Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9688. 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 17-May-2019 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\aab1817\Desktop\comp lab\project\AAB1817_NCAT_FREQ.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral= grid=ultrafine ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; --------------------------------------------------------- Optimisation and frequency analysis for N(CH3)4 + trial 1 --------------------------------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N 0. 0. 0. C 0. 0. 1.46995 H 0. 1.0088 1.82662 H -0.87365 -0.5044 1.82662 H 0.87365 -0.5044 1.82662 C 0. -1.38588 -0.48998 H -0.87365 -1.89029 -0.13332 H 0. -1.38588 -1.55998 H 0.87365 -1.89029 -0.13332 C -1.20021 0.69294 -0.48998 H -1.20021 1.70175 -0.13332 H -1.20021 0.69294 -1.55998 H -2.07386 0.18854 -0.13332 C 1.20021 0.69294 -0.48998 H 2.07386 0.18854 -0.13332 H 1.20021 0.69294 -1.55998 H 1.20021 1.70175 -0.13332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.47 estimate D2E/DX2 ! ! R2 R(1,6) 1.47 estimate D2E/DX2 ! ! R3 R(1,10) 1.47 estimate D2E/DX2 ! ! R4 R(1,14) 1.47 estimate D2E/DX2 ! ! R5 R(2,3) 1.07 estimate D2E/DX2 ! ! R6 R(2,4) 1.07 estimate D2E/DX2 ! ! R7 R(2,5) 1.07 estimate D2E/DX2 ! ! R8 R(6,7) 1.07 estimate D2E/DX2 ! ! R9 R(6,8) 1.07 estimate D2E/DX2 ! ! R10 R(6,9) 1.07 estimate D2E/DX2 ! ! R11 R(10,11) 1.07 estimate D2E/DX2 ! ! R12 R(10,12) 1.07 estimate D2E/DX2 ! ! R13 R(10,13) 1.07 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! R16 R(14,17) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,10) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,14) 109.4712 estimate D2E/DX2 ! ! A4 A(6,1,10) 109.4712 estimate D2E/DX2 ! ! A5 A(6,1,14) 109.4712 estimate D2E/DX2 ! ! A6 A(10,1,14) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,4) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,4) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,5) 109.4712 estimate D2E/DX2 ! ! A12 A(4,2,5) 109.4712 estimate D2E/DX2 ! ! A13 A(1,6,7) 109.4712 estimate D2E/DX2 ! ! A14 A(1,6,8) 109.4712 estimate D2E/DX2 ! ! A15 A(1,6,9) 109.4712 estimate D2E/DX2 ! ! A16 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A17 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A18 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A19 A(1,10,11) 109.4712 estimate D2E/DX2 ! ! A20 A(1,10,12) 109.4712 estimate D2E/DX2 ! ! A21 A(1,10,13) 109.4712 estimate D2E/DX2 ! ! A22 A(11,10,12) 109.4712 estimate D2E/DX2 ! ! A23 A(11,10,13) 109.4712 estimate D2E/DX2 ! ! A24 A(12,10,13) 109.4712 estimate D2E/DX2 ! ! A25 A(1,14,15) 109.4712 estimate D2E/DX2 ! ! A26 A(1,14,16) 109.4712 estimate D2E/DX2 ! ! A27 A(1,14,17) 109.4712 estimate D2E/DX2 ! ! A28 A(15,14,16) 109.4712 estimate D2E/DX2 ! ! A29 A(15,14,17) 109.4712 estimate D2E/DX2 ! ! A30 A(16,14,17) 109.4712 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(6,1,2,4) -60.0 estimate D2E/DX2 ! ! D3 D(6,1,2,5) 60.0 estimate D2E/DX2 ! ! D4 D(10,1,2,3) -60.0 estimate D2E/DX2 ! ! D5 D(10,1,2,4) 60.0 estimate D2E/DX2 ! ! D6 D(10,1,2,5) 180.0 estimate D2E/DX2 ! ! D7 D(14,1,2,3) 60.0 estimate D2E/DX2 ! ! D8 D(14,1,2,4) -180.0 estimate D2E/DX2 ! ! D9 D(14,1,2,5) -60.0 estimate D2E/DX2 ! ! D10 D(2,1,6,7) 60.0 estimate D2E/DX2 ! ! D11 D(2,1,6,8) 180.0 estimate D2E/DX2 ! ! D12 D(2,1,6,9) -60.0 estimate D2E/DX2 ! ! D13 D(10,1,6,7) -60.0 estimate D2E/DX2 ! ! D14 D(10,1,6,8) 60.0 estimate D2E/DX2 ! ! D15 D(10,1,6,9) -180.0 estimate D2E/DX2 ! ! D16 D(14,1,6,7) 180.0 estimate D2E/DX2 ! ! D17 D(14,1,6,8) -60.0 estimate D2E/DX2 ! ! D18 D(14,1,6,9) 60.0 estimate D2E/DX2 ! ! D19 D(2,1,10,11) 60.0 estimate D2E/DX2 ! ! D20 D(2,1,10,12) 180.0 estimate D2E/DX2 ! ! D21 D(2,1,10,13) -60.0 estimate D2E/DX2 ! ! D22 D(6,1,10,11) -180.0 estimate D2E/DX2 ! ! D23 D(6,1,10,12) -60.0 estimate D2E/DX2 ! ! D24 D(6,1,10,13) 60.0 estimate D2E/DX2 ! ! D25 D(14,1,10,11) -60.0 estimate D2E/DX2 ! ! D26 D(14,1,10,12) 60.0 estimate D2E/DX2 ! ! D27 D(14,1,10,13) 180.0 estimate D2E/DX2 ! ! D28 D(2,1,14,15) 60.0 estimate D2E/DX2 ! ! D29 D(2,1,14,16) 180.0 estimate D2E/DX2 ! ! D30 D(2,1,14,17) -60.0 estimate D2E/DX2 ! ! D31 D(6,1,14,15) -60.0 estimate D2E/DX2 ! ! D32 D(6,1,14,16) 60.0 estimate D2E/DX2 ! ! D33 D(6,1,14,17) 180.0 estimate D2E/DX2 ! ! D34 D(10,1,14,15) 180.0 estimate D2E/DX2 ! ! D35 D(10,1,14,16) -60.0 estimate D2E/DX2 ! ! D36 D(10,1,14,17) 60.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 92 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.469952 3 1 0 0.000000 1.008804 1.826618 4 1 0 -0.873650 -0.504402 1.826618 5 1 0 0.873650 -0.504402 1.826618 6 6 0 0.000000 -1.385884 -0.489984 7 1 0 -0.873650 -1.890286 -0.133318 8 1 0 0.000000 -1.385884 -1.559982 9 1 0 0.873650 -1.890286 -0.133318 10 6 0 -1.200211 0.692942 -0.489984 11 1 0 -1.200211 1.701746 -0.133318 12 1 0 -1.200211 0.692942 -1.559982 13 1 0 -2.073861 0.188540 -0.133318 14 6 0 1.200211 0.692942 -0.489984 15 1 0 2.073861 0.188540 -0.133318 16 1 0 1.200211 0.692942 -1.559982 17 1 0 1.200211 1.701746 -0.133318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.469952 0.000000 3 H 2.086677 1.069998 0.000000 4 H 2.086677 1.069998 1.747300 0.000000 5 H 2.086677 1.069998 1.747300 1.747300 0.000000 6 C 1.469952 2.400421 3.331842 2.628102 2.628102 7 H 2.086677 2.628102 3.606846 2.400422 2.969020 8 H 2.086677 3.331842 4.147721 3.606846 3.606846 9 H 2.086677 2.628102 3.606846 2.969020 2.400422 10 C 1.469952 2.400421 2.628102 2.628102 3.331842 11 H 2.086677 2.628102 2.400422 2.969020 3.606846 12 H 2.086677 3.331842 3.606846 3.606846 4.147721 13 H 2.086677 2.628102 2.969020 2.400422 3.606846 14 C 1.469952 2.400421 2.628102 3.331842 2.628102 15 H 