Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2320. 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 15-Dec-2014 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\pa2612\3rd year lab\pyridinum 2\PA_PYRIDINUM_energy.ch k Default route: MaxDisk=10GB ---------------------------------------------------------------------- # b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 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=2,38=5/2; 6/7=3,28=1,40=1/1,7; 99/5=1,9=1/99; ---------------- Pyridinum Energy ---------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0. 0. -1.41546 C 0. 1.21171 -0.71675 C 0. 1.19024 0.66692 C 0. -1.19024 0.66692 C 0. -1.21171 -0.71675 H 0. 0. -2.5007 H 0. 2.16343 -1.23469 H 0. 2.07942 1.28561 H 0. 0. 2.32595 H 0. -2.07942 1.28561 H 0. -2.16343 -1.23469 N 0. 0. 1.30908 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -1.415458 2 6 0 0.000000 1.211712 -0.716747 3 6 0 0.000000 1.190242 0.666924 4 6 0 0.000000 -1.190242 0.666924 5 6 0 0.000000 -1.211712 -0.716747 6 1 0 0.000000 0.000000 -2.500702 7 1 0 0.000000 2.163433 -1.234695 8 1 0 0.000000 2.079419 1.285610 9 1 0 0.000000 0.000000 2.325953 10 1 0 0.000000 -2.079419 1.285610 11 1 0 0.000000 -2.163433 -1.234695 12 7 0 0.000000 0.000000 1.309077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398729 0.000000 3 C 2.398539 1.383838 0.000000 4 C 2.398539 2.771990 2.380484 0.000000 5 C 1.398729 2.423424 2.771990 1.383838 0.000000 6 H 1.085244 2.156558 3.383863 3.383863 2.156558 7 H 2.170972 1.083533 2.136178 3.855294 3.414656 8 H 3.408776 2.182281 1.083240 3.327680 3.852399 9 H 3.741411 3.275098 2.041826 2.041826 3.275098 10 H 3.408776 3.852399 3.327680 1.083240 2.182281 11 H 2.170972 3.414656 3.855294 2.136178 1.083533 12 N 2.724535 2.360553 1.352419 1.352419 2.360553 6 7 8 9 10 6 H 0.000000 7 H 2.506634 0.000000 8 H 4.319739 2.521705 0.000000 9 H 4.826655 4.166372 2.325144 0.000000 10 H 4.319739 4.934950 4.158838 2.325144 0.000000 11 H 2.506634 4.326866 4.934950 4.166372 2.521705 12 N 3.809779 3.339344 2.079551 1.016876 2.079551 11 12 11 H 0.000000 12 N 3.339344 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 0.000000 -1.415458 2 6 0 0.000000 1.211712 -0.716747 3 6 0 0.000000 1.190242 0.666924 4 6 0 0.000000 -1.190242 0.666924 5 6 0 0.000000 -1.211712 -0.716747 6 1 0 0.000000 0.000000 -2.500702 7 1 0 0.000000 2.163433 -1.234695 8 1 0 0.000000 2.079419 1.285610 9 1 0 0.000000 0.000000 2.325953 10 1 0 0.000000 -2.079419 1.285610 11 1 0 0.000000 -2.163433 -1.234695 12 7 0 0.000000 0.000000 1.309077 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7831692 5.6655295 2.8618725 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 215.9885862315 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -248.668060917 A.U. after 13 cycles NFock= 13 Conv=0.40D-08 -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 0.34488 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 0.60566 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 -- 2.20810 2.22522 2.22923 2.26428 2.26479 Alpha virt. eigenvalues -- 2.27923 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 3.03117 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 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (B2)--O (A1)--O (A1)--O (B2)--O Eigenvalues -- -14.63690 -10.45807 -10.45806 -10.41807 -10.40822 1 1 C 1S 0.00000 0.00000 -0.00002 0.99208 0.00000 2 2S -0.00001 0.00000 -0.00038 0.04947 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.00008 0.00000 0.00000 -0.00036 5 2PZ 0.00000 0.00000 -0.00003 0.00042 0.00000 6 3S 0.00043 0.00000 0.00295 -0.01749 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00142 0.00000 0.00000 0.00221 9 3PZ 0.00024 0.00000 0.00188 -0.00432 0.00000 10 4XX 0.00000 0.00000 -0.00011 -0.00952 0.00000 11 4YY -0.00001 0.00000 0.00011 -0.00907 0.00000 12 4ZZ -0.00001 0.00000 0.00013 -0.00910 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00009 0.00000 0.00000 -0.00015 16 2 C 1S 0.00000 0.00414 0.00412 0.02693 0.70199 17 2S 0.00009 -0.00012 0.00011 0.00081 0.03518 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 -0.00003 -0.00001 0.00030 -0.00030 20 2PZ -0.00003 -0.00018 -0.00029 0.00013 0.00024 21 3S -0.00038 0.00444 -0.00032 0.00691 -0.01070 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00029 0.00026 0.00173 -0.00355 0.00200 24 3PZ -0.00014 0.00316 0.00036 0.00033 -0.00101 25 4XX 0.00000 -0.00013 -0.00009 -0.00045 -0.00677 26 4YY -0.00004 -0.00025 -0.00027 -0.00070 -0.00654 27 4ZZ -0.00008 -0.00028 -0.00035 -0.00060 -0.00644 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00006 -0.00002 0.00003 -0.00013 0.00000 31 3 C 1S 0.00004 0.70202 0.70193 -0.00020 -0.00443 32 2S 0.00020 0.03496 0.03434 -0.00012 -0.00049 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY -0.00028 -0.00081 -0.00071 0.00003 -0.00001 35 2PZ 0.00017 0.00018 0.00032 0.00007 0.00026 36 3S -0.00029 -0.00893 -0.00548 -0.00196 0.00406 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY -0.00003 0.00053 -0.00194 0.00080 -0.00090 39 3PZ -0.00028 0.00389 -0.00059 0.00059 -0.00139 40 4XX -0.00002 -0.00675 -0.00698 -0.00004 -0.00004 41 4YY 0.00012 -0.00637 -0.00614 0.00001 -0.00014 42 4ZZ 0.00009 -0.00639 -0.00636 0.00006 -0.00033 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ -0.00002 -0.00011 -0.00014 0.00002 0.00001 46 4 C 1S 0.00004 -0.70202 0.70193 -0.00020 0.00443 47 2S 0.00020 -0.03496 0.03434 -0.00012 0.00049 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00028 -0.00081 0.00071 -0.00003 -0.00001 50 2PZ 0.00017 -0.00018 0.00032 0.00007 -0.00026 51 3S -0.00029 0.00893 -0.00548 -0.00196 -0.00406 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY 0.00003 0.00053 0.00194 -0.00080 -0.00090 54 3PZ -0.00028 -0.00389 -0.00059 0.00059 0.00139 55 4XX -0.00002 0.00675 -0.00698 -0.00004 0.00004 56 4YY 0.00012 0.00637 -0.00614 0.00001 0.00014 57 4ZZ 0.00009 0.00639 -0.00636 0.00006 0.00033 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00002 -0.00011 0.00014 -0.00002 0.00001 61 5 C 1S 0.00000 -0.00414 0.00412 0.02693 -0.70199 62 2S 0.00009 0.00012 0.00011 0.00081 -0.03518 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 -0.00003 0.00001 -0.00030 -0.00030 65 2PZ -0.00003 0.00018 -0.00029 0.00013 -0.00024 66 3S -0.00038 -0.00444 -0.00032 0.00691 0.01070 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY -0.00029 0.00026 -0.00173 0.00355 0.00200 69 3PZ -0.00014 -0.00316 0.00036 0.00033 0.00101 70 4XX 0.00000 0.00013 -0.00009 -0.00045 0.00677 71 4YY -0.00004 0.00025 -0.00027 -0.00070 0.00654 72 4ZZ -0.00008 0.00028 -0.00035 -0.00060 0.00644 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ -0.00006 -0.00002 -0.00003 0.00013 0.00000 76 6 H 1S 0.00001 0.00000 0.00002 -0.00050 0.00000 77 2S 0.00005 0.00000 0.00064 0.00081 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 -0.00001 0.00000 0.00000 -0.00002 80 3PZ 0.00000 0.00000 -0.00002 -0.00019 0.00000 81 7 H 1S 0.00000 -0.00004 -0.00008 0.00004 -0.00034 82 2S -0.00011 0.00017 -0.00045 0.00072 0.00066 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY -0.00002 -0.00008 -0.00008 -0.00006 0.00012 85 3PZ 0.00000 -0.00002 0.00004 0.00005 -0.00006 86 8 H 1S -0.00003 -0.00046 -0.00018 -0.00002 0.00000 87 2S 0.00011 0.00030 0.00213 -0.00008 0.00021 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00008 0.00018 0.00013 0.00000 -0.00004 90 3PZ 0.00000 -0.00005 0.00002 -0.00003 -0.00003 91 9 H 1S 0.00032 0.00000 -0.00010 0.00003 0.00000 92 2S -0.00062 0.00000 -0.00047 0.00005 0.00000 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00023 0.00000 0.00000 0.00006 95 3PZ -0.00003 0.00000 -0.00021 -0.00001 0.00000 96 10 H 1S -0.00003 0.00046 -0.00018 -0.00002 0.00000 97 2S 0.00011 -0.00030 0.00213 -0.00008 -0.00021 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY -0.00008 0.00018 -0.00013 0.00000 -0.00004 100 3PZ 0.00000 0.00005 0.00002 -0.00003 0.00003 101 11 H 1S 0.00000 0.00004 -0.00008 0.00004 0.00034 102 2S -0.00011 -0.00017 -0.00045 0.00072 -0.00066 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00002 -0.00008 0.00008 0.00006 0.00012 105 3PZ 0.00000 0.00002 0.00004 0.00005 0.00006 106 12 N 1S 0.99262 0.00000 -0.00021 -0.00004 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0.00000 0.00000 0.00263 0.00000 0.00000 113 3PY 0.00000 0.00000 0.00000 0.00114 0.00000 114 3PZ 0.07175 0.03133 0.00000 0.00000 0.00045 115 4XX -0.00089 -0.00049 0.00000 0.00000 -0.00011 116 4YY -0.00121 -0.00166 0.00000 0.00000 -0.00006 117 4ZZ 0.00384 0.00253 0.00000 0.00000 0.00003 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 -0.00009 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 -0.00007 0.00000 96 97 98 99 100 96 10 H 1S 0.21570 97 2S 0.08464 0.08790 98 3PX 0.00000 0.00000 0.00017 99 3PY 0.00000 0.00000 0.00000 0.00046 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00022 101 11 H 1S -0.00001 -0.00059 0.00000 0.00000 0.00000 102 2S -0.00045 -0.00196 0.00000 0.00000 -0.00002 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 -0.00004 0.00000 0.00000 0.00000 106 12 N 1S 0.00000 0.00020 0.00000 0.00000 0.00000 107 2S -0.00013 -0.00308 0.00000 0.00000 0.00000 108 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PY -0.00044 -0.00560 0.00000 0.00002 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S -0.00373 -0.01356 0.00000 0.00000 0.00000 112 3PX 0.00000 0.00000 0.00008 0.00000 0.00000 113 3PY -0.00368 -0.01173 0.00000 0.00016 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 115 4XX 0.00000 0.00010 0.00000 0.00000 0.00000 116 4YY 0.00022 0.00084 0.00000 0.00001 0.00000 117 4ZZ -0.00001 -0.00030 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 101 102 103 104 105 101 11 H 1S 0.21558 102 2S 0.08863 0.09361 103 3PX 0.00000 0.00000 0.00016 104 3PY 0.00000 0.00000 0.00000 0.00048 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00023 106 12 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00010 0.00000 0.00000 0.00000 108 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PY 0.00000 0.00011 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00010 0.00000 0.00000 0.00000 111 3S 0.00005 0.00107 0.00000 0.00000 0.00000 112 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PY 0.00010 0.00121 0.00000 0.00000 0.00000 114 3PZ 0.00004 0.00064 0.00000 0.00000 0.00000 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 -0.00002 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 106 107 108 109 110 106 12 N 1S 2.05959 107 2S -0.02612 0.39515 108 2PX 0.00000 0.00000 0.58132 109 2PY 0.00000 0.00000 0.00000 0.51848 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.52729 111 3S -0.03648 0.36085 0.00000 0.00000 0.00000 112 3PX 0.00000 0.00000 0.20247 0.00000 0.00000 113 3PY 0.00000 0.00000 0.00000 0.11398 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.12902 115 4XX -0.00044 -0.01098 0.00000 0.00000 0.00000 116 4YY -0.00077 -0.00246 0.00000 0.00000 0.00000 117 4ZZ -0.00072 -0.00389 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 3S 0.56180 112 3PX 0.00000 0.26321 113 3PY 0.00000 0.00000 0.09687 114 3PZ 0.00000 0.00000 0.00000 0.12055 115 4XX -0.01307 0.00000 0.00000 0.00000 0.00096 116 4YY -0.00455 0.00000 0.00000 0.00000 0.00008 117 4ZZ -0.00324 0.00000 0.00000 0.00000 0.00007 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 4YY 0.00146 117 4ZZ -0.00026 0.00134 118 4XY 0.00000 0.00000 0.00115 119 4XZ 0.00000 0.00000 0.00000 0.00026 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00096 Gross orbital populations: 1 1 1 C 1S 1.99196 2 2S 0.73012 3 2PX 0.49068 4 2PY 0.76745 5 2PZ 0.78439 6 3S 0.51113 7 3PX 0.34585 8 3PY 0.15090 9 3PZ 0.23854 10 4XX -0.02453 11 4YY 0.00055 12 4ZZ 0.00148 13 4XY 0.00532 14 4XZ 0.00283 15 4YZ 0.01170 16 2 C 1S 1.99192 17 2S 0.71804 18 2PX 0.55022 19 2PY 0.77758 20 2PZ 0.75382 21 3S 0.53749 22 3PX 0.38292 23 3PY 0.23992 24 3PZ 0.15724 25 4XX -0.02447 26 4YY 0.00227 27 4ZZ 0.00087 28 4XY 0.00312 29 4XZ 0.00403 30 4YZ 0.01058 31 3 C 1S 1.99174 32 2S 0.73180 33 2PX 0.54812 34 2PY 0.71274 35 2PZ 0.78621 36 3S 0.38603 37 3PX 0.34478 38 3PY 0.11006 39 3PZ 0.19903 40 4XX -0.02558 41 4YY 0.00197 42 4ZZ 0.00156 43 4XY 0.00630 44 4XZ 0.00668 45 4YZ 0.01980 46 4 C 1S 1.99174 47 2S 0.73180 48 2PX 0.54812 49 2PY 0.71274 50 2PZ 0.78621 51 3S 0.38603 52 3PX 0.34478 53 3PY 0.11006 54 3PZ 0.19903 55 4XX -0.02558 56 4YY 0.00197 57 4ZZ 0.00156 58 4XY 0.00630 59 4XZ 0.00668 60 4YZ 0.01980 61 5 C 1S 1.99192 62 2S 0.71804 63 2PX 0.55022 64 2PY 0.77758 65 2PZ 0.75382 66 3S 0.53749 67 3PX 0.38292 68 3PY 0.23992 69 3PZ 0.15724 70 4XX -0.02447 71 4YY 0.00227 72 4ZZ 0.00087 73 4XY 0.00312 74 4XZ 0.00403 75 4YZ 0.01058 76 6 H 1S 0.52692 77 2S 0.26962 78 3PX 0.00198 79 3PY 0.00177 80 3PZ 0.00909 81 7 H 1S 0.52520 82 2S 0.27208 83 3PX 0.00234 84 3PY 0.00736 85 3PZ 0.00350 86 8 H 1S 0.52516 87 2S 0.25050 88 3PX 0.00234 89 3PY 0.00689 90 3PZ 0.00368 91 9 H 1S 0.50274 92 2S 0.13003 93 3PX 0.00564 94 3PY 0.00339 95 3PZ 0.01615 96 10 H 1S 0.52516 97 2S 0.25050 98 3PX 0.00234 99 3PY 0.00689 100 3PZ 0.00368 101 11 H 1S 0.52520 102 2S 0.27208 103 3PX 0.00234 104 3PY 0.00736 105 3PZ 0.00350 106 12 N 1S 1.99167 107 2S 0.78055 108 2PX 0.85528 109 2PY 0.84462 110 2PZ 0.84858 111 3S 0.89280 112 3PX 0.57951 113 3PY 0.29383 114 3PZ 0.38787 115 4XX -0.02552 116 4YY 0.00441 117 4ZZ -0.00192 118 4XY 0.00943 119 4XZ 0.00179 120 4YZ 0.00970 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.757778 0.514060 -0.034422 -0.034422 0.514060 0.381148 2 C 0.514060 4.781443 0.544372 -0.035865 -0.018861 -0.034069 3 C -0.034422 0.544372 4.712183 -0.053536 -0.035865 0.004486 4 C -0.034422 -0.035865 -0.053536 4.712183 0.544372 0.004486 5 C 0.514060 -0.018861 -0.035865 0.544372 4.781443 -0.034069 6 H 0.381148 -0.034069 0.004486 0.004486 -0.034069 0.496743 7 H -0.026777 0.384663 -0.034452 0.000292 0.003884 -0.004567 8 H 0.003233 -0.024917 0.382042 0.003086 0.000146 -0.000107 9 H -0.000051 0.003909 -0.027770 -0.027770 0.003909 0.000013 10 H 0.003233 0.000146 0.003086 0.382042 -0.024917 -0.000107 11 H -0.026777 0.003884 0.000292 -0.034452 0.384663 -0.004567 12 N -0.042681 -0.013199 0.360817 0.360817 -0.013199 -0.000012 7 8 9 10 11 12 1 C -0.026777 0.003233 -0.000051 0.003233 -0.026777 -0.042681 2 C 0.384663 -0.024917 0.003909 0.000146 0.003884 -0.013199 3 C -0.034452 0.382042 -0.027770 0.003086 0.000292 0.360817 4 C 0.000292 0.003086 -0.027770 0.382042 -0.034452 0.360817 5 C 0.003884 0.000146 0.003909 -0.024917 0.384663 -0.013199 6 H -0.004567 -0.000107 0.000013 -0.000107 -0.004567 -0.000012 7 H 0.487327 -0.003077 -0.000105 0.000009 -0.000109 0.003384 8 H -0.003077 0.473724 -0.004808 -0.000135 0.000009 -0.040621 9 H -0.000105 -0.004808 0.358365 -0.004808 -0.000105 0.357177 10 H 0.000009 -0.000135 -0.004808 0.473724 -0.003077 -0.040621 11 H -0.000109 0.000009 -0.000105 -0.003077 0.487327 0.003384 12 N 0.003384 -0.040621 0.357177 -0.040621 0.003384 6.537353 Mulliken charges: 1 1 C -0.008382 2 C -0.105564 3 C 0.178768 4 C 0.178768 5 C -0.105564 6 H 0.190622 7 H 0.189528 8 H 0.211425 9 H 0.342045 10 H 0.211425 11 H 0.189528 12 N -0.472598 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.182240 2 C 0.083964 3 C 0.390193 4 C 0.390193 5 C 0.083964 12 N -0.130554 Electronic spatial extent (au): = 433.1671 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= 3.7036 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= 13.2121 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= -204.4164 ZZZZ= -173.6013 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= 2.159885862315D+02 E-N=-9.985004368012D+02 KE= 2.461911101313D+02 Symmetry A1 KE= 1.602107772461D+02 Symmetry A2 KE= 2.340122594242D+00 Symmetry B1 KE= 5.025467459430D+00 Symmetry B2 KE= 7.861474283146D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.636900 21.955753 2 (B2)--O -10.458073 15.881387 3 (A1)--O -10.458062 15.880043 4 (A1)--O -10.418065 15.880699 5 (B2)--O -10.408223 15.879621 6 (A1)--O -10.408209 15.881301 7 (A1)--O -1.213994 1.925748 8 (A1)--O -1.026306 1.624847 9 (B2)--O -0.993206 1.710507 10 (A1)--O -0.864059 1.613257 11 (B2)--O -0.859820 1.633093 12 (A1)--O -0.790092 1.277434 13 (B2)--O -0.705949 1.536601 14 (A1)--O -0.699528 1.384846 15 (A1)--O -0.665891 1.246257 16 (B2)--O -0.650855 1.253466 17 (B1)--O -0.640619 1.272454 18 (B2)--O -0.577391 1.412697 19 (A1)--O -0.574327 1.435203 20 (B1)--O -0.508471 1.240280 21 (A2)--O -0.478861 1.170061 22 (B1)--V -0.258412 1.578140 23 (A2)--V -0.220343 1.413755 24 (A1)--V -0.128169 1.051216 25 (B1)--V -0.073163 1.755231 26 (A1)--V -0.059801 1.099235 27 (B2)--V -0.043430 1.025900 28 (A1)--V -0.035311 1.470052 29 (B2)--V -0.004986 1.370211 30 (A1)--V 0.012046 1.303618 31 (A1)--V 0.061311 1.531468 32 (B2)--V 0.081738 1.730888 33 (B2)--V 0.099297 1.591994 34 (A1)--V 0.105213 1.609366 35 (B2)--V 0.227921 1.389520 36 (A1)--V 0.253600 1.890109 37 (B1)--V 0.310508 1.989805 38 (B2)--V 0.321550 2.108319 39 (A1)--V 0.344875 2.347759 40 (A1)--V 0.362233 2.140646 41 (A2)--V 0.383796 1.979101 42 (A1)--V 0.387825 2.139479 43 (B1)--V 0.397544 2.044968 44 (B2)--V 0.402575 2.231672 45 (A1)--V 0.410217 2.004705 46 (B2)--V 0.431194 2.384157 47 (A2)--V 0.457042 2.143278 48 (B1)--V 0.490043 2.277602 49 (B1)--V 0.590521 2.572851 50 (A1)--V 0.605665 2.748849 51 (B2)--V 0.611280 2.490027 52 (A1)--V 0.622638 2.473893 53 (A1)--V 0.632019 2.557131 54 (B2)--V 0.648835 2.414531 55 (B2)--V 0.703536 2.649236 56 (A1)--V 0.718893 2.443802 57 (A1)--V 0.761268 2.395570 58 (B2)--V 0.787714 2.633225 59 (B2)--V 0.864839 2.103506 60 (A1)--V 0.901770 2.262992 61 (A1)--V 0.945436 2.190657 62 (B2)--V 0.961212 2.311392 63 (A2)--V 1.019037 2.410570 64 (B1)--V 1.053064 2.375048 65 (A1)--V 1.056158 2.390380 66 (B1)--V 1.171288 2.512648 67 (A2)--V 1.172852 2.514215 68 (A2)--V 1.195788 2.565269 69 (B1)--V 1.197209 2.560522 70 (B2)--V 1.229333 2.504634 71 (A1)--V 1.274441 2.701037 72 (A1)--V 1.491926 2.802350 73 (A1)--V 1.524147 2.923481 74 (B2)--V 1.552899 3.146850 75 (B2)--V 1.679567 3.315707 76 (A1)--V 1.681475 3.307620 77 (A1)--V 1.745837 3.336383 78 (A2)--V 1.758024 3.034950 79 (A1)--V 1.763794 3.217424 80 (B1)--V 1.765290 3.038617 81 (B2)--V 1.776703 3.354764 82 (B1)--V 1.816924 2.999344 83 (B2)--V 1.875892 3.521418 84 (A1)--V 1.911547 3.632738 85 (B1)--V 2.068776 3.530489 86 (A2)--V 2.082323 3.568660 87 (B2)--V 2.136373 3.542780 88 (B1)--V 2.158602 3.273228 89 (A1)--V 2.164694 3.581249 90 (A2)--V 2.195998 3.328983 91 (B2)--V 2.201735 3.533807 92 (B1)--V 2.208105 3.340321 93 (B2)--V 2.225224 3.616269 94 (A1)--V 2.229231 3.865917 95 (A1)--V 2.264281 4.057371 96 (B2)--V 2.264787 3.995142 97 (A1)--V 2.279226 3.955321 98 (B2)--V 2.361758 3.925245 99 (A2)--V 2.393819 3.605803 100 (B1)--V 2.398213 3.621931 101 (A2)--V 2.453128 3.968496 102 (B1)--V 2.575836 3.863461 103 (B2)--V 2.604132 4.211121 104 (A1)--V 2.617346 4.348915 105 (A1)--V 