( 99.47%) 115. (0.00000) RY*(10) O 13 s( 1.47%)p 7.19( 10.56%)d59.89( 87.97%) 116. (0.00072) RY*( 1) H 14 s(100.00%) 0.0041 1.0000 117. (0.00073) RY*( 1) H 15 s(100.00%) 0.0042 1.0000 118. (0.00046) RY*( 1) H 16 s(100.00%) -0.0013 1.0000 119. (0.01889) BD*( 1) C 1 - C 2 ( 51.04%) 0.7144* C 1 s( 33.13%)p 2.02( 66.77%)d 0.00( 0.10%) 0.0000 0.5754 -0.0139 -0.0001 0.4217 0.0439 -0.6985 -0.0043 -0.0029 -0.0003 -0.0222 -0.0001 0.0003 -0.0145 -0.0163 ( 48.96%) -0.6997* C 2 s( 41.03%)p 1.44( 58.89%)d 0.00( 0.08%) -0.0002 0.6405 0.0022 0.0026 -0.3090 0.0153 0.7020 0.0196 0.0026 0.0002 -0.0178 -0.0003 0.0005 -0.0202 -0.0110 120. (0.01020) BD*( 1) C 1 - C 6 ( 49.00%) 0.7000* C 1 s( 35.58%)p 1.81( 64.34%)d 0.00( 0.08%) 0.0004 -0.5965 0.0081 -0.0012 0.8009 0.0201 -0.0062 -0.0388 0.0020 0.0004 -0.0062 -0.0002 0.0000 -0.0230 0.0159 ( 51.00%) -0.7141* C 6 s( 35.16%)p 1.84( 64.75%)d 0.00( 0.09%) 0.0000 -0.5928 0.0120 -0.0002 -0.8033 -0.0246 -0.0173 -0.0372 -0.0045 0.0000 0.0029 -0.0006 0.0001 -0.0255 0.0153 121. (0.30049) BD*( 2) C 1 - C 6 ( 54.96%) 0.7413* C 1 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0037 0.0009 0.0004 0.0003 0.0005 -0.0009 0.0008 0.9991 -0.0265 -0.0001 -0.0284 -0.0179 0.0001 -0.0005 ( 45.04%) -0.6711* C 6 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 -0.0056 0.0015 -0.0001 -0.0016 0.0014 0.0045 -0.0004 0.9994 -0.0181 -0.0002 0.0233 -0.0182 0.0001 0.0012 122. (0.00835) BD*( 1) C 1 - H 16 ( 36.38%) 0.6031* C 1 s( 31.24%)p 2.20( 68.67%)d 0.00( 0.09%) 0.0002 -0.5587 -0.0168 0.0008 -0.4216 0.0206 -0.7130 0.0114 0.0016 -0.0002 -0.0231 0.0001 0.0003 0.0103 0.0160 ( 63.62%) -0.7976* H 16 s(100.00%) -1.0000 -0.0013 123. (0.02005) BD*( 1) C 2 - C 3 ( 49.24%) 0.7017* C 2 s( 41.13%)p 1.43( 58.78%)d 0.00( 0.09%) 0.0001 -0.6413 -0.0030 -0.0020 0.2858 -0.0102 0.7111 0.0193 -0.0019 -0.0001 -0.0167 0.0002 0.0005 0.0216 0.0113 ( 50.76%) -0.7125* C 3 s( 33.34%)p 2.00( 66.56%)d 0.00( 0.10%) 0.0001 -0.5773 0.0124 -0.0002 -0.4165 -0.0427 -0.7002 -0.0040 0.0023 0.0004 -0.0223 0.0000 0.0002 0.0140 0.0165 124. (0.03772) BD*( 1) C 2 - O 13 ( 76.31%) 0.8735* C 2 s( 17.74%)p 4.62( 81.87%)d 0.02( 0.39%) 0.0002 -0.4206 0.0174 0.0115 -0.9042 -0.0248 -0.0145 -0.0165 -0.0017 0.0000 -0.0025 -0.0006 0.0001 -0.0557 0.0282 ( 23.69%) -0.4868* O 13 s( 36.58%)p 1.73( 63.35%)d 0.00( 0.07%) 0.0000 -0.6046 -0.0170 0.0014 0.7949 -0.0169 0.0360 0.0004 0.0028 0.0000 -0.0150 -0.0003 0.0000 -0.0204 0.0081 125. (0.01065) BD*( 1) C 3 - C 4 ( 48.74%) 0.6981* C 3 s( 35.86%)p 1.79( 64.06%)d 0.00( 0.08%) 0.0004 -0.5988 0.0084 -0.0011 0.7991 0.0198 0.0169 0.0367 0.0009 0.0003 0.0054 -0.0001 0.0000 -0.0226 0.0157 ( 51.26%) -0.7160* C 4 s( 35.05%)p 1.85( 64.87%)d 0.00( 0.09%) 0.0000 -0.5918 0.0133 -0.0001 -0.8041 -0.0261 0.0051 0.0370 -0.0042 0.0001 -0.0036 -0.0005 -0.0001 -0.0254 0.0153 126. (0.31273) BD*( 2) C 3 - C 4 ( 53.95%) 0.7345* C 3 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0030 0.0009 0.0004 0.0011 0.0003 0.0002 -0.0007 0.9991 -0.0264 0.0002 -0.0275 0.0161 0.0001 -0.0004 ( 46.05%) -0.6786* C 4 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 -0.0051 0.0015 -0.0001 -0.0015 0.0013 -0.0052 0.0004 0.9994 -0.0170 0.0001 0.0234 0.0179 0.0001 0.0012 127. (0.00882) BD*( 1) C 3 - H 12 ( 37.03%) 0.6085* C 3 s( 30.74%)p 2.25( 69.17%)d 0.00( 0.09%) -0.0002 0.5542 0.0163 -0.0010 0.4306 -0.0247 -0.7111 0.0076 -0.0020 0.0001 -0.0236 -0.0001 0.0002 -0.0104 -0.0163 ( 62.97%) -0.7935* H 12 s(100.00%) 1.0000 0.0012 128. (0.01927) BD*( 1) C 4 - C 5 ( 50.79%) 