2.086677 2.628102 2.969020 3.606846 2.400422 16 H 2.086677 3.331842 3.606846 4.147721 3.606846 17 H 2.086677 2.628102 2.400422 3.606846 2.969020 6 7 8 9 10 6 C 0.000000 7 H 1.069998 0.000000 8 H 1.069998 1.747300 0.000000 9 H 1.069998 1.747300 1.747300 0.000000 10 C 2.400421 2.628102 2.628102 3.331842 0.000000 11 H 3.331842 3.606846 3.606846 4.147721 1.069998 12 H 2.628102 2.969020 2.400422 3.606846 1.069998 13 H 2.628102 2.400422 2.969020 3.606846 1.069998 14 C 2.400421 3.331842 2.628102 2.628102 2.400421 15 H 2.628102 3.606846 2.969020 2.400422 3.331842 16 H 2.628102 3.606846 2.400422 2.969020 2.628102 17 H 3.331842 4.147721 3.606846 3.606846 2.628102 11 12 13 14 15 11 H 0.000000 12 H 1.747300 0.000000 13 H 1.747300 1.747300 0.000000 14 C 2.628102 2.628102 3.331842 0.000000 15 H 3.606846 3.606846 4.147721 1.069998 0.000000 16 H 2.969020 2.400422 3.606846 1.069998 1.747300 17 H 2.400422 2.969020 3.606846 1.069998 1.747300 16 17 16 H 0.000000 17 H 1.747300 0.000000 Stoichiometry C4H12N(1+) Framework group TD[O(N),4C3(C),6SGD(H2)] Deg. of freedom 3 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 6 0 0.848677 0.848677 0.848677 3 1 0 1.466441 1.466441 0.230914 4 1 0 0.230914 1.466441 1.466441 5 1 0 1.466441 0.230914 1.466441 6 6 0 -0.848677 -0.848677 0.848677 7 1 0 -1.466441 -0.230914 1.466441 8 1 0 -1.466441 -1.466441 0.230914 9 1 0 -0.230914 -1.466441 1.466441 10 6 0 -0.848677 0.848677 -0.848677 11 1 0 -0.230914 1.466441 -1.466441 12 1 0 -1.466441 0.230914 -1.466441 13 1 0 -1.466441 1.466441 -0.230914 14 6 0 0.848677 -0.848677 -0.848677 15 1 0 1.466441 -1.466441 -0.230914 16 1 0 0.230914 -1.466441 -1.466441 17 1 0 1.466441 -0.230914 -1.466441 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8477329 4.8477329 4.8477329 Standard basis: 6-31G(d,p) (6D, 7F) There are 36 symmetry adapted cartesian basis functions of A symmetry. There are 33 symmetry adapted cartesian basis functions of B1 symmetry. There are 33 symmetry adapted cartesian basis functions of B2 symmetry. There are 33 symmetry adapted cartesian basis functions of B3 symmetry. There are 36 symmetry adapted basis functions of A symmetry. There are 33 symmetry adapted basis functions of B1 symmetry. There are 33 symmetry adapted basis functions of B2 symmetry. There are 33 symmetry adapted basis functions of B3 symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 218.1428046164 Hartrees. NAtoms= 17 NActive= 17 NUniq= 3 SFac= 4.00D+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= 135 RedAO= T EigKep= 4.88D-03 NBF= 36 33 33 33 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 36 33 33 33 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=52778759. 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) = -214.174446803 A.U. after 12 cycles NFock= 12 Conv=0.97D-09 -V/T= 2.0073 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) Virtual (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (A1) (T2) (T2) (T2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.65022 -10.40823 -10.40823 -10.40823 -10.40821 Alpha occ. eigenvalues -- -1.22493 -0.94125 -0.94125 -0.94125 -0.81563 Alpha occ. eigenvalues -- -0.71397 -0.71397 -0.71397 -0.63076 -0.63076 Alpha occ. eigenvalues -- -0.58698 -0.58698 -0.58698 -0.58397 -0.58397 Alpha occ. eigenvalues -- -0.58397 Alpha virt. eigenvalues -- -0.12784 -0.06100 -0.06100 -0.06100 -0.05370 Alpha virt. eigenvalues -- -0.01825 -0.01825 -0.01825 -0.00772 -0.00772 Alpha virt. eigenvalues -- 0.00508 0.00508 0.00508 0.04654 0.04654 Alpha virt. eigenvalues -- 0.04654 0.29301 0.29301 0.29551 0.29551 Alpha virt. eigenvalues -- 0.29551 0.39336 0.44903 0.44903 0.44903 Alpha virt. eigenvalues -- 0.55884 0.55884 0.55884 0.62450 0.62450 Alpha virt. eigenvalues -- 0.62450 0.68383 0.68383 0.68383 0.71207 Alpha virt. eigenvalues -- 0.73304 0.73304 0.73304 0.73881 0.74024 Alpha virt. eigenvalues -- 0.74024 0.79368 0.79368 0.79368 1.03241 Alpha virt. eigenvalues -- 1.03241 1.30455 1.30455 1.30455 1.31208 Alpha virt. eigenvalues -- 1.31208 1.31208 1.61247 1.64396 1.64396 Alpha virt. eigenvalues -- 1.64952 1.64952 1.64952 1.72190 1.72190 Alpha virt. eigenvalues -- 1.72190 1.83189 1.83189 1.83189 1.84446 Alpha virt. eigenvalues -- 1.91144 1.91144 1.91144 1.92145 1.94382 Alpha virt. eigenvalues -- 1.94382 1.94382 1.96090 1.96090 2.10461 Alpha virt. eigenvalues -- 2.10461 2.10461 2.23797 2.23797 2.23797 Alpha virt. eigenvalues -- 2.44544 2.44544 2.45870 2.45870 2.45870 Alpha virt. eigenvalues -- 2.51566 2.51566 2.51566 2.52001 2.70555 Alpha virt. eigenvalues -- 2.70555 2.70555 2.77416 2.77416 2.82429 Alpha virt. eigenvalues -- 2.82429 2.82429 3.02068 3.08737 3.08737 Alpha virt. eigenvalues -- 3.08737 3.24131 3.24131 3.24131 3.27592 Alpha virt. eigenvalues -- 3.27592 3.27592 3.38651 3.38651 4.02702 Alpha virt. eigenvalues -- 4.34130 4.34675 4.34675 4.34675 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -14.65022 -10.40823 -10.40823 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0.00016 -0.00004 -0.00004 -0.00015 42 2S -0.00004 0.00208 0.00098 0.00098 0.00111 43 3PX 0.00004 0.00002 0.00008 -0.00003 0.00003 44 3PY 0.00002 -0.00010 -0.00007 -0.00007 -0.00002 45 3PZ 0.00004 0.00002 -0.00003 0.00008 0.00003 46 6 C 1S 0.00000 -0.49651 0.49651 -0.49651 0.49635 47 2S 0.00001 -0.02545 0.02545 -0.02545 0.02458 48 2PX 0.00017 -0.00023 0.00023 -0.00038 0.00026 49 2PY 0.00017 -0.00038 0.00023 -0.00023 0.00026 50 2PZ -0.00017 0.00023 -0.00038 0.00023 -0.00026 51 3S -0.00017 0.00902 -0.00902 0.00902 -0.00556 52 3PX -0.00004 -0.00001 0.00001 0.00171 0.00023 53 3PY -0.00004 0.00171 0.00001 -0.00001 0.00023 54 3PZ 0.00004 0.00001 0.00171 0.00001 -0.00023 55 4XX 0.00010 0.00441 -0.00441 0.00452 -0.00460 56 4YY 0.00010 0.00452 -0.00441 0.00441 -0.00460 57 4ZZ 0.00010 0.00441 -0.00452 0.00441 -0.00460 58 4XY 0.00009 0.00008 0.00007 0.00008 0.00003 59 4XZ -0.00009 0.00007 0.00008 -0.00008 -0.00003 60 4YZ -0.00009 -0.00008 0.00008 0.00007 -0.00003 61 7 H 1S -0.00003 -0.00016 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121 15 H 1S -0.00003 0.00004 -0.00016 -0.00004 -0.00015 122 2S -0.00004 -0.00098 -0.00208 0.00098 0.00111 123 3PX 0.00004 -0.00008 -0.00002 -0.00003 0.00003 124 3PY -0.00004 -0.00003 0.00002 -0.00008 -0.00003 125 3PZ -0.00002 -0.00007 -0.00010 0.00007 0.00002 126 16 H 1S -0.00003 0.00004 0.00004 0.00016 -0.00015 127 2S -0.00004 -0.00098 -0.00098 0.00208 0.00111 128 3PX 0.00002 0.00007 0.00007 -0.00010 -0.00002 129 3PY -0.00004 -0.00003 0.00008 -0.00002 -0.00003 130 3PZ -0.00004 0.00008 -0.00003 -0.00002 -0.00003 131 17 H 1S -0.00003 -0.00016 0.00004 -0.00004 -0.00015 132 2S -0.00004 -0.00208 -0.00098 0.00098 0.00111 133 3PX 0.00004 -0.00002 -0.00008 -0.00003 0.00003 134 3PY -0.00002 -0.00010 -0.00007 0.00007 0.00002 135 3PZ -0.00004 0.00002 -0.00003 -0.00008 -0.00003 6 7 8 9 10 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -1.22493 -0.94125 -0.94125 -0.94125 -0.81563 1 1 N 1S -0.18512 0.00000 0.00000 0.00000 -0.09965 2 2S 0.37988 0.00000 0.00000 0.00000 0.23283 3 2PX 0.00000 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-0.051618 3 H -0.029900 0.394207 0.498118 -0.023458 -0.023458 0.004623 4 H -0.029900 0.394207 -0.023458 0.498118 -0.023458 -0.003627 5 H -0.029900 0.394207 -0.023458 -0.023458 0.498118 -0.003627 6 C 0.253288 -0.051618 0.004623 -0.003627 -0.003627 4.926735 7 H -0.029900 -0.003627 0.000028 0.003419 -0.000496 0.394207 8 H -0.029900 0.004623 -0.000246 0.000028 0.000028 0.394207 9 H -0.029900 -0.003627 0.000028 -0.000496 0.003419 0.394207 10 C 0.253288 -0.051618 -0.003627 -0.003627 0.004623 -0.051618 11 H -0.029900 -0.003627 0.003419 -0.000496 0.000028 0.004623 12 H -0.029900 0.004623 0.000028 0.000028 -0.000246 -0.003627 13 H -0.029900 -0.003627 -0.000496 0.003419 0.000028 -0.003627 14 C 0.253288 -0.051618 -0.003627 0.004623 -0.003627 -0.051618 15 H -0.029900 -0.003627 -0.000496 0.000028 0.003419 -0.003627 16 H -0.029900 0.004623 0.000028 -0.000246 0.000028 -0.003627 17 H -0.029900 -0.003627 0.003419 0.000028 -0.000496 0.004623 7 8 9 10 11 12 1 N -0.029900 -0.029900 -0.029900 0.253288 -0.029900 -0.029900 2 C -0.003627 0.004623 -0.003627 -0.051618 -0.003627 0.004623 3 H 0.000028 -0.000246 0.000028 -0.003627 0.003419 0.000028 4 H 0.003419 0.000028 -0.000496 -0.003627 -0.000496 0.000028 5 H -0.000496 0.000028 0.003419 0.004623 0.000028 -0.000246 6 C 0.394207 0.394207 0.394207 -0.051618 0.004623 -0.003627 7 H 0.498118 -0.023458 -0.023458 -0.003627 0.000028 -0.000496 8 H -0.023458 0.498118 -0.023458 -0.003627 0.000028 0.003419 9 H -0.023458 -0.023458 0.498118 0.004623 -0.000246 0.000028 10 C -0.003627 -0.003627 0.004623 4.926735 0.394207 0.394207 11 H 0.000028 0.000028 -0.000246 0.394207 0.498118 -0.023458 12 H -0.000496 0.003419 0.000028 0.394207 -0.023458 0.498118 13 H 0.003419 -0.000496 0.000028 0.394207 -0.023458 -0.023458 14 C 0.004623 -0.003627 -0.003627 -0.051618 -0.003627 -0.003627 15 H 0.000028 -0.000496 0.003419 0.004623 0.000028 0.000028 16 H 0.000028 0.003419 -0.000496 -0.003627 -0.000496 0.003419 17 H -0.000246 0.000028 0.000028 -0.003627 0.003419 -0.000496 13 14 15 16 17 1 N -0.029900 0.253288 -0.029900 -0.029900 -0.029900 2 C -0.003627 -0.051618 -0.003627 0.004623 -0.003627 3 H -0.000496 -0.003627 -0.000496 0.000028 0.003419 4 H 0.003419 0.004623 0.000028 -0.000246 0.000028 5 H 0.000028 -0.003627 0.003419 0.000028 -0.000496 6 C -0.003627 -0.051618 -0.003627 -0.003627 0.004623 7 H 0.003419 0.004623 0.000028 0.000028 -0.000246 8 H -0.000496 -0.003627 -0.000496 0.003419 0.000028 9 H 0.000028 -0.003627 0.003419 -0.000496 0.000028 10 C 0.394207 -0.051618 0.004623 -0.003627 -0.003627 11 H -0.023458 -0.003627 0.000028 -0.000496 0.003419 12 H -0.023458 -0.003627 0.000028 0.003419 -0.000496 13 H 0.498118 0.004623 -0.000246 0.000028 0.000028 14 C 0.004623 4.926735 0.394207 0.394207 0.394207 15 H -0.000246 0.394207 0.498118 -0.023458 -0.023458 16 H 0.000028 0.394207 -0.023458 0.498118 -0.023458 17 H 0.000028 0.394207 -0.023458 -0.023458 0.498118 Mulliken charges: 1 1 N -0.377360 2 C -0.199896 3 H 0.181412 4 H 0.181412 5 H 0.181412 6 C -0.199896 7 H 0.181412 8 H 0.181412 9 H 0.181412 10 C -0.199896 11 H 0.181412 12 H 0.181412 13 H 0.181412 14 C -0.199896 15 H 0.181412 16 H 0.181412 17 H 0.181412 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.377360 2 C 0.344340 6 C 0.344340 10 C 0.344340 14 C 0.344340 Electronic spatial extent (au): = 429.6865 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.9623 YY= -25.9623 ZZ= -25.9623 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 1.0491 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -173.0326 YYYY= -173.0326 ZZZZ= -173.0326 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -51.7761 XXZZ= -51.7761 YYZZ= -51.7761 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.181428046164D+02 E-N=-9.219359201763D+02 KE= 2.126143070701D+02 Symmetry A KE= 8.630350882697D+01 Symmetry B1 KE= 4.210359941436D+01 Symmetry B2 KE= 4.210359941436D+01 Symmetry B3 KE= 4.210359941436D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.650220 21.957780 2 (T2)--O -10.408230 15.882123 3 (T2)--O -10.408230 15.882123 4 (T2)--O -10.408230 15.882123 5 (A1)--O -10.408212 15.878229 6 (A1)--O -1.224927 1.806021 7 (T2)--O -0.941246 1.451238 8 (T2)--O -0.941246 1.451238 9 (T2)--O -0.941246 1.451238 10 (A1)--O -0.815630 1.468251 11 (T2)--O -0.713971 1.239444 12 (T2)--O -0.713971 1.239444 