Entering Link 1 = C:\G03W\l1.exe PID= 1032. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 10-Mar-2011 ****************************************** %chk=F:\Mini Project\Nitrogen group\Mo\vibrationalfreq.chk ------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) guess=save pop=(nbo,full) geom=connectivity ------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------------------ vibrational analysis pyridinum ------------------------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -0.66685 -1.19026 0. C 0.71685 -1.21165 0. C 1.41555 0.00011 0.00001 C 0.71664 1.21177 0. C -0.66704 1.19016 -0.00001 H -1.28532 -2.07959 0. H 1.23442 -2.16356 -0.00001 H 2.50075 0.00023 0. H 1.23409 2.16374 0.00001 H -1.28569 2.07937 -0.00001 H -2.32594 -0.00019 0.00002 N -1.30903 -0.00012 0.00001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.666850 -1.190257 -0.000003 2 6 0 0.716851 -1.211650 -0.000004 3 6 0 1.415545 0.000109 0.000005 4 6 0 0.716635 1.211770 0.000003 5 6 0 -0.667038 1.190163 -0.000014 6 1 0 -1.285319 -2.079586 -0.000002 7 1 0 1.234422 -2.163562 -0.000009 8 1 0 2.500750 0.000228 0.000000 9 1 0 1.234093 2.163743 0.000007 10 1 0 -1.285688 2.079365 -0.000005 11 1 0 -2.325945 -0.000191 0.000017 12 7 0 -1.309025 -0.000115 0.000009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383866 0.000000 3 C 2.398612 1.398761 0.000000 4 C 2.771960 2.423420 1.398784 0.000000 5 C 2.380420 2.771977 2.398621 1.383842 0.000000 6 H 1.083240 2.182200 3.408782 3.852382 3.327691 7 H 2.135921 1.083520 2.171239 3.414816 3.855259 8 H 3.383924 2.156605 1.085205 2.156595 3.383907 9 H 3.855243 3.414794 2.171229 1.083520 2.135921 10 H 3.327670 3.852394 3.408807 2.182205 1.083240 11 H 2.041777 3.275094 3.741490 3.275079 2.041792 12 N 1.352341 2.360506 2.724570 2.360501 1.352372 6 7 8 9 10 6 H 0.000000 7 H 2.521140 0.000000 8 H 4.319716 2.507105 0.000000 9 H 4.934904 4.327305 2.507034 0.000000 10 H 4.158951 4.934915 4.319713 2.521193 0.000000 11 H 2.325250 4.166100 4.826695 4.166111 2.325229 12 N 2.079606 3.339106 3.809775 3.339121 2.079611 11 12 11 H 0.000000 12 N 1.016920 0.000000 Stoichiometry C5H6N(1+) Framework group C1[X(C5H6N)] Deg. of freedom 30 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.666852 -1.190256 -0.000003 2 6 0 0.716849 -1.211651 -0.000004 3 6 0 1.415545 0.000107 0.000005 4 6 0 0.716637 1.211769 0.000003 5 6 0 -0.667036 1.190164 -0.000014 6 1 0 -1.285322 -2.079584 -0.000002 7 1 0 1.234418 -2.163564 -0.000009 8 1 0 2.500750 0.000224 0.000000 9 1 0 1.234097 2.163741 0.000007 10 1 0 -1.285684 2.079367 -0.000005 11 1 0 -2.325945 -0.000187 0.000017 12 7 0 -1.309025 -0.000113 0.000009 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7831398 5.6655912 2.8618810 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 215.9891083072 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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(RB+HF-LYP) = -248.668073956 A.U. after 13 cycles Convg = 0.7199D-08 -V/T = 2.0101 S**2 = 0.0000 Range of M.O.s used for correlation: 1 120 NBasis= 120 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 120 NOA= 21 NOB= 21 NVA= 99 NVB= 99 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. DoAtom=TTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 39 IRICut= 39 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 39 degrees of freedom in the 1st order CPHF. 36 vectors were produced by pass 0. AX will form 36 AO Fock derivatives at one time. 36 vectors were produced by pass 1. 36 vectors were produced by pass 2. 36 vectors were produced by pass 3. 36 vectors were produced by pass 4. 23 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 1.64D-15 Conv= 1.00D-12. Inverted reduced A of dimension 206 with in-core refinement. Isotropic polarizability for W= 0.000000 49.06 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.63690 -10.45806 -10.45805 -10.41808 -10.40823 Alpha occ. eigenvalues -- -10.40821 -1.21401 -1.02629 -0.99321 -0.86406 Alpha occ. eigenvalues -- -0.85982 -0.79011 -0.70595 -0.69953 -0.66589 Alpha occ. eigenvalues -- -0.65084 -0.64064 -0.57741 -0.57432 -0.50847 Alpha occ. eigenvalues -- -0.47885 Alpha virt. eigenvalues -- -0.25840 -0.22034 -0.12817 -0.07317 -0.05981 Alpha virt. eigenvalues -- -0.04343 -0.03530 -0.00495 0.01202 0.06133 Alpha virt. eigenvalues -- 0.08176 0.09928 0.10519 0.22787 0.25359 Alpha virt. eigenvalues -- 0.31050 0.32158 0.34488 0.36223 0.38381 Alpha virt. eigenvalues -- 0.38783 0.39753 0.40259 0.41020 0.43118 Alpha virt. eigenvalues -- 0.45704 0.49004 0.59052 0.60566 0.61128 Alpha virt. eigenvalues -- 0.62264 0.63204 0.64882 0.70355 0.71890 Alpha virt. eigenvalues -- 0.76126 0.78771 0.86487 0.90184 0.94544 Alpha virt. eigenvalues -- 0.96118 1.01904 1.05306 1.05611 1.17129 Alpha virt. eigenvalues -- 1.17287 1.19577 1.19722 1.22931 1.27448 Alpha virt. eigenvalues -- 1.49187 1.52415 1.55292 1.67951 1.68150 Alpha virt. eigenvalues -- 1.74586 1.75805 1.76373 1.76525 1.77668 Alpha virt. eigenvalues -- 1.81694 1.87604 1.91155 2.06880 2.08228 Alpha virt. eigenvalues -- 2.13626 2.15861 2.16481 2.19605 2.20169 Alpha virt. eigenvalues -- 2.20806 2.22534 2.22918 2.26427 2.26484 Alpha virt. eigenvalues -- 2.27926 2.36167 2.39381 2.39826 2.45312 Alpha virt. eigenvalues -- 2.57583 2.60423 2.61724 2.83165 2.85817 Alpha virt. eigenvalues -- 2.90802 3.03108 3.03178 3.04326 3.17194 Alpha virt. eigenvalues -- 3.28349 3.32199 3.75443 3.86417 3.94838 Alpha virt. eigenvalues -- 3.98241 4.13670 4.22309 4.57602 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -14.63690 -10.45806 -10.45805 -10.41808 -10.40823 1 1 C 1S 0.00004 0.79534 0.59412 -0.00020 -0.00449 2 2S 0.00020 0.03952 0.02898 -0.00012 -0.00050 3 2PX -0.00017 -0.00022 -0.00029 -0.00007 -0.00026 4 2PY 0.00028 0.00090 0.00059 -0.00003 0.00001 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00029 -0.00963 -0.00414 -0.00196 0.00419 7 3PX 0.00028 -0.00376 0.00114 -0.00059 0.00144 8 3PY 0.00003 -0.00024 0.00200 -0.00080 0.00095 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00009 -0.00723 -0.00538 0.00006 -0.00034 11 4YY 0.00012 -0.00718 -0.00516 0.00001 -0.00014 12 4ZZ -0.00002 -0.00768 -0.00594 -0.00004 -0.00005 13 4XY -0.00002 -0.00013 -0.00013 0.00002 0.00001 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.00469 0.00349 0.02689 0.71244 17 2S 0.00009 -0.00010 0.00012 0.00081 0.03571 18 2PX 0.00003 0.00022 0.00026 -0.00013 -0.00024 19 2PY 0.00000 0.00003 0.00000 -0.00030 0.00030 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00038 0.00435 -0.00096 0.00691 -0.01096 22 3PX 0.00014 -0.00318 0.00010 -0.00033 0.00106 23 3PY -0.00029 -0.00050 -0.00168 0.00355 -0.00207 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00008 -0.00032 -0.00031 -0.00060 -0.00654 26 4YY -0.00004 -0.00028 -0.00023 -0.00070 -0.00663 27 4ZZ 0.00000 -0.00014 -0.00007 -0.00045 -0.00687 28 4XY 0.00006 -0.00001 0.00003 -0.00013 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 0.00000 -0.00002 0.99208 -0.00058 32 2S -0.00001 -0.00005 -0.00037 0.04947 -0.00004 33 2PX 0.00000 0.00000 0.00003 -0.00042 0.00000 34 2PY 0.00000 0.00007 -0.00001 0.00000 0.00036 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00043 0.00042 0.00292 -0.01749 0.00020 37 3PX -0.00024 -0.00027 -0.00186 0.00432 -0.00009 38 3PY 0.00000 -0.00141 0.00020 0.00000 -0.00221 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00001 0.00002 0.00013 -0.00910 0.00000 41 4YY -0.00001 0.00002 0.00011 -0.00907 0.00000 42 4ZZ 0.00000 -0.00002 -0.00011 -0.00952 0.00000 43 4XY 0.00000 0.00009 -0.00001 0.00000 -0.00015 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 -0.00351 0.00467 0.02689 -0.69139 47 2S 0.00009 0.00013 0.00009 0.00081 -0.03464 48 2PX 0.00003 -0.00014 0.00031 -0.00013 0.00023 49 2PY 0.00000 0.00003 -0.00001 0.00030 0.00029 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00038 -0.00444 0.00032 0.00691 0.01044 52 3PX 0.00014 0.00307 -0.00081 -0.00033 -0.00097 53 3PY 0.00029 0.00000 0.00175 -0.00355 -0.00192 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00008 0.00022 -0.00039 -0.00060 0.00635 56 4YY -0.00004 0.00020 -0.00031 -0.00070 0.00644 57 4ZZ 0.00000 0.00011 -0.00011 -0.00045 0.00667 58 4XY -0.00006 -0.00002 -0.00003 0.00013 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00004 -0.59423 0.79526 -0.00020 0.00436 62 2S 0.00020 -0.02968 0.03900 -0.00012 0.00048 63 2PX -0.00017 0.00013 -0.00034 -0.00007 0.00025 64 2PY -0.00028 0.00070 -0.00082 0.00003 0.00001 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00029 0.00806 -0.00670 -0.00196 -0.00394 67 3PX 0.00028 0.00393 0.00003 -0.00059 -0.00134 68 3PY -0.00003 -0.00080 -0.00185 0.00080 0.00085 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00009 0.00541 -0.00721 0.00006 0.00033 71 4YY 0.00012 0.00542 -0.00699 0.00001 0.00014 72 4ZZ -0.00002 0.00568 -0.00787 -0.00004 0.00004 73 4XY 0.00002 -0.00009 0.00016 -0.00002 0.00001 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 H 1S -0.00003 -0.00048 -0.00011 -0.00002 0.00000 77 2S 0.00011 0.00060 0.00207 -0.00008 0.00023 78 3PX 0.00000 0.00005 -0.00002 0.00003 0.00003 79 3PY -0.00008 -0.00019 -0.00010 0.00000 0.00004 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 7 H 1S 0.00000 -0.00005 -0.00007 0.00004 -0.00034 82 2S -0.00011 0.00011 -0.00047 0.00072 0.00066 83 3PX 0.00000 0.00002 -0.00004 -0.00005 0.00006 84 3PY 0.00002 0.00009 0.00007 0.00006 -0.00012 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 8 H 1S 0.00001 0.00000 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117 4ZZ 0.00008 0.00096 118 4XY 0.00000 0.00000 0.00096 119 4XZ 0.00000 0.00000 0.00000 0.00026 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00115 Gross orbital populations: 1 1 1 C 1S 1.99174 2 2S 0.73180 3 2PX 0.78620 4 2PY 0.71278 5 2PZ 0.54813 6 3S 0.38606 7 3PX 0.19902 8 3PY 0.11012 9 3PZ 0.34477 10 4XX 0.00155 11 4YY 0.00198 12 4ZZ -0.02558 13 4XY 0.01980 14 4XZ 0.00668 15 4YZ 0.00630 16 2 C 1S 1.99192 17 2S 0.71805 18 2PX 0.75380 19 2PY 0.77758 20 2PZ 0.55021 21 3S 0.53748 22 3PX 0.15723 23 3PY 0.23987 24 3PZ 0.38291 25 4XX 0.00087 26 4YY 0.00227 27 4ZZ -0.02447 28 4XY 0.01058 29 4XZ 0.00403 30 4YZ 0.00312 31 3 C 1S 1.99196 32 2S 0.73011 33 2PX 0.78440 34 2PY 0.76741 35 2PZ 0.49068 36 3S 0.51121 37 3PX 0.23857 38 3PY 0.15093 39 3PZ 0.34588 40 4XX 0.00148 41 4YY 0.00055 42 4ZZ -0.02453 43 4XY 0.01170 44 4XZ 0.00283 45 4YZ 0.00532 46 4 C 1S 1.99192 47 2S 0.71805 48 2PX 0.75381 49 2PY 0.77757 50 2PZ 0.55021 51 3S 0.53748 52 3PX 0.15721 53 3PY 0.23990 54 3PZ 0.38291 55 4XX 0.00087 56 4YY 0.00227 57 4ZZ -0.02447 58 4XY 0.01058 59 4XZ 0.00403 60 4YZ 0.00312 61 5 C 1S 1.99174 62 2S 0.73180 63 2PX 0.78622 64 2PY 0.71275 65 2PZ 0.54814 66 3S 0.38606 67 3PX 0.19904 68 3PY 0.11010 69 3PZ 0.34479 70 4XX 0.00155 71 4YY 0.00198 72 4ZZ -0.02558 73 4XY 0.01980 74 4XZ 0.00668 75 4YZ 0.00630 76 6 H 1S 0.52516 77 2S 0.25050 78 3PX 0.00368 79 3PY 0.00690 80 3PZ 0.00234 81 7 H 1S 0.52521 82 2S 0.27208 83 3PX 0.00349 84 3PY 0.00736 85 3PZ 0.00234 86 8 H 1S 0.52692 87 2S 0.26959 88 3PX 0.00909 89 3PY 0.00177 90 3PZ 0.00198 91 9 H 1S 0.52521 92 2S 0.27208 93 3PX 0.00349 94 3PY 0.00737 95 3PZ 0.00234 96 10 H 1S 0.52516 97 2S 0.25050 98 3PX 0.00368 99 3PY 0.00690 100 3PZ 0.00234 101 11 H 1S 0.50272 102 2S 0.13005 103 3PX 0.01615 104 3PY 0.00339 105 3PZ 0.00564 106 12 N 1S 1.99167 107 2S 0.78056 108 2PX 0.84860 109 2PY 0.84465 110 2PZ 0.85527 111 3S 0.89272 112 3PX 0.38782 113 3PY 0.29379 114 3PZ 0.57950 115 4XX -0.00192 116 4YY 0.00441 117 4ZZ -0.02551 118 4XY 0.00970 119 4XZ 0.00179 120 4YZ 0.00943 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.712270 0.544337 -0.034410 -0.035855 -0.053546 0.382042 2 C 0.544337 4.781386 0.514071 -0.018871 -0.035856 -0.024923 3 C -0.034410 0.514071 4.757839 0.514054 -0.034409 0.003233 4 C -0.035855 -0.018871 0.514054 4.781383 0.544359 0.000146 5 C -0.053546 -0.035856 -0.034409 0.544359 4.712270 0.003085 6 H 0.382042 -0.024923 0.003233 0.000146 0.003085 0.473717 7 H -0.034469 0.384673 -0.026766 0.003882 0.000292 -0.003081 8 H 0.004484 -0.034062 0.381155 -0.034064 0.004484 -0.000107 9 H 0.000292 0.003882 -0.026767 0.384673 -0.034469 0.000009 10 H 0.003086 0.000146 0.003233 -0.024922 0.382043 -0.000135 11 H -0.027776 0.003910 -0.000052 0.003910 -0.027775 -0.004808 12 N 0.360891 -0.013240 -0.042671 -0.013241 0.360875 -0.040609 7 8 9 10 11 12 1 C -0.034469 0.004484 0.000292 0.003086 -0.027776 0.360891 2 C 0.384673 -0.034062 0.003882 0.000146 0.003910 -0.013240 3 C -0.026766 0.381155 -0.026767 0.003233 -0.000052 -0.042671 4 C 0.003882 -0.034064 0.384673 -0.024922 0.003910 -0.013241 5 C 0.000292 0.004484 -0.034469 0.382043 -0.027775 0.360875 6 H -0.003081 -0.000107 0.000009 -0.000135 -0.004808 -0.040609 7 H 0.487335 -0.004562 -0.000109 0.000009 -0.000105 0.003386 8 H -0.004562 0.496697 -0.004563 -0.000107 0.000013 -0.000012 9 H -0.000109 -0.004563 0.487336 -0.003080 -0.000105 0.003386 10 H 0.000009 -0.000107 -0.003080 0.473718 -0.004808 -0.040611 11 H -0.000105 0.000013 -0.000105 -0.004808 0.358386 0.357162 12 N 0.003386 -0.000012 0.003386 -0.040611 0.357162 6.537150 Mulliken atomic charges: 1 1 C 0.178655 2 C -0.105452 3 C -0.008510 4 C -0.105455 5 C 0.178646 6 H 0.211430 7 H 0.189515 8 H 0.190643 9 H 0.189515 10 H 0.211428 11 H 0.342049 12 N -0.472466 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.390085 2 C 0.084063 3 C 0.182134 4 C 0.084061 5 C 0.390074 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 N -0.130417 Sum of Mulliken charges= 1.00000 APT atomic charges: 1 1 C 0.165080 2 C -0.103765 3 C 0.203295 4 C -0.103746 5 C 0.165056 6 H 0.123613 7 H 0.112747 8 H 0.103555 9 H 0.112746 10 H 0.123614 11 H 0.299559 12 N -0.201755 Sum of APT charges= 1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.288693 2 C 0.008982 3 C 0.306850 4 C 0.009000 5 C 0.288670 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 N 0.097805 Sum of APT charges= 1.00000 Electronic spatial extent (au): = 433.1659 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8727 Y= -0.0002 Z= 0.0000 Tot= 1.8727 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.7625 YY= -20.5248 ZZ= -35.4045 XY= 0.0004 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.4681 YY= 3.7058 ZZ= -11.1739 XY= 0.0004 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.2130 YYY= -0.0014 ZZZ= 0.0000 XYY= -2.8394 XXY= -0.0001 XXZ= 0.0002 XZZ= -1.7584 YZZ= -0.0002 YYZ= 0.0000 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -173.6007 YYYY= -204.3924 ZZZZ= -34.0055 XXXY= 0.0024 XXXZ= -0.0005 YYYX= 0.0010 YYYZ= 0.0002 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -64.6980 XXZZ= -51.4852 YYZZ= -53.7606 XXYZ= 0.0001 YYXZ= 0.0000 ZZXY= 0.0004 N-N= 2.159891083072D+02 E-N=-9.985014253490D+02 KE= 2.461911124939D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -14.63690 21.95575 2 (A)--O -10.45806 15.88136 3 (A)--O -10.45805 15.88007 4 (A)--O -10.41808 15.88070 5 (A)--O -10.40823 15.87962 6 (A)--O -10.40821 15.88130 7 (A)--O -1.21401 1.92582 8 (A)--O -1.02629 1.62480 9 (A)--O -0.99321 1.71052 10 (A)--O -0.86406 1.61323 11 (A)--O -0.85982 1.63317 12 (A)--O -0.79011 1.27739 13 (A)--O -0.70595 1.53651 14 (A)--O -0.69953 1.38485 15 (A)--O -0.66589 1.24621 16 (A)--O -0.65084 1.25354 17 (A)--O -0.64064 1.27248 18 (A)--O -0.57741 1.41266 19 (A)--O -0.57432 1.43529 20 (A)--O -0.50847 1.24022 21 (A)--O -0.47885 1.17007 22 (A)--V -0.25840 1.57812 23 (A)--V -0.22034 1.41375 24 (A)--V -0.12817 1.05121 25 (A)--V -0.07317 1.75526 26 (A)--V -0.05981 1.09961 27 (A)--V -0.04343 1.02585 28 (A)--V -0.03530 1.46963 29 (A)--V -0.00495 1.37003 30 (A)--V 0.01202 1.30363 31 (A)--V 0.06133 1.53157 32 (A)--V 0.08176 1.73047 33 (A)--V 0.09928 1.59254 34 (A)--V 0.10519 1.60917 35 (A)--V 0.22787 1.38947 36 (A)--V 0.25359 1.88993 37 (A)--V 0.31050 1.98984 38 (A)--V 0.32158 2.10861 39 (A)--V 0.34488 2.34737 40 (A)--V 0.36223 2.14183 41 (A)--V 0.38381 1.97910 42 (A)--V 0.38783 2.13925 43 (A)--V 0.39753 2.04499 44 (A)--V 0.40259 2.23088 45 (A)--V 0.41020 2.00449 46 (A)--V 0.43118 2.38490 47 (A)--V 0.45704 2.14327 48 (A)--V 0.49004 2.27755 49 (A)--V 0.59052 2.57286 50 (A)--V 0.60566 2.74890 51 (A)--V 0.61128 2.48985 52 (A)--V 0.62264 2.47439 53 (A)--V 0.63204 2.55653 54 (A)--V 0.64882 2.41471 55 (A)--V 0.70355 2.64914 56 (A)--V 0.71890 2.44379 57 (A)--V 0.76126 2.39568 58 (A)--V 0.78771 2.63323 59 (A)--V 0.86487 2.10344 60 (A)--V 0.90184 2.26272 61 (A)--V 0.94544 2.19098 62 (A)--V 0.96118 2.31136 63 (A)--V 1.01904 2.41058 64 (A)--V 1.05306 2.37505 65 (A)--V 1.05611 2.39035 66 (A)--V 1.17129 2.51259 67 (A)--V 1.17287 2.51424 68 (A)--V 1.19577 2.56522 69 (A)--V 1.19722 2.56060 70 (A)--V 1.22931 2.50467 71 (A)--V 1.27448 2.70105 72 (A)--V 1.49187 2.80231 73 (A)--V 1.52415 2.92348 74 (A)--V 1.55292 3.14692 75 (A)--V 1.67951 3.31552 76 (A)--V 1.68150 3.30753 77 (A)--V 1.74586 3.33662 78 (A)--V 1.75805 3.03500 79 (A)--V 1.76373 3.21727 80 (A)--V 1.76525 3.03852 81 (A)--V 1.77668 3.35464 82 (A)--V 1.81694 2.99939 83 (A)--V 1.87604 3.52175 84 (A)--V 1.91155 3.63266 85 (A)--V 2.06880 3.53057 86 (A)--V 2.08228 3.56848 87 (A)--V 2.13626 3.54240 88 (A)--V 2.15861 3.27331 89 (A)--V 2.16481 3.58123 90 (A)--V 2.19605 3.32917 91 (A)--V 2.20169 3.53428 92 (A)--V 2.20806 3.34017 93 (A)--V 2.22534 3.61618 94 (A)--V 2.22918 3.86599 95 (A)--V 2.26427 4.05717 96 (A)--V 2.26484 3.99531 97 (A)--V 2.27926 3.95565 98 (A)--V 2.36167 3.92492 99 (A)--V 2.39381 3.60564 100 (A)--V 2.39826 3.62200 101 (A)--V 2.45312 3.96863 102 (A)--V 2.57583 3.86345 103 (A)--V 2.60423 4.21135 104 (A)--V 2.61724 4.34860 105 (A)--V 2.83165 4.50870 106 (A)--V 2.85817 4.52034 107 (A)--V 2.90802 5.10831 108 (A)--V 3.03108 5.21430 109 (A)--V 3.03178 4.84107 110 (A)--V 3.04326 4.92468 111 (A)--V 3.17194 5.10349 112 (A)--V 3.28349 5.58059 113 (A)--V 3.32199 5.44066 114 (A)--V 3.75443 6.11638 115 (A)--V 3.86417 10.12247 116 (A)--V 3.94838 10.12346 117 (A)--V 3.98241 10.17073 118 (A)--V 4.13670 9.76411 119 (A)--V 4.22309 9.84891 120 (A)--V 4.57602 9.87796 Total kinetic energy from orbitals= 2.461911124939D+02 Exact polarizability: 62.430 0.000 64.529 0.000 0.000 20.226 Approx polarizability: 107.316 0.000 108.853 0.000 0.000 30.181 ******************************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: vibrational analysis pyridinum Storage needed: 43764 in NPA, 58119 in NBO ( 6290991 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99918 -10.32287 2 C 1 S Val( 2S) 0.95220 -0.40570 3 C 1 S Ryd( 3S) 0.00159 0.76058 4 C 1 S Ryd( 4S) 0.00008 3.79143 5 C 1 px Val( 2p) 1.07422 -0.26272 6 C 1 px Ryd( 3p) 0.00665 0.53544 7 C 1 py Val( 2p) 0.99151 -0.24982 8 C 1 py Ryd( 3p) 0.00563 0.70090 9 C 1 pz Val( 2p) 0.89273 -0.33293 10 C 1 pz Ryd( 3p) 0.00124 0.38492 11 C 1 dxy Ryd( 3d) 0.00123 2.34512 12 C 1 dxz Ryd( 3d) 0.00068 1.70625 13 C 1 dyz Ryd( 3d) 0.00081 1.69423 14 C 1 dx2y2 Ryd( 3d) 0.00083 2.23918 15 C 1 dz2 Ryd( 3d) 0.00043 2.12807 16 C 2 S Cor( 1S) 1.99912 -10.26444 17 C 2 S Val( 2S) 0.98866 -0.39724 18 C 2 S Ryd( 3S) 0.00068 0.97784 19 C 2 S Ryd( 4S) 0.00002 3.85858 20 C 2 px Val( 2p) 1.08631 -0.25538 21 C 2 px Ryd( 3p) 0.00477 0.60324 22 C 2 py Val( 2p) 1.19947 -0.26452 23 C 2 py Ryd( 3p) 0.00507 0.82208 24 C 2 pz Val( 2p) 0.95416 -0.31078 25 C 2 pz Ryd( 3p) 0.00024 0.42472 26 C 2 dxy Ryd( 3d) 0.00052 2.32711 27 C 2 dxz Ryd( 3d) 0.00040 1.72393 28 C 2 dyz Ryd( 3d) 0.00046 1.69917 29 C 2 dx2y2 Ryd( 3d) 0.00075 2.29263 30 C 2 dz2 Ryd( 3d) 0.00039 2.13835 31 C 3 S Cor( 1S) 1.99913 -10.27365 32 C 3 S Val( 2S) 0.99095 -0.39717 33 C 3 S Ryd( 3S) 0.00058 0.96778 34 C 3 S Ryd( 4S) 0.00003 3.85149 35 C 3 px Val( 2p) 1.22952 -0.26778 36 C 3 px Ryd( 3p) 0.00616 0.92302 37 C 3 py Val( 2p) 1.04570 -0.24041 38 C 3 py Ryd( 3p) 0.00423 0.50531 39 C 3 pz Val( 2p) 0.84324 -0.30727 40 C 3 pz Ryd( 3p) 0.00009 0.42492 41 C 3 dxy Ryd( 3d) 0.00070 2.23429 42 C 3 dxz Ryd( 3d) 0.00049 1.68096 43 C 3 dyz Ryd( 3d) 0.00046 1.72786 44 C 3 dx2y2 Ryd( 3d) 0.00074 2.35891 45 C 3 dz2 Ryd( 3d) 0.00038 2.13868 46 C 4 S Cor( 1S) 1.99912 -10.26444 47 C 4 S Val( 2S) 0.98866 -0.39724 48 C 4 S Ryd( 3S) 0.00068 0.97782 49 C 4 S Ryd( 4S) 0.00002 3.85860 50 C 4 px Val( 2p) 1.08630 -0.25538 51 C 4 px Ryd( 3p) 0.00477 0.60321 52 C 4 py Val( 2p) 1.19949 -0.26452 53 C 4 py Ryd( 3p) 0.00507 0.82212 54 C 4 pz Val( 2p) 0.95415 -0.31078 55 C 4 pz Ryd( 3p) 0.00024 0.42472 56 C 4 dxy Ryd( 3d) 0.00052 2.32710 57 C 4 dxz Ryd( 3d) 0.00040 1.72395 58 C 4 dyz Ryd( 3d) 0.00046 1.69915 59 C 4 dx2y2 Ryd( 3d) 0.00075 2.29265 60 C 4 dz2 Ryd( 3d) 0.00039 2.13835 61 C 5 S Cor( 1S) 1.99918 -10.32287 62 C 5 S Val( 2S) 0.95220 -0.40570 63 C 5 S Ryd( 3S) 0.00159 0.76057 64 C 5 S Ryd( 4S) 0.00008 3.79146 65 C 5 px Val( 2p) 1.07429 -0.26273 66 C 5 px Ryd( 3p) 0.00665 0.53553 67 C 5 py Val( 2p) 0.99144 -0.24981 68 C 5 py Ryd( 3p) 0.00563 0.70082 69 C 5 pz Val( 2p) 0.89275 -0.33293 70 C 5 pz Ryd( 3p) 0.00124 0.38492 71 C 5 dxy Ryd( 3d) 0.00123 2.34517 72 C 5 dxz Ryd( 3d) 0.00068 1.70626 73 C 5 dyz Ryd( 3d) 0.00081 1.69423 74 C 5 dx2y2 Ryd( 3d) 0.00083 2.23913 75 C 5 dz2 Ryd( 3d) 0.00043 2.12808 76 H 6 S Val( 1S) 0.71397 -0.09384 77 H 6 S Ryd( 2S) 0.00053 0.36562 78 H 6 px Ryd( 2p) 0.00015 2.46340 79 H 6 py Ryd( 2p) 0.00034 2.67549 80 H 6 pz Ryd( 2p) 0.00008 2.02041 81 H 7 S Val( 1S) 0.70179 -0.06342 82 H 7 S Ryd( 2S) 0.00048 0.39262 83 H 7 px Ryd( 2p) 0.00014 2.45243 84 H 7 py Ryd( 2p) 0.00033 2.72980 85 H 7 pz Ryd( 2p) 0.00008 2.04666 86 H 8 S Val( 1S) 0.70718 -0.06361 87 H 8 S Ryd( 2S) 0.00057 0.39412 88 H 8 px Ryd( 2p) 0.00044 2.84069 89 H 8 py Ryd( 2p) 0.00005 2.34666 90 H 8 pz Ryd( 2p) 0.00006 2.04419 91 H 9 S Val( 1S) 0.70179 -0.06342 92 H 9 S Ryd( 2S) 0.00048 0.39263 93 H 9 px Ryd( 2p) 0.00014 2.45238 94 H 9 py Ryd( 2p) 0.00033 2.72985 95 H 9 pz Ryd( 2p) 0.00008 2.04666 96 H 10 S Val( 1S) 0.71397 -0.09384 97 H 10 S Ryd( 2S) 0.00053 0.36562 98 H 10 px Ryd( 2p) 0.00015 2.46349 99 H 10 py Ryd( 2p) 0.00034 2.67539 100 H 10 pz Ryd( 2p) 0.00008 2.02041 101 H 11 S Val( 1S) 0.51475 -0.05939 102 H 11 S Ryd( 2S) 0.00143 0.36258 103 H 11 px Ryd( 2p) 0.00062 2.82970 104 H 11 py Ryd( 2p) 0.00013 2.31334 105 H 11 pz Ryd( 2p) 0.00027 2.02720 106 N 12 S Cor( 1S) 1.99937 -14.46170 107 N 12 S Val( 2S) 1.25146 -0.77662 108 N 12 S Ryd( 3S) 0.00022 1.20568 109 N 12 S Ryd( 4S) 0.00002 3.75695 110 N 12 px Val( 2p) 1.44558 -0.49499 111 N 12 px Ryd( 3p) 0.00381 1.17309 112 N 12 py Val( 2p) 1.31862 -0.48422 113 N 12 py Ryd( 3p) 0.00179 0.84382 114 N 12 pz Val( 2p) 1.45190 -0.48744 115 N 12 pz Ryd( 3p) 0.00050 0.55153 116 N 12 dxy Ryd( 3d) 0.00052 2.31728 117 N 12 dxz Ryd( 3d) 0.00030 1.64976 118 N 12 dyz Ryd( 3d) 0.00089 1.70896 119 N 12 dx2y2 Ryd( 3d) 0.00072 2.47593 120 N 12 dz2 Ryd( 3d) 0.00052 2.10538 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.07100 1.99918 3.91066 0.01916 5.92900 C 2 -0.24104 1.99912 4.22860 0.01331 6.24104 C 3 -0.12241 1.99913 4.10942 0.01386 6.12241 C 4 -0.24103 1.99912 4.22860 0.01331 6.24103 C 5 0.07098 1.99918 3.91068 0.01916 5.92902 H 6 0.28493 0.00000 0.71397 0.00110 0.71507 H 7 0.29718 0.00000 0.70179 0.00103 0.70282 H 8 0.29170 0.00000 0.70718 0.00113 0.70830 H 9 0.29719 0.00000 0.70179 0.00103 0.70281 H 10 0.28493 0.00000 0.71397 0.00110 0.71507 H 11 0.48279 0.00000 0.51475 0.00246 0.51721 N 12 -0.47622 1.99937 5.46756 0.00929 7.47622 ======================================================================= * 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( 0.71) H 7 1S( 0.70) H 8 1S( 0.71) H 9 1S( 0.70) H 10 1S( 0.71) H 11 1S( 0.51) 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 39.15208 2.84792 6 12 0 3 3 3 0.47 2(2) 1.90 39.15208 2.84792 6 12 0 3 3 3 0.47 3(1) 1.80 39.52445 2.47555 6 13 0 2 2 3 0.47 4(2) 1.80 39.52441 2.47559 6 13 0 2 2 3 0.47 5(1) 1.70 39.52445 2.47555 6 13 0 2 2 3 0.47 6(2) 1.70 39.52441 2.47559 6 13 0 2 2 3 0.47 7(1) 1.60 40.47144 1.52856 6 14 0 1 1 3 0.41 8(2) 1.60 40.47144 1.52856 6 14 0 1 1 3 0.41 9(1) 1.50 39.45930 2.54070 6 14 0 1 2 5 0.74 10(2) 1.50 40.77821 1.22179 6 15 0 0 0 3 0.47 11(3) 1.50 39.45930 2.54070 6 14 0 1 2 5 0.74 12(4) 1.50 40.77821 1.22179 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 28.78309 ( 95.944% of 30) ================== ============================ Total Lewis 40.77821 ( 97.091% of 42) ----------------------------------------------------- Valence non-Lewis 1.16105 ( 2.764% of 42) Rydberg non-Lewis 0.06074 ( 0.145% of 42) ================== ============================ Total non-Lewis 1.22179 ( 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( 38.49%)p 1.60( 61.47%)d 0.00( 0.04%) -0.0001 0.6204 -0.0023 0.0030 0.7832 0.0046 -0.0140 -0.0331 0.0000 0.0000 0.0053 0.0000 0.0000 0.0168 -0.0095 ( 49.58%) 0.7042* C 2 s( 33.47%)p 1.99( 66.48%)d 0.00( 0.05%) 0.0000 0.5784 -0.0119 -0.0002 -0.8145 -0.0194 0.0007 -0.0320 0.0000 0.0000 -0.0047 0.0000 0.0000 0.0179 -0.0119 2. (1.98154) BD ( 1) C 1 - H 6 ( 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 0.4693 -0.0193 0.6665 -0.0183 0.0000 0.0000 -0.0164 0.0000 0.0000 0.0019 0.0092 ( 35.74%) 0.5978* H 6 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0018 -0.0128 -0.0209 0.0000 3. (1.98861) 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 -0.0335 -0.0013 -0.4043 -0.0563 0.7416 0.0277 0.0000 0.0000 -0.0252 0.0000 0.0000 -0.0185 -0.0179 ( 63.32%) 0.7957* N 12 s( 36.56%)p 1.73( 63.41%)d 0.00( 0.03%) -0.0001 0.6047 -0.0037 0.0006 0.3659 -0.0187 -0.7069 -0.0132 0.0000 0.0000 -0.0107 0.0000 0.0000 -0.0059 -0.0115 4. (1.82447) BD ( 2) C 1 - N 12 ( 28.55%) 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 0.0000 0.0000 0.0000 0.0000 0.9991 0.0132 0.0000 -0.0102 0.0394 0.0000 0.0000 ( 71.45%) 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 0.0000 0.0000 0.0000 0.0000 0.9999 0.0036 0.0000 0.0128 -0.0077 0.0000 0.0000 5. (1.98249) BD ( 1) C 2 - C 3 ( 50.26%) 0.7089* C 2 s( 34.73%)p 1.88( 65.23%)d 0.00( 0.04%) 0.0000 0.5893 -0.0066 0.0009 0.4184 0.0371 0.6898 -0.0068 0.0000 0.0000 