Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4688. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 18-Nov-2014 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\gck12\3rdyearlab\week 2\pryfrequencygk.chk Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity -------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 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=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; -------------------- pyridinium frequency -------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 1.4155 0.00012 0. C 0.71663 1.2118 -0.00001 C -0.66705 1.19017 0.00001 C -0.66685 -1.19028 -0.00001 C 0.71687 -1.21167 0.00001 H 2.50071 0.00024 0. H 1.23408 2.16378 -0.00001 H -1.28571 2.07936 0.00001 H -2.32592 -0.0002 -0.00001 H -1.28531 -2.0796 0.00001 H 1.23443 -2.16358 0.00002 N -1.30899 -0.00012 0. 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 1.415503 0.000117 -0.000002 2 6 0 0.716634 1.211802 -0.000008 3 6 0 -0.667048 1.190172 0.000013 4 6 0 -0.666845 -1.190275 -0.000011 5 6 0 0.716865 -1.211670 0.000008 6 1 0 2.500706 0.000240 0.000002 7 1 0 1.234076 2.163775 -0.000014 8 1 0 -1.285707 2.079361 0.000014 9 1 0 -2.325918 -0.000204 -0.000005 10 1 0 -1.285305 -2.079604 0.000005 11 1 0 1.234432 -2.163576 0.000019 12 7 0 -1.308992 -0.000124 -0.000003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398785 0.000000 3 C 2.398593 1.383851 0.000000 4 C 2.398584 2.772001 2.380447 0.000000 5 C 1.398758 2.423472 2.772014 1.383875 0.000000 6 H 1.085203 2.156570 3.383874 3.383889 2.156575 7 H 2.171251 1.083512 2.135925 3.855276 3.414841 8 H 3.408781 2.182207 1.083234 3.327688 3.852425 9 H 3.741421 3.275070 2.041775 2.041762 3.275084 10 H 3.408754 3.852417 3.327713 1.083235 2.182199 11 H 2.171256 3.414863 3.855289 2.135923 1.083513 12 N 2.724495 2.360493 1.352367 1.352336 2.360496 6 7 8 9 10 6 H 0.000000 7 H 2.507037 0.000000 8 H 4.319684 2.521197 0.000000 9 H 4.826624 4.166097 2.325216 0.000000 10 H 4.319679 4.934931 4.158965 2.325248 0.000000 11 H 2.507100 4.327351 4.934938 4.166086 2.521136 12 N 3.809698 3.339110 2.079615 1.016926 2.079615 11 12 11 H 0.000000 12 N 3.339091 0.000000 Stoichiometry C5H6N(1+) Framework group C1[X(C5H6N)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.415503 0.000106 -0.000002 2 6 0 0.716644 1.211796 -0.000008 3 6 0 -0.667039 1.190177 0.000013 4 6 0 -0.666854 -1.190270 -0.000011 5 6 0 0.716856 -1.211676 0.000008 6 1 0 2.500706 0.000221 0.000002 7 1 0 1.234093 2.163765 -0.000014 8 1 0 -1.285691 2.079371 0.000014 9 1 0 -2.325918 -0.000186 -0.000005 10 1 0 -1.285321 -2.079594 0.000005 11 1 0 1.234415 -2.163586 0.000019 12 7 0 -1.308992 -0.000114 -0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7829715 5.6657618 2.8618833 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 215.9892028945 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+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= 7.63D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=27364700. 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) = -248.668073940 A.U. after 14 cycles NFock= 14 Conv=0.26D-08 -V/T= 2.0101 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=27303599. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 5.33D-15 2.56D-09 XBig12= 8.12D+01 6.78D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 5.33D-15 2.56D-09 XBig12= 1.18D+01 8.99D-01. 36 vectors produced by pass 2 Test12= 5.33D-15 2.56D-09 XBig12= 8.91D-02 6.57D-02. 36 vectors produced by pass 3 Test12= 5.33D-15 2.56D-09 XBig12= 1.02D-04 1.69D-03. 36 vectors produced by pass 4 Test12= 5.33D-15 2.56D-09 XBig12= 6.51D-08 5.99D-05. 23 vectors produced by pass 5 Test12= 5.33D-15 2.56D-09 XBig12= 4.36D-11 2.03D-06. 3 vectors produced by pass 6 Test12= 5.33D-15 2.56D-09 XBig12= 2.18D-14 3.28D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 206 with 39 vectors. Isotropic polarizability for W= 0.000000 49.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -- -10.40822 -1.21402 -1.02629 -0.99322 -0.86405 Alpha occ. eigenvalues -- -0.85982 -0.79011 -0.70595 -0.69952 -0.66589 Alpha occ. eigenvalues -- -0.65084 -0.64064 -0.57743 -0.57431 -0.50846 Alpha occ. eigenvalues -- -0.47885 Alpha virt. eigenvalues -- -0.25840 -0.22035 -0.12817 -0.07317 -0.05981 Alpha virt. eigenvalues -- -0.04343 -0.03530 -0.00495 0.01202 0.06134 Alpha virt. eigenvalues -- 0.08176 0.09928 0.10518 0.22788 0.25359 Alpha virt. eigenvalues -- 0.31050 0.32157 0.34487 0.36224 0.38381 Alpha virt. eigenvalues -- 0.38782 0.39753 0.40259 0.41021 0.43118 Alpha virt. eigenvalues -- 0.45704 0.49004 0.59053 0.60566 0.61128 Alpha virt. eigenvalues -- 0.62264 0.63204 0.64883 0.70355 0.71890 Alpha virt. eigenvalues -- 0.76125 0.78771 0.86487 0.90185 0.94544 Alpha virt. eigenvalues -- 0.96117 1.01904 1.05306 1.05612 1.17130 Alpha virt. eigenvalues -- 1.17286 1.19576 1.19723 1.22929 1.27446 Alpha virt. eigenvalues -- 1.49189 1.52416 1.55291 1.67951 1.68150 Alpha virt. eigenvalues -- 1.74586 1.75806 1.76374 1.76524 1.77667 Alpha virt. eigenvalues -- 1.81694 1.87604 1.91155 2.06878 2.08229 Alpha virt. eigenvalues -- 2.13625 2.15861 2.16484 2.19606 2.20169 Alpha virt. eigenvalues -- 2.20806 2.22533 2.22918 2.26426 2.26484 Alpha virt. eigenvalues -- 2.27927 2.36165 2.39382 2.39826 2.45311 Alpha virt. eigenvalues -- 2.57583 2.60425 2.61722 2.83167 2.85819 Alpha virt. eigenvalues -- 2.90801 3.03108 3.03179 3.04328 3.17194 Alpha virt. eigenvalues -- 3.28349 3.32201 3.75443 3.86416 3.94838 Alpha virt. eigenvalues -- 3.98242 4.13669 4.22309 4.57602 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.63690 -10.45806 -10.45805 -10.41808 -10.40823 1 1 C 1S 0.00000 0.00000 -0.00002 0.99208 -0.00027 2 2S -0.00001 -0.00006 -0.00037 0.04947 -0.00002 3 2PX 0.00000 0.00000 0.00003 -0.00042 0.00000 4 2PY 0.00000 0.00007 -0.00001 0.00000 -0.00036 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00043 0.00044 0.00292 -0.01749 0.00010 7 3PX -0.00024 -0.00028 -0.00185 0.00432 -0.00004 8 3PY 0.00000 -0.00141 0.00021 0.00000 0.00221 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00001 0.00002 0.00013 -0.00910 0.00000 11 4YY -0.00001 0.00002 0.00011 -0.00907 0.00000 12 4ZZ 0.00000 -0.00002 -0.00011 -0.00952 0.00000 13 4XY 0.00000 0.00009 -0.00001 0.00000 0.00015 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 -0.00348 0.00469 0.02690 0.70693 17 2S 0.00009 0.00013 0.00009 0.00081 0.03543 18 2PX 0.00003 -0.00014 0.00031 -0.00013 -0.00024 19 2PY 0.00000 0.00003 -0.00001 0.00030 -0.00030 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00038 -0.00444 0.00034 0.00691 -0.01083 22 3PX 0.00014 0.00307 -0.00083 -0.00033 0.00103 23 3PY 0.00029 0.00001 0.00175 -0.00355 0.00203 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00008 0.00022 -0.00039 -0.00060 -0.00649 26 4YY -0.00004 0.00020 -0.00031 -0.00070 -0.00658 27 4ZZ 0.00000 0.00011 -0.00011 -0.00045 -0.00682 28 4XY -0.00006 -0.00002 -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 0.00004 -0.58954 0.79874 -0.00020 -0.00446 32 2S 0.00020 -0.02945 0.03917 -0.00012 -0.00050 33 2PX -0.00017 0.00013 -0.00035 -0.00007 -0.00026 34 2PY -0.00028 0.00070 -0.00083 0.00003 -0.00001 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00029 0.00802 -0.00675 -0.00196 0.00412 37 3PX 0.00028 0.00393 0.00001 -0.00059 0.00141 38 3PY -0.00003 -0.00081 -0.00184 0.00080 -0.00092 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00009 0.00537 -0.00724 0.00006 -0.00033 41 4YY 0.00012 0.00538 -0.00702 0.00001 -0.00014 42 4ZZ -0.00002 0.00563 -0.00791 -0.00004 -0.00005 43 4XY 0.00002 -0.00008 0.00016 -0.00002 -0.00001 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 0.00004 0.79882 0.58944 -0.00020 0.00440 47 2S 0.00020 0.03969 0.02875 -0.00012 0.00049 48 2PX -0.00017 -0.00023 -0.00029 -0.00007 0.00025 49 2PY 0.00028 0.00091 0.00058 -0.00003 -0.00001 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00029 -0.00965 -0.00409 -0.00196 -0.00400 52 3PX 0.00028 -0.00375 0.00117 -0.00059 -0.00136 53 3PY 0.00003 -0.00023 0.00200 -0.00080 -0.00088 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00009 -0.00726 -0.00534 0.00006 0.00033 56 4YY 0.00012 -0.00721 -0.00512 0.00001 0.00014 57 4ZZ -0.00002 -0.00771 -0.00589 -0.00004 0.00004 58 4XY -0.00002 -0.00013 -0.00013 0.00002 -0.00001 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 0.00000 0.00471 0.00346 0.02691 -0.69702 62 2S 0.00009 -0.00010 0.00013 0.00081 -0.03493 63 2PX 0.00003 0.00022 0.00026 -0.00013 0.00023 64 2PY 0.00000 0.00003 0.00000 -0.00030 -0.00030 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00038 0.00434 -0.00098 0.00691 0.01058 67 3PX 0.00014 -0.00317 0.00011 -0.00033 -0.00099 68 3PY -0.00029 -0.00051 -0.00168 0.00355 0.00196 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00008 -0.00033 -0.00030 -0.00060 0.00640 71 4YY -0.00004 -0.00028 -0.00023 -0.00070 0.00649 72 4ZZ 0.00000 -0.00014 -0.00007 -0.00045 0.00672 73 4XY 0.00006 -0.00001 0.00003 -0.00013 0.00000 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 0.00001 0.00000 0.00002 -0.00050 0.00000 77 2S 0.00005 0.00010 0.00063 0.00081 0.00001 78 3PX 0.00000 0.00000 0.00002 0.00019 0.00000 79 3PY 0.00000 0.00001 0.00000 0.00000 -0.00002 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 7 H 1S 0.00000 0.00003 -0.00008 0.00004 -0.00034 82 2S -0.00011 -0.00024 -0.00042 0.00072 0.00066 83 3PX 0.00000 -0.00003 -0.00004 -0.00005 0.00006 84 3PY -0.00002 0.00007 -0.00009 -0.00006 0.00012 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 8 H 1S -0.00003 0.00043 -0.00024 -0.00002 0.00000 87 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21 3S 0.53748 22 3PX 0.15722 23 3PY 0.23988 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 1.99174 32 2S 0.73180 33 2PX 0.78622 34 2PY 0.71274 35 2PZ 0.54814 36 3S 0.38606 37 3PX 0.19904 38 3PY 0.11009 39 3PZ 0.34479 40 4XX 0.00155 41 4YY 0.00198 42 4ZZ -0.02558 43 4XY 0.01980 44 4XZ 0.00668 45 4YZ 0.00630 46 4 C 1S 1.99174 47 2S 0.73180 48 2PX 0.78620 49 2PY 0.71278 50 2PZ 0.54812 51 3S 0.38606 52 3PX 0.19902 53 3PY 0.11012 54 3PZ 0.34477 55 4XX 0.00155 56 4YY 0.00198 57 4ZZ -0.02558 58 4XY 0.01980 59 4XZ 0.00668 60 4YZ 0.00630 61 5 C 1S 1.99192 62 2S 0.71805 63 2PX 0.75380 64 2PY 0.77758 65 2PZ 0.55021 66 3S 0.53748 67 3PX 0.15724 68 3PY 0.23986 69 3PZ 0.38291 70 4XX 0.00087 71 4YY 0.00228 72 4ZZ -0.02447 73 4XY 0.01058 74 4XZ 0.00403 75 4YZ 0.00312 76 6 H 1S 0.52693 77 2S 0.26959 78 3PX 0.00909 79 3PY 0.00177 80 3PZ 0.00198 81 7 H 1S 0.52521 82 2S 0.27208 83 3PX 0.00349 84 3PY 0.00737 85 3PZ 0.00234 86 8 H 1S 0.52516 87 2S 0.25050 88 3PX 0.00368 89 3PY 0.00690 90 3PZ 0.00234 91 9 H 1S 0.50272 92 2S 0.13005 93 3PX 0.01615 94 3PY 0.00339 95 3PZ 0.00563 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 0.52521 102 2S 0.27208 103 3PX 0.00349 104 3PY 0.00736 105 3PZ 0.00234 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 0.29378 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 4.757850 0.514056 -0.034409 -0.034410 0.514076 0.381156 2 C 0.514056 4.781376 0.544351 -0.035853 -0.018872 -0.034065 3 C -0.034409 0.544351 4.712273 -0.053542 -0.035854 0.004485 4 C -0.034410 -0.035853 -0.053542 4.712271 0.544329 0.004485 5 C 0.514076 -0.018872 -0.035854 0.544329 4.781378 -0.034065 6 H 0.381156 -0.034065 0.004485 0.004485 -0.034065 0.496706 7 H -0.026765 0.384676 -0.034470 0.000292 0.003881 -0.004563 8 H 0.003233 -0.024922 0.382042 0.003085 0.000146 -0.000107 9 H -0.000052 0.003910 -0.027776 -0.027777 0.003910 0.000013 10 H 0.003233 0.000146 0.003085 0.382042 -0.024924 -0.000107 11 H -0.026764 0.003881 0.000292 -0.034471 0.384676 -0.004562 12 N -0.042675 -0.013242 0.360879 0.360895 -0.013241 -0.000012 7 8 9 10 11 12 1 C -0.026765 0.003233 -0.000052 0.003233 -0.026764 -0.042675 2 C 0.384676 -0.024922 0.003910 0.000146 0.003881 -0.013242 3 C -0.034470 0.382042 -0.027776 0.003085 0.000292 0.360879 4 C 0.000292 0.003085 -0.027777 0.382042 -0.034471 0.360895 5 C 0.003881 0.000146 0.003910 -0.024924 0.384676 -0.013241 6 H -0.004563 -0.000107 0.000013 -0.000107 -0.004562 -0.000012 7 H 0.487330 -0.003080 -0.000105 0.000009 -0.000109 0.003386 8 H -0.003080 0.473716 -0.004808 -0.000135 0.000009 -0.040609 9 H -0.000105 -0.004808 0.358389 -0.004808 -0.000105 0.357161 10 H 0.000009 -0.000135 -0.004808 0.473715 -0.003080 -0.040608 11 H -0.000109 0.000009 -0.000105 -0.003080 0.487331 0.003386 12 N 0.003386 -0.040609 0.357161 -0.040608 0.003386 6.537146 Mulliken charges: 1 1 C -0.008529 2 C -0.105443 3 C 0.178644 4 C 0.178654 5 C -0.105441 6 H 0.190637 7 H 0.189518 8 H 0.211429 9 H 0.342049 10 H 0.211431 11 H 0.189517 12 N -0.472466 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.182108 2 C 0.084075 3 C 0.390073 4 C 0.390085 5 C 0.084076 12 N -0.130418 APT charges: 1 1 C 0.203281 2 C -0.103736 3 C 0.165048 4 C 0.165074 5 C -0.103756 6 H 0.103543 7 H 0.112755 8 H 0.123616 9 H 0.299550 10 H 0.123616 11 H 0.112755 12 N -0.201745 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.306824 2 C 0.009019 3 C 0.288664 4 C 0.288689 5 C 0.008999 12 N 0.097805 Electronic spatial extent (au): = 433.1655 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8728 Y= -0.0002 Z= 0.0000 Tot= 1.8728 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.7632 YY= -20.5242 ZZ= -35.4045 XY= 0.0004 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.4674 YY= 3.7064 ZZ= -11.1739 XY= 0.0004 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.2135 YYY= -0.0014 ZZZ= 0.0000 XYY= -2.8390 XXY= -0.0001 XXZ= 0.0000 XZZ= -1.7584 YZZ= -0.0002 YYZ= 0.0001 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -173.6017 YYYY= -204.3938 ZZZZ= -34.0055 XXXY= 0.0022 XXXZ= 0.0001 YYYX= 0.0012 YYYZ= -0.0004 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -64.6972 XXZZ= -51.4841 YYZZ= -53.7616 XXYZ= -0.0001 YYXZ= -0.0001 ZZXY= 0.0004 N-N= 2.159892028945D+02 E-N=-9.985016179165D+02 KE= 2.461911281021D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.636903 21.955750 2 O -10.458061 15.881354 3 O -10.458050 15.880070 4 O -10.418080 15.880704 5 O -10.408229 15.879624 6 O -10.408215 15.881303 7 O -1.214016 1.925827 8 O -1.026293 1.624800 9 O -0.993217 1.710515 10 O -0.864051 1.613219 11 O -0.859822 1.633174 