13 (T2)--O -0.713971 1.239444 14 (E)--O -0.630758 1.020737 15 (E)--O -0.630758 1.020737 16 (T2)--O -0.586985 1.331589 17 (T2)--O -0.586985 1.331589 18 (T2)--O -0.586985 1.331589 19 (T1)--O -0.583974 1.147406 20 (T1)--O -0.583974 1.147406 21 (T1)--O -0.583974 1.147406 22 (A1)--V -0.127836 1.028449 23 (T2)--V -0.061003 1.130734 24 (T2)--V -0.061003 1.130734 25 (T2)--V -0.061003 1.130734 26 (A1)--V -0.053703 1.861453 27 (T2)--V -0.018249 1.385494 28 (T2)--V -0.018249 1.385494 29 (T2)--V -0.018249 1.385494 30 (E)--V -0.007724 0.927125 31 (E)--V -0.007724 0.927125 32 (T2)--V 0.005085 1.305098 33 (T2)--V 0.005085 1.305098 34 (T2)--V 0.005085 1.305098 35 (T1)--V 0.046538 1.073055 36 (T1)--V 0.046538 1.073055 37 (T1)--V 0.046538 1.073055 38 (E)--V 0.293012 1.592931 39 (E)--V 0.293012 1.592931 40 (T2)--V 0.295515 1.929232 41 (T2)--V 0.295515 1.929232 42 (T2)--V 0.295515 1.929232 43 (A1)--V 0.393365 2.756135 44 (T2)--V 0.449031 1.760573 45 (T2)--V 0.449031 1.760573 46 (T2)--V 0.449031 1.760573 47 (T2)--V 0.558842 2.766791 48 (T2)--V 0.558842 2.766791 49 (T2)--V 0.558842 2.766791 50 (T1)--V 0.624503 2.162471 51 (T1)--V 0.624503 2.162471 52 (T1)--V 0.624503 2.162471 53 (T1)--V 0.683833 2.068125 54 (T1)--V 0.683833 2.068125 55 (T1)--V 0.683833 2.068125 56 (A1)--V 0.712072 2.511746 57 (T2)--V 0.733039 2.547426 58 (T2)--V 0.733039 2.547426 59 (T2)--V 0.733039 2.547426 60 (A1)--V 0.738811 2.053786 61 (E)--V 0.740239 2.398548 62 (E)--V 0.740239 2.398548 63 (T2)--V 0.793682 2.564229 64 (T2)--V 0.793682 2.564229 65 (T2)--V 0.793682 2.564229 66 (E)--V 1.032408 2.407536 67 (E)--V 1.032408 2.407536 68 (T2)--V 1.304549 2.512731 69 (T2)--V 1.304549 2.512731 70 (T2)--V 1.304549 2.512731 71 (T1)--V 1.312081 2.579529 72 (T1)--V 1.312081 2.579529 73 (T1)--V 1.312081 2.579529 74 (A1)--V 1.612473 3.235295 75 (E)--V 1.643962 2.975749 76 (E)--V 1.643962 2.975749 77 (T2)--V 1.649519 3.035131 78 (T2)--V 1.649519 3.035131 79 (T2)--V 1.649519 3.035131 80 (T2)--V 1.721897 3.506104 81 (T2)--V 1.721897 3.506104 82 (T2)--V 1.721897 3.506104 83 (T1)--V 1.831894 2.891824 84 (T1)--V 1.831894 2.891824 85 (T1)--V 1.831894 2.891824 86 (A2)--V 1.844457 2.851874 87 (T2)--V 1.911444 3.312177 88 (T2)--V 1.911444 3.312177 89 (T2)--V 1.911444 3.312177 90 (A1)--V 1.921449 3.847952 91 (T1)--V 1.943817 3.254255 92 (T1)--V 1.943817 3.254255 93 (T1)--V 1.943817 3.254255 94 (E)--V 1.960904 3.174262 95 (E)--V 1.960904 3.174262 96 (T2)--V 2.104605 3.534312 97 (T2)--V 2.104605 3.534312 98 (T2)--V 2.104605 3.534312 99 (T1)--V 2.237973 3.388783 100 (T1)--V 2.237973 3.388783 101 (T1)--V 2.237973 3.388783 102 (E)--V 2.445445 3.744188 103 (E)--V 2.445445 3.744188 104 (T2)--V 2.458698 3.714438 105 (T2)--V 2.458698 3.714438 106 (T2)--V 2.458698 3.714438 107 (T2)--V 2.515662 3.765513 108 (T2)--V 2.515662 3.765513 109 (T2)--V 2.515662 3.765513 110 (A1)--V 2.520008 3.645090 111 (T1)--V 2.705547 3.840548 112 (T1)--V 2.705547 3.840548 113 (T1)--V 2.705547 3.840548 114 (E)--V 2.774158 4.121009 115 (E)--V 2.774158 4.121009 116 (T2)--V 2.824287 4.312378 117 (T2)--V 2.824287 4.312378 118 (T2)--V 2.824287 4.312378 119 (A1)--V 3.020680 4.973105 120 (T2)--V 3.087370 5.074329 121 (T2)--V 3.087370 5.074329 122 (T2)--V 3.087370 5.074329 123 (T1)--V 3.241307 5.175917 124 (T1)--V 3.241307 5.175917 125 (T1)--V 3.241307 5.175917 126 (T2)--V 3.275916 5.231460 127 (T2)--V 3.275916 5.231460 128 (T2)--V 3.275916 5.231460 129 (E)--V 3.386507 5.272082 130 (E)--V 3.386507 5.272082 131 (A1)--V 4.027015 10.763217 132 (A1)--V 4.341304 10.085852 133 (T2)--V 4.346750 10.142471 134 (T2)--V 4.346750 10.142471 135 (T2)--V 4.346750 10.142471 Total kinetic energy from orbitals= 2.126143070701D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Optimisation and frequency analysis for N(CH3)4 + trial 1 Storage needed: 55694 in NPA, 73609 in NBO ( 805304753 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99947 -14.47040 2 N 1 S Val( 2S) 1.21928 -0.80677 3 N 1 S Ryd( 3S) 0.00043 1.60307 4 N 1 S Ryd( 4S) 0.00000 3.89528 5 N 1 px Val( 2p) 1.35184 -0.50756 6 N 1 px Ryd( 3p) 0.00030 0.76806 7 N 1 py Val( 2p) 1.35184 -0.50756 8 N 1 py Ryd( 3p) 0.00030 0.76806 9 N 1 pz Val( 2p) 1.35184 -0.50756 10 N 1 pz Ryd( 3p) 0.00030 0.76806 11 N 1 dxy Ryd( 3d) 0.00106 2.19500 12 N 1 dxz Ryd( 3d) 0.00106 2.19500 13 N 1 dyz Ryd( 3d) 0.00106 2.19500 14 N 1 dx2y2 Ryd( 3d) 0.00080 1.74549 15 N 1 dz2 Ryd( 3d) 0.00080 1.74549 16 C 2 S Cor( 1S) 1.99945 -10.27834 17 C 2 S Val( 2S) 1.09035 -0.45534 18 C 2 S Ryd( 3S) 0.00136 1.11818 19 C 2 S Ryd( 4S) 0.00002 4.15506 20 C 2 px Val( 2p) 1.12470 -0.28452 21 C 2 px Ryd( 3p) 0.00342 0.48146 22 C 2 py Val( 2p) 1.12470 -0.28452 23 C 2 py Ryd( 3p) 0.00342 0.48146 24 C 2 pz Val( 2p) 1.12470 -0.28452 25 C 2 pz Ryd( 3p) 0.00342 0.48146 26 C 2 dxy Ryd( 3d) 0.00115 2.29994 27 C 2 dxz Ryd( 3d) 0.00115 2.29994 28 C 2 dyz Ryd( 3d) 0.00115 2.29994 29 C 2 dx2y2 Ryd( 3d) 0.00019 1.88675 30 C 2 dz2 Ryd( 3d) 0.00019 1.88675 31 H 3 S Val( 1S) 0.73250 -0.07932 32 H 3 S Ryd( 2S) 0.00053 0.46683 33 H 3 px Ryd( 2p) 0.00019 2.40534 34 H 3 py Ryd( 2p) 0.00019 2.40534 35 H 3 pz Ryd( 2p) 0.00011 2.37540 36 H 4 S Val( 1S) 0.73250 -0.07932 37 H 4 S Ryd( 2S) 0.00053 0.46683 38 H 4 px Ryd( 2p) 0.00011 2.37540 39 H 4 py Ryd( 2p) 0.00019 2.40534 40 H 4 pz Ryd( 2p) 0.00019 2.40534 41 H 5 S Val( 1S) 0.73250 -0.07932 42 H 5 S Ryd( 2S) 0.00053 0.46683 43 H 5 px Ryd( 2p) 0.00019 2.40534 44 H 5 py Ryd( 2p) 0.00011 2.37540 45 H 5 pz Ryd( 2p) 0.00019 2.40534 46 C 6 S Cor( 1S) 1.99945 -10.27834 47 C 6 S Val( 2S) 1.09035 -0.45534 48 C 6 S Ryd( 3S) 0.00136 1.11818 49 C 6 S Ryd( 4S) 0.00002 4.15506 50 C 6 px Val( 2p) 1.12470 -0.28452 51 C 6 px Ryd( 3p) 0.00342 0.48146 52 C 6 py Val( 2p) 1.12470 -0.28452 53 C 6 py Ryd( 3p) 0.00342 0.48146 54 C 6 pz Val( 2p) 1.12470 -0.28452 55 C 6 pz Ryd( 3p) 0.00342 0.48146 56 C 6 dxy Ryd( 3d) 0.00115 2.29994 57 C 6 dxz Ryd( 3d) 0.00115 2.29994 58 C 6 dyz Ryd( 3d) 0.00115 2.29994 59 C 6 dx2y2 Ryd( 3d) 0.00019 1.88675 60 C 6 dz2 Ryd( 3d) 0.00019 1.88675 61 H 7 S Val( 1S) 0.73250 -0.07932 62 H 7 S Ryd( 2S) 0.00053 0.46683 63 H 7 px Ryd( 2p) 0.00019 2.40534 64 H 7 py Ryd( 2p) 0.00011 2.37540 65 H 7 pz Ryd( 2p) 0.00019 2.40534 66 H 8 S Val( 1S) 0.73250 -0.07932 67 H 8 S Ryd( 2S) 0.00053 0.46683 68 H 8 px Ryd( 2p) 0.00019 2.40534 69 H 8 py Ryd( 2p) 0.00019 2.40534 70 H 8 pz Ryd( 2p) 0.00011 2.37540 71 H 9 S Val( 1S) 0.73250 -0.07932 72 H 9 S Ryd( 2S) 0.00053 0.46683 73 H 9 px Ryd( 2p) 0.00011 2.37540 74 H 9 py Ryd( 2p) 0.00019 2.40534 75 H 9 pz Ryd( 2p) 0.00019 2.40534 76 C 10 S Cor( 1S) 1.99945 -10.27834 77 C 10 S Val( 2S) 1.09035 -0.45534 78 C 10 S Ryd( 3S) 0.00136 1.11818 79 C 10 S Ryd( 4S) 0.00002 4.15506 80 C 10 px Val( 2p) 1.12470 -0.28452 81 C 10 px Ryd( 3p) 0.00342 0.48146 82 C 10 py Val( 2p) 1.12470 -0.28452 83 C 10 py Ryd( 3p) 0.00342 0.48146 84 C 10 pz Val( 2p) 1.12470 -0.28452 85 C 10 pz Ryd( 3p) 0.00342 0.48146 86 C 10 dxy Ryd( 3d) 0.00115 2.29994 87 C 10 dxz Ryd( 3d) 0.00115 2.29994 88 C 10 dyz Ryd( 3d) 0.00115 2.29994 89 C 10 dx2y2 Ryd( 3d) 0.00019 1.88675 90 C 10 dz2 Ryd( 3d) 0.00019 1.88675 91 H 11 S Val( 1S) 0.73250 -0.07932 92 H 11 S Ryd( 2S) 0.00053 0.46683 93 H 11 px Ryd( 2p) 0.00011 2.37540 94 H 11 py Ryd( 2p) 0.00019 2.40534 95 H 11 pz Ryd( 2p) 0.00019 2.40534 96 H 12 S Val( 1S) 0.73250 -0.07932 97 H 12 S Ryd( 2S) 0.00053 0.46683 98 H 12 px Ryd( 2p) 0.00019 2.40534 99 H 12 py Ryd( 2p) 0.00011 2.37540 100 H 12 pz Ryd( 2p) 0.00019 2.40534 101 H 13 S Val( 1S) 0.73250 -0.07932 102 H 13 S Ryd( 2S) 0.00053 0.46683 103 H 13 px Ryd( 2p) 0.00019 2.40534 104 H 13 py Ryd( 2p) 0.00019 2.40534 105 H 13 pz Ryd( 2p) 0.00011 2.37540 106 C 14 S Cor( 1S) 1.99945 -10.27834 107 C 14 S Val( 2S) 1.09035 -0.45534 108 C 14 S Ryd( 3S) 0.00136 1.11818 109 C 14 S Ryd( 4S) 0.00002 4.15506 110 C 14 px Val( 2p) 1.12470 -0.28452 111 C 14 px Ryd( 3p) 0.00342 0.48146 112 C 14 py Val( 2p) 1.12470 -0.28452 113 C 14 py Ryd( 3p) 0.00342 0.48146 114 C 14 pz Val( 2p) 1.12470 -0.28452 115 C 14 pz Ryd( 3p) 0.00342 0.48146 116 C 14 dxy Ryd( 3d) 0.00115 2.29994 117 C 14 dxz Ryd( 3d) 0.00115 2.29994 118 C 14 dyz Ryd( 3d) 0.00115 2.29994 119 C 14 dx2y2 Ryd( 3d) 0.00019 1.88675 120 C 14 dz2 Ryd( 3d) 0.00019 1.88675 121 H 15 S Val( 1S) 0.73250 -0.07932 122 H 15 S Ryd( 2S) 0.00053 0.46683 123 H 15 px Ryd( 2p) 0.00019 2.40534 124 H 15 py Ryd( 2p) 0.00019 2.40534 125 H 15 pz Ryd( 2p) 0.00011 2.37540 126 H 16 S Val( 1S) 0.73250 -0.07932 127 H 16 S Ryd( 2S) 0.00053 0.46683 128 H 16 px Ryd( 2p) 0.00011 2.37540 129 H 16 py Ryd( 2p) 0.00019 2.40534 130 H 16 pz Ryd( 2p) 0.00019 2.40534 131 H 17 S Val( 1S) 0.73250 -0.07932 132 H 17 S Ryd( 2S) 0.00053 0.46683 133 H 17 px Ryd( 2p) 0.00019 2.40534 134 H 17 py Ryd( 2p) 0.00011 2.37540 135 H 17 pz Ryd( 2p) 0.00019 2.40534 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.28036 1.99947 5.27479 0.00611 7.28036 C 2 -0.47934 1.99945 4.46445 0.01544 6.47934 H 3 0.26648 0.00000 0.73250 0.00103 0.73352 H 4 0.26648 0.00000 0.73250 0.00103 0.73352 H 5 0.26648 0.00000 0.73250 0.00103 0.73352 C 6 -0.47934 1.99945 4.46445 0.01544 6.47934 H 7 0.26648 0.00000 0.73250 0.00103 0.73352 H 8 0.26648 0.00000 0.73250 0.00103 0.73352 H 9 0.26648 0.00000 0.73250 0.00103 0.73352 C 10 -0.47934 1.99945 4.46445 0.01544 6.47934 H 11 0.26648 0.00000 0.73250 0.00103 0.73352 H 12 0.26648 0.00000 0.73250 0.00103 0.73352 H 13 0.26648 0.00000 0.73250 0.00103 0.73352 C 14 -0.47934 1.99945 4.46445 0.01544 6.47934 H 15 0.26648 0.00000 0.73250 0.00103 0.73352 H 16 0.26648 0.00000 0.73250 0.00103 0.73352 H 17 0.26648 0.00000 0.73250 0.00103 0.73352 ======================================================================= * Total * 1.00000 9.99728 31.92253 0.08019 42.00000 Natural Population -------------------------------------------------------- Core 9.99728 ( 99.9728% of 10) Valence 31.92253 ( 99.7579% of 32) Natural Minimal Basis 41.91981 ( 99.8091% of 42) Natural Rydberg Basis 0.08019 ( 0.1909% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.22)2p( 4.06) C 2 [core]2S( 1.09)2p( 3.37)3p( 0.01) H 3 1S( 0.73) H 4 1S( 0.73) H 5 1S( 0.73) C 6 [core]2S( 1.09)2p( 3.37)3p( 0.01) H 7 1S( 0.73) H 8 1S( 0.73) H 9 1S( 0.73) C 10 [core]2S( 1.09)2p( 3.37)3p( 0.01) H 11 1S( 0.73) H 12 1S( 0.73) H 13 1S( 0.73) C 14 [core]2S( 1.09)2p( 3.37)3p( 0.01) H 15 1S( 0.73) H 16 1S( 0.73) H 17 1S( 0.73) 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 41.80927 0.19073 5 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99726 ( 99.973% of 10) Valence Lewis 31.81201 ( 99.413% of 32) ================== ============================ Total Lewis 41.80927 ( 99.546% of 42) ----------------------------------------------------- Valence non-Lewis 0.14405 ( 0.343% of 42) Rydberg non-Lewis 0.04668 ( 0.111% of 42) ================== ============================ Total non-Lewis 0.19073 ( 0.454% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98193) BD ( 1) N 1 - C 2 ( 66.21%) 0.8137* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0005 0.0000 0.4999 0.0001 0.4999 0.0001 0.4999 0.0001 0.0098 0.0098 0.0098 0.0000 0.0000 ( 33.79%) 0.5813* C 2 s( 21.62%)p 3.62( 78.23%)d 0.01( 0.16%) 0.0003 0.4643 -0.0232 0.0035 -0.5101 -0.0231 -0.5101 -0.0231 -0.5101 -0.0231 0.0231 0.0231 0.0231 0.0000 0.0000 2. (1.98193) BD ( 1) N 1 - C 6 ( 66.21%) 0.8137* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0005 0.0000 0.4999 0.0001 0.4999 0.0001 -0.4999 -0.0001 -0.0098 0.0098 0.0098 0.0000 