Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/265148/Gau-19457.inp" -scrdir="/scratch/webmo-13362/265148/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 19458. 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; ------------- 4-aminophenol ------------- Symbolic Z-matrix: Charge = 0 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 1 B14 2 A13 3 D12 0 Variables: B1 1.39659 B2 1.39592 B3 1.396 B4 1.39978 B5 1.39201 B6 1.08883 B7 1.41175 B8 1.01575 B9 1.01574 B10 1.08876 B11 1.08961 B12 1.37858 B13 0.97295 B14 1.08651 A1 119.58989 A2 120.12162 A3 120.8235 A4 120.03094 A5 119.44534 A6 120.60111 A7 112.46742 A8 112.40845 A9 119.71379 A10 119.59961 A11 117.20324 A12 108.15031 A13 118.93293 D1 -1.06861 D2 1.55925 D3 1.05115 D4 179.54849 D5 176.48305 D6 154.69276 D7 31.15678 D8 179.16627 D9 -179.52349 D10 -179.81496 D11 179.45737 D12 179.99065 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 1.396590 3 6 0 1.213869 0.000000 2.085881 4 6 0 2.419205 -0.022519 1.381987 5 6 0 2.432696 -0.012632 -0.017690 6 6 0 1.204934 -0.022108 -0.696654 7 1 0 1.193685 -0.029375 -1.785401 8 7 0 3.648170 -0.109698 -0.729199 9 1 0 4.426925 0.304600 -0.225574 10 1 0 3.590603 0.308816 -1.652918 11 1 0 3.359553 -0.029221 1.930703 12 1 0 1.226800 -0.000352 3.175414 13 8 0 -1.225953 0.018533 2.026804 14 1 0 -1.073031 0.007465 2.987598 15 1 0 -0.950899 -0.000155 -0.525638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396590 0.000000 3 C 2.413375 1.395923 0.000000 4 C 2.786206 2.419353 1.395997 0.000000 5 C 2.432793 2.813958 2.431195 1.399777 0.000000 6 C 1.392007 2.415373 2.782637 2.407322 1.403025 7 H 2.147884 3.398649 3.871446 3.396216 2.158756 8 N 3.721950 4.223761 3.723242 2.444394 1.411752 9 H 4.443121 4.724602 3.969802 2.592720 2.029976 10 H 3.964837 4.720942 4.441041 3.269954 2.029297 11 H 3.874927 3.401871 2.151486 1.088756 2.157678 12 H 3.404158 2.160845 1.089610 2.153764 3.413246 13 O 2.368806 1.378577 2.440608 3.701979 4.191258 14 H 3.174460 1.919052 2.458265 3.843774 4.617606 15 H 1.086510 2.144568 3.392087 3.872613 3.421532 6 7 8 9 10 6 C 0.000000 7 H 1.088829 0.000000 8 N 2.445022 2.673295 0.000000 9 H 3.272595 3.605335 1.015746 0.000000 10 H 2.591402 2.424281 1.015738 1.654317 0.000000 11 H 3.397857 4.301210 2.676725 2.429042 3.606936 12 H 3.872191 4.961010 4.595758 4.679798 5.384787 13 O 3.650766 4.515513 5.600810 6.091804 6.068264 14 H 4.331711 5.284021 6.009830 6.376698 6.585946 15 H 2.162718 2.487388 4.604875 5.394804 4.689506 11 12 13 14 15 11 H 0.000000 12 H 2.469569 0.000000 13 O 4.586761 2.708443 0.000000 14 H 4.556992 2.307501 0.972951 0.000000 15 H 4.961295 4.294201 2.567287 3.515367 0.000000 Stoichiometry C6H7NO Framework group C1[X(C6H7NO)] Deg. of freedom 39 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 0.704784 -1.216889 0.002937 2 6 0 1.416175 -0.015067 -0.000361 3 6 0 0.722715 1.196419 0.003563 4 6 0 -0.673173 1.204673 -0.011781 5 6 0 -1.397695 0.007064 0.001473 6 6 0 -0.687069 -1.202609 -0.012015 7 1 0 -1.232009 -2.145247 -0.016762 8 7 0 -2.806570 0.013952 -0.088352 9 1 0 -3.218046 0.843903 0.328313 10 1 0 -3.225402 -0.810393 0.332074 11 1 0 -1.202900 2.155864 -0.015478 12 1 0 1.266569 2.140593 0.000697 13 8 0 2.792254 -0.097227 0.011077 14 1 0 3.150010 0.807474 -0.001561 15 1 0 1.255311 -2.153593 -0.000326 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5649875 1.4724370 1.1660731 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 **** There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 134 symmetry adapted basis functions of A symmetry. 134 basis functions, 252 primitive gaussians, 134 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8615820163 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 134 RedAO= T EigKep= 4.35D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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) = -360.578960098 A.U. after 14 cycles NFock= 14 Conv=0.91D-08 -V/T= 2.0025 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: 9 134 NBasis= 134 NAE= 29 NBE= 29 NFC= 8 NFV= 0 NROrb= 126 NOA= 21 NOB= 21 NVA= 105 NVB= 105 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= 12 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 = 0.5237583759D-01 E2= -0.1486420023D+00 alpha-beta T2 = 0.2716808602D+00 E2= -0.8049469037D+00 beta-beta T2 = 0.5237583759D-01 E2= -0.1486420023D+00 ANorm= 0.1173214616D+01 E2 = -0.1102230908D+01 EUMP2 = -0.36168119100621D+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) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.58531 -15.56371 -11.28940 -11.26968 -11.23674 Alpha occ. eigenvalues -- -11.23320 -11.23221 -11.22994 -1.38598 -1.21400 Alpha occ. eigenvalues -- -1.11878 -1.01394 -0.97371 -0.84474 -0.80776 Alpha occ. eigenvalues -- -0.72305 -0.69037 -0.67194 -0.62618 -0.60017 Alpha occ. eigenvalues -- -0.58441 -0.57594 -0.55847 -0.53648 -0.51147 Alpha occ. eigenvalues -- -0.48719 -0.42819 -0.33781 -0.27669 Alpha virt. eigenvalues -- 0.13820 0.17578 0.22024 0.22759 0.25295 Alpha virt. eigenvalues -- 0.27311 0.31790 0.32311 0.35043 0.38053 Alpha virt. eigenvalues -- 0.42273 0.45748 0.52033 0.52717 0.54117 Alpha virt. eigenvalues -- 0.54625 0.71440 0.72474 0.73935 0.75293 Alpha virt. eigenvalues -- 0.77552 0.80568 0.83014 0.83737 0.83947 Alpha virt. eigenvalues -- 0.84075 0.87082 0.90057 0.91038 0.93061 Alpha virt. eigenvalues -- 0.97905 1.00562 1.02109 1.06322 1.10401 Alpha virt. eigenvalues -- 1.10645 1.11850 1.15975 1.16983 1.17255 Alpha virt. eigenvalues -- 1.18972 1.19586 1.21608 1.24781 1.25053 Alpha virt. eigenvalues -- 1.26318 1.29436 1.32533 1.41806 1.43787 Alpha virt. eigenvalues -- 1.44163 1.50602 1.51366 1.57626 1.62188 Alpha virt. eigenvalues -- 1.67365 1.71395 1.72684 1.74443 1.79438 Alpha virt. eigenvalues -- 1.79860 1.94788 2.03726 2.06259 2.07782 Alpha virt. eigenvalues -- 2.13996 2.15285 2.20362 2.21129 2.26086 Alpha virt. eigenvalues -- 2.28020 2.30703 2.32686 2.39012 2.41273 Alpha virt. eigenvalues -- 2.45158 2.48501 2.50547 2.58686 2.60459 Alpha virt. eigenvalues -- 2.63787 2.73859 2.76077 2.79582 2.80564 Alpha virt. eigenvalues -- 2.85043 2.93489 2.93823 2.99439 3.02099 Alpha virt. eigenvalues -- 3.09391 3.17354 3.22866 3.25860 3.31105 Alpha virt. eigenvalues -- 3.51136 3.80086 4.25801 4.36839 4.51641 Alpha virt. eigenvalues -- 4.54147 4.62761 4.75623 4.85876 5.17996 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -20.58531 -15.56371 -11.28940 -11.26968 -11.23674 1 1 C 1S -0.00001 0.00000 0.00952 0.00015 -0.00194 2 2S 0.00000 0.00001 -0.00019 0.00007 -0.00011 3 2PX 0.00002 0.00003 0.00001 0.00004 0.00000 4 2PY 0.00001 -0.00002 -0.00012 -0.00001 -0.00002 5 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 6 3S 0.00080 -0.00091 0.00967 -0.00416 -0.00190 7 3PX -0.00010 0.00030 -0.00239 0.00134 0.00071 8 3PY 0.00019 -0.00028 0.00525 -0.00205 -0.00076 9 3PZ 0.00000 0.00002 -0.00002 0.00005 0.00002 10 4XX -0.00005 0.00000 -0.00044 0.00010 0.00006 11 4YY -0.00002 -0.00001 -0.00027 0.00004 0.00015 12 4ZZ -0.00003 -0.00001 -0.00024 0.00003 0.00001 13 4XY -0.00003 0.00001 -0.00013 -0.00003 0.00003 14 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 16 2 C 1S -0.00001 -0.00001 0.99572 0.00050 -0.01120 17 2S 0.00033 -0.00004 0.02730 -0.00024 -0.00053 18 2PX 0.00033 0.00001 0.00096 0.00003 0.00009 19 2PY -0.00006 0.00000 0.00000 0.00000 -0.00013 20 2PZ 0.00000 0.00000 0.00003 0.00000 0.00000 21 3S 0.00017 0.00052 -0.01593 0.00369 0.00605 22 3PX -0.00018 -0.00049 0.00933 -0.00252 -0.00231 23 3PY 0.00095 0.00003 -0.00066 0.00015 0.00165 24 3PZ 0.00000 -0.00001 -0.00003 -0.00001 -0.00001 25 4XX -0.00005 -0.00002 -0.00086 -0.00006 -0.00034 26 4YY 0.00000 0.00000 -0.00134 -0.00001 -0.00050 27 4ZZ -0.00007 -0.00002 -0.00213 -0.00010 -0.00012 28 4XY -0.00002 0.00000 -0.00008 0.00000 0.00007 29 4XZ 0.00000 0.00000 0.00002 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00001 0.00000 0.01077 0.00018 0.98171 32 2S 0.00009 0.00001 -0.00017 0.00008 0.02744 33 2PX -0.00004 0.00003 0.00001 0.00004 -0.00002 34 2PY 0.00002 0.00002 0.00016 0.00001 -0.00022 35 2PZ 0.00000 0.00000 0.00000 -0.00001 -0.00001 36 3S -0.00099 -0.00093 0.01031 -0.00428 -0.01427 37 3PX -0.00011 0.00029 -0.00212 0.00125 0.00092 38 3PY 0.00041 0.00028 -0.00560 0.00211 0.00253 39 3PZ 0.00000 0.00002 -0.00002 0.00005 0.00005 40 4XX -0.00008 0.00000 -0.00043 0.00010 -0.00166 41 4YY -0.00001 -0.00001 -0.00032 0.00004 -0.00176 42 4ZZ 0.00000 -0.00001 -0.00024 0.00003 -0.00231 43 4XY 0.00005 -0.00001 0.00014 0.00003 -0.00015 44 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 46 4 C 1S -0.00001 -0.00001 0.00006 0.01549 0.16519 47 2S -0.00004 -0.00007 0.00010 0.00006 0.00434 48 2PX 0.00002 0.00001 -0.00008 0.00002 -0.00016 49 2PY 0.00001 0.00000 0.00003 0.00015 0.00001 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00035 0.00120 -0.00578 0.00825 0.00411 52 3PX 0.00009 0.00072 -0.00173 0.00101 0.00184 53 3PY -0.00025 -0.00083 0.00264 -0.00428 -0.00140 54 3PZ 0.00000 -0.00005 -0.00007 0.00000 0.00001 55 4XX 0.00003 -0.00005 0.00010 -0.00041 -0.00075 56 4YY -0.00001 0.00005 0.00003 -0.00036 -0.00057 57 4ZZ -0.00001 -0.00005 0.00002 -0.00022 -0.00053 58 4XY 0.00001 -0.00004 -0.00003 -0.00012 -0.00003 59 4XZ 0.00000 0.00000 0.00000 0.00001 -0.00001 60 4YZ 0.00000 0.00001 0.00001 0.00001 0.00000 61 5 C 1S 0.00000 0.00002 -0.00061 0.99551 -0.00275 62 2S 0.00001 0.00035 -0.00031 0.02740 -0.00009 63 2PX 0.00000 -0.00012 -0.00008 -0.00036 -0.00003 64 2PY -0.00001 0.00000 0.00000 0.00000 -0.00001 65 2PZ 0.00000 -0.00002 0.00000 -0.00010 0.00000 66 3S -0.00012 0.00060 0.00422 -0.01551 -0.00161 67 3PX -0.00007 -0.00279 0.00360 -0.00627 -0.00077 68 3PY -0.00012 0.00001 0.00008 0.00000 -0.00037 69 3PZ 0.00000 0.00017 0.00002 0.00016 0.00005 70 4XX 0.00000 -0.00017 -0.00007 -0.00130 0.00002 71 4YY -0.00001 -0.00005 0.00001 -0.00147 0.00000 72 4ZZ 0.00000 -0.00006 -0.00011 -0.00222 0.00001 73 4XY -0.00001 0.00000 0.00000 0.00000 0.00003 74 4XZ 0.00000 -0.00001 -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 0.00006 0.01468 -0.00271 77 