12 O -0.790108 1.277368 13 O -0.705950 1.536496 14 O -0.699522 1.384883 15 O -0.665894 1.246216 16 O -0.650842 1.253539 17 O -0.640638 1.272485 18 O -0.577426 1.412653 19 O -0.574305 1.435297 20 O -0.508465 1.240220 21 O -0.478855 1.170066 22 V -0.258401 1.578128 23 V -0.220349 1.413750 24 V -0.128168 1.051201 25 V -0.073171 1.755260 26 V -0.059814 1.099669 27 V -0.043430 1.025831 28 V -0.035300 1.469600 29 V -0.004949 1.370001 30 V 0.012020 1.303645 31 V 0.061338 1.531574 32 V 0.081763 1.730412 33 V 0.099275 1.592501 34 V 0.105182 1.609193 35 V 0.227881 1.389514 36 V 0.253589 1.889923 37 V 0.310497 1.989844 38 V 0.321571 2.108661 39 V 0.344874 2.347461 40 V 0.362240 2.141614 41 V 0.383808 1.979105 42 V 0.387824 2.139353 43 V 0.397526 2.044983 44 V 0.402586 2.230845 45 V 0.410206 2.004484 46 V 0.431178 2.384946 47 V 0.457040 2.143264 48 V 0.490036 2.277545 49 V 0.590526 2.572867 50 V 0.605656 2.748909 51 V 0.611281 2.489837 52 V 0.622636 2.474287 53 V 0.632041 2.556604 54 V 0.648826 2.414737 55 V 0.703550 2.649160 56 V 0.718900 2.443791 57 V 0.761250 2.395640 58 V 0.787713 2.633190 59 V 0.864869 2.103468 60 V 0.901846 2.262700 61 V 0.945442 2.191005 62 V 0.961172 2.311380 63 V 1.019041 2.410584 64 V 1.053061 2.375051 65 V 1.056116 2.390353 66 V 1.171296 2.512600 67 V 1.172858 2.514228 68 V 1.195756 2.565221 69 V 1.197228 2.560602 70 V 1.229295 2.504666 71 V 1.274463 2.701014 72 V 1.491895 2.802324 73 V 1.524157 2.923505 74 V 1.552911 3.146902 75 V 1.679509 3.315537 76 V 1.681503 3.307564 77 V 1.745861 3.336541 78 V 1.758057 3.035013 79 V 1.763739 3.217317 80 V 1.765244 3.038504 81 V 1.776673 3.354644 82 V 1.816937 2.999388 83 V 1.876037 3.521774 84 V 1.911549 3.632643 85 V 2.068780 3.530567 86 V 2.082292 3.568471 87 V 2.136246 3.542400 88 V 2.158611 3.273323 89 V 2.164835 3.581234 90 V 2.196062 3.329215 91 V 2.201694 3.534375 92 V 2.208058 3.340139 93 V 2.225334 3.616066 94 V 2.229177 3.866018 95 V 2.264265 4.057169 96 V 2.264836 3.995331 97 V 2.279273 3.955659 98 V 2.361653 3.924903 99 V 2.393821 3.605642 100 V 2.398260 3.621990 101 V 2.453111 3.968641 102 V 2.575832 3.863450 103 V 2.604245 4.211341 104 V 2.617222 4.348615 105 V 2.831667 4.508623 106 V 2.858188 4.520398 107 V 2.908010 5.108373 108 V 3.031076 5.214338 109 V 3.031790 4.841050 110 V 3.043279 4.924669 111 V 3.171941 5.103538 112 V 3.283494 5.580587 113 V 3.322013 5.440657 114 V 3.754429 6.116455 115 V 3.864163 10.122438 116 V 3.948383 10.123450 117 V 3.982419 10.170755 118 V 4.136692 9.764103 119 V 4.223088 9.848894 120 V 4.576019 9.877955 Total kinetic energy from orbitals= 2.461911281021D+02 Exact polarizability: 62.429 0.000 64.530 0.000 0.000 20.226 Approx polarizability: 107.313 0.000 108.855 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: pyridinium frequency 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 -10.27365 2 C 1 S Val( 2S) 0.99094 -0.39717 3 C 1 S Ryd( 3S) 0.00058 0.96778 4 C 1 S Ryd( 4S) 0.00003 3.85150 5 C 1 px Val( 2p) 1.22952 -0.26778 6 C 1 px Ryd( 3p) 0.00616 0.92303 7 C 1 py Val( 2p) 1.04571 -0.24040 8 C 1 py Ryd( 3p) 0.00423 0.50533 9 C 1 pz Val( 2p) 0.84325 -0.30727 10 C 1 pz Ryd( 3p) 0.00009 0.42492 11 C 1 dxy Ryd( 3d) 0.00070 2.23428 12 C 1 dxz Ryd( 3d) 0.00049 1.68094 13 C 1 dyz Ryd( 3d) 0.00046 1.72787 14 C 1 dx2y2 Ryd( 3d) 0.00074 2.35893 15 C 1 dz2 Ryd( 3d) 0.00038 2.13867 16 C 2 S Cor( 1S) 1.99912 -10.26445 17 C 2 S Val( 2S) 0.98866 -0.39724 18 C 2 S Ryd( 3S) 0.00068 0.97782 19 C 2 S Ryd( 4S) 0.00002 3.85860 20 C 2 px Val( 2p) 1.08630 -0.25538 21 C 2 px Ryd( 3p) 0.00477 0.60319 22 C 2 py Val( 2p) 1.19948 -0.26452 23 C 2 py Ryd( 3p) 0.00507 0.82212 24 C 2 pz Val( 2p) 0.95415 -0.31078 25 C 2 pz Ryd( 3p) 0.00024 0.42472 26 C 2 dxy Ryd( 3d) 0.00052 2.32709 27 C 2 dxz Ryd( 3d) 0.00040 1.72394 28 C 2 dyz Ryd( 3d) 0.00046 1.69916 29 C 2 dx2y2 Ryd( 3d) 0.00075 2.29266 30 C 2 dz2 Ryd( 3d) 0.00039 2.13836 31 C 3 S Cor( 1S) 1.99918 -10.32287 32 C 3 S Val( 2S) 0.95220 -0.40570 33 C 3 S Ryd( 3S) 0.00159 0.76056 34 C 3 S Ryd( 4S) 0.00008 3.79146 35 C 3 px Val( 2p) 1.07429 -0.26273 36 C 3 px Ryd( 3p) 0.00665 0.53553 37 C 3 py Val( 2p) 0.99143 -0.24981 38 C 3 py Ryd( 3p) 0.00563 0.70082 39 C 3 pz Val( 2p) 0.89275 -0.33293 40 C 3 pz Ryd( 3p) 0.00124 0.38492 41 C 3 dxy Ryd( 3d) 0.00123 2.34517 42 C 3 dxz Ryd( 3d) 0.00068 1.70625 43 C 3 dyz Ryd( 3d) 0.00081 1.69424 44 C 3 dx2y2 Ryd( 3d) 0.00083 2.23913 45 C 3 dz2 Ryd( 3d) 0.00043 2.12807 46 C 4 S Cor( 1S) 1.99918 -10.32287 47 C 4 S Val( 2S) 0.95220 -0.40570 48 C 4 S Ryd( 3S) 0.00159 0.76057 49 C 4 S Ryd( 4S) 0.00008 3.79143 50 C 4 px Val( 2p) 1.07422 -0.26272 51 C 4 px Ryd( 3p) 0.00665 0.53543 52 C 4 py Val( 2p) 0.99151 -0.24982 53 C 4 py Ryd( 3p) 0.00563 0.70090 54 C 4 pz Val( 2p) 0.89272 -0.33293 55 C 4 pz Ryd( 3p) 0.00124 0.38492 56 C 4 dxy Ryd( 3d) 0.00123 2.34512 57 C 4 dxz Ryd( 3d) 0.00068 1.70624 58 C 4 dyz Ryd( 3d) 0.00081 1.69424 59 C 4 dx2y2 Ryd( 3d) 0.00083 2.23919 60 C 4 dz2 Ryd( 3d) 0.00043 2.12806 61 C 5 S Cor( 1S) 1.99912 -10.26445 62 C 5 S Val( 2S) 0.98866 -0.39724 63 C 5 S Ryd( 3S) 0.00068 0.97785 64 C 5 S Ryd( 4S) 0.00002 3.85858 65 C 5 px Val( 2p) 1.08631 -0.25538 66 C 5 px Ryd( 3p) 0.00477 0.60322 67 C 5 py Val( 2p) 1.19947 -0.26452 68 C 5 py Ryd( 3p) 0.00507 0.82208 69 C 5 pz Val( 2p) 0.95415 -0.31078 70 C 5 pz Ryd( 3p) 0.00024 0.42472 71 C 5 dxy Ryd( 3d) 0.00052 2.32710 72 C 5 dxz Ryd( 3d) 0.00040 1.72392 73 C 5 dyz Ryd( 3d) 0.00046 1.69918 74 C 5 dx2y2 Ryd( 3d) 0.00075 2.29264 75 C 5 dz2 Ryd( 3d) 0.00039 2.13837 76 H 6 S Val( 1S) 0.70718 -0.06361 77 H 6 S Ryd( 2S) 0.00057 0.39413 78 H 6 px Ryd( 2p) 0.00044 2.84069 79 H 6 py Ryd( 2p) 0.00005 2.34667 80 H 6 pz Ryd( 2p) 0.00006 2.04419 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 2.45238 84 H 7 py Ryd( 2p) 0.00033 2.72987 85 H 7 pz Ryd( 2p) 0.00008 2.04666 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) 0.00015 2.46349 89 H 8 py Ryd( 2p) 0.00034 2.67539 90 H 8 pz Ryd( 2p) 0.00008 2.02041 91 H 9 S Val( 1S) 0.51475 -0.05940 92 H 9 S Ryd( 2S) 0.00143 0.36259 93 H 9 px Ryd( 2p) 0.00062 2.82969 94 H 9 py Ryd( 2p) 0.00013 2.31334 95 H 9 pz Ryd( 2p) 0.00027 2.02720 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) 0.00015 2.46340 99 H 10 py Ryd( 2p) 0.00034 2.67549 100 H 10 pz Ryd( 2p) 0.00008 2.02041 101 H 11 S Val( 1S) 0.70179 -0.06342 102 H 11 S Ryd( 2S) 0.00048 0.39261 103 H 11 px Ryd( 2p) 0.00014 2.45242 104 H 11 py Ryd( 2p) 0.00033 2.72981 105 H 11 pz Ryd( 2p) 0.00008 2.04666 106 N 12 S Cor( 1S) 1.99937 -14.46169 107 N 12 S Val( 2S) 1.25146 -0.77662 108 N 12 S Ryd( 3S) 0.00022 1.20569 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 1.17308 112 N 12 py Val( 2p) 1.31862 -0.48422 113 N 12 py Ryd( 3p) 0.00179 0.84384 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 2.31727 117 N 12 dxz Ryd( 3d) 0.00030 1.64975 118 N 12 dyz Ryd( 3d) 0.00089 1.70897 119 N 12 dx2y2 Ryd( 3d) 0.00072 2.47595 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 -0.12242 1.99913 4.10943 0.01386 6.12242 C 2 -0.24102 1.99912 4.22859 0.01331 6.24102 C 3 0.07099 1.99918 3.91068 0.01916 5.92901 C 4 0.07101 1.99918 3.91066 