2.831523 4.509147 106 (B2)--V 2.858103 4.519838 107 (A1)--V 2.908137 5.107903 108 (A1)--V 3.031173 5.214445 109 (B2)--V 3.031777 4.841514 110 (A1)--V 3.043192 4.924395 111 (B2)--V 3.171942 5.103277 112 (A1)--V 3.283336 5.580395 113 (B2)--V 3.322081 5.441075 114 (A1)--V 3.754436 6.116401 115 (A1)--V 3.864148 10.122370 116 (B2)--V 3.948365 10.123527 117 (A1)--V 3.982374 10.170656 118 (A1)--V 4.136677 9.764216 119 (B2)--V 4.223116 9.848755 120 (A1)--V 4.576012 9.877907 Total kinetic energy from orbitals= 2.461911101313D+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 Analyzing the SCF density Job title: Pyridinum Energy 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) 1.99913 -10.27362 2 C 1 S Val( 2S) 0.99093 -0.39716 3 C 1 S Ryd( 3S) 0.00058 0.96775 4 C 1 S Ryd( 4S) 0.00003 3.85150 5 C 1 px Val( 2p) 0.84322 -0.30726 6 C 1 px Ryd( 3p) 0.00009 0.42494 7 C 1 py Val( 2p) 1.04572 -0.24039 8 C 1 py Ryd( 3p) 0.00423 0.50537 9 C 1 pz Val( 2p) 1.22952 -0.26779 10 C 1 pz Ryd( 3p) 0.00617 0.92304 11 C 1 dxy Ryd( 3d) 0.00046 1.72791 12 C 1 dxz Ryd( 3d) 0.00049 1.68094 13 C 1 dyz Ryd( 3d) 0.00070 2.23430 14 C 1 dx2y2 Ryd( 3d) 0.00040 2.19141 15 C 1 dz2 Ryd( 3d) 0.00072 2.30619 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 2.32734 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) 1.99918 -10.32289 32 C 3 S Val( 2S) 0.95221 -0.40571 33 C 3 S Ryd( 3S) 0.00159 0.76053 34 C 3 S Ryd( 4S) 0.00008 3.79153 35 C 3 px Val( 2p) 0.89272 -0.33293 36 C 3 px Ryd( 3p) 0.00124 0.38493 37 C 3 py Val( 2p) 0.99144 -0.24983 38 C 3 py Ryd( 3p) 0.00563 0.70081 39 C 3 pz Val( 2p) 1.07427 -0.26272 40 C 3 pz Ryd( 3p) 0.00665 0.53559 41 C 3 dxy Ryd( 3d) 0.00081 1.69418 42 C 3 dxz Ryd( 3d) 0.00068 1.70627 43 C 3 dyz Ryd( 3d) 0.00123 2.34515 44 C 3 dx2y2 Ryd( 3d) 0.00063 2.12541 45 C 3 dz2 Ryd( 3d) 0.00062 2.24174 46 C 4 S Cor( 1S) 1.99918 -10.32289 47 C 4 S Val( 2S) 0.95221 -0.40571 48 C 4 S Ryd( 3S) 0.00159 0.76053 49 C 4 S Ryd( 4S) 0.00008 3.79153 50 C 4 px Val( 2p) 0.89272 -0.33293 51 C 4 px Ryd( 3p) 0.00124 0.38493 52 C 4 py Val( 2p) 0.99144 -0.24983 53 C 4 py Ryd( 3p) 0.00563 0.70081 54 C 4 pz Val( 2p) 1.07427 -0.26272 55 C 4 pz Ryd( 3p) 0.00665 0.53559 56 C 4 dxy Ryd( 3d) 0.00081 1.69418 57 C 4 dxz Ryd( 3d) 0.00068 1.70627 58 C 4 dyz Ryd( 3d) 0.00123 2.34515 59 C 4 dx2y2 Ryd( 3d) 0.00063 2.12541 60 C 4 dz2 Ryd( 3d) 0.00062 2.24174 61 C 5 S Cor( 1S) 1.99912 -10.26443 62 C 5 S Val( 2S) 0.98865 -0.39722 63 C 5 S Ryd( 3S) 0.00068 0.97787 64 C 5 S Ryd( 4S) 0.00002 3.85855 65 C 5 px Val( 2p) 0.95417 -0.31078 66 C 5 px Ryd( 3p) 0.00024 0.42471 67 C 5 py Val( 2p) 1.19945 -0.26452 68 C 5 py Ryd( 3p) 0.00507 0.82182 69 C 5 pz Val( 2p) 1.08637 -0.25538 70 C 5 pz Ryd( 3p) 0.00477 0.60351 71 C 5 dxy Ryd( 3d) 0.00046 1.69915 72 C 5 dxz Ryd( 3d) 0.00040 1.72398 73 C 5 dyz Ryd( 3d) 0.00052 2.32734 74 C 5 dx2y2 Ryd( 3d) 0.00052 2.17755 75 C 5 dz2 Ryd( 3d) 0.00063 2.25330 76 H 6 S Val( 1S) 0.70719 -0.06366 77 H 6 S Ryd( 2S) 0.00057 0.39415 78 H 6 px Ryd( 2p) 0.00006 2.04417 79 H 6 py Ryd( 2p) 0.00005 2.34669 80 H 6 pz Ryd( 2p) 0.00044 2.84061 81 H 7 S Val( 1S) 0.70178 -0.06343 82 H 7 S Ryd( 2S) 0.00048 0.39264 83 H 7 px Ryd( 2p) 0.00008 2.04666 84 H 7 py Ryd( 2p) 0.00033 2.72962 85 H 7 pz Ryd( 2p) 0.00014 2.45260 86 H 8 S Val( 1S) 0.71397 -0.09384 87 H 8 S Ryd( 2S) 0.00053 0.36561 88 H 8 px Ryd( 2p) 0.00008 2.02041 89 H 8 py Ryd( 2p) 0.00034 2.67535 90 H 8 pz Ryd( 2p) 0.00015 2.46349 91 H 9 S Val( 1S) 0.51476 -0.05934 92 H 9 S Ryd( 2S) 0.00143 0.36252 93 H 9 px Ryd( 2p) 0.00027 2.02723 94 H 9 py Ryd( 2p) 0.00013 2.31335 95 H 9 pz Ryd( 2p) 0.00062 2.82978 96 H 10 S Val( 1S) 0.71397 -0.09384 97 H 10 S Ryd( 2S) 0.00053 0.36561 98 H 10 px Ryd( 2p) 0.00008 2.02041 99 H 10 py Ryd( 2p) 0.00034 2.67535 100 H 10 pz Ryd( 2p) 0.00015 2.46349 101 H 11 S Val( 1S) 0.70178 -0.06343 102 H 11 S Ryd( 2S) 0.00048 0.39264 103 H 11 px Ryd( 2p) 0.00008 2.04666 104 H 11 py Ryd( 2p) 0.00033 2.72962 105 H 11 pz Ryd( 2p) 0.00014 2.45260 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) 1.31859 -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 2.23627 120 N 12 dz2 Ryd( 3d) 0.00071 2.34494 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.12238 1.99913 4.10938 0.01386 6.12238 C 2 -0.24107 1.99912 4.22863 0.01331 6.24107 C 3 0.07102 1.99918 3.91065 0.01916 5.92898 C 4 0.07102 1.99918 3.91065 0.01916 5.92898 C 5 -0.24107 1.99912 4.22863 0.01331 6.24107 H 6 0.29169 0.00000 0.70719 0.00113 0.70831 H 7 0.29720 0.00000 0.70178 0.00103 0.70280 H 8 0.28493 0.00000 0.71397 0.00110 0.71507 H 9 0.48278 0.00000 0.51476 0.00246 0.51722 H 10 0.28493 0.00000 0.71397 0.00110 0.71507 H 11 0.29720 0.00000 0.70178 0.00103 0.70280 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( 0.99)2p( 3.12)3p( 0.01) C 2 [core]2S( 0.99)2p( 3.24)3p( 0.01) C 3 [core]2S( 0.95)2p( 2.96)3p( 0.01) C 4 [core]2S( 0.95)2p( 2.96)3p( 0.01) C 5 [core]2S( 0.99)2p( 3.24)3p( 0.01) H 6 1S( 0.71) H 7 1S( 0.70) H 8 1S( 0.71) H 9 1S( 0.51) H 10 1S( 0.71) H 11 1S( 0.70) 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 39.76599 2.23401 6 15 0 0 1 5 0.74 10(2) 1.50 40.11846 1.88154 6 14 0 1 1 3 0.47 11(3) 1.50 39.76599 2.23401 6 15 0 0 1 5 0.74 12(4) 1.50 40.77814 1.22186 6 15 0 0 0 3 0.47 13(5) 1.50 39.76599 2.23401 6 15 0 0 1 5 0.74 14(6) 1.50 40.77814 1.22186 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 40.77814 ( 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 1.22186 ( 2.909% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98249) BD ( 1) C 1 - C 2 ( 49.74%) 0.7053* C 1 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 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 2. (1.98249) BD ( 1) C 1 - C 5 ( 49.74%) 0.7053* C 1 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 5 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 3. (1.54875) BD ( 2) C 1 - C 5 ( 45.72%) 0.6762* C 1 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 ( 54.28%) 0.7367* C 5 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 4. (1.98140) BD ( 1) C 1 - H 6 ( 64.63%) 0.8040* C 1 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 6 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0018 0.0000 0.0000 -0.0242 5. (1.98297) BD ( 1) C 2 - C 3 ( 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 ( 50.42%) 0.7100* C 