Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3548. 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. 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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: EM64W-G09RevD.01 13-Apr-2013 09-Mar-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\kvm12\3rdYearLabs\KVM_PYRIDINIUM_NBO.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # b3lyp/6-31g(d,p) pop=nbo geom=connectivity integral=grid=ultrafine s cf=conver=9 ---------------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1,40=1/1,7; 99/5=1,9=1/99; -------------- Pyridinium NBO -------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0. 1.19024 0.66692 C 0. 1.21171 -0.71675 C 0. 0. -1.41546 C 0. -1.21171 -0.71675 C 0. -1.19024 0.66692 H 0. 0. 2.32595 H 0. 2.07942 1.28561 H 0. 2.16343 -1.2347 H 0. 0. -2.5007 H 0. -2.16343 -1.2347 H 0. -2.07942 1.28561 N 0. 0. 1.30908 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.190243 0.666924 2 6 0 0.000000 1.211712 -0.716746 3 6 0 0.000000 0.000000 -1.415458 4 6 0 0.000000 -1.211712 -0.716746 5 6 0 0.000000 -1.190243 0.666924 6 1 0 0.000000 0.000000 2.325951 7 1 0 0.000000 2.079419 1.285610 8 1 0 0.000000 2.163433 -1.234697 9 1 0 0.000000 0.000000 -2.500702 10 1 0 0.000000 -2.163433 -1.234697 11 1 0 0.000000 -2.079419 1.285610 12 7 0 0.000000 0.000000 1.309077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383837 0.000000 3 C 2.398540 1.398730 0.000000 4 C 2.771990 2.423424 1.398730 0.000000 5 C 2.380486 2.771990 2.398540 1.383837 0.000000 6 H 2.041825 3.275096 3.741409 3.275096 2.041825 7 H 1.083239 2.182280 3.408776 3.852398 3.327681 8 H 2.136179 1.083534 2.170971 3.414656 3.855296 9 H 3.383864 2.156559 1.085244 2.156559 3.383864 10 H 3.855296 3.414656 2.170971 1.083534 2.136179 11 H 3.327681 3.852398 3.408776 2.182280 1.083239 12 N 1.352420 2.360552 2.724535 2.360552 1.352420 6 7 8 9 10 6 H 0.000000 7 H 2.325144 0.000000 8 H 4.166372 2.521707 0.000000 9 H 4.826653 4.319739 2.506633 0.000000 10 H 4.166372 4.934951 4.326866 2.506633 0.000000 11 H 2.325144 4.158838 4.934951 4.319739 2.521707 12 N 1.016874 2.079551 3.339346 3.809779 3.339346 11 12 11 H 0.000000 12 N 2.079551 0.000000 Stoichiometry C5H6N(1+) Framework group C2V[C2(HCNH),SGV(C4H4)] Deg. of freedom 11 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.190243 0.666924 2 6 0 0.000000 1.211712 -0.716746 3 6 0 0.000000 0.000000 -1.415458 4 6 0 0.000000 -1.211712 -0.716746 5 6 0 0.000000 -1.190243 0.666924 6 1 0 0.000000 0.000000 2.325951 7 1 0 0.000000 2.079419 1.285610 8 1 0 0.000000 2.163433 -1.234697 9 1 0 0.000000 0.000000 -2.500702 10 1 0 0.000000 -2.163433 -1.234697 11 1 0 0.000000 -2.079419 1.285610 12 7 0 0.000000 0.000000 1.309077 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7831654 5.6655317 2.8618721 Standard basis: 6-31G(d,p) (6D, 7F) There are 52 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 18 symmetry adapted cartesian basis functions of B1 symmetry. There are 38 symmetry adapted cartesian basis functions of B2 symmetry. There are 52 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 18 symmetry adapted basis functions of B1 symmetry. There are 38 symmetry adapted basis functions of B2 symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 215.9885737720 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 9.11D-04 NBF= 52 12 18 38 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 52 12 18 38 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (A2) (B1) (A2) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=33472662. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -248.668060917 A.U. after 15 cycles NFock= 15 Conv=0.23D-09 -V/T= 2.0101 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (B1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B1) (A2) (A2) (B1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (A2) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.63690 -10.45807 -10.45806 -10.41807 -10.40822 Alpha occ. eigenvalues -- -10.40821 -1.21399 -1.02631 -0.99321 -0.86406 Alpha occ. eigenvalues -- -0.85982 -0.79009 -0.70595 -0.69953 -0.66589 Alpha occ. eigenvalues -- -0.65086 -0.64062 -0.57739 -0.57433 -0.50847 Alpha occ. eigenvalues -- -0.47886 Alpha virt. eigenvalues -- -0.25841 -0.22034 -0.12817 -0.07316 -0.05980 Alpha virt. eigenvalues -- -0.04343 -0.03531 -0.00499 0.01205 0.06131 Alpha virt. eigenvalues -- 0.08174 0.09930 0.10521 0.22792 0.25360 Alpha virt. eigenvalues -- 0.31051 0.32155 0.34487 0.36223 0.38380 Alpha virt. eigenvalues -- 0.38782 0.39754 0.40258 0.41022 0.43119 Alpha virt. eigenvalues -- 0.45704 0.49004 0.59052 0.60567 0.61128 Alpha virt. eigenvalues -- 0.62264 0.63202 0.64883 0.70354 0.71889 Alpha virt. eigenvalues -- 0.76127 0.78771 0.86484 0.90177 0.94544 Alpha virt. eigenvalues -- 0.96121 1.01904 1.05306 1.05616 1.17129 Alpha virt. eigenvalues -- 1.17285 1.19579 1.19721 1.22933 1.27444 Alpha virt. eigenvalues -- 1.49193 1.52415 1.55290 1.67957 1.68147 Alpha virt. eigenvalues -- 1.74584 1.75802 1.76379 1.76529 1.77670 Alpha virt. eigenvalues -- 1.81692 1.87589 1.91155 2.06878 2.08232 Alpha virt. eigenvalues -- 2.13637 2.15860 2.16469 2.19600 2.20174 Alpha virt. eigenvalues -- 2.20811 2.22522 2.22923 2.26428 2.26479 Alpha virt. eigenvalues -- 2.27922 2.36176 2.39382 2.39821 2.45313 Alpha virt. eigenvalues -- 2.57584 2.60413 2.61735 2.83152 2.85810 Alpha virt. eigenvalues -- 2.90814 3.03118 3.03178 3.04319 3.17194 Alpha virt. eigenvalues -- 3.28334 3.32208 3.75444 3.86415 3.94837 Alpha virt. eigenvalues -- 3.98237 4.13668 4.22312 4.57601 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.712182 0.544372 -0.034422 -0.035865 -0.053536 -0.027770 2 C 0.544372 4.781444 0.514060 -0.018861 -0.035865 0.003909 3 C -0.034422 0.514060 4.757778 0.514060 -0.034422 -0.000051 4 C -0.035865 -0.018861 0.514060 4.781444 0.544372 0.003909 5 C -0.053536 -0.035865 -0.034422 0.544372 4.712182 -0.027770 6 H -0.027770 0.003909 -0.000051 0.003909 -0.027770 0.358365 7 H 0.382042 -0.024917 0.003233 0.000146 0.003086 -0.004808 8 H -0.034452 0.384663 -0.026777 0.003884 0.000292 -0.000105 9 H 0.004486 -0.034069 0.381148 -0.034069 0.004486 0.000013 10 H 0.000292 0.003884 -0.026777 0.384663 -0.034452 -0.000105 11 H 0.003086 0.000146 0.003233 -0.024917 0.382042 -0.004808 12 N 0.360816 -0.013199 -0.042681 -0.013199 0.360816 