0.01916 5.92899 C 5 -0.24103 1.99912 4.22859 0.01331 6.24103 H 6 0.29169 0.00000 0.70718 0.00113 0.70831 H 7 0.29719 0.00000 0.70179 0.00103 0.70281 H 8 0.28493 0.00000 0.71397 0.00110 0.71507 H 9 0.48278 0.00000 0.51475 0.00246 0.51722 H 10 0.28493 0.00000 0.71397 0.00110 0.71507 H 11 0.29718 0.00000 0.70179 0.00103 0.70282 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( 0.99)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 39.15208 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 39.52441 2.47559 6 13 0 2 2 3 0.47 4(2) 1.80 39.52445 2.47555 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 40.47143 1.52857 6 14 0 1 1 3 0.41 8(2) 1.60 40.47143 1.52857 6 14 0 1 1 3 0.41 9(1) 1.50 39.76607 2.23393 6 15 0 0 1 5 0.74 10(2) 1.50 40.77821 1.22179 6 15 0 0 0 3 0.47 11(3) 1.50 39.76592 2.23408 6 15 0 0 1 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. (1.98249) 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 -0.3935 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 2 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 -0.6898 0.0068 0.0000 0.0000 -0.0122 0.0000 0.0000 -0.0118 -0.0115 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 -0.3934 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 5 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 3. (1.54880) BD ( 2) C 1 - C 5 ( 45.73%) 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 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0036 0.0000 -0.0241 -0.0101 0.0000 0.0000 ( 54.27%) 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 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0080 0.0000 -0.0086 0.0228 0.0000 0.0000 4. (1.98141) BD ( 1) C 1 - H 6 ( 64.64%) 0.8040* C 1 s( 31.07%)p 2.22( 68.90%)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 6 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0018 -0.0242 0.0000 0.0000 5. (1.98297) BD ( 1) C 2 - C 3 ( 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 -0.0008 0.0320 0.0000 0.0000 0.0047 0.0000 0.0000 0.0179 -0.0119 ( 50.42%) 0.7100* C 3 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 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 0.0000 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 3 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 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 0.3988 -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. (1.98154) 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 -0.4694 0.0193 0.6664 -0.0183 0.0000 0.0000 -0.0164 0.0000 0.0000 -0.0019 -0.0092 ( 35.74%) 0.5978* H 8 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0018 0.0128 -0.0209 0.0000 9. (1.98861) 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 -0.0335 -0.0013 -0.4042 -0.0563 -0.7417 -0.0277 0.0000 0.0000 0.0251 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 10. (1.98297) BD ( 1) C 4 - C 5 ( 50.42%) 0.7100* C 4 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 5 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 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 0.4693 -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 10 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0018 -0.0128 -0.0209 0.0000 12. (1.98861) 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 -0.0335 -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 13. (1.82447) BD ( 2) C 4 - N 12 ( 28.55%) 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 0.0000 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 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 -0.3989 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 11 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0016 0.0116 -0.0208 0.0000 15. (1.98629) BD ( 1) H 9 - N 12 ( 25.41%) 0.5041* H 9 s( 99.88%)p 0.00( 0.12%) -0.9994 0.0064 -0.0342 0.0000 0.0000 ( 74.59%) 0.8637* N 12 s( 26.81%)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. (1.99914) CR ( 1) C 1 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 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. (1.99918) CR ( 1) C 3 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 19. (1.99918) CR ( 1) C 4 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 20. (1.99913) CR ( 1) C 5 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 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. (0.00524) RY*( 1) C 1 s( 1.27%)p72.31( 91.67%)d 5.57( 7.06%) 0.0000 -0.0145 0.1099 0.0199 0.0361 0.9568 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2641 0.0286 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 -0.0001 -0.0382 0.9935 0.0000 0.0000 0.1070 0.0000 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0102 -0.0158 0.0000 0.0079 0.9998 0.0000 0.0000 25. (0.00015) RY*( 4) C 1 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 26. (0.00010) RY*( 5) C 1 s( 0.00%)p 1.00( 1.20%)d82.27( 98.80%) 27. (0.00010) RY*( 6) C 1 s( 0.00%)p 1.00( 78.72%)d 0.27( 21.28%) 28. (0.00005) RY*( 7) C 1 s( 55.87%)p 0.02( 1.03%)d 0.77( 43.09%) 29. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 21.31%)d 3.69( 78.69%) 30. (0.00001) RY*( 9) C 1 s( 30.06%)p 0.21( 6.18%)d 2.12( 63.76%) 31. (0.00001) RY*(10) C 1 s( 21.12%)p 0.04( 0.91%)d 3.69( 77.97%) 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 0.0091 0.5676 0.0329 0.7789 0.0000 0.0000 -0.1934 0.0000 0.0000 0.1551 0.0192 33. (0.00237) RY*( 2) C 2 s( 0.07%)p99.99( 99.16%)d10.32( 0.77%) 0.0000 -0.0020 0.0204 -0.0180 0.0387 -0.8040 -0.0137 0.5861 0.0000 0.0000 -0.0492 0.0000 0.0000 -0.0721 -0.0077 34. (0.00036) RY*( 3) C 2 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 -0.0808 0.0000 0.8278 -0.5551 0.0000 0.0000 35. (0.00023) RY*( 4) C 2 s( 86.06%)p 0.00( 0.27%)d 0.16( 13.67%) 0.0000 0.0025 0.9251 0.0688 -0.0216 0.0232 -0.0134 -0.0385 0.0000 -0.0002 0.0446 0.0001 0.0000 -0.3670 0.0016 36. (0.00020) RY*( 5) C 2 s( 0.00%)p 1.00( 84.51%)d 0.18( 15.49%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0025 0.9193 0.0000 -0.1533 -0.3625 -0.0001 0.0000 37. (0.00007) RY*( 6) C 2 s( 12.04%)p 0.14( 1.66%)d 7.17( 86.30%) 38. (0.00004) RY*( 7) C 2 s( 36.09%)p 0.03( 1.20%)d 1.74( 62.71%) 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( 55.49%)p 0.00( 0.05%)d 0.80( 44.46%) 42. (0.00574) RY*( 1) C 3 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 43. (0.00270) RY*( 2) C 3 s( 0.88%)p99.99( 97.05%)d 2.33( 2.06%) 0.0000 0.0152 0.0919 -0.0129 -0.0440 0.6332 -0.0409 0.7523 0.0000 0.0000 0.1246 0.0000 0.0000 -0.0562 0.0440 44. (0.00186) RY*( 3) C 3 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 0.7232 0.0000 -0.4984 -0.4780 0.0000 0.0000 45. (0.00044) RY*( 4) C 3 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 46. (0.00038) RY*( 5) C 3 s( 0.00%)p 1.00( 38.07%)d 1.63( 61.93%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 -0.6170 0.0000 -0.7773 -0.1230 0.0000 0.0000 47. (0.00020) RY*( 6) C 3 s( 9.11%)p 0.17( 1.53%)d 9.81( 89.36%) 0.0000 -0.0014 0.2760 0.1219 0.0252 -0.0929 0.0186 -0.0755 0.0000 0.0000 0.3878 0.0000 0.0000 -0.8596 -0.0665 48. (0.00007) RY*( 7) C 3 s( 79.27%)p 0.02( 1.30%)d 0.24( 19.42%) 49. (0.00002) RY*( 8) C 3 s( 19.28%)p 0.39( 