Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5392. 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 19-Nov-2013 ****************************************** %chk=E:\3rdyearlab\Aromaticity\N+\Nbenz_for NBO.chk Default route: MaxDisk=10GB -------------------------------------------- # b3lyp/6-31g(d,p) pop=nbo geom=connectivity -------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1,40=1/1,7; 99/5=1,9=1/99; ------- optNNBO ------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0. 0. -1.41564 C 0. 1.21179 -0.7167 C 0. 1.19014 0.66697 C 0. -1.19014 0.66697 C 0. -1.21179 -0.7167 H 0. 0. -2.50085 H 0. 2.16377 -1.23413 H 0. 2.07934 1.28564 H 0. 0. 2.32585 H 0. -2.07934 1.28564 H 0. -2.16377 -1.23413 N 0. 0. 1.30893 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -1.415642 2 6 0 0.000000 1.211786 -0.716698 3 6 0 0.000000 1.190145 0.666973 4 6 0 0.000000 -1.190145 0.666973 5 6 0 0.000000 -1.211786 -0.716698 6 1 0 0.000000 0.000000 -2.500846 7 1 0 0.000000 2.163772 -1.234131 8 1 0 0.000000 2.079338 1.285636 9 1 0 0.000000 0.000000 2.325853 10 1 0 0.000000 -2.079338 1.285636 11 1 0 0.000000 -2.163772 -1.234131 12 7 0 0.000000 0.000000 1.308934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398910 0.000000 3 C 2.398693 1.383840 0.000000 4 C 2.398693 2.771970 2.380290 0.000000 5 C 1.398910 2.423572 2.771970 1.383840 0.000000 6 H 1.085204 2.156759 3.384009 3.384009 2.156759 7 H 2.171372 1.083519 2.135918 3.855250 3.414987 8 H 3.408892 2.182198 1.083240 3.327500 3.852381 9 H 3.741495 3.274988 2.041649 2.041649 3.274988 10 H 3.408892 3.852381 3.327500 1.083240 2.182198 11 H 2.171372 3.414987 3.855250 2.135918 1.083519 12 N 2.724576 2.360427 1.352242 1.352242 2.360427 6 7 8 9 10 6 H 0.000000 7 H 2.507285 0.000000 8 H 4.319848 2.521181 0.000000 9 H 4.826699 4.165981 2.325015 0.000000 10 H 4.319848 4.934897 4.158675 2.325015 0.000000 11 H 2.507285 4.327545 4.934897 4.165981 2.521181 12 N 3.809780 3.339026 2.079468 1.016919 2.079468 11 12 11 H 0.000000 12 N 3.339026 0.000000 Stoichiometry C5H6N(1+) Framework group C2V[C2(HCNH),SGV(C4H4)] Deg. of freedom 11 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -1.415642 2 6 0 0.000000 1.211786 -0.716698 3 6 0 0.000000 1.190145 0.666973 4 6 0 0.000000 -1.190145 0.666973 5 6 0 0.000000 -1.211786 -0.716698 6 1 0 0.000000 0.000000 -2.500846 7 1 0 0.000000 2.163772 -1.234131 8 1 0 0.000000 2.079338 1.285636 9 1 0 0.000000 0.000000 2.325853 10 1 0 0.000000 -2.079338 1.285636 11 1 0 0.000000 -2.163772 -1.234131 12 7 0 0.000000 0.000000 1.308934 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7831004 5.6656252 2.8618801 Standard basis: 6-31G(d,p) (6D, 7F) There are 52 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 18 symmetry adapted cartesian basis functions of B1 symmetry. There are 38 symmetry adapted cartesian basis functions of B2 symmetry. There are 52 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 18 symmetry adapted basis functions of B1 symmetry. There are 38 symmetry adapted basis functions of B2 symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 215.9896051242 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 9.12D-04 NBF= 52 12 18 38 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 52 12 18 38 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=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. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (A2) (B1) (A2) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=33472662. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -248.668073849 A.U. after 14 cycles NFock= 14 Conv=0.26D-08 -V/T= 2.0101 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (B1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B1) (A2) (A2) (B1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (A2) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.63690 -10.45805 -10.45804 -10.41811 -10.40824 Alpha occ. eigenvalues -- -10.40823 -1.21407 -1.02627 -0.99323 -0.86405 Alpha occ. eigenvalues -- -0.85983 -0.79013 -0.70594 -0.69952 -0.66588 Alpha occ. eigenvalues -- -0.65084 -0.64067 -0.57740 -0.57433 -0.50844 Alpha occ. eigenvalues -- -0.47886 Alpha virt. eigenvalues -- -0.25840 -0.22034 -0.12818 -0.07319 -0.05980 Alpha virt. eigenvalues -- -0.04343 -0.03527 -0.00495 0.01200 0.06135 Alpha virt. eigenvalues -- 0.08177 0.09929 0.10518 0.22784 0.25357 Alpha virt. eigenvalues -- 0.31049 0.32160 0.34492 0.36224 0.38381 Alpha virt. eigenvalues -- 0.38780 0.39753 0.40259 0.41018 0.43116 Alpha virt. eigenvalues -- 0.45704 0.49002 0.59053 0.60566 0.61128 Alpha virt. eigenvalues -- 0.62263 0.63203 0.64883 0.70352 0.71890 Alpha virt. eigenvalues -- 0.76125 0.78770 0.86486 0.90185 0.94540 Alpha virt. eigenvalues -- 0.96119 1.01904 1.05305 1.05614 1.17130 Alpha virt. eigenvalues -- 1.17288 1.19576 1.19720 1.22932 1.27449 Alpha virt. eigenvalues -- 1.49181 1.52415 1.55291 1.67949 1.68147 Alpha virt. eigenvalues -- 1.74586 1.75805 1.76370 1.76523 1.77662 Alpha virt. eigenvalues -- 1.81695 1.87614 1.91160 2.06881 2.08225 Alpha virt. eigenvalues -- 2.13626 2.15860 2.16480 2.19605 2.20169 Alpha virt. eigenvalues -- 2.20807 2.22533 2.22917 2.26427 2.26484 Alpha virt. eigenvalues -- 2.27925 2.36161 2.39381 2.39825 2.45313 Alpha virt. eigenvalues -- 2.57583 2.60417 2.61720 2.83165 2.85820 Alpha