0.357177 7 8 9 10 11 12 1 C 0.382042 -0.034452 0.004486 0.000292 0.003086 0.360816 2 C -0.024917 0.384663 -0.034069 0.003884 0.000146 -0.013199 3 C 0.003233 -0.026777 0.381148 -0.026777 0.003233 -0.042681 4 C 0.000146 0.003884 -0.034069 0.384663 -0.024917 -0.013199 5 C 0.003086 0.000292 0.004486 -0.034452 0.382042 0.360816 6 H -0.004808 -0.000105 0.000013 -0.000105 -0.004808 0.357177 7 H 0.473724 -0.003077 -0.000107 0.000009 -0.000135 -0.040621 8 H -0.003077 0.487327 -0.004567 -0.000109 0.000009 0.003384 9 H -0.000107 -0.004567 0.496743 -0.004567 -0.000107 -0.000012 10 H 0.000009 -0.000109 -0.004567 0.487327 -0.003077 0.003384 11 H -0.000135 0.000009 -0.000107 -0.003077 0.473724 -0.040621 12 N -0.040621 0.003384 -0.000012 0.003384 -0.040621 6.537354 Mulliken charges: 1 1 C 0.178769 2 C -0.105565 3 C -0.008381 4 C -0.105565 5 C 0.178769 6 H 0.342044 7 H 0.211425 8 H 0.189528 9 H 0.190622 10 H 0.189528 11 H 0.211425 12 N -0.472599 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.390194 2 C 0.083963 3 C 0.182241 4 C 0.083963 5 C 0.390194 12 N -0.130555 Electronic spatial extent (au): = 433.1672 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.8723 Tot= 1.8723 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.4044 YY= -20.5270 ZZ= -16.7606 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.1738 YY= 3.7037 ZZ= 7.4701 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 13.2120 XYY= 0.0000 XXY= 0.0000 XXZ= 1.7580 XZZ= 0.0000 YZZ= 0.0000 YYZ= 2.8374 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.0052 YYYY= -204.4166 ZZZZ= -173.6014 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.7600 XXZZ= -51.4860 YYZZ= -64.6868 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.159885737720D+02 E-N=-9.985004127277D+02 KE= 2.461911103120D+02 Symmetry A1 KE= 1.602107794009D+02 Symmetry A2 KE= 2.340122799668D+00 Symmetry B1 KE= 5.025467429250D+00 Symmetry B2 KE= 7.861474068223D+01 ******************************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 Analyzing the SCF density Job title: Pyridinium NBO Storage needed: 43764 in NPA, 58119 in NBO ( 268434640 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99918 -10.32289 2 C 1 S Val( 2S) 0.95221 -0.40571 3 C 1 S Ryd( 3S) 0.00159 0.76053 4 C 1 S Ryd( 4S) 0.00008 3.79153 5 C 1 px Val( 2p) 0.89272 -0.33293 6 C 1 px Ryd( 3p) 0.00124 0.38493 7 C 1 py Val( 2p) 0.99144 -0.24983 8 C 1 py Ryd( 3p) 0.00563 0.70081 9 C 1 pz Val( 2p) 1.07427 -0.26272 10 C 1 pz Ryd( 3p) 0.00665 0.53559 11 C 1 dxy Ryd( 3d) 0.00081 1.69418 12 C 1 dxz Ryd( 3d) 0.00068 1.70627 13 C 1 dyz Ryd( 3d) 0.00123 2.34515 14 C 1 dx2y2 Ryd( 3d) 0.00063 2.12541 15 C 1 dz2 Ryd( 3d) 0.00062 2.24174 16 C 2 S Cor( 1S) 1.99912 -10.26443 17 C 2 S Val( 2S) 0.98865 -0.39722 18 C 2 S Ryd( 3S) 0.00068 0.97787 19 C 2 S Ryd( 4S) 0.00002 3.85855 20 C 2 px Val( 2p) 0.95417 -0.31078 21 C 2 px Ryd( 3p) 0.00024 0.42471 22 C 2 py Val( 2p) 1.19945 -0.26452 23 C 2 py Ryd( 3p) 0.00507 0.82182 24 C 2 pz Val( 2p) 1.08637 -0.25538 25 C 2 pz Ryd( 3p) 0.00477 0.60351 26 C 2 dxy Ryd( 3d) 0.00046 1.69915 27 C 2 dxz Ryd( 3d) 0.00040 1.72398 28 C 2 dyz Ryd( 3d) 0.00052 2.32735 29 C 2 dx2y2 Ryd( 3d) 0.00052 2.17755 30 C 2 dz2 Ryd( 3d) 0.00063 2.25330 31 C 3 S Cor( 1S) 1.99913 -10.27362 32 C 3 S Val( 2S) 0.99093 -0.39716 33 C 3 S Ryd( 3S) 0.00058 0.96774 34 C 3 S Ryd( 4S) 0.00003 3.85150 35 C 3 px Val( 2p) 0.84322 -0.30726 36 C 3 px Ryd( 3p) 0.00009 0.42494 37 C 3 py Val( 2p) 1.04571 -0.24039 38 C 3 py Ryd( 3p) 0.00423 0.50537 39 C 3 pz Val( 2p) 1.22952 -0.26779 40 C 3 pz Ryd( 3p) 0.00617 0.92304 41 C 3 dxy Ryd( 3d) 0.00046 1.72791 42 C 3 dxz Ryd( 3d) 0.00049 1.68094 43 C 3 dyz Ryd( 3d) 0.00070 2.23430 44 C 3 dx2y2 Ryd( 3d) 0.00040 2.19141 45 C 3 dz2 Ryd( 3d) 0.00072 2.30619 46 C 4 S Cor( 1S) 1.99912 -10.26443 47 C 4 S Val( 2S) 0.98865 -0.39722 48 C 4 S Ryd( 3S) 0.00068 0.97787 49 C 4 S Ryd( 4S) 0.00002 3.85855 50 C 4 px Val( 2p) 0.95417 -0.31078 51 C 4 px Ryd( 3p) 0.00024 0.42471 52 C 4 py Val( 2p) 1.19945 -0.26452 53 C 4 py Ryd( 3p) 0.00507 0.82182 54 C 4 pz Val( 2p) 1.08637 -0.25538 55 C 4 pz Ryd( 3p) 0.00477 0.60351 56 C 4 dxy Ryd( 3d) 0.00046 1.69915 57 C 4 dxz Ryd( 3d) 0.00040 1.72398 58 C 4 dyz Ryd( 3d) 0.00052 2.32735 59 C 4 dx2y2 Ryd( 3d) 0.00052 2.17755 60 C 4 dz2 Ryd( 3d) 0.00063 2.25330 61 C 5 S Cor( 1S) 1.99918 -10.32289 62 C 5 S Val( 2S) 0.95221 -0.40571 63 C 5 S Ryd( 3S) 0.00159 0.76053 64 C 5 S Ryd( 4S) 0.00008 3.79153 65 C 5 px Val( 2p) 0.89272 -0.33293 66 C 5 px Ryd( 3p) 0.00124 0.38493 67 C 5 py Val( 2p) 0.99144 -0.24983 68 C 5 py Ryd( 3p) 0.00563 0.70081 69 C 5 pz Val( 2p) 1.07427 -0.26272 70 C 5 pz Ryd( 3p) 0.00665 0.53559 71 C 5 dxy Ryd( 3d) 0.00081 1.69418 72 C 5 dxz Ryd( 3d) 0.00068 1.70627 73 C 5 dyz Ryd( 3d) 0.00123 2.34515 74 C 5 dx2y2 Ryd( 3d) 0.00063 2.12541 75 C 5 dz2 Ryd( 3d) 0.00062 2.24174 76 H 6 S Val( 1S) 0.51476 -0.05934 77 H 6 S Ryd( 2S) 0.00143 0.36252 78 H 6 px Ryd( 2p) 0.00027 2.02723 79 H 6 py Ryd( 2p) 0.00013 2.31335 80 H 6 pz Ryd( 2p) 0.00062 2.82979 81 H 7 S Val( 1S) 0.71397 -0.09384 82 H 7 S Ryd( 2S) 0.00053 0.36561 83 H 7 px Ryd( 2p) 0.00008 2.02041 84 H 7 py Ryd( 2p) 0.00034 2.67535 85 H 7 pz Ryd( 2p) 0.00015 2.46349 86 H 8 S Val( 1S) 0.70178 -0.06343 87 H 8 S Ryd( 2S) 0.00048 0.39264 88 H 8 px Ryd( 2p) 0.00008 2.04666 89 H 8 py Ryd( 2p) 0.00033 2.72962 90 H 8 pz Ryd( 2p) 0.00014 2.45260 91 H 9 S Val( 1S) 0.70719 -0.06366 92 H 9 S Ryd( 2S) 0.00057 0.39415 93 H 9 px Ryd( 2p) 0.00006 2.04417 94 H 9 py Ryd( 2p) 0.00005 2.34669 95 H 9 pz Ryd( 2p) 0.00044 2.84061 96 H 10 S Val( 1S) 0.70178 -0.06343 97 H 10 S Ryd( 2S) 0.00048 0.39264 98 H 10 px Ryd( 2p) 0.00008 2.04666 99 H 10 py Ryd( 2p) 0.00033 2.72962 100 H 10 pz Ryd( 2p) 0.00014 2.45260 101 H 11 S Val( 1S) 0.71397 -0.09384 102 H 11 S Ryd( 2S) 0.00053 0.36561 103 H 11 px Ryd( 2p) 0.00008 2.02041 104 H 11 py Ryd( 2p) 0.00034 2.67535 105 H 11 pz Ryd( 2p) 0.00015 2.46349 106 N 12 S Cor( 1S) 1.99937 -14.46171 107 N 12 S Val( 2S) 1.25149 -0.77664 108 N 12 S Ryd( 3S) 0.00022 1.20549 109 N 12 S Ryd( 4S) 0.00002 3.75698 110 N 12 px Val( 2p) 1.45193 -0.48744 111 N 12 px Ryd( 3p) 0.00050 0.55153 112 N 12 py Val( 2p) 1.31858 -0.48421 113 N 12 py Ryd( 3p) 0.00179 0.84380 114 N 12 pz Val( 2p) 1.44556 -0.49497 115 N 12 pz Ryd( 3p) 0.00381 1.17302 116 N 12 dxy Ryd( 3d) 0.00089 1.70890 117 N 12 dxz Ryd( 3d) 0.00030 1.64977 118 N 12 dyz Ryd( 