7.58%)d 3.79( 73.14%) 50. (0.00000) RY*( 9) C 3 s( 0.00%)p 1.00( 9.67%)d 9.34( 90.33%) 51. (0.00001) RY*(10) C 3 s( 5.05%)p 0.12( 0.60%)d18.66( 94.35%) 52. (0.00574) RY*( 1) C 4 s( 0.04%)p99.99( 91.67%)d99.99( 8.29%) 0.0000 -0.0087 0.0180 0.0048 -0.0160 -0.7469 -0.0406 -0.5975 0.0000 0.0000 -0.2477 0.0000 0.0000 0.1462 0.0121 53. (0.00295) RY*( 2) C 4 s( 0.00%)p 1.00( 52.64%)d 0.90( 47.36%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0001 -0.0334 0.7247 0.0000 -0.4968 0.4762 0.0000 0.0000 54. (0.00270) RY*( 3) C 4 s( 0.89%)p99.99( 97.05%)d 2.33( 2.06%) 0.0000 0.0152 0.0920 -0.0130 -0.0440 0.6334 0.0409 -0.7522 0.0000 -0.0001 -0.1246 0.0001 -0.0001 -0.0562 0.0440 55. (0.00044) RY*( 4) C 4 s( 86.28%)p 0.01( 0.54%)d 0.15( 13.18%) 0.0000 0.0091 0.9284 0.0301 -0.0077 -0.0581 0.0431 0.0073 0.0000 0.0000 0.3166 0.0000 0.0000 0.1592 0.0788 56. (0.00036) RY*( 5) C 4 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 -0.1239 0.0000 0.0000 57. (0.00020) RY*( 6) C 4 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 58. (0.00007) RY*( 7) C 4 s( 79.27%)p 0.02( 1.30%)d 0.25( 19.42%) 59. (0.00002) RY*( 8) C 4 s( 19.28%)p 0.39( 7.58%)d 3.79( 73.14%) 60. (0.00000) RY*( 9) C 4 s( 0.00%)p 1.00( 9.67%)d 9.34( 90.33%) 61. (0.00001) RY*(10) C 4 s( 5.06%)p 0.12( 0.60%)d18.66( 94.35%) 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 0.0091 0.5677 -0.0329 -0.7788 0.0000 0.0000 0.1934 0.0000 0.0000 0.1550 0.0192 63. (0.00237) RY*( 2) C 5 s( 0.07%)p99.99( 99.16%)d10.29( 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 -0.0721 -0.0077 64. (0.00036) RY*( 3) C 5 s( 0.00%)p 1.00( 0.11%)d99.99( 99.89%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0064 0.0329 0.0000 0.8028 0.5953 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 0.0688 -0.0216 0.0232 0.0134 0.0385 0.0000 0.0001 -0.0447 -0.0001 0.0000 -0.3670 0.0016 66. (0.00019) RY*( 5) C 5 s( 0.00%)p 1.00( 85.05%)d 0.18( 14.95%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0015 0.9222 0.0000 -0.2540 0.2915 0.0000 0.0000 67. (0.00007) RY*( 6) C 5 s( 12.04%)p 0.14( 1.66%)d 7.17( 86.30%) 68. (0.00004) RY*( 7) C 5 s( 36.08%)p 0.03( 1.20%)d 1.74( 62.71%) 69. (0.00000) RY*( 8) C 5 s( 0.00%)p 1.00( 14.90%)d 5.71( 85.10%) 70. (0.00001) RY*( 9) C 5 s( 9.46%)p 0.50( 4.76%)d 9.07( 85.79%) 71. (0.00001) RY*(10) C 5 s( 55.48%)p 0.00( 0.05%)d 0.80( 44.47%) 72. (0.00058) RY*( 1) H 6 s( 99.90%)p 0.00( 0.10%) -0.0010 0.9995 0.0311 0.0000 0.0000 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( 99.93%)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. (0.00053) RY*( 1) H 8 s( 99.47%)p 0.01( 0.53%) 0.0000 0.9974 -0.0251 0.0682 0.0000 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 -0.0058 0.0000 0.0000 85. (0.00027) RY*( 2) H 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 86. (0.00013) RY*( 3) H 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 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 -0.0250 -0.0682 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. (0.00048) RY*( 1) H 11 s( 99.93%)p 0.00( 0.07%) -0.0011 0.9996 0.0266 -0.0063 0.0000 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( 86.66%)d35.02( 12.97%) 0.0000 0.0162 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( 82.81%)d 0.21( 17.19%) 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 0.0002 0.0001 0.0000 0.0000 0.0198 -0.2793 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( 5.71%)p 1.99( 11.38%)d14.51( 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. (0.01389) 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 -0.3935 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 2 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 -0.6898 0.0068 0.0000 0.0000 -0.0122 0.0000 0.0000 -0.0118 -0.0115 107. (0.01389) 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 -0.3934 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 5 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 108. (0.24956) BD*( 2) C 1 - C 5 ( 54.27%) 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 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0036 0.0000 -0.0241 -0.0101 0.0000 0.0000 ( 45.73%) -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 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0080 0.0000 -0.0086 0.0228 0.0000 0.0000 109. (0.01065) BD*( 1) C 1 - H 6 ( 35.36%) 0.5947* C 1 s( 31.07%)p 2.22( 68.90%)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 6 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0018 0.0242 0.0000 0.0000 110. (0.01345) BD*( 1) C 2 - C 3 ( 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 -0.0008 0.0320 0.0000 0.0000 0.0047 0.0000 0.0000 0.0179 -0.0119 ( 49.58%) -0.7042* C 3 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 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 0.0000 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 3 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 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 -0.3988 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. (0.00961) 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 0.4694 -0.0193 -0.6664 0.0183 0.0000 0.0000 0.0164 0.0000 0.0000 0.0019 0.0092 ( 64.26%) -0.8016* H 8 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0018 -0.0128 0.0209 0.0000 114. (0.01982) 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 -0.0335 -0.0013 -0.4042 -0.0563 -0.7417 -0.0277 0.0000 0.0000 0.0251 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 115. (0.01345) BD*( 1) C 4 - C 5 ( 49.58%) 0.7042* C 4 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 5 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 116. (0.00961) 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 -0.4693 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 10 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0018 0.0128 0.0209 0.0000 117. (0.01982) 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 -0.0335 -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 118. (0.51968) BD*( 2) C 4 - N 12 ( 71.45%) 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 0.0000 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 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 0.3989 -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 11 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0016 -0.0116 0.0208 0.0000 120. (0.01424) BD*( 1) H 9 - N 12 ( 74.59%) 0.8637* H 9 s( 99.88%)p 0.00( 0.12%) -0.9994 0.0064 -0.0342 0.0000 0.0000 ( 25.41%) -0.5041* N 12 s( 26.81%)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 90.0 120.0 90.0 116.7 3.3 90.0 303.7 3.7 2. BD ( 1) C 1 - C 5 90.0 240.0 90.0 243.3 3.3 90.0 56.3 3.7 3. BD ( 2) C 1 - C 5 90.0 240.0 0.0 0.0 90.0 0.0 0.0 90.0 5. BD ( 1) C 2 - C 3 90.0 180.9 90.0 177.9 3.0 90.0 3.4 2.5 6. BD ( 2) C 2 - C 3 90.0 180.9 0.0 0.0 90.0 0.0 0.0 90.0 9. BD ( 1) C 3 - N 12 90.0 241.7 90.0 239.1 2.6 90.0 64.3 2.6 10. BD ( 1) C 4 - C 5 90.0 359.1 90.0 356.6 2.5 90.0 182.1 3.0 12. BD ( 1) C 4 - N 12 90.0 118.3 90.0 120.9 2.6 90.0 295.7 2.6 13. BD ( 2) C 4 - N 12 90.0 118.3 0.0 0.0 90.0 0.0 0.0 90.0 108. BD*( 2) C 1 - C 5 90.0 240.0 