0.0000 ( 33.79%) 0.5813* C 6 s( 21.62%)p 3.62( 78.23%)d 0.01( 0.16%) -0.0003 -0.4643 0.0232 -0.0035 -0.5101 -0.0231 -0.5101 -0.0231 0.5101 0.0231 -0.0231 0.0231 0.0231 0.0000 0.0000 3. (1.98193) BD ( 1) N 1 - C 10 ( 66.21%) 0.8137* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0005 0.0000 0.4999 0.0001 -0.4999 -0.0001 0.4999 0.0001 0.0098 -0.0098 0.0098 0.0000 0.0000 ( 33.79%) 0.5813* C 10 s( 21.62%)p 3.62( 78.23%)d 0.01( 0.16%) -0.0003 -0.4643 0.0232 -0.0035 -0.5101 -0.0231 0.5101 0.0231 -0.5101 -0.0231 0.0231 -0.0231 0.0231 0.0000 0.0000 4. (1.98193) BD ( 1) N 1 - C 14 ( 66.21%) 0.8137* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0005 0.0000 0.4999 0.0001 -0.4999 -0.0001 -0.4999 -0.0001 -0.0098 -0.0098 0.0098 0.0000 0.0000 ( 33.79%) 0.5813* C 14 s( 21.62%)p 3.62( 78.23%)d 0.01( 0.16%) 0.0003 0.4643 -0.0232 0.0035 -0.5101 -0.0231 0.5101 0.0231 0.5101 0.0231 -0.0231 -0.0231 0.0231 0.0000 0.0000 5. (1.99036) BD ( 1) C 2 - H 3 ( 63.35%) 0.7959* C 2 s( 26.14%)p 2.82( 73.81%)d 0.00( 0.05%) 0.0000 0.5112 0.0031 -0.0006 0.4874 0.0070 0.4874 0.0070 -0.5121 0.0259 0.0103 -0.0139 -0.0139 0.0000 0.0042 ( 36.65%) 0.6054* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0147 -0.0147 0.0093 6. (1.99036) BD ( 1) C 2 - H 4 ( 63.35%) 0.7959* C 2 s( 26.14%)p 2.82( 73.81%)d 0.00( 0.05%) 0.0000 0.5112 0.0031 -0.0006 -0.5121 0.0259 0.4874 0.0070 0.4874 0.0070 -0.0139 -0.0139 0.0103 0.0036 -0.0021 ( 36.65%) 0.6054* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0093 -0.0147 -0.0147 7. (1.99036) BD ( 1) C 2 - H 5 ( 63.35%) 0.7959* C 2 s( 26.14%)p 2.82( 73.81%)d 0.00( 0.05%) 0.0000 0.5112 0.0031 -0.0006 0.4874 0.0070 -0.5121 0.0259 0.4874 0.0070 -0.0139 0.0103 -0.0139 -0.0036 -0.0021 ( 36.65%) 0.6054* H 5 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0147 0.0093 -0.0147 8. (1.99036) BD ( 1) C 6 - H 7 ( 63.35%) 0.7959* C 6 s( 26.14%)p 2.82( 73.81%)d 0.00( 0.05%) 0.0000 -0.5112 -0.0031 0.0006 0.4874 0.0070 -0.5121 0.0259 -0.4874 -0.0070 0.0139 0.0103 -0.0139 0.0036 0.0021 ( 36.65%) 0.6054* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0147 0.0093 0.0147 9. (1.99036) BD ( 1) C 6 - H 8 ( 63.35%) 0.7959* C 6 s( 26.14%)p 2.82( 73.81%)d 0.00( 0.05%) 0.0000 -0.5112 -0.0031 0.0006 0.4874 0.0070 0.4874 0.0070 0.5121 -0.0259 -0.0103 -0.0139 -0.0139 0.0000 -0.0042 ( 36.65%) 0.6054* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0147 -0.0147 -0.0093 10. (1.99036) BD ( 1) C 6 - H 9 ( 63.35%) 0.7959* C 6 s( 26.14%)p 2.82( 73.81%)d 0.00( 0.05%) 0.0000 -0.5112 -0.0031 0.0006 -0.5121 0.0259 0.4874 0.0070 -0.4874 -0.0070 0.0139 -0.0139 0.0103 -0.0036 0.0021 ( 36.65%) 0.6054* H 9 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0093 -0.0147 0.0147 11. (1.99036) BD ( 1) C 10 - H 11 ( 63.35%) 0.7959* C 10 s( 26.14%)p 2.82( 73.81%)d 0.00( 0.05%) 0.0000 0.5112 0.0031 -0.0006 0.5121 -0.0259 0.4874 0.0070 -0.4874 -0.0070 0.0139 -0.0139 -0.0103 0.0036 -0.0021 ( 36.65%) 0.6054* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0093 -0.0147 0.0147 12. (1.99036) BD ( 1) C 10 - H 12 ( 63.35%) 0.7959* C 10 s( 26.14%)p 2.82( 73.81%)d 0.00( 0.05%) 0.0000 -0.5112 -0.0031 0.0006 0.4874 0.0070 0.5121 -0.0259 0.4874 0.0070 -0.0139 -0.0103 -0.0139 0.0036 0.0021 ( 36.65%) 0.6054* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0147 -0.0093 -0.0147 13. (1.99036) BD ( 1) C 10 - H 13 ( 63.35%) 0.7959* C 10 s( 26.14%)p 2.82( 73.81%)d 0.00( 0.05%) 0.0000 -0.5112 -0.0031 0.0006 0.4874 0.0070 -0.4874 -0.0070 -0.5121 0.0259 0.0103 0.0139 -0.0139 0.0000 -0.0042 ( 36.65%) 0.6054* H 13 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0147 0.0147 0.0093 14. (1.99036) BD ( 1) C 14 - H 15 ( 63.35%) 0.7959* C 14 s( 26.14%)p 2.82( 73.81%)d 0.00( 0.05%) 0.0000 0.5112 0.0031 -0.0006 0.4874 0.0070 -0.4874 -0.0070 0.5121 -0.0259 -0.0103 0.0139 -0.0139 0.0000 0.0042 ( 36.65%) 0.6054* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0147 0.0147 -0.0093 15. (1.99036) BD ( 1) C 14 - H 16 ( 63.35%) 0.7959* C 14 s( 26.14%)p 2.82( 73.81%)d 0.00( 0.05%) 0.0000 -0.5112 -0.0031 0.0006 0.5121 -0.0259 0.4874 0.0070 0.4874 0.0070 -0.0139 -0.0139 -0.0103 -0.0036 0.0021 ( 36.65%) 0.6054* H 16 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0093 -0.0147 -0.0147 16. (1.99036) BD ( 1) C 14 - H 17 ( 63.35%) 0.7959* C 14 s( 26.14%)p 2.82( 73.81%)d 0.00( 0.05%) 0.0000 0.5112 0.0031 -0.0006 0.4874 0.0070 0.5121 -0.0259 -0.4874 -0.0070 0.0139 -0.0103 -0.0139 -0.0036 -0.0021 ( 36.65%) 0.6054* H 17 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0147 -0.0093 0.0147 17. (1.99947) CR ( 1) N 1 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99945) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99945) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99945) CR ( 1) C 10 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99945) CR ( 1) C 14 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00080) RY*( 1) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 23. (0.00080) RY*( 2) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 24. (0.00061) RY*( 3) N 1 s( 0.00%)p 1.00( 0.42%)d99.99( 99.58%) 0.0000 0.0000 0.0000 0.0000 -0.0196 -0.0614 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9979 0.0000 0.0000 25. (0.00061) RY*( 4) N 1 s( 0.00%)p 1.00( 0.42%)d99.99( 99.58%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0196 -0.0614 0.9979 0.0000 0.0000 0.0000 0.0000 26. (0.00061) RY*( 5) N 1 s( 0.00%)p 1.00( 0.42%)d99.99( 99.58%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0196 -0.0614 0.0000 0.0000 0.0000 0.9979 0.0000 0.0000 0.0000 27. (0.00043) RY*( 6) N 1 s(100.00%) 0.0000 0.0010 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. (0.00030) RY*( 7) N 1 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0014 