0.7127* C 4 s( 34.47%)p 1.90( 65.43%)d 0.00( 0.10%) 0.0000 0.5871 -0.0063 0.0018 -0.4264 -0.0361 0.6864 0.0022 0.0060 0.0003 -0.0226 -0.0004 0.0006 -0.0138 -0.0163 ( 49.21%) -0.7015* C 5 s( 34.88%)p 1.86( 65.03%)d 0.00( 0.09%) -0.0002 0.5905 0.0089 0.0010 0.3923 -0.0232 -0.7041 -0.0079 0.0012 -0.0005 -0.0226 -0.0002 0.0005 -0.0136 -0.0148 129. (0.00861) BD*( 1) C 4 - H 11 ( 37.09%) 0.6090* C 4 s( 30.42%)p 2.28( 69.49%)d 0.00( 0.09%) -0.0004 0.5514 0.0152 -0.0014 -0.4101 0.0126 -0.7256 0.0095 -0.0016 -0.0011 0.0219 -0.0003 -0.0004 -0.0131 -0.0159 ( 62.91%) -0.7931* H 11 s(100.00%) 1.0000 0.0014 130. (0.01928) BD*( 1) C 5 - C 6 ( 49.09%) 0.7006* C 5 s( 34.99%)p 1.86( 64.92%)d 0.00( 0.09%) 0.0002 -0.5914 -0.0092 -0.0011 -0.3815 0.0236 -0.7093 -0.0075 -0.0009 0.0005 -0.0221 0.0002 0.0005 0.0141 0.0148 ( 50.91%) -0.7135* C 6 s( 34.37%)p 1.91( 65.53%)d 0.00( 0.10%) 0.0000 -0.5862 0.0068 -0.0015 0.4163 0.0362 0.6933 0.0031 -0.0058 -0.0004 -0.0222 0.0004 0.0006 0.0145 0.0163 131. (0.01294) BD*( 1) C 5 - N 8 ( 59.12%) 0.7689* C 5 s( 29.90%)p 2.34( 69.91%)d 0.01( 0.18%) -0.0001 0.5463 -0.0249 -0.0026 -0.8353 -0.0357 -0.0067 -0.0001 -0.0074 -0.0052 0.0007 0.0012 0.0000 0.0370 -0.0219 ( 40.88%) -0.6394* N 8 s( 37.89%)p 1.64( 62.03%)d 0.00( 0.08%) 0.0001 0.6155 -0.0052 0.0014 0.7863 0.0168 0.0059 0.0001 0.0419 0.0000 0.0003 0.0097 0.0001 0.0227 -0.0141 132. (0.00870) BD*( 1) C 6 - H 7 ( 37.07%) 0.6089* C 6 s( 30.41%)p 2.29( 69.50%)d 0.00( 0.09%) 0.0004 -0.5513 -0.0148 0.0013 0.4221 -0.0133 -0.7187 0.0086 0.0009 0.0011 0.0223 0.0003 -0.0005 0.0122 0.0159 ( 62.93%) -0.7933* H 7 s(100.00%) -1.0000 -0.0014 133. (0.00496) BD*( 1) N 8 - H 9 ( 28.56%) 0.5344* N 8 s( 28.12%)p 2.55( 71.79%)d 0.00( 0.09%) 0.0002 -0.5303 -0.0022 0.0011 0.4193 0.0283 0.7096 -0.0001 -0.1945 0.0029 -0.0153 0.0074 0.0175 0.0134 0.0100 ( 71.44%) -0.8452* H 9 s(100.00%) -1.0000 0.0023 134. (0.00494) BD*( 1) N 8 - H 10 ( 28.53%) 0.5341* N 8 s( 28.13%)p 2.55( 71.78%)d 0.00( 0.09%) 0.0002 -0.5304 -0.0022 0.0011 0.4298 0.0282 -0.7038 0.0006 -0.1921 0.0029 0.0157 0.0076 -0.0172 0.0129 0.0101 ( 71.47%) -0.8454* H 10 s(100.00%) -1.0000 0.0023 135. (0.00586) BD*( 1) O 13 - H 14 ( 20.00%) 0.4473* O 13 s( 23.72%)p 3.21( 76.17%)d 0.00( 0.12%) 0.0001 -0.4870 0.0054 -0.0011 -0.3874 -0.0124 0.3293 -0.0089 0.7091 0.0113 0.0138 0.0125 -0.0260 0.0071 -0.0093 ( 80.00%) -0.8944* H 14 s(100.00%) -1.0000 0.0041 136. (0.00591) BD*( 1) O 13 - H 15 ( 20.03%) 0.4475* O 13 s( 23.76%)p 3.20( 76.13%)d 0.00( 0.12%) 0.0001 -0.4874 0.0054 -0.0011 -0.3834 -0.0123 0.3446 -0.0088 -0.7037 -0.0115 0.0139 -0.0121 0.0263 0.0077 -0.0085 ( 79.97%) -0.8943* H 15 s(100.00%) -1.0000 0.0042 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 90.3 297.7 90.2 303.5 5.8 89.8 112.1 5.5 2. BD ( 1) C 1 - C 6 90.3 181.0 90.2 176.9 4.1 89.7 3.8 2.8 3. BD ( 2) C 1 - C 6 90.3 181.0 0.0 0.0 90.3 179.8 272.1 90.3 5. BD ( 1) C 2 - C 3 89.7 243.2 89.9 249.3 6.1 90.2 56.9 6.3 7. BD ( 1) C 3 - C 4 90.2 179.9 90.1 183.7 3.9 89.7 357.1 2.8 8. BD ( 2) C 3 - C 4 90.2 179.9 0.1 340.5 90.3 179.7 88.4 90.2 10. BD ( 1) C 4 - C 5 89.6 121.0 89.6 123.9 2.9 90.0 297.4 3.6 12. BD ( 1) C 5 - C 6 90.4 59.9 90.0 63.5 3.6 89.6 237.0 2.9 13. BD ( 1) C 5 - N 8 92.7 180.5 90.8 180.4 1.9 -- -- -- 15. BD ( 1) N 8 - H 9 76.6 240.1 77.1 237.8 2.3 -- -- -- 16. BD ( 1) N 8 - H 10 76.8 120.7 77.3 123.1 2.4 -- -- -- 17. BD ( 1) O 13 - H 14 145.0 316.0 144.6 321.3 3.1 -- -- -- 18. BD ( 1) O 13 - H 15 35.7 314.4 36.0 319.7 3.1 -- -- -- 27. LP ( 1) C 2 -- -- 180.0 0.0 -- -- -- -- 28. LP*( 1) C 5 -- -- 0.3 178.2 -- -- -- -- 29. LP ( 1) N 8 -- -- 171.5 181.1 -- -- -- -- 30. LP ( 1) O 13 -- -- 89.4 73.0 -- -- -- -- 121. BD*( 2) C 1 - C 6 90.3 181.0 0.0 0.0 90.3 179.8 272.1 90.3 126. BD*( 2) C 3 - C 4 90.2 179.9 0.1 340.5 90.3 179.7 88.4 90.2 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 51. RY*( 1) C 3 0.51 2.42 0.031 1. BD ( 1) C 1 - C 2 / 52. RY*( 2) C 3 2.45 1.84 0.060 1. BD ( 1) C 1 - C 2 / 81. RY*( 1) C 6 1.38 2.45 0.052 1. BD ( 1) C 1 - C 2 / 82. RY*( 2) C 6 2.50 1.94 0.062 1. BD ( 1) C 1 - C 2 /106. RY*( 1) O 13 1.08 2.18 0.044 1. BD ( 1) C 1 - C 2 /120. BD*( 1) C 1 - C 6 2.68 1.83 0.063 1. BD ( 1) C 1 - C 2 /122. BD*( 1) C 1 - H 16 1.76 1.72 0.049 1. BD ( 1) C 1 - C 2 /123. BD*( 1) C 2 - C 3 6.01 1.81 0.093 1. BD ( 1) C 1 - C 2 /127. BD*( 1) C 3 - H 12 2.11 1.70 0.054 1. BD ( 1) C 1 - C 2 /132. BD*( 1) C 6 - H 7 2.59 1.74 0.060 1. BD ( 1) C 1 - C 2 /135. BD*( 1) O 13 - H 14 0.77 1.56 0.031 1. BD ( 1) C 1 - C 2 /136. BD*( 1) O 13 - H 15 0.78 1.56 0.031 2. BD ( 1) C 1 - C 6 / 41. RY*( 1) C 2 2.14 2.36 0.064 2. BD ( 1) C 1 - C 6 / 42. RY*( 2) C 2 1.13 2.11 0.044 2. BD ( 1) C 1 - C 6 / 71. RY*( 1) C 5 1.03 2.27 0.043 2. BD ( 1) C 1 - C 6 / 72. RY*( 2) C 5 2.52 2.20 0.067 2. BD ( 1) C 1 - C 6 /119. BD*( 1) C 1 - C 2 3.46 1.77 0.070 2. BD ( 1) C 1 - C 6 /122. BD*( 1) C 1 - H 16 1.91 1.67 0.051 2. BD ( 1) C 1 - C 6 /124. BD*( 1) C 2 - O 13 8.49 1.32 0.095 2. BD ( 1) C 1 - C 6 /130. BD*( 1) C 5 - C 6 3.05 1.76 0.065 2. BD ( 1) C 1 - C 6 /131. BD*( 1) C 5 - N 8 3.79 1.71 0.072 2. BD ( 1) C 1 - C 6 /132. BD*( 1) C 6 - H 7 1.58 1.69 0.046 3. BD ( 2) C 1 - C 6 / 27. LP ( 1) C 2 97.85 0.14 0.146 3. BD ( 2) C 1 - C 6 / 28. LP*( 1) C 5 86.18 0.29 0.167 3. BD ( 2) C 1 - C 6 / 43. RY*( 3) C 2 0.97 1.18 0.033 3. BD ( 2) C 1 - C 6 / 44. RY*( 4) C 2 0.75 2.52 0.042 3. BD ( 2) C 1 - C 6 / 75. RY*( 5) C 5 0.70 2.52 0.041 3. BD ( 2) C 1 - C 6 / 77. RY*( 7) C 5 0.96 1.45 0.036 3. BD ( 2) C 1 - C 6 / 84. RY*( 4) C 6 0.50 2.41 0.034 3. BD ( 2) C 1 - C 6 /121. BD*( 2) C 1 - C 6 0.86 0.50 0.018 3. BD ( 2) C 1 - C 6 /126. BD*( 2) C 3 - C 4 0.53 0.49 0.014 4. BD ( 1) C 1 - H 16 / 41. RY*( 1) C 2 1.69 2.16 0.054 4. BD ( 1) C 1 - H 16 / 81. RY*( 1) C 6 1.62 2.20 0.053 4. BD ( 1) C 1 - H 16 /119. BD*( 1) C 1 - C 2 1.29 1.57 0.040 4. BD ( 1) C 1 - H 16 /120. BD*( 1) C 1 - C 6 2.11 1.58 0.052 4. BD ( 1) C 1 - H 16 /123. BD*( 1) C 2 - C 3 5.62 1.56 0.084 4. BD ( 1) C 1 - H 16 /124. BD*( 1) C 2 - O 13 1.64 1.12 0.038 4. BD ( 1) C 1 - H 16 /130. BD*( 1) C 5 - C 6 4.36 1.56 0.074 5. BD ( 1) C 2 - C 3 / 31. RY*( 1) C 1 1.06 2.43 0.045 5. BD ( 1) C 2 - C 3 / 32. RY*( 2) C 1 1.95 1.85 0.054 5. BD ( 1) C 2 - C 3 / 61. RY*( 1) C 4 1.52 2.45 0.055 5. BD ( 1) C 2 - C 3 / 62. RY*( 2) C 4 2.39 1.93 0.061 5. BD ( 1) C 2 - C 3 /106. RY*( 1) O 13 0.74 2.19 0.036 5. BD ( 1) C 2 - C 3 /119. BD*( 1) C 1 - C 2 6.05 1.82 0.094 5. BD ( 1) C 2 - C 3 /122. BD*( 1) C 1 - H 16 1.87 1.73 0.051 5. BD ( 1) C 2 - C 3 /125. BD*( 1) C 3 - C 4 2.90 1.83 0.065 5. BD ( 1) C 2 - C 3 /127. BD*( 1) C 3 - H 12 1.74 1.71 0.049 5. BD ( 1) C 2 - C 3 /129. BD*( 1) C 4 - H 11 2.51 1.74 0.059 6. BD ( 1) C 2 - O 13 /120. BD*( 1) C 1 - C 6 1.31 2.05 0.046 6. BD ( 1) C 2 - O 13 /125. BD*( 1) C 3 - C 4 1.21 2.04 0.044 7. BD ( 1) C 3 - C 4 / 42. RY*( 2) C 2 3.15 2.11 0.073 7. BD ( 1) C 3 - C 4 / 71. RY*( 1) C 5 1.20 2.27 0.047 7. BD ( 1) C 3 - C 4 / 72. RY*( 2) C 5 2.36 2.21 0.065 7. BD ( 1) C 3 - C 4 /123. BD*( 1) C 2 - C 3 3.84 1.77 0.074 7. BD ( 1) C 3 - C 4 /124. BD*( 