0.0 0.0 90.0 0.0 0.0 90.0 111. BD*( 2) C 2 - C 3 90.0 180.9 0.0 0.0 90.0 0.0 0.0 90.0 118. BD*( 2) C 4 - N 12 90.0 118.3 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 / 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 1.22 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 47.06 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 1.82 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 2.65 1.17 0.050 6. BD ( 2) C 2 - C 3 / 27. RY*( 6) 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 15.42 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 3.46 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 0.88 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 2.11 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 1.82 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 2.65 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 2.00 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 2.11 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 1.46 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 3.46 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 0.86 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 0.073 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 0.073 16. CR ( 1) C 1 /119. BD*( 1) C 5 - H 11 0.61 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 10.58 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 10.58 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 / 27. RY*( 6) 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 50.25 0.08 0.090 118. BD*( 2) C 4 - N 12 /111. BD*( 2) C 2 - C 3 31.24 0.07 0.068 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 -0.90377 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 1.54880 -0.44892 118(v),111(v),56(v),36(v) 4. BD ( 1) C 1 - H 6 1.98141 -0.71805 115(v),110(v),32(v),62(v) 107(g),106(g) 5. BD ( 1) C 2 - C 3 1.98297 -0.92649 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) 27(v) 7. BD ( 1) C 2 - H 7 1.97822 -0.71855 114(v),107(v),22(v),42(v) 106(g),110(g) 8. BD ( 1) C 3 - H 8 1.98154 -0.75116 117(v),106(v),32(v),110(g) 96(v) 9. BD ( 1) C 3 - N 12 1.98861 -1.06560 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 -0.92647 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 -0.75116 114(v),107(v),62(v),115(g) 96(v) 12. BD ( 1) C 4 - N 12 1.98861 -1.06563 114(g),42(v),119(v),63(v) 113(v),43(v),115(g),120(g) 13. BD ( 2) C 4 - N 12 1.82447 -0.56812 111(v),108(v),44(v),66(v) 14. BD ( 1) C 5 - H 11 1.97822 -0.71855 117(v),106(v),22(v),52(v) 107(g),115(g) 15. BD ( 1) H 9 - N 12 1.98629 -0.89228 115(v),110(v),52(v),42(v) 16. CR ( 1) C 1 1.99914 -10.27397 63(v),33(v),110(v),115(v) 119(v),112(v),72(v) 17. CR ( 1) C 2 1.99913 -10.26483 23(v),43(v),42(v),113(v) 107(v),76(v),109(v),114(v) 18. CR ( 1) C 3 1.99918 -10.32332 33(v),117(v),120(v),106(v) 110(g),97(v),80(v),112(v) 19. CR ( 1) C 4 1.99918 -10.32333 63(v),114(v),120(v),107(v) 115(g),97(v),88(v),119(v) 20. CR ( 1) C 5 1.99913 -10.26483 23(v),54(v),52(v),116(v) 106(v),92(v),109(v),117(v) 21. CR ( 1) N 12 1.99937 -14.46219 54(v),43(v) 22. RY*( 1) C 1 0.00524 1.08102 23. RY*( 2) C 1 0.00270 0.51749 24. RY*( 3) C 1 0.00055 1.72730 25. RY*( 4) C 1 0.00015 0.92235 26. RY*( 5) C 1 0.00010 2.20840 27. RY*( 6) C 1 0.00010 0.65453 28. RY*( 7) C 1 0.00005 3.28324 29. RY*( 8) C 1 0.00000 1.45116 30. RY*( 9) C 1 0.00001 2.51631 31. RY*( 10) C 1 0.00001 2.43259 32. RY*( 1) C 2 0.00470 1.06703 33. RY*( 2) C 2 0.00237 0.51524 34. RY*( 3) C 2 0.00036 1.72439 35. RY*( 4) C 2 0.00023 1.06878 36. RY*( 5) C 2 0.00020 0.58752 37. RY*( 6) C 2 0.00007 2.11839 38. RY*( 7) C 2 0.00004 2.91439 39. RY*( 8) C 2 0.00000 1.53583 40. RY*( 9) C 2 0.00001 2.30967 41. RY*( 10) C 2 0.00001 3.00729 42. RY*( 1) C 3 0.00574 0.95546 43. RY*( 2) C 3 0.00270 0.44756 44. RY*( 3) C 3 0.00186 1.01611 45. RY*( 4) C 3 0.00044 0.92551 46. RY*( 5) C 3 0.00038 1.19214 47. RY*( 6) C 3 0.00020 2.04854 48. RY*( 7) C 3 0.00007 3.61290 49. RY*( 8) C 3 0.00002 2.35168 50. RY*( 9) C 3 0.00000 1.57811 51. RY*( 10) C 3 0.00001 2.12841 52. RY*( 1) C 4 0.00574 0.95545 53. RY*( 2) C 4 0.00295 1.00692 54. RY*( 3) C 4 0.00270 0.44755 55. RY*( 4) C 4 0.00044 0.92558 56. RY*( 5) C 4 0.00036 1.19578 57. RY*( 6) C 4 0.00020 2.04849 58. RY*( 7) C 4 0.00007 3.61287 59. RY*( 8) C 4 0.00002 2.35168 60. RY*( 9) C 4 0.00000 1.57811 61. RY*( 10) C 4 0.00001 2.12839 62. RY*( 1) C 5 0.00470 1.06703 63. RY*( 2) C 5 0.00237 0.51524 64. RY*( 3) C 5 0.00036 1.73022 65. RY*( 4) C 5 0.00023 1.06875 66. RY*( 5) C 5 0.00019 0.58183 67. RY*( 6) C 5 0.00007 2.11852 68. RY*( 7) C 5 0.00004 2.91430 69. RY*( 8) C 5 0.00000 1.53585 70. RY*( 9) C 5 0.00001 2.30968 71. RY*( 10) C 5 0.00001 3.00728 72. RY*( 1) H 6 0.00058 0.38831 73. RY*( 2) H 6 0.00006 2.04419 74. RY*( 3) H 6 0.00005 2.34667 75. RY*( 4) H 6 0.00001 2.83993 76. RY*( 1) H 7 0.00048 0.38900 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 2.83980 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 2.43341 83. RY*( 4) H 8 0.00001 2.70225 84. RY*( 1) H 9 0.00145 0.36029 85. RY*( 2) H 9 0.00027 2.02720 86. RY*( 3) H 9 0.00013 2.31334 87. RY*( 4) H 9 0.00001 2.81650 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 2.43340 91. RY*( 4) H 10 0.00001 2.70226 92. RY*( 1) H 11 0.00048 0.38899 93. RY*( 2) H 11 0.00008 2.04666 94. RY*( 3) H 11 0.00005 2.33962 95. RY*( 4) H 11 0.00001 2.83981 96. RY*( 1) N 12 0.00346 1.43269 97. RY*( 2) N 12 0.00148 1.01371 98. RY*( 3) N 12 0.00098 1.70248 99. RY*( 4) N 12 0.00061 0.70227 100. RY*( 5) N 12 0.00015 1.27928 101. RY*( 6) N 12 0.00012 2.14159 102. RY*( 7) N 12 0.00001 3.72971 103. RY*( 8) N 12 0.00002 2.13688 104. RY*( 9) N 12 0.00002 2.13587 105. RY*( 10) N 12 0.00000 1.50471 106. BD*( 1) C 1 - C 2 0.01389 0.36481 107. BD*( 1) C 1 - C 5 0.01389 0.36485 108. BD*( 2) C 1 - C 5 0.24956 -0.16847 111(v),118(v),27(g),66(g) 109. BD*( 1) C 1 - H 6 0.01065 0.31018 110. BD*( 1) C 2 - C 3 0.01345 0.36727 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 0.30954 113. BD*( 1) C 3 - H 8 0.00961 0.28660 114. BD*( 1) C 3 - N 12 0.01982 0.26866 115. BD*( 1) C 4 - C 5 0.01345 0.36723 116. BD*( 1) C 4 - H 10 0.00961 0.28659 117. BD*( 1) C 4 - N 12 0.01982 0.26870 118. BD*( 2) C 4 - N 12 0.51968 -0.24686 108(v),111(v),53(g),99(g) 66(v),98(g) 119. BD*( 1) C 5 - H 11 0.00994 0.30954 120. BD*( 1) H 9 - N 12 0.01424 0.24490 ------------------------------- 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 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -7.4767 -0.0013 -0.0010 -0.0010 17.3323 18.6328 Low frequencies --- 392.4468 404.0666 620.4668 Diagonal vibrational polarizability: 1.1322704 1.2921821 9.8330872 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 -- 392.4466 404.0666 620.4668 Red. masses -- 2.9475 2.7451 6.2543 Frc consts -- 0.2675 0.2641 1.4186 IR Inten -- 0.9648 0.0000 0.0145 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.25 0.00 0.00 0.00 0.39 0.00 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 -0.11 0.00 0.00 -0.19 -0.03 -0.20 0.00 4 6 0.00 0.00 -0.11 0.00 0.00 0.19 -0.03 0.20 0.00 5 6 0.00 0.00 -0.14 0.00 0.00 -0.20 