virt. eigenvalues -- 2.90804 3.03114 3.03178 3.04326 3.17191 Alpha virt. eigenvalues -- 3.28348 3.32200 3.75442 3.86416 3.94841 Alpha virt. eigenvalues -- 3.98241 4.13673 4.22311 4.57601 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.757962 0.514011 -0.034411 -0.034411 0.514011 0.381153 2 C 0.514011 4.781434 0.544355 -0.035848 -0.018867 -0.034055 3 C -0.034411 0.544355 4.712221 -0.053562 -0.035848 0.004482 4 C -0.034411 -0.035848 -0.053562 4.712221 0.544355 0.004482 5 C 0.514011 -0.018867 -0.035848 0.544355 4.781434 -0.034055 6 H 0.381153 -0.034055 0.004482 0.004482 -0.034055 0.496667 7 H -0.026765 0.384675 -0.034464 0.000292 0.003879 -0.004558 8 H 0.003233 -0.024923 0.382046 0.003087 0.000146 -0.000107 9 H -0.000052 0.003912 -0.027784 -0.027784 0.003912 0.000013 10 H 0.003233 0.000146 0.003087 0.382046 -0.024923 -0.000107 11 H -0.026765 0.003879 0.000292 -0.034464 0.384675 -0.004558 12 N -0.042660 -0.013254 0.360942 0.360942 -0.013254 -0.000012 7 8 9 10 11 12 1 C -0.026765 0.003233 -0.000052 0.003233 -0.026765 -0.042660 2 C 0.384675 -0.024923 0.003912 0.000146 0.003879 -0.013254 3 C -0.034464 0.382046 -0.027784 0.003087 0.000292 0.360942 4 C 0.000292 0.003087 -0.027784 0.382046 -0.034464 0.360942 5 C 0.003879 0.000146 0.003912 -0.024923 0.384675 -0.013254 6 H -0.004558 -0.000107 0.000013 -0.000107 -0.004558 -0.000012 7 H 0.487322 -0.003081 -0.000105 0.000009 -0.000109 0.003386 8 H -0.003081 0.473733 -0.004812 -0.000135 0.000009 -0.040615 9 H -0.000105 -0.004812 0.358402 -0.004812 -0.000105 0.357173 10 H 0.000009 -0.000135 -0.004812 0.473733 -0.003081 -0.040615 11 H -0.000109 0.000009 -0.000105 -0.003081 0.487322 0.003386 12 N 0.003386 -0.040615 0.357173 -0.040615 0.003386 6.536974 Mulliken charges: 1 1 C -0.008539 2 C -0.105464 3 C 0.178643 4 C 0.178643 5 C -0.105464 6 H 0.190655 7 H 0.189518 8 H 0.211419 9 H 0.342044 10 H 0.211419 11 H 0.189518 12 N -0.472393 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.182116 2 C 0.084054 3 C 0.390062 4 C 0.390062 5 C 0.084054 12 N -0.130349 Electronic spatial extent (au): = 433.1663 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.8727 Tot= 1.8727 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.4046 YY= -20.5257 ZZ= -16.7620 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.1738 YY= 3.7051 ZZ= 7.4687 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 13.2110 XYY= 0.0000 XXY= 0.0000 XXZ= 1.7593 XZZ= 0.0000 YZZ= 0.0000 YYZ= 2.8383 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.0057 YYYY= -204.3977 ZZZZ= -173.5988 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.7613 XXZZ= -51.4851 YYZZ= -64.6993 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.159896051242D+02 E-N=-9.985022746038D+02 KE= 2.461911204292D+02 Symmetry A1 KE= 1.602107656278D+02 Symmetry A2 KE= 2.340152603225D+00 Symmetry B1 KE= 5.025403020581D+00 Symmetry B2 KE= 7.861479917765D+01 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: optNNBO 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 -10.27372 2 C 1 S Val( 2S) 0.99103 -0.39726 3 C 1 S Ryd( 3S) 0.00058 0.96743 4 C 1 S Ryd( 4S) 0.00003 3.85187 5 C 1 px Val( 2p) 0.84322 -0.30729 6 C 1 px Ryd( 3p) 0.00009 0.42492 7 C 1 py Val( 2p) 1.04564 -0.24043 8 C 1 py Ryd( 3p) 0.00423 0.50527 9 C 1 pz Val( 2p) 1.22949 -0.26778 10 C 1 pz Ryd( 3p) 0.00616 0.92296 11 C 1 dxy Ryd( 3d) 0.00046 1.72775 12 C 1 dxz Ryd( 3d) 0.00049 1.68093 13 C 1 dyz Ryd( 3d) 0.00070 2.23417 14 C 1 dx2y2 Ryd( 3d) 0.00040 2.19113 15 C 1 dz2 Ryd( 3d) 0.00072 2.30614 16 C 2 S Cor( 1S) 1.99912 -10.26447 17 C 2 S Val( 2S) 0.98870 -0.39727 18 C 2 S Ryd( 3S) 0.00068 0.97769 19 C 2 S Ryd( 4S) 0.00002 3.85875 20 C 2 px Val( 2p) 0.95415 -0.31079 21 C 2 px Ryd( 3p) 0.00024 0.42472 22 C 2 py Val( 2p) 1.19947 -0.26453 23 C 2 py Ryd( 3p) 0.00507 0.82212 24 C 2 pz Val( 2p) 1.08628 -0.25538 25 C 2 pz Ryd( 3p) 0.00476 0.60315 26 C 2 dxy Ryd( 3d) 0.00046 1.69911 27 C 2 dxz Ryd( 3d) 0.00040 1.72393 28 C 2 dyz Ryd( 3d) 0.00052 2.32700 29 C 2 dx2y2 Ryd( 3d) 0.00052 2.17763 30 C 2 dz2 Ryd( 3d) 0.00063 2.25327 31 C 3 S Cor( 1S) 1.99918 -10.32284 32 C 3 S Val( 2S) 0.95216 -0.40565 33 C 3 S Ryd( 3S) 0.00159 0.76069 34 C 3 S Ryd( 4S) 0.00008 3.79121 35 C 3 px Val( 2p) 0.89276 -0.33292 36 C 3 px Ryd( 3p) 0.00124 0.38492 37 C 3 py Val( 2p) 0.99148 -0.24980 38 C 3 py Ryd( 3p) 0.00563 0.70079 39 C 3 pz Val( 2p) 1.07431 -0.26273 40 C 3 pz Ryd( 3p) 0.00665 0.53557 41 C 3 dxy Ryd( 3d) 0.00081 1.69428 42 C 3 dxz Ryd( 3d) 0.00068 1.70628 43 C 3 dyz Ryd( 3d) 0.00123 2.34527 44 C 3 dx2y2 Ryd( 3d) 0.00063 2.12553 45 C 3 dz2 Ryd( 3d) 0.00062 2.24178 46 C 4 S Cor( 1S) 1.99918 -10.32284 47 C 4 S Val( 2S) 0.95216 -0.40565 48 C 4 S Ryd( 3S) 0.00159 0.76069 49 C 4 S Ryd( 4S) 0.00008 3.79121 50 C 4 px Val( 2p) 0.89276 -0.33292 51 C 4 px Ryd( 3p) 0.00124 0.38492 52 C 4 py Val( 2p) 0.99148 -0.24980 53 C 4 py Ryd( 3p) 0.00563 0.70079 54 C 4 pz Val( 2p) 1.07431 -0.26273 55 C 4 pz Ryd( 3p) 0.00665 0.53557 56 C 4 dxy Ryd( 3d) 0.00081 1.69428 57 C 4 dxz Ryd( 3d) 0.00068 1.70628 58 C 4 dyz Ryd( 3d) 0.00123 2.34527 59 C 4 dx2y2 Ryd( 3d) 0.00063 2.12553 60 C 4 dz2 Ryd( 3d) 0.00062 2.24178 61 C 5 S Cor( 1S) 1.99912 -10.26447 62 C 5 S Val( 2S) 0.98870 -0.39727 63 C 5 S Ryd( 3S) 0.00068 0.97769 64 C 5 S Ryd( 4S) 0.00002 3.85875 65 C 5 px Val( 2p) 0.95415 -0.31079 66 C 5 px Ryd( 3p) 0.00024 0.42472 67 