0.0122 0.0000 0.0000 -0.0118 -0.0115 ( 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 -0.3934 0.0234 -0.7063 -0.0290 0.0000 0.0000 0.0169 0.0000 0.0000 -0.0060 -0.0113 6. (1.54879) BD ( 2) C 2 - C 3 ( 54.27%) 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 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0080 0.0000 -0.0086 0.0228 0.0000 0.0000 ( 45.73%) 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 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0036 0.0000 -0.0241 -0.0101 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 -0.3989 0.0072 0.7228 -0.0181 0.0000 0.0000 0.0109 0.0000 0.0000 0.0085 0.0099 ( 35.17%) 0.5930* H 7 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0016 0.0116 -0.0208 0.0000 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 -0.3935 0.0234 0.7063 0.0290 0.0000 0.0000 -0.0169 0.0000 0.0000 -0.0060 -0.0113 ( 50.26%) 0.7089* C 4 s( 34.73%)p 1.88( 65.23%)d 0.00( 0.04%) 0.0000 0.5893 -0.0066 0.0009 0.4185 0.0371 -0.6897 0.0068 0.0000 0.0000 -0.0122 0.0000 0.0000 -0.0118 -0.0115 9. (1.98141) BD ( 1) C 3 - H 8 ( 64.64%) 0.8040* C 3 s( 31.07%)p 2.22( 68.89%)d 0.00( 0.03%) -0.0003 0.5573 0.0131 -0.0007 0.8298 -0.0198 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0153 -0.0101 ( 35.36%) 0.5947* H 8 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0018 -0.0242 0.0000 0.0000 10. (1.98297) BD ( 1) C 4 - C 5 ( 49.58%) 0.7042* C 4 s( 33.47%)p 1.99( 66.48%)d 0.00( 0.05%) 0.0000 0.5784 -0.0119 -0.0002 -0.8145 -0.0194 -0.0008 0.0320 0.0000 0.0000 0.0047 0.0000 0.0000 0.0179 -0.0119 ( 50.42%) 0.7100* C 5 s( 38.49%)p 1.60( 61.47%)d 0.00( 0.04%) -0.0001 0.6204 -0.0023 0.0030 0.7832 0.0046 0.0142 0.0331 0.0000 0.0000 -0.0053 0.0000 0.0000 0.0168 -0.0095 11. (1.61445) 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 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0068 0.0000 -0.0191 -0.0159 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 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0175 0.0000 0.0196 -0.0153 0.0000 0.0000 12. (1.97822) BD ( 1) C 4 - H 9 ( 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 0.3988 -0.0072 0.7229 -0.0181 0.0000 0.0000 0.0109 0.0000 0.0000 -0.0085 -0.0099 ( 35.17%) 0.5930* H 9 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0016 -0.0116 -0.0208 0.0000 13. (1.98154) BD ( 1) C 5 - H 10 ( 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 -0.4694 0.0193 0.6665 -0.0183 0.0000 0.0000 -0.0164 0.0000 0.0000 -0.0019 -0.0092 ( 35.74%) 0.5978* H 10 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0018 0.0128 -0.0209 0.0000 14. (1.98861) 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 -0.0335 -0.0013 -0.4042 -0.0563 -0.7417 -0.0277 0.0000 0.0000 0.0252 0.0000 0.0000 -0.0185 -0.0179 ( 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 0.3658 -0.0187 0.7069 0.0132 0.0000 0.0000 0.0107 0.0000 0.0000 -0.0059 -0.0115 15. (1.98630) BD ( 1) H 11 - N 12 ( 25.41%) 0.5041* H 11 s( 99.88%)p 0.00( 0.12%) -0.9994 0.0064 -0.0342 0.0000 0.0000 ( 74.59%) 0.8637* N 12 s( 26.82%)p 2.73( 73.16%)d 0.00( 0.02%) 0.0002 -0.5178 -0.0066 0.0013 0.8553 -0.0091 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0115 0.0106 16. (1.99918) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99913) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0001 0.0000 -0.0002 0.0000 0.0000 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 0.0002 0.0000 0.0000 0.0000 0.0000 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 0.0001 0.0000 0.0002 0.0000 0.0000 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 -0.0002 0.0000 0.0002 0.0000 0.0000 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 -0.0001 0.0000 0.0000 0.0000 0.0000 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 0.0180 0.0048 -0.0159 -0.7469 -0.0406 -0.5975 0.0000 0.0000 -0.2477 0.0000 0.0000 0.1462 0.0121 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 0.0000 0.0000 0.0000 0.0000 -0.0334 0.7247 0.0000 -0.4968 0.4763 0.0000 0.0000 24. (0.00270) RY*( 3) C 1 s( 0.88%)p99.99( 97.05%)d 2.33( 2.06%) 0.0000 0.0152 0.0919 -0.0129 -0.0440 0.6334 0.0408 -0.7522 0.0000 0.0000 -0.1246 0.0000 0.0000 -0.0562 0.0440 25. (0.00044) RY*( 4) C 1 s( 86.28%)p 0.01( 0.53%)d 0.15( 13.18%) 0.0000 0.0091 0.9284 0.0301 -0.0077 -0.0581 0.0431 0.0073 0.0000 -0.0001 0.3166 -0.0001 0.0000 0.1593 0.0788 26. (0.00036) RY*( 5) C 1 s( 0.00%)p 1.00( 37.86%)d 1.64( 62.14%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0047 0.6153 0.0000 0.7785 -0.1238 0.0000 0.0000 27. (0.00020) RY*( 6) C 1 s( 9.11%)p 0.17( 1.53%)d 9.81( 89.36%) 0.0000 -0.0014 0.2761 0.1219 0.0252 -0.0930 -0.0186 0.0754 0.0000 0.0000 -0.3880 0.0000 0.0000 -0.8594 -0.0665 28. (0.00007) RY*( 7) C 1 s( 79.27%)p 0.02( 1.30%)d 0.24( 19.42%) 29. (0.00002) RY*( 8) C 1 s( 19.28%)p 0.39( 7.58%)d 3.79( 73.14%) 30. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00( 9.67%)d 9.34( 90.33%) 31. (0.00001) RY*(10) C 1 s( 5.05%)p 0.12( 0.60%)d18.66( 94.35%) 32. (0.00470) RY*( 1) C 2 s( 0.82%)p99.99( 93.00%)d 7.56( 6.18%) 0.0000 -0.0121 0.0895 0.0030 0.0091 0.5677 -0.0329 -0.7788 0.0000 0.0000 0.1934 0.0000 0.0000 0.1550 0.0192 33. (0.00237) RY*( 2) C 2 s( 0.07%)p99.99( 99.16%)d10.33( 0.77%) 0.0000 -0.0020 0.0204 -0.0180 0.0387 -0.8039 0.0137 -0.5862 0.0000 0.0000 0.0491 0.0000 0.0000 -0.0722 -0.0077 34. (0.00036) RY*( 3) C 2 s( 0.00%)p 1.00( 0.11%)d99.99( 99.89%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0064 0.0328 0.0000 0.8028 0.5953 0.0000 0.0000 35. (0.00023) RY*( 4) C 2 s( 86.07%)p 0.00( 0.27%)d 0.16( 13.66%) 0.0000 0.0025 0.9252 0.0688 -0.0216 0.0232 0.0134 0.0385 0.0000 0.0001 -0.0447 0.0000 0.0000 -0.3669 0.0016 36. (0.00019) RY*( 5) C 2 s( 0.00%)p 1.00( 85.05%)d 0.18( 14.95%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0015 -0.9222 0.0000 0.2540 -0.2916 0.0000 0.0000 37. (0.00007) RY*( 6) C 2 s( 12.03%)p 0.14( 1.66%)d 7.18( 86.31%) 38. (0.00004) RY*( 7) C 2 s( 36.09%)p 0.03( 1.20%)d 1.74( 62.70%) 39. (0.00000) RY*( 8) C 2 s( 0.00%)p 1.00( 14.90%)d 5.71( 85.10%) 40. (0.00001) RY*( 9) C 2 s( 9.46%)p 0.50( 4.76%)d 9.07( 85.79%) 41. (0.00001) RY*(10) C 2 s( 55.48%)p 0.00( 0.05%)d 0.80( 44.47%) 42. (0.00524) RY*( 1) C 3 s( 1.27%)p72.36( 91.68%)d 5.57( 7.06%) 0.0000 -0.0145 0.1098 0.0199 0.0361 0.9568 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2641 0.0286 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 -0.0001 -0.0382 0.9935 0.0000 0.0000 0.1069 0.0000 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0102 -0.0158 0.0000 0.0079 0.9998 0.0000 0.0000 45. (0.00015) RY*( 4) C 3 s( 91.71%)p 0.00( 0.24%)d 0.09( 8.05%) 0.0000 0.0053 0.9531 0.0931 -0.0228 -0.0434 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.2560 0.1224 46. (0.00010) RY*( 5) C 3 s( 0.00%)p 1.00( 1.20%)d82.29( 98.80%) 47. (0.00010) RY*( 6) C 3 s( 0.00%)p 1.00( 78.72%)d 0.27( 21.28%) 48. (0.00005) RY*( 7) C 3 s( 55.87%)p 0.02( 1.03%)d 0.77( 43.10%) 49. (0.00000) RY*( 8) C 3 s( 0.00%)p 1.00( 21.31%)d 3.69( 78.69%) 50. (0.00001) RY*( 9) C 3 s( 30.07%)p 0.21( 6.18%)d 2.12( 63.75%) 51. (0.00001) RY*(10) C 3 s( 21.12%)p 0.04( 0.91%)d 3.69( 77.98%) 52. (0.00470) RY*( 1) C 4 s( 0.82%)p99.99( 93.00%)d 7.56( 6.18%) 0.0000 -0.0121 0.0895 0.0030 0.0091 0.5676 0.0329 0.7789 0.0000 0.0000 -0.1934 0.0000 0.0000 0.1551 0.0192 53. (0.00237) RY*( 2) C 4 s( 0.07%)p99.99( 99.16%)d10.35( 0.77%) 0.0000 -0.0020 0.0203 -0.0180 0.0387 -0.8040 -0.0137 0.5861 0.0000 0.0000 -0.0492 0.0000 0.0000 -0.0721 -0.0077 54. (0.00036) RY*( 3) C 4 s( 0.00%)p 1.00( 0.66%)d99.99( 99.34%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0065 -0.0809 0.0000 0.8278 -0.5551 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 0.0688 -0.0216 0.0231 -0.0134 -0.0385 0.0000 0.0002 0.0445 -0.0001 0.0000 -0.3670 0.0016 56. (0.00020) RY*( 5) C 4 s( 0.00%)p 1.00( 84.50%)d 0.18( 15.50%) 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 -0.9193 0.0000 0.1533 0.3626 -0.0001 0.0000 57. (0.00007) RY*( 6) C 4 s( 12.03%)p 0.14( 1.66%)d 7.18( 86.31%) 58. (0.00004) RY*( 7) C 4 s( 36.10%)p 0.03( 1.20%)d 1.74( 62.70%) 59. (0.00000) RY*( 8) C 4 s( 0.00%)p 1.00( 14.90%)d 5.71( 85.10%) 60. (0.00001) RY*( 9) C 4 s( 9.45%)p 0.50( 4.76%)d 9.07( 85.79%) 61. (0.00001) RY*(10) C 4 s( 55.48%)p 0.00( 0.05%)d 0.80( 44.47%) 62. (0.00574) RY*( 1) C 5 s( 0.04%)p99.99( 91.67%)d99.99( 8.29%) 0.0000 -0.0087 0.0181 0.0048 -0.0160 -0.7470 0.0406 0.5973 0.0000 0.0000 0.2478 0.0000 0.0000 0.1461 0.0120 63. (0.00270) RY*( 2) C 5 s( 0.88%)p99.99( 97.05%)d 2.33( 2.06%) 0.0000 0.0152 0.0918 -0.0129 -0.0440 0.6333 -0.0409 0.7523 0.0000 0.0000 0.1246 0.0000 0.0000 -0.0562 0.0440 64. (0.00186) RY*( 3) C 5 s( 0.00%)p 1.00( 