3d) 0.00052 2.31723 119 N 12 dx2y2 Ryd( 3d) 0.00052 2.23626 120 N 12 dz2 Ryd( 3d) 0.00071 2.34495 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.07102 1.99918 3.91065 0.01916 5.92898 C 2 -0.24107 1.99912 4.22863 0.01331 6.24107 C 3 -0.12238 1.99913 4.10938 0.01386 6.12238 C 4 -0.24107 1.99912 4.22863 0.01331 6.24107 C 5 0.07102 1.99918 3.91065 0.01916 5.92898 H 6 0.48278 0.00000 0.51476 0.00246 0.51722 H 7 0.28493 0.00000 0.71397 0.00110 0.71507 H 8 0.29720 0.00000 0.70178 0.00103 0.70280 H 9 0.29169 0.00000 0.70719 0.00113 0.70831 H 10 0.29720 0.00000 0.70178 0.00103 0.70280 H 11 0.28493 0.00000 0.71397 0.00110 0.71507 N 12 -0.47623 1.99937 5.46756 0.00929 7.47623 ======================================================================= * Total * 1.00000 11.99510 29.90895 0.09595 42.00000 Natural Population -------------------------------------------------------- Core 11.99510 ( 99.9592% of 12) Valence 29.90895 ( 99.6965% of 30) Natural Minimal Basis 41.90405 ( 99.7716% of 42) Natural Rydberg Basis 0.09595 ( 0.2284% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.95)2p( 2.96)3p( 0.01) C 2 [core]2S( 0.99)2p( 3.24)3p( 0.01) C 3 [core]2S( 0.99)2p( 3.12)3p( 0.01) C 4 [core]2S( 0.99)2p( 3.24)3p( 0.01) C 5 [core]2S( 0.95)2p( 2.96)3p( 0.01) H 6 1S( 0.51) H 7 1S( 0.71) H 8 1S( 0.70) H 9 1S( 0.71) H 10 1S( 0.70) H 11 1S( 0.71) N 12 [core]2S( 1.25)2p( 4.22)3p( 0.01) 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 39.15214 2.84786 6 12 0 3 3 3 0.47 2(2) 1.90 39.15214 2.84786 6 12 0 3 3 3 0.47 3(1) 1.80 39.52446 2.47554 6 13 0 2 2 3 0.47 4(2) 1.80 39.52446 2.47554 6 13 0 2 2 3 0.47 5(1) 1.70 39.52446 2.47554 6 13 0 2 2 3 0.47 6(2) 1.70 39.52446 2.47554 6 13 0 2 2 3 0.47 7(1) 1.60 40.47150 1.52850 6 14 0 1 1 3 0.41 8(2) 1.60 40.47150 1.52850 6 14 0 1 1 3 0.41 9(1) 1.50 39.45935 2.54065 6 14 0 1 2 5 0.74 10(2) 1.50 40.77815 1.22185 6 15 0 0 0 3 0.47 11(3) 1.50 39.45935 2.54065 6 14 0 1 2 5 0.74 12(4) 1.50 40.77815 1.22185 6 15 0 0 0 3 0.47 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 11.99512 ( 99.959% of 12) Valence Lewis 28.78303 ( 95.943% of 30) ================== ============================ Total Lewis 40.77815 ( 97.091% of 42) ----------------------------------------------------- Valence non-Lewis 1.16111 ( 2.765% of 42) Rydberg non-Lewis 0.06074 ( 0.145% of 42) ================== ============================ Total non-Lewis 1.22185 ( 2.909% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98297) BD ( 1) C 1 - C 2 ( 50.42%) 0.7100* C 1 s( 38.50%)p 1.60( 61.46%)d 0.00( 0.04%) 0.0001 -0.6204 0.0024 -0.0030 0.0000 0.0000 -0.0141 -0.0331 0.7831 0.0046 0.0000 0.0000 -0.0053 -0.0002 -0.0193 ( 49.58%) 0.7042* C 2 s( 33.48%)p 1.99( 66.48%)d 0.00( 0.05%) 0.0000 -0.5785 0.0119 0.0002 0.0000 0.0000 0.0007 -0.0320 -0.8145 -0.0194 0.0000 0.0000 0.0047 0.0014 -0.0215 2. (1.98154) BD ( 1) C 1 - H 7 ( 64.26%) 0.8016* C 1 s( 33.44%)p 1.99( 66.52%)d 0.00( 0.04%) -0.0004 0.5780 0.0180 -0.0017 0.0000 0.0000 0.6665 -0.0183 0.4694 -0.0193 0.0000 0.0000 0.0164 -0.0089 0.0030 ( 35.74%) 0.5978* H 7 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0018 0.0000 -0.0209 -0.0128 3. (1.98862) BD ( 1) C 1 - N 12 ( 36.68%) 0.6057* C 1 s( 28.13%)p 2.55( 71.74%)d 0.00( 0.13%) -0.0001 0.5293 -0.0334 -0.0013 0.0000 0.0000 -0.7417 -0.0277 0.4042 0.0563 0.0000 0.0000 -0.0252 -0.0247 -0.0070 ( 63.32%) 0.7957* N 12 s( 36.56%)p 1.73( 63.41%)d 0.00( 0.03%) -0.0001 0.6046 -0.0037 0.0006 0.0000 0.0000 0.7069 0.0132 -0.3659 0.0187 0.0000 0.0000 -0.0107 -0.0129 0.0007 4. (1.82446) BD ( 2) C 1 - N 12 ( 28.54%) 0.5343* C 1 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 0.0000 0.0000 0.0000 0.0000 0.9991 0.0132 0.0000 0.0000 0.0000 0.0000 -0.0394 0.0102 0.0000 0.0000 0.0000 ( 71.46%) 0.8453* N 12 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.9999 0.0036 0.0000 0.0000 0.0000 0.0000 0.0077 -0.0128 0.0000 0.0000 0.0000 5. (1.98249) BD ( 1) C 2 - C 3 ( 50.26%) 0.7089* C 2 s( 34.72%)p 1.88( 65.23%)d 0.00( 0.04%) 0.0000 0.5892 -0.0066 0.0009 0.0000 0.0000 -0.6898 0.0068 -0.4184 -0.0371 0.0000 0.0000 0.0122 -0.0159 -0.0045 ( 49.74%) 0.7053* C 3 s( 34.45%)p 1.90( 65.51%)d 0.00( 0.04%) 0.0000 0.5869 -0.0086 0.0005 0.0000 0.0000 0.7063 0.0290 0.3934 -0.0234 0.0000 0.0000 0.0169 -0.0127 0.0004 6. (1.54875) BD ( 2) C 2 - C 3 ( 54.28%) 0.7367* C 2 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0080 0.0000 0.0000 0.0000 0.0000 -0.0228 0.0086 0.0000 0.0000 0.0000 ( 45.72%) 0.6762* C 3 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0036 0.0000 0.0000 0.0000 0.0000 0.0101 0.0241 0.0000 0.0000 0.0000 7. (1.97822) BD ( 1) C 2 - H 8 ( 64.83%) 0.8052* C 2 s( 31.78%)p 2.15( 68.19%)d 0.00( 0.03%) -0.0003 0.5636 0.0138 -0.0005 0.0000 0.0000 0.7228 -0.0181 -0.3989 0.0072 0.0000 0.0000 -0.0110 -0.0129 -0.0024 ( 35.17%) 0.5930* H 8 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0016 0.0000 -0.0208 0.0116 8. (1.98249) BD ( 1) C 3 - C 4 ( 49.74%) 0.7053* C 3 s( 34.45%)p 1.90( 65.51%)d 0.00( 0.04%) 0.0000 0.5869 -0.0086 0.0005 0.0000 0.0000 -0.7063 -0.0290 0.3934 -0.0234 0.0000 0.0000 -0.0169 -0.0127 0.0004 ( 50.26%) 0.7089* C 4 s( 34.72%)p 1.88( 65.23%)d 0.00( 0.04%) 0.0000 0.5892 -0.0066 0.0009 0.0000 0.0000 0.6898 -0.0068 -0.4184 -0.0371 0.0000 0.0000 -0.0122 -0.0159 -0.0045 9. (1.98140) BD ( 1) C 3 - H 9 ( 64.63%) 0.8040* C 3 s( 31.07%)p 2.22( 68.90%)d 0.00( 0.03%) 0.0003 -0.5572 -0.0131 0.0007 0.0000 0.0000 0.0000 0.0000 0.8298 -0.0199 0.0000 0.0000 0.0000 0.0011 -0.0183 ( 35.37%) 0.5947* H 9 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0018 0.0000 0.0000 -0.0242 10. (1.98297) BD ( 1) C 4 - C 5 ( 49.58%) 0.7042* C 4 s( 33.48%)p 1.99( 66.48%)d 0.00( 0.05%) 0.0000 0.5785 -0.0119 -0.0002 0.0000 0.0000 0.0007 -0.0320 0.8145 0.0194 0.0000 0.0000 0.0047 -0.0014 0.0215 ( 50.42%) 0.7100* C 5 s( 38.50%)p 1.60( 61.46%)d 0.00( 0.04%) -0.0001 0.6204 -0.0024 0.0030 0.0000 0.0000 -0.0141 -0.0331 -0.7831 -0.0046 0.0000 0.0000 -0.0053 0.0002 0.0193 11. (1.61444) BD ( 2) C 4 - C 5 ( 52.23%) 0.7227* C 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0068 0.0000 0.0000 0.0000 0.0000 0.0159 0.0191 0.0000 0.0000 0.0000 ( 47.77%) 0.6912* C 5 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0175 0.0000 0.0000 0.0000 0.0000 0.0153 -0.0196 0.0000 0.0000 0.0000 12. (1.97822) BD ( 1) C 4 - H 10 ( 64.83%) 0.8052* C 4 s( 31.78%)p 2.15( 68.19%)d 