C 5 py Val( 2p) 1.19947 -0.26453 68 C 5 py Ryd( 3p) 0.00507 0.82212 69 C 5 pz Val( 2p) 1.08628 -0.25538 70 C 5 pz Ryd( 3p) 0.00476 0.60315 71 C 5 dxy Ryd( 3d) 0.00046 1.69911 72 C 5 dxz Ryd( 3d) 0.00040 1.72393 73 C 5 dyz Ryd( 3d) 0.00052 2.32700 74 C 5 dx2y2 Ryd( 3d) 0.00052 2.17763 75 C 5 dz2 Ryd( 3d) 0.00063 2.25327 76 H 6 S Val( 1S) 0.70717 -0.06361 77 H 6 S Ryd( 2S) 0.00057 0.39410 78 H 6 px Ryd( 2p) 0.00006 2.04418 79 H 6 py Ryd( 2p) 0.00005 2.34659 80 H 6 pz Ryd( 2p) 0.00044 2.84067 81 H 7 S Val( 1S) 0.70178 -0.06342 82 H 7 S Ryd( 2S) 0.00048 0.39262 83 H 7 px Ryd( 2p) 0.00008 2.04666 84 H 7 py Ryd( 2p) 0.00033 2.72985 85 H 7 pz Ryd( 2p) 0.00014 2.45233 86 H 8 S Val( 1S) 0.71397 -0.09385 87 H 8 S Ryd( 2S) 0.00053 0.36562 88 H 8 px Ryd( 2p) 0.00008 2.02042 89 H 8 py Ryd( 2p) 0.00034 2.67539 90 H 8 pz Ryd( 2p) 0.00015 2.46350 91 H 9 S Val( 1S) 0.51476 -0.05941 92 H 9 S Ryd( 2S) 0.00143 0.36260 93 H 9 px Ryd( 2p) 0.00027 2.02720 94 H 9 py Ryd( 2p) 0.00013 2.31340 95 H 9 pz Ryd( 2p) 0.00062 2.82971 96 H 10 S Val( 1S) 0.71397 -0.09385 97 H 10 S Ryd( 2S) 0.00053 0.36562 98 H 10 px Ryd( 2p) 0.00008 2.02042 99 H 10 py Ryd( 2p) 0.00034 2.67539 100 H 10 pz Ryd( 2p) 0.00015 2.46350 101 H 11 S Val( 1S) 0.70178 -0.06342 102 H 11 S Ryd( 2S) 0.00048 0.39262 103 H 11 px Ryd( 2p) 0.00008 2.04666 104 H 11 py Ryd( 2p) 0.00033 2.72985 105 H 11 pz Ryd( 2p) 0.00014 2.45233 106 N 12 S Cor( 1S) 1.99937 -14.46166 107 N 12 S Val( 2S) 1.25139 -0.77658 108 N 12 S Ryd( 3S) 0.00022 1.20582 109 N 12 S Ryd( 4S) 0.00002 3.75702 110 N 12 px Val( 2p) 1.45188 -0.48745 111 N 12 px Ryd( 3p) 0.00050 0.55153 112 N 12 py Val( 2p) 1.31865 -0.48424 113 N 12 py Ryd( 3p) 0.00179 0.84391 114 N 12 pz Val( 2p) 1.44560 -0.49500 115 N 12 pz Ryd( 3p) 0.00381 1.17313 116 N 12 dxy Ryd( 3d) 0.00089 1.70906 117 N 12 dxz Ryd( 3d) 0.00030 1.64977 118 N 12 dyz Ryd( 3d) 0.00052 2.31740 119 N 12 dx2y2 Ryd( 3d) 0.00052 2.23660 120 N 12 dz2 Ryd( 3d) 0.00071 2.34499 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.12237 1.99913 4.10938 0.01386 6.12237 C 2 -0.24103 1.99912 4.22860 0.01331 6.24103 C 3 0.07096 1.99918 3.91070 0.01916 5.92904 C 4 0.07096 1.99918 3.91070 0.01916 5.92904 C 5 -0.24103 1.99912 4.22860 0.01331 6.24103 H 6 0.29170 0.00000 0.70717 0.00113 0.70830 H 7 0.29719 0.00000 0.70178 0.00103 0.70281 H 8 0.28492 0.00000 0.71397 0.00110 0.71508 H 9 0.48277 0.00000 0.51476 0.00246 0.51723 H 10 0.28492 0.00000 0.71397 0.00110 0.71508 H 11 0.29719 0.00000 0.70178 0.00103 0.70281 N 12 -0.47618 1.99937 5.46752 0.00929 7.47618 ======================================================================= * Total * 1.00000 11.99511 29.90894 0.09595 42.00000 Natural Population -------------------------------------------------------- Core 11.99511 ( 99.9592% of 12) Valence 29.90894 ( 99.6965% of 30) Natural Minimal Basis 41.90405 ( 99.7715% of 42) Natural Rydberg Basis 0.09595 ( 0.2285% 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 39.15207 2.84793 6 12 0 3 3 3 0.47 2(2) 1.90 39.15207 2.84793 6 12 0 3 3 3 0.47 3(1) 1.80 39.52444 2.47556 6 13 0 2 2 3 0.47 4(2) 1.80 39.52444 2.47556 6 13 0 2 2 3 0.47 5(1) 1.70 39.52444 2.47556 6 13 0 2 2 3 0.47 6(2) 1.70 39.52444 2.47556 6 13 0 2 2 3 0.47 7(1) 1.60 40.18413 1.81587 6 14 0 1 1 3 0.47 8(2) 1.60 40.47146 1.52854 6 14 0 1 1 3 0.41 9(3) 1.60 40.47146 1.52854 6 14 0 1 1 3 0.41 10(1) 1.50 39.76598 2.23402 6 15 0 0 1 5 0.74 11(2) 1.50 40.77814 1.22186 6 15 0 0 0 3 0.47 12(3) 1.50 39.76598 2.23402 6 15 0 0 1 5 0.74 13(4) 1.50 40.77814 1.22186 6 15 0 0 0 3 0.47 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 11.99512 ( 99.959% of 12) Valence Lewis 28.78302 ( 95.943% of 30) ================== ============================ Total Lewis 40.77814 ( 97.091% of 42) ----------------------------------------------------- Valence non-Lewis 1.16111 ( 2.765% of 42) Rydberg non-Lewis 0.06075 ( 0.145% of 42) ================== ============================ Total non-Lewis 1.22186 ( 2.909% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98250) 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 0.5868 -0.0086 0.0005 0.0000 0.0000 0.7063 0.0290 0.3935 -0.0234 0.0000 0.0000 0.0169 -0.0127 0.0005 ( 50.26%) 0.7089* C 2 s( 34.72%)p 1.88( 65.23%)d 0.00( 0.04%) 0.0000 0.5892 -0.0066 0.0009 0.0000 0.0000 -0.6898 0.0068 -0.4185 -0.0371 0.0000 0.0000 0.0122 -0.0159 -0.0045 2. (1.98250) 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 0.5868 -0.0086 0.0005 0.0000 0.0000 -0.7063 -0.0290 0.3935 -0.0234 0.0000 0.0000 -0.0169 -0.0127 0.0005 ( 50.26%) 0.7089* C 5 s( 34.72%)p 1.88( 65.23%)d 0.00( 0.04%) 0.0000 0.5892 -0.0066 0.0009 0.0000 0.0000 0.6898 -0.0068 -0.4185 -0.0371 0.0000 0.0000 -0.0122 -0.0159 -0.0045 3. (1.54875) 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 0.9997 -0.0036 0.0000 0.0000 0.0000 0.0000 -0.0100 0.0241 0.0000 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 0.9997 -0.0080 0.0000 0.0000 0.0000 0.0000 0.0228 0.0086 0.0000 0.0000 0.0000 4. (1.98142) BD ( 1) C 1 - H 6 ( 64.64%) 0.8040* C 1 s( 31.08%)p 2.22( 68.89%)d 0.00( 0.03%) 0.0003 -0.5573 -0.0131 0.0007 0.0000 0.0000 0.0000 0.0000 0.8298 -0.0198 0.0000 0.0000 0.0000 0.0011 -0.0183 ( 35.36%) 0.5947* H 6 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0018 0.0000 0.0000 -0.0242 5. (1.98297) BD ( 1) C 2 - C 3 ( 49.58%) 0.7041* C 2 s( 33.47%)p 