1) C 2 - O 13 9.04 1.32 0.098 7. BD ( 1) C 3 - C 4 /127. BD*( 1) C 3 - H 12 1.92 1.66 0.051 7. BD ( 1) C 3 - C 4 /128. BD*( 1) C 4 - C 5 3.04 1.76 0.065 7. BD ( 1) C 3 - C 4 /129. BD*( 1) C 4 - H 11 1.56 1.69 0.046 7. BD ( 1) C 3 - C 4 /131. BD*( 1) C 5 - N 8 3.73 1.71 0.072 8. BD ( 2) C 3 - C 4 / 27. LP ( 1) C 2 92.09 0.15 0.147 8. BD ( 2) C 3 - C 4 / 28. LP*( 1) C 5 80.43 0.30 0.164 8. BD ( 2) C 3 - C 4 / 43. RY*( 3) C 2 1.25 1.19 0.037 8. BD ( 2) C 3 - C 4 / 44. RY*( 4) C 2 0.56 2.52 0.036 8. BD ( 2) C 3 - C 4 / 75. RY*( 5) C 5 0.63 2.53 0.038 8. BD ( 2) C 3 - C 4 / 77. RY*( 7) C 5 0.87 1.46 0.034 8. BD ( 2) C 3 - C 4 /121. BD*( 2) C 1 - C 6 0.50 0.51 0.014 8. BD ( 2) C 3 - C 4 /126. BD*( 2) C 3 - C 4 0.95 0.50 0.020 9. BD ( 1) C 3 - H 12 / 41. RY*( 1) C 2 1.81 2.17 0.056 9. BD ( 1) C 3 - H 12 / 61. RY*( 1) C 4 1.81 2.21 0.057 9. BD ( 1) C 3 - H 12 /119. BD*( 1) C 1 - C 2 5.37 1.58 0.082 9. BD ( 1) C 3 - H 12 /123. BD*( 1) C 2 - C 3 1.16 1.57 0.038 9. BD ( 1) C 3 - H 12 /124. BD*( 1) C 2 - O 13 1.36 1.13 0.035 9. BD ( 1) C 3 - H 12 /125. BD*( 1) C 3 - C 4 2.12 1.59 0.052 9. BD ( 1) C 3 - H 12 /128. BD*( 1) C 4 - C 5 4.26 1.57 0.073 10. BD ( 1) C 4 - C 5 / 51. RY*( 1) C 3 1.96 2.36 0.061 10. BD ( 1) C 4 - C 5 / 52. RY*( 2) C 3 1.27 1.78 0.043 10. BD ( 1) C 4 - C 5 / 81. RY*( 1) C 6 1.31 2.39 0.050 10. BD ( 1) C 4 - C 5 / 82. RY*( 2) C 6 1.01 1.88 0.039 10. BD ( 1) C 4 - C 5 / 93. RY*( 2) N 8 1.41 2.44 0.053 10. BD ( 1) C 4 - C 5 /125. BD*( 1) C 3 - C 4 2.81 1.77 0.063 10. BD ( 1) C 4 - C 5 /127. BD*( 1) C 3 - H 12 2.62 1.64 0.059 10. BD ( 1) C 4 - C 5 /129. BD*( 1) C 4 - H 11 1.44 1.68 0.044 10. BD ( 1) C 4 - C 5 /130. BD*( 1) C 5 - C 6 3.50 1.75 0.070 10. BD ( 1) C 4 - C 5 /131. BD*( 1) C 5 - N 8 1.79 1.70 0.049 10. BD ( 1) C 4 - C 5 /132. BD*( 1) C 6 - H 7 2.32 1.68 0.056 10. BD ( 1) C 4 - C 5 /134. BD*( 1) N 8 - H 10 2.57 1.70 0.059 11. BD ( 1) C 4 - H 11 / 51. RY*( 1) C 3 1.58 2.14 0.052 11. BD ( 1) C 4 - H 11 / 71. RY*( 1) C 5 2.03 2.04 0.058 11. BD ( 1) C 4 - H 11 /123. BD*( 1) C 2 - C 3 4.61 1.53 0.075 11. BD ( 1) C 4 - H 11 /125. BD*( 1) C 3 - C 4 1.51 1.55 0.043 11. BD ( 1) C 4 - H 11 /128. BD*( 1) C 4 - C 5 1.25 1.53 0.039 11. BD ( 1) C 4 - H 11 /130. BD*( 1) C 5 - C 6 5.01 1.53 0.078 11. BD ( 1) C 4 - H 11 /131. BD*( 1) C 5 - N 8 0.51 1.48 0.024 12. BD ( 1) C 5 - C 6 / 31. RY*( 1) C 1 1.27 2.37 0.049 12. BD ( 1) C 5 - C 6 / 32. RY*( 2) C 1 2.27 1.78 0.057 12. BD ( 1) C 5 - C 6 / 61. RY*( 1) C 4 1.20 2.39 0.048 12. BD ( 1) C 5 - C 6 / 62. RY*( 2) C 4 1.14 1.87 0.041 12. BD ( 1) C 5 - C 6 / 93. RY*( 2) N 8 1.44 2.44 0.053 12. BD ( 1) C 5 - C 6 /120. BD*( 1) C 1 - C 6 2.77 1.77 0.063 12. BD ( 1) C 5 - C 6 /122. BD*( 1) C 1 - H 16 2.55 1.66 0.058 12. BD ( 1) C 5 - C 6 /128. BD*( 1) C 4 - C 5 3.51 1.74 0.070 12. BD ( 1) C 5 - C 6 /129. BD*( 1) C 4 - H 11 2.36 1.68 0.056 12. BD ( 1) C 5 - C 6 /131. BD*( 1) C 5 - N 8 1.82 1.70 0.050 12. BD ( 1) C 5 - C 6 /132. BD*( 1) C 6 - H 7 1.42 1.68 0.044 12. BD ( 1) C 5 - C 6 /133. BD*( 1) N 8 - H 9 2.59 1.70 0.059 13. BD ( 1) C 5 - N 8 / 61. RY*( 1) C 4 0.99 2.53 0.045 13. BD ( 1) C 5 - N 8 / 81. RY*( 1) C 6 1.03 2.52 0.045 13. BD ( 1) C 5 - N 8 /120. BD*( 1) C 1 - C 6 1.66 1.91 0.050 13. BD ( 1) C 5 - N 8 /125. BD*( 1) C 3 - C 4 1.69 1.91 0.051 13. BD ( 1) C 5 - N 8 /128. BD*( 1) C 4 - C 5 2.13 1.88 0.057 13. BD ( 1) C 5 - N 8 /130. BD*( 1) C 5 - C 6 2.15 1.88 0.057 14. BD ( 1) C 6 - H 7 / 31. RY*( 1) C 1 1.57 2.15 0.052 14. BD ( 1) C 6 - H 7 / 71. RY*( 1) C 5 2.00 2.04 0.057 14. BD ( 1) C 6 - H 7 /119. BD*( 1) C 1 - C 2 4.55 1.54 0.075 14. BD ( 1) C 6 - H 7 /120. BD*( 1) C 1 - C 6 1.54 1.55 0.044 14. BD ( 1) C 6 - H 7 /128. BD*( 1) C 4 - C 5 5.09 1.52 0.079 14. BD ( 1) C 6 - H 7 /130. BD*( 1) C 5 - C 6 1.24 1.52 0.039 14. BD ( 1) C 6 - H 7 /131. BD*( 1) C 5 - N 8 0.51 1.48 0.025 15. BD ( 1) N 8 - H 9 / 71. RY*( 1) C 5 0.52 2.17 0.030 15. BD ( 1) N 8 - H 9 / 72. RY*( 2) C 5 1.59 2.11 0.052 15. BD ( 1) N 8 - H 9 / 74. RY*( 4) C 5 0.60 2.41 0.034 15. BD ( 1) N 8 - H 9 /130. BD*( 1) C 5 - C 6 5.59 1.66 0.086 16. BD ( 1) N 8 - H 10 / 71. RY*( 1) C 5 0.59 2.17 0.032 16. BD ( 1) N 8 - H 10 / 72. RY*( 2) C 5 1.50 2.11 0.050 16. BD ( 1) N 8 - H 10 / 74. RY*( 4) C 5 0.58 2.41 0.034 16. BD ( 1) N 8 - H 10 /128. BD*( 1) C 4 - C 5 5.62 1.66 0.086 17. BD ( 1) O 13 - H 14 / 27. LP ( 1) C 2 1.95 0.93 0.063 17. BD ( 1) O 13 - H 14 / 42. RY*( 2) C 2 0.67 2.29 0.035 17. BD ( 1) O 13 - H 14 / 43. RY*( 3) C 2 0.92 1.97 0.038 17. BD ( 1) O 13 - H 14 /119. BD*( 1) C 1 - C 2 0.94 1.95 0.038 18. BD ( 1) O 13 - H 15 / 27. LP ( 1) C 2 1.95 0.93 0.063 18. BD ( 1) O 13 - H 15 / 42. RY*( 2) C 2 0.72 2.29 0.036 18. BD ( 1) O 13 - H 15 / 43. RY*( 3) C 2 0.88 1.97 0.037 18. BD ( 1) O 13 - H 15 /119. BD*( 1) C 1 - C 2 0.96 1.95 0.039 19. CR ( 1) C 1 / 42. RY*( 2) C 2 2.55 12.29 0.158 19. CR ( 1) C 1 / 82. RY*( 2) C 6 1.31 12.07 0.112 19. CR ( 1) C 1 / 85. RY*( 5) C 6 0.71 12.57 0.084 19. CR ( 1) C 1 /118. RY*( 1) H 16 0.63 11.81 0.077 19. CR ( 1) C 1 /120. BD*( 1) C 1 - C 6 0.53 11.97 0.071 19. CR ( 1) C 1 /123. BD*( 1) C 2 - C 3 1.59 11.94 0.124 19. CR ( 1) C 1 /124. BD*( 1) C 2 - O 13 1.07 11.50 0.100 19. CR ( 1) C 1 /130. BD*( 1) C 5 - C 6 0.90 11.94 0.093 19. CR ( 1) C 1 /132. BD*( 1) C 6 - H 7 0.64 11.87 0.078 20. CR ( 1) C 2 / 32. RY*( 2) C 1 2.03 12.06 0.140 20. CR ( 1) C 2 / 51. RY*( 1) C 3 0.54 12.63 0.074 20. CR ( 1) C 2 / 52. RY*( 2) C 3 1.64 12.05 0.126 20. CR ( 1) C 2 /119. BD*( 1) C 1 - C 2 1.08 12.03 0.102 20. CR ( 1) C 2 /120. BD*( 1) C 1 - C 6 0.53 12.05 0.071 20. CR ( 1) C 2 /122. BD*( 1) C 1 - H 16 0.84 11.94 0.090 20. CR ( 1) C 2 /123. BD*( 1) C 2 - C 3 1.02 12.03 0.099 20. CR ( 1) C 2 /124. BD*( 1) C 2 - O 13 4.16 11.58 0.198 20. CR ( 1) C 2 /125. BD*( 1) C 3 - C 4 0.51 12.04 0.070 20. CR ( 1) C 2 /127. BD*( 1) C 3 - H 12 0.91 11.92 0.093 21. CR ( 1) C 3 / 41. RY*( 1) C 2 1.25 12.55 0.112 21. CR ( 1) C 3 / 42. RY*( 2) C 2 1.61 12.29 0.126 21. CR ( 1) C 3 / 62. RY*( 2) C 4 1.40 12.07 0.116 21. CR ( 1) C 3 / 65. RY*( 5) C 4 0.71 12.55 0.084 21. CR ( 1) C 3 /105. RY*( 1) H 12 0.60 11.81 0.075 21. CR ( 1) C 3 /119. BD*( 1) C 1 - C 2 1.48 11.96 0.119 21. CR ( 1) C 3 /124. BD*( 1) C 2 - O 13 1.18 11.51 0.105 21. CR ( 1) C 3 /125. BD*( 1) C 3 - C 4 0.55 11.97 0.073 21. CR ( 1) C 3 /128. BD*( 1) C 4 - C 5 0.89 11.94 0.092 21. CR ( 1) C 3 /129. BD*( 1) C 4 - H 11 0.63 11.88 0.078 22. CR ( 1) C 4 / 52. RY*( 2) C 3 1.62 11.95 0.124 22. CR ( 1) C 4 / 55. RY*( 5) C 3 0.71 12.42 0.084 22. CR ( 1) C 4 / 71. RY*( 1) C 5 0.55 12.43 0.074 22. CR ( 1) C 4 / 72. RY*( 2) C 5 2.02 12.36 0.141 22. CR ( 1) C 4 /104. RY*( 1) H 11 0.58 11.82 0.074 22. CR ( 1) C 4 /123. BD*( 1) C 2 - C 3 0.85 11.92 0.090 22. CR ( 1) C 4 /127. BD*( 1) C 3 - H 12 0.80 11.81 0.087 22. CR ( 1) C 4 /130. BD*( 1) C 5 - C 6 1.00 11.92 0.098 22. CR ( 1) C 4 /131. BD*( 1) C 5 - N 8 0.87 11.87 0.091 23. CR ( 1) C 5 / 62. RY*( 2) C 4 1.68 12.09 0.127 23. CR ( 1) C 5 / 82. RY*( 2) C 6 1.73 12.11 0.129 23. CR ( 1) C 5 / 94. RY*( 3) N 8 0.70 12.49 0.084 23. CR ( 1) C 5 /120. BD*( 