0.00( 0.03%) 0.0003 -0.5636 -0.0138 0.0005 0.0000 0.0000 0.7228 -0.0181 0.3989 -0.0072 0.0000 0.0000 -0.0110 0.0129 0.0024 ( 35.17%) 0.5930* H 10 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0016 0.0000 -0.0208 -0.0116 13. (1.98154) BD ( 1) C 5 - H 11 ( 64.26%) 0.8016* C 5 s( 33.44%)p 1.99( 66.52%)d 0.00( 0.04%) 0.0004 -0.5780 -0.0180 0.0017 0.0000 0.0000 0.6665 -0.0183 -0.4694 0.0193 0.0000 0.0000 0.0164 0.0089 -0.0030 ( 35.74%) 0.5978* H 11 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0018 0.0000 -0.0209 0.0128 14. (1.98862) BD ( 1) C 5 - N 12 ( 36.68%) 0.6057* C 5 s( 28.13%)p 2.55( 71.74%)d 0.00( 0.13%) -0.0001 0.5293 -0.0334 -0.0013 0.0000 0.0000 0.7417 0.0277 0.4042 0.0563 0.0000 0.0000 0.0252 -0.0247 -0.0070 ( 63.32%) 0.7957* N 12 s( 36.56%)p 1.73( 63.41%)d 0.00( 0.03%) -0.0001 0.6046 -0.0037 0.0006 0.0000 0.0000 -0.7069 -0.0132 -0.3659 0.0187 0.0000 0.0000 0.0107 -0.0129 0.0007 15. (1.98630) BD ( 1) H 6 - N 12 ( 25.41%) 0.5041* H 6 s( 99.88%)p 0.00( 0.12%) 0.9994 -0.0064 0.0000 0.0000 -0.0342 ( 74.59%) 0.8637* N 12 s( 26.82%)p 2.73( 73.15%)d 0.00( 0.02%) -0.0002 0.5178 0.0066 -0.0013 0.0000 0.0000 0.0000 0.0000 0.8553 -0.0091 0.0000 0.0000 0.0000 -0.0034 0.0153 16. (1.99918) 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 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99913) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 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 18. (1.99914) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99913) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 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 20. (1.99918) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99937) CR ( 1) N 12 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00574) RY*( 1) C 1 s( 0.04%)p99.99( 91.67%)d99.99( 8.29%) 0.0000 -0.0087 0.0182 0.0048 0.0000 0.0000 0.0406 0.5974 0.0160 0.7469 0.0000 0.0000 -0.2478 0.0835 0.1205 23. (0.00295) RY*( 2) C 1 s( 0.00%)p 1.00( 52.63%)d 0.90( 47.37%) 0.0000 0.0000 0.0000 0.0000 -0.0334 0.7247 0.0000 0.0000 0.0000 0.0000 -0.4763 0.4969 0.0000 0.0000 0.0000 24. (0.00270) RY*( 3) C 1 s( 0.88%)p99.99( 97.05%)d 2.34( 2.06%) 0.0000 0.0152 0.0918 -0.0129 0.0000 0.0000 -0.0409 0.7522 0.0439 -0.6334 0.0000 0.0000 -0.1247 0.0099 -0.0707 25. (0.00044) RY*( 4) C 1 s( 86.32%)p 0.01( 0.53%)d 0.15( 13.15%) 0.0000 0.0091 0.9286 0.0301 0.0000 0.0000 -0.0431 -0.0073 0.0077 0.0579 0.0000 0.0000 0.3163 0.1476 0.0981 26. (0.00036) RY*( 5) C 1 s( 0.00%)p 1.00( 37.87%)d 1.64( 62.13%) 0.0000 0.0000 0.0000 0.0000 -0.0047 -0.6154 0.0000 0.0000 0.0000 0.0000 -0.1239 0.7784 0.0000 0.0000 0.0000 27. (0.00020) RY*( 6) C 1 s( 9.08%)p 0.17( 1.53%)d 9.85( 89.39%) 0.0000 -0.0014 0.2756 0.1218 0.0000 0.0000 0.0186 -0.0756 -0.0252 0.0929 0.0000 0.0000 -0.3882 -0.4875 -0.7110 28. (0.00007) RY*( 7) C 1 s( 79.29%)p 0.02( 1.30%)d 0.24( 19.41%) 29. (0.00001) RY*( 8) C 1 s( 23.28%)p 0.26( 6.09%)d 3.03( 70.63%) 30. (0.00001) RY*( 9) C 1 s( 1.03%)p 2.03( 2.10%)d93.75( 96.87%) 31. (0.00000) RY*(10) C 1 s( 0.00%)p 1.00( 9.67%)d 9.34( 90.33%) 32. (0.00470) RY*( 1) C 2 s( 0.82%)p99.99( 93.00%)d 7.57( 6.18%) 0.0000 -0.0121 0.0895 0.0030 0.0000 0.0000 0.0329 0.7788 -0.0091 -0.5678 0.0000 0.0000 0.1934 0.0941 0.1247 33. (0.00237) RY*( 2) C 2 s( 0.07%)p99.99( 99.16%)d10.33( 0.77%) 0.0000 -0.0020 0.0203 -0.0180 0.0000 0.0000 -0.0137 0.5862 -0.0387 0.8039 0.0000 0.0000 0.0491 -0.0427 -0.0586 34. (0.00036) RY*( 3) C 2 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 0.0000 0.0000 0.0000 0.0000 0.0064 -0.0339 0.0000 0.0000 0.0000 0.0000 0.5954 0.8027 0.0000 0.0000 0.0000 35. (0.00023) RY*( 4) C 2 s( 86.07%)p 0.00( 0.27%)d 0.16( 13.67%) 0.0000 0.0025 0.9252 0.0687 0.0000 0.0000 -0.0134 -0.0385 0.0216 -0.0231 0.0000 0.0000 -0.0446 -0.1822 -0.3185 36. (0.00019) RY*( 5) C 2 s( 0.00%)p 1.00( 85.05%)d 0.18( 14.95%) 0.0000 0.0000 0.0000 0.0000 -0.0014 0.9222 0.0000 0.0000 0.0000 0.0000 -0.2909 0.2547 0.0000 0.0000 0.0000 37. (0.00007) RY*( 6) C 2 s( 12.05%)p 0.14( 1.67%)d 7.16( 86.28%) 38. (0.00004) RY*( 7) C 2 s( 36.06%)p 0.03( 1.20%)d 1.74( 62.74%) 39. (0.00001) RY*( 8) C 2 s( 10.07%)p 0.47( 4.76%)d 8.46( 85.17%) 40. (0.00000) RY*( 9) C 2 s( 0.00%)p 1.00( 14.89%)d 5.72( 85.11%) 41. (0.00001) RY*(10) C 2 s( 54.88%)p 0.00( 0.04%)d 0.82( 45.07%) 42. (0.00524) RY*( 1) C 3 s( 1.26%)p72.53( 91.68%)d 5.58( 7.05%) 0.0000 -0.0145 0.1097 0.0199 0.0000 0.0000 0.0000 0.0000 -0.0362 -0.9568 0.0000 0.0000 0.0000 -0.1072 -0.2430 43. (0.00270) RY*( 2) C 3 s( 0.00%)p 1.00( 98.86%)d 0.01( 1.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0382 0.9935 0.0000 0.0000 0.0000 0.0000 -0.1069 0.0000 0.0000 44. (0.00055) RY*( 3) C 3 s( 0.00%)p 1.00( 0.04%)d99.99( 99.96%) 0.0000 0.0000 0.0000 0.0000 -0.0102 0.0158 0.0000 0.0000 0.0000 0.0000 0.9998 0.0080 0.0000 0.0000 0.0000 45. (0.00015) RY*( 4) C 3 s( 91.69%)p 0.00( 0.24%)d 0.09( 8.07%) 0.0000 0.0053 0.9530 0.0937 0.0000 0.0000 0.0000 0.0000 0.0228 0.0433 0.0000 0.0000 0.0000 0.2344 0.1604 46. (0.00010) RY*( 5) C 3 s( 0.00%)p 1.00( 78.74%)d 0.27( 21.26%) 47. (0.00010) RY*( 6) C 3 s( 0.00%)p 1.00( 1.20%)d82.34( 98.80%) 48. (0.00005) RY*( 7) C 3 s( 55.91%)p 0.02( 1.03%)d 0.77( 43.06%) 49. (0.00000) RY*( 8) C 3 s( 0.00%)p 1.00( 21.29%)d 3.70( 78.71%) 50. (0.00001) RY*( 9) C 3 s( 49.48%)p 0.02( 1.12%)d 1.00( 49.39%) 51. (0.00001) RY*(10) C 3 s( 1.68%)p 3.55( 5.96%)d54.99( 92.36%) 52. (0.00470) RY*( 1) C 4 s( 0.82%)p99.99( 93.00%)d 7.57( 6.18%) 0.0000 -0.0121 0.0895 0.0030 0.0000 0.0000 -0.0329 -0.7788 -0.0091 -0.5678 0.0000 0.0000 -0.1934 0.0941 0.1247 53. (0.00237) RY*( 2) C 4 s( 0.07%)p99.99( 99.16%)d10.33( 0.77%) 0.0000 -0.0020 0.0203 -0.0180 0.0000 0.0000 0.0137 -0.5862 -0.0387 0.8039 0.0000 0.0000 -0.0491 -0.0427 -0.0586 54. (0.00036) RY*( 3) C 4 s( 0.00%)p 1.00( 0.64%)d99.99( 99.36%) 0.0000 0.0000 0.0000 0.0000 -0.0065 0.0799 0.0000 0.0000 0.0000 0.0000 -0.5554 0.8277 0.0000 0.0000 0.0000 55. (0.00023) RY*( 4) C 4 s( 86.07%)p 0.00( 0.27%)d 0.16( 13.67%) 0.0000 0.0025 0.9252 0.0687 0.0000 0.0000 0.0134 0.0385 0.0216 -0.0231 0.0000 0.0000 0.0446 -0.1822 -0.3185 56. (0.00020) RY*( 5) C 4 s( 0.00%)p 1.00( 84.53%)d 0.18( 15.47%) 0.0000 0.0000 0.0000 0.0000 -0.0025 0.9194 0.0000 0.0000 0.0000 0.0000 0.3619 0.1540 0.0000 0.0000 0.0000 57. (0.00007) RY*( 6) C 4 s( 12.05%)p 0.14( 1.67%)d 7.16( 86.28%) 58. (0.00004) RY*( 7) C 4 s( 36.06%)p 0.03( 