3 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 6. (1.61444) BD ( 2) C 2 - C 3 ( 52.23%) 0.7227* 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 -0.0068 0.0000 0.0000 0.0000 0.0000 -0.0159 0.0191 0.0000 0.0000 0.0000 ( 47.77%) 0.6912* C 3 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 7. (1.97822) BD ( 1) C 2 - H 7 ( 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 7 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0016 0.0000 -0.0208 0.0116 8. (1.98154) BD ( 1) C 3 - H 8 ( 64.26%) 0.8016* C 3 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 8 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0018 0.0000 -0.0209 -0.0128 9. (1.98862) BD ( 1) C 3 - N 12 ( 36.68%) 0.6057* C 3 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 10. (1.98297) BD ( 1) C 4 - C 5 ( 50.42%) 0.7100* C 4 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 5 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 11. (1.98154) BD ( 1) C 4 - H 10 ( 64.26%) 0.8016* C 4 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 10 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0018 0.0000 -0.0209 0.0128 12. (1.98862) BD ( 1) C 4 - N 12 ( 36.68%) 0.6057* C 4 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 13. (1.82446) BD ( 2) C 4 - N 12 ( 28.54%) 0.5343* C 4 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 14. (1.97822) BD ( 1) C 5 - H 11 ( 64.83%) 0.8052* C 5 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 11 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0016 0.0000 -0.0208 -0.0116 15. (1.98630) BD ( 1) H 9 - N 12 ( 25.41%) 0.5041* H 9 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. (1.99914) CR ( 1) C 1 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 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. (1.99918) CR ( 1) C 3 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 19. (1.99918) 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 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99913) CR ( 1) C 5 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 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. (0.00524) RY*( 1) C 1 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 23. (0.00270) RY*( 2) C 1 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 24. (0.00055) RY*( 3) C 1 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 25. (0.00015) RY*( 4) C 1 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 26. (0.00010) RY*( 5) C 1 s( 0.00%)p 1.00( 78.74%)d 0.27( 21.26%) 27. (0.00010) RY*( 6) C 1 s( 0.00%)p 1.00( 1.20%)d82.34( 98.80%) 28. (0.00005) RY*( 7) C 1 s( 55.91%)p 0.02( 1.03%)d 0.77( 43.06%) 29. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 21.29%)d 3.70( 78.71%) 30. (0.00001) RY*( 9) C 1 s( 49.48%)p 0.02( 1.12%)d 1.00( 49.39%) 31. (0.00001) RY*(10) C 1 s( 1.68%)p 3.55( 5.96%)d54.99( 92.36%) 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( 0.64%)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 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. (0.00020) RY*( 5) C 2 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 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( 1.66%)p 2.58( 4.28%)d56.84( 94.07%) 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( 63.30%)p 0.01( 0.53%)d 0.57( 36.17%) 42. (0.00574) RY*( 1) C 3 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 43. (0.00270) RY*( 2) C 3 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 -0.1246 0.0099 -0.0707 44. (0.00186) RY*( 3) C 3 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 45. (0.00044) RY*( 4) C 3 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 46. (0.00038) RY*( 5) C 3 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 47. (0.00020) RY*( 6) C 3 s( 9.08%)p 0.17( 1.53%)d 9.84( 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 48. (0.00007) RY*( 7) C 3 s( 79.29%)p 0.02( 1.30%)d 0.24( 19.41%) 49. (0.00001) RY*( 8) C 3 s( 23.28%)p 0.26( 6.09%)d 3.03( 70.63%) 50. (0.00001) RY*( 9) C 3 s( 1.03%)p 2.03( 2.10%)d93.75( 96.87%) 51. (0.00000) RY*(10) C 3 s( 0.00%)p 1.00( 9.67%)d 9.34( 90.33%) 52. (0.00574) RY*( 1) C 4 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 53. (0.00295) RY*( 2) C 4 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 54. (0.00270) RY*( 3) C 4 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 0.1246 0.0099 -0.0707 55. (0.00044) RY*( 4) C 4 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 56. (0.00036) RY*( 5) C 4 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 57. (0.00020) RY*( 6) C 4 s( 9.08%)p 0.17( 1.53%)d 9.84( 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 58. (0.00007) RY*( 7) C 4 s( 79.29%)p 0.02( 1.30%)d 0.24( 19.41%) 59. (0.00001) RY*( 8) C 4 s( 23.28%)p 0.26( 6.09%)d 3.03( 70.63%) 60. (0.00001) RY*( 9) C 4 s( 1.03%)p 2.03( 2.10%)d93.75( 96.87%) 61. (0.00000) RY*(10) C 4 s( 0.00%)p 1.00( 9.67%)d 9.34( 90.33%) 62. (0.00470) RY*( 1) C 5 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 63. (0.00237) RY*( 2) C 5 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 64. (0.00036) RY*( 3) C 5 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 65. (0.00023) RY*( 4) C 5 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 66. (0.00019) RY*( 5) C 5 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 0.2548 0.0000 0.0000 0.0000 67. (0.00007) RY*( 6) C 5 s( 12.05%)p 0.14( 1.67%)d 7.16( 86.28%) 68. (0.00004) RY*( 7) C 5 s( 36.06%)p 0.03( 1.20%)d 1.74( 62.74%) 69. (0.00001) RY*( 8) C 5 s( 10.07%)p 0.47( 4.76%)d 8.46( 85.17%) 70. (0.00000) RY*( 9) C 5 s( 0.00%)p 1.00( 14.89%)d 5.72( 85.11%) 71. (0.00001) RY*(10) C 5 s( 54.88%)p 0.00( 0.04%)d 0.82( 45.07%) 72. (0.00058) RY*( 1) H 6 s( 99.90%)p 0.00( 0.10%) -0.0010 0.9995 0.0000 0.0000 -0.0311 73. (0.00006) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 74. (0.00005) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 75. (0.00001) RY*( 4) H 6 s( 0.16%)p99.99( 99.84%) 76. (0.00048) RY*( 1) H 7 s( 99.92%)p 0.00( 0.08%) -0.0011 0.9996 0.0000 0.0059 -0.0272 77. (0.00008) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 78. (0.00005) RY*( 3) H 7 s( 0.05%)p99.99( 99.95%) 79. (0.00001) RY*( 4) H 7 s( 0.08%)p99.99( 99.92%) 80. (0.00053) RY*( 1) H 8 s( 99.47%)p 0.01( 0.53%) 0.0000 0.9974 0.0000 0.0681 0.0252 