1.99( 66.48%)d 0.00( 0.05%) 0.0000 0.5784 -0.0119 -0.0002 0.0000 0.0000 -0.0009 0.0320 0.8145 0.0194 0.0000 0.0000 -0.0047 -0.0014 0.0215 ( 50.42%) 0.7101* C 3 s( 38.49%)p 1.60( 61.47%)d 0.00( 0.04%) -0.0001 0.6204 -0.0023 0.0030 0.0000 0.0000 0.0142 0.0331 -0.7832 -0.0046 0.0000 0.0000 0.0053 0.0002 0.0193 6. (1.61444) BD ( 2) C 2 - C 3 ( 52.23%) 0.7227* C 2 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0068 0.0000 0.0000 0.0000 0.0000 -0.0159 0.0191 0.0000 0.0000 0.0000 ( 47.77%) 0.6912* C 3 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0175 0.0000 0.0000 0.0000 0.0000 -0.0153 -0.0196 0.0000 0.0000 0.0000 7. (1.97823) BD ( 1) C 2 - H 7 ( 64.83%) 0.8052* C 2 s( 31.78%)p 2.15( 68.19%)d 0.00( 0.03%) -0.0003 0.5636 0.0138 -0.0005 0.0000 0.0000 0.7228 -0.0181 -0.3988 0.0072 0.0000 0.0000 -0.0109 -0.0129 -0.0024 ( 35.17%) 0.5930* H 7 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0016 0.0000 -0.0208 0.0116 8. (1.98153) BD ( 1) C 3 - H 8 ( 64.26%) 0.8016* C 3 s( 33.44%)p 1.99( 66.52%)d 0.00( 0.04%) -0.0004 0.5780 0.0180 -0.0017 0.0000 0.0000 0.6665 -0.0183 0.4694 -0.0193 0.0000 0.0000 0.0164 -0.0089 0.0030 ( 35.74%) 0.5978* H 8 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0018 0.0000 -0.0209 -0.0128 9. (1.98861) 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 0.5294 -0.0335 -0.0013 0.0000 0.0000 -0.7417 -0.0277 0.4042 0.0563 0.0000 0.0000 -0.0252 -0.0247 -0.0070 ( 63.32%) 0.7957* N 12 s( 36.56%)p 1.73( 63.41%)d 0.00( 0.03%) -0.0001 0.6047 -0.0037 0.0006 0.0000 0.0000 0.7069 0.0132 -0.3659 0.0187 0.0000 0.0000 -0.0107 -0.0129 0.0007 10. (1.98297) BD ( 1) C 4 - C 5 ( 50.42%) 0.7101* C 4 s( 38.49%)p 1.60( 61.47%)d 0.00( 0.04%) 0.0001 -0.6204 0.0023 -0.0030 0.0000 0.0000 0.0142 0.0331 0.7832 0.0046 0.0000 0.0000 0.0053 -0.0002 -0.0193 ( 49.58%) 0.7041* C 5 s( 33.47%)p 1.99( 66.48%)d 0.00( 0.05%) 0.0000 -0.5784 0.0119 0.0002 0.0000 0.0000 -0.0009 0.0320 -0.8145 -0.0194 0.0000 0.0000 -0.0047 0.0014 -0.0215 11. (1.98153) BD ( 1) C 4 - H 10 ( 64.26%) 0.8016* C 4 s( 33.44%)p 1.99( 66.52%)d 0.00( 0.04%) 0.0004 -0.5780 -0.0180 0.0017 0.0000 0.0000 0.6665 -0.0183 -0.4694 0.0193 0.0000 0.0000 0.0164 0.0089 -0.0030 ( 35.74%) 0.5978* H 10 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0018 0.0000 -0.0209 0.0128 12. (1.98861) 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 0.5294 -0.0335 -0.0013 0.0000 0.0000 0.7417 0.0277 0.4042 0.0563 0.0000 0.0000 0.0252 -0.0247 -0.0070 ( 63.32%) 0.7957* N 12 s( 36.56%)p 1.73( 63.41%)d 0.00( 0.03%) -0.0001 0.6047 -0.0037 0.0006 0.0000 0.0000 -0.7069 -0.0132 -0.3659 0.0187 0.0000 0.0000 0.0107 -0.0129 0.0007 13. (1.82445) 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 0.9991 0.0132 0.0000 0.0000 0.0000 0.0000 0.0394 0.0102 0.0000 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 0.9999 0.0036 0.0000 0.0000 0.0000 0.0000 -0.0077 -0.0128 0.0000 0.0000 0.0000 14. (1.97823) BD ( 1) C 5 - H 11 ( 64.83%) 0.8052* C 5 s( 31.78%)p 2.15( 68.19%)d 0.00( 0.03%) 0.0003 -0.5636 -0.0138 0.0005 0.0000 0.0000 0.7228 -0.0181 0.3988 -0.0072 0.0000 0.0000 -0.0109 0.0129 0.0024 ( 35.17%) 0.5930* H 11 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0016 0.0000 -0.0208 -0.0116 15. (1.98629) BD ( 1) H 9 - N 12 ( 25.41%) 0.5041* H 9 s( 99.88%)p 0.00( 0.12%) 0.9994 -0.0064 0.0000 0.0000 -0.0342 ( 74.59%) 0.8637* N 12 s( 26.81%)p 2.73( 73.17%)d 0.00( 0.02%) -0.0002 0.5177 0.0066 -0.0013 0.0000 0.0000 0.0000 0.0000 0.8553 -0.0091 0.0000 0.0000 0.0000 -0.0034 0.0153 16. (1.99914) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99913) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99918) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99918) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99913) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99937) CR ( 1) N 12 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00524) RY*( 1) C 1 s( 1.27%)p72.27( 91.67%)d 5.56( 7.06%) 0.0000 -0.0146 0.1099 0.0199 0.0000 0.0000 0.0000 0.0000 -0.0361 -0.9568 0.0000 0.0000 0.0000 -0.1073 -0.2430 23. (0.00270) RY*( 2) C 1 s( 0.00%)p 1.00( 98.86%)d 0.01( 1.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0382 0.9935 0.0000 0.0000 0.0000 0.0000 -0.1070 0.0000 0.0000 24. (0.00055) RY*( 3) C 1 s( 0.00%)p 1.00( 0.04%)d99.99( 99.96%) 0.0000 0.0000 0.0000 0.0000 0.0102 -0.0158 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0080 0.0000 0.0000 0.0000 25. (0.00015) RY*( 4) C 1 s( 91.68%)p 0.00( 0.24%)d 0.09( 8.08%) 0.0000 0.0053 0.9529 0.0933 0.0000 0.0000 0.0000 0.0000 0.0228 0.0434 0.0000 0.0000 0.0000 0.2345 0.1606 26. (0.00010) RY*( 5) C 1 s( 0.00%)p 1.00( 78.72%)d 0.27( 21.28%) 27. (0.00010) RY*( 6) C 1 s( 0.00%)p 1.00( 1.20%)d82.24( 98.80%) 28. (0.00005) RY*( 7) C 1 s( 55.89%)p 0.02( 1.03%)d 0.77( 43.08%) 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( 49.51%)p 0.02( 1.12%)d 1.00( 49.37%) 31. (0.00001) RY*(10) C 1 s( 1.68%)p 3.54( 5.96%)d54.90( 92.36%) 32. (0.00470) RY*( 1) C 2 s( 0.82%)p99.99( 93.00%)d 7.55( 6.18%) 0.0000 -0.0121 0.0896 0.0030 0.0000 0.0000 0.0329 0.7789 -0.0091 -0.5675 0.0000 0.0000 0.1934 0.0941 0.1247 33. (0.00237) RY*( 2) C 2 s( 0.07%)p99.99( 99.16%)d10.45( 0.77%) 0.0000 -0.0020 0.0201 -0.0180 0.0000 0.0000 -0.0136 0.5860 -0.0387 0.8040 0.0000 0.0000 0.0491 -0.0427 -0.0587 34. (0.00036) RY*( 3) C 2 s( 0.00%)p 1.00( 