1.20%)d 1.74( 62.74%) 59. (0.00001) RY*( 8) C 4 s( 1.66%)p 2.58( 4.28%)d56.84( 94.07%) 60. (0.00000) RY*( 9) C 4 s( 0.00%)p 1.00( 14.89%)d 5.72( 85.11%) 61. (0.00001) RY*(10) C 4 s( 63.30%)p 0.01( 0.53%)d 0.57( 36.17%) 62. (0.00574) RY*( 1) C 5 s( 0.04%)p99.99( 91.67%)d99.99( 8.29%) 0.0000 -0.0087 0.0182 0.0048 0.0000 0.0000 -0.0406 -0.5974 0.0160 0.7469 0.0000 0.0000 0.2478 0.0835 0.1205 63. (0.00270) RY*( 2) C 5 s( 0.88%)p99.99( 97.05%)d 2.34( 2.06%) 0.0000 0.0152 0.0918 -0.0129 0.0000 0.0000 0.0409 -0.7522 0.0439 -0.6334 0.0000 0.0000 0.1247 0.0099 -0.0707 64. (0.00186) RY*( 3) C 5 s( 0.00%)p 1.00( 52.31%)d 0.91( 47.69%) 0.0000 0.0000 0.0000 0.0000 0.0151 0.7231 0.0000 0.0000 0.0000 0.0000 0.4779 0.4985 0.0000 0.0000 0.0000 65. (0.00044) RY*( 4) C 5 s( 86.32%)p 0.01( 0.53%)d 0.15( 13.15%) 0.0000 0.0091 0.9286 0.0301 0.0000 0.0000 0.0431 0.0073 0.0077 0.0579 0.0000 0.0000 -0.3163 0.1476 0.0981 66. (0.00038) RY*( 5) C 5 s( 0.00%)p 1.00( 38.08%)d 1.63( 61.92%) 0.0000 0.0000 0.0000 0.0000 0.0025 -0.6171 0.0000 0.0000 0.0000 0.0000 0.1229 0.7772 0.0000 0.0000 0.0000 67. (0.00020) RY*( 6) C 5 s( 9.08%)p 0.17( 1.53%)d 9.85( 89.39%) 0.0000 -0.0014 0.2756 0.1218 0.0000 0.0000 -0.0186 0.0756 -0.0252 0.0929 0.0000 0.0000 0.3882 -0.4875 -0.7110 68. (0.00007) RY*( 7) C 5 s( 79.29%)p 0.02( 1.30%)d 0.24( 19.41%) 69. (0.00001) RY*( 8) C 5 s( 23.28%)p 0.26( 6.09%)d 3.03( 70.63%) 70. (0.00001) RY*( 9) C 5 s( 1.03%)p 2.03( 2.10%)d93.75( 96.87%) 71. (0.00000) RY*(10) C 5 s( 0.00%)p 1.00( 9.67%)d 9.34( 90.33%) 72. (0.00145) RY*( 1) H 6 s(100.00%)p 0.00( 0.00%) 0.0066 1.0000 0.0000 0.0000 0.0058 73. (0.00027) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 74. (0.00013) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 75. (0.00001) RY*( 4) H 6 s( 0.12%)p99.99( 99.88%) 76. (0.00053) RY*( 1) H 7 s( 99.47%)p 0.01( 0.53%) 0.0000 0.9974 0.0000 0.0681 0.0252 77. (0.00008) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 78. (0.00003) RY*( 3) H 7 s( 0.06%)p99.99( 99.94%) 79. (0.00001) RY*( 4) H 7 s( 0.53%)p99.99( 99.47%) 80. (0.00048) RY*( 1) H 8 s( 99.92%)p 0.00( 0.08%) -0.0011 0.9996 0.0000 0.0059 -0.0272 81. (0.00008) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 82. (0.00005) RY*( 3) H 8 s( 0.05%)p99.99( 99.95%) 83. (0.00001) RY*( 4) H 8 s( 0.08%)p99.99( 99.92%) 84. (0.00058) RY*( 1) H 9 s( 99.90%)p 0.00( 0.10%) -0.0010 0.9995 0.0000 0.0000 -0.0311 85. (0.00006) RY*( 2) H 9 s( 0.00%)p 1.00(100.00%) 86. (0.00005) RY*( 3) H 9 s( 0.00%)p 1.00(100.00%) 87. (0.00001) RY*( 4) H 9 s( 0.16%)p99.99( 99.84%) 88. (0.00048) RY*( 1) H 10 s( 99.92%)p 0.00( 0.08%) -0.0011 0.9996 0.0000 -0.0059 -0.0272 89. (0.00008) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 90. (0.00005) RY*( 3) H 10 s( 0.05%)p99.99( 99.95%) 91. (0.00001) RY*( 4) H 10 s( 0.08%)p99.99( 99.92%) 92. (0.00053) RY*( 1) H 11 s( 99.47%)p 0.01( 0.53%) 0.0000 0.9974 0.0000 -0.0681 0.0252 93. (0.00008) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 94. (0.00003) RY*( 3) H 11 s( 0.06%)p99.99( 99.94%) 95. (0.00001) RY*( 4) H 11 s( 0.53%)p99.99( 99.47%) 96. (0.00346) RY*( 1) N 12 s( 0.37%)p99.99( 86.65%)d34.79( 12.97%) 0.0000 0.0163 0.0583 0.0083 0.0000 0.0000 0.0000 0.0000 -0.0255 -0.9305 0.0000 0.0000 0.0000 0.1411 0.3314 97. (0.00148) RY*( 2) N 12 s( 0.00%)p 1.00( 92.19%)d 0.08( 7.81%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0137 0.9600 0.0000 0.0000 0.0000 0.0000 0.2795 0.0000 0.0000 98. (0.00098) RY*( 3) N 12 s( 0.00%)p 1.00( 0.53%)d99.99( 99.47%) 0.0000 0.0000 0.0000 0.0000 -0.0084 0.0720 0.0000 0.0000 0.0000 0.0000 0.9969 -0.0321 0.0000 0.0000 0.0000 99. (0.00061) RY*( 4) N 12 s( 0.00%)p 1.00( 82.82%)d 0.21( 17.18%) 0.0000 0.0000 0.0000 0.0000 -0.0079 0.9100 0.0000 0.0000 0.0000 0.0000 -0.0789 -0.4069 0.0000 0.0000 0.0000 100. (0.00015) RY*( 5) N 12 s( 74.77%)p 0.02( 1.51%)d 0.32( 23.72%) 0.0000 0.0073 0.8455 0.1809 0.0000 0.0000 0.0000 0.0000 -0.0072 0.1226 0.0000 0.0000 0.0000 0.4868 -0.0172 101. (0.00012) RY*( 6) N 12 s( 0.00%)p 1.00( 7.84%)d11.76( 92.16%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0198 -0.2793 0.0000 0.0000 0.0000 0.0000 0.9600 0.0000 0.0000 102. (0.00003) RY*( 7) N 12 s( 53.17%)p 0.06( 3.29%)d 0.82( 43.53%) 103. (0.00001) RY*( 8) N 12 s( 6.06%)p 1.28( 7.74%)d14.23( 86.20%) 104. (0.00000) RY*( 9) N 12 s( 0.00%)p 1.00( 16.68%)d 5.00( 83.32%) 105. (0.00000) RY*(10) N 12 s( 65.69%)p 0.01( 0.80%)d 0.51( 33.51%) 106. (0.01345) BD*( 1) C 1 - C 2 ( 49.58%) 0.7042* C 1 s( 38.50%)p 1.60( 61.46%)d 0.00( 0.04%) -0.0001 0.6204 -0.0024 0.0030 0.0000 0.0000 0.0141 0.0331 -0.7831 -0.0046 0.0000 0.0000 0.0053 0.0002 0.0193 ( 50.42%) -0.7100* C 2 s( 33.48%)p 1.99( 66.48%)d 0.00( 0.05%) 0.0000 0.5785 -0.0119 -0.0002 0.0000 0.0000 -0.0007 0.0320 0.8145 0.0194 0.0000 0.0000 -0.0047 -0.0014 0.0215 107. (0.00962) BD*( 1) C 1 - H 7 ( 35.74%) 0.5978* C 1 s( 33.44%)p 1.99( 66.52%)d 0.00( 0.04%) 0.0004 -0.5780 -0.0180 0.0017 0.0000 0.0000 -0.6665 0.0183 -0.4694 0.0193 0.0000 0.0000 -0.0164 0.0089 -0.0030 ( 64.26%) -0.8016* H 7 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0018 0.0000 0.0209 0.0128 108. (0.01981) BD*( 1) C 1 - N 12 ( 63.32%) 0.7957* C 1 s( 28.13%)p 2.55( 71.74%)d 0.00( 0.13%) -0.0001 0.5293 -0.0334 -0.0013 0.0000 0.0000 -0.7417 -0.0277 0.4042 0.0563 0.0000 0.0000 -0.0252 -0.0247 -0.0070 ( 36.68%) -0.6057* N 12 s( 36.56%)p 1.73( 63.41%)d 0.00( 0.03%) -0.0001 0.6046 -0.0037 0.0006 0.0000 0.0000 0.7069 0.0132 -0.3659 0.0187 0.0000 0.0000 -0.0107 -0.0129 0.0007 109. (0.51972) BD*( 2) C 1 - N 12 ( 71.46%) 0.8453* C 1 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 0.0000 0.0000 0.0000 0.0000 0.9991 0.0132 0.0000 0.0000 0.0000 0.0000 -0.0394 0.0102 0.0000 0.0000 0.0000 ( 28.54%) -0.5343* N 12 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.9999 0.0036 0.0000 0.0000 0.0000 0.0000 0.0077 -0.0128 0.0000 0.0000 0.0000 110. (0.01390) BD*( 1) C 2 - C 3 ( 49.74%) 0.7053* C 2 s( 34.72%)p 1.88( 65.23%)d 0.00( 0.04%) 0.0000 -0.5892 0.0066 -0.0009 0.0000 0.0000 0.6898 -0.0068 0.4184 0.0371 0.0000 0.0000 -0.0122 0.0159 0.0045 ( 50.26%) -0.7089* C 3 s( 34.45%)p 1.90( 65.51%)d 0.00( 0.04%) 0.0000 -0.5869 0.0086 -0.0005 0.0000 0.0000 -0.7063 -0.0290 -0.3934 0.0234 0.0000 0.0000 -0.0169 0.0127 -0.0004 111. (0.24958) BD*( 2) C 2 - C 3 ( 45.72%) 0.6762* C 2 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 -0.9997 0.0080 0.0000 