52.32%)d 0.91( 47.68%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0151 0.7231 0.0000 -0.4984 -0.4780 0.0000 0.0000 65. (0.00044) RY*( 4) C 5 s( 86.29%)p 0.01( 0.53%)d 0.15( 13.18%) 0.0000 0.0091 0.9284 0.0301 -0.0077 -0.0580 -0.0431 -0.0073 0.0000 -0.0001 -0.3165 -0.0001 0.0000 0.1593 0.0788 66. (0.00038) RY*( 5) C 5 s( 0.00%)p 1.00( 38.08%)d 1.63( 61.92%) 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0025 0.6171 0.0000 0.7772 0.1230 0.0000 0.0000 67. (0.00020) RY*( 6) C 5 s( 9.11%)p 0.17( 1.53%)d 9.81( 89.36%) 0.0000 -0.0014 0.2761 0.1218 0.0252 -0.0929 0.0186 -0.0755 0.0000 0.0000 0.3878 0.0000 0.0000 -0.8595 -0.0665 68. (0.00007) RY*( 7) C 5 s( 79.28%)p 0.02( 1.30%)d 0.24( 19.42%) 69. (0.00002) RY*( 8) C 5 s( 19.28%)p 0.39( 7.58%)d 3.79( 73.14%) 70. (0.00000) RY*( 9) C 5 s( 0.00%)p 1.00( 9.67%)d 9.34( 90.33%) 71. (0.00001) RY*(10) C 5 s( 5.05%)p 0.12( 0.60%)d18.67( 94.35%) 72. (0.00053) RY*( 1) H 6 s( 99.47%)p 0.01( 0.53%) 0.0000 0.9974 -0.0251 -0.0682 0.0000 73. (0.00008) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 74. (0.00003) RY*( 3) H 6 s( 0.06%)p99.99( 99.94%) 75. (0.00001) RY*( 4) H 6 s( 0.53%)p99.99( 99.47%) 76. (0.00048) RY*( 1) H 7 s( 99.93%)p 0.00( 0.07%) -0.0011 0.9996 0.0266 -0.0063 0.0000 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. (0.00058) RY*( 1) H 8 s( 99.90%)p 0.00( 0.10%) -0.0010 0.9995 0.0311 0.0000 0.0000 81. (0.00006) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 82. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 83. (0.00001) RY*( 4) H 8 s( 0.16%)p99.99( 99.84%) 84. (0.00048) RY*( 1) H 9 s( 99.93%)p 0.00( 0.07%) -0.0011 0.9996 0.0266 0.0062 0.0000 85. (0.00008) RY*( 2) H 9 s( 0.00%)p 1.00(100.00%) 86. (0.00005) RY*( 3) H 9 s( 0.05%)p99.99( 99.95%) 87. (0.00001) RY*( 4) H 9 s( 0.08%)p99.99( 99.92%) 88. (0.00053) RY*( 1) H 10 s( 99.47%)p 0.01( 0.53%) 0.0000 0.9974 -0.0251 0.0681 0.0000 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. (0.00145) RY*( 1) H 11 s(100.00%)p 0.00( 0.00%) 0.0066 1.0000 -0.0058 0.0000 0.0000 93. (0.00027) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 94. (0.00013) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 1.0000 0.0000 95. (0.00001) RY*( 4) H 11 s( 0.12%)p99.99( 99.88%) 96. (0.00346) RY*( 1) N 12 s( 0.37%)p99.99( 86.65%)d35.01( 12.97%) 0.0000 0.0163 0.0581 0.0083 0.0255 0.9305 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.3576 -0.0435 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 -0.0001 -0.0137 0.9600 0.0000 0.0000 -0.2795 0.0000 0.0000 0.0001 0.0000 98. (0.00098) RY*( 3) N 12 s( 0.00%)p 1.00( 0.52%)d99.99( 99.48%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0084 -0.0720 0.0000 -0.0322 0.9969 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 0.0000 0.0000 0.0000 0.0000 -0.0079 0.9100 0.0000 0.4070 0.0789 0.0000 0.0000 100. (0.00015) RY*( 5) N 12 s( 74.78%)p 0.02( 1.50%)d 0.32( 23.72%) 0.0000 0.0073 0.8456 0.1810 0.0072 -0.1224 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.2285 0.4301 101. (0.00012) RY*( 6) N 12 s( 0.00%)p 1.00( 7.84%)d11.76( 92.16%) 0.0000 0.0000 0.0001 0.0001 0.0000 0.0000 0.0198 -0.2792 0.0000 0.0000 -0.9600 0.0000 0.0000 0.0002 0.0002 102. (0.00001) RY*( 7) N 12 s( 99.48%)p 0.00( 0.00%)d 0.01( 0.52%) 103. (0.00002) RY*( 8) N 12 s( 5.72%)p 1.99( 11.38%)d14.50( 82.90%) 104. (0.00002) RY*( 9) N 12 s( 19.72%)p 0.02( 0.46%)d 4.05( 79.83%) 105. (0.00000) RY*(10) N 12 s( 0.00%)p 1.00( 16.68%)d 4.99( 83.32%) 106. (0.01345) BD*( 1) C 1 - C 2 ( 49.58%) 0.7042* C 1 s( 38.49%)p 1.60( 61.47%)d 0.00( 0.04%) 0.0001 -0.6204 0.0023 -0.0030 -0.7832 -0.0046 0.0140 0.0331 0.0000 0.0000 -0.0053 0.0000 0.0000 -0.0168 0.0095 ( 50.42%) -0.7100* C 2 s( 33.47%)p 1.99( 66.48%)d 0.00( 0.05%) 0.0000 -0.5784 0.0119 0.0002 0.8145 0.0194 -0.0007 0.0320 0.0000 0.0000 0.0047 0.0000 0.0000 -0.0179 0.0119 107. (0.00961) BD*( 1) C 1 - H 6 ( 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 -0.4693 0.0193 -0.6665 0.0183 0.0000 0.0000 0.0164 0.0000 0.0000 -0.0019 -0.0092 ( 64.26%) -0.8016* H 6 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0018 0.0128 0.0209 0.0000 108. (0.01982) 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 -0.0335 -0.0013 -0.4043 -0.0563 0.7416 0.0277 0.0000 0.0000 -0.0252 0.0000 0.0000 -0.0185 -0.0179 ( 36.68%) -0.6057* N 12 s( 36.56%)p 1.73( 63.41%)d 0.00( 0.03%) -0.0001 0.6047 -0.0037 0.0006 0.3659 -0.0187 -0.7069 -0.0132 0.0000 0.0000 -0.0107 0.0000 0.0000 -0.0059 -0.0115 109. (0.51968) BD*( 2) C 1 - N 12 ( 71.45%) 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 0.0000 0.0000 0.0000 0.0000 0.9991 0.0132 0.0000 -0.0102 0.0394 0.0000 0.0000 ( 28.55%) -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 0.0000 0.0000 0.0000 0.0000 0.9999 0.0036 0.0000 0.0128 -0.0077 0.0000 0.0000 110. (0.01389) BD*( 1) C 2 - C 3 ( 49.74%) 0.7053* C 2 s( 34.73%)p 1.88( 65.23%)d 0.00( 0.04%) 0.0000 -0.5893 0.0066 -0.0009 -0.4184 -0.0371 -0.6898 0.0068 0.0000 0.0000 -0.0122 0.0000 0.0000 0.0118 0.0115 ( 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 0.3934 -0.0234 0.7063 0.0290 0.0000 0.0000 -0.0169 0.0000 0.0000 0.0060 0.0113 111. (0.24956) BD*( 2) C 2 - C 3 ( 45.73%) 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 0.0000 0.0000 0.0000 0.0000 -0.9997 0.0080 0.0000 0.0086 -0.0228 0.0000 0.0000 ( 54.27%) -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 0.0000 0.0000 0.0000 0.0000 -0.9997 0.0036 0.0000 0.0241 0.0101 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 0.3989 -0.0072 -0.7228 0.0181 0.0000 0.0000 -0.0109 0.0000 0.0000 -0.0085 -0.0099 ( 64.83%) -0.8052* H 7 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0016 -0.0116 0.0208 0.0000 113. (0.01389) 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 -0.3935 0.0234 0.7063 0.0290 0.0000 0.0000 -0.0169 0.0000 0.0000 -0.0060 -0.0113 ( 49.74%) -0.7053* C 4 s( 34.73%)p 1.88( 65.23%)d 0.00( 0.04%) 0.0000 0.5893 -0.0066 0.0009 0.4185 0.0371 -0.6897 0.0068 0.0000 0.0000 -0.0122 0.0000 0.0000 -0.0118 -0.0115 114. (0.01065) BD*( 1) C 3 - H 8 ( 35.36%) 0.5947* C 3 s( 31.07%)p 2.22( 68.89%)d 0.00( 0.03%) 0.0003 -0.5573 -0.0131 0.0007 -0.8298 0.0198 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0153 0.0101 ( 64.64%) -0.8040* H 8 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0018 0.0242 0.0000 0.0000 115. (0.01345) BD*( 1) C 4 - C 5 ( 50.42%) 0.7100* C 4 s( 33.47%)p 1.99( 66.48%)d 0.00( 0.05%) 0.0000 0.5784 -0.0119 -0.0002 -0.8145 -0.0194 -0.0008 0.0320 0.0000 0.0000 0.0047 0.0000 0.0000 0.0179 -0.0119 ( 49.58%) -0.7042* C 5 s( 38.49%)p 1.60( 61.47%)d 0.00( 0.04%) -0.0001 0.6204 -0.0023 0.0030 0.7832 0.0046 0.0142 0.0331 0.0000 0.0000 -0.0053 0.0000 0.0000 0.0168 -0.0095 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 0.0000 0.0000 0.0000 0.0000 -0.9997 0.0068 0.0000 0.0191 0.0159 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 0.0000 0.0000 0.0000 0.0000 -0.9995 0.0175 0.0000 -0.0196 0.0153 0.0000 0.0000 117. (0.00994) BD*( 1) C 4 - H 9 ( 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 -0.3988 0.0072 -0.7229 0.0181 0.0000 0.0000 -0.0109 0.0000 0.0000 0.0085 0.0099 ( 64.83%) -0.8052* H 9 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0016 0.0116 0.0208 0.0000 118. (0.00961) BD*( 1) C 5 - H 10 ( 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 0.4694 -0.0193 -0.6665 0.0183 0.0000 0.0000 0.0164 0.0000 0.0000 0.0019 0.0092 ( 64.26%) -0.8016* H 10 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0018 -0.0128 0.0209 0.0000 119. (0.01982) 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 -0.0335 -0.0013 -0.4042 -0.0563 -0.7417 -0.0277 0.0000 0.0000 0.0252 0.0000 0.0000 -0.0185 -0.0179 ( 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 0.3658 -0.0187 0.7069 0.0132 0.0000 0.0000 0.0107 0.0000 0.0000 -0.0059 -0.0115 120. (0.01424) BD*( 1) H 11 - N 12 ( 74.59%) 0.8637* H 11 s( 99.88%)p 0.00( 0.12%) -0.9994 0.0064 -0.0342 0.0000 0.0000 ( 25.41%) -0.5041* N 12 s( 26.82%)p 2.73( 73.16%)d 0.00( 0.02%) 0.0002 -0.5178 -0.0066 0.0013 0.8553 -0.0091 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0115 0.0106 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 90.0 359.1 90.0 356.6 2.5 90.0 182.1 3.0 3. BD ( 1) C 1 - N 12 90.0 118.4 90.0 120.9 2.6 90.0 295.7 2.6 4. BD ( 2) C 1 - N 12 90.0 118.4 0.0 0.0 90.0 0.0 0.0 90.0 5. BD ( 1) C 2 - C 3 90.0 60.0 90.0 56.3 3.7 90.0 243.3 3.3 6. BD ( 2) C 2 - C 3 90.0 60.0 0.0 0.0 90.0 0.0 0.0 90.0 8. BD ( 1) C 3 - C 4 90.0 120.0 90.0 116.7 3.3 90.0 303.7 3.7 10. BD ( 1) C 4 - C 5 90.0 180.9 90.0 177.9 3.0 90.0 3.4 2.5 11. BD ( 2) C 4 - C 5 90.0 180.9 0.0 0.0 90.0 0.0 0.0 90.0 14. BD ( 1) C 5 - N 12 90.0 241.7 90.0 239.1 