0.68%)d99.99( 99.32%) 0.0000 0.0000 0.0000 0.0000 -0.0065 0.0823 0.0000 0.0000 0.0000 0.0000 0.5547 0.8279 0.0000 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 0.0000 0.0000 -0.0134 -0.0385 0.0216 -0.0230 0.0000 0.0000 -0.0446 -0.1822 -0.3187 36. (0.00020) RY*( 5) C 2 s( 0.00%)p 1.00( 84.48%)d 0.18( 15.52%) 0.0000 0.0000 0.0000 0.0000 -0.0025 0.9191 0.0000 0.0000 0.0000 0.0000 -0.3634 0.1521 0.0000 0.0000 0.0000 37. (0.00007) RY*( 6) C 2 s( 12.01%)p 0.14( 1.66%)d 7.19( 86.32%) 38. (0.00004) RY*( 7) C 2 s( 36.12%)p 0.03( 1.20%)d 1.73( 62.67%) 39. (0.00001) RY*( 8) C 2 s( 1.65%)p 2.59( 4.28%)d56.88( 94.07%) 40. (0.00000) RY*( 9) C 2 s( 0.00%)p 1.00( 14.90%)d 5.71( 85.10%) 41. (0.00001) RY*(10) C 2 s( 63.27%)p 0.01( 0.53%)d 0.57( 36.20%) 42. (0.00574) RY*( 1) C 3 s( 0.04%)p99.99( 91.67%)d99.99( 8.29%) 0.0000 -0.0087 0.0180 0.0048 0.0000 0.0000 0.0406 0.5973 0.0160 0.7470 0.0000 0.0000 -0.2477 0.0835 0.1205 43. (0.00270) RY*( 2) C 3 s( 0.89%)p99.99( 97.05%)d 2.33( 2.06%) 0.0000 0.0152 0.0920 -0.0130 0.0000 0.0000 -0.0409 0.7523 0.0440 -0.6332 0.0000 0.0000 -0.1246 0.0100 -0.0707 44. (0.00186) RY*( 3) C 3 s( 0.00%)p 1.00( 52.34%)d 0.91( 47.66%) 0.0000 0.0000 0.0000 0.0000 0.0151 0.7233 0.0000 0.0000 0.0000 0.0000 -0.4779 0.4983 0.0000 0.0000 0.0000 45. (0.00044) RY*( 4) C 3 s( 86.28%)p 0.01( 0.54%)d 0.15( 13.18%) 0.0000 0.0091 0.9283 0.0301 0.0000 0.0000 -0.0431 -0.0073 0.0077 0.0581 0.0000 0.0000 0.3165 0.1480 0.0987 46. (0.00038) RY*( 5) C 3 s( 0.00%)p 1.00( 38.06%)d 1.63( 61.94%) 0.0000 0.0000 0.0000 0.0000 0.0025 -0.6169 0.0000 0.0000 0.0000 0.0000 -0.1231 0.7773 0.0000 0.0000 0.0000 47. (0.00020) RY*( 6) C 3 s( 9.12%)p 0.17( 1.53%)d 9.80( 89.35%) 0.0000 -0.0014 0.2762 0.1221 0.0000 0.0000 0.0186 -0.0754 -0.0252 0.0930 0.0000 0.0000 -0.3876 -0.4873 -0.7112 48. (0.00007) RY*( 7) C 3 s( 79.27%)p 0.02( 1.30%)d 0.25( 19.42%) 49. (0.00001) RY*( 8) C 3 s( 23.30%)p 0.26( 6.08%)d 3.03( 70.62%) 50. (0.00001) RY*( 9) C 3 s( 1.03%)p 2.03( 2.10%)d93.83( 96.87%) 51. (0.00000) RY*(10) C 3 s( 0.00%)p 1.00( 9.67%)d 9.34( 90.33%) 52. (0.00574) RY*( 1) C 4 s( 0.04%)p99.99( 91.67%)d99.99( 8.29%) 0.0000 -0.0087 0.0180 0.0048 0.0000 0.0000 -0.0406 -0.5973 0.0160 0.7470 0.0000 0.0000 0.2477 0.0835 0.1205 53. (0.00295) RY*( 2) C 4 s( 0.00%)p 1.00( 52.66%)d 0.90( 47.34%) 0.0000 0.0000 0.0000 0.0000 -0.0334 0.7249 0.0000 0.0000 0.0000 0.0000 0.4762 0.4966 0.0000 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 0.0000 0.0000 0.0409 -0.7523 0.0440 -0.6332 0.0000 0.0000 0.1246 0.0100 -0.0707 55. (0.00044) RY*( 4) C 4 s( 86.28%)p 0.01( 0.54%)d 0.15( 13.18%) 0.0000 0.0091 0.9283 0.0301 0.0000 0.0000 0.0431 0.0073 0.0077 0.0581 0.0000 0.0000 -0.3165 0.1480 0.0987 56. (0.00036) RY*( 5) C 4 s( 0.00%)p 1.00( 37.84%)d 1.64( 62.16%) 0.0000 0.0000 0.0000 0.0000 -0.0047 -0.6151 0.0000 0.0000 0.0000 0.0000 0.1240 0.7786 0.0000 0.0000 0.0000 57. (0.00020) RY*( 6) C 4 s( 9.12%)p 0.17( 1.53%)d 9.80( 89.35%) 0.0000 -0.0014 0.2762 0.1221 0.0000 0.0000 -0.0186 0.0754 -0.0252 0.0930 0.0000 0.0000 0.3876 -0.4873 -0.7112 58. (0.00007) RY*( 7) C 4 s( 79.27%)p 0.02( 1.30%)d 0.25( 19.42%) 59. (0.00001) RY*( 8) C 4 s( 23.30%)p 0.26( 6.08%)d 3.03( 70.62%) 60. (0.00001) RY*( 9) C 4 s( 1.03%)p 2.03( 2.10%)d93.83( 96.87%) 61. (0.00000) RY*(10) C 4 s( 0.00%)p 1.00( 9.67%)d 9.34( 90.33%) 62. (0.00470) RY*( 1) C 5 s( 0.82%)p99.99( 93.00%)d 7.55( 6.18%) 0.0000 -0.0121 0.0896 0.0030 0.0000 0.0000 -0.0329 -0.7789 -0.0091 -0.5675 0.0000 0.0000 -0.1934 0.0941 0.1247 63. (0.00237) RY*( 2) C 5 s( 0.07%)p99.99( 99.16%)d10.45( 0.77%) 0.0000 -0.0020 0.0201 -0.0180 0.0000 0.0000 0.0136 -0.5860 -0.0387 0.8040 0.0000 0.0000 -0.0491 -0.0427 -0.0587 64. (0.00036) RY*( 3) C 5 s( 0.00%)p 1.00( 0.10%)d99.99( 99.90%) 0.0000 0.0000 0.0000 0.0000 0.0064 -0.0315 0.0000 0.0000 0.0000 0.0000 -0.5950 0.8031 0.0000 0.0000 0.0000 65. (0.00023) RY*( 4) C 5 s( 86.06%)p 0.00( 0.27%)d 0.16( 13.67%) 0.0000 0.0025 0.9251 0.0688 0.0000 0.0000 0.0134 0.0385 0.0216 -0.0230 0.0000 0.0000 0.0446 -0.1822 -0.3187 66. (0.00019) RY*( 5) C 5 s( 0.00%)p 1.00( 85.06%)d 0.18( 14.94%) 0.0000 0.0000 0.0000 0.0000 -0.0015 0.9223 0.0000 0.0000 0.0000 0.0000 0.2924 0.2528 0.0000 0.0000 0.0000 67. (0.00007) RY*( 6) C 5 s( 12.01%)p 0.14( 1.66%)d 7.19( 86.32%) 68. (0.00004) RY*( 7) C 5 s( 36.12%)p 0.03( 1.20%)d 1.73( 62.67%) 69. (0.00001) RY*( 8) C 5 s( 10.06%)p 0.47( 4.76%)d 8.46( 85.17%) 70. (0.00000) RY*( 9) C 5 s( 0.00%)p 1.00( 14.90%)d 5.71( 85.10%) 71. (0.00001) RY*(10) C 5 s( 54.86%)p 0.00( 0.04%)d 0.82( 45.09%) 72. (0.00058) RY*( 1) H 6 s( 99.90%)p 0.00( 0.10%) -0.0010 0.9995 0.0000 0.0000 -0.0312 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 0.0000 0.0063 -0.0265 77. (0.00008) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 78. (0.00005) RY*( 3) H 7 s( 0.05%)p99.99( 99.95%) 79. (0.00001) RY*( 4) H 7 s( 0.08%)p99.99( 99.92%) 80. (0.00053) RY*( 1) H 8 s( 99.47%)p 0.01( 0.53%) 0.0000 0.9974 0.0000 0.0681 0.0251 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. (0.00146) RY*( 1) H 9 s(100.00%)p 0.00( 0.00%) 0.0066 1.0000 0.0000 0.0000 0.0058 85. (0.00027) RY*( 2) H 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 86. (0.00013) RY*( 3) H 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 87. (0.00001) RY*( 4) H 9 s( 0.12%)p99.99( 99.88%) 88. (0.00053) RY*( 1) H 10 s( 99.47%)p 0.01( 