0.0000 0.0000 0.0000 0.0228 -0.0086 0.0000 0.0000 0.0000 ( 54.28%) -0.7367* C 3 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 -0.9997 0.0036 0.0000 0.0000 0.0000 0.0000 -0.0101 -0.0241 0.0000 0.0000 0.0000 112. (0.00994) BD*( 1) C 2 - H 8 ( 35.17%) 0.5930* C 2 s( 31.78%)p 2.15( 68.19%)d 0.00( 0.03%) 0.0003 -0.5636 -0.0138 0.0005 0.0000 0.0000 -0.7228 0.0181 0.3989 -0.0072 0.0000 0.0000 0.0110 0.0129 0.0024 ( 64.83%) -0.8052* H 8 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0016 0.0000 0.0208 -0.0116 113. (0.01390) BD*( 1) C 3 - C 4 ( 50.26%) 0.7089* C 3 s( 34.45%)p 1.90( 65.51%)d 0.00( 0.04%) 0.0000 0.5869 -0.0086 0.0005 0.0000 0.0000 -0.7063 -0.0290 0.3934 -0.0234 0.0000 0.0000 -0.0169 -0.0127 0.0004 ( 49.74%) -0.7053* C 4 s( 34.72%)p 1.88( 65.23%)d 0.00( 0.04%) 0.0000 0.5892 -0.0066 0.0009 0.0000 0.0000 0.6898 -0.0068 -0.4184 -0.0371 0.0000 0.0000 -0.0122 -0.0159 -0.0045 114. (0.01065) BD*( 1) C 3 - H 9 ( 35.37%) 0.5947* C 3 s( 31.07%)p 2.22( 68.90%)d 0.00( 0.03%) -0.0003 0.5572 0.0131 -0.0007 0.0000 0.0000 0.0000 0.0000 -0.8298 0.0199 0.0000 0.0000 0.0000 -0.0011 0.0183 ( 64.63%) -0.8040* H 9 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0018 0.0000 0.0000 0.0242 115. (0.01345) BD*( 1) C 4 - C 5 ( 50.42%) 0.7100* C 4 s( 33.48%)p 1.99( 66.48%)d 0.00( 0.05%) 0.0000 0.5785 -0.0119 -0.0002 0.0000 0.0000 0.0007 -0.0320 0.8145 0.0194 0.0000 0.0000 0.0047 -0.0014 0.0215 ( 49.58%) -0.7042* C 5 s( 38.50%)p 1.60( 61.46%)d 0.00( 0.04%) -0.0001 0.6204 -0.0024 0.0030 0.0000 0.0000 -0.0141 -0.0331 -0.7831 -0.0046 0.0000 0.0000 -0.0053 0.0002 0.0193 116. (0.23349) BD*( 2) C 4 - C 5 ( 47.77%) 0.6912* C 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 -0.9997 0.0068 0.0000 0.0000 0.0000 0.0000 -0.0159 -0.0191 0.0000 0.0000 0.0000 ( 52.23%) -0.7227* C 5 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 -0.9995 0.0175 0.0000 0.0000 0.0000 0.0000 -0.0153 0.0196 0.0000 0.0000 0.0000 117. (0.00994) BD*( 1) C 4 - H 10 ( 35.17%) 0.5930* C 4 s( 31.78%)p 2.15( 68.19%)d 0.00( 0.03%) -0.0003 0.5636 0.0138 -0.0005 0.0000 0.0000 -0.7228 0.0181 -0.3989 0.0072 0.0000 0.0000 0.0110 -0.0129 -0.0024 ( 64.83%) -0.8052* H 10 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0016 0.0000 0.0208 0.0116 118. (0.00962) BD*( 1) C 5 - H 11 ( 35.74%) 0.5978* C 5 s( 33.44%)p 1.99( 66.52%)d 0.00( 0.04%) -0.0004 0.5780 0.0180 -0.0017 0.0000 0.0000 -0.6665 0.0183 0.4694 -0.0193 0.0000 0.0000 -0.0164 -0.0089 0.0030 ( 64.26%) -0.8016* H 11 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0018 0.0000 0.0209 -0.0128 119. (0.01981) BD*( 1) C 5 - N 12 ( 63.32%) 0.7957* C 5 s( 28.13%)p 2.55( 71.74%)d 0.00( 0.13%) -0.0001 0.5293 -0.0334 -0.0013 0.0000 0.0000 0.7417 0.0277 0.4042 0.0563 0.0000 0.0000 0.0252 -0.0247 -0.0070 ( 36.68%) -0.6057* N 12 s( 36.56%)p 1.73( 63.41%)d 0.00( 0.03%) -0.0001 0.6046 -0.0037 0.0006 0.0000 0.0000 -0.7069 -0.0132 -0.3659 0.0187 0.0000 0.0000 0.0107 -0.0129 0.0007 120. (0.01423) BD*( 1) H 6 - N 12 ( 74.59%) 0.8637* H 6 s( 99.88%)p 0.00( 0.12%) 0.9994 -0.0064 0.0000 0.0000 -0.0342 ( 25.41%) -0.5041* N 12 s( 26.82%)p 2.73( 73.15%)d 0.00( 0.02%) -0.0002 0.5178 0.0066 -0.0013 0.0000 0.0000 0.0000 0.0000 0.8553 -0.0091 0.0000 0.0000 0.0000 -0.0034 0.0153 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 2 179.1 90.0 176.6 90.0 2.5 2.2 90.0 3.0 3. BD ( 1) C 1 - N 12 61.7 270.0 59.1 270.0 2.6 115.7 90.0 2.6 4. BD ( 2) C 1 - N 12 61.7 270.0 90.0 0.0 90.0 90.0 0.0 90.0 5. BD ( 1) C 2 - C 3 120.0 270.0 123.7 270.0 3.7 63.3 90.0 3.3 6. BD ( 2) C 2 - C 3 120.0 270.0 90.0 0.0 90.0 90.0 0.0 90.0 8. BD ( 1) C 3 - C 4 60.0 270.0 63.3 270.0 3.3 123.7 90.0 3.7 10. BD ( 1) C 4 - C 5 0.9 90.0 2.2 270.0 3.0 176.6 270.0 2.5 11. BD ( 2) C 4 - C 5 0.9 90.0 90.0 0.0 90.0 90.0 0.0 90.0 14. BD ( 1) C 5 - N 12 61.7 90.0 59.1 90.0 2.6 115.7 270.0 2.6 109. BD*( 2) C 1 - N 12 61.7 270.0 90.0 0.0 90.0 90.0 0.0 90.0 111. BD*( 2) C 2 - C 3 120.0 270.0 90.0 0.0 90.0 90.0 0.0 90.0 116. BD*( 2) C 4 - C 5 0.9 90.0 90.0 0.0 90.0 90.0 0.0 90.0 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 / 42. RY*( 1) C 3 0.84 2.01 0.037 1. BD ( 1) C 1 - C 2 / 43. RY*( 2) C 3 1.43 1.44 0.041 1. BD ( 1) C 1 - C 2 / 96. RY*( 1) N 12 0.66 2.36 0.035 1. BD ( 1) C 1 - C 2 / 97. RY*( 2) N 12 1.06 1.94 0.041 1. BD ( 1) C 1 - C 2 /107. BD*( 1) C 1 - H 7 1.27 1.21 0.035 1. BD ( 1) C 1 - C 2 /108. BD*( 1) C 1 - N 12 0.80 1.20 0.028 1. BD ( 1) C 1 - C 2 /110. BD*( 1) C 2 - C 3 1.83 1.29 0.043 1. BD ( 1) C 1 - C 2 /112. BD*( 1) C 2 - H 8 1.02 1.24 0.032 1. BD ( 1) C 1 - C 2 /114. BD*( 1) C 3 - H 9 2.01 1.24 0.045 1. BD ( 1) C 1 - C 2 /120. BD*( 1) H 6 - N 12 2.64 1.17 0.050 2. BD ( 1) C 1 - H 7 / 32. RY*( 1) C 2 1.30 1.82 0.044 2. BD ( 1) C 1 - H 7 / 96. RY*( 1) N 12 0.96 2.18 0.041 2. BD ( 1) C 1 - H 7 /106. BD*( 1) C 1 - C 2 1.18 1.12 0.032 2. BD ( 1) C 1 - H 7 /110. BD*( 1) C 2 - C 3 3.31 1.12 0.054 2. BD ( 1) C 1 - H 7 /119. BD*( 1) C 5 - N 12 5.21 1.02 0.065 3. BD ( 1) C 1 - N 12 / 33. RY*( 2) C 2 1.33 1.58 0.041 3. BD ( 1) C 1 - N 12 / 62. RY*( 1) C 5 1.99 2.02 0.057 3. BD ( 1) C 1 - N 12 / 63. RY*( 2) C 5 0.97 1.51 0.034 3. BD ( 1) C 1 - N 12 /106. BD*( 1) C 1 - C 2 0.89 1.43 0.032 3. BD ( 1) C 1 - N 12 /112. BD*( 1) C 2 - H 8 1.47 1.38 0.040 3. BD ( 1) C 1 - N 12 /118. BD*( 1) C 5 - H 11 1.30 1.35 0.037 3. BD ( 1) C 1 - N 12 /119. BD*( 1) C 5 - N 12 2.10 1.33 0.047 3. BD ( 1) C 1 - N 12 /120. BD*( 1) H 6 - N 12 0.74 1.31 0.028 4. BD ( 2) C 1 - N 12 / 36. RY*( 5) C 2 0.72 1.15 0.027 4. BD ( 2) C 1 - N 12 / 64. RY*( 3) C 5 2.48 1.58 0.059 4. BD ( 2) C 1 - N 12 /111. BD*( 2) C 2 - C 3 6.98 0.40 0.048 4. BD ( 2) C 1 - N 12 /116. BD*( 2) C 4 - C 5 20.53 0.39 0.081 5. BD ( 1) C 2 - C 3 / 24. RY*( 3) C 1 1.68 1.35 0.043 5. BD ( 1) C 2 - C 3 / 52. RY*( 1) C 4 0.99 1.97 0.040 5. BD ( 1) C 2 - C 3 / 53. RY*( 2) C 4 1.11 1.42 0.036 5. BD ( 1) C 2 - C 3 /106. BD*( 1) C 1 - C 2 1.78 1.27 0.043 5. BD ( 1) C 2 - C 3 /107. BD*( 1) C 1 - H 7 2.49 1.19 0.049 5. BD ( 1) C 2 - C 3 /112. BD*( 1) C 2 - H 8 1.21 1.21 0.034 5. BD ( 1) C 2 - C 3 /113. BD*( 1) C 3 - C 4 1.68 1.27 0.041 5. BD ( 1) C 2 - C 3 /114. BD*( 1) C 3 - H 9 0.95 1.21 0.030 5. BD ( 1) C 2 - C 3 /117. BD*( 1) C 4 - H 10 2.18 1.21 0.046 6. BD ( 2) C 2 - C 3 / 26. RY*( 5) C 1 1.49 1.64 0.050 6. BD ( 2) C 2 - C 3 / 56. RY*( 5) C 4 1.07 1.04 0.034 6. BD ( 2) C 2 - C 3 /109. BD*( 2) C 1 - N 12 47.08 0.20 