2S 0.00004 -0.00007 0.00009 0.00004 -0.00020 78 2PX 0.00000 0.00001 -0.00007 0.00002 -0.00002 79 2PY 0.00000 0.00000 -0.00003 -0.00014 -0.00003 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00038 0.00120 -0.00576 0.00825 0.00144 82 3PX -0.00015 0.00073 -0.00188 0.00112 0.00072 83 3PY -0.00010 0.00081 -0.00242 0.00420 0.00066 84 3PZ 0.00000 -0.00005 -0.00007 0.00000 -0.00001 85 4XX 0.00000 -0.00005 0.00011 -0.00041 0.00000 86 4YY 0.00001 0.00005 0.00003 -0.00037 0.00001 87 4ZZ 0.00001 -0.00005 0.00002 -0.00022 -0.00004 88 4XY -0.00001 0.00004 0.00003 0.00012 -0.00001 89 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 90 4YZ 0.00000 -0.00001 -0.00001 -0.00001 0.00000 91 7 H 1S 0.00000 0.00004 -0.00007 0.00004 0.00003 92 2S -0.00003 0.00030 -0.00053 0.00095 0.00024 93 8 N 1S 0.00000 0.99502 -0.00003 -0.00016 -0.00001 94 2S 0.00000 0.02512 -0.00012 0.00051 -0.00004 95 2PX 0.00000 0.00040 0.00001 -0.00008 -0.00001 96 2PY 0.00000 0.00000 0.00000 0.00000 -0.00001 97 2PZ 0.00000 0.00123 0.00000 0.00002 0.00001 98 3S -0.00003 -0.00378 0.00150 -0.00176 0.00004 99 3PX -0.00001 -0.00116 0.00052 -0.00111 0.00012 100 3PY 0.00005 0.00000 -0.00002 0.00001 0.00016 101 3PZ 0.00000 -0.00093 0.00009 -0.00026 -0.00003 102 4XX 0.00000 -0.00344 -0.00002 -0.00072 0.00001 103 4YY 0.00000 -0.00339 -0.00005 0.00002 -0.00001 104 4ZZ 0.00000 -0.00320 -0.00005 0.00022 -0.00003 105 4XY 0.00000 0.00000 0.00000 0.00001 0.00003 106 4XZ 0.00000 0.00002 0.00001 -0.00007 0.00000 107 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 108 9 H 1S -0.00001 0.00032 -0.00003 0.00008 -0.00003 109 2S -0.00001 0.00047 0.00003 0.00000 0.00002 110 10 H 1S 0.00001 0.00032 -0.00003 0.00008 0.00001 111 2S 0.00000 0.00047 0.00002 0.00000 0.00005 112 11 H 1S 0.00001 0.00004 -0.00008 0.00005 -0.00004 113 2S 0.00007 0.00030 -0.00057 0.00096 0.00058 114 12 H 1S -0.00001 0.00000 0.00011 -0.00007 -0.00022 115 2S -0.00002 -0.00004 0.00151 -0.00046 0.00134 116 13 O 1S 0.99465 -0.00001 0.00005 -0.00003 -0.00001 117 2S 0.02117 -0.00004 0.00124 -0.00014 -0.00011 118 2PX -0.00071 0.00000 -0.00022 0.00001 0.00002 119 2PY 0.00113 0.00000 0.00001 0.00000 -0.00001 120 2PZ -0.00002 0.00000 -0.00001 0.00000 0.00000 121 3S 0.00402 0.00027 -0.00551 0.00097 0.00039 122 3PX 0.00026 -0.00008 0.00271 -0.00023 -0.00011 123 3PY -0.00070 0.00001 -0.00014 0.00000 -0.00011 124 3PZ 0.00001 0.00000 0.00005 -0.00001 0.00000 125 4XX -0.00416 -0.00002 -0.00056 -0.00007 0.00005 126 4YY -0.00411 -0.00003 0.00063 -0.00008 0.00000 127 4ZZ -0.00389 -0.00003 0.00084 -0.00008 -0.00008 128 4XY -0.00003 0.00000 0.00002 0.00000 -0.00003 129 4XZ 0.00000 0.00000 -0.00002 0.00000 0.00000 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 14 H 1S 0.00045 -0.00001 0.00019 -0.00001 -0.00001 132 2S -0.00023 0.00001 -0.00025 0.00006 0.00005 133 15 H 1S 0.00003 0.00000 0.00013 -0.00008 -0.00003 134 2S -0.00005 -0.00004 0.00145 -0.00046 -0.00012 6 7 8 9 10 O O O O O Eigenvalues -- -11.23320 -11.23221 -11.22994 -1.38598 -1.21400 1 1 C 1S -0.00465 0.27113 0.95798 -0.01641 -0.02369 2 2S -0.00025 0.00730 0.02692 0.03180 0.04515 3 2PX 0.00002 0.00015 -0.00017 0.01576 -0.01814 4 2PY -0.00003 0.00004 0.00033 0.01751 0.01245 5 2PZ 0.00000 0.00000 -0.00001 0.00000 -0.00013 6 3S 0.00228 0.00245 -0.01681 0.00208 0.03398 7 3PX -0.00100 -0.00167 0.00192 0.02055 -0.00517 8 3PY 0.00110 0.00111 -0.00339 -0.00520 -0.00083 9 3PZ 0.00000 0.00001 0.00005 0.00022 -0.00044 10 4XX -0.00001 -0.00091 -0.00136 0.00242 0.00288 11 4YY -0.00003 -0.00075 -0.00159 0.00227 0.00074 12 4ZZ -0.00005 -0.00079 -0.00221 -0.00134 -0.00208 13 4XY -0.00001 -0.00001 0.00015 0.00384 -0.00038 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00005 15 4YZ 0.00000 0.00000 0.00001 0.00003 -0.00002 16 2 C 1S 0.00192 -0.00278 -0.00973 -0.07754 -0.01525 17 2S 0.00010 -0.00013 -0.00048 0.14361 0.03068 18 2PX -0.00001 0.00003 0.00008 0.10256 -0.02414 19 2PY 0.00003 0.00003 0.00013 -0.00129 0.00024 20 2PZ 0.00001 0.00000 0.00000 0.00091 0.00000 21 3S -0.00389 -0.00089 0.00724 0.03785 0.01777 22 3PX 0.00165 0.00047 -0.00279 -0.04058 -0.00155 23 3PY -0.00090 0.00025 -0.00158 0.00471 0.00086 24 3PZ -0.00003 -0.00003 0.00000 -0.00029 0.00027 25 4XX 0.00014 -0.00003 -0.00038 0.02412 -0.00073 26 4YY 0.00017 -0.00007 -0.00053 -0.00776 0.00248 27 4ZZ 0.00005 -0.00001 -0.00014 -0.01131 -0.00119 28 4XY -0.00006 0.00003 -0.00008 -0.00038 -0.00002 29 4XZ 0.00000 0.00000 0.00000 0.00029 -0.00003 30 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 31 3 C 1S -0.16579 0.00114 0.00079 -0.01698 -0.02407 32 2S -0.00492 -0.00010 0.00002 0.03328 0.04590 33 2PX 0.00020 0.00002 0.00000 0.01578 -0.01853 34 2PY 0.00008 0.00003 0.00000 -0.01772 -0.01198 35 2PZ 0.00001 0.00000 0.00000 -0.00001 -0.00015 36 3S 0.00935 0.00117 -0.00277 -0.00696 0.03360 37 3PX -0.00232 -0.00069 0.00091 0.02444 -0.00515 38 3PY -0.00237 -0.00060 0.00123 0.00643 0.00171 39 3PZ -0.00001 0.00001 0.00002 0.00022 -0.00044 40 4XX -0.00026 -0.00001 0.00005 0.00221 0.00298 41 4YY 0.00001 0.00002 0.00015 0.00252 0.00074 42 4ZZ 0.00023 -0.00005 0.00003 -0.00130 -0.00210 43 4XY 0.00009 -0.00001 -0.00003 -0.00388 0.00032 44 4XZ -0.00001 0.00000 0.00000 -0.00002 0.00006 45 4YZ 0.00000 0.00000 0.00000 -0.00002 0.00002 46 4 C 1S 0.98168 0.01157 0.00177 -0.00358 -0.05033 47 2S 0.02750 0.00026 -0.00005 0.00673 0.09585 48 2PX 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0.29720 17 2S 0.99420 -0.04450 1.68439 -1.32664 18 2PX -0.09686 -0.00619 -0.00650 -0.06266 19 2PY 0.00060 -0.19427 -0.00411 -0.00259 20 2PZ -0.00131 -0.00006 -0.00127 0.00560 21 3S 0.15179 -0.05480 1.20103 -3.86060 22 3PX -2.18209 -0.17977 -2.03212 3.09421 23 3PY 0.00381 0.40076 0.09081 -0.13211 24 3PZ -0.00867 -0.00069 -0.00914 -0.00460 25 4XX -0.81490 0.02645 -1.41609 1.28695 26 4YY -0.50276 0.03705 -1.31252 1.38843 27 4ZZ -0.68793 0.01858 -1.06980 0.96563 28 4XY 0.01271 0.13068 0.03631 -0.02538 29 4XZ -0.00341 -0.00011 -0.00332 0.00439 30 4YZ 0.00000 -0.00240 0.00009 0.00001 31 3 C 1S -0.19763 0.23084 0.08060 -0.20737 32 2S 1.32203 -1.32834 -0.39433 0.91052 33 2PX 0.12608 -0.15450 0.11414 0.05246 34 2PY -0.00139 -0.06083 -0.14687 0.16825 35 2PZ 0.00082 -0.00205 0.00032 0.00435 36 3S -0.32532 -1.73401 -1.17888 4.38424 37 3PX 0.60506 0.25324 0.37768 -1.16617 38 3PY 0.59856 0.37990 0.63639 -1.83446 39 3PZ 0.00747 0.00434 0.00493 -0.01795 40 4XX -0.92160 1.10490 0.26141 -0.98581 41 4YY 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123 3PY 0.00000 0.00000 -0.00001 -0.00024 -0.00016 124 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 4XX 0.00000 0.00000 0.00000 0.00000 -0.00002 126 4YY 0.00000 0.00000 0.00000 0.00000 0.00004 127 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 128 4XY 0.00000 0.00000 0.00000 0.00000 -0.00005 129 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00048 132 2S 0.00000 0.00000 -0.00001 0.00061 0.00304 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00001 0.00000 -0.00010 116 117 118 119 120 116 13 O 1S 2.07760 117 2S -0.04231 0.50476 118 2PX 0.00000 0.00000 0.54026 119 2PY 0.00000 0.00000 0.00000 0.61936 120 2PZ 0.00000 0.00000 0.00000 0.00000 0.81295 121 3S -0.03856 0.41240 0.00000 0.00000 0.00000 122 3PX 0.00000 0.00000 0.18453 0.00000 0.00000 123 3PY 0.00000 0.00000 0.00000 0.21372 0.00000 124 3PZ 0.00000 0.00000 0.00000 0.00000 0.31742 125 4XX -0.00044 0.00554 0.00000 0.00000 0.00000 126 4YY -0.00045 0.00622 0.00000 0.00000 0.00000 127 4ZZ -0.00029 0.00118 0.00000 0.00000 0.00000 128 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 14 H 1S -0.00107 0.01748 0.01040 0.07253 0.00001 132 2S 0.00078 -0.01038 0.00262 0.01730 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00005 -0.00042 0.00038 0.00000 121 122 123 124 125 121 3S 0.59520 122 3PX 0.00000 0.25433 123 3PY 0.00000 0.00000 0.29442 124 3PZ 0.00000 0.00000 0.00000 0.49827 125 4XX 0.00780 0.00000 0.00000 0.00000 0.00210 126 4YY 0.00342 0.00000 0.00000 0.00000 -0.00046 127 4ZZ 0.00323 0.00000 0.00000 0.00000 -0.00011 128 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 14 H 1S 0.01482 0.01037 0.10179 0.00002 -0.00160 132 2S -0.03350 0.00416 0.03871 0.00001 -0.00187 133 15 H 1S -0.00009 -0.00022 -0.00010 0.00000 0.00000 134 2S 0.00055 -0.00241 0.00220 0.00000 -0.00007 126 127 128 129 130 126 4YY 0.00551 127 4ZZ -0.00027 0.00059 128 4XY 0.00000 0.00000 0.00191 129 4XZ 0.00000 0.00000 0.00000 0.00079 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00137 131 14 H 1S 0.01543 -0.00078 0.00124 0.00000 0.00001 132 2S 0.00557 -0.00081 0.00009 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S -0.00001 0.00002 0.00000 0.00000 0.00000 131 132 133 134 131 14 H 1S 0.17965 132 2S 0.04609 0.03663 133 15 H 1S 0.00000 0.00000 0.20553 134 2S -0.00001 -0.00015 0.08200 0.08767 Gross orbital populations: 1 1 1 C 1S 1.99661 2 2S 0.66671 3 2PX 0.74375 4 2PY 0.72534 5 2PZ 0.53670 6 3S 0.48598 7 3PX 0.23555 8 3PY 0.29590 9 3PZ 0.48195 10 4XX 0.02289 11 4YY 0.02641 12 4ZZ -0.01841 13 4XY 0.01709 14 4XZ 0.00676 15 4YZ 0.00415 16 2 C 1S 1.99677 17 2S 0.67126 18 2PX 0.60035 19 2PY 0.78142 20 2PZ 0.54889 21 3S 0.37662 22 3PX 0.02690 23 3PY 0.12508 24 3PZ 0.40957 25 4XX 0.02933 26 4YY 0.02362 27 4ZZ -0.01988 28 4XY 0.02304 29 4XZ 0.01674 30 4YZ 0.00763 31 3 C 1S 1.99659 32 2S 0.66262 33 2PX 0.73868 34 2PY 0.71511 35 2PZ 0.55297 36 3S 0.47482 37 3PX 0.27786 38 3PY 0.28061 39 3PZ 0.50807 40 4XX 0.02282 41 4YY 0.02670 42 4ZZ -0.01847 43 4XY 0.01710 44 4XZ 0.00686 45 4YZ 0.00426 46 4 C 1S 1.99659 47 2S 0.66291 48 2PX 0.73433 49 2PY 0.71838 50 2PZ 0.55098 51 3S 0.47714 52 3PX 0.23819 53 3PY 0.29817 54 3PZ 0.49714 55 4XX 0.02284 56 4YY 0.02729 57 4ZZ -0.01836 58 4XY 0.01658 59 4XZ 0.00663 60 4YZ 0.00388 61 5 C 1S 1.99665 62 2S 0.67625 63 2PX 0.67099 64 2PY 0.76678 65 2PZ 0.52723 66 3S 0.37229 67 3PX 0.08871 68 3PY 0.16117 69 3PZ 0.41029 70 4XX 0.02872 71 4YY 0.02279 72 4ZZ -0.01961 73 4XY 0.01903 74 4XZ 0.01521 75 4YZ 0.00721 76 6 C 1S 1.99660 77 2S 0.66383 78 2PX 0.73903 79 2PY 0.71765 80 2PZ 0.54577 81 3S 0.47904 82 3PX 0.24251 83 3PY 0.29273 84 3PZ 0.49559 