81. (0.00008) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 82. (0.00003) RY*( 3) H 8 s( 0.06%)p99.99( 99.94%) 83. (0.00001) RY*( 4) H 8 s( 0.53%)p99.99( 99.47%) 84. (0.00145) RY*( 1) H 9 s(100.00%)p 0.00( 0.00%) 0.0066 1.0000 0.0000 0.0000 0.0058 85. (0.00027) RY*( 2) H 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 86. (0.00013) RY*( 3) H 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 87. (0.00001) RY*( 4) H 9 s( 0.12%)p99.99( 99.88%) 88. (0.00053) RY*( 1) H 10 s( 99.47%)p 0.01( 0.53%) 0.0000 0.9974 0.0000 -0.0681 0.0252 89. (0.00008) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 90. (0.00003) RY*( 3) H 10 s( 0.06%)p99.99( 99.94%) 91. (0.00001) RY*( 4) H 10 s( 0.53%)p99.99( 99.47%) 92. (0.00048) RY*( 1) H 11 s( 99.92%)p 0.00( 0.08%) -0.0011 0.9996 0.0000 -0.0059 -0.0272 93. (0.00008) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 94. (0.00005) RY*( 3) H 11 s( 0.05%)p99.99( 99.95%) 95. (0.00001) RY*( 4) H 11 s( 0.08%)p99.99( 99.92%) 96. (0.00346) RY*( 1) N 12 s( 0.37%)p99.99( 86.65%)d34.78( 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 -0.2792 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. (0.01390) BD*( 1) C 1 - C 2 ( 50.26%) 0.7089* C 1 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 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 107. (0.01390) BD*( 1) C 1 - C 5 ( 50.26%) 0.7089* C 1 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 5 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 108. (0.24958) BD*( 2) C 1 - C 5 ( 54.28%) 0.7367* C 1 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 ( 45.72%) -0.6762* C 5 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 109. (0.01065) BD*( 1) C 1 - H 6 ( 35.37%) 0.5947* C 1 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 6 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0018 0.0000 0.0000 0.0242 110. (0.01345) BD*( 1) C 2 - C 3 ( 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 ( 49.58%) -0.7042* C 3 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 111. (0.23349) BD*( 2) C 2 - C 3 ( 47.77%) 0.6912* 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 0.0068 0.0000 0.0000 0.0000 0.0000 0.0159 -0.0191 0.0000 0.0000 0.0000 ( 52.23%) -0.7227* C 3 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 112. (0.00994) BD*( 1) C 2 - H 7 ( 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 7 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0016 0.0000 0.0208 -0.0116 113. (0.00962) BD*( 1) C 3 - H 8 ( 35.74%) 0.5978* C 3 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 8 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0018 0.0000 0.0209 0.0128 114. (0.01981) BD*( 1) C 3 - N 12 ( 63.32%) 0.7957* C 3 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 115. (0.01345) BD*( 1) C 4 - C 5 ( 49.58%) 0.7042* C 4 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 5 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 116. (0.00962) BD*( 1) C 4 - H 10 ( 35.74%) 0.5978* C 4 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 10 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0018 0.0000 0.0209 -0.0128 117. (0.01981) BD*( 1) C 4 - N 12 ( 63.32%) 0.7957* C 4 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 118. (0.51972) BD*( 2) C 4 - N 12 ( 71.46%) 0.8453* C 4 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 119. (0.00994) BD*( 1) C 5 - H 11 ( 35.17%) 0.5930* C 5 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 11 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0016 0.0000 0.0208 0.0116 120. (0.01423) BD*( 1) H 9 - N 12 ( 74.59%) 0.8637* H 9 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 60.0 90.0 63.3 90.0 3.3 123.7 270.0 3.7 2. BD ( 1) C 1 - C 5 60.0 270.0 63.3 270.0 3.3 123.7 90.0 3.7 3. BD ( 2) C 1 - C 5 60.0 270.0 90.0 0.0 90.0 90.0 0.0 90.0 5. BD ( 1) C 2 - C 3 0.9 270.0 2.2 90.0 3.0 176.6 90.0 2.5 6. BD ( 2) C 2 - C 3 0.9 270.0 90.0 0.0 90.0 90.0 0.0 90.0 9. BD ( 1) C 3 - N 12 61.7 270.0 59.1 270.0 2.6 115.7 90.0 2.6 10. BD ( 1) C 4 - C 5 179.1 270.0 176.6 270.0 2.5 2.2 270.0 3.0 12. BD ( 1) C 4 - N 12 61.7 90.0 59.1 90.0 2.6 115.7 270.0 2.6 13. BD ( 2) C 4 - N 12 61.7 90.0 90.0 0.0 90.0 90.0 0.0 90.0 108. BD*( 2) C 1 - C 5 60.0 270.0 90.0 0.0 90.0 90.0 0.0 90.0 111. BD*( 2) C 2 - C 3 0.9 270.0 90.0 0.0 90.0 90.0 0.0 90.0 118. BD*( 2) C 4 - N 12 61.7 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 / 43. RY*( 2) C 3 1.68 1.35 0.043 1. BD ( 1) C 1 - C 2 / 62. RY*( 1) C 5 0.99 1.97 0.040 1. BD ( 1) C 1 - C 2 / 63. RY*( 2) C 5 1.11 1.42 0.036 1. BD ( 1) C 1 - C 2 /107. BD*( 1) C 1 - C 5 1.68 1.27 0.041 1. BD ( 1) C 1 - C 2 /109. BD*( 1) C 1 - H 6 0.95 1.21 0.030 1. BD ( 1) C 1 - C 2 /110. BD*( 1) C 2 - C 3 1.78 1.27 0.043 1. BD ( 1) C 1 - C 2 /112. BD*( 1) C 2 - H 7 1.21 1.21 0.034 1. BD ( 1) C 1 - C 2 /113. BD*( 1) C 3 - H 8 2.49 1.19 0.049 1. BD ( 1) C 1 - C 2 /119. BD*( 1) C 5 - H 11 2.18 1.21 0.046 2. BD ( 1) C 1 - C 5 / 32. RY*( 1) C 2 0.99 1.97 0.040 2. BD ( 1) C 1 - C 5 / 33. RY*( 2) C 2 1.11 1.42 0.036 2. BD ( 1) C 1 - C 5 / 54. RY*( 3) C 4 1.68 1.35 0.043 2. BD ( 1) C 1 - C 5 /106. BD*( 1) C 1 - C 2 1.68 1.27 0.041 2. BD ( 1) C 1 - C 5 /109. BD*( 1) C 1 - H 6 0.95 1.21 0.030 2. BD ( 1) C 1 - C 5 /112. BD*( 1) C 2 - H 7 2.18 1.21 0.046 2. BD ( 1) C 1 - C 5 /115. BD*( 1) C 4 - C 5 1.78 1.27 0.043 2. BD ( 1) C 1 - C 5 /116. BD*( 1) C 4 - H 10 2.49 1.19 0.049 2. BD ( 1) C 1 - C 5 /119. BD*( 1) C 5 - H 11 1.21 1.21 0.034 3. BD ( 2) C 1 - C 5 / 36. RY*( 5) C 2 1.07 1.04 0.034 3. BD ( 2) C 1 - C 5 / 56. RY*( 5) C 4 1.49 1.64 0.050 3. BD ( 2) C 1 - C 5 /111. BD*( 2) C 2 - C 3 16.09 0.27 0.062 3. BD ( 2) C 1 - C 5 /118. BD*( 2) C 4 - N 12 47.08 0.20 0.089 4. BD ( 1) C 1 - H 6 / 32. RY*( 1) C 2 1.09 1.79 0.039 4. BD ( 1) C 1 - H 6 / 62. RY*( 1) C 5 1.09 1.79 0.039 4. BD ( 1) C 1 - H 6 /106. BD*( 1) C 1 - C 2 0.75 1.08 0.026 4. BD ( 1) C 1 - H 6 /107. BD*( 1) C 1 - C 5 0.75 1.08 0.026 4. BD ( 1) C 1 - H 6 /110. BD*( 1) C 2 - C 3 3.73 1.09 0.057 4. BD ( 1) C 1 - H 6 /115. BD*( 1) C 4 - C 5 3.73 1.09 0.057 5. BD ( 1) C 2 - C 3 / 22. RY*( 1) C 1 0.84 2.01 0.037 5. BD ( 1) C 2 - C 3 / 23. RY*( 2) C 1 1.43 1.44 0.041 5. BD ( 1) C 2 - C 3 / 96. RY*( 1) N 12 0.66 2.36 0.035 5. BD ( 1) C 2 - C 3 / 97. RY*( 2) N 12 1.06 1.94 0.041 5. BD ( 1) C 2 - C 3 /106. BD*( 1) C 1 - C 2 1.83 1.29 