0.9981 0.0614 0.0000 0.0000 0.0000 0.0000 29. (0.00030) RY*( 8) N 1 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 -0.0014 0.9981 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0614 0.0000 0.0000 30. (0.00030) RY*( 9) N 1 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0014 0.9981 0.0000 0.0000 0.0000 0.0614 0.0000 0.0000 0.0000 31. (0.00000) RY*(10) N 1 s(100.00%) 32. (0.00333) RY*( 1) C 2 s( 0.00%)p 1.00( 89.50%)d 0.12( 10.50%) 0.0000 0.0000 0.0000 0.0000 -0.0164 -0.6746 0.0161 0.6628 0.0003 0.0117 0.0031 0.1775 -0.1806 0.2020 -0.0031 33. (0.00333) RY*( 2) C 2 s( 0.00%)p 1.00( 89.50%)d 0.12( 10.50%) 0.0000 0.0000 0.0000 0.0000 -0.0092 -0.3759 -0.0097 -0.3962 0.0188 0.7721 0.2067 -0.1061 -0.1006 -0.0031 -0.2020 34. (0.00151) RY*( 3) C 2 s( 62.22%)p 0.58( 36.01%)d 0.03( 1.76%) 0.0000 -0.0057 0.7887 0.0150 -0.0258 0.3455 -0.0258 0.3455 -0.0258 0.3455 0.0766 0.0766 0.0766 0.0000 0.0000 35. (0.00029) RY*( 4) C 2 s( 35.43%)p 1.72( 60.84%)d 0.11( 3.73%) 0.0000 0.0157 0.5570 0.2093 0.0222 -0.4498 0.0222 -0.4498 0.0222 -0.4498 0.1115 0.1115 0.1115 0.0000 0.0000 36. (0.00002) RY*( 5) C 2 s( 2.20%)p 2.15( 4.72%)d42.35( 93.09%) 37. (0.00002) RY*( 6) C 2 s( 2.35%)p 1.95( 4.59%)d39.61( 93.06%) 38. (0.00002) RY*( 7) C 2 s( 2.29%)p 2.04( 4.66%)d40.66( 93.05%) 39. (0.00001) RY*( 8) C 2 s( 0.00%)p 1.00( 3.81%)d25.27( 96.19%) 40. (0.00001) RY*( 9) C 2 s( 0.00%)p 1.00( 3.81%)d25.26( 96.19%) 41. (0.00000) RY*(10) C 2 s( 95.49%)p 0.03( 2.89%)d 0.02( 1.63%) 42. (0.00054) RY*( 1) H 3 s( 99.70%)p 0.00( 0.30%) 0.0006 0.9985 0.0379 0.0379 -0.0117 43. (0.00006) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 44. (0.00004) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 45. (0.00000) RY*( 4) H 3 s( 0.35%)p99.99( 99.65%) 46. (0.00054) RY*( 1) H 4 s( 99.70%)p 0.00( 0.30%) 0.0006 0.9985 -0.0117 0.0379 0.0379 47. (0.00006) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 48. (0.00004) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 49. (0.00000) RY*( 4) H 4 s( 0.35%)p99.99( 99.65%) 50. (0.00054) RY*( 1) H 5 s( 99.70%)p 0.00( 0.30%) 0.0006 0.9985 0.0379 -0.0117 0.0379 51. (0.00006) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 52. (0.00004) RY*( 3) H 5 s( 0.00%)p 1.00(100.00%) 53. (0.00000) RY*( 4) H 5 s( 0.35%)p99.99( 99.65%) 54. (0.00333) RY*( 1) C 6 s( 0.00%)p 1.00( 89.50%)d 0.12( 10.50%) 0.0000 0.0000 0.0000 0.0000 -0.0164 -0.6746 0.0161 0.6628 -0.0003 -0.0117 -0.0031 0.1775 -0.1806 -0.2020 0.0031 55. (0.00333) RY*( 2) C 6 s( 0.00%)p 1.00( 89.50%)d 0.12( 10.50%) 0.0000 0.0000 0.0000 0.0000 0.0092 0.3759 0.0097 0.3962 0.0188 0.7721 0.2067 0.1061 0.1006 -0.0031 -0.2020 56. (0.00151) RY*( 3) C 6 s( 62.22%)p 0.58( 36.01%)d 0.03( 1.76%) 0.0000 -0.0057 0.7887 0.0150 0.0258 -0.3455 0.0258 -0.3455 -0.0258 0.3455 0.0766 -0.0766 -0.0766 0.0000 0.0000 57. (0.00029) RY*( 4) C 6 s( 35.43%)p 1.72( 60.84%)d 0.11( 3.73%) 0.0000 0.0157 0.5570 0.2093 -0.0222 0.4498 -0.0222 0.4498 0.0222 -0.4498 0.1115 -0.1115 -0.1115 0.0000 0.0000 58. (0.00002) RY*( 5) C 6 s( 2.20%)p 2.15( 4.72%)d42.35( 93.09%) 59. (0.00002) RY*( 6) C 6 s( 2.35%)p 1.95( 4.59%)d39.61( 93.06%) 60. (0.00002) RY*( 7) C 6 s( 2.29%)p 2.04( 4.66%)d40.66( 93.05%) 61. (0.00001) RY*( 8) C 6 s( 0.00%)p 1.00( 3.81%)d25.27( 96.19%) 62. (0.00001) RY*( 9) C 6 s( 0.00%)p 1.00( 3.81%)d25.26( 96.19%) 63. (0.00000) RY*(10) C 6 s( 95.49%)p 0.03( 2.89%)d 0.02( 1.63%) 64. (0.00054) RY*( 1) H 7 s( 99.70%)p 0.00( 0.30%) 0.0006 0.9985 -0.0379 0.0117 0.0379 65. (0.00006) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 66. (0.00004) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 67. (0.00000) RY*( 4) H 7 s( 0.35%)p99.99( 99.65%) 68. (0.00054) RY*( 1) H 8 s( 99.70%)p 0.00( 0.30%) 0.0006 0.9985 -0.0379 -0.0379 -0.0117 69. (0.00006) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 70. (0.00004) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 71. (0.00000) RY*( 4) H 8 s( 0.35%)p99.99( 99.65%) 72. (0.00054) RY*( 1) H 9 s( 99.70%)p 0.00( 0.30%) 0.0006 0.9985 0.0117 -0.0379 0.0379 73. (0.00006) RY*( 2) H 9 s( 0.00%)p 1.00(100.00%) 74. (0.00004) RY*( 3) H 9 s( 0.00%)p 1.00(100.00%) 75. (0.00000) RY*( 4) H 9 s( 0.35%)p99.99( 99.65%) 76. (0.00333) RY*( 1) C 10 s( 0.00%)p 1.00( 89.50%)d 0.12( 10.50%) 0.0000 0.0000 0.0000 0.0000 0.0164 0.6746 0.0161 0.6628 -0.0003 -0.0117 -0.0031 0.1775 0.1806 0.2020 -0.0031 77. (0.00333) RY*( 2) C 10 s( 0.00%)p 1.00( 89.50%)d 0.12( 10.50%) 0.0000 0.0000 0.0000 0.0000 -0.0092 -0.3759 0.0097 0.3962 0.0188 0.7721 0.2067 0.1061 -0.1006 0.0031 0.2020 78. (0.00151) RY*( 3) C 10 s( 62.22%)p 0.58( 36.01%)d 0.03( 1.76%) 0.0000 -0.0057 0.7887 0.0150 0.0258 -0.3455 -0.0258 0.3455 0.0258 -0.3455 -0.0766 0.0766 -0.0766 0.0000 0.0000 79. (0.00029) RY*( 4) C 10 s( 35.43%)p 1.72( 60.84%)d 0.11( 3.73%) 0.0000 0.0157 0.5570 0.2093 -0.0222 0.4498 0.0222 -0.4498 -0.0222 0.4498 -0.1115 0.1115 -0.1115 0.0000 0.0000 80. (0.00002) RY*( 5) C 10 s( 2.20%)p 2.15( 4.72%)d42.35( 93.09%) 81. (0.00002) RY*( 6) C 10 s( 2.35%)p 1.95( 4.59%)d39.61( 93.06%) 82. (0.00002) RY*( 7) C 10 s( 2.29%)p 2.04( 4.66%)d40.66( 93.05%) 83. (0.00001) RY*( 8) C 10 s( 0.00%)p 1.00( 3.81%)d25.27( 96.19%) 84. (0.00001) RY*( 9) C 10 s( 0.00%)p 1.00( 3.81%)d25.26( 96.19%) 85. (0.00000) RY*(10) C 10 s( 95.49%)p 0.03( 2.89%)d 0.02( 1.63%) 86. (0.00054) RY*( 1) H 11 s( 99.70%)p 0.00( 0.30%) 0.0006 0.9985 0.0117 0.0379 -0.0379 87. (0.00006) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 88. (0.00004) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 89. (0.00000) RY*( 4) H 11 s( 0.35%)p99.99( 99.65%) 90. (0.00054) RY*( 1) H 12 s( 99.70%)p 0.00( 0.30%) 0.0006 0.9985 -0.0379 -0.0117 -0.0379 