85 4XX 0.02310 86 4YY 0.02680 87 4ZZ -0.01841 88 4XY 0.01701 89 4XZ 0.00653 90 4YZ 0.00386 91 7 H 1S 0.52330 92 2S 0.27737 93 8 N 1S 1.99554 94 2S 0.75444 95 2PX 0.74800 96 2PY 0.75584 97 2PZ 0.97088 98 3S 0.88178 99 3PX 0.43000 100 3PY 0.48146 101 3PZ 0.78971 102 4XX 0.01916 103 4YY 0.03006 104 4ZZ -0.00883 105 4XY 0.00842 106 4XZ 0.00702 107 4YZ 0.01186 108 9 H 1S 0.49817 109 2S 0.15068 110 10 H 1S 0.49802 111 2S 0.15017 112 11 H 1S 0.52320 113 2S 0.27854 114 12 H 1S 0.52333 115 2S 0.28326 116 13 O 1S 1.99534 117 2S 0.89778 118 2PX 0.83562 119 2PY 0.92324 120 2PZ 1.13300 121 3S 0.94913 122 3PX 0.55091 123 3PY 0.63100 124 3PZ 0.78511 125 4XX 0.02434 126 4YY 0.03138 127 4ZZ 0.00141 128 4XY 0.00660 129 4XZ 0.00371 130 4YZ 0.00146 131 14 H 1S 0.45548 132 2S 0.09366 133 15 H 1S 0.51979 134 2S 0.26030 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.922693 0.577630 -0.057265 -0.031077 -0.041413 0.543802 2 C 0.577630 4.431935 0.555641 -0.038204 -0.023874 -0.045892 3 C -0.057265 0.555641 5.032812 0.506092 -0.041714 -0.032083 4 C -0.031077 -0.038204 0.506092 4.965918 0.578512 -0.045152 5 C -0.041413 -0.023874 -0.041714 0.578512 4.542966 0.565231 6 C 0.543802 -0.045892 -0.032083 -0.045152 0.565231 4.954178 7 H -0.024467 0.001926 0.000172 0.002862 -0.034399 0.377313 8 N 0.002139 0.000399 0.002597 -0.062314 0.290584 -0.061379 9 H -0.000090 -0.000004 0.000064 -0.005814 -0.031813 0.004113 10 H 0.000059 -0.000002 -0.000098 0.004086 -0.031651 -0.005766 11 H 0.000260 0.001036 -0.023264 0.375677 -0.032011 0.002730 12 H 0.002623 -0.034586 0.374389 -0.022135 0.001490 0.000287 13 O -0.046962 0.250214 -0.054500 0.003739 0.000064 0.002151 14 H 0.004434 -0.031553 0.000144 0.000502 -0.000012 -0.000151 15 H 0.374998 -0.027313 0.003615 -0.000013 0.001762 -0.027743 7 8 9 10 11 12 1 C -0.024467 0.002139 -0.000090 0.000059 0.000260 0.002623 2 C 0.001926 0.000399 -0.000004 -0.000002 0.001036 -0.034586 3 C 0.000172 0.002597 0.000064 -0.000098 -0.023264 0.374389 4 C 0.002862 -0.062314 -0.005814 0.004086 0.375677 -0.022135 5 C -0.034399 0.290584 -0.031813 -0.031651 -0.032011 0.001490 6 C 0.377313 -0.061379 0.004113 -0.005766 0.002730 0.000287 7 H 0.478663 -0.002019 -0.000079 0.002802 -0.000117 0.000009 8 N -0.002019 7.045451 0.331149 0.330845 -0.001981 -0.000073 9 H -0.000079 0.331149 0.372778 -0.024260 0.002804 -0.000004 10 H 0.002802 0.330845 -0.024260 0.372255 -0.000077 0.000002 11 H -0.000117 -0.001981 0.002804 -0.000077 0.478467 -0.001749 12 H 0.000009 -0.000073 -0.000004 0.000002 -0.001749 0.484666 13 O -0.000041 0.000000 0.000000 0.000000 -0.000034 -0.002359 14 H 0.000003 0.000000 0.000000 0.000000 -0.000007 0.004141 15 H -0.001966 -0.000062 0.000002 -0.000004 0.000009 -0.000106 13 14 15 1 C -0.046962 0.004434 0.374998 2 C 0.250214 -0.031553 -0.027313 3 C -0.054500 0.000144 0.003615 4 C 0.003739 0.000502 -0.000013 5 C 0.000064 -0.000012 0.001762 6 C 0.002151 -0.000151 -0.027743 7 H -0.000041 0.000003 -0.001966 8 N 0.000000 0.000000 -0.000062 9 H 0.000000 0.000000 0.000002 10 H 0.000000 0.000000 -0.000004 11 H -0.000034 -0.000007 0.000009 12 H -0.002359 0.004141 -0.000106 13 O 8.354555 0.263331 -0.000125 14 H 0.263331 0.308460 -0.000152 15 H -0.000125 -0.000152 0.457187 Mulliken charges: 1 1 C -0.227365 2 C 0.382644 3 C -0.266603 4 C -0.232680 5 C 0.256277 6 C -0.231641 7 H 0.199337 8 N -0.875335 9 H 0.351155 10 H 0.351809 11 H 0.198257 12 H 0.193406 13 O -0.770035 14 H 0.450861 15 H 0.219913 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007452 2 C 0.382644 3 C -0.073197 4 C -0.034423 5 C 0.256277 6 C -0.032304 8 N -0.172371 13 O -0.319174 Electronic spatial extent (au): = 975.7802 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0596 Y= 1.4450 Z= 1.3729 Tot= 2.2573 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3446 YY= -39.3959 ZZ= -51.7134 XY= 5.4368 XZ= -5.0256 YZ= 0.0131 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1400 YY= 5.0887 ZZ= -7.2288 XY= 5.4368 XZ= -5.0256 YZ= 0.0131 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.8964 YYY= 0.5335 ZZZ= 1.3043 XYY= 1.0572 XXY= 18.4351 XXZ= 16.2874 XZZ= 3.7339 YZZ= 0.0313 YYZ= 0.8256 XYZ= -0.0756 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -797.6272 YYYY= -276.8183 ZZZZ= -53.5602 XXXY= 62.1756 XXXZ= -56.9629 YYYX= 3.6414 YYYZ= 0.0509 ZZZX= -4.4210 ZZZY= 0.0049 XXYY= -153.6943 XXZZ= -166.8614 YYZZ= -66.5164 XXYZ= 0.1371 YYXZ= -3.3278 ZZXY= 0.7323 N-N= 3.438615820163D+02 E-N=-1.531357563130D+03 KE= 3.596914016898D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -20.585310 29.145596 2 O -15.563715 22.079496 3 O -11.289400 16.008006 4 O -11.269677 16.005536 5 O -11.236739 16.000371 6 O -11.233201 16.006009 7 O -11.232210 15.998965 8 O -11.229942 16.007367 9 O -1.385979 2.509366 10 O -1.214003 1.716041 11 O -1.118776 1.597645 12 O -1.013937 1.553543 13 O -0.973710 1.771797 14 O -0.844740 1.410986 15 O -0.807755 1.620592 16 O -0.723050 1.469539 17 O -0.690374 1.305439 18 O -0.671940 1.518946 19 O -0.626183 1.551204 20 O -0.600166 1.433101 21 O -0.584414 1.215268 22 O -0.575944 1.678254 23 O -0.558468 1.688880 24 O -0.536484 1.774992 25 O -0.511472 1.379581 26 O -0.487190 1.465504 27 O -0.428190 1.472156 28 O -0.337807 1.042284 29 O -0.276689 1.419240 30 V 0.138203 1.171771 31 V 0.175776 1.408636 32 V 0.220243 1.028711 33 V 0.227595 0.924444 34 V 0.252952 1.034484 35 V 0.273108 0.859939 36 V 0.317902 0.918968 37 V 0.323106 0.936923 38 V 0.350434 1.040474 39 V 0.380531 1.546063 40 V 0.422733 1.807233 41 V 0.457477 1.789479 42 V 0.520331 1.528581 43 V 0.527168 1.655046 44 V 0.541169 1.706242 45 V 0.546255 1.674651 46 V 0.714402 1.858738 47 V 0.724739 1.912310 48 V 0.739354 1.895390 49 V 0.752927 2.048542 50 V 0.775522 1.996628 51 V 0.805676 1.915343 52 V 0.830144 2.115407 53 V 0.837369 2.334017 54 V 0.839466 2.147396 55 V 0.840746 1.956192 56 V 0.870817 2.622497 57 V 0.900566 2.316217 58 V 0.910382 2.342329 59 V 0.930608 2.380461 60 V 0.979048 2.804408 61 V 1.005618 2.647917 62 V 1.021093 2.460072 63 V 1.063222 2.622880 64 V 1.104012 2.707794 65 V 1.106448 2.863461 66 V 1.118504 2.652887 67 V 1.159750 2.367276 68 V 1.169832 2.769499 69 V 1.172552 2.863165 70 V 1.189719 3.124937 71 V 1.195860 3.019526 72 V 1.216080 2.641961 73 V 1.247808 3.170192 74 V 1.250531 2.976561 75 V 1.263180 2.723284 76 V 1.294363 2.595578 77 V 1.325325 2.928826 78 V 1.418064 2.559447 79 V 1.437874 2.580787 80 V 1.441628 2.396057 81 V 1.506022 2.857765 82 V 1.513658 2.452114 83 V 1.576256 2.866112 84 V 1.621884 2.489136 85 V 1.673652 2.595180 86 V 1.713947 2.626456 87 V 1.726837 2.631045 88 V 1.744430 2.659766 89 V 1.794385 2.701154 90 V 1.798602 2.676715 91 V 1.947884 2.913438 92 V 2.037258 2.821581 93 V 2.062591 3.066915 94 V 2.077824 3.106265 95 V 2.139962 3.289767 96 V 2.152851 3.100592 97 V 2.203617 3.233798 98 V 2.211286 3.098829 99 V 2.260864 3.297626 100 V 2.280196 3.562689 101 V 2.307031 3.516116 102 V 2.326855 3.229922 103 V 2.390120 3.701828 104 V 2.412730 3.427692 105 V 2.451577 3.346100 106 V 2.485005 3.539583 107 V 2.505466 3.635373 108 V 2.586862 3.780169 109 V 2.604590 3.592489 110 V 2.637872 3.568988 111 V 2.738590 3.868657 112 V 2.760771 3.756706 113 V 2.795815 3.920076 114 V 2.805637 3.868664 115 V 2.850433 3.775439 116 V 2.934887 4.099082 117 V 2.938230 4.208389 118 V 2.994391 4.536518 119 V 3.020986 3.999022 120 V 3.093914 4.592020 121 V 3.173540 4.582098 122 V 3.228657 4.665540 123 V 3.258601 4.646650 124 V 3.311052 4.774399 125 V 3.511361 5.059710 126 V 3.800862 5.260625 127 V 4.258006 10.175961 128 V 4.368393 10.721460 129 V 4.516410 10.167532 130 V 4.541471 10.198530 131 V 4.627605 10.434855 132 V 4.756230 10.183349 133 V 4.858757 10.280344 134 V 5.179960 10.584394 Total kinetic energy from orbitals= 3.596914016898D+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: 4-aminophenol Storage needed: 54692 in NPA, 72466 in NBO ( 33553187 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99901 -11.07072 2 C 1 S Val( 2S) 0.95791 -0.15597 3 C 1 S Ryd( 3S) 0.00078 1.44418 4 C 1 S Ryd( 4S) 0.00003 4.39409 5 C 1 px Val( 2p) 1.09678 -0.01429 6 C 1 px Ryd( 3p) 0.00674 1.06465 7 C 1 py Val( 2p) 1.16320 -0.03417 8 C 1 py Ryd( 3p) 0.00614 1.27453 9 C 1 pz Val( 2p) 1.02133 -0.05395 10 C 1 pz Ryd( 3p) 0.00134 0.85793 11 C 1 dxy Ryd( 3d) 0.00142 2.73991 12 C 1 dxz Ryd( 3d) 0.00078 2.21953 13 C 1 dyz Ryd( 3d) 0.00074 2.14874 14 C 1 dx2y2 Ryd( 3d) 0.00109 2.74624 15 C 1 dz2 Ryd( 3d) 0.00074 2.63867 16 C 2 S Cor( 1S) 1.99871 -11.14347 17 C 2 S Val( 2S) 0.82761 -0.09349 18 C 2 S Ryd( 3S) 0.00136 1.32006 19 C 2 S Ryd( 4S) 0.00010 4.34228 20 C 2 px Val( 2p) 0.74893 0.06553 21 C 2 px Ryd( 3p) 0.00827 1.16797 22 C 2 py Val( 2p) 1.07655 -0.01072 23 C 2 py Ryd( 3p) 0.00567 1.12611 24 C 2 pz Val( 2p) 0.98496 -0.04687 25 C 2 pz Ryd( 3p) 0.00170 0.88107 26 C 2 dxy Ryd( 3d) 0.00189 2.81557 27 C 2 dxz Ryd( 3d) 0.00257 2.24845 28 C 2 dyz Ryd( 3d) 0.00080 2.22649 29 C 2 dx2y2 Ryd( 3d) 0.00259 2.76263 30 C 2 dz2 Ryd( 3d) 0.00081 2.67536 31 C 3 S Cor( 1S) 1.99900 -11.07773 32 C 3 S Val( 2S) 0.95589 -0.16314 33 C 3 S Ryd( 3S) 0.00068 1.48828 34 C 3 S Ryd( 4S) 0.00004 4.34598 35 C 3 px Val( 2p) 1.10498 -0.02977 36 C 3 px Ryd( 3p) 0.00630 1.04082 37 C 3 py Val( 2p) 1.15512 -0.03793 38 C 3 py Ryd( 3p) 0.00550 1.29150 39 C 3 pz Val( 2p) 1.05914 -0.07061 40 C 3 pz Ryd( 3p) 0.00129 0.85263 41 C 3 dxy Ryd( 3d) 0.00142 2.73460 42 C 3 dxz Ryd( 3d) 0.00077 2.20873 43 C 3 dyz Ryd( 3d) 0.00076 2.14540 44 C 3 dx2y2 Ryd( 3d) 0.00106 2.74152 45 C 3 dz2 Ryd( 3d) 0.00075 2.63572 46 C 4 S Cor( 1S) 1.99902 -11.07373 47 C 4 S Val( 2S) 0.94587 -0.15052 48 C 4 S Ryd( 3S) 0.00071 1.47324 49 C 4 S Ryd( 4S) 0.00003 4.35497 50 C 4 px Val( 2p) 1.09083 -0.01982 51 C 4 px Ryd( 3p) 0.00605 1.04972 52 C 4 py Val( 2p) 1.15541 -0.03032 53 C 4 py Ryd( 3p) 0.00603 1.28165 54 C 4 pz Val( 2p) 1.04980 -0.06422 55 C 4 pz Ryd( 3p) 0.00140 0.85778 56 C 4 dxy Ryd( 3d) 0.00137 2.72173 57 C 4 dxz Ryd( 3d) 0.00072 2.21553 58 C 4 dyz Ryd( 3d) 0.00067 2.14825 59 C 4 dx2y2 Ryd( 3d) 0.00113 2.74652 60 C 4 dz2 Ryd( 3d) 0.00073 2.62997 61 C 5 S Cor( 