0.043 5. BD ( 1) C 2 - C 3 /109. BD*( 1) C 1 - H 6 2.01 1.24 0.045 5. BD ( 1) C 2 - C 3 /112. BD*( 1) C 2 - H 7 1.02 1.24 0.032 5. BD ( 1) C 2 - C 3 /113. BD*( 1) C 3 - H 8 1.27 1.21 0.035 5. BD ( 1) C 2 - C 3 /114. BD*( 1) C 3 - N 12 0.80 1.20 0.028 5. BD ( 1) C 2 - C 3 /120. BD*( 1) H 9 - N 12 2.64 1.17 0.050 6. BD ( 2) C 2 - C 3 / 26. RY*( 5) C 1 1.11 1.12 0.035 6. BD ( 2) C 2 - C 3 / 99. RY*( 4) N 12 1.21 1.17 0.037 6. BD ( 2) C 2 - C 3 /108. BD*( 2) C 1 - C 5 20.71 0.30 0.073 6. BD ( 2) C 2 - C 3 /111. BD*( 2) C 2 - C 3 1.31 0.29 0.018 6. BD ( 2) C 2 - C 3 /118. BD*( 2) C 4 - N 12 15.41 0.22 0.054 7. BD ( 1) C 2 - H 7 / 22. RY*( 1) C 1 1.17 1.80 0.041 7. BD ( 1) C 2 - H 7 / 42. RY*( 1) C 3 1.00 1.67 0.037 7. BD ( 1) C 2 - H 7 /106. BD*( 1) C 1 - C 2 0.97 1.08 0.029 7. BD ( 1) C 2 - H 7 /107. BD*( 1) C 1 - C 5 3.47 1.08 0.055 7. BD ( 1) C 2 - H 7 /110. BD*( 1) C 2 - C 3 0.87 1.09 0.027 7. BD ( 1) C 2 - H 7 /114. BD*( 1) C 3 - N 12 4.91 0.99 0.062 8. BD ( 1) C 3 - H 8 / 32. RY*( 1) C 2 1.30 1.82 0.044 8. BD ( 1) C 3 - H 8 / 96. RY*( 1) N 12 0.96 2.18 0.041 8. BD ( 1) C 3 - H 8 /106. BD*( 1) C 1 - C 2 3.31 1.12 0.054 8. BD ( 1) C 3 - H 8 /110. BD*( 1) C 2 - C 3 1.18 1.12 0.032 8. BD ( 1) C 3 - H 8 /117. BD*( 1) C 4 - N 12 5.21 1.02 0.065 9. BD ( 1) C 3 - N 12 / 33. RY*( 2) C 2 1.33 1.58 0.041 9. BD ( 1) C 3 - N 12 / 52. RY*( 1) C 4 1.99 2.02 0.057 9. BD ( 1) C 3 - N 12 / 54. RY*( 3) C 4 0.97 1.51 0.034 9. BD ( 1) C 3 - N 12 /110. BD*( 1) C 2 - C 3 0.89 1.43 0.032 9. BD ( 1) C 3 - N 12 /112. BD*( 1) C 2 - H 7 1.47 1.38 0.040 9. BD ( 1) C 3 - N 12 /116. BD*( 1) C 4 - H 10 1.30 1.35 0.037 9. BD ( 1) C 3 - N 12 /117. BD*( 1) C 4 - N 12 2.10 1.33 0.047 9. BD ( 1) C 3 - N 12 /120. BD*( 1) H 9 - N 12 0.74 1.31 0.028 10. BD ( 1) C 4 - C 5 / 22. RY*( 1) C 1 0.84 2.01 0.037 10. BD ( 1) C 4 - C 5 / 23. RY*( 2) C 1 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 /107. BD*( 1) C 1 - C 5 1.83 1.29 0.043 10. BD ( 1) C 4 - C 5 /109. BD*( 1) C 1 - H 6 2.01 1.24 0.045 10. BD ( 1) C 4 - C 5 /116. BD*( 1) C 4 - H 10 1.27 1.21 0.035 10. BD ( 1) C 4 - C 5 /117. BD*( 1) C 4 - N 12 0.80 1.20 0.028 10. BD ( 1) C 4 - C 5 /119. BD*( 1) C 5 - H 11 1.02 1.24 0.032 10. BD ( 1) C 4 - C 5 /120. BD*( 1) H 9 - N 12 2.64 1.17 0.050 11. BD ( 1) C 4 - H 10 / 62. RY*( 1) C 5 1.30 1.82 0.044 11. BD ( 1) C 4 - H 10 / 96. RY*( 1) N 12 0.96 2.18 0.041 11. BD ( 1) C 4 - H 10 /107. BD*( 1) C 1 - C 5 3.31 1.12 0.054 11. BD ( 1) C 4 - H 10 /114. BD*( 1) C 3 - N 12 5.21 1.02 0.065 11. BD ( 1) C 4 - H 10 /115. BD*( 1) C 4 - C 5 1.18 1.12 0.032 12. BD ( 1) C 4 - N 12 / 42. RY*( 1) C 3 1.99 2.02 0.057 12. BD ( 1) C 4 - N 12 / 43. RY*( 2) C 3 0.97 1.51 0.034 12. BD ( 1) C 4 - N 12 / 63. RY*( 2) C 5 1.33 1.58 0.041 12. BD ( 1) C 4 - N 12 /113. BD*( 1) C 3 - H 8 1.30 1.35 0.037 12. BD ( 1) C 4 - N 12 /114. BD*( 1) C 3 - N 12 2.10 1.33 0.047 12. BD ( 1) C 4 - N 12 /115. BD*( 1) C 4 - C 5 0.89 1.43 0.032 12. BD ( 1) C 4 - N 12 /119. BD*( 1) C 5 - H 11 1.47 1.38 0.040 12. BD ( 1) C 4 - N 12 /120. BD*( 1) H 9 - N 12 0.74 1.31 0.028 13. BD ( 2) C 4 - N 12 / 44. RY*( 3) C 3 2.48 1.58 0.059 13. BD ( 2) C 4 - N 12 / 66. RY*( 5) C 5 0.72 1.15 0.027 13. BD ( 2) C 4 - N 12 /108. BD*( 2) C 1 - C 5 6.98 0.40 0.048 13. BD ( 2) C 4 - N 12 /111. BD*( 2) C 2 - C 3 20.53 0.39 0.081 14. BD ( 1) C 5 - H 11 / 22. RY*( 1) C 1 1.17 1.80 0.041 14. BD ( 1) C 5 - H 11 / 52. RY*( 1) C 4 1.00 1.67 0.037 14. BD ( 1) C 5 - H 11 /106. BD*( 1) C 1 - C 2 3.47 1.08 0.055 14. BD ( 1) C 5 - H 11 /107. BD*( 1) C 1 - C 5 0.97 1.08 0.029 14. BD ( 1) C 5 - H 11 /115. BD*( 1) C 4 - C 5 0.87 1.09 0.027 14. BD ( 1) C 5 - H 11 /117. BD*( 1) C 4 - N 12 4.91 0.99 0.062 15. BD ( 1) H 9 - N 12 / 42. RY*( 1) C 3 1.25 1.85 0.043 15. BD ( 1) H 9 - N 12 / 52. RY*( 1) C 4 1.25 1.85 0.043 15. BD ( 1) H 9 - N 12 /110. BD*( 1) C 2 - C 3 2.95 1.26 0.054 15. BD ( 1) H 9 - 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 1.72 10.79 0.121 16. CR ( 1) C 1 / 63. RY*( 2) C 5 1.72 10.79 0.121 16. CR ( 1) C 1 / 72. RY*( 1) H 6 0.55 10.66 0.069 16. CR ( 1) C 1 /110. BD*( 1) C 2 - C 3 0.63 10.64 0.074 16. CR ( 1) C 1 /112. BD*( 1) C 2 - H 7 0.60 10.58 0.072 16. CR ( 1) C 1 /115. BD*( 1) C 4 - C 5 0.63 10.64 0.074 16. CR ( 1) C 1 /119. BD*( 1) C 5 - H 11 0.60 10.58 0.072 17. CR ( 1) C 2 / 23. RY*( 2) C 1 1.65 10.78 0.119 17. CR ( 1) C 2 / 42. RY*( 1) C 3 0.74 11.22 0.081 17. CR ( 1) C 2 / 43. RY*( 2) C 3 0.91 10.71 0.088 17. CR ( 1) C 2 / 76. RY*( 1) H 7 0.56 10.65 0.069 17. CR ( 1) C 2 /107. BD*( 1) C 1 - C 5 0.66 10.63 0.075 17. CR ( 1) C 2 /109. BD*( 1) C 1 - H 6 0.54 10.57 0.067 17. CR ( 1) C 2 /113. BD*( 1) C 3 - H 8 0.71 10.55 0.078 17. CR ( 1) C 2 /114. BD*( 1) C 3 - N 12 0.53 10.53 0.067 18. CR ( 1) C 3 / 33. RY*( 2) C 2 1.54 10.84 0.115 18. CR ( 1) C 3 / 80. RY*( 1) H 8 0.57 10.69 0.069 18. CR ( 1) C 3 / 97. RY*( 2) N 12 0.60 11.34 0.074 18. CR ( 1) C 3 /106. BD*( 1) C 1 - C 2 0.65 10.69 0.075 18. CR ( 1) C 3 /110. BD*( 1) C 2 - C 3 0.63 10.69 0.073 18. CR ( 1) C 3 /112. BD*( 1) C 2 - H 7 0.52 10.63 0.067 18. CR ( 1) C 3 /117. BD*( 1) C 4 - N 12 1.33 10.59 0.106 18. CR ( 1) C 3 /120. BD*( 1) H 9 - N 12 0.69 10.57 0.077 19. CR ( 1) C 4 / 63. RY*( 2) C 5 1.54 10.84 0.115 19. CR ( 1) C 4 / 88. RY*( 1) H 10 0.57 10.69 0.069 19. CR ( 1) C 4 / 97. RY*( 2) N 12 0.60 11.34 0.074 19. CR ( 1) C 4 /107. BD*( 1) C 1 - C 5 0.65 10.69 0.075 19. CR ( 1) C 4 /114. BD*( 1) C 3 - N 12 1.33 10.59 0.106 19. CR ( 1) C 4 /115. BD*( 1) C 4 - C 5 0.63 10.69 0.073 19. CR ( 1) C 4 /119. BD*( 1) C 5 - H 11 0.52 10.63 0.067 19. CR ( 1) C 4 /120. BD*( 1) H 9 - N 12 0.69 10.57 0.077 20. CR ( 1) C 5 / 23. RY*( 2) C 1 1.65 10.78 0.119 20. CR ( 1) C 5 / 52. RY*( 1) C 4 0.74 11.22 0.081 20. CR ( 1) C 5 / 54. RY*( 3) C 4 0.91 10.71 0.088 20. CR ( 1) C 5 / 92. RY*( 1) H 11 0.56 10.65 0.069 20. CR ( 1) C 5 /106. BD*( 1) C 1 - C 2 0.66 10.63 0.075 20. CR ( 1) C 5 /109. BD*( 1) C 1 - H 6 0.54 10.57 0.067 20. CR ( 1) C 5 /116. BD*( 1) C 4 - H 10 0.71 10.55 0.078 20. CR ( 1) C 5 /117. BD*( 1) C 4 - N 12 0.53 10.53 0.067 21. CR ( 1) N 12 / 43. RY*( 2) C 3 2.41 14.91 0.169 21. CR ( 1) N 12 / 54. RY*( 3) C 4 2.41 14.91 0.169 108. BD*( 2) C 1 - C 5 / 26. RY*( 5) C 1 1.50 0.82 0.089 108. BD*( 2) C 1 - C 5 / 66. RY*( 5) C 5 1.45 0.75 0.083 111. BD*( 2) C 2 - C 3 / 36. RY*( 