2.6 90.0 64.3 2.6 109. BD*( 2) C 1 - N 12 90.0 118.4 0.0 0.0 90.0 0.0 0.0 90.0 111. BD*( 2) C 2 - C 3 90.0 60.0 0.0 0.0 90.0 0.0 0.0 90.0 116. BD*( 2) C 4 - C 5 90.0 180.9 0.0 0.0 90.0 0.0 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 6 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 7 1.02 1.24 0.032 1. BD ( 1) C 1 - C 2 /114. BD*( 1) C 3 - H 8 2.01 1.24 0.045 1. BD ( 1) C 1 - C 2 /120. BD*( 1) H 11 - N 12 2.65 1.17 0.050 2. BD ( 1) C 1 - H 6 / 32. RY*( 1) C 2 1.30 1.82 0.044 2. BD ( 1) C 1 - H 6 / 96. RY*( 1) N 12 0.96 2.18 0.041 2. BD ( 1) C 1 - H 6 /106. BD*( 1) C 1 - C 2 1.18 1.12 0.032 2. BD ( 1) C 1 - H 6 /110. BD*( 1) C 2 - C 3 3.31 1.12 0.054 2. BD ( 1) C 1 - H 6 /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 2.00 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 7 1.46 1.38 0.040 3. BD ( 1) C 1 - N 12 /118. BD*( 1) C 5 - H 10 1.30 1.35 0.037 3. BD ( 1) C 1 - N 12 /119. BD*( 1) C 5 - N 12 2.11 1.33 0.047 3. BD ( 1) C 1 - N 12 /120. BD*( 1) H 11 - 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 6 2.49 1.19 0.049 5. BD ( 1) C 2 - C 3 /112. BD*( 1) C 2 - H 7 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 8 0.95 1.21 0.030 5. BD ( 1) C 2 - C 3 /117. BD*( 1) C 4 - H 9 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 47.07 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 7 / 22. RY*( 1) C 1 1.00 1.67 0.037 7. BD ( 1) C 2 - H 7 / 42. RY*( 1) C 3 1.17 1.80 0.041 7. BD ( 1) C 2 - H 7 /106. BD*( 1) C 1 - C 2 0.86 1.09 0.027 7. BD ( 1) C 2 - H 7 /108. BD*( 1) C 1 - N 12 4.91 0.99 0.062 7. BD ( 1) C 2 - H 7 /110. BD*( 1) C 2 - C 3 0.97 1.08 0.029 7. BD ( 1) C 2 - H 7 /113. BD*( 1) C 3 - C 4 3.46 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 7 2.18 1.21 0.046 8. BD ( 1) C 3 - C 4 /114. BD*( 1) C 3 - H 8 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 9 1.21 1.21 0.034 8. BD ( 1) C 3 - C 4 /118. BD*( 1) C 5 - H 10 2.49 1.19 0.049 9. BD ( 1) C 3 - H 8 / 32. RY*( 1) C 2 1.09 1.79 0.039 9. BD ( 1) C 3 - H 8 / 52. RY*( 1) C 4 1.09 1.79 0.039 9. BD ( 1) C 3 - H 8 /106. BD*( 1) C 1 - C 2 3.73 1.09 0.057 9. BD ( 1) C 3 - H 8 /110. BD*( 1) C 2 - C 3 0.75 1.08 0.026 9. BD ( 1) C 3 - H 8 /113. BD*( 1) C 3 - C 4 0.75 1.08 0.026 9. BD ( 1) C 3 - H 8 /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 8 2.01 1.24 0.045 10. BD ( 1) C 4 - C 5 /117. BD*( 1) C 4 - H 9 1.02 1.24 0.032 10. BD ( 1) C 4 - C 5 /118. BD*( 1) C 5 - H 10 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 11 - N 12 2.64 1.17 0.050 11. BD ( 2) C 4 - C 5 / 47. RY*( 6) 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 15.42 0.22 0.054 11. BD ( 2) C 4 - C 5 /111. BD*( 2) C 2 - C 3 20.70 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 9 / 42. RY*( 1) C 3 1.17 1.80 0.041 12. BD ( 1) C 4 - H 9 / 62. RY*( 1) C 5 1.00 1.67 0.037 12. BD ( 1) C 4 - H 9 /110. BD*( 1) C 2 - C 3 3.46 1.08 0.055 12. BD ( 1) C 4 - H 9 /113. BD*( 1) C 3 - C 4 0.97 1.08 0.029 12. BD ( 1) C 4 - H 9 /115. BD*( 1) C 4 - C 5 0.87 1.09 0.027 12. BD ( 1) C 4 - H 9 /119. BD*( 1) C 5 - N 12 4.91 0.99 0.062 13. BD ( 1) C 5 - H 10 / 52. RY*( 1) C 4 1.30 1.82 0.044 13. BD ( 1) C 5 - H 10 / 96. RY*( 1) N 12 0.96 2.18 0.041 13. BD ( 1) C 5 - H 10 /108. BD*( 1) C 1 - N 12 5.21 1.02 0.065 13. BD ( 1) C 5 - H 10 /113. BD*( 1) C 3 - C 4 3.31 1.12 0.054 13. BD ( 1) C 5 - H 10 /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 2.00 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 6 1.30 1.35 0.037 14. BD ( 1) C 5 - N 12 /108. BD*( 1) C 1 - N 12 2.11 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 9 1.47 1.38 0.040 14. BD ( 1) C 5 - N 12 /120. BD*( 1) H 11 - N 12 0.74 1.31 0.028 15. BD ( 1) H 11 - N 12 / 22. RY*( 1) C 1 1.25 1.85 0.043 15. BD ( 1) H 11 - N 12 / 62. RY*( 1) C 5 1.25 1.85 0.043 15. BD ( 1) H 11 - N 12 /106. BD*( 1) C 1 - C 2 2.95 1.26 0.054 15. BD ( 1) H 11 - 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 / 72. RY*( 1) H 6 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 7 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 11 - 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 / 76. RY*( 1) H 7 0.56 10.65 0.069 17. CR ( 1) C 2 /107. BD*( 1) C 1 - H 6 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 0.65 10.63 0.075 17. CR ( 1) C 2 /114. BD*( 1) C 3 - H 8 0.54 10.58 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 / 80. RY*( 1) H 8 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 7 0.61 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 9 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 / 84. RY*( 1) H 9 0.56 10.65 0.069 19. CR ( 1) C 4 /110. BD*( 1) C 2 - C 3 0.65 10.63 0.075 19. CR ( 1) C 4 /114. BD*( 1) C 3 - H 8 0.54 10.57 0.067 19. CR ( 1) C 4 /118. BD*( 1) C 5 - H 10 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 / 88. RY*( 1) H 10 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 9 0.52 10.63 0.067 20. CR ( 1) C 5 /120. BD*( 1) H 11 - 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 50.25 0.08 0.090 109. BD*( 2) C 1 - N 12 /116. BD*( 2) C 4 - C 5 31.24 0.07 0.068 111. BD*( 2) C 2 - C 3 / 36. RY*( 5) C 2 1.45 0.75 0.083 111. BD*( 2) C 2 - C 3 / 47. RY*( 6) 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 -0.92648 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 6 1.98154 -0.75115 119(v),110(v),32(v),106(g) 96(v) 3. BD ( 1) C 1 - N 12 1.98861 -1.06562 119(g),62(v),112(v),33(v) 118(v),63(v),106(g),120(g) 4. BD ( 2) C 1 - N 12 1.82447 -0.56812 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 1.54879 -0.44891 109(v),116(v),26(v),56(v) 7. BD ( 1) C 2 - H 7 1.97822 -0.71855 108(v),113(v),42(v),22(v) 110(g),106(g) 8. BD ( 1) C 3 - C 4 1.98249 -0.90377 118(v),112(v),115(g),63(v) 110(g),117(g),33(v),32(v) 114(g) 9. BD ( 1) C 3 - H 8 1.98141 -0.71806 106(v),115(v),32(v),52(v) 110(g),113(g) 10. BD ( 1) C 4 - C 5 1.98297 -0.92650 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 1.61445 -0.46666 111(v),109(v),99(v),116(g) 47(v) 12. BD ( 1) C 4 - H 9 1.97822 -0.71855 119(v),110(v),42(v),62(v) 113(g),115(g) 13. BD ( 1) C 5 - H 10 1.98154 -0.75115 108(v),113(v),52(v),115(g) 96(v) 14. BD ( 1) C 5 - N 12 1.98861 -1.06559 108(g),22(v),117(v),53(v) 107(v),24(v),115(g),120(g) 15. BD ( 1) H 11 - N 12 1.98630 -0.89229 106(v),115(v),22(v),62(v) 16. CR ( 1) C 1 1.99918 -10.32333 33(v),119(v),120(v),110(v) 106(g),97(v),72(v),112(v) 17. CR ( 1) C 2 1.99913 -10.26482 43(v),24(v),22(v),107(v) 113(v),76(v),114(v),108(v) 18. CR ( 1) C 3 1.99914 -10.27397 33(v),53(v),106(v),115(v) 112(v),117(v),80(v) 19. CR ( 1) C 4 1.99913 -10.26482 43(v),63(v),62(v),118(v) 110(v),84(v),114(v),119(v) 20. CR ( 1) C 5 1.99918 -10.32332 53(v),108(v),120(v),113(v) 115(g),97(v),88(v),117(v) 21. CR ( 1) N 12 1.99937 -14.46219 24(v),63(v) 22. RY*( 1) C 1 0.00574 0.95546 23. RY*( 2) C 1 0.00295 1.00696 24. RY*( 3) C 1 0.00270 0.44755 25. RY*( 4) C 1 0.00044 0.92558 26. RY*( 5) C 1 0.00036 1.19575 27. RY*( 6) C 1 0.00020 2.04845 28. RY*( 7) C 1 0.00007 3.61291 29. RY*( 8) C 1 0.00002 2.35168 30. RY*( 9) C 1 0.00000 1.57810 31. RY*( 10) C 1 0.00001 2.12839 32. RY*( 1) C 2 0.00470 1.06704 33. RY*( 2) C 2 0.00237 0.51525 34. RY*( 3) C 2 0.00036 1.73024 35. RY*( 4) C 2 0.00023 1.06871 36. RY*( 5) C 2 0.00019 0.58184 37. RY*( 6) C 2 0.00007 2.11835 38. RY*( 7) C 2 0.00004 2.91455 39. RY*( 8) C 2 0.00000 1.53582 40. RY*( 9) C 2 0.00001 2.30968 41. RY*( 10) C 2 0.00001 3.00721 42. RY*( 1) C 3 0.00524 1.08102 43. RY*( 2) C 3 0.00270 0.51746 44. RY*( 3) C 3 0.00055 1.72729 45. RY*( 4) C 3 0.00015 0.92235 46. RY*( 5) C 3 0.00010 2.20842 47. RY*( 6) C 3 0.00010 0.65448 48. RY*( 7) C 3 0.00005 3.28308 49. RY*( 8) C 3 0.00000 1.45121 50. RY*( 9) C 3 0.00001 2.51653 51. RY*( 10) C 3 0.00001 2.43251 52. RY*( 1) C 4 0.00470 1.06704 53. RY*( 2) C 4 0.00237 0.51525 54. RY*( 3) C 4 0.00036 1.72439 55. RY*( 4) C 4 0.00023 1.06874 56. RY*( 5) C 4 0.00020 0.58755 57. RY*( 6) C 4 0.00007 2.11822 58. RY*( 7) C 4 0.00004 2.91466 59. RY*( 8) C 4 0.00000 1.53581 60. RY*( 9) C 4 0.00001 2.30967 61. RY*( 10) C 4 0.00001 3.00721 62. RY*( 1) C 5 0.00574 0.95546 63. RY*( 2) C 5 0.00270 0.44757 64. RY*( 3) C 5 0.00186 1.01615 65. RY*( 4) C 5 0.00044 0.92552 66. RY*( 5) C 5 0.00038 1.19212 67. RY*( 6) C 5 0.00020 2.04849 68. RY*( 7) C 5 0.00007 3.61293 69. RY*( 8) C 5 0.00002 2.35169 70. RY*( 9) C 5 0.00000 1.57810 71. RY*( 10) C 5 0.00001 2.12841 72. RY*( 1) H 6 0.00053 0.36216 73. RY*( 2) H 6 0.00008 2.02041 74. RY*( 3) H 6 0.00003 2.43340 75. RY*( 4) H 6 0.00001 2.70225 76. RY*( 1) H 7 0.00048 0.38901 77. RY*( 2) H 7 0.00008 2.04666 78. RY*( 3) H 7 0.00005 2.33962 79. RY*( 4) H 7 0.00001 2.83979 80. RY*( 1) H 8 0.00058 0.38830 81. RY*( 