1) C 1 - C 6 0.73 12.00 0.084 23. CR ( 1) C 5 /125. BD*( 1) C 3 - C 4 0.73 11.99 0.084 23. CR ( 1) C 5 /129. BD*( 1) C 4 - H 11 0.64 11.90 0.078 23. CR ( 1) C 5 /132. BD*( 1) C 6 - H 7 0.63 11.91 0.078 23. CR ( 1) C 5 /133. BD*( 1) N 8 - H 9 0.69 11.92 0.081 23. CR ( 1) C 5 /134. BD*( 1) N 8 - H 10 0.68 11.92 0.081 24. CR ( 1) C 6 / 32. RY*( 2) C 1 1.51 11.95 0.120 24. CR ( 1) C 6 / 35. RY*( 5) C 1 0.58 12.42 0.076 24. CR ( 1) C 6 / 71. RY*( 1) C 5 0.63 12.42 0.079 24. CR ( 1) C 6 / 72. RY*( 2) C 5 1.93 12.36 0.138 24. CR ( 1) C 6 / 91. RY*( 1) H 7 0.58 11.82 0.074 24. CR ( 1) C 6 /119. BD*( 1) C 1 - C 2 0.82 11.92 0.089 24. CR ( 1) C 6 /122. BD*( 1) C 1 - H 16 0.79 11.83 0.086 24. CR ( 1) C 6 /128. BD*( 1) C 4 - C 5 1.00 11.91 0.098 24. CR ( 1) C 6 /131. BD*( 1) C 5 - N 8 0.88 11.87 0.091 25. CR ( 1) N 8 / 71. RY*( 1) C 5 2.74 16.73 0.191 25. CR ( 1) N 8 / 74. RY*( 4) C 5 0.95 16.97 0.113 25. CR ( 1) N 8 /128. BD*( 1) C 4 - C 5 0.81 16.22 0.103 25. CR ( 1) N 8 /130. BD*( 1) C 5 - C 6 0.81 16.22 0.103 26. CR ( 1) O 13 / 41. RY*( 1) C 2 0.87 22.03 0.124 27. LP ( 1) C 2 / 28. LP*( 1) C 5 1.34 0.15 0.013 27. LP ( 1) C 2 / 33. RY*( 3) C 1 4.52 1.79 0.101 27. LP ( 1) C 2 / 43. RY*( 3) C 2 1.89 1.04 0.050 27. LP ( 1) C 2 / 47. RY*( 7) C 2 0.52 2.34 0.039 27. LP ( 1) C 2 / 53. RY*( 3) C 3 4.33 1.80 0.099 27. LP ( 1) C 2 /107. RY*( 2) O 13 1.08 2.40 0.057 27. LP ( 1) C 2 /121. BD*( 2) C 1 - C 6 101.86 0.36 0.193 27. LP ( 1) C 2 /126. BD*( 2) C 3 - C 4 106.06 0.35 0.193 27. LP ( 1) C 2 /135. BD*( 1) O 13 - H 14 2.71 0.77 0.051 27. LP ( 1) C 2 /136. BD*( 1) O 13 - H 15 2.72 0.77 0.051 28. LP*( 1) C 5 / 63. RY*( 3) C 4 0.71 1.05 0.038 28. LP*( 1) C 5 / 64. RY*( 4) C 4 1.70 2.10 0.082 28. LP*( 1) C 5 / 74. RY*( 4) C 5 0.64 1.60 0.044 28. LP*( 1) C 5 / 77. RY*( 7) C 5 2.13 1.16 0.068 28. LP*( 1) C 5 / 83. RY*( 3) C 6 0.82 1.04 0.040 28. LP*( 1) C 5 / 84. RY*( 4) C 6 1.64 2.12 0.081 28. LP*( 1) C 5 / 92. RY*( 1) N 8 4.55 1.08 0.096 28. LP*( 1) C 5 /121. BD*( 2) C 1 - C 6 88.99 0.20 0.159 28. LP*( 1) C 5 /126. BD*( 2) C 3 - C 4 96.19 0.20 0.161 28. LP*( 1) C 5 /133. BD*( 1) N 8 - H 9 0.54 0.81 0.029 28. LP*( 1) C 5 /134. BD*( 1) N 8 - H 10 0.53 0.81 0.028 29. LP ( 1) N 8 / 28. LP*( 1) C 5 90.49 0.36 0.199 29. LP ( 1) N 8 / 73. RY*( 3) C 5 3.89 2.49 0.092 29. LP ( 1) N 8 /126. BD*( 2) C 3 - C 4 0.50 0.56 0.016 30. LP ( 1) O 13 / 45. RY*( 5) C 2 0.66 2.94 0.039 30. LP ( 1) O 13 /119. BD*( 1) C 1 - C 2 1.55 1.64 0.045 30. LP ( 1) O 13 /123. BD*( 1) C 2 - C 3 4.44 1.63 0.076 121. BD*( 2) C 1 - C 6 / 34. RY*( 4) C 1 3.01 1.29 0.143 121. BD*( 2) C 1 - C 6 / 83. RY*( 3) C 6 3.69 0.84 0.128 126. BD*( 2) C 3 - C 4 / 54. RY*( 4) C 3 3.16 1.28 0.143 126. BD*( 2) C 3 - C 4 / 63. RY*( 3) C 4 3.84 0.86 0.129 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C6H8NO) 1. BD ( 1) C 1 - C 2 1.97924 -1.12200 123(g),120(g),132(v),82(v) 52(v),127(v),122(g),81(v) 106(v),136(v),135(v),51(v) 2. BD ( 1) C 1 - C 6 1.97130 -1.07340 124(v),131(v),119(g),130(g) 72(v),41(v),122(g),132(g) 42(v),71(v) 3. BD ( 2) C 1 - C 6 1.70224 -0.46694 27(v),28(v),43(v),77(v) 44(v),121(g),75(v),84(g) 4. BD ( 1) C 1 - H 16 1.97948 -0.87216 123(v),130(v),120(g),41(v) 124(v),81(v),119(g) 5. BD ( 1) C 2 - C 3 1.98170 -1.12895 119(g),125(g),129(v),62(v) 32(v),122(v),127(g),61(v) 31(v),106(v) 6. BD ( 1) C 2 - O 13 1.99695 -1.33442 120(v),125(v) 7. BD ( 1) C 3 - C 4 1.97074 -1.07673 124(v),123(g),131(v),42(v) 128(g),72(v),127(g),129(g) 71(v) 8. BD ( 2) C 3 - C 4 1.71770 -0.47495 27(v),28(v),43(v),77(v) 