0.089 6. BD ( 2) C 2 - C 3 /116. BD*( 2) C 4 - C 5 16.09 0.27 0.062 7. BD ( 1) C 2 - H 8 / 22. RY*( 1) C 1 1.00 1.67 0.037 7. BD ( 1) C 2 - H 8 / 42. RY*( 1) C 3 1.17 1.80 0.041 7. BD ( 1) C 2 - H 8 /106. BD*( 1) C 1 - C 2 0.87 1.09 0.027 7. BD ( 1) C 2 - H 8 /108. BD*( 1) C 1 - N 12 4.91 0.99 0.062 7. BD ( 1) C 2 - H 8 /110. BD*( 1) C 2 - C 3 0.97 1.08 0.029 7. BD ( 1) C 2 - H 8 /113. BD*( 1) C 3 - C 4 3.47 1.08 0.055 8. BD ( 1) C 3 - C 4 / 32. RY*( 1) C 2 0.99 1.97 0.040 8. BD ( 1) C 3 - C 4 / 33. RY*( 2) C 2 1.11 1.42 0.036 8. BD ( 1) C 3 - C 4 / 63. RY*( 2) C 5 1.68 1.35 0.043 8. BD ( 1) C 3 - C 4 /110. BD*( 1) C 2 - C 3 1.68 1.27 0.041 8. BD ( 1) C 3 - C 4 /112. BD*( 1) C 2 - H 8 2.18 1.21 0.046 8. BD ( 1) C 3 - C 4 /114. BD*( 1) C 3 - H 9 0.95 1.21 0.030 8. BD ( 1) C 3 - C 4 /115. BD*( 1) C 4 - C 5 1.78 1.27 0.043 8. BD ( 1) C 3 - C 4 /117. BD*( 1) C 4 - H 10 1.21 1.21 0.034 8. BD ( 1) C 3 - C 4 /118. BD*( 1) C 5 - H 11 2.49 1.19 0.049 9. BD ( 1) C 3 - H 9 / 32. RY*( 1) C 2 1.09 1.79 0.039 9. BD ( 1) C 3 - H 9 / 52. RY*( 1) C 4 1.09 1.79 0.039 9. BD ( 1) C 3 - H 9 /106. BD*( 1) C 1 - C 2 3.73 1.09 0.057 9. BD ( 1) C 3 - H 9 /110. BD*( 1) C 2 - C 3 0.75 1.08 0.026 9. BD ( 1) C 3 - H 9 /113. BD*( 1) C 3 - C 4 0.75 1.08 0.026 9. BD ( 1) C 3 - H 9 /115. BD*( 1) C 4 - C 5 3.73 1.09 0.057 10. BD ( 1) C 4 - C 5 / 42. RY*( 1) C 3 0.84 2.01 0.037 10. BD ( 1) C 4 - C 5 / 43. RY*( 2) C 3 1.43 1.44 0.041 10. BD ( 1) C 4 - C 5 / 96. RY*( 1) N 12 0.66 2.36 0.035 10. BD ( 1) C 4 - C 5 / 97. RY*( 2) N 12 1.06 1.94 0.041 10. BD ( 1) C 4 - C 5 /113. BD*( 1) C 3 - C 4 1.83 1.29 0.043 10. BD ( 1) C 4 - C 5 /114. BD*( 1) C 3 - H 9 2.01 1.24 0.045 10. BD ( 1) C 4 - C 5 /117. BD*( 1) C 4 - H 10 1.02 1.24 0.032 10. BD ( 1) C 4 - C 5 /118. BD*( 1) C 5 - H 11 1.27 1.21 0.035 10. BD ( 1) C 4 - C 5 /119. BD*( 1) C 5 - N 12 0.80 1.20 0.028 10. BD ( 1) C 4 - C 5 /120. BD*( 1) H 6 - N 12 2.64 1.17 0.050 11. BD ( 2) C 4 - C 5 / 46. RY*( 5) C 3 1.11 1.12 0.035 11. BD ( 2) C 4 - C 5 / 99. RY*( 4) N 12 1.21 1.17 0.037 11. BD ( 2) C 4 - C 5 /109. BD*( 2) C 1 - N 12 15.41 0.22 0.054 11. BD ( 2) C 4 - C 5 /111. BD*( 2) C 2 - C 3 20.71 0.30 0.073 11. BD ( 2) C 4 - C 5 /116. BD*( 2) C 4 - C 5 1.31 0.29 0.018 12. BD ( 1) C 4 - H 10 / 42. RY*( 1) C 3 1.17 1.80 0.041 12. BD ( 1) C 4 - H 10 / 62. RY*( 1) C 5 1.00 1.67 0.037 12. BD ( 1) C 4 - H 10 /110. BD*( 1) C 2 - C 3 3.47 1.08 0.055 12. BD ( 1) C 4 - H 10 /113. BD*( 1) C 3 - C 4 0.97 1.08 0.029 12. BD ( 1) C 4 - H 10 /115. BD*( 1) C 4 - C 5 0.87 1.09 0.027 12. BD ( 1) C 4 - H 10 /119. BD*( 1) C 5 - N 12 4.91 0.99 0.062 13. BD ( 1) C 5 - H 11 / 52. RY*( 1) C 4 1.30 1.82 0.044 13. BD ( 1) C 5 - H 11 / 96. RY*( 1) N 12 0.96 2.18 0.041 13. BD ( 1) C 5 - H 11 /108. BD*( 1) C 1 - N 12 5.21 1.02 0.065 13. BD ( 1) C 5 - H 11 /113. BD*( 1) C 3 - C 4 3.31 1.12 0.054 13. BD ( 1) C 5 - H 11 /115. BD*( 1) C 4 - C 5 1.18 1.12 0.032 14. BD ( 1) C 5 - N 12 / 22. RY*( 1) C 1 1.99 2.02 0.057 14. BD ( 1) C 5 - N 12 / 24. RY*( 3) C 1 0.97 1.51 0.034 14. BD ( 1) C 5 - N 12 / 53. RY*( 2) C 4 1.33 1.58 0.041 14. BD ( 1) C 5 - N 12 /107. BD*( 1) C 1 - H 7 1.30 1.35 0.037 14. BD ( 1) C 5 - N 12 /108. BD*( 1) C 1 - N 12 2.10 1.33 0.047 14. BD ( 1) C 5 - N 12 /115. BD*( 1) C 4 - C 5 0.89 1.43 0.032 14. BD ( 1) C 5 - N 12 /117. BD*( 1) C 4 - H 10 1.47 1.38 0.040 14. BD ( 1) C 5 - N 12 /120. BD*( 1) H 6 - N 12 0.74 1.31 0.028 15. BD ( 1) H 6 - N 12 / 22. RY*( 1) C 1 1.25 1.85 0.043 15. BD ( 1) H 6 - N 12 / 62. RY*( 1) C 5 1.25 1.85 0.043 15. BD ( 1) H 6 - N 12 /106. BD*( 1) C 1 - C 2 2.95 1.26 0.054 15. BD ( 1) H 6 - N 12 /115. BD*( 1) C 4 - C 5 2.95 1.26 0.054 16. CR ( 1) C 1 / 33. RY*( 2) C 2 1.54 10.84 0.115 16. CR ( 1) C 1 / 76. RY*( 1) H 7 0.57 10.69 0.069 16. CR ( 1) C 1 / 97. RY*( 2) N 12 0.60 11.34 0.074 16. CR ( 1) C 1 /106. BD*( 1) C 1 - C 2 0.63 10.69 0.073 16. CR ( 1) C 1 /110. BD*( 1) C 2 - C 3 0.65 10.69 0.075 16. CR ( 1) C 1 /112. BD*( 1) C 2 - H 8 0.52 10.63 0.067 16. CR ( 1) C 1 /119. BD*( 1) C 5 - N 12 1.33 10.59 0.106 16. CR ( 1) C 1 /120. BD*( 1) H 6 - N 12 0.69 10.57 0.077 17. CR ( 1) C 2 / 22. RY*( 1) C 1 0.74 11.22 0.081 17. CR ( 1) C 2 / 24. RY*( 3) C 1 0.91 10.71 0.088 17. CR ( 1) C 2 / 43. RY*( 2) C 3 1.65 10.78 0.119 17. CR ( 1) C 2 / 80. RY*( 1) H 8 0.56 10.65 0.069 17. CR ( 1) C 2 /107. BD*( 1) C 1 - H 7 0.71 10.55 0.078 17. CR ( 1) C 2 /108. BD*( 1) C 1 - N 12 0.53 10.53 0.067 17. CR ( 1) C 2 /113. BD*( 1) C 3 - C 4 0.66 10.63 0.075 17. CR ( 1) C 2 /114. BD*( 1) C 3 - H 9 0.54 10.57 0.067 18. CR ( 1) C 3 / 33. RY*( 2) C 2 1.72 10.79 0.121 18. CR ( 1) C 3 / 53. RY*( 2) C 4 1.72 10.79 0.121 18. CR ( 1) C 3 / 84. RY*( 1) H 9 0.55 10.66 0.069 18. CR ( 1) C 3 /106. BD*( 1) C 1 - C 2 0.63 10.64 0.074 18. CR ( 1) C 3 /112. BD*( 1) C 2 - H 8 0.60 10.58 0.072 18. CR ( 1) C 3 /115. BD*( 1) C 4 - C 5 0.63 10.64 0.074 18. CR ( 1) C 3 /117. BD*( 1) C 4 - H 10 0.60 10.58 0.072 19. CR ( 1) C 4 / 43. RY*( 2) C 3 1.65 10.78 0.119 19. CR ( 1) C 4 / 62. RY*( 1) C 5 0.74 11.22 0.081 19. CR ( 1) C 4 / 63. RY*( 2) C 5 0.91 10.71 0.088 19. CR ( 1) C 4 / 88. RY*( 1) H 10 0.56 10.65 0.069 19. CR ( 1) C 4 /110. BD*( 1) C 2 - C 3 0.66 10.63 0.075 19. CR ( 1) C 4 /114. BD*( 1) C 3 - H 9 0.54 10.57 0.067 19. CR ( 1) C 4 /118. BD*( 1) C 5 - H 11 0.71 10.55 0.078 19. CR ( 1) C 4 /119. BD*( 1) C 5 - N 12 0.53 10.53 0.067 20. CR ( 1) C 5 / 53. RY*( 2) C 4 1.54 10.84 0.115 20. CR ( 1) C 5 / 92. RY*( 1) H 11 0.57 10.69 0.069 20. CR ( 1) C 5 / 97. RY*( 2) N 12 0.60 11.34 0.074 20. CR ( 1) C 5 /108. BD*( 1) C 1 - N 12 1.33 10.59 0.106 20. CR ( 1) C 5 /113. BD*( 1) C 3 - C 4 0.65 10.69 0.075 20. CR ( 1) C 5 /115. BD*( 1) C 4 - C 5 0.63 10.69 0.073 20. CR ( 1) C 5 /117. BD*( 1) C 4 - H 10 0.52 10.63 0.067 20. CR ( 1) C 5 /120. BD*( 1) H 6 - N 12 0.69 10.57 0.077 21. CR ( 1) N 12 / 24. RY*( 3) C 1 2.41 14.91 0.169 21. CR ( 1) N 12 / 63. RY*( 2) C 5 2.41 14.91 0.169 109. BD*( 2) C 1 - N 12 / 23. RY*( 2) C 1 3.76 1.25 0.120 109. BD*( 2) C 1 - N 12 / 36. RY*( 5) C 2 0.90 0.83 0.048 109. BD*( 2) C 1 - N 12 / 98. RY*( 3) N 12 0.88 1.95 0.072 109. BD*( 2) C 1 - N 12 / 99. RY*( 4) N 12 1.49 0.95 0.066 109. BD*( 2) C 1 - N 12 /111. BD*( 2) C 2 - C 3 50.24 0.08 0.090 109. BD*( 2) C 1 - N 12 /116. BD*( 2) C 4 - C 5 31.22 0.07 0.067 111. BD*( 2) C 2 - C 3 / 36. RY*( 5) C 2 1.45 0.75 0.083 111. BD*( 2) C 2 - C 3 / 46. RY*( 5) C 3 1.50 0.82 0.089 