2) H 8 0.00006 2.04419 82. RY*( 3) H 8 0.00005 2.34666 83. RY*( 4) H 8 0.00001 2.83992 84. RY*( 1) H 9 0.00048 0.38901 85. RY*( 2) H 9 0.00008 2.04666 86. RY*( 3) H 9 0.00005 2.33963 87. RY*( 4) H 9 0.00001 2.83979 88. RY*( 1) H 10 0.00053 0.36216 89. RY*( 2) H 10 0.00008 2.02041 90. RY*( 3) H 10 0.00003 2.43342 91. RY*( 4) H 10 0.00001 2.70224 92. RY*( 1) H 11 0.00145 0.36028 93. RY*( 2) H 11 0.00027 2.02720 94. RY*( 3) H 11 0.00013 2.31334 95. RY*( 4) H 11 0.00001 2.81652 96. RY*( 1) N 12 0.00346 1.43270 97. RY*( 2) N 12 0.00148 1.01367 98. RY*( 3) N 12 0.00098 1.70247 99. RY*( 4) N 12 0.00061 0.70226 100. RY*( 5) N 12 0.00015 1.27930 101. RY*( 6) N 12 0.00012 2.14162 102. RY*( 7) N 12 0.00001 3.72970 103. RY*( 8) N 12 0.00002 2.13683 104. RY*( 9) N 12 0.00002 2.13587 105. RY*( 10) N 12 0.00000 1.50473 106. BD*( 1) C 1 - C 2 0.01345 0.36725 107. BD*( 1) C 1 - H 6 0.00961 0.28658 108. BD*( 1) C 1 - N 12 0.01982 0.26869 109. BD*( 2) C 1 - N 12 0.51968 -0.24687 111(v),116(v),23(g),99(g) 36(v),98(g) 110. BD*( 1) C 2 - C 3 0.01389 0.36484 111. BD*( 2) C 2 - C 3 0.24956 -0.16847 116(v),109(v),47(g),36(g) 112. BD*( 1) C 2 - H 7 0.00994 0.30952 113. BD*( 1) C 3 - C 4 0.01389 0.36481 114. BD*( 1) C 3 - H 8 0.01065 0.31018 115. BD*( 1) C 4 - C 5 0.01345 0.36729 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 9 0.00994 0.30953 118. BD*( 1) C 5 - H 10 0.00961 0.28659 119. BD*( 1) C 5 - N 12 0.01982 0.26865 120. BD*( 1) H 11 - N 12 0.01424 0.24491 ------------------------------- Total Lewis 40.77821 ( 97.0910%) Valence non-Lewis 1.16105 ( 2.7644%) Rydberg non-Lewis 0.06074 ( 0.1446%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 1.00000 Full mass-weighted force constant matrix: Low frequencies --- -7.1461 -0.0006 0.0007 0.0009 17.3536 18.5412 Low frequencies --- 392.4560 404.0640 620.4712 Diagonal vibrational polarizability: 1.1323207 1.2922461 9.8332573 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 392.4559 404.0640 620.4712 Red. masses -- 2.9475 2.7453 6.2544 Frc consts -- 0.2675 0.2641 1.4187 IR Inten -- 0.9648 0.0000 0.0144 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.11 0.00 0.00 0.19 -0.03 0.20 0.00 2 6 0.00 0.00 0.14 0.00 0.00 -0.20 0.03 0.23 0.00 3 6 0.00 0.00 -0.25 0.00 0.00 0.00 0.39 0.00 0.00 4 6 0.00 0.00 0.14 0.00 0.00 0.20 0.03 -0.23 0.00 5 6 0.00 0.00 0.11 0.00 0.00 -0.19 -0.03 -0.20 0.00 6 1 0.00 0.00 0.20 0.00 0.00 0.51 0.25 0.01 0.00 7 1 0.00 0.00 0.29 0.00 0.00 -0.40 -0.25 0.08 0.00 8 1 0.00 0.00 -0.61 0.00 0.00 0.00 0.39 0.00 0.00 9 1 0.00 0.00 0.29 0.00 0.00 0.40 -0.25 -0.08 0.00 10 1 0.00 0.00 0.20 0.00 0.00 -0.51 0.25 -0.01 0.00 11 1 0.00 0.00 -0.46 0.00 0.00 0.00 -0.35 0.00 0.00 12 7 0.00 0.00 -0.21 0.00 0.00 0.00 -0.34 0.00 0.00 4 5 6 A A A Frequencies -- 645.2554 676.9190 747.7776 Red. masses -- 6.2039 1.7605 1.5795 Frc consts -- 1.5219 0.4753 0.5204 IR Inten -- 0.2820 89.0867 82.2730 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.23 0.00 0.00 0.00 0.08 0.00 0.00 0.12 2 6 0.23 -0.23 0.00 0.00 0.00 -0.11 0.00 0.00 -0.06 3 6 0.00 -0.17 0.00 0.00 0.00 0.05 0.00 0.00 0.11 4 6 -0.23 -0.23 0.00 0.00 0.00 -0.11 0.00 0.00 -0.06 5 6 -0.22 0.23 0.00 0.00 0.00 0.08 0.00 0.00 0.12 6 1 0.13 0.30 0.00 0.00 0.00 0.54 0.00 0.00 -0.16 7 1 0.05 -0.34 0.00 0.00 0.00 0.16 0.00 0.00 -0.51 8 1 0.00 0.22 0.00 0.00 0.00 0.49 0.00 0.00 -0.17 9 1 -0.05 -0.34 0.00 0.00 0.00 0.16 0.00 0.00 -0.51 10 1 -0.13 0.30 0.00 0.00 0.00 0.54 0.00 0.00 -0.16 11 1 0.00 -0.19 0.00 0.00 0.00 0.26 0.00 0.00 -0.59 12 7 0.00 0.15 0.00 0.00 0.00 -0.15 0.00 0.00 -0.06 7 8 9 A A A Frequencies -- 855.0854 882.3286 991.9245 Red. masses -- 1.2250 1.2600 1.2774 Frc consts -- 0.5277 0.5780 0.7405 IR Inten -- 11.4061 0.0000 1.5940 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.09 0.00 0.00 -0.09 2 6 0.00 0.00 0.05 0.00 0.00 -0.05 0.00 0.00 0.03 3 6 0.00 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.06 4 6 0.00 0.00 0.05 0.00 0.00 0.05 0.00 0.00 0.03 5 6 0.00 0.00 0.00 0.00 0.00 0.09 0.00 0.00 -0.09 6 1 0.00 0.00 0.00 0.00 0.00 0.53 0.00 0.00 0.58 7 1 0.00 0.00 -0.33 0.00 0.00 0.46 0.00 0.00 -0.19 8 1 0.00 0.00 -0.39 0.00 0.00 0.00 0.00 0.00 -0.34 9 1 0.00 0.00 -0.33 0.00 0.00 -0.46 0.00 0.00 -0.19 10 1 0.00 0.00 0.00 0.00 0.00 -0.53 0.00 0.00 0.58 11 1 0.00 0.00 0.78 0.00 0.00 0.00 0.00 0.00 -0.33 12 7 0.00 0.00 -0.10 0.00 0.00 0.00 0.00 0.00 0.05 10 11 12 A A A Frequencies -- 1005.3169 1022.5077 1047.8921 Red. masses -- 1.3867 6.1927 4.2484 Frc consts -- 0.8257 3.8147 2.7486 IR Inten -- 0.0000 3.6242 0.4353 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.08 0.03 0.13 0.00 -0.17 -0.19 0.00 2 6 0.00 0.00 0.10 -0.18 0.32 0.00 -0.06 0.01 0.00 3 6 0.00 0.00 0.00 -0.11 0.00 0.00 0.35 0.00 0.00 4 6 0.00 0.00 -0.10 -0.18 -0.32 0.00 -0.06 -0.01 0.00 5 6 0.00 0.00 0.08 0.03 -0.13 0.00 -0.17 0.19 0.00 6 1 0.00 0.00 0.43 -0.01 0.19 0.00 -0.45 -0.02 0.00 7 1 0.00 0.00 -0.55 -0.24 0.32 0.00 -0.25 -0.10 0.00 8 1 0.00 0.00 0.00 -0.13 0.00 0.00 0.37 0.00 0.00 9 1 0.00 0.00 0.55 -0.24 -0.32 0.00 -0.25 0.10 0.00 10 1 0.00 0.00 -0.43 -0.01 -0.19 0.00 -0.45 0.02 0.00 11 1 0.00 0.00 0.00 0.39 0.00 0.00 0.17 0.00 0.00 12 7 0.00 0.00 0.00 0.36 0.00 0.00 0.16 0.00 0.00 13 14 15 A A A Frequencies -- 1052.1855 1082.4693 1087.2363 Red. masses -- 1.3591 1.9461 1.7361 Frc consts -- 0.8865 1.3435 1.2091 IR Inten -- 0.3981 2.7479 4.2363 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.02 0.15 0.00 0.08 0.08 0.00 2 6 0.00 0.00 -0.08 -0.02 -0.12 0.00 -0.07 0.08 0.00 3 6 0.00 0.00 0.14 0.04 0.00 0.00 0.00 -0.10 0.00 4 6 0.00 0.00 -0.08 -0.02 0.12 0.00 0.07 0.08 0.00 5 6 0.00 0.00 0.01 0.02 -0.15 0.00 -0.08 0.08 0.00 6 1 0.00 0.00 -0.10 -0.17 0.30 0.00 0.35 -0.10 0.00 7 1 0.00 0.00 0.44 -0.45 -0.37 0.00 -0.31 -0.04 0.00 8 1 0.00 0.00 -0.75 0.05 0.00 0.00 0.00 -0.57 0.00 9 1 0.00 0.00 0.44 -0.45 0.37 0.00 0.31 -0.04 0.00 10 1 0.00 0.00 -0.10 -0.17 -0.30 0.00 -0.35 -0.10 0.00 11 1 0.00 0.00 0.04 0.06 0.00 0.00 0.00 -0.38 0.00 12 7 0.00 0.00 0.01 0.06 0.00 0.00 0.00 -0.09 0.00 16 17 18 A A A Frequencies -- 1199.6120 1228.8839 1299.9170 Red. masses -- 1.0923 1.1871 1.3896 Frc consts -- 0.9261 1.0563 1.3835 IR Inten -- 2.7145 1.7901 3.1496 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.05 -0.06 0.00 -0.05 0.06 0.00 2 6 -0.04 -0.02 0.00 -0.05 0.00 0.00 0.02 0.02 0.00 3 6 0.00 0.06 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 0.04 -0.02 0.00 -0.05 0.00 0.00 -0.02 0.02 0.00 5 6 -0.01 -0.01 0.00 0.05 0.06 0.00 0.05 0.06 0.00 6 1 0.12 -0.08 0.00 0.43 -0.33 0.00 -0.40 0.30 0.00 7 1 -0.45 -0.25 0.00 -0.40 -0.19 0.00 -0.04 -0.01 0.00 8 1 0.00 0.65 0.00 0.00 0.00 0.00 0.00 0.19 0.00 9 1 0.45 -0.25 0.00 -0.40 0.19 0.00 0.04 -0.01 0.00 10 1 -0.12 -0.08 0.00 0.43 0.33 0.00 0.40 0.30 0.00 11 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.65 0.00 12 7 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.13 0.00 19 20 21 A A A Frequencies -- 1374.1910 1415.9756 1523.8663 Red. masses -- 2.6541 1.4785 1.9719 Frc consts -- 2.9530 1.7466 2.6979 IR Inten -- 10.6787 3.0938 21.1834 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.10 0.00 -0.02 -0.02 0.00 0.07 -0.10 0.00 2 6 -0.10 -0.05 0.00 0.13 0.05 0.00 0.11 0.10 0.00 3 6 0.00 0.19 0.00 0.00 0.02 0.00 -0.10 0.00 0.00 4 6 0.10 -0.05 0.00 -0.13 0.05 0.00 0.11 -0.10 0.00 5 6 -0.17 -0.10 0.00 0.02 -0.02 0.00 0.07 0.10 0.00 6 1 -0.40 0.31 0.00 -0.21 0.10 0.00 -0.41 0.22 0.00 7 1 -0.15 -0.07 0.00 -0.39 -0.23 0.00 -0.44 -0.19 0.00 8 1 0.00 -0.44 0.00 0.00 -0.45 0.00 -0.12 0.00 0.00 9 1 0.15 -0.07 0.00 0.39 -0.23 0.00 -0.44 0.19 0.00 10 1 0.40 0.31 0.00 0.21 0.10 0.00 -0.41 -0.22 0.00 11 1 0.00 -0.31 0.00 0.00 0.50 0.00 -0.08 0.00 0.00 12 7 0.00 0.11 0.00 0.00 -0.05 0.00 -0.07 0.00 0.00 22 23 24 A A A Frequencies -- 1580.2648 1656.6753 1676.8246 Red. masses -- 2.0692 3.4740 4.7963 Frc consts -- 3.0445 5.6176 7.9457 IR Inten -- 48.0016 31.7788 33.7075 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.02 0.00 -0.01 -0.14 0.00 0.28 -0.09 0.00 2 6 0.06 -0.08 0.00 0.10 0.13 0.00 -0.26 -0.05 0.00 3 6 0.00 0.20 0.00 0.00 -0.22 0.00 0.12 0.00 0.00 4 6 -0.06 -0.08 0.00 -0.10 0.13 0.00 -0.26 0.05 0.00 5 6 0.13 0.02 0.00 0.01 -0.14 0.00 0.28 0.09 0.00 6 1 0.25 -0.26 0.00 -0.07 -0.13 0.00 -0.32 0.35 0.00 7 1 -0.04 -0.16 0.00 -0.20 -0.02 0.00 0.19 0.22 0.00 8 1 0.00 -0.48 0.00 0.00 0.23 0.00 0.15 0.00 0.00 9 1 0.04 -0.16 0.00 0.20 -0.02 0.00 0.19 -0.22 0.00 10 1 -0.25 -0.26 0.00 0.07 -0.13 0.00 -0.32 -0.35 0.00 11 1 0.00 -0.60 0.00 0.00 -0.78 0.00 -0.14 0.00 0.00 12 7 0.00 0.06 0.00 0.00 0.26 0.00 -0.13 0.00 0.00 25 26 27 A A A Frequencies -- 3224.5775 3241.0723 3242.5791 Red. masses -- 1.0920 1.0918 1.0949 