0.53%) 0.0000 0.9974 0.0000 -0.0681 0.0251 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 0.0000 -0.0063 -0.0265 93. (0.00008) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 94. (0.00005) RY*( 3) H 11 s( 0.05%)p99.99( 99.95%) 95. (0.00001) RY*( 4) H 11 s( 0.08%)p99.99( 99.92%) 96. (0.00346) RY*( 1) N 12 s( 0.37%)p99.99( 86.65%)d34.87( 12.97%) 0.0000 0.0162 0.0582 0.0083 0.0000 0.0000 0.0000 0.0000 -0.0255 -0.9305 0.0000 0.0000 0.0000 0.1410 0.3314 97. (0.00148) RY*( 2) N 12 s( 0.00%)p 1.00( 92.19%)d 0.08( 7.81%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0137 0.9601 0.0000 0.0000 0.0000 0.0000 0.2795 0.0000 0.0000 98. (0.00098) RY*( 3) N 12 s( 0.00%)p 1.00( 0.52%)d99.99( 99.48%) 0.0000 0.0000 0.0000 0.0000 0.0084 -0.0720 0.0000 0.0000 0.0000 0.0000 0.9969 0.0321 0.0000 0.0000 0.0000 99. (0.00061) RY*( 4) N 12 s( 0.00%)p 1.00( 82.82%)d 0.21( 17.18%) 0.0000 0.0000 0.0000 0.0000 -0.0079 0.9100 0.0000 0.0000 0.0000 0.0000 0.0788 -0.4069 0.0000 0.0000 0.0000 100. (0.00015) RY*( 5) N 12 s( 74.77%)p 0.02( 1.51%)d 0.32( 23.72%) 0.0000 0.0073 0.8455 0.1812 0.0000 0.0000 0.0000 0.0000 -0.0072 0.1225 0.0000 0.0000 0.0000 0.4868 -0.0172 101. (0.00012) RY*( 6) N 12 s( 0.00%)p 1.00( 7.83%)d11.77( 92.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0198 -0.2792 0.0000 0.0000 0.0000 0.0000 0.9600 0.0000 0.0000 102. (0.00003) RY*( 7) N 12 s( 53.23%)p 0.06( 3.27%)d 0.82( 43.50%) 103. (0.00001) RY*( 8) N 12 s( 5.97%)p 1.30( 7.77%)d14.44( 86.25%) 104. (0.00000) RY*( 9) N 12 s( 0.00%)p 1.00( 16.68%)d 5.00( 83.32%) 105. (0.00000) RY*(10) N 12 s( 65.71%)p 0.01( 0.80%)d 0.51( 33.49%) 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 0.5868 -0.0086 0.0005 0.0000 0.0000 0.7063 0.0290 0.3935 -0.0234 0.0000 0.0000 0.0169 -0.0127 0.0005 ( 49.74%) -0.7053* C 2 s( 34.72%)p 1.88( 65.23%)d 0.00( 0.04%) 0.0000 0.5892 -0.0066 0.0009 0.0000 0.0000 -0.6898 0.0068 -0.4185 -0.0371 0.0000 0.0000 0.0122 -0.0159 -0.0045 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 0.5868 -0.0086 0.0005 0.0000 0.0000 -0.7063 -0.0290 0.3935 -0.0234 0.0000 0.0000 -0.0169 -0.0127 0.0005 ( 49.74%) -0.7053* C 5 s( 34.72%)p 1.88( 65.23%)d 0.00( 0.04%) 0.0000 0.5892 -0.0066 0.0009 0.0000 0.0000 0.6898 -0.0068 -0.4185 -0.0371 0.0000 0.0000 -0.0122 -0.0159 -0.0045 108. (0.24957) 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 0.9997 -0.0036 0.0000 0.0000 0.0000 0.0000 -0.0100 0.0241 0.0000 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 0.9997 -0.0080 0.0000 0.0000 0.0000 0.0000 0.0228 0.0086 0.0000 0.0000 0.0000 109. (0.01064) BD*( 1) C 1 - H 6 ( 35.36%) 0.5947* C 1 s( 31.08%)p 2.22( 68.89%)d 0.00( 0.03%) -0.0003 0.5573 0.0131 -0.0007 0.0000 0.0000 0.0000 0.0000 -0.8298 0.0198 0.0000 0.0000 0.0000 -0.0011 0.0183 ( 64.64%) -0.8040* H 6 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0018 0.0000 0.0000 0.0242 110. (0.01344) BD*( 1) C 2 - C 3 ( 50.42%) 0.7101* C 2 s( 33.47%)p 1.99( 66.48%)d 0.00( 0.05%) 0.0000 0.5784 -0.0119 -0.0002 0.0000 0.0000 -0.0009 0.0320 0.8145 0.0194 0.0000 0.0000 -0.0047 -0.0014 0.0215 ( 49.58%) -0.7041* C 3 s( 38.49%)p 1.60( 61.47%)d 0.00( 0.04%) -0.0001 0.6204 -0.0023 0.0030 0.0000 0.0000 0.0142 0.0331 -0.7832 -0.0046 0.0000 0.0000 0.0053 0.0002 0.0193 111. (0.23351) BD*( 2) C 2 - C 3 ( 47.77%) 0.6912* C 2 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 -0.9997 0.0068 0.0000 0.0000 0.0000 0.0000 0.0159 -0.0191 0.0000 0.0000 0.0000 ( 52.23%) -0.7227* C 3 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 -0.9995 0.0175 0.0000 0.0000 0.0000 0.0000 0.0153 0.0196 0.0000 0.0000 0.0000 112. (0.00994) BD*( 1) C 2 - H 7 ( 35.17%) 0.5930* C 2 s( 31.78%)p 2.15( 68.19%)d 0.00( 0.03%) 0.0003 -0.5636 -0.0138 0.0005 0.0000 0.0000 -0.7228 0.0181 0.3988 -0.0072 0.0000 0.0000 0.0109 0.0129 0.0024 ( 64.83%) -0.8052* H 7 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0016 0.0000 0.0208 -0.0116 113. (0.00962) BD*( 1) C 3 - H 8 ( 35.74%) 0.5978* C 3 s( 33.44%)p 1.99( 66.52%)d 0.00( 0.04%) 0.0004 -0.5780 -0.0180 0.0017 0.0000 0.0000 -0.6665 0.0183 -0.4694 0.0193 0.0000 0.0000 -0.0164 0.0089 -0.0030 ( 64.26%) -0.8016* H 8 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0018 0.0000 0.0209 0.0128 114. (0.01982) 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 0.5294 -0.0335 -0.0013 0.0000 0.0000 -0.7417 -0.0277 0.4042 0.0563 0.0000 0.0000 -0.0252 -0.0247 -0.0070 ( 36.68%) -0.6057* N 12 s( 36.56%)p 1.73( 63.41%)d 0.00( 0.03%) -0.0001 0.6047 -0.0037 0.0006 0.0000 0.0000 0.7069 0.0132 -0.3659 0.0187 0.0000 0.0000 -0.0107 -0.0129 0.0007 115. (0.01344) BD*( 1) C 4 - C 5 ( 49.58%) 0.7041* C 4 s( 38.49%)p 1.60( 61.47%)d 0.00( 0.04%) -0.0001 0.6204 -0.0023 0.0030 0.0000 0.0000 -0.0142 -0.0331 -0.7832 -0.0046 0.0000 0.0000 -0.0053 0.0002 0.0193 ( 50.42%) -0.7101* C 5 s( 33.47%)p 1.99( 66.48%)d 0.00( 0.05%) 0.0000 0.5784 -0.0119 -0.0002 0.0000 0.0000 0.0009 -0.0320 0.8145 0.0194 0.0000 0.0000 0.0047 -0.0014 0.0215 116. (0.00962) BD*( 1) C 4 - H 10 ( 35.74%) 0.5978* C 4 s( 33.44%)p 1.99( 66.52%)d 0.00( 0.04%) -0.0004 0.5780 0.0180 -0.0017 0.0000 0.0000 -0.6665 0.0183 0.4694 -0.0193 0.0000 0.0000 -0.0164 -0.0089 0.0030 ( 64.26%) -0.8016* H 10 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0018 0.0000 0.0209 -0.0128 117. (0.01982) 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 0.5294 -0.0335 -0.0013 0.0000 0.0000 0.7417 0.0277 0.4042 0.0563 0.0000 0.0000 0.0252 -0.0247 -0.0070 ( 36.68%) -0.6057* N 12 s( 36.56%)p 1.73( 63.41%)d 0.00( 0.03%) -0.0001 0.6047 -0.0037 0.0006 0.0000 0.0000 -0.7069 -0.0132 -0.3659 0.0187 0.0000 0.0000 0.0107 -0.0129 0.0007 118. (0.51972) BD*( 2) C 4 - N 12 ( 71.45%) 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 0.9991 0.0132 0.0000 0.0000 0.0000 0.0000 0.0394 0.0102 0.0000 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 0.9999 0.0036 0.0000 0.0000 0.0000 0.0000 -0.0077 -0.0128 0.0000 0.0000 0.0000 119. (0.00994) BD*( 1) C 5 - H 11 ( 35.17%) 0.5930* C 5 s( 31.78%)p 2.15( 68.19%)d 0.00( 0.03%) -0.0003 0.5636 0.0138 -0.0005 0.0000 0.0000 -0.7228 0.0181 -0.3988 0.0072 0.0000 0.0000 0.0109 -0.0129 -0.0024 ( 64.83%) -0.8052* H 11 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0016 0.0000 0.0208 0.0116 120. (0.01425) BD*( 1) H 9 - N 12 ( 74.59%) 0.8637* H 9 s( 99.88%)p 0.00( 0.12%) 0.9994 -0.0064 0.0000 0.0000 -0.0342 ( 25.41%) -0.5041* N 12 s( 26.81%)p 2.73( 73.17%)d 0.00( 0.02%) -0.0002 0.5177 0.0066 -0.0013 0.0000 0.0000 0.0000 0.0000 0.8553 -0.0091 0.0000 0.0000 0.0000 -0.0034 0.0153 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 60.0 90.0 63.3 90.0 3.3 123.7 270.0 3.7 2. BD ( 1) C 1 - C 5 60.0 270.0 63.3 270.0 3.3 123.7 90.0 3.7 3. BD ( 2) C 1 - C 5 60.0 270.0 90.0 0.0 90.0 90.0 0.0 90.0 5. BD ( 1) C 2 - C 3 0.9 270.0 2.1 90.0 3.0 176.6 90.0 2.5 6. BD ( 2) C 2 - C 3 0.9 270.0 90.0 0.0 90.0 90.0 0.0 90.0 9. BD ( 1) C 3 - N 12 61.7 270.0 59.1 270.0 2.6 115.7 90.0 2.6 10. BD ( 1) C 4 - C 5 179.1 270.0 176.6 270.0 2.5 2.1 270.0 3.0 12. BD ( 1) C 4 - N 12 61.7 90.0 59.1 90.0 2.6 115.7 270.0 2.6 13. BD ( 2) C 4 - N 12 61.7 90.0 90.0 0.0 90.0 90.0 0.0 90.0 108. BD*( 2) C 1 - C 5 60.0 270.0 90.0 0.0 90.0 90.0 0.0 90.0 111. BD*( 2) C 2 - C 3 0.9 270.0 90.0 0.0 90.0 90.0 0.0 90.0 118. BD*( 2) C 4 - N 12 61.7 90.0 90.0 0.0 90.0 90.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 43. RY*( 2) C 3 1.67 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 0.042 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 1.67 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 0.042 2. BD ( 1) C 1 - C 5 /116. BD*( 1) C 4 - H 10 2.49 1.19 0.049 2. BD ( 1) C 1 - C 5 /119. BD*( 1) C 5 - H 11 1.21 1.21 0.034 3. BD ( 2) C 1 - C 5 / 36. RY*( 5) C 2 1.08 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 16.08 0.27 0.062 3. BD ( 2) C 1 - C 5 /118. BD*( 2) C 4 - N 12 47.07 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 1.07 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 0.81 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 / 26. RY*( 5) C 1 1.10 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 20.70 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 2.00 2.02 0.057 9. BD ( 1) C 3 - N 12 / 54. RY*( 3) C 4 0.97 1.51 0.034 9. BD ( 1) C 3 - N 12 /110. BD*( 1) C 2 - C 3 0.89 1.43 0.032 9. BD ( 1) C 3 - N 12 /112. BD*( 1) C 2 - H 7 1.46 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 1.07 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 0.81 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 20.54 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 0.87 1.09 0.027 14. BD ( 1) C 5 - H 11 /117. BD*( 1) C 4 - N 12 4.91 0.99 0.062 15. BD ( 1) H 9 - N 12 / 42. RY*( 1) C 3 1.25 1.85 0.043 15. BD ( 1) H 9 - N 12 / 52. RY*( 1) C 4 1.25 1.85 0.043 15. BD ( 1) H 9 - N 12 /110. BD*( 1) C 2 - C 3 2.95 1.26 0.054 15. BD ( 1) H 9 - N 12 /115. BD*( 1) C 4 - C 5 2.95 1.26 0.054 16. CR ( 1) C 1 / 33. RY*( 2) C 2 1.71 10.79 0.121 16. CR ( 1) C 1 / 63. RY*( 2) C 5 1.71 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 0.60 10.58 0.072 17. CR ( 1) C 2 / 23. RY*( 2) C 1 1.65 10.78 0.119 17. CR ( 1) C 2 / 42. RY*( 1) C 3 0.74 11.22 0.081 17. CR ( 1) C 2 / 43. RY*( 2) C 3 0.91 10.71 0.088 17. CR ( 1) C 2 / 76. RY*( 1) H 7 0.56 10.65 0.069 17. CR ( 1) C 2 /107. BD*( 1) C 1 - C 5 0.65 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 0.65 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 / 26. RY*( 5) C 1 1.50 0.82 0.089 108. BD*( 2) C 1 - C 5 / 66. RY*( 5) C 5 1.45 0.75 0.083 111. BD*( 2) C 2 - C 3 / 36. RY*( 5) C 2 1.46 0.77 0.087 111. BD*( 2) C 2 - C 3 / 46. RY*( 5) C 3 1.10 1.37 0.101 118. BD*( 2) C 4 - N 12 / 53. RY*( 2) C 4 3.76 1.25 0.120 118. BD*( 2) C 4 - N 12 / 66. RY*( 5) C 5 0.90 0.83 0.048 118. BD*( 2) C 4 - N 12 / 98. RY*( 3) N 12 0.88 1.95 0.072 118. BD*( 2) C 4 - N 12 / 99. RY*( 4) N 12 1.49 0.95 0.066 118. BD*( 2) C 4 - N 12 /108. BD*( 2) C 1 - C 5 50.31 0.08 0.090 118. BD*( 2) C 4 - N 12 /111. BD*( 2) C 2 - C 3 31.27 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 1.98250 -0.90369 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 1.98250 -0.90369 116(v),112(v),115(g),54(v) 106(g),119(g),33(v),32(v) 109(g) 3. BD ( 2) C 1 - C 5 1.54875 -0.44889 118(v),111(v),56(v),36(v) 4. BD ( 1) C 1 - H 6 1.98142 -0.71808 110(v),115(v),32(v),62(v) 106(g),107(g) 5. BD ( 1) C 2 - C 3 1.98297 -0.92650 120(v),109(v),106(g),23(v) 113(g),97(v),112(g),22(v) 114(g),96(v) 6. BD ( 2) C 2 - C 3 1.61444 -0.46666 108(v),118(v),99(v),111(g) 26(v) 7. BD ( 1) C 2 - H 7 1.97823 -0.71855 114(v),107(v),22(v),42(v) 106(g),110(g) 8. BD ( 1) C 3 - H 8 1.98153 -0.75114 117(v),106(v),32(v),110(g) 96(v) 9. BD ( 1) C 3 - N 12 1.98861 -1.06571 