1S) 1.99894 -11.11342 62 C 5 S Val( 2S) 0.84060 -0.09161 63 C 5 S Ryd( 3S) 0.00101 1.19958 64 C 5 S Ryd( 4S) 0.00007 4.50427 65 C 5 px Val( 2p) 0.90239 0.03358 66 C 5 px Ryd( 3p) 0.00694 1.25279 67 C 5 py Val( 2p) 1.08804 -0.01975 68 C 5 py Ryd( 3p) 0.00501 1.12724 69 C 5 pz Val( 2p) 0.97283 -0.03790 70 C 5 pz Ryd( 3p) 0.00226 0.90364 71 C 5 dxy Ryd( 3d) 0.00144 2.80538 72 C 5 dxz Ryd( 3d) 0.00212 2.24654 73 C 5 dyz Ryd( 3d) 0.00075 2.22981 74 C 5 dx2y2 Ryd( 3d) 0.00192 2.76398 75 C 5 dz2 Ryd( 3d) 0.00075 2.64518 76 C 6 S Cor( 1S) 1.99903 -11.07264 77 C 6 S Val( 2S) 0.94832 -0.15014 78 C 6 S Ryd( 3S) 0.00065 1.50856 79 C 6 S Ryd( 4S) 0.00003 4.32671 80 C 6 px Val( 2p) 1.09793 -0.01989 81 C 6 px Ryd( 3p) 0.00600 1.05762 82 C 6 py Val( 2p) 1.15138 -0.02741 83 C 6 py Ryd( 3p) 0.00580 1.28042 84 C 6 pz Val( 2p) 1.04198 -0.06122 85 C 6 pz Ryd( 3p) 0.00126 0.86036 86 C 6 dxy Ryd( 3d) 0.00141 2.72508 87 C 6 dxz Ryd( 3d) 0.00076 2.21647 88 C 6 dyz Ryd( 3d) 0.00065 2.14977 89 C 6 dx2y2 Ryd( 3d) 0.00112 2.74875 90 C 6 dz2 Ryd( 3d) 0.00074 2.63417 91 H 7 S Val( 1S) 0.77134 0.18659 92 H 7 S Ryd( 2S) 0.00059 0.73000 93 N 8 S Cor( 1S) 1.99955 -15.39534 94 N 8 S Val( 2S) 1.38499 -0.68038 95 N 8 S Ryd( 3S) 0.00013 1.78265 96 N 8 S Ryd( 4S) 0.00002 4.13818 97 N 8 px Val( 2p) 1.30519 -0.20958 98 N 8 px Ryd( 3p) 0.00252 1.03016 99 N 8 py Val( 2p) 1.38574 -0.22062 100 N 8 py Ryd( 3p) 0.00246 1.22154 101 N 8 pz Val( 2p) 1.79512 -0.35172 102 N 8 pz Ryd( 3p) 0.00449 1.04022 103 N 8 dxy Ryd( 3d) 0.00047 2.51352 104 N 8 dxz Ryd( 3d) 0.00131 2.24695 105 N 8 dyz Ryd( 3d) 0.00216 2.50353 106 N 8 dx2y2 Ryd( 3d) 0.00125 2.67658 107 N 8 dz2 Ryd( 3d) 0.00106 2.34824 108 H 9 S Val( 1S) 0.60812 0.26608 109 H 9 S Ryd( 2S) 0.00098 0.76100 110 H 10 S Val( 1S) 0.60769 0.26659 111 H 10 S Ryd( 2S) 0.00098 0.76172 112 H 11 S Val( 1S) 0.77179 0.18378 113 H 11 S Ryd( 2S) 0.00058 0.72728 114 H 12 S Val( 1S) 0.77514 0.17209 115 H 12 S Ryd( 2S) 0.00059 0.73521 116 O 13 S Cor( 1S) 1.99978 -20.37720 117 O 13 S Val( 2S) 1.66161 -1.12948 118 O 13 S Ryd( 3S) 0.00023 2.38796 119 O 13 S Ryd( 4S) 0.00004 3.74442 120 O 13 px Val( 2p) 1.49460 -0.37015 121 O 13 px Ryd( 3p) 0.00155 1.39399 122 O 13 py Val( 2p) 1.66242 -0.41184 123 O 13 py Ryd( 3p) 0.00159 1.55087 124 O 13 pz Val( 2p) 1.92539 -0.48791 125 O 13 pz Ryd( 3p) 0.00218 1.24368 126 O 13 dxy Ryd( 3d) 0.00142 2.50820 127 O 13 dxz Ryd( 3d) 0.00092 2.27126 128 O 13 dyz Ryd( 3d) 0.00139 2.04290 129 O 13 dx2y2 Ryd( 3d) 0.00249 2.97104 130 O 13 dz2 Ryd( 3d) 0.00125 2.61100 131 H 14 S Val( 1S) 0.50634 0.29539 132 H 14 S Ryd( 2S) 0.00102 0.76957 133 H 15 S Val( 1S) 0.75574 0.20619 134 H 15 S Ryd( 2S) 0.00066 0.73425 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 5 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.25803 1.99901 4.23922 0.01980 6.25803 C 2 0.33750 1.99871 3.63804 0.02575 5.66250 C 3 -0.29269 1.99900 4.27512 0.01856 6.29269 C 4 -0.25978 1.99902 4.24191 0.01884 6.25978 C 5 0.17493 1.99894 3.80386 0.02226 5.82507 C 6 -0.25703 1.99903 4.23960 0.01840 6.25703 H 7 0.22807 0.00000 0.77134 0.00059 0.77193 N 8 -0.88645 1.99955 5.87104 0.01587 7.88645 H 9 0.39090 0.00000 0.60812 0.00098 0.60910 H 10 0.39133 0.00000 0.60769 0.00098 0.60867 H 11 0.22763 0.00000 0.77179 0.00058 0.77237 H 12 0.22427 0.00000 0.77514 0.00059 0.77573 O 13 -0.75688 1.99978 6.74403 0.01307 8.75688 H 14 0.49264 0.00000 0.50634 0.00102 0.50736 H 15 0.24360 0.00000 0.75574 0.00066 0.75640 ======================================================================= * Total * 0.00000 15.99303 41.84899 0.15798 58.00000 Natural Population -------------------------------------------------------- Core 15.99303 ( 99.9564% of 16) Valence 41.84899 ( 99.6405% of 42) Natural Minimal Basis 57.84202 ( 99.7276% of 58) Natural Rydberg Basis 0.15798 ( 0.2724% of 58) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.96)2p( 3.28)3p( 0.01) C 2 [core]2S( 0.83)2p( 2.81)3p( 0.02)3d( 0.01) C 3 [core]2S( 0.96)2p( 3.32)3p( 0.01) C 4 [core]2S( 0.95)2p( 3.30)3p( 0.01) C 5 [core]2S( 0.84)2p( 2.96)3p( 0.01)3d( 0.01) C 6 [core]2S( 0.95)2p( 3.29)3p( 0.01) H 7 1S( 0.77) N 8 [core]2S( 1.38)2p( 4.49)3p( 0.01)3d( 0.01) H 9 1S( 0.61) H 10 1S( 0.61) H 11 1S( 0.77) H 12 1S( 0.78) O 13 [core]2S( 1.66)2p( 5.08)3p( 0.01)3d( 0.01) H 14 1S( 0.51) H 15 1S( 0.76) 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 54.73239 3.26761 8 15 0 6 3 3 0.46 2(2) 1.90 54.73239 3.26761 8 15 0 6 3 3 0.46 3(1) 1.80 54.73239 3.26761 8 15 0 6 3 3 0.46 4(2) 1.80 54.73239 3.26761 8 15 0 6 3 3 0.46 5(1) 1.70 55.99446 2.00554 8 17 0 4 1 3 0.41 6(2) 1.70 55.99446 2.00554 8 17 0 4 1 3 0.41 7(1) 1.60 56.62730 1.37270 8 18 0 3 0 3 0.42 8(2) 1.60 56.55892 1.44108 8 18 0 3 0 3 0.46 9(3) 1.60 55.99446 2.00554 8 17 0 4 1 3 0.41 10(4) 1.60 56.62730 1.37270 8 18 0 3 0 3 0.42 11(5) 1.60 56.55892 1.44108 8 18 0 3 0 3 0.46 12(6) 1.60 55.99446 2.00554 8 17 0 4 1 3 0.41 13(7) 1.60 56.62730 1.37270 8 18 0 3 0 3 0.42 14(8) 1.60 56.55892 1.44108 8 18 0 3 0 3 0.46 15(9) 1.60 55.99446 2.00554 8 17 0 4 1 3 0.41 16(1) 1.50 55.13599 2.86401 8 17 0 4 1 5 1.37 17(2) 1.50 56.55892 1.44108 8 18 0 3 0 3 0.46 18(3) 1.50 56.62730 1.37270 8 18 0 3 0 3 0.42 19(4) 1.50 55.99446 2.00554 8 17 0 4 1 3 0.41 20(5) 1.50 55.13599 2.86401 8 17 0 4 1 5 1.37 21(6) 1.50 56.55892 1.44108 8 18 0 3 0 3 0.46 22(7) 1.50 56.62730 1.37270 8 18 0 3 0 3 0.42 23(8) 1.50 55.99446 2.00554 8 17 0 4 1 3 0.41 24(9) 1.50 55.13599 2.86401 8 17 0 4 1 5 1.37 25(1) 1.60 56.62730 1.37270 8 18 0 3 0 3 0.42 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 5 -------------------------------------------------------- Core 15.99304 ( 99.957% of 16) Valence Lewis 40.63426 ( 96.748% of 42) ================== ============================ Total Lewis 56.62730 ( 97.633% of 58) ----------------------------------------------------- Valence non-Lewis 1.27938 ( 2.206% of 58) Rydberg non-Lewis 0.09332 ( 0.161% of 58) ================== ============================ Total non-Lewis 1.37270 ( 2.367% of 58) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97671) BD ( 1) C 1 - C 2 ( 49.91%) 0.7065* C 1 s( 34.22%)p 1.92( 65.68%)d 0.00( 0.09%) 0.0000 0.5850 -0.0074 0.0018 0.4307 0.0405 0.6853 0.0037 0.0002 -0.0001 0.0227 0.0000 -0.0001 -0.0131 -0.0158 ( 50.09%) 0.7078* C 2 s( 36.95%)p 1.70( 62.96%)d 0.00( 0.09%) -0.0003 0.6079 0.0054 0.0023 -0.3696 0.0264 -0.7014 -0.0170 0.0023 0.0001 0.0222 -0.0002 -0.0003 -0.0156 -0.0125 2. (1.97755) BD ( 1) C 1 - C 6 ( 49.90%) 0.7064* C 1 s( 35.71%)p 1.80( 64.21%)d 0.00( 0.08%) -0.0002 0.5974 -0.0121 -0.0002 -0.8001 -0.0244 -0.0054 -0.0363 -0.0058 -0.0008 -0.0036 0.0004 0.0000 0.0245 -0.0152 ( 50.10%) 0.7078* C 6 s( 35.83%)p 1.79( 64.08%)d 0.00( 0.09%) -0.0001 0.5985 -0.0104 0.0003 0.7991 0.0233 -0.0173 -0.0354 0.0095 0.0001 0.0021 0.0010 0.0001 0.0249 -0.0151 3. (1.71630) BD ( 2) C 1 - C 6 ( 49.25%) 0.7018* C 1 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0040 0.0010 0.0004 -0.0042 0.0007 -0.0011 -0.0009 0.9993 -0.0228 0.0001 -0.0240 0.0171 0.0002 -0.0007 ( 50.75%) 0.7124* C 6 s( 0.01%)p 1.00( 99.91%)d 0.00( 0.08%) 0.0000 -0.0087 0.0021 0.0001 -0.0055 0.0017 -0.0085 0.0004 0.9993 -0.0217 0.0002 0.0233 0.0152 -0.0001 0.0019 4. (1.98193) BD ( 1) C 1 - H 15 ( 62.15%) 0.7884* C 1 s( 30.02%)p 2.33( 69.89%)d 0.00( 0.09%) 0.0003 -0.5477 -0.0155 0.0013 -0.4135 0.0106 0.7264 -0.0115 0.0012 -0.0001 0.0232 0.0001 -0.0003 0.0121 0.0161 ( 37.85%) 0.6152* H 15 s(100.00%) -1.0000 -0.0014 5. (1.98133) BD ( 1) C 2 - C 3 ( 49.76%) 0.7054* C 2 s( 37.89%)p 1.64( 62.03%)d 0.00( 0.09%) -0.0001 0.6155 0.0081 0.0015 -0.3373 0.0150 0.7113 0.0152 0.0015 0.0002 -0.0213 -0.0002 0.0003 -0.0166 -0.0126 ( 50.24%) 0.7088* C 3 s( 34.64%)p 1.88( 65.27%)d 0.00( 0.09%) -0.0001 0.5885 -0.0055 0.0023 0.4269 0.0390 -0.6847 -0.0025 -0.0004 -0.0001 -0.0229 -0.0001 0.0002 -0.0122 -0.0158 6. (1.67521) BD ( 2) C 2 - C 3 ( 47.16%) 0.6867* C 2 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 -0.0052 0.0000 -0.0005 -0.0036 0.0003 0.0006 0.0001 0.9990 -0.0313 -0.0001 -0.0264 0.0147 0.0004 0.0004 ( 52.84%) 0.7269* C 3 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0044 0.0005 0.0004 -0.0048 0.0007 0.0002 0.0003 0.9993 -0.0232 0.0001 -0.0008 -0.0278 0.0000 -0.0005 7. (1.99571) BD ( 1) C 2 - O 13 ( 32.55%) 0.5706* C 2 s( 24.93%)p 3.00( 74.73%)d 0.01( 0.34%) 0.0002 -0.4987 0.0241 0.0070 -0.8632 -0.0386 0.0218 0.0152 -0.0057 -0.0003 0.0035 -0.0009 0.0000 -0.0511 0.0278 ( 67.45%) 0.8213* O 13 s( 34.72%)p 1.88( 65.16%)d 0.00( 0.12%) 0.0000 -0.5892 -0.0037 -0.0023 0.8054 -0.0008 -0.0528 0.0045 0.0072 -0.0001 0.0169 -0.0007 0.0003 -0.0242 0.0186 8. (1.97682) BD ( 1) C 3 - C 4 ( 50.23%) 0.7088* C 3 s( 35.99%)p 1.78( 63.93%)d 0.00( 0.08%) -0.0002 0.5998 -0.0119 -0.0005 -0.7983 -0.0237 0.0163 0.0337 -0.0065 -0.0008 0.0025 0.0005 0.0000 0.0242 -0.0152 ( 49.77%) 0.7054* C 4 s( 35.56%)p 1.81( 64.36%)d 0.00( 0.09%) -0.0001 0.5962 -0.0119 -0.0002 0.8010 0.0251 0.0054 0.0355 0.0113 0.0001 -0.0028 0.0010 -0.0002 0.0248 -0.0153 9. (1.98240) BD ( 1) C 3 - H 12 ( 61.20%) 0.7823* C 3 s( 29.30%)p 2.41( 70.60%)d 0.00( 0.10%) -0.0003 0.5411 0.0143 -0.0017 0.4214 -0.0161 0.7267 -0.0068 -0.0005 0.0001 0.0237 -0.0002 -0.0003 -0.0126 -0.0164 ( 38.80%) 0.6229* H 12 s(100.00%) 1.0000 0.0011 10. (1.97665) BD ( 1) C 4 - C 5 ( 49.48%) 0.7034* C 4 s( 34.99%)p 1.86( 64.92%)d 0.00( 0.09%) 0.0000 0.5915 -0.0064 0.0018 -0.4346 -0.0348 -0.6775 -0.0032 0.0120 0.0002 0.0227 -0.0006 -0.0009 -0.0119 -0.0155 ( 50.52%) 0.7108* C 5 s( 35.72%)p 1.80( 64.19%)d 0.00( 0.09%) -0.0002 0.5976 0.0070 0.0014 0.3819 -0.0193 0.7039 0.0133 0.0018 -0.0011 0.0217 -0.0002 -0.0005 -0.0139 -0.0138 11. (1.65838) BD ( 2) C 4 - C 5 ( 52.95%) 0.7277* C 4 s( 0.01%)p99.99( 99.92%)d 5.71( 0.07%) -0.0001 -0.0105 0.0038 0.0006 -0.0064 0.0022 0.0124 0.0018 0.9992 -0.0217 0.0000 0.0022 -0.0265 0.0005 0.0018 ( 47.05%) 0.6859* C 5 s( 0.04%)p99.99( 99.88%)d 2.15( 0.08%) 0.0001 0.0170 0.0094 0.0002 -0.0259 0.0059 -0.0028 -0.0008 0.9986 -0.0308 -0.0001 0.0254 0.0129 -0.0004 0.0002 12. (1.98293) BD ( 1) C 4 - H 11 ( 61.37%) 0.7834* C 4 s( 29.39%)p 2.40( 70.52%)d 