Frc consts -- 6.6896 6.7572 6.7829 IR Inten -- 0.2811 0.7482 10.9664 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.02 0.00 0.02 0.03 0.00 2 6 0.01 -0.02 0.00 0.03 -0.05 0.00 0.02 -0.04 0.00 3 6 -0.08 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 4 6 0.01 0.02 0.00 -0.03 -0.05 0.00 0.02 0.04 0.00 5 6 0.00 0.00 0.00 -0.02 0.02 0.00 0.02 -0.03 0.00 6 1 -0.03 -0.05 0.00 -0.19 -0.27 0.00 -0.21 -0.30 0.00 7 1 -0.12 0.21 0.00 -0.30 0.55 0.00 -0.26 0.49 0.00 8 1 0.93 0.00 0.00 0.00 0.00 0.00 -0.33 0.00 0.00 9 1 -0.12 -0.21 0.00 0.30 0.55 0.00 -0.26 -0.49 0.00 10 1 -0.03 0.05 0.00 0.19 -0.27 0.00 -0.21 0.30 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 12 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 3252.8313 3254.2311 3568.7460 Red. masses -- 1.0983 1.1007 1.0806 Frc consts -- 6.8470 6.8677 8.1086 IR Inten -- 20.5047 0.2749 158.4242 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 0.00 -0.03 -0.04 0.00 0.00 0.00 0.00 2 6 0.02 -0.02 0.00 0.02 -0.03 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 4 6 -0.02 -0.02 0.00 0.02 0.03 0.00 0.00 0.00 0.00 5 6 0.03 -0.04 0.00 -0.03 0.04 0.00 0.00 0.00 0.00 6 1 0.36 0.51 0.00 0.34 0.49 0.00 0.01 0.01 0.00 7 1 -0.16 0.29 0.00 -0.17 0.31 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 0.00 0.00 9 1 0.16 0.29 0.00 -0.17 -0.31 0.00 0.00 0.00 0.00 10 1 -0.36 0.51 0.00 0.35 -0.49 0.00 0.01 -0.01 0.00 11 1 0.00 -0.01 0.00 -0.02 0.00 0.00 1.00 0.00 0.00 12 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 7 and mass 14.00307 Molecular mass: 80.05002 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 312.06944 318.54420 630.61364 X 1.00000 0.00002 0.00000 Y -0.00002 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.27755 0.27191 0.13735 Rotational constants (GHZ): 5.78314 5.66559 2.86188 Zero-point vibrational energy 270679.8 (Joules/Mol) 64.69404 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 564.66 581.36 892.72 928.38 973.93 (Kelvin) 1075.88 1230.28 1269.47 1427.16 1446.42 1471.16 1507.68 1513.86 1557.43 1564.29 1725.97 1768.09 1870.29 1977.15 2037.27 2192.50 2273.65 2383.58 2412.57 4639.44 4663.17 4665.34 4680.09 4682.11 5134.62 Zero-point correction= 0.103097 (Hartree/Particle) Thermal correction to Energy= 0.107468 Thermal correction to Enthalpy= 0.108412 Thermal correction to Gibbs Free Energy= 0.075597 Sum of electronic and zero-point Energies= -248.564977 Sum of electronic and thermal Energies= -248.560606 Sum of electronic and thermal Enthalpies= -248.559662 Sum of electronic and thermal Free Energies= -248.592477 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 67.437 16.851 69.066 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.642 Vibrational 65.660 10.890 4.370 Vibration 1 0.760 1.486 0.991 Vibration 2 0.769 1.461 0.948 Vibration 3 0.981 0.989 0.416 Q Log10(Q) Ln(Q) Total Bot 0.169034D-34 -34.772025 -80.065547 Total V=0 0.445634D+13 12.648979 29.125350 Vib (Bot) 0.669945D-47 -47.173961 -108.622059 Vib (Bot) 1 0.456650D+00 -0.340417 -0.783838 Vib (Bot) 2 0.439793D+00 -0.356751 -0.821451 Vib (Bot) 3 0.235576D+00 -0.627869 -1.445722 Vib (V=0) 0.176621D+01 0.247043 0.568837 Vib (V=0) 1 0.117715D+01 0.070831 0.163094 Vib (V=0) 2 0.116590D+01 0.066660 0.153490 Vib (V=0) 3 0.105272D+01 0.022312 0.051374 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281512D+08 7.449497 17.153102 Rotational 0.896269D+05 4.952439 11.403411 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000086707 -0.000025856 0.000001584 2 6 -0.000068619 0.000017899 -0.000000095 3 6 -0.000023639 0.000010230 -0.000001073 4 6 -0.000048322 -0.000026249 -0.000001569 5 6 0.000064947 0.000008328 0.000004890 6 1 -0.000017950 0.000010836 0.000000086 7 1 0.000056300 0.000015186 -0.000000112 8 1 0.000026755 -0.000002286 0.000000763 9 1 0.000053165 -0.000013066 -0.000000302 10 1 -0.000015270 -0.000008774 -0.000000748 11 1 0.000042329 -0.000000777 -0.000000297 12 7 -0.000156403 0.000014529 -0.000003127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000156403 RMS 0.000039287 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000087( 1) -0.000026( 13) 0.000002( 25) 2 C -0.000069( 2) 0.000018( 14) 0.000000( 26) 3 C -0.000024( 3) 0.000010( 15) -0.000001( 27) 4 C -0.000048( 4) -0.000026( 16) -0.000002( 28) 5 C 0.000065( 5) 0.000008( 17) 0.000005( 29) 6 H -0.000018( 6) 0.000011( 18) 0.000000( 30) 7 H 0.000056( 7) 0.000015( 19) 0.000000( 31) 8 H 0.000027( 8) -0.000002( 20) 0.000001( 32) 9 H 0.000053( 9) -0.000013( 21) 0.000000( 33) 10 H -0.000015( 10) -0.000009( 22) -0.000001( 34) 11 H 0.000042( 11) -0.000001( 23) 0.000000( 35) 12 N -0.000156( 12) 0.000015( 24) -0.000003( 36) ------------------------------------------------------------------------ Internal Forces: Max 0.000156403 RMS 0.000039287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- 0.01369 0.01379 0.02980 0.03192 0.05234 Eigenvalues --- 0.05351 0.06184 0.06611 0.07118 0.08045 Eigenvalues --- 0.08075 0.10768 0.10905 0.18494 0.20078 Eigenvalues --- 0.20325 0.20644 0.20794 0.29588 0.40334 Eigenvalues --- 0.42031 0.71177 0.72459 0.87004 1.04833 Eigenvalues --- 1.09450 1.18860 1.19087 1.33695 1.38344 Angle between quadratic step and forces= 62.58 degrees. Linear search not attempted -- first point. TrRot= -0.000053 -0.000001 0.000001 0.000000 0.000001 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.26016 0.00009 0.00000 0.00001 -0.00004 -1.26021 Y1 -2.24926 -0.00003 0.00000 -0.00004 -0.00004 -2.24930 Z1 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 X2 1.35465 -0.00007 0.00000 -0.00006 -0.00012 1.35454 Y2 -2.28969 0.00002 0.00000 0.00004 0.00004 -2.28964 Z2 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 X3 2.67499 -0.00002 0.00000 -0.00011 -0.00016 2.67483 Y3 0.00021 0.00001 0.00000 0.00002 0.00002 0.00022 Z3 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 X4 1.35424 -0.00005 0.00000 -0.00004 -0.00009 1.35415 Y4 2.28991 -0.00003 0.00000 -0.00005 -0.00005 2.28987 Z4 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 X5 -1.26052 0.00006 0.00000 -0.00001 -0.00006 -1.26058 Y5 2.24908 0.00001 0.00000 0.00001 0.00001 2.24909 Z5 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 X6 -2.42890 -0.00002 0.00000 -0.00023 -0.00028 -2.42918 Y6 -3.92985 0.00001 0.00000 0.00011 0.00011 -3.92974 Z6 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 X7 2.33272 0.00006 0.00000 0.00082 0.00077 2.33349 Y7 -4.08854 0.00002 0.00000 0.00048 0.00048 -4.08806 Z7 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 X8 4.72573 0.00003 0.00000 -0.00004 -0.00009 4.72564 Y8 0.00043 0.00000 0.00000 -0.00004 -0.00004 0.00039 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X9 2.33210 0.00005 0.00000 0.00076 0.00071 2.33281 Y9 4.08888 -0.00001 0.00000 -0.00044 -0.00044 4.08844 Z9 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 X10 -2.42960 -0.00002 0.00000 -0.00018 -0.00023 -2.42983 Y10 3.92943 -0.00001 0.00000 -0.00010 -0.00010 3.92933 Z10 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 X11 -4.39540 0.00004 0.00000 -0.00010 -0.00015 -4.39555 Y11 -0.00036 0.00000 0.00000 0.00000 -0.00001 -0.00037 Z11 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00001 X12 -2.47370 -0.00016 0.00000 -0.00020 -0.00025 -2.47395 Y12 -0.00022 0.00001 0.00000 0.00001 0.00001 -0.00021 Z12 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000156 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.000766 0.001800 YES RMS Displacement 0.000225 0.001200 YES Predicted change in Energy=-7.401285D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d,p)|C5H6N1(1+)|PCUSER|10-Mar-2011|0||# freq b3lyp/6-31g(d,p) guess=save pop=(nbo,full) geom=connectivity||vi brational analysis pyridinum||1,1|C,-0.66685,-1.190257,-0.000003|C,0.7 16851,-1.21165,-0.000004|C,1.415545,0.000109,0.000005|C,0.716635,1.211 77,0.000003|C,-0.667038,1.190163,-0.000014|H,-1.285319,-2.079586,-0.00 0002|H,1.234422,-2.163562,-0.000009|H,2.50075,0.000228,-0.0000001628|H ,1.234093,2.163743,0.000007|H,-1.285688,2.079365,-0.000005|H,-2.325945 ,-0.000191,0.000017|N,-1.309025,-0.000115,0.000009||Version=IA32W-G03R evE.01|State=1-A|HF=-248.668074|RMSD=7.199e-009|RMSF=3.929e-005|ZeroPo int=0.1030965|Thermal=0.1074683|Dipole=-0.7367883,-0.0000799,0.0000033 |DipoleDeriv=0.3548727,0.2717916,-0.0000043,-0.1354376,0.060095,0.0000 059,-0.0000023,-0.0000018,0.0802735,-0.2159742,-0.3779328,0.0000017,-0 .1774867,-0.0546046,0.0000032,0.0000003,0.0000003,-0.0407151,0.3133298 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Job cpu time: 0 days 0 hours 8 minutes 22.0 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 03 at Thu Mar 10 14:24:11 2011.