0.03 0.23 0.00 6 1 0.00 0.00 0.61 0.00 0.00 0.00 0.39 0.00 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 -0.20 0.00 0.00 -0.51 0.25 -0.01 0.00 9 1 0.00 0.00 0.46 0.00 0.00 0.00 -0.35 0.00 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 -0.29 0.00 0.00 -0.40 -0.25 0.08 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 -- 645.2564 676.9097 747.7731 Red. masses -- 6.2039 1.7603 1.5797 Frc consts -- 1.5219 0.4752 0.5204 IR Inten -- 0.2820 89.0875 82.2460 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.17 0.00 0.00 0.00 0.05 0.00 0.00 0.11 2 6 0.23 0.23 0.00 0.00 0.00 -0.11 0.00 0.00 -0.06 3 6 0.22 -0.23 0.00 0.00 0.00 0.08 0.00 0.00 0.12 4 6 -0.22 -0.23 0.00 0.00 0.00 0.08 0.00 0.00 0.12 5 6 -0.23 0.23 0.00 0.00 0.00 -0.11 0.00 0.00 -0.06 6 1 0.00 -0.22 0.00 0.00 0.00 0.49 0.00 0.00 -0.17 7 1 0.05 0.34 0.00 0.00 0.00 0.16 0.00 0.00 -0.51 8 1 0.13 -0.30 0.00 0.00 0.00 0.54 0.00 0.00 -0.16 9 1 0.00 0.19 0.00 0.00 0.00 0.26 0.00 0.00 -0.59 10 1 -0.13 -0.30 0.00 0.00 0.00 0.54 0.00 0.00 -0.16 11 1 -0.05 0.34 0.00 0.00 0.00 0.16 0.00 0.00 -0.51 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 -- 855.1068 882.3011 991.9126 Red. masses -- 1.2250 1.2600 1.2774 Frc consts -- 0.5278 0.5779 0.7405 IR Inten -- 11.4281 0.0000 1.5975 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.06 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 0.00 0.00 0.00 0.09 0.00 0.00 -0.09 4 6 0.00 0.00 0.00 0.00 0.00 -0.09 0.00 0.00 -0.09 5 6 0.00 0.00 0.05 0.00 0.00 -0.05 0.00 0.00 0.03 6 1 0.00 0.00 -0.39 0.00 0.00 0.00 0.00 0.00 -0.34 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 0.00 0.00 0.00 -0.53 0.00 0.00 0.58 9 1 0.00 0.00 0.78 0.00 0.00 0.00 0.00 0.00 -0.33 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 -0.33 0.00 0.00 0.46 0.00 0.00 -0.19 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 -- 1005.2868 1022.5072 1047.8874 Red. masses -- 1.3868 6.1927 4.2472 Frc consts -- 0.8257 3.8147 2.7478 IR Inten -- 0.0000 3.6238 0.4362 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.11 0.00 0.00 0.35 0.00 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 0.08 -0.03 0.13 0.00 -0.17 0.19 0.00 4 6 0.00 0.00 -0.08 -0.03 -0.13 0.00 -0.17 -0.19 0.00 5 6 0.00 0.00 0.10 0.18 -0.32 0.00 -0.06 0.01 0.00 6 1 0.00 0.00 0.00 0.13 0.00 0.00 0.37 0.00 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 -0.43 0.01 0.19 0.00 -0.45 0.02 0.00 9 1 0.00 0.00 0.00 -0.39 0.00 0.00 0.17 0.00 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 -0.55 0.24 -0.32 0.00 -0.25 -0.10 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 -- 1052.1737 1082.4543 1087.2442 Red. masses -- 1.3591 1.9462 1.7360 Frc consts -- 0.8865 1.3436 1.2091 IR Inten -- 0.3976 2.7477 4.2330 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.14 0.04 0.00 0.00 0.00 -0.10 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 -0.01 0.02 -0.15 0.00 -0.08 0.08 0.00 4 6 0.00 0.00 -0.01 0.02 0.15 0.00 0.08 0.08 0.00 5 6 0.00 0.00 0.08 -0.02 -0.12 0.00 -0.07 0.08 0.00 6 1 0.00 0.00 0.75 0.05 0.00 0.00 0.00 -0.57 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 0.10 -0.17 -0.30 0.00 -0.35 -0.10 0.00 9 1 0.00 0.00 -0.04 0.06 0.00 0.00 0.00 -0.38 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 -0.44 -0.45 -0.37 0.00 -0.31 -0.04 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 -- 1199.6043 1228.8599 1299.9324 Red. masses -- 1.0923 1.1872 1.3896 Frc consts -- 0.9261 1.0562 1.3835 IR Inten -- 2.7144 1.7898 3.1481 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.01 0.00 2 6 0.04 -0.02 0.00 -0.05 0.00 0.00 0.02 -0.02 0.00 3 6 -0.01 -0.01 0.00 0.05 0.06 0.00 -0.05 -0.06 0.00 4 6 0.01 -0.01 0.00 0.05 -0.06 0.00 0.05 -0.06 0.00 5 6 -0.04 -0.02 0.00 -0.05 0.00 0.00 -0.02 -0.02 0.00 6 1 0.00 0.65 0.00 0.00 0.00 0.00 0.00 -0.19 0.00 7 1 0.45 -0.25 0.00 -0.40 0.19 0.00 -0.04 0.01 0.00 8 1 -0.12 -0.08 0.00 0.43 0.33 0.00 -0.40 -0.30 0.00 9 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.65 0.00 10 1 0.12 -0.08 0.00 0.43 -0.33 0.00 0.40 -0.30 0.00 11 1 -0.45 -0.25 0.00 -0.40 -0.19 0.00 0.04 0.01 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 -- 1374.1836 1415.9671 1523.8516 Red. masses -- 2.6548 1.4785 1.9720 Frc consts -- 2.9537 1.7465 2.6981 IR Inten -- 10.6857 3.0950 21.1859 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.19 0.00 0.00 0.02 0.00 -0.10 0.00 0.00 2 6 -0.10 0.05 0.00 -0.13 0.05 0.00 0.11 -0.10 0.00 3 6 0.17 0.10 0.00 0.02 -0.02 0.00 0.07 0.10 0.00 4 6 -0.17 0.10 0.00 -0.02 -0.02 0.00 0.07 -0.10 0.00 5 6 0.10 0.05 0.00 0.13 0.05 0.00 0.11 0.10 0.00 6 1 0.00 0.44 0.00 0.00 -0.45 0.00 -0.12 0.00 0.00 7 1 -0.15 0.07 0.00 0.39 -0.23 0.00 -0.44 0.19 0.00 8 1 -0.40 -0.31 0.00 0.21 0.10 0.00 -0.41 -0.22 0.00 9 1 0.00 0.31 0.00 0.00 0.50 0.00 -0.08 0.00 0.00 10 1 0.40 -0.31 0.00 -0.21 0.10 0.00 -0.41 0.22 0.00 11 1 0.15 0.07 0.00 -0.39 -0.23 0.00 -0.44 -0.19 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 -- 1580.2741 1656.6964 1676.7940 Red. masses -- 2.0691 3.4739 4.7962 Frc consts -- 3.0443 5.6176 7.9453 IR Inten -- 48.0001 31.7719 33.6993 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.20 0.00 0.00 0.22 0.00 0.12 0.00 0.00 2 6 -0.06 -0.08 0.00 0.10 -0.13 0.00 -0.26 0.05 0.00 3 6 0.13 0.02 0.00 -0.01 0.14 0.00 0.28 0.09 0.00 4 6 -0.13 0.02 0.00 0.01 0.14 0.00 0.28 -0.09 0.00 5 6 0.06 -0.08 0.00 -0.10 -0.13 0.00 -0.26 -0.05 0.00 6 1 0.00 -0.48 0.00 0.00 -0.23 0.00 0.15 0.00 0.00 7 1 0.04 -0.16 0.00 -0.20 0.02 0.00 0.19 -0.22 0.00 8 1 -0.25 -0.26 0.00 -0.07 0.13 0.00 -0.32 -0.35 0.00 9 1 0.00 -0.60 0.00 0.00 0.78 0.00 -0.14 0.00 0.00 10 1 0.25 -0.26 0.00 0.07 0.13 0.00 -0.32 0.35 0.00 11 1 -0.04 -0.16 0.00 0.20 0.02 0.00 0.19 0.22 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 -- 3224.5967 3241.1407 3242.6398 Red. masses -- 1.0920 1.0918 1.0949 Frc consts -- 6.6897 6.7575 6.7832 IR Inten -- 0.2837 0.7431 10.9647 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 2 6 0.01 0.02 0.00 0.03 0.05 0.00 -0.02 -0.04 0.00 3 6 0.00 0.00 0.00 0.02 -0.02 0.00 -0.02 0.03 0.00 4 6 0.00 0.00 0.00 -0.02 -0.02 0.00 -0.02 -0.03 0.00 5 6 0.01 -0.02 0.00 -0.03 0.05 0.00 -0.02 0.04 0.00 6 1 0.93 0.00 0.00 0.00 0.00 0.00 0.33 0.00 0.00 7 1 -0.12 -0.21 0.00 -0.30 -0.55 0.00 0.27 0.49 0.00 8 1 -0.03 0.05 0.00 -0.19 0.27 0.00 0.21 -0.30 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 10 1 -0.03 -0.05 0.00 0.19 0.27 0.00 0.21 0.30 0.00 11 1 -0.12 0.21 0.00 0.30 -0.55 0.00 0.26 -0.49 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 -- 3252.8863 3254.2867 3568.6727 Red. masses -- 1.0983 1.1007 1.0806 Frc consts -- 6.8472 6.8679 8.1083 IR Inten -- 20.5165 0.2730 158.4068 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 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 0.03 -0.04 0.00 0.03 -0.04 0.00 0.00 0.00 0.00 4 6 -0.03 -0.04 0.00 0.03 0.04 0.00 0.00 0.00 0.00 5 6 0.02 -0.03 0.00 -0.02 0.03 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.11 0.00 0.00 0.00 0.00 0.00 7 1 0.16 0.29 0.00 0.18 0.32 0.00 0.00 0.00 0.00 8 1 -0.36 0.51 0.00 -0.35 0.49 0.00 0.01 -0.01 0.00 9 1 0.00 -0.01 0.00 0.02 0.00 0.00 1.00 0.00 0.00 