0.00( 0.10%) -0.0003 0.5419 0.0150 -0.0014 -0.4080 0.0135 0.7338 -0.0089 -0.0061 -0.0016 -0.0231 -0.0004 0.0006 -0.0138 -0.0163 ( 38.63%) 0.6215* H 11 s(100.00%) 1.0000 0.0011 13. (1.97669) BD ( 1) C 5 - C 6 ( 50.61%) 0.7114* C 5 s( 35.58%)p 1.81( 64.33%)d 0.00( 0.09%) -0.0002 0.5965 0.0073 0.0013 0.3736 -0.0197 -0.7094 -0.0129 -0.0025 -0.0009 -0.0215 -0.0004 0.0004 -0.0145 -0.0140 ( 49.39%) 0.7028* C 6 s( 34.79%)p 1.87( 65.12%)d 0.00( 0.09%) 0.0000 0.5898 -0.0070 0.0013 -0.4258 -0.0347 0.6846 0.0038 0.0087 0.0003 -0.0226 -0.0006 0.0009 -0.0125 -0.0156 14. (1.99264) BD ( 1) C 5 - N 8 ( 40.56%) 0.6369* C 5 s( 28.47%)p 2.51( 71.33%)d 0.01( 0.20%) -0.0001 0.5332 -0.0208 -0.0035 -0.8434 -0.0315 0.0046 0.0002 -0.0309 -0.0078 -0.0004 0.0020 -0.0002 0.0381 -0.0226 ( 59.44%) 0.7710* N 8 s( 35.07%)p 1.85( 64.82%)d 0.00( 0.10%) 0.0001 0.5922 -0.0015 0.0004 0.8042 0.0119 -0.0036 0.0000 0.0355 -0.0050 -0.0002 0.0159 -0.0001 0.0236 -0.0149 15. (1.98297) BD ( 1) C 6 - H 7 ( 61.40%) 0.7836* C 6 s( 29.31%)p 2.41( 70.59%)d 0.00( 0.10%) 0.0003 -0.5412 -0.0145 0.0012 0.4209 -0.0144 0.7269 -0.0079 0.0038 0.0017 -0.0237 0.0004 0.0005 0.0128 0.0164 ( 38.60%) 0.6213* H 7 s(100.00%) -1.0000 -0.0012 16. (1.99004) BD ( 1) N 8 - H 9 ( 69.61%) 0.8343* N 8 s( 24.72%)p 3.04( 75.16%)d 0.01( 0.12%) -0.0002 0.4971 0.0004 -0.0014 -0.3763 -0.0281 0.7090 0.0091 0.3264 -0.0052 -0.0112 -0.0118 0.0279 -0.0141 -0.0001 ( 30.39%) 0.5512* H 9 s(100.00%) 1.0000 -0.0021 17. (1.98997) BD ( 1) N 8 - H 10 ( 69.64%) 0.8345* N 8 s( 24.71%)p 3.04( 75.17%)d 0.01( 0.12%) -0.0002 0.4970 0.0004 -0.0014 -0.3827 -0.0282 -0.7038 -0.0089 0.3301 -0.0052 0.0114 -0.0121 -0.0279 -0.0138 0.0001 ( 30.36%) 0.5510* H 10 s(100.00%) 1.0000 -0.0021 18. (1.99011) BD ( 1) O 13 - H 14 ( 74.75%) 0.8646* O 13 s( 21.03%)p 3.75( 78.82%)d 0.01( 0.15%) -0.0002 0.4585 -0.0090 0.0008 0.3871 0.0317 0.7982 0.0014 -0.0110 0.0001 0.0077 -0.0001 -0.0010 -0.0330 -0.0190 ( 25.25%) 0.5025* H 14 s(100.00%) 1.0000 -0.0033 19. (1.99901) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99871) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99900) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99903) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99894) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99903) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99955) 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 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99978) CR ( 1) O 13 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.91744) LP ( 1) N 8 s( 15.43%)p 5.48( 84.50%)d 0.00( 0.06%) 0.0002 0.3928 0.0007 0.0022 -0.2501 0.0035 -0.0012 0.0001 -0.8840 0.0323 0.0000 -0.0149 0.0000 -0.0028 -0.0202 28. (1.98465) LP ( 1) O 13 s( 44.21%)p 1.26( 55.73%)d 0.00( 0.06%) -0.0001 0.6649 0.0025 -0.0019 0.4466 0.0000 -0.5981 0.0032 0.0061 0.0000 0.0207 -0.0003 0.0004 0.0058 0.0109 29. (1.92782) LP ( 2) O 13 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0052 0.0004 0.0002 -0.0043 0.0002 0.0128 -0.0002 0.9993 -0.0081 -0.0004 -0.0208 0.0267 -0.0002 -0.0009 30. (0.00555) RY*( 1) C 1 s( 0.30%)p99.99( 96.29%)d11.24( 3.41%) 0.0000 -0.0113 0.0428 0.0328 0.0062 0.6482 -0.0321 -0.7360 -0.0012 0.0000 0.1679 -0.0028 -0.0020 0.0758 0.0098 31. (0.00420) RY*( 2) C 1 s( 0.03%)p99.99( 99.40%)d23.09( 0.58%) 0.0000 -0.0060 0.0087 0.0117 0.0465 -0.7536 0.0211 -0.6507 -0.0001 -0.0114 0.0689 -0.0021 -0.0024 -0.0319 -0.0011 32. (0.00094) RY*( 3) C 1 s( 0.16%)p29.85( 4.79%)d99.99( 95.05%) 0.0000 0.0003 0.0400 0.0014 -0.0010 -0.0031 0.0006 0.0051 -0.0081 0.2186 0.0039 -0.8643 -0.4510 0.0012 -0.0073 33. (0.00066) RY*( 4) C 1 s( 0.12%)p99.99( 92.50%)d61.63( 7.38%) 0.0000 0.0005 0.0346 0.0007 -0.0009 -0.0083 0.0010 -0.0076 0.0205 0.9615 -0.0002 0.1167 0.2451 -0.0106 -0.0006 34. (0.00030) RY*( 5) C 1 s( 95.04%)p 0.00( 0.41%)d 0.05( 4.55%) 0.0000 0.0032 0.9704 0.0932 -0.0200 -0.0091 0.0147 0.0394 -0.0015 -0.0434 0.0410 0.0287 0.0111 -0.2063 -0.0179 35. (0.00010) RY*( 6) C 1 s( 3.43%)p 0.31( 1.05%)d27.85( 95.52%) 36. (0.00002) RY*( 7) C 1 s( 99.46%)p 0.00( 0.07%)d 0.00( 0.47%) 37. (0.00002) RY*( 8) C 1 s( 0.00%)p 1.00( 2.61%)d37.32( 97.39%) 38. (0.00001) RY*( 9) C 1 s( 1.43%)p 2.20( 3.14%)d66.70( 95.43%) 39. (0.00002) RY*(10) C 1 s( 0.08%)p 0.58( 0.05%)d99.99( 99.87%) 40. (0.00750) RY*( 1) C 2 s( 0.72%)p99.99( 98.33%)d 1.32( 0.95%) 0.0000 0.0405 0.0537 -0.0515 0.0184 -0.7953 -0.0223 0.5915 0.0001 -0.0076 -0.0563 -0.0026 -0.0012 0.0788 0.0091 41. (0.00421) RY*( 2) C 2 s( 3.92%)p23.06( 90.34%)d 1.46( 5.74%) 0.0000 -0.0149 0.1974 0.0015 0.0173 0.5582 -0.0116 0.7690 0.0000 0.0058 0.0730 -0.0010 -0.0010 -0.2245 0.0406 42. (0.00239) RY*( 3) C 2 s( 0.01%)p 1.00( 4.18%)d22.94( 95.81%) 0.0000 0.0001 0.0011 0.0091 -0.0003 -0.0062 0.0003 0.0007 0.0335 0.2015 0.0086 0.9741 -0.0952 -0.0068 0.0071 43. (0.00148) RY*( 4) C 2 s( 44.74%)p 0.07( 2.95%)d 1.17( 52.31%) 0.0000 0.0065 0.6666 -0.0547 0.0301 -0.0497 -0.0193 -0.1604 0.0006 0.0079 -0.6600 0.0005 -0.0074 -0.2840 0.0821 44. (0.00095) RY*( 5) C 2 s( 0.00%)p 1.00( 1.41%)d70.14( 98.59%) 0.0000 0.0003 0.0065 -0.0005 0.0005 -0.0032 -0.0005 -0.0004 -0.0089 0.1182 -0.0003 0.0726 0.9903 -0.0049 0.0025 45. (0.00071) RY*( 6) C 2 s( 15.59%)p 0.47( 7.37%)d 4.94( 77.04%) 0.0000 0.0176 0.3834 -0.0929 0.0444 -0.1973 0.0216 -0.1787 0.0007 0.0195 0.6948 -0.0163 -0.0072 -0.5079 0.1713 46. (0.00053) RY*( 7) C 2 s( 0.05%)p99.99( 94.45%)d99.99( 5.50%) 0.0000 0.0004 0.0208 0.0097 0.0012 0.0034 0.0005 -0.0050 -0.0262 -0.9715 0.0138 0.2114 0.1000 -0.0122 -0.0002 47. (0.00012) RY*( 8) C 2 s( 40.33%)p 0.03( 1.18%)d 1.45( 58.49%) 0.0000 -0.0078 0.5177 -0.3677 -0.0316 0.1026 0.0084 -0.0140 -0.0004 0.0032 0.2310 0.0060 -0.0004 0.7287 -0.0227 48. (0.00002) RY*( 9) C 2 s( 92.56%)p 0.00( 0.08%)d 0.08( 7.36%) 49. (0.00001) RY*(10) C 2 s( 2.30%)p 0.04( 0.09%)d42.43( 97.61%) 50. (0.00492) RY*( 1) C 3 s( 0.14%)p99.99( 95.88%)d28.01( 3.98%) 0.0000 -0.0117 0.0252 0.0255 0.0103 0.5457 0.0295 0.8124 -0.0006 -0.0032 -0.1911 -0.0024 0.0017 0.0548 0.0151 51. (0.00389) RY*( 2) C 3 s( 0.05%)p99.99( 99.75%)d 4.43( 0.20%) 0.0000 -0.0083 0.0152 0.0127 0.0400 -0.8317 -0.0298 0.5507 0.0005 -0.0064 -0.0390 -0.0008 0.0019 -0.0228 -0.0009 52. (0.00103) RY*( 3) C 3 s( 0.08%)p74.40( 6.08%)d99.99( 93.84%) 0.0000 0.0003 0.0286 0.0001 -0.0010 -0.0015 -0.0003 -0.0032 0.0179 0.2459 -0.0036 -0.8513 0.4621 0.0025 -0.0064 53. (0.00059) RY*( 4) C 3 s( 0.20%)p99.99( 89.27%)d52.94( 10.53%) 0.0000 0.0004 0.0443 0.0051 -0.0013 -0.0027 -0.0010 0.0063 0.0135 0.9447 0.0014 0.1088 -0.3054 -0.0124 -0.0026 54. (0.00029) RY*( 5) C 3 s( 91.89%)p 0.00( 0.38%)d 0.08( 7.73%) 0.0000 0.0028 0.9496 0.1314 -0.0218 0.0129 -0.0129 -0.0199 -0.0018 -0.0508 0.0126 0.0160 -0.0008 -0.2772 -0.0011 55. (0.00008) RY*( 6) C 3 s( 9.05%)p 0.05( 0.47%)d10.00( 90.48%) 56. (0.00002) RY*( 7) C 3 s( 95.83%)p 0.00( 0.02%)d 0.04( 4.14%) 57. (0.00001) RY*( 8) C 3 s( 0.01%)p99.99( 4.46%)d99.99( 95.53%) 58. (0.00002) RY*( 9) C 3 s( 2.44%)p 1.59( 3.88%)d38.43( 93.68%) 59. (0.00001) RY*(10) C 3 s( 0.37%)p 0.25( 0.09%)d99.99( 99.54%) 60. (0.00556) RY*( 1) C 4 s( 0.25%)p99.99( 96.10%)d14.85( 3.65%) 0.0000 -0.0105 0.0337 0.0348 -0.0130 -0.5425 0.0269 0.8157 -0.0006 0.0216 0.1694 -0.0060 -0.0035 0.0878 0.0083 61. (0.00378) RY*( 2) C 4 s( 0.26%)p99.99( 99.10%)d 2.47( 0.64%) 0.0000 -0.0094 0.0417 0.0278 -0.0406 0.8310 -0.0249 0.5459 -0.0036 -0.0073 0.0486 -0.0211 -0.0159 -0.0573 -0.0082 62. (0.00092) RY*( 3) C 4 s( 0.48%)p44.77( 21.67%)d99.99( 77.84%) 0.0000 0.0002 0.0680 0.0146 0.0030 -0.0249 -0.0010 -0.0135 -0.0184 -0.4643 -0.0140 -0.7992 -0.3734 0.0123 0.0012 63. (0.00073) RY*( 4) C 4 s( 0.42%)p99.99( 75.63%)d57.40( 23.96%) 0.0000 0.0010 0.0610 0.0212 0.0011 0.0090 0.0015 -0.0327 0.0099 0.8689 0.0339 -0.3328 -0.3570 0.0125 -0.0034 64. (0.00025) RY*( 5) C 4 s( 92.04%)p 0.01( 0.47%)d 0.08( 7.48%) 0.0000 0.0043 0.9559 0.0814 0.0229 -0.0360 -0.0124 -0.0479 -0.0023 -0.0210 0.0484 0.0678 0.0528 -0.2535 0.0290 65. (0.00008) RY*( 6) C 4 s( 5.14%)p 0.17( 0.88%)d18.28( 93.98%) 66. (0.00001) RY*( 7) C 4 s( 99.02%)p 0.00( 0.13%)d 0.01( 0.85%) 67. (0.00002) RY*( 8) C 4 s( 0.00%)p 1.00( 2.70%)d35.97( 97.29%) 68. (0.00002) RY*( 9) C 4 s( 2.05%)p 1.75( 3.58%)d46.11( 94.38%) 69. (0.00001) RY*(10) C 4 s( 0.39%)p 0.07( 0.03%)d99.99( 99.58%) 70. (0.00572) RY*( 1) C 5 s( 2.69%)p34.49( 92.65%)d 1.73( 4.66%) 0.0000 -0.0373 0.1586 0.0179 -0.0011 -0.9602 0.0003 0.0040 0.0042 -0.0675 0.0016 -0.0605 -0.0030 -0.2066 0.0145 71. (0.00487) RY*( 2) C 5 s( 0.00%)p 1.00( 96.59%)d 0.04( 3.41%) 0.0000 -0.0001 0.0019 0.0002 -0.0002 0.0047 -0.0126 0.9827 0.0007 0.0004 -0.1847 -0.0014 0.0001 -0.0027 -0.0001 72. (0.00241) RY*( 3) C 5 s( 3.12%)p 8.50( 26.51%)d22.57( 70.37%) 0.0000 -0.0032 0.1756 -0.0185 0.0027 0.0060 0.0001 0.0009 -0.0395 -0.5133 -0.0013 0.8358 0.0658 0.0277 0.0085 73. (0.00101) RY*( 4) C 5 s( 15.89%)p 3.35( 53.25%)d 1.94( 30.86%) 0.0000 0.0104 0.3808 -0.1176 -0.0257 0.0491 0.0011 -0.0044 0.0047 0.7276 -0.0153 0.3483 0.3113 -0.2855 0.0932 74. (0.00087) RY*( 5) C 5 s( 2.75%)p 1.36( 3.75%)d34.01( 93.50%) 0.0000 0.0039 0.1595 -0.0450 -0.0096 0.0278 -0.0031 0.0134 0.0120 0.1905 0.0742 0.1604 -0.9443 -0.1034 0.0365 75. (0.00038) RY*( 6) C 5 s( 0.12%)p29.13( 3.51%)d99.99( 96.37%) 0.0000 0.0006 0.0346 -0.0030 -0.0011 0.0090 0.0333 -0.1836 0.0003 -0.0119 -0.9786 -0.0095 -0.0752 -0.0187 0.0030 76. (0.00030) RY*( 7) C 5 s( 48.92%)p 0.43( 21.07%)d 0.61( 30.01%) 0.0000 0.0153 0.6856 -0.1375 -0.0329 0.2400 -0.0008 0.0036 -0.0119 -0.3897 0.0392 -0.3811 0.0345 -0.3532 0.1653 77. (0.00010) RY*( 8) C 5 s( 27.75%)p 0.08( 2.33%)d 2.52( 69.92%) 78. (0.00002) RY*( 9) C 5 s( 95.58%)p 0.00( 0.47%)d 0.04( 3.94%) 79. (0.00001) RY*(10) C 5 s( 3.37%)p 0.04( 0.13%)d28.67( 96.50%) 80. (0.00542) RY*( 1) C 6 s( 0.16%)p99.99( 96.09%)d23.00( 3.75%) 0.0000 -0.0101 0.0270 0.0282 -0.0114 -0.6013 -0.0283 -0.7733 0.0014 0.0204 -0.1735 -0.0031 0.0012 0.0846 0.0135 81. (0.00367) RY*( 2) C 6 s( 0.29%)p99.99( 98.92%)d 2.74( 0.79%) 0.0000 -0.0099 0.0449 0.0277 -0.0395 0.7896 0.0245 -0.6030 -0.0011 -0.0012 -0.0643 -0.0243 0.0184 -0.0529 -0.0056 82. (0.00089) RY*( 