126(g),75(v),44(v) 9. BD ( 1) C 3 - H 12 1.98018 -0.88330 119(v),128(v),125(g),41(v) 61(v),124(v),123(g) 10. BD ( 1) C 4 - C 5 1.97708 -1.06387 130(g),125(g),127(v),134(v) 132(v),51(v),131(g),129(g) 93(v),81(v),52(v),82(v) 11. BD ( 1) C 4 - H 11 1.98153 -0.84442 130(v),123(v),71(v),51(v) 125(g),128(g),131(v) 12. BD ( 1) C 5 - C 6 1.97710 -1.06260 128(g),120(g),133(v),122(v) 129(v),32(v),131(g),93(v) 132(g),31(v),61(v),62(v) 13. BD ( 1) C 5 - N 8 1.99249 -1.20113 130(g),128(g),125(v),120(v) 81(v),61(v) 14. BD ( 1) C 6 - H 7 1.98151 -0.84138 128(v),119(v),71(v),31(v) 120(g),130(g),131(v) 15. BD ( 1) N 8 - H 9 1.99005 -0.97873 130(v),72(v),28(v),74(v) 71(v) 16. BD ( 1) N 8 - H 10 1.99004 -0.97846 128(v),72(v),28(v),71(v) 74(v) 17. BD ( 1) O 13 - H 14 1.99465 -1.25773 27(v),119(v),43(v),42(v) 18. BD ( 1) O 13 - H 15 1.99466 -1.25822 27(v),119(v),43(v),42(v) 19. CR ( 1) C 1 1.99894 -11.25548 42(v),123(v),82(v),124(v) 130(v),85(v),132(v),118(v) 120(g) 20. CR ( 1) C 2 1.99846 -11.33704 124(g),32(v),52(v),119(g) 123(g),127(v),122(v),51(v) 120(v),125(v) 21. CR ( 1) C 3 1.99893 -11.26176 42(v),119(v),62(v),41(v) 124(v),128(v),65(v),129(v) 105(v),125(g) 22. CR ( 1) C 4 1.99905 -11.23327 72(v),52(v),130(v),131(v) 123(v),127(v),55(v),104(v) 71(v) 23. CR ( 1) C 5 1.99900 -11.28839 82(v),62(v),125(v),120(v) 94(v),133(v),134(v),129(v) 132(v),130(g) 24. CR ( 1) C 6 1.99905 -11.23041 72(v),32(v),128(v),131(v) 119(v),122(v),71(v),35(v) 91(v) 25. CR ( 1) N 8 1.99946 -15.53965 71(v),74(v),128(v),130(v) 26. CR ( 1) O 13 1.99980 -20.74146 41(v) 27. LP ( 1) C 2 1.26521 -0.32590 126(v),121(v),33(v),53(v) 136(v),135(v),43(g),107(v) 28(r),47(g) 28. LP*( 1) C 5 0.84773 -0.17248 126(v),121(v),92(v),77(g) 64(v),84(v),83(v),63(v) 74(g),27(r),133(v),134(v) 29. LP ( 1) N 8 1.83308 -0.53396 28(v),73(v) 30. LP ( 1) O 13 1.99241 -0.94476 123(v),119(v),45(v) 31. RY*( 1) C 1 0.00480 1.30424 32. RY*( 2) C 1 0.00414 0.72150 33. RY*( 3) C 1 0.00210 1.45942 34. RY*( 4) C 1 0.00047 1.31871 35. RY*( 5) C 1 0.00032 1.18982 36. RY*( 6) C 1 0.00010 2.55699 37. RY*( 7) C 1 0.00001 4.29191 38. RY*( 8) C 1 0.00002 2.46290 39. RY*( 9) C 1 0.00002 2.48188 40. RY*( 10) C 1 0.00000 1.92251 41. RY*( 1) C 2 0.00527 1.29110 42. RY*( 2) C 2 0.00438 1.03270 43. RY*( 3) C 2 0.00229 0.71412 44. RY*( 4) C 2 0.00109 2.04944 45. RY*( 5) C 2 0.00062 1.99963 46. RY*( 6) C 2 0.00046 2.12378 47. RY*( 7) C 2 0.00024 2.01507 48. RY*( 8) C 2 0.00015 2.12906 49. RY*( 9) C 2 0.00002 3.88341 50. RY*( 10) C 2 0.00001 2.48232 51. RY*( 1) C 3 0.00441 1.29438 52. RY*( 2) C 3 0.00394 0.71464 53. RY*( 3) C 3 0.00215 1.47182 54. RY*( 4) C 3 0.00054 1.29912 55. RY*( 5) C 3 0.00030 1.18717 56. RY*( 6) C 3 0.00008 2.55464 57. RY*( 7) C 3 0.00002 4.26755 58. RY*( 8) C 3 0.00003 2.41360 59. RY*( 9) C 3 0.00001 2.53491 60. RY*( 10) C 3 0.00000 1.91764 61. RY*( 1) C 4 0.00575 1.32433 62. RY*( 2) C 4 0.00376 0.80577 63. RY*( 3) C 4 0.00107 0.87954 64. RY*( 4) C 4 0.00044 1.92899 65. RY*( 5) C 4 0.00026 1.28469 66. RY*( 6) C 4 0.00006 2.51748 67. RY*( 7) C 4 0.00002 1.95081 68. RY*( 8) C 4 0.00001 4.25471 69. RY*( 9) C 4 0.00001 2.47826 70. RY*( 10) C 4 0.00001 2.48573 71. RY*( 1) C 5 0.00593 1.19376 72. RY*( 2) C 5 0.00571 1.13047 73. RY*( 3) C 5 0.00311 1.95915 74. RY*( 4) C 5 0.00081 1.42727 75. RY*( 5) C 5 0.00071 2.05381 76. RY*( 6) C 5 0.00033 2.56160 77. RY*( 7) C 5 0.00024 0.98485 78. RY*( 8) C 5 0.00009 2.46247 79. RY*( 9) C 5 0.00003 3.84905 80. RY*( 10) C 5 0.00001 2.51137 81. RY*( 1) C 6 0.00562 1.32334 