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 -0.92650 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 1.98153 -0.75114 114(v),107(v),62(v),115(g) 96(v) 12. BD ( 1) C 4 - N 12 1.98861 -1.06571 114(g),42(v),119(v),63(v) 113(v),43(v),115(g),120(g) 13. BD ( 2) C 4 - N 12 1.82445 -0.56814 111(v),108(v),44(v),66(v) 14. BD ( 1) C 5 - H 11 1.97823 -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 110(v),115(v),42(v),52(v) 16. CR ( 1) C 1 1.99914 -10.27404 33(v),63(v),110(v),115(v) 112(v),119(v),72(v) 17. CR ( 1) C 2 1.99913 -10.26485 23(v),43(v),42(v),113(v) 107(v),76(v),109(v),114(v) 18. CR ( 1) C 3 1.99918 -10.32329 33(v),117(v),120(v),106(v) 110(g),97(v),80(v),112(v) 19. CR ( 1) C 4 1.99918 -10.32329 63(v),114(v),120(v),107(v) 115(g),97(v),88(v),119(v) 20. CR ( 1) C 5 1.99913 -10.26485 23(v),54(v),52(v),116(v) 106(v),92(v),109(v),117(v) 21. CR ( 1) N 12 1.99937 -14.46215 43(v),54(v) 22. RY*( 1) C 1 0.00524 1.08096 23. RY*( 2) C 1 0.00270 0.51744 24. RY*( 3) C 1 0.00055 1.72717 25. RY*( 4) C 1 0.00015 0.92217 26. RY*( 5) C 1 0.00010 0.65454 27. RY*( 6) C 1 0.00010 2.20828 28. RY*( 7) C 1 0.00005 3.28305 29. RY*( 8) C 1 0.00000 1.45113 30. RY*( 9) C 1 0.00001 2.81900 31. RY*( 10) C 1 0.00001 2.12996 32. RY*( 1) C 2 0.00470 1.06701 33. RY*( 2) C 2 0.00237 0.51523 34. RY*( 3) C 2 0.00036 1.72403 35. RY*( 4) C 2 0.00023 1.06876 36. RY*( 5) C 2 0.00020 0.58784 37. RY*( 6) C 2 0.00007 2.11775 38. RY*( 7) C 2 0.00004 2.91513 39. RY*( 8) C 2 0.00001 2.17001 40. RY*( 9) C 2 0.00000 1.53581 41. RY*( 10) C 2 0.00001 3.14669 42. RY*( 1) C 3 0.00574 0.95551 43. RY*( 2) C 3 0.00270 0.44751 44. RY*( 3) C 3 0.00186 1.01591 45. RY*( 4) C 3 0.00044 0.92573 46. RY*( 5) C 3 0.00038 1.19237 47. RY*( 6) C 3 0.00020 2.04848 48. RY*( 7) C 3 0.00007 3.61290 49. RY*( 8) C 3 0.00001 2.35671 50. RY*( 9) C 3 0.00001 2.12332 51. RY*( 10) C 3 0.00000 1.57816 52. RY*( 1) C 4 0.00574 0.95551 53. RY*( 2) C 4 0.00295 1.00670 54. RY*( 3) C 4 0.00270 0.44751 55. RY*( 4) C 4 0.00044 0.92573 56. RY*( 5) C 4 0.00036 1.19602 57. RY*( 6) C 4 0.00020 2.04848 58. RY*( 7) C 4 0.00007 3.61290 59. RY*( 8) C 4 0.00001 2.35671 60. RY*( 9) C 4 0.00001 2.12332 61. RY*( 10) C 4 0.00000 1.57816 62. RY*( 1) C 5 0.00470 1.06701 63. RY*( 2) C 5 0.00237 0.51523 64. RY*( 3) C 5 0.00036 1.73031 65. RY*( 4) C 5 0.00023 1.06876 66. RY*( 5) C 5 0.00019 0.58172 67. RY*( 6) C 5 0.00007 2.11775 68. RY*( 7) C 5 0.00004 2.91513 69. RY*( 8) C 5 0.00001 2.31993 70. RY*( 9) C 5 0.00000 1.53581 71. RY*( 10) C 5 0.00001 2.99677 72. RY*( 1) H 6 0.00058 0.38828 73. RY*( 2) H 6 0.00006 2.04418 74. RY*( 3) H 6 0.00005 2.34659 75. RY*( 4) H 6 0.00001 2.83991 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 2.33960 79. RY*( 4) H 7 0.00001 2.83977 80. RY*( 1) H 8 0.00053 0.36216 81. RY*( 2) H 8 0.00008 2.02042 82. RY*( 3) H 8 0.00003 2.43347 83. RY*( 4) H 8 0.00001 2.70219 84. RY*( 1) H 9 0.00146 0.36030 85. RY*( 2) H 9 0.00027 2.02720 86. RY*( 3) H 9 0.00013 2.31340 87. RY*( 4) H 9 0.00001 2.81652 88. RY*( 1) H 10 0.00053 0.36216 89. RY*( 2) H 10 0.00008 2.02042 90. RY*( 3) H 10 0.00003 2.43347 91. RY*( 4) H 10 0.00001 2.70219 92. RY*( 1) H 11 0.00048 0.38900 93. RY*( 2) H 11 0.00008 2.04666 94. RY*( 3) H 11 0.00005 2.33960 95. RY*( 4) H 11 0.00001 2.83977 96. RY*( 1) N 12 0.00346 1.43271 97. RY*( 2) N 12 0.00148 1.01370 98. RY*( 3) N 12 0.00098 1.70257 99. RY*( 4) N 12 0.00061 0.70221 100. RY*( 5) N 12 0.00015 1.27936 101. RY*( 6) N 12 0.00012 2.14180 102. RY*( 7) N 12 0.00003 2.60803 103. RY*( 8) N 12 0.00001 2.17026 104. RY*( 9) N 12 0.00000 1.50479 105. RY*( 10) N 12 0.00000 3.22457 106. BD*( 1) C 1 - C 2 0.01389 0.36463 107. BD*( 1) C 1 - C 5 0.01389 0.36463 108. BD*( 2) C 1 - C 5 0.24957 -0.16852 111(v),118(v),26(g),66(g) 109. BD*( 1) C 1 - H 6 0.01064 0.31019 110. BD*( 1) C 2 - C 3 0.01344 0.36729 111. BD*( 2) C 2 - C 3 0.23351 -0.17792 108(v),118(v),36(g),46(g) 112. BD*( 1) C 2 - H 7 0.00994 0.30953 113. BD*( 1) C 3 - H 8 0.00962 0.28658 114. BD*( 1) C 3 - N 12 0.01982 0.26884 115. BD*( 1) C 4 - C 5 0.01344 0.36729 116. BD*( 1) C 4 - H 10 0.00962 0.28658 117. BD*( 1) C 4 - N 12 0.01982 0.26884 118. BD*( 2) C 4 - N 12 0.51972 -0.24684 108(v),111(v),53(g),99(g) 66(v),98(g) 119. BD*( 1) C 5 - H 11 0.00994 0.30953 120. BD*( 1) H 9 - N 12 0.01425 0.24489 ------------------------------- Total Lewis 40.77814 ( 97.0908%) Valence non-Lewis 1.16111 ( 2.7646%) Rydberg non-Lewis 0.06075 ( 0.1446%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 1.00000 1|1| IMPERIAL COLLEGE-CHWS-134|SP|RB3LYP|6-31G(d,p)|C5H6N1(1+)|JK1911| 19-Nov-2013|0||# b3lyp/6-31g(d,p) pop=nbo geom=connectivity||optNNBO|| 1,1|C,0,0.,0.,-1.41564182|C,0,0.,1.21178622,-0.71669836|C,0,0.,1.19014 475,0.66697275|C,0,0.,-1.19014475,0.66697275|C,0,0.,-1.21178622,-0.716 69836|H,0,0.,0.,-2.5008459|H,0,0.,2.16377246,-1.23413107|H,0,0.,2.0793 3761,1.28563609|H,0,0.,0.,2.32585346|H,0,0.,-2.07933761,1.28563609|H,0 ,0.,-2.16377246,-1.23413107|N,0,0.,0.,1.30893438||Version=EM64W-G09Rev D.01|State=1-A1|HF=-248.6680738|RMSD=2.593e-009|Dipole=0.,0.,0.7367949 |Quadrupole=-8.3074598,2.7546271,5.5528327,0.,0.,0.|PG=C02V [C2(H1C1N1 H1),SGV(C4H4)]||@ FOR THE NATURE OF THE CHEMICAL BOND IS THE PROBLEM AT THE HEART OF ALL CHEMISTRY. -- BRYCE CRAWFORD, JR., 1953 Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 19 17:19:31 2013.