3) C 6 s( 0.72%)p 2.38( 1.71%)d99.99( 97.58%) 0.0000 0.0002 0.0815 0.0228 0.0030 -0.0240 0.0002 0.0228 0.0102 -0.1260 0.0090 -0.8698 0.4679 0.0140 0.0007 83. (0.00065) RY*( 4) C 6 s( 0.18%)p99.99( 95.09%)d25.88( 4.73%) 0.0000 0.0009 0.0382 0.0192 0.0003 0.0118 -0.0021 0.0285 0.0184 0.9745 -0.0406 -0.0226 0.2123 0.0031 -0.0051 84. (0.00023) RY*( 5) C 6 s( 91.71%)p 0.01( 0.46%)d 0.09( 7.83%) 0.0000 0.0045 0.9535 0.0891 0.0214 -0.0405 0.0127 0.0409 -0.0031 -0.0261 -0.0119 0.0650 -0.0529 -0.2626 0.0463 85. (0.00008) RY*( 6) C 6 s( 3.72%)p 0.28( 1.05%)d25.59( 95.22%) 86. (0.00002) RY*( 7) C 6 s( 99.80%)p 0.00( 0.15%)d 0.00( 0.05%) 87. (0.00002) RY*( 8) C 6 s( 0.00%)p 1.00( 3.15%)d30.73( 96.85%) 88. (0.00001) RY*( 9) C 6 s( 3.07%)p 1.18( 3.63%)d30.35( 93.30%) 89. (0.00002) RY*(10) C 6 s( 0.40%)p 0.08( 0.03%)d99.99( 99.56%) 90. (0.00059) RY*( 1) H 7 s(100.00%) -0.0012 1.0000 91. (0.00268) RY*( 1) N 8 s( 2.71%)p33.27( 90.15%)d 2.64( 7.14%) 0.0000 0.0001 0.1645 -0.0058 -0.0018 0.0879 -0.0002 0.0319 0.0305 0.9444 0.0061 0.2657 -0.0004 0.0177 0.0214 92. (0.00232) RY*( 2) N 8 s( 0.00%)p 1.00( 94.42%)d 0.06( 5.58%) 0.0000 0.0000 0.0061 -0.0004 0.0000 -0.0015 0.0076 -0.9712 0.0009 0.0308 -0.2345 0.0092 0.0269 -0.0023 0.0009 93. (0.00016) RY*( 3) N 8 s( 12.01%)p 6.78( 81.47%)d 0.54( 6.52%) 0.0000 -0.0197 0.3436 -0.0409 0.0384 -0.8983 -0.0002 0.0040 -0.0164 0.0775 0.0034 -0.1772 -0.0003 -0.1835 -0.0098 94. (0.00004) RY*( 4) N 8 s( 67.55%)p 0.24( 16.12%)d 0.24( 16.33%) 95. (0.00000) RY*( 5) N 8 s( 98.93%)p 0.01( 0.80%)d 0.00( 0.27%) 96. (0.00001) RY*( 6) N 8 s( 0.00%)p 1.00( 5.53%)d17.08( 94.47%) 97. (0.00000) RY*( 7) N 8 s( 0.12%)p84.22( 10.05%)d99.99( 89.83%) 98. (0.00001) RY*( 8) N 8 s( 0.00%)p 1.00( 0.22%)d99.99( 99.78%) 99. (0.00000) RY*( 9) N 8 s( 16.33%)p 0.05( 0.89%)d 5.07( 82.78%) 100. (0.00001) RY*(10) N 8 s( 2.42%)p 0.28( 0.68%)d40.03( 96.90%) 101. (0.00098) RY*( 1) H 9 s(100.00%) 0.0021 1.0000 102. (0.00099) RY*( 1) H 10 s(100.00%) 0.0021 1.0000 103. (0.00058) RY*( 1) H 11 s(100.00%) -0.0011 1.0000 104. (0.00059) RY*( 1) H 12 s(100.00%) -0.0011 1.0000 105. (0.00214) RY*( 1) O 13 s( 0.02%)p99.99( 96.05%)d99.99( 3.93%) 0.0000 -0.0001 0.0128 0.0059 0.0001 0.0123 -0.0001 -0.0116 -0.0044 -0.9799 0.0009 0.1972 0.0215 0.0001 0.0023 106. (0.00168) RY*( 2) O 13 s( 3.04%)p30.28( 92.16%)d 1.57( 4.79%) 0.0000 0.0036 0.1711 0.0337 0.0027 -0.1101 0.0050 0.9536 -0.0001 -0.0097 -0.2153 0.0035 0.0013 0.0196 0.0338 107. (0.00005) RY*( 3) O 13 s( 20.70%)p 3.68( 76.19%)d 0.15( 3.11%) 108. (0.00004) RY*( 4) O 13 s( 44.04%)p 0.14( 6.08%)d 1.13( 49.88%) 109. (0.00004) RY*( 5) O 13 s( 68.89%)p 0.18( 12.70%)d 0.27( 18.41%) 110. (0.00001) RY*( 6) O 13 s( 42.79%)p 0.27( 11.65%)d 1.06( 45.56%) 111. (0.00000) RY*( 7) O 13 s( 0.02%)p99.99( 3.95%)d99.99( 96.03%) 112. (0.00001) RY*( 8) O 13 s( 0.02%)p 7.53( 0.12%)d99.99( 99.86%) 113. (0.00001) RY*( 9) O 13 s( 20.03%)p 0.04( 0.90%)d 3.95( 79.07%) 114. (0.00001) RY*(10) O 13 s( 0.48%)p 1.29( 0.62%)d99.99( 98.91%) 115. (0.00102) RY*( 1) H 14 s(100.00%) 0.0033 1.0000 116. (0.00066) RY*( 1) H 15 s(100.00%) -0.0014 1.0000 117. (0.02150) BD*( 1) C 1 - C 2 ( 50.09%) 0.7078* C 1 s( 34.22%)p 1.92( 65.68%)d 0.00( 0.09%) 0.0000 0.5850 -0.0074 0.0018 0.4307 0.0405 0.6853 0.0037 0.0002 -0.0001 0.0227 0.0000 -0.0001 -0.0131 -0.0158 ( 49.91%) -0.7065* C 2 s( 36.95%)p 1.70( 62.96%)d 0.00( 0.09%) -0.0003 0.6079 0.0054 0.0023 -0.3696 0.0264 -0.7014 -0.0170 0.0023 0.0001 0.0222 -0.0002 -0.0003 -0.0156 -0.0125 118. (0.01067) BD*( 1) C 1 - C 6 ( 50.10%) 0.7078* C 1 s( 35.71%)p 1.80( 64.21%)d 0.00( 0.08%) -0.0002 0.5974 -0.0121 -0.0002 -0.8001 -0.0244 -0.0054 -0.0363 -0.0058 -0.0008 -0.0036 0.0004 0.0000 0.0245 -0.0152 ( 49.90%) -0.7064* C 6 s( 35.83%)p 1.79( 64.08%)d 0.00( 0.09%) -0.0001 0.5985 -0.0104 0.0003 0.7991 0.0233 -0.0173 -0.0354 0.0095 0.0001 0.0021 0.0010 0.0001 0.0249 -0.0151 119. (0.34941) BD*( 2) C 1 - C 6 ( 50.75%) 0.7124* C 1 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0040 0.0010 0.0004 -0.0042 0.0007 -0.0011 -0.0009 0.9993 -0.0228 0.0001 -0.0240 0.0171 0.0002 -0.0007 ( 49.25%) -0.7018* C 6 s( 0.01%)p 1.00( 99.91%)d 0.00( 0.08%) 0.0000 -0.0087 0.0021 0.0001 -0.0055 0.0017 -0.0085 0.0004 0.9993 -0.0217 0.0002 0.0233 0.0152 -0.0001 0.0019 120. (0.00900) BD*( 1) C 1 - H 15 ( 37.85%) 0.6152* C 1 s( 30.02%)p 2.33( 69.89%)d 0.00( 0.09%) -0.0003 0.5477 0.0155 -0.0013 0.4135 -0.0106 -0.7264 0.0115 -0.0012 0.0001 -0.0232 -0.0001 0.0003 -0.0121 -0.0161 ( 62.15%) -0.7884* H 15 s(100.00%) 1.0000 0.0014 121. (0.02284) BD*( 1) C 2 - C 3 ( 50.24%) 0.7088* C 2 s( 37.89%)p 1.64( 62.03%)d 0.00( 0.09%) -0.0001 0.6155 0.0081 0.0015 -0.3373 0.0150 0.7113 0.0152 0.0015 0.0002 -0.0213 -0.0002 0.0003 -0.0166 -0.0126 ( 49.76%) -0.7054* C 3 s( 34.64%)p 1.88( 65.27%)d 0.00( 0.09%) -0.0001 0.5885 -0.0055 0.0023 0.4269 0.0390 -0.6847 -0.0025 -0.0004 -0.0001 -0.0229 -0.0001 0.0002 -0.0122 -0.0158 122. (0.37130) BD*( 2) C 2 - C 3 ( 52.84%) 0.7269* C 2 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 -0.0052 0.0000 -0.0005 -0.0036 0.0003 0.0006 0.0001 0.9990 -0.0313 -0.0001 -0.0264 0.0147 0.0004 0.0004 ( 47.16%) -0.6867* C 3 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0044 0.0005 0.0004 -0.0048 0.0007 0.0002 0.0003 0.9993 -0.0232 0.0001 -0.0008 -0.0278 0.0000 -0.0005 123. (0.01732) BD*( 1) C 2 - O 13 ( 67.45%) 0.8213* C 2 s( 24.93%)p 3.00( 74.73%)d 0.01( 0.34%) 0.0002 -0.4987 0.0241 0.0070 -0.8632 -0.0386 0.0218 0.0152 -0.0057 -0.0003 0.0035 -0.0009 0.0000 -0.0511 0.0278 ( 32.55%) -0.5706* O 13 s( 34.72%)p 1.88( 65.16%)d 0.00( 0.12%) 0.0000 -0.5892 -0.0037 -0.0023 0.8054 -0.0008 -0.0528 0.0045 0.0072 -0.0001 0.0169 -0.0007 0.0003 -0.0242 0.0186 124. (0.01172) BD*( 1) C 3 - C 4 ( 49.77%) 0.7054* C 3 s( 35.99%)p 1.78( 63.93%)d 0.00( 0.08%) 0.0002 -0.5998 0.0119 0.0005 0.7983 0.0237 -0.0163 -0.0337 0.0065 0.0008 -0.0025 -0.0005 0.0000 -0.0242 0.0152 ( 50.23%) -0.7088* C 4 s( 35.56%)p 1.81( 64.36%)d 0.00( 0.09%) 0.0001 -0.5962 0.0119 0.0002 -0.8010 -0.0251 -0.0054 -0.0355 -0.0113 -0.0001 0.0028 -0.0010 0.0002 -0.0248 0.0153 125. (0.00961) BD*( 1) C 3 - H 12 ( 38.80%) 0.6229* C 3 s( 29.30%)p 2.41( 70.60%)d 0.00( 0.10%) 0.0003 -0.5411 -0.0143 0.0017 -0.4214 0.0161 -0.7267 0.0068 0.0005 -0.0001 -0.0237 0.0002 0.0003 0.0126 0.0164 ( 61.20%) -0.7823* H 12 s(100.00%) -1.0000 -0.0011 126. (0.01997) BD*( 1) C 4 - C 5 ( 50.52%) 0.7108* C 4 s( 34.99%)p 1.86( 64.92%)d 0.00( 0.09%) 0.0000 0.5915 -0.0064 0.0018 -0.4346 -0.0348 -0.6775 -0.0032 0.0120 0.0002 0.0227 -0.0006 -0.0009 -0.0119 -0.0155 ( 49.48%) -0.7034* C 5 s( 35.72%)p 1.80( 64.19%)d 0.00( 0.09%) -0.0002 0.5976 0.0070 0.0014 0.3819 -0.0193 0.7039 0.0133 0.0018 -0.0011 0.0217 -0.0002 -0.0005 -0.0139 -0.0138 127. (0.36739) BD*( 2) C 4 - C 5 ( 47.05%) 0.6859* C 4 s( 0.01%)p99.99( 99.92%)d 5.71( 0.07%) 0.0001 0.0105 -0.0038 -0.0006 0.0064 -0.0022 -0.0124 -0.0018 -0.9992 0.0217 0.0000 -0.0022 0.0265 -0.0005 -0.0018 ( 52.95%) -0.7277* C 5 s( 0.04%)p99.99( 99.88%)d 2.15( 0.08%) -0.0001 -0.0170 -0.0094 -0.0002 0.0259 -0.0059 0.0028 0.0008 -0.9986 0.0308 0.0001 -0.0254 -0.0129 0.0004 -0.0002 128. (0.00951) BD*( 1) C 4 - H 11 ( 38.63%) 0.6215* C 4 s( 29.39%)p 2.40( 70.52%)d 0.00( 0.10%) 0.0003 -0.5419 -0.0150 0.0014 0.4080 -0.0135 -0.7338 0.0089 0.0061 0.0016 0.0231 0.0004 -0.0006 0.0138 0.0163 ( 61.37%) -0.7834* H 11 s(100.00%) -1.0000 -0.0011 129. (0.02015) BD*( 1) C 5 - C 6 ( 49.39%) 0.7028* C 5 s( 35.58%)p 1.81( 64.33%)d 0.00( 0.09%) 0.0002 -0.5965 -0.0073 -0.0013 -0.3736 0.0197 0.7094 0.0129 0.0025 0.0009 0.0215 0.0004 -0.0004 0.0145 0.0140 ( 50.61%) -0.7114* C 6 s( 34.79%)p 1.87( 65.12%)d 0.00( 0.09%) 0.0000 -0.5898 0.0070 -0.0013 0.4258 0.0347 -0.6846 -0.0038 -0.0087 -0.0003 0.0226 0.0006 -0.0009 0.0125 0.0156 130. (0.01430) BD*( 1) C 5 - N 8 ( 59.44%) 0.7710* C 5 s( 28.47%)p 2.51( 71.33%)d 0.01( 0.20%) -0.0001 0.5332 -0.0208 -0.0035 -0.8434 -0.0315 0.0046 0.0002 -0.0309 -0.0078 -0.0004 0.0020 -0.0002 0.0381 -0.0226 ( 40.56%) -0.6369* N 8 s( 35.07%)p 1.85( 64.82%)d 0.00( 0.10%) 0.0001 0.5922 -0.0015 0.0004 0.8042 0.0119 -0.0036 0.0000 0.0355 -0.0050 -0.0002 0.0159 -0.0001 0.0236 -0.0149 131. (0.00964) BD*( 1) C 6 - H 7 ( 38.60%) 0.6213* C 6 s( 29.31%)p 2.41( 70.59%)d 0.00( 0.10%) -0.0003 0.5412 0.0145 -0.0012 -0.4209 0.0144 -0.7269 0.0079 -0.0038 -0.0017 0.0237 -0.0004 -0.0005 -0.0128 -0.0164 ( 61.40%) -0.7836* H 7 s(100.00%) 1.0000 0.0012 132. (0.00491) BD*( 1) N 8 - H 9 ( 30.39%) 0.5512* N 8 s( 24.72%)p 3.04( 75.16%)d 0.01( 0.12%) 0.0002 -0.4971 -0.0004 0.0014 0.3763 0.0281 -0.7090 -0.0091 -0.3264 0.0052 0.0112 0.0118 -0.0279 0.0141 0.0001 ( 69.61%) -0.8343* H 9 s(100.00%) -1.0000 0.0021 133. (0.00495) BD*( 1) N 8 - H 10 ( 30.36%) 0.5510* N 8 s( 24.71%)p 3.04( 75.17%)d 0.01( 0.12%) 0.0002 -0.4970 -0.0004 0.0014 0.3827 0.0282 0.7038 0.0089 -0.3301 0.0052 -0.0114 0.0121 0.0279 0.0138 -0.0001 ( 69.64%) -0.8345* H 10 s(100.00%) -1.0000 0.0021 134. (0.00519) BD*( 1) O 13 - H 14 ( 25.25%) 0.5025* O 13 s( 21.03%)p 3.75( 78.82%)d 0.01( 0.15%) 0.0002 -0.4585 0.0090 -0.0008 -0.3871 -0.0317 -0.7982 -0.0014 0.0110 -0.0001 -0.0077 0.0001 0.0010 0.0330 0.0190 ( 74.75%) -0.8646* H 14 s(100.00%) -1.0000 0.0033 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 90.1 59.4 90.0 55.6 3.7 89.8 244.5 5.1 2. BD ( 1) C 1 - C 6 90.6 179.4 90.5 182.9 3.5 89.3 356.3 3.1 3. BD ( 2) C 1 - C 6 90.6 179.4 0.2 208.8 90.4 179.5 65.1 90.4 4. BD ( 1) C 1 - H 15 90.2 300.4 90.1 299.4 1.0 -- -- -- 5. BD ( 1) C 2 - C 3 89.8 119.8 89.9 113.9 5.9 90.0 304.1 4.4 6. BD ( 2) C 2 - C 3 89.8 119.8 179.8 347.0 90.3 0.2 172.2 90.3 7. BD ( 1) C 2 - O 13 89.5 356.6 89.6 357.7 1.1 -- -- -- 8. BD ( 1) C 3 - C 4 90.6 179.7 90.5 176.5 3.1 89.2 2.8 3.2 10. BD ( 1) C 4 - C 5 89.5 238.8 89.2 235.4 3.4 90.0 63.2 4.4 11. BD ( 2) C 4 - C 5 89.5 238.8 179.1 286.3 90.0 1.2 190.3 91.3 13. BD ( 1) C 5 - C 6 90.6 300.4 90.2 296.1 4.3 89.4 123.8 3.3 14. BD ( 1) C 5 - N 8 93.6 179.7 92.5 179.7 1.1 87.9 359.7 1.5 16. BD ( 1) N 8 - H 9 65.8 116.4 68.7 119.4 4.0 -- -- -- 17. BD ( 1) N 8 - H 10 65.5 243.1 68.5 240.0 4.0 -- -- -- 18. BD ( 1) O 13 - H 