82. RY*( 2) C 6 0.00365 0.81824 83. RY*( 3) C 6 0.00096 0.86831 84. RY*( 4) C 6 0.00044 1.94740 85. RY*( 5) C 6 0.00023 1.31570 86. RY*( 6) C 6 0.00007 2.47236 87. RY*( 7) C 6 0.00002 1.96191 88. RY*( 8) C 6 0.00001 4.27106 89. RY*( 9) C 6 0.00001 2.47472 90. RY*( 10) C 6 0.00001 2.49365 91. RY*( 1) H 7 0.00052 0.59269 92. RY*( 1) N 8 0.00293 0.90581 93. RY*( 2) N 8 0.00289 1.38112 94. RY*( 3) N 8 0.00025 1.20522 95. RY*( 4) N 8 0.00005 1.41728 96. RY*( 5) N 8 0.00001 2.32077 97. RY*( 6) N 8 0.00001 2.40255 98. RY*( 7) N 8 0.00000 2.03848 99. RY*( 8) N 8 0.00001 2.07519 100. RY*( 9) N 8 0.00000 2.47255 101. RY*( 10) N 8 0.00000 4.02365 102. RY*( 1) H 9 0.00080 0.60543 103. RY*( 1) H 10 0.00080 0.60612 104. RY*( 1) H 11 0.00053 0.58928 105. RY*( 1) H 12 0.00048 0.54529 106. RY*( 1) O 13 0.00219 1.06008 107. RY*( 2) O 13 0.00069 2.07051 108. RY*( 3) O 13 0.00027 1.60154 109. RY*( 4) O 13 0.00003 1.30345 110. RY*( 5) O 13 0.00003 1.29092 111. RY*( 6) O 13 0.00001 1.96747 112. RY*( 7) O 13 0.00000 3.83078 113. RY*( 8) O 13 0.00001 2.03043 114. RY*( 9) O 13 0.00001 2.37713 115. RY*( 10) O 13 0.00000 2.18447 116. RY*( 1) H 14 0.00072 0.48931 117. RY*( 1) H 15 0.00073 0.48861 118. RY*( 1) H 16 0.00046 0.55505 119. BD*( 1) C 1 - C 2 0.01889 0.69369 120. BD*( 1) C 1 - C 6 0.01020 0.71108 121. BD*( 2) C 1 - C 6 0.30049 0.03229 28(v),27(v),83(g),34(g) 122. BD*( 1) C 1 - H 16 0.00835 0.60023 123. BD*( 1) C 2 - C 3 0.02005 0.68830 124. BD*( 1) C 2 - O 13 0.03772 0.24473 125. BD*( 1) C 3 - C 4 0.01065 0.70400 126. BD*( 2) C 3 - C 4 0.31273 0.02345 28(v),27(v),63(g),54(g) 127. BD*( 1) C 3 - H 12 0.00882 0.57924 128. BD*( 1) C 4 - C 5 0.01927 0.68209 129. BD*( 1) C 4 - H 11 0.00861 0.61428 130. BD*( 1) C 5 - C 6 0.01928 0.68353 131. BD*( 1) C 5 - N 8 0.01294 0.63467 132. BD*( 1) C 6 - H 7 0.00870 0.61737 133. BD*( 1) N 8 - H 9 0.00496 0.63477 134. BD*( 1) N 8 - H 10 0.00494 0.63520 135. BD*( 1) O 13 - H 14 0.00586 0.43987 136. BD*( 1) O 13 - H 15 0.00591 0.43971 ------------------------------- Total Lewis 56.24203 ( 96.9690%) Valence non-Lewis 1.66610 ( 2.8726%) Rydberg non-Lewis 0.09187 ( 0.1584%) ------------------------------- Total unit 1 58.00000 (100.0000%) Charge unit 1 1.00000 1\1\GINC-COMPUTE-0-2\SP\RMP2-FC\6-31G(d)\C6H8N1O1(1+)\ZDANOVSKAIA\01-J un-2018\0\\#N MP2/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connecti vity\\O-protonated 4-aminophenol\\1,1\C\C,1,1.382359868\C,2,1.38402020 5,1,125.5634374\C,3,1.391710267,2,116.6394019,1,0.95196475,0\C,4,1.412 46473,3,121.0965999,2,-0.98149847,0\C,1,1.391077832,2,116.6582402,3,-1 .02165434,0\H,6,1.086961123,1,119.0687344,2,-179.6162321,0\N,5,1.36807 0994,6,120.5294995,1,-177.1816117,0\H,8,1.01188502,5,118.6895067,6,-16 5.1982656,0\H,8,1.011937614,5,118.6122433,6,-18.71921953,0\H,4,1.08695 6846,5,119.8524924,6,-179.4264091,0\H,3,1.087497023,4,120.5435777,5,17 9.7724778,0\O,2,1.495566348,1,115.346982,6,179.9242961,0\H,13,0.986898 033,2,113.0966578,1,-117.267846,0\H,13,0.986886441,2,113.2025278,1,117 .6138948,0\H,1,1.085733338,2,121.7843961,3,179.854841,0\\Version=EM64L -G09RevD.01\State=1-A\HF=-360.8889419\MP2=-361.9856326\RMSD=3.480e-09\ PG=C01 [X(C6H8N1O1)]\\@ THE ONLY EXISTING THINGS ARE ATOMS AND EMPTY SPACE; ALL ELSE IS MERE OPINION. -- DEMOCRITUS OF ABDERA D. 370 B.C. EXPERIMENTS ARE THE ONLY MEANS OF KNOWLEDGE AT OUR DISPOSAL THE REST IS POETRY, IMAGINATION. -- MAX PLANCK Job cpu time: 0 days 0 hours 1 minutes 50.6 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jun 1 16:50:37 2018.