116. BD*( 2) C 4 - C 5 / 56. RY*( 5) C 4 1.46 0.77 0.087 116. BD*( 2) C 4 - C 5 / 66. RY*( 5) C 5 1.10 1.37 0.101 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C5H6N) 1. BD ( 1) C 1 - C 2 1.98297 -0.92652 120(v),114(v),110(g),43(v) 107(g),97(v),112(g),42(v) 108(g),96(v) 2. BD ( 1) C 1 - H 7 1.98154 -0.75116 119(v),110(v),32(v),106(g) 96(v) 3. BD ( 1) C 1 - N 12 1.98862 -1.06555 119(g),62(v),112(v),33(v) 118(v),63(v),106(g),120(g) 4. BD ( 2) C 1 - N 12 1.82446 -0.56810 116(v),111(v),64(v),36(v) 5. BD ( 1) C 2 - C 3 1.98249 -0.90379 107(v),117(v),106(g),24(v) 113(g),112(g),53(v),52(v) 114(g) 6. BD ( 2) C 2 - C 3 1.54875 -0.44892 109(v),116(v),26(v),56(v) 7. BD ( 1) C 2 - H 8 1.97822 -0.71854 108(v),113(v),42(v),22(v) 110(g),106(g) 8. BD ( 1) C 3 - C 4 1.98249 -0.90379 118(v),112(v),115(g),63(v) 110(g),117(g),33(v),32(v) 114(g) 9. BD ( 1) C 3 - H 9 1.98140 -0.71803 106(v),115(v),32(v),52(v) 110(g),113(g) 10. BD ( 1) C 4 - C 5 1.98297 -0.92652 120(v),114(v),113(g),43(v) 118(g),97(v),117(g),42(v) 119(g),96(v) 11. BD ( 2) C 4 - C 5 1.61444 -0.46666 111(v),109(v),99(v),116(g) 46(v) 12. BD ( 1) C 4 - H 10 1.97822 -0.71854 119(v),110(v),42(v),62(v) 113(g),115(g) 13. BD ( 1) C 5 - H 11 1.98154 -0.75116 108(v),113(v),52(v),115(g) 96(v) 14. BD ( 1) C 5 - N 12 1.98862 -1.06555 108(g),22(v),117(v),53(v) 107(v),24(v),115(g),120(g) 15. BD ( 1) H 6 - N 12 1.98630 -0.89233 106(v),115(v),22(v),62(v) 16. CR ( 1) C 1 1.99918 -10.32334 33(v),119(v),120(v),110(v) 106(g),97(v),76(v),112(v) 17. CR ( 1) C 2 1.99913 -10.26481 43(v),24(v),22(v),107(v) 113(v),80(v),114(v),108(v) 18. CR ( 1) C 3 1.99914 -10.27395 33(v),53(v),106(v),115(v) 112(v),117(v),84(v) 19. CR ( 1) C 4 1.99913 -10.26481 43(v),63(v),62(v),118(v) 110(v),88(v),114(v),119(v) 20. CR ( 1) C 5 1.99918 -10.32334 53(v),108(v),120(v),113(v) 115(g),97(v),92(v),117(v) 21. CR ( 1) N 12 1.99937 -14.46221 24(v),63(v) 22. RY*( 1) C 1 0.00574 0.95558 23. RY*( 2) C 1 0.00295 1.00708 24. RY*( 3) C 1 0.00270 0.44756 25. RY*( 4) C 1 0.00044 0.92509 26. RY*( 5) C 1 0.00036 1.19563 27. RY*( 6) C 1 0.00020 2.04891 28. RY*( 7) C 1 0.00007 3.61315 29. RY*( 8) C 1 0.00001 2.35645 30. RY*( 9) C 1 0.00001 2.12334 31. RY*( 10) C 1 0.00000 1.57807 32. RY*( 1) C 2 0.00470 1.06715 33. RY*( 2) C 2 0.00237 0.51515 34. RY*( 3) C 2 0.00036 1.73013 35. RY*( 4) C 2 0.00023 1.06878 36. RY*( 5) C 2 0.00019 0.58184 37. RY*( 6) C 2 0.00007 2.11876 38. RY*( 7) C 2 0.00004 2.91377 39. RY*( 8) C 2 0.00001 2.32023 40. RY*( 9) C 2 0.00000 1.53594 41. RY*( 10) C 2 0.00001 2.99703 42. RY*( 1) C 3 0.00524 1.08092 43. RY*( 2) C 3 0.00270 0.51750 44. RY*( 3) C 3 0.00055 1.72734 45. RY*( 4) C 3 0.00015 0.92199 46. RY*( 5) C 3 0.00010 0.65430 47. RY*( 6) C 3 0.00010 2.20844 48. RY*( 7) C 3 0.00005 3.28377 49. RY*( 8) C 3 0.00000 1.45141 50. RY*( 9) C 3 0.00001 2.81863 51. RY*( 10) C 3 0.00001 2.13018 52. RY*( 1) C 4 0.00470 1.06715 53. RY*( 2) C 4 0.00237 0.51515 54. RY*( 3) C 4 0.00036 1.72459 55. RY*( 4) C 4 0.00023 1.06878 56. RY*( 5) C 4 0.00020 0.58723 57. RY*( 6) C 4 0.00007 2.11876 58. RY*( 7) C 4 0.00004 2.91377 59. RY*( 8) C 4 0.00001 2.17028 60. RY*( 9) C 4 0.00000 1.53594 61. RY*( 10) C 4 0.00001 3.14698 62. RY*( 1) C 5 0.00574 0.95558 63. RY*( 2) C 5 0.00270 0.44756 64. RY*( 3) C 5 0.00186 1.01626 65. RY*( 4) C 5 0.00044 0.92509 66. RY*( 5) C 5 0.00038 1.19200 67. RY*( 6) C 5 0.00020 2.04891 68. RY*( 7) C 5 0.00007 3.61315 69. RY*( 8) C 5 0.00001 2.35645 70. RY*( 9) C 5 0.00001 2.12334 71. RY*( 10) C 5 0.00000 1.57807 72. RY*( 1) H 6 0.00145 0.36021 73. RY*( 2) H 6 0.00027 2.02723 74. RY*( 3) H 6 0.00013 2.31335 75. RY*( 4) H 6 0.00001 2.81661 76. RY*( 1) H 7 0.00053 0.36215 77. RY*( 2) H 7 0.00008 2.02041 78. RY*( 3) H 7 0.00003 2.43330 79. RY*( 4) H 7 0.00001 2.70232 80. RY*( 1) H 8 0.00048 0.38907 81. RY*( 2) H 8 0.00008 2.04666 82. RY*( 3) H 8 0.00005 2.33958 83. RY*( 4) H 8 0.00001 2.83977 84. RY*( 1) H 9 0.00058 0.38834 85. RY*( 2) H 9 0.00006 2.04417 86. RY*( 3) H 9 0.00005 2.34669 87. RY*( 4) H 9 0.00001 2.83985 88. RY*( 1) H 10 0.00048 0.38907 89. RY*( 2) H 10 0.00008 2.04666 90. RY*( 3) H 10 0.00005 2.33958 91. RY*( 4) H 10 0.00001 2.83977 92. RY*( 1) H 11 0.00053 0.36215 93. RY*( 2) H 11 0.00008 2.02041 94. RY*( 3) H 11 0.00003 2.43330 95. RY*( 4) H 11 0.00001 2.70232 96. RY*( 1) N 12 0.00346 1.43258 97. RY*( 2) N 12 0.00148 1.01366 98. RY*( 3) N 12 0.00098 1.70241 99. RY*( 4) N 12 0.00061 0.70220 100. RY*( 5) N 12 0.00015 1.27939 101. RY*( 6) N 12 0.00012 2.14157 102. RY*( 7) N 12 0.00003 2.60702 103. RY*( 8) N 12 0.00001 2.17090 104. RY*( 9) N 12 0.00000 1.50482 105. RY*( 10) N 12 0.00000 3.22419 106. BD*( 1) C 1 - C 2 0.01345 0.36730 107. BD*( 1) C 1 - H 7 0.00962 0.28659 108. BD*( 1) C 1 - N 12 0.01981 0.26858 109. BD*( 2) C 1 - N 12 0.51972 -0.24689 111(v),116(v),23(g),99(g) 36(v),98(g) 110. BD*( 1) C 2 - C 3 0.01390 0.36489 111. BD*( 2) C 2 - C 3 0.24958 -0.16845 116(v),109(v),46(g),36(g) 112. BD*( 1) C 2 - H 8 0.00994 0.30950 113. BD*( 1) C 3 - C 4 0.01390 0.36489 114. BD*( 1) C 3 - H 9 0.01065 0.31010 115. BD*( 1) C 4 - C 5 0.01345 0.36730 116. BD*( 2) C 4 - C 5 0.23349 -0.17792 111(v),109(v),56(g),66(g) 117. BD*( 1) C 4 - H 10 0.00994 0.30950 118. BD*( 1) C 5 - H 11 0.00962 0.28659 119. BD*( 1) C 5 - N 12 0.01981 0.26858 120. BD*( 1) H 6 - N 12 0.01423 0.24501 ------------------------------- Total Lewis 40.77815 ( 97.0908%) Valence non-Lewis 1.16111 ( 2.7646%) Rydberg non-Lewis 0.06074 ( 0.1446%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 1.00000 1|1| IMPERIAL COLLEGE-CHWS-274|SP|RB3LYP|6-31G(d,p)|C5H6N1(1+)|KVM12|0 9-Mar-2015|0||# b3lyp/6-31g(d,p) pop=nbo geom=connectivity integral=gr id=ultrafine scf=conver=9||Pyridinium NBO||1,1|C,0,0.,1.190243,0.66692 4|C,0,0.,1.211712,-0.716746|C,0,0.,0.,-1.415458|C,0,0.,-1.211712,-0.71 6746|C,0,0.,-1.190243,0.666924|H,0,0.,0.,2.325951|H,0,0.,2.079419,1.28 561|H,0,0.,2.163433,-1.234697|H,0,0.,0.,-2.500702|H,0,0.,-2.163433,-1. 234697|H,0,0.,-2.079419,1.28561|N,0,0.,0.,1.309077||Version=EM64W-G09R evD.01|State=1-A1|HF=-248.6680609|RMSD=2.320e-010|Dipole=0.,0.,0.73662 68|Quadrupole=-8.3074188,2.7535744,5.5538444,0.,0.,0.|PG=C02V [C2(H1C1 N1H1),SGV(C4H4)]||@ THE DIFFICULTY IN SCIENCE IS OFTEN NOT SO MUCH HOW TO MAKE A DISCOVERY BUT RATHER TO KNOW ONE HAS MADE IT. -- J. D. BERNAL Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 09 11:30:36 2015.