14 90.7 68.4 90.7 62.4 6.1 -- -- -- 27. LP ( 1) N 8 -- -- 163.8 180.3 -- -- -- -- 28. LP ( 1) O 13 -- -- 89.5 306.9 -- -- -- -- 29. LP ( 2) O 13 -- -- 0.8 107.9 -- -- -- -- 119. BD*( 2) C 1 - C 6 90.6 179.4 0.2 208.8 90.4 179.5 65.1 90.4 122. BD*( 2) C 2 - C 3 89.8 119.8 179.8 347.0 90.3 0.2 172.2 90.3 127. BD*( 2) C 4 - C 5 89.5 238.8 179.1 286.3 90.0 1.2 190.3 91.3 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 / 50. RY*( 1) C 3 1.20 2.39 0.048 1. BD ( 1) C 1 - C 2 / 51. RY*( 2) C 3 1.47 1.85 0.047 1. BD ( 1) C 1 - C 2 / 80. RY*( 1) C 6 1.20 2.39 0.048 1. BD ( 1) C 1 - C 2 / 81. RY*( 2) C 6 2.53 1.87 0.062 1. BD ( 1) C 1 - C 2 /106. RY*( 2) O 13 1.07 2.43 0.046 1. BD ( 1) C 1 - C 2 /118. BD*( 1) C 1 - C 6 3.07 1.79 0.066 1. BD ( 1) C 1 - C 2 /120. BD*( 1) C 1 - H 15 1.49 1.68 0.045 1. BD ( 1) C 1 - C 2 /121. BD*( 1) C 2 - C 3 4.21 1.77 0.077 1. BD ( 1) C 1 - C 2 /125. BD*( 1) C 3 - H 12 2.72 1.65 0.060 1. BD ( 1) C 1 - C 2 /131. BD*( 1) C 6 - H 7 2.74 1.66 0.060 1. BD ( 1) C 1 - C 2 /134. BD*( 1) O 13 - H 14 2.38 1.63 0.056 2. BD ( 1) C 1 - C 6 / 40. RY*( 1) C 2 2.91 2.08 0.070 2. BD ( 1) C 1 - C 6 / 70. RY*( 1) C 5 1.12 2.30 0.045 2. BD ( 1) C 1 - C 6 / 71. RY*( 2) C 5 2.50 2.10 0.065 2. BD ( 1) C 1 - C 6 /117. BD*( 1) C 1 - C 2 3.20 1.77 0.067 2. BD ( 1) C 1 - C 6 /120. BD*( 1) C 1 - H 15 1.76 1.67 0.049 2. BD ( 1) C 1 - C 6 /123. BD*( 1) C 2 - O 13 4.44 1.54 0.074 2. BD ( 1) C 1 - C 6 /129. BD*( 1) C 5 - C 6 3.80 1.77 0.073 2. BD ( 1) C 1 - C 6 /130. BD*( 1) C 5 - N 8 4.45 1.62 0.076 2. BD ( 1) C 1 - C 6 /131. BD*( 1) C 6 - H 7 1.64 1.66 0.047 3. BD ( 2) C 1 - C 6 / 33. RY*( 4) C 1 0.53 1.26 0.025 3. BD ( 2) C 1 - C 6 / 44. RY*( 5) C 2 0.59 2.51 0.037 3. BD ( 2) C 1 - C 6 / 46. RY*( 7) C 2 1.67 1.27 0.044 3. BD ( 2) C 1 - C 6 / 74. RY*( 5) C 5 0.99 2.48 0.048 3. BD ( 2) C 1 - C 6 /122. BD*( 2) C 2 - C 3 38.80 0.49 0.126 3. BD ( 2) C 1 - C 6 /127. BD*( 2) C 4 - C 5 38.98 0.50 0.127 4. BD ( 1) C 1 - H 15 / 40. RY*( 1) C 2 1.01 1.86 0.039 4. BD ( 1) C 1 - H 15 / 41. RY*( 2) C 2 0.78 1.95 0.035 4. BD ( 1) C 1 - H 15 / 80. RY*( 1) C 6 1.47 2.17 0.051 4. BD ( 1) C 1 - H 15 /117. BD*( 1) C 1 - C 2 1.15 1.55 0.038 4. BD ( 1) C 1 - H 15 /118. BD*( 1) C 1 - C 6 1.64 1.57 0.045 4. BD ( 1) C 1 - H 15 /121. BD*( 1) C 2 - C 3 5.14 1.55 0.080 4. BD ( 1) C 1 - H 15 /123. BD*( 1) C 2 - O 13 1.09 1.33 0.034 4. BD ( 1) C 1 - H 15 /129. BD*( 1) C 5 - C 6 4.66 1.55 0.076 5. BD ( 1) C 2 - C 3 / 30. RY*( 1) C 1 1.64 2.40 0.056 5. BD ( 1) C 2 - C 3 / 31. RY*( 2) C 1 1.25 1.88 0.043 5. BD ( 1) C 2 - C 3 / 60. RY*( 1) C 4 1.35 2.40 0.051 5. BD ( 1) C 2 - C 3 / 61. RY*( 2) C 4 2.38 1.87 0.060 5. BD ( 1) C 2 - C 3 /106. RY*( 2) O 13 0.68 2.44 0.036 5. BD ( 1) C 2 - C 3 /117. BD*( 1) C 1 - C 2 4.50 1.79 0.080 5. BD ( 1) C 2 - C 3 /120. BD*( 1) C 1 - H 15 2.36 1.69 0.056 5. BD ( 1) C 2 - C 3 /124. BD*( 1) C 3 - C 4 3.51 1.80 0.071 5. BD ( 1) C 2 - C 3 /125. BD*( 1) C 3 - H 12 1.48 1.66 0.044 5. BD ( 1) C 2 - C 3 /128. BD*( 1) C 4 - H 11 2.57 1.67 0.059 6. BD ( 2) C 2 - C 3 / 33. RY*( 4) C 1 2.76 1.26 0.057 6. BD ( 2) C 2 - C 3 / 62. RY*( 3) C 4 1.63 2.26 0.059 6. BD ( 2) C 2 - C 3 / 63. RY*( 4) C 4 0.51 1.49 0.027 6. BD ( 2) C 2 - C 3 /105. RY*( 1) O 13 1.91 1.57 0.053 6. BD ( 2) C 2 - C 3 /119. BD*( 2) C 1 - C 6 40.29 0.50 0.127 6. BD ( 2) C 2 - C 3 /127. BD*( 2) C 4 - C 5 39.45 0.50 0.127 7. BD ( 1) C 2 - O 13 / 30. RY*( 1) C 1 0.73 2.61 0.039 7. BD ( 1) C 2 - O 13 /117. BD*( 1) C 1 - C 2 0.70 2.00 0.034 7. BD ( 1) C 2 - O 13 /118. BD*( 1) C 1 - C 6 1.66 2.02 0.052 7. BD ( 1) C 2 - O 13 /121. BD*( 1) C 2 - C 3 0.85 2.00 0.037 7. BD ( 1) C 2 - O 13 /124. BD*( 1) C 3 - C 4 1.44 2.01 0.048 8. BD ( 1) C 3 - C 4 / 41. RY*( 2) C 2 3.25 2.17 0.075 8. BD ( 1) C 3 - C 4 / 70. RY*( 1) C 5 1.13 2.30 0.046 8. BD ( 1) C 3 - C 4 / 71. RY*( 2) C 5 2.51 2.10 0.065 8. BD ( 1) C 3 - C 4 /121. BD*( 1) C 2 - C 3 3.66 1.77 0.072 8. BD ( 1) C 3 - C 4 /123. BD*( 1) C 2 - O 13 5.32 1.54 0.081 8. BD ( 1) C 3 - C 4 /125. BD*( 1) C 3 - H 12 1.72 1.64 0.048 8. BD ( 1) C 3 - C 4 /126. BD*( 1) C 4 - C 5 3.80 1.77 0.073 8. BD ( 1) C 3 - C 4 /128. BD*( 1) C 4 - H 11 1.59 1.65 0.046 8. BD ( 1) C 3 - C 4 /130. BD*( 1) C 5 - N 8 4.49 1.62 0.076 9. BD ( 1) C 3 - H 12 / 40. RY*( 1) C 2 1.25 1.87 0.043 9. BD ( 1) C 3 - H 12 / 41. RY*( 2) C 2 0.69 1.96 0.033 9. BD ( 1) C 3 - H 12 / 60. RY*( 1) C 4 1.67 2.18 0.054 9. BD ( 1) C 3 - H 12 /117. BD*( 1) C 1 - C 2 4.90 1.56 0.078 9. BD ( 1) C 3 - H 12 /121. BD*( 1) C 2 - C 3 1.03 1.56 0.036 9. BD ( 1) C 3 - H 12 /123. BD*( 1) C 2 - O 13 0.74 1.34 0.028 9. BD ( 1) C 3 - H 12 /124. BD*( 1) C 3 - C 4 1.56 1.57 0.044 9. BD ( 1) C 3 - H 12 /126. BD*( 1) C 4 - C 5 4.45 1.56 0.074 10. BD ( 1) C 4 - C 5 / 50. RY*( 1) C 3 1.37 2.39 0.051 10. BD ( 1) C 4 - C 5 / 51. RY*( 2) C 3 2.28 1.85 0.058 10. BD ( 1) C 4 - C 5 / 80. RY*( 1) C 6 1.30 2.39 0.050 10. BD ( 1) C 4 - C 5 / 81. RY*( 2) C 6 1.03 1.86 0.039 10. BD ( 1) C 4 - C 5 / 92. RY*( 2) N 8 1.09 2.22 0.044 10. BD ( 1) C 4 - C 5 /124. BD*( 1) C 3 - C 4 3.41 1.78 0.070 10. BD ( 1) C 4 - C 5 /125. BD*( 1) C 3 - H 12 2.60 1.65 0.059 10. BD ( 1) C 4 - C 5 /128. BD*( 1) C 4 - H 11 1.49 1.66 0.044 10. BD ( 1) C 4 - C 5 /129. BD*( 1) C 5 - C 6 4.38 1.77 0.079 10. BD ( 1) C 4 - C 5 /130. BD*( 1) C 5 - N 8 1.49 1.63 0.044 10. BD ( 1) C 4 - C 5 /131. BD*( 1) C 6 - H 7 2.60 1.66 0.059 10. BD ( 1) C 4 - C 5 /133. BD*( 1) N 8 - H 10 1.94 1.66 0.051 11. BD ( 2) C 4 - C 5 / 52. RY*( 3) C 3 1.19 2.47 0.053 11. BD ( 2) C 4 - C 5 / 53. RY*( 4) C 3 1.30 1.28 0.040 11. BD ( 2) C 4 - C 5 / 62. RY*( 3) C 4 0.56 2.25 0.035 11. BD ( 2) C 4 - C 5 / 83. RY*( 4) C 6 2.46 1.21 0.054 11. BD ( 2) C 4 - C 5 / 91. RY*( 1) N 8 2.20 1.39 0.054 11. BD ( 2) C 4 - C 5 /119. BD*( 2) C 1 - C 6 40.27 0.49 0.125 11. BD ( 2) C 4 - C 5 /122. BD*( 2) C 2 - C 3 42.40 0.49 0.129 11. BD ( 2) C 4 - C 5 /133. BD*( 1) N 8 - H 10 0.81 1.04 0.029 12. BD ( 1) C 4 - H 11 / 50. RY*( 1) C 3 1.61 2.18 0.053 12. BD ( 1) C 4 - H 11 / 70. RY*( 1) C 5 2.03 2.08 0.058 12. BD ( 1) C 4 - H 11 /121. BD*( 1) C 2 - C 3 4.48 1.55 0.075 12. BD ( 1) C 4 - H 11 /124. BD*( 1) C 3 - C 4 1.43 1.56 0.042 12. BD ( 1) C 4 - H 11 /126. BD*( 1) C 4 - C 5 1.24 1.56 0.039 12. BD ( 1) C 4 - H 11 /129. BD*( 1) C 5 - C 6 5.00 1.55 0.079 12. BD ( 1) C 4 - H 11 /130. BD*( 1) C 5 - N 8 0.52 1.41 0.024 13. BD ( 1) C 5 - C 6 / 30. RY*( 1) C 1 0.94 2.38 0.042 13. BD ( 1) C 5 - C 6 / 31. RY*( 2) C 1 2.93 1.86 0.066 13. BD ( 1) C 5 - C 6 / 60. RY*( 1) C 4 1.17 2.39 0.047 13. BD ( 1) C 5 - C 6 / 61. RY*( 2) C 4 1.19 1.85 0.042 13. BD ( 1) C 5 - C 6 / 92. RY*( 2) N 8 1.08 2.22 0.044 13. BD ( 1) C 5 - C 6 /118. BD*( 1) C 1 - C 6 3.37 1.79 0.070 13. BD ( 1) C 5 - C 6 /120. BD*( 1) C 1 - H 15 2.53 1.67 0.058 13. BD ( 1) C 5 - C 6 /126. BD*( 1) C 4 - C 5 4.39 1.77 0.079 13. BD ( 1) C 5 - C 6 /128. BD*( 1) C 4 - H 11 2.69 1.65 0.060 13. BD ( 1) C 5 - C 6 /130. BD*( 1) C 5 - N 8 1.44 1.62 0.043 13. BD ( 1) C 5 - C 6 /131. BD*( 1) C 6 - H 7 1.42 1.66 0.043 13. BD ( 1) C 5 - C 6 /132. BD*( 1) N 8 - H 9 1.97 1.65 0.051 14. BD ( 1) C 5 - N 8 / 60. RY*( 1) C 4 0.99 2.48 0.044 14. BD ( 1) C 5 - N 8 / 80. RY*( 1) C 6 1.02 2.48 0.045 14. BD ( 1) C 5 - N 8 /118. BD*( 1) C 1 - C 6 1.75 1.88 0.051 14. BD ( 1) C 5 - N 8 /124. BD*( 1) C 3 - C 4 1.80 1.87 0.052 14. BD ( 1) C 5 - N 8 /126. BD*( 1) C 4 - C 5 1.86 1.86 0.053 14. BD ( 1) C 5 - N 8 /129. BD*( 1) C 5 - C 6 1.79 1.86 0.052 15. BD ( 1) C 6 - H 7 / 30. RY*( 1) C 1 1.55 2.16 0.052 15. BD ( 1) C 6 - H 7 / 70. RY*( 1) C 5 1.98 2.08 0.058 15. BD ( 1) C 6 - H 7 /117. BD*( 1) C 1 - C 2 4.44 1.55 0.074 15. BD ( 1) C 6 - H 7 /118. BD*( 1) C 1 - C 6 1.50 1.57 0.043 15. BD ( 1) C 6 - H 7 /126. BD*( 1) C 4 - C 5 5.01 1.55 0.079 15. BD ( 1) C 6 - H 7 /129. BD*( 1) C 5 - C 6 1.15 1.55 0.038 15. BD ( 1) C 6 - H 7 /130. BD*( 1) C 5 - N 8 0.53 1.41 0.024 16. BD ( 1) N 8 - H 9 / 71. RY*( 2) C 5 0.93 2.01 0.039 16. BD ( 1) N 8 - H 9 /127. BD*( 2) C 4 - C 5 0.74 1.01 0.027 16. BD ( 1) N 8 - H 9 /129. BD*( 1) C 5 - C 6 5.20 1.68 0.084 17. BD ( 1) N 8 - H 10 / 71. RY*( 2) C 5 0.91 2.01 0.038 17. BD ( 1) N 8 - H 10 /126. BD*( 1) C 4 - C 5 5.20 1.68 0.084 17. BD ( 1) N 8 - H 10 /127. BD*( 2) C 4 - C 5 0.88 1.01 0.029 18. BD ( 1) O 13 - H 14 / 40. RY*( 1) C 2 1.75 2.11 0.054 18. BD ( 1) O 13 - H 14 / 45. RY*( 6) C 2 0.85 3.38 0.048 18. BD ( 1) O 13 - H 14 /117. BD*( 1) C 1 - C 2 6.36 1.79 0.096 19. CR ( 1) C 1 / 41. RY*( 2) C 2 2.64 12.33 0.161 19. CR ( 1) C 1 / 81. RY*( 2) C 6 1.42 12.02 0.117 19. CR ( 1) C 1 / 84. RY*( 5) C 6 0.61 12.51 0.078 19. CR ( 1) C 1 /116. RY*( 1) H 15 0.53 11.80 0.071 19. CR ( 1) C 1 /121. BD*( 1) C 2 - C 3 1.18 11.93 0.106 19. CR ( 1) C 1 /123. BD*( 1) C 2 - O 13 0.80 11.71 0.087 19. CR ( 1) C 1 /129. BD*( 1) C 5 - C 6 0.96 11.93 0.096 19. CR ( 1) C 1 /131. BD*( 1) C 6 - H 7 0.75 11.82 0.084 20. CR ( 1) C 2 / 31. RY*( 2) C 1 1.84 12.09 0.133 20. CR ( 1) C 2 / 51. RY*( 2) C 3 1.70 12.08 0.128 20. CR ( 1) C 2 /117. BD*( 1) C 1 - C 2 1.03 12.00 0.100 20. CR ( 1) C 2 /118. BD*( 1) C 1 - C 6 0.74 12.02 0.084 20. CR ( 1) C 2 /120. BD*( 1) C 1 - H 15 0.72 11.91 0.083 20. CR ( 1) C 2 /121. BD*( 1) C 2 - C 3 0.93 12.00 0.095 20. CR ( 1) C 2 /123. BD*( 1) C 2 - O 13 1.88 11.78 0.133 20. CR ( 1) C 2 /124. BD*( 1) C 3 - C 4 0.73 12.01 0.084 20. CR ( 1) C 2 /125. BD*( 1) C 3 - H 12 0.81 11.88 0.088 21. CR ( 1) C 3 / 40. RY*( 1) C 2 2.23 12.25 0.148 21. CR ( 1) C 3 / 61. RY*( 2) C 4 1.51 12.02 0.120 21. CR ( 1) C 3 / 64. RY*( 5) C 4 0.61 12.50 0.078 21. CR ( 1) C 3 /117. BD*( 1) C 1 - C 2 1.05 11.94 0.101 21. CR ( 1) C 3 /123. BD*( 1) C 2 - O 13 1.06 11.71 0.100 21. CR ( 1) C 3 /126. BD*( 1) C 4 - C 5 0.93 11.94 0.094 21. CR ( 1) C 3 /128. BD*( 1) C 4 - H 11 0.74 11.82 0.084 22. CR ( 1) C 4 / 51. RY*( 2) C 3 1.53 12.01 0.121 22. CR ( 1) C 4 / 54. RY*( 5) C 3 0.54 12.48 0.073 22. CR ( 1) C 4 / 70. RY*( 1) C 5 0.63 12.46 0.079 22. CR ( 1) C 4 / 71. RY*( 2) C 5 2.05 12.26 0.142 22. CR ( 1) C 4 /121. BD*( 1) C 2 - C 3 0.91 11.93 0.093 22. CR ( 1) C 4 /125. BD*( 1) C 3 - H 12 0.77 11.81 0.085 22. CR ( 1) C 4 /129. BD*( 1) C 5 - C 6 1.02 11.93 0.099 22. CR ( 1) C 4 /130. BD*( 1) C 5 - N 8 0.98 11.79 0.096 23. CR ( 1) C 5 / 61. RY*( 2) C 4 1.71 12.05 0.128 23. CR ( 1) C 5 / 81. RY*( 2) C 6 1.75 12.06 0.130 23. CR ( 1) C 5 / 93. RY*( 3) N 8 0.64 12.37 0.079 23. CR ( 1) C 5 /118. BD*( 1) C 1 - C 6 0.75 11.99 0.085 23. CR ( 1) C 5 /124. BD*( 1) C 3 - C 4 0.76 11.98 0.085 23. CR ( 1) C 5 /126. BD*( 1) C 4 - C 5 0.68 11.97 0.081 23. CR ( 1) C 5 /128. BD*( 1) C 4 - H 11 0.75 11.86 0.084 23. CR ( 1) C 5 /129. BD*( 1) C 5 - C 6 0.65 11.97 0.079 23. CR ( 1) C 5 /131. BD*( 1) C 6 - H 7 0.72 11.86 0.083 24. CR ( 1) C 6 / 30. RY*( 1) C 1 0.58 12.54 0.076 24. CR ( 1) C 6 / 31. RY*( 2) C 1 1.38 12.02 0.115 24. CR ( 1) C 6 / 34. RY*( 5) C 1 0.50 12.45 0.070 24. CR ( 1) C 6 / 70. RY*( 1) C 5 0.61 12.46 0.078 24. CR ( 1) C 6 / 71. RY*( 2) C 5 2.03 12.26 0.141 24. CR ( 1) C 6 /117. BD*( 1) C 1 - C 2 0.86 11.93 0.091 24. CR ( 1) C 6 /120. BD*( 1) C 1 - H 15 0.76 11.83 0.085 24. CR ( 1) C 6 /126. BD*( 1) C 4 - C 5 1.02 11.93 0.099 24. CR ( 1) C 6 /130. BD*( 1) C 5 - N 8 0.96 11.79 0.095 25. CR ( 1) N 8 / 70. RY*( 1) C 5 2.10 16.78 0.168 25. CR ( 1) N 8 / 76. RY*( 7) C 5 0.89 16.94 0.110 25. CR ( 1) N 8 /126. BD*( 1) C 4 - C 5 0.70 16.26 0.096 25. CR ( 1) N 8 /129. BD*( 1) C 5 - C 6 0.69 16.25 0.095 26. CR ( 1) O 13 / 40. RY*( 1) C 2 2.13 21.55 0.192 26. CR ( 1) O 13 / 45. RY*( 6) C 2 0.53 22.82 0.099 26. CR ( 1) O 13 /121. BD*( 1) C 2 - C 3 0.67 21.24 0.107 27. LP ( 1) N 8 / 72. RY*( 3) C 5 2.78 2.32 0.073 27. LP ( 1) N 8 /127. BD*( 2) C 4 - C 5 28.19 0.65 0.130 28. LP ( 1) O 13 / 40. RY*( 1) C 2 3.37 2.00 0.073 28. LP ( 1) O 13 / 43. RY*( 4) C 2 1.33 2.93 0.056 28. LP ( 1) O 13 /121. BD*( 1) C 2 - C 3 7.90 1.69 0.103 29. LP ( 2) O 13 / 42. RY*( 3) C 2 3.21 2.69 0.084 29. LP ( 2) O 13 /122. BD*( 2) C 2 - C 3 30.70 0.68 0.139 119. BD*( 2) C 1 - C 6 / 32. RY*( 3) C 1 0.95 2.00 0.093 119. BD*( 2) C 1 - C 6 / 33. RY*( 4) C 1 2.82 0.76 0.099 119. BD*( 2) C 1 - C 6 / 82. RY*( 3) C 6 0.77 2.04 0.084 119. BD*( 2) C 1 - C 6 / 83. RY*( 4) C 6 3.31 0.72 0.104 122. BD*( 2) C 2 - C 3 / 33. RY*( 4) C 1 1.03 0.76 0.058 122. BD*( 2) C 2 - C 3 / 44. RY*( 5) C 2 0.62 2.02 0.073 122. BD*( 2) C 2 - C 3 / 46. RY*( 7) C 2 2.36 0.77 0.088 122. BD*( 2) C 2 - C 3 / 53. RY*( 4) C 3 4.97 0.79 0.130 122. BD*( 2) C 2 - C 3 / 62. RY*( 3) C 4 0.53 1.76 0.063 122. BD*( 2) C 2 - C 3 /105. RY*( 1) O 13 0.82 1.08 0.061 127. BD*( 2) C 4 - C 5 / 63. RY*( 4) C 4 4.13 0.99 0.133 127. BD*( 2) C 4 - C 5 / 73. RY*( 4) C 5 2.01 1.27 0.105 127. BD*( 2) C 4 - C 5 / 76. RY*( 7) C 5 0.59 1.35 0.059 127. BD*( 2) C 4 - C 5 / 83. RY*( 4) C 6 0.92 0.72 0.054 127. BD*( 2) C 4 - C 5 / 91. RY*( 1) N 8 0.93 0.90 0.060 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C6H7NO) 1. BD ( 1) C 1 - C 2 1.97671 -0.91473 121(g),118(g),131(v),125(v) 81(v),134(v),120(g),51(v) 80(v),50(v),106(v) 2. BD ( 1) C 1 - C 6 1.97755 -0.90962 130(v),123(v),129(g),117(g) 40(v),71(v),120(g),131(g) 70(v) 3. BD ( 2) C 1 - C 6 1.71630 -0.30801 127(v),122(v),46(v),74(v) 44(v),33(g) 4. BD ( 1) C 1 - H 15 1.98193 -0.69120 121(v),129(v),118(g),80(v) 117(g),123(v),40(v),41(v) 5. BD ( 1) C 2 - C 3 1.98133 -0.92703 117(g),124(g),128(v),61(v) 120(v),30(v),125(g),60(v) 31(v),106(v) 6. BD ( 2) C 2 - C 3 1.67521 -0.31010 119(v),127(v),33(v),105(v) 62(v),63(v) 7. BD ( 1) C 2 - O 13 1.99571 -1.14160 118(v),124(v),121(g),30(v) 117(g) 8. BD ( 1) C 3 - C 4 1.97682 -0.90975 123(v),130(v),126(g),121(g) 41(v),71(v),125(g),128(g) 70(v) 9. BD ( 1) C 3 - H 12 1.98240 -0.70339 117(v),126(v),60(v),124(g) 40(v),121(g),123(v),41(v) 10. BD ( 1) C 4 - C 5 1.97665 -0.91244 129(g),124(g),125(v),131(v) 51(v),133(v),128(g),130(g) 50(v),80(v),92(v),81(v) 11. BD ( 2) C 4 - C 5 1.65838 -0.29950 122(v),119(v),83(v),91(v) 53(v),52(v),133(v),62(g) 12. BD ( 1) C 4 - H 11 1.98293 -0.69626 129(v),121(v),70(v),50(v) 124(g),126(g),130(v) 13. BD ( 1) C 5 - C 6 1.97669 -0.90930 126(g),118(g),31(v),128(v) 120(v),132(v),130(g),131(g) 61(v),60(v),92(v),30(v) 14. BD ( 1) C 5 - N 8 1.99264 -1.00051 126(g),124(v),129(g),118(v) 80(v),60(v) 15. BD ( 1) C 6 - H 7 1.98297 -0.69417 126(v),117(v),70(v),30(v) 118(g),129(g),130(v) 16. BD ( 1) N 8 - H 9 1.99004 -0.82211 129(v),71(v),127(v) 17. BD ( 1) N 8 - H 10 1.98997 -0.82190 126(v),127(v),71(v) 18. BD ( 1) O 13 - H 14 1.99011 -0.93669 117(v),40(v),45(v) 19. CR ( 1) C 1 1.99901 -11.07121 41(v),81(v),121(v),129(v) 123(v),131(v),84(v),116(v) 20. CR ( 1) C 2 1.99871 -11.14393 123(g),31(v),51(v),117(g) 121(g),125(v),118(v),124(v) 120(v) 21. CR ( 1) C 3 1.99900 -11.07835 40(v),61(v),117(v),123(v) 126(v),128(v),64(v) 22. CR ( 1) C 4 1.99903 -11.07418 71(v),51(v),129(v),130(v) 121(v),125(v),70(v),54(v) 23. CR ( 1) C 5 1.99894 -11.11390 81(v),61(v),124(v),118(v) 128(v),131(v),126(g),129(g) 93(v) 24. CR ( 1) C 6 1.99903 -11.07310 71(v),31(v),126(v),130(v) 117(v),120(v),70(v),30(v) 34(v) 25. CR ( 1) N 8 1.99955 -15.39549 70(v),76(v),126(v),129(v) 26. CR ( 1) O 13 1.99978 -20.37774 40(v),121(v),45(v) 27. LP ( 1) N 8 1.91744 -0.45851 127(v),72(v) 28. LP ( 1) O 13 1.98465 -0.82668 121(v),40(v),43(v) 29. LP ( 2) O 13 1.92782 -0.49025 122(v),42(v) 30. RY*( 1) C 1 0.00555 1.47017 31. RY*( 2) C 1 0.00420 0.94993 32. RY*( 3) C 1 0.00094 2.19232 33. RY*( 4) C 1 0.00066 0.94752 34. RY*( 5) C 1 0.00030 1.37377 35. RY*( 6) C 1 0.00010 2.68657 36. RY*( 7) C 1 0.00002 4.50300 37. RY*( 8) C 1 0.00002 2.08997 38. RY*( 9) C 1 0.00001 2.65399 39. RY*( 10) C 1 0.00002 2.63493 40. RY*( 1) C 2 0.00750 1.16995 41. RY*( 2) C 2 0.00421 1.25536 42. RY*( 3) C 2 0.00239 2.19550 43. RY*( 4) C 2 0.00148 2.10069 44. RY*( 5) C 2 0.00095 2.20626 45. RY*( 6) C 2 0.00071 2.44204 46. RY*( 7) C 2 0.00053 0.95871 47. RY*( 8) C 2 0.00012 2.78845 48. RY*( 9) C 2 0.00002 3.75008 49. RY*( 10) C 2 0.00001 2.67495 50. RY*( 1) C 3 0.00492 1.47981 51. RY*( 2) C 3 0.00389 0.93481 52. RY*( 3) C 3 0.00103 2.16992 53. RY*( 4) C 3 0.00059 0.97691 54. RY*( 5) C 3 0.00029 1.40698 55. RY*( 6) C 3 0.00008 2.74281 56. RY*( 7) C 3 0.00002 4.41283 57. RY*( 8) C 3 0.00001 2.06474 58. RY*( 9) C 3 0.00002 2.61897 59. RY*( 10) C 3 0.00001 2.65192 60. RY*( 1) C 4 0.00556 1.47645 61. RY*( 2) C 4 0.00378 0.93969 62. RY*( 3) C 4 0.00092 1.94992 63. RY*( 4) C 4 0.00073 1.17968 64. RY*( 5) C 4 0.00025 1.41950 65. RY*( 6) C 4 0.00008 2.67933 66. RY*( 7) C 4 0.00001 4.44681 67. RY*( 8) C 4 0.00002 2.08751 68. RY*( 9) C 4 0.00002 2.63394 69. RY*( 10) C 4 0.00001 2.64085 70. RY*( 1) C 5 0.00572 1.38755 71. RY*( 2) C 5 0.00487 1.18658 72. RY*( 3) C 5 0.00241 1.85931 73. RY*( 4) C 5 0.00101 1.45860 74. RY*( 5) C 5 0.00087 2.16826 75. RY*( 6) C 5 0.00038 2.72969 76. RY*( 7) C 5 0.00030 1.54357 77. RY*( 8) C 5 0.00010 2.67760 78. RY*( 9) C 5 0.00002 3.99465 79. RY*( 10) C 5 0.00001 2.65625 80. RY*( 1) C 6 0.00542 1.47589 81. RY*( 2) C 6 0.00367 0.95039 82. RY*( 3) C 6 0.00089 2.22901 83. RY*( 4) C 6 0.00065 0.90983 84. RY*( 5) C 6 0.00023 1.43573 85. RY*( 6) C 6 0.00008 2.65865 86. RY*( 7) C 6 0.00002 4.46796 87. RY*( 8) C 6 0.00002 2.08427 88. RY*( 9) C 6 0.00001 2.62211 89. RY*( 10) C 6 0.00002 2.64856 90. RY*( 1) H 7 0.00059 0.72924 91. RY*( 1) N 8 0.00268 1.09188 92. RY*( 2) N 8 0.00232 1.31118 93. RY*( 3) N 8 0.00016 1.26059 94. RY*( 4) N 8 0.00004 1.91088 95. RY*( 5) N 8 0.00000 4.05351 96. RY*( 6) N 8 0.00001 2.43553 97. RY*( 7) N 8 0.00000 2.12367 98. RY*( 8) N 8 0.00001 2.48563 99. RY*( 9) N 8 0.00000 2.52084 100. RY*( 10) N 8 0.00001 2.29530 101. RY*( 1) H 9 0.00098 0.75943 102. RY*( 1) H 10 0.00099 0.76014 103. RY*( 1) H 11 0.00058 0.72656 104. RY*( 1) H 12 0.00059 0.73450 105. RY*( 1) O 13 0.00214 1.26119 106. RY*( 2) O 13 0.00168 1.51231 107. RY*( 3) O 13 0.00005 1.58859 108. RY*( 4) O 13 0.00004 3.03831 109. RY*( 5) O 13 0.00004 2.54732 110. RY*( 6) O 13 0.00001 2.71521 111. RY*( 7) O 13 0.00000 2.25407 112. RY*( 8) O 13 0.00001 2.04551 113. RY*( 9) O 13 0.00001 3.19704 114. RY*( 10) O 13 0.00001 2.56643 115. RY*( 1) H 14 0.00102 0.76696 116. RY*( 1) H 15 0.00066 0.73336 117. BD*( 1) C 1 - C 2 0.02150 0.85826 118. BD*( 1) C 1 - C 6 0.01067 0.87992 119. BD*( 2) C 1 - C 6 0.34941 0.18744 122(v),127(v),83(g),33(g) 32(g),82(g) 120. BD*( 1) C 1 - H 15 0.00900 0.76168 121. BD*( 1) C 2 - C 3 0.02284 0.85847 122. BD*( 2) C 2 - C 3 0.37130 0.18609 119(v),127(v),53(g),46(g) 33(v),105(v),44(g),62(v) 123. BD*( 1) C 2 - O 13 0.01732 0.63419 124. BD*( 1) C 3 - C 4 0.01172 0.86811 125. BD*( 1) C 3 - H 12 0.00961 0.73481 126. BD*( 1) C 4 - C 5 0.01997 0.86029 127. BD*( 2) C 4 - C 5 0.36739 0.18955 119(v),122(v),63(g),73(g) 91(v),83(v),76(g) 128. BD*( 1) C 4 - H 11 0.00951 0.74460 129. BD*( 1) C 5 - C 6 0.02015 0.85610 130. BD*( 1) C 5 - N 8 0.01430 0.71406 131. BD*( 1) C 6 - H 7 0.00964 0.74709 132. BD*( 1) N 8 - H 9 0.00491 0.74522 133. BD*( 1) N 8 - H 10 0.00495 0.74548 134. BD*( 1) O 13 - H 14 0.00519 0.71049 ------------------------------- Total Lewis 56.62730 ( 97.6333%) Valence non-Lewis 1.27938 ( 2.2058%) Rydberg non-Lewis 0.09332 ( 0.1609%) ------------------------------- Total unit 1 58.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-COMPUTE-0-2\SP\RMP2-FC\6-31G(d)\C6H7N1O1\ZDANOVSKAIA\01-Jun-2 018\0\\#N MP2/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity \\4-aminophenol\\0,1\C\C,1,1.396590187\C,2,1.395922812,1,119.5898893\C ,3,1.395996732,2,120.121619,1,-1.06861123,0\C,4,1.399776809,3,120.8235 031,2,1.55925099,0\C,1,1.392006557,2,120.0309401,3,1.05115238,0\H,6,1. 088828975,1,119.4453419,2,179.5484944,0\N,5,1.411752365,6,120.6011149, 1,176.4830543,0\H,8,1.015746466,5,112.4674246,6,154.6927592,0\H,8,1.01 5737636,5,112.408453,6,31.15677825,0\H,4,1.088755565,5,119.7137945,6,1 79.1662715,0\H,3,1.08960999,4,119.5996131,5,-179.5234878,0\O,2,1.37857 6986,1,117.2032428,6,-179.8149566,0\H,13,0.972950653,2,108.1503121,1,1 79.4573719,0\H,1,1.086510473,2,118.9329267,3,179.990645,0\\Version=EM6 4L-G09RevD.01\State=1-A\HF=-360.5789601\MP2=-361.681191\RMSD=9.077e-09 \PG=C01 [X(C6H7N1O1)]\\@ THERE'S A SUCKER BORN EVERY MINUTE -- PHINEAS TAYLOR (P.T.) BARNUM Job cpu time: 0 days 0 hours 1 minutes 45.5 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jun 1 16:49:38 2018.