5) C 2 1.46 0.77 0.087 111. BD*( 2) C 2 - C 3 / 46. RY*( 5) C 3 1.10 1.37 0.101 118. BD*( 2) C 4 - N 12 / 53. RY*( 2) C 4 3.76 1.25 0.120 118. BD*( 2) C 4 - N 12 / 66. RY*( 5) C 5 0.90 0.83 0.048 118. BD*( 2) C 4 - N 12 / 98. RY*( 3) N 12 0.88 1.95 0.072 118. BD*( 2) C 4 - N 12 / 99. RY*( 4) N 12 1.49 0.95 0.066 118. BD*( 2) C 4 - N 12 /108. BD*( 2) C 1 - C 5 50.24 0.08 0.090 118. BD*( 2) C 4 - N 12 /111. BD*( 2) C 2 - C 3 31.22 0.07 0.067 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C5H6N) 1. BD ( 1) C 1 - C 2 1.98249 -0.90379 113(v),119(v),110(g),43(v) 107(g),112(g),63(v),62(v) 109(g) 2. BD ( 1) C 1 - C 5 1.98249 -0.90379 116(v),112(v),115(g),54(v) 106(g),119(g),33(v),32(v) 109(g) 3. BD ( 2) C 1 - C 5 1.54875 -0.44892 118(v),111(v),56(v),36(v) 4. BD ( 1) C 1 - H 6 1.98140 -0.71803 110(v),115(v),32(v),62(v) 106(g),107(g) 5. BD ( 1) C 2 - C 3 1.98297 -0.92652 120(v),109(v),106(g),23(v) 113(g),97(v),112(g),22(v) 114(g),96(v) 6. BD ( 2) C 2 - C 3 1.61444 -0.46666 108(v),118(v),99(v),111(g) 26(v) 7. BD ( 1) C 2 - H 7 1.97822 -0.71854 114(v),107(v),22(v),42(v) 106(g),110(g) 8. BD ( 1) C 3 - H 8 1.98154 -0.75115 117(v),106(v),32(v),110(g) 96(v) 9. BD ( 1) C 3 - N 12 1.98862 -1.06555 117(g),52(v),112(v),33(v) 116(v),54(v),110(g),120(g) 10. BD ( 1) C 4 - C 5 1.98297 -0.92652 120(v),109(v),107(g),23(v) 116(g),97(v),119(g),22(v) 117(g),96(v) 11. BD ( 1) C 4 - H 10 1.98154 -0.75115 114(v),107(v),62(v),115(g) 96(v) 12. BD ( 1) C 4 - N 12 1.98862 -1.06555 114(g),42(v),119(v),63(v) 113(v),43(v),115(g),120(g) 13. BD ( 2) C 4 - N 12 1.82446 -0.56810 111(v),108(v),44(v),66(v) 14. BD ( 1) C 5 - H 11 1.97822 -0.71854 117(v),106(v),22(v),52(v) 107(g),115(g) 15. BD ( 1) H 9 - N 12 1.98630 -0.89233 110(v),115(v),42(v),52(v) 16. CR ( 1) C 1 1.99914 -10.27395 33(v),63(v),110(v),115(v) 112(v),119(v),72(v) 17. CR ( 1) C 2 1.99913 -10.26481 23(v),43(v),42(v),113(v) 107(v),76(v),109(v),114(v) 18. CR ( 1) C 3 1.99918 -10.32334 33(v),117(v),120(v),106(v) 110(g),97(v),80(v),112(v) 19. CR ( 1) C 4 1.99918 -10.32334 63(v),114(v),120(v),107(v) 115(g),97(v),88(v),119(v) 20. CR ( 1) C 5 1.99913 -10.26481 23(v),54(v),52(v),116(v) 106(v),92(v),109(v),117(v) 21. CR ( 1) N 12 1.99937 -14.46221 43(v),54(v) 22. RY*( 1) C 1 0.00524 1.08093 23. RY*( 2) C 1 0.00270 0.51750 24. RY*( 3) C 1 0.00055 1.72734 25. RY*( 4) C 1 0.00015 0.92200 26. RY*( 5) C 1 0.00010 0.65430 27. RY*( 6) C 1 0.00010 2.20844 28. RY*( 7) C 1 0.00005 3.28377 29. RY*( 8) C 1 0.00000 1.45141 30. RY*( 9) C 1 0.00001 2.81863 31. RY*( 10) C 1 0.00001 2.13018 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 1.72459 35. RY*( 4) C 2 0.00023 1.06878 36. RY*( 5) C 2 0.00020 0.58723 37. RY*( 6) C 2 0.00007 2.11877 38. RY*( 7) C 2 0.00004 2.91376 39. RY*( 8) C 2 0.00001 2.17028 40. RY*( 9) C 2 0.00000 1.53595 41. RY*( 10) C 2 0.00001 3.14698 42. RY*( 1) C 3 0.00574 0.95558 43. RY*( 2) C 3 0.00270 0.44756 44. RY*( 3) C 3 0.00186 1.01626 45. RY*( 4) C 3 0.00044 0.92510 46. RY*( 5) C 3 0.00038 1.19200 47. RY*( 6) C 3 0.00020 2.04890 48. RY*( 7) C 3 0.00007 3.61315 49. RY*( 8) C 3 0.00001 2.35645 50. RY*( 9) C 3 0.00001 2.12333 51. RY*( 10) C 3 0.00000 1.57807 52. RY*( 1) C 4 0.00574 0.95558 53. RY*( 2) C 4 0.00295 1.00708 54. RY*( 3) C 4 0.00270 0.44756 55. RY*( 4) C 4 0.00044 0.92510 56. RY*( 5) C 4 0.00036 1.19564 57. RY*( 6) C 4 0.00020 2.04890 58. RY*( 7) C 4 0.00007 3.61315 59. RY*( 8) C 4 0.00001 2.35645 60. RY*( 9) C 4 0.00001 2.12333 61. RY*( 10) C 4 0.00000 1.57807 62. RY*( 1) C 5 0.00470 1.06715 63. RY*( 2) C 5 0.00237 0.51515 64. RY*( 3) C 5 0.00036 1.73013 65. RY*( 4) C 5 0.00023 1.06878 66. RY*( 5) C 5 0.00019 0.58184 67. RY*( 6) C 5 0.00007 2.11877 68. RY*( 7) C 5 0.00004 2.91376 69. RY*( 8) C 5 0.00001 2.32023 70. RY*( 9) C 5 0.00000 1.53595 71. RY*( 10) C 5 0.00001 2.99703 72. RY*( 1) H 6 0.00058 0.38834 73. RY*( 2) H 6 0.00006 2.04417 74. RY*( 3) H 6 0.00005 2.34669 75. RY*( 4) H 6 0.00001 2.83985 76. RY*( 1) H 7 0.00048 0.38907 77. RY*( 2) H 7 0.00008 2.04666 78. RY*( 3) H 7 0.00005 2.33958 79. RY*( 4) H 7 0.00001 2.83977 80. RY*( 1) H 8 0.00053 0.36215 81. RY*( 2) H 8 0.00008 2.02041 82. RY*( 3) H 8 0.00003 2.43330 83. RY*( 4) H 8 0.00001 2.70232 84. RY*( 1) H 9 0.00145 0.36021 85. RY*( 2) H 9 0.00027 2.02723 86. RY*( 3) H 9 0.00013 2.31335 87. RY*( 4) H 9 0.00001 2.81661 88. RY*( 1) H 10 0.00053 0.36215 89. RY*( 2) H 10 0.00008 2.02041 90. RY*( 3) H 10 0.00003 2.43330 91. RY*( 4) H 10 0.00001 2.70232 92. RY*( 1) H 11 0.00048 0.38907 93. RY*( 2) H 11 0.00008 2.04666 94. RY*( 3) H 11 0.00005 2.33958 95. RY*( 4) H 11 0.00001 2.83977 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 2.60703 103. RY*( 8) N 12 0.00001 2.17089 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 0.01390 0.36489 107. BD*( 1) C 1 - C 5 0.01390 0.36489 108. BD*( 2) C 1 - C 5 0.24958 -0.16845 111(v),118(v),26(g),66(g) 109. BD*( 1) C 1 - H 6 0.01065 0.31010 110. BD*( 1) C 2 - C 3 0.01345 0.36730 111. BD*( 2) C 2 - C 3 0.23349 -0.17792 108(v),118(v),36(g),46(g) 112. BD*( 1) C 2 - H 7 0.00994 0.30950 113. BD*( 1) C 3 - H 8 0.00962 0.28659 114. BD*( 1) C 3 - N 12 0.01981 0.26858 115. BD*( 1) C 4 - C 5 0.01345 0.36730 116. BD*( 1) C 4 - H 10 0.00962 0.28659 117. BD*( 1) C 4 - N 12 0.01981 0.26858 118. BD*( 2) C 4 - N 12 0.51972 -0.24689 108(v),111(v),53(g),99(g) 66(v),98(g) 119. BD*( 1) C 5 - H 11 0.00994 0.30950 120. BD*( 1) H 9 - N 12 0.01423 0.24501 ------------------------------- Total Lewis 40.77814 ( 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-286|SP|RB3LYP|6-31G(d,p)|C5H6N1(1+)|PA2612| 15-Dec-2014|0||# b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity int egral=grid=ultrafine||Pyridinum Energy||1,1|C,0,0.,0.,-1.41545791|C,0, 0.,1.211712,-0.71674691|C,0,0.,1.190242,0.66692409|C,0,0.,-1.190242,0. 66692409|C,0,0.,-1.211712,-0.71674691|H,0,0.,0.,-2.50070191|H,0,0.,2.1 63433,-1.23469491|H,0,0.,2.079419,1.28561009|H,0,0.,0.,2.32595309|H,0, 0.,-2.079419,1.28561009|H,0,0.,-2.163433,-1.23469491|N,0,0.,0.,1.30907 709||Version=EM64W-G09RevD.01|State=1-A1|HF=-248.6680609|RMSD=4.044e-0 09|Dipole=0.,0.,0.7366311|Quadrupole=-8.307419,2.7535726,5.5538464,0., 0.,0.|PG=C02V [C2(H1C1N1H1),SGV(C4H4)]||@ QED = W**5 (WHICH WAS WHAT WE WANTED) Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 15 10:32:52 2014.