10 1 0.36 0.51 0.00 -0.34 -0.49 0.00 0.01 0.01 0.00 11 1 -0.16 0.29 0.00 0.17 -0.31 0.00 0.00 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 -- 312.07852 318.53461 630.61313 X 1.00000 0.00001 0.00000 Y -0.00001 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.27754 0.27191 0.13735 Rotational constants (GHZ): 5.78297 5.66576 2.86188 Zero-point vibrational energy 270680.1 (Joules/Mol) 64.69410 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 564.64 581.36 892.71 928.38 973.92 (Kelvin) 1075.88 1230.31 1269.43 1427.14 1446.38 1471.16 1507.67 1513.84 1557.41 1564.30 1725.96 1768.05 1870.31 1977.14 2037.26 2192.48 2273.66 2383.61 2412.53 4639.47 4663.27 4665.43 4680.17 4682.19 5134.52 Zero-point correction= 0.103097 (Hartree/Particle) Thermal correction to Energy= 0.107468 Thermal correction to Enthalpy= 0.108413 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= -248.559661 Sum of electronic and thermal Free Energies= -248.592477 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 67.437 16.852 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 0.169020D-34 -34.772063 -80.065633 Total V=0 0.445639D+13 12.648984 29.125361 Vib (Bot) 0.669887D-47 -47.173998 -108.622145 Vib (Bot) 1 0.456664D+00 -0.340403 -0.783808 Vib (Bot) 2 0.439790D+00 -0.356755 -0.821459 Vib (Bot) 3 0.235579D+00 -0.627864 -1.445710 Vib (V=0) 0.176623D+01 0.247048 0.568849 Vib (V=0) 1 0.117716D+01 0.070834 0.163102 Vib (V=0) 2 0.116589D+01 0.066659 0.153488 Vib (V=0) 3 0.105272D+01 0.022312 0.051376 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281512D+08 7.449497 17.153102 Rotational 0.896269D+05 4.952438 11.403410 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000549 0.000012570 0.000000357 2 6 -0.000070093 -0.000040978 0.000001792 3 6 0.000083297 0.000006580 -0.000003622 4 6 0.000104898 -0.000024317 0.000003467 5 6 -0.000090706 0.000029462 -0.000001735 6 1 0.000029542 -0.000001998 -0.000000265 7 1 0.000058533 -0.000010928 0.000000174 8 1 -0.000019431 -0.000007208 0.000000464 9 1 0.000046768 -0.000001081 0.000000175 10 1 -0.000022603 0.000009969 -0.000001262 11 1 0.000061563 0.000013270 -0.000000089 12 7 -0.000181220 0.000014659 0.000000543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000181220 RMS 0.000046883 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. ITU= 0 Eigenvalues --- 0.01369 0.01379 0.02980 0.03192 0.05233 Eigenvalues --- 0.05350 0.06184 0.06611 0.07119 0.08045 Eigenvalues --- 0.08075 0.10768 0.10905 0.18494 0.20078 Eigenvalues --- 0.20325 0.20644 0.20794 0.29588 0.40335 Eigenvalues --- 0.42032 0.71178 0.72459 0.87004 1.04835 Eigenvalues --- 1.09451 1.18857 1.19089 1.33700 1.38340 Angle between quadratic step and forces= 63.13 degrees. Linear search not attempted -- first point. TrRot= -0.000055 -0.000001 0.000002 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.67491 0.00000 0.00000 -0.00003 -0.00009 2.67483 Y1 0.00022 0.00001 0.00000 0.00002 0.00002 0.00024 Z1 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 X2 1.35424 -0.00007 0.00000 -0.00005 -0.00011 1.35413 Y2 2.28997 -0.00004 0.00000 -0.00010 -0.00010 2.28987 Z2 -0.00002 0.00000 0.00000 0.00001 0.00002 0.00000 X3 -1.26054 0.00008 0.00000 0.00000 -0.00006 -1.26060 Y3 2.24910 0.00001 0.00000 -0.00002 -0.00002 2.24908 Z3 0.00002 0.00000 0.00000 -0.00003 -0.00002 0.00000 X4 -1.26015 0.00010 0.00000 0.00001 -0.00004 -1.26020 Y4 -2.24929 -0.00002 0.00000 -0.00002 -0.00002 -2.24931 Z4 -0.00002 0.00000 0.00000 0.00002 0.00003 0.00001 X5 1.35468 -0.00009 0.00000 -0.00008 -0.00013 1.35455 Y5 -2.28972 0.00003 0.00000 0.00009 0.00009 -2.28964 Z5 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 X6 4.72565 0.00003 0.00000 0.00004 -0.00001 4.72564 Y6 0.00045 0.00000 0.00000 -0.00003 -0.00003 0.00042 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 2.33207 0.00006 0.00000 0.00076 0.00071 2.33277 Y7 4.08894 -0.00001 0.00000 -0.00048 -0.00048 4.08846 Z7 -0.00003 0.00000 0.00000 0.00002 0.00003 0.00000 X8 -2.42963 -0.00002 0.00000 -0.00017 -0.00023 -2.42986 Y8 3.92942 -0.00001 0.00000 -0.00011 -0.00011 3.92931 Z8 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 X9 -4.39535 0.00005 0.00000 -0.00015 -0.00021 -4.39556 Y9 -0.00039 0.00000 0.00000 -0.00001 -0.00001 -0.00040 Z9 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 X10 -2.42887 -0.00002 0.00000 -0.00023 -0.00028 -2.42916 Y10 -3.92988 0.00001 0.00000 0.00013 0.00013 -3.92975 Z10 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 X11 2.33274 0.00006 0.00000 0.00082 0.00077 2.33351 Y11 -4.08857 0.00001 0.00000 0.00052 0.00052 -4.08804 Z11 0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00001 X12 -2.47364 -0.00018 0.00000 -0.00027 -0.00032 -2.47396 Y12 -0.00023 0.00001 0.00000 0.00001 0.00001 -0.00022 Z12 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000181 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.000769 0.001800 YES RMS Displacement 0.000234 0.001200 YES Predicted change in Energy=-9.018382D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-271|Freq|RB3LYP|6-31G(d,p)|C5H6N1(1+)|GCK12 |18-Nov-2014|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivi ty||pyridinium frequency||1,1|C,1.415503,0.000117,-0.000002|C,0.716634 ,1.211802,-0.000008|C,-0.667048,1.190172,0.000013|C,-0.666845,-1.19027 5,-0.000011|C,0.716865,-1.21167,0.000008|H,2.500706,0.00024,0.000002|H ,1.234076,2.163775,-0.000014|H,-1.285707,2.079361,0.000014|H,-2.325918 ,-0.000204,-0.000005|H,-1.285305,-2.079604,0.000005|H,1.234432,-2.1635 76,0.000019|N,-1.308992,-0.000124,-0.000003||Version=EM64W-G09RevD.01| State=1-A|HF=-248.6680739|RMSD=2.570e-009|RMSF=4.688e-005|ZeroPoint=0. 1030966|Thermal=0.1074684|Dipole=-0.7368163,-0.0000862,0.0000053|Dipol eDeriv=0.3133153,0.000004,-0.0000002,0.0000299,0.2594744,0.0000072,0.0 000003,0.0000007,0.0370535,-0.2159961,0.377875,0.0000039,0.1774334,-0. 0545089,-0.0000061,-0.0000018,-0.0000009,-0.0407041,0.3548102,-0.27171 9,-0.0000074,0.1354503,0.060079,0.0000006,0.0000083,-0.0000014,0.08025 43,0.3548528,0.2717781,0.0000056,-0.1354316,0.0600919,-0.0000027,-0.00 00115,-0.000008,0.0802765,-0.2159466,-0.3779119,-0.0000028,-0.1774895, -0.0546102,-0.0000063,0.0000028,0.0000012,-0.0407123,0.0816968,-0.0000 006,0.0000004,-0.000004,0.1021133,0.0000008,-0.0000006,0.,0.1268194,0. 10848,0.0058969,0.0000006,0.0037834,0.0895923,0.0000003,0.0000006,-0.0 00003,0.1401934,0.0860395,0.0003684,0.0000009,-0.0201689,0.1319889,-0. 0000011,-0.0000043,0.0000058,0.1528204,0.3848272,0.0000156,0.0000004,0 .0000178,0.1957569,-0.0000012,0.0000005,-0.0000027,0.3180654,0.0860392 ,-0.0003746,-0.0000012,0.0201539,0.1319918,-0.0000017,0.0000052,0.0000 075,0.1528162,0.1084812,-0.0058987,-0.0000006,-0.0037769,0.0895886,0.0 000006,-0.0000002,-0.0000018,0.140195,-0.4465996,-0.0000333,0.0000003, 0.0000022,-0.011558,0.0000096,0.0000007,0.0000025,-0.1470777|Polar=62. 4290729,-0.0000854,64.5299876,-0.0000124,-0.0000296,20.2263371|PG=C01 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Job cpu time: 0 days 0 hours 1 minutes 19.0 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 18 18:43:35 2014.