91. (0.00006) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 92. (0.00004) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 93. (0.00000) RY*( 4) H 12 s( 0.35%)p99.99( 99.65%) 94. (0.00054) RY*( 1) H 13 s( 99.70%)p 0.00( 0.30%) 0.0006 0.9985 -0.0379 0.0379 0.0117 95. (0.00006) RY*( 2) H 13 s( 0.00%)p 1.00(100.00%) 96. (0.00004) RY*( 3) H 13 s( 0.00%)p 1.00(100.00%) 97. (0.00000) RY*( 4) H 13 s( 0.35%)p99.99( 99.65%) 98. (0.00333) RY*( 1) C 14 s( 0.00%)p 1.00( 89.50%)d 0.12( 10.50%) 0.0000 0.0000 0.0000 0.0000 0.0164 0.6746 0.0161 0.6628 0.0003 0.0117 0.0031 0.1775 0.1806 -0.2020 0.0031 99. (0.00333) RY*( 2) C 14 s( 0.00%)p 1.00( 89.50%)d 0.12( 10.50%) 0.0000 0.0000 0.0000 0.0000 0.0092 0.3759 -0.0097 -0.3962 0.0188 0.7721 0.2067 -0.1061 0.1006 0.0031 0.2020 100. (0.00151) RY*( 3) C 14 s( 62.22%)p 0.58( 36.01%)d 0.03( 1.76%) 0.0000 -0.0057 0.7887 0.0150 -0.0258 0.3455 0.0258 -0.3455 0.0258 -0.3455 -0.0766 -0.0766 0.0766 0.0000 0.0000 101. (0.00029) RY*( 4) C 14 s( 35.43%)p 1.72( 60.84%)d 0.11( 3.73%) 0.0000 0.0157 0.5570 0.2093 0.0222 -0.4498 -0.0222 0.4498 -0.0222 0.4498 -0.1115 -0.1115 0.1115 0.0000 0.0000 102. (0.00002) RY*( 5) C 14 s( 2.20%)p 2.15( 4.72%)d42.35( 93.09%) 103. (0.00002) RY*( 6) C 14 s( 2.35%)p 1.95( 4.59%)d39.61( 93.06%) 104. (0.00002) RY*( 7) C 14 s( 2.29%)p 2.04( 4.66%)d40.66( 93.05%) 105. (0.00001) RY*( 8) C 14 s( 0.00%)p 1.00( 3.81%)d25.27( 96.19%) 106. (0.00001) RY*( 9) C 14 s( 0.00%)p 1.00( 3.81%)d25.26( 96.19%) 107. (0.00000) RY*(10) C 14 s( 95.49%)p 0.03( 2.89%)d 0.02( 1.63%) 108. (0.00054) RY*( 1) H 15 s( 99.70%)p 0.00( 0.30%) 0.0006 0.9985 0.0379 -0.0379 0.0117 109. (0.00006) RY*( 2) H 15 s( 0.00%)p 1.00(100.00%) 110. (0.00004) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 111. (0.00000) RY*( 4) H 15 s( 0.35%)p99.99( 99.65%) 112. (0.00054) RY*( 1) H 16 s( 99.70%)p 0.00( 0.30%) 0.0006 0.9985 -0.0117 -0.0379 -0.0379 113. (0.00006) RY*( 2) H 16 s( 0.00%)p 1.00(100.00%) 114. (0.00004) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 115. (0.00000) RY*( 4) H 16 s( 0.35%)p99.99( 99.65%) 116. (0.00054) RY*( 1) H 17 s( 99.70%)p 0.00( 0.30%) 0.0006 0.9985 0.0379 0.0117 -0.0379 117. (0.00006) RY*( 2) H 17 s( 0.00%)p 1.00(100.00%) 118. (0.00004) RY*( 3) H 17 s( 0.00%)p 1.00(100.00%) 119. (0.00000) RY*( 4) H 17 s( 0.35%)p99.99( 99.65%) 120. (0.01993) BD*( 1) N 1 - C 2 ( 33.79%) 0.5813* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0005 0.0000 -0.4999 -0.0001 -0.4999 -0.0001 -0.4999 -0.0001 -0.0098 -0.0098 -0.0098 0.0000 0.0000 ( 66.21%) -0.8137* C 2 s( 21.62%)p 3.62( 78.23%)d 0.01( 0.16%) -0.0003 -0.4643 0.0232 -0.0035 0.5101 0.0231 0.5101 0.0231 0.5101 0.0231 -0.0231 -0.0231 -0.0231 0.0000 0.0000 121. (0.01993) BD*( 1) N 1 - C 6 ( 33.79%) 0.5813* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0005 0.0000 -0.4999 -0.0001 -0.4999 -0.0001 0.4999 0.0001 0.0098 -0.0098 -0.0098 0.0000 0.0000 ( 66.21%) -0.8137* C 6 s( 21.62%)p 3.62( 78.23%)d 0.01( 0.16%) 0.0003 0.4643 -0.0232 0.0035 0.5101 0.0231 0.5101 0.0231 -0.5101 -0.0231 0.0231 -0.0231 -0.0231 0.0000 0.0000 122. (0.01993) BD*( 1) N 1 - C 10 ( 33.79%) 0.5813* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0005 0.0000 -0.4999 -0.0001 0.4999 0.0001 -0.4999 -0.0001 -0.0098 0.0098 -0.0098 0.0000 0.0000 ( 66.21%) -0.8137* C 10 s( 21.62%)p 3.62( 78.23%)d 0.01( 0.16%) 0.0003 0.4643 -0.0232 0.0035 0.5101 0.0231 -0.5101 -0.0231 0.5101 0.0231 -0.0231 0.0231 -0.0231 0.0000 0.0000 123. (0.01993) BD*( 1) N 1 - C 14 ( 33.79%) 0.5813* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0005 0.0000 -0.4999 -0.0001 0.4999 0.0001 0.4999 0.0001 0.0098 0.0098 -0.0098 0.0000 0.0000 ( 66.21%) -0.8137* C 14 s( 21.62%)p 3.62( 78.23%)d 0.01( 0.16%) -0.0003 -0.4643 0.0232 -0.0035 0.5101 0.0231 -0.5101 -0.0231 -0.5101 -0.0231 0.0231 0.0231 -0.0231 0.0000 0.0000 124. (0.00536) BD*( 1) C 2 - H 3 ( 36.65%) 0.6054* C 2 s( 26.14%)p 2.82( 73.81%)d 0.00( 0.05%) 0.0000 -0.5112 -0.0031 0.0006 -0.4874 -0.0070 -0.4874 -0.0070 0.5121 -0.0259 -0.0103 0.0139 0.0139 0.0000 -0.0042 ( 63.35%) -0.7959* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0147 0.0147 -0.0093 125. (0.00536) BD*( 1) C 2 - H 4 ( 36.65%) 0.6054* C 2 s( 26.14%)p 2.82( 73.81%)d 0.00( 0.05%) 0.0000 -0.5112 -0.0031 0.0006 0.5121 -0.0259 -0.4874 -0.0070 -0.4874 -0.0070 0.0139 0.0139 -0.0103 -0.0036 0.0021 ( 63.35%) -0.7959* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0093 0.0147 0.0147 126. (0.00536) BD*( 1) C 2 - H 5 ( 36.65%) 0.6054* C 2 s( 26.14%)p 2.82( 73.81%)d 0.00( 0.05%) 0.0000 -0.5112 -0.0031 0.0006 -0.4874 -0.0070 0.5121 -0.0259 -0.4874 -0.0070 0.0139 -0.0103 0.0139 0.0036 0.0021 ( 63.35%) -0.7959* H 5 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0147 -0.0093 0.0147 127. (0.00536) BD*( 1) C 6 - H 7 ( 36.65%) 0.6054* C 6 s( 26.14%)p 2.82( 73.81%)d 0.00( 0.05%) 0.0000 0.5112 0.0031 -0.0006 -0.4874 -0.0070 0.5121 -0.0259 0.4874 0.0070 -0.0139 -0.0103 0.0139 -0.0036 -0.0021 ( 63.35%) -0.7959* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0147 -0.0093 -0.0147 128. (0.00536) BD*( 1) C 6 - H 8 ( 36.65%) 0.6054* C 6 s( 26.14%)p 2.82( 73.81%)d 0.00( 0.05%) 0.0000 0.5112 0.0031 -0.0006 -0.4874 -0.0070 -0.4874 -0.0070 -0.5121 0.0259 0.0103 0.0139 0.0139 0.0000 0.0042 ( 63.35%) -0.7959* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0147 0.0147 0.0093 129. (0.00536) BD*( 1) C 6 - H 9 ( 36.65%) 0.6054* C 6 s( 26.14%)p 2.82( 73.81%)d 0.00( 0.05%) 0.0000 0.5112 0.0031 -0.0006 0.5121 -0.0259 -0.4874 -0.0070 0.4874 0.0070 -0.0139 0.0139 -0.0103 0.0036 -0.0021 ( 63.35%) -0.7959* H 9 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0093 0.0147 -0.0147 130. (0.00536) BD*( 1) C 10 - H 11 ( 36.65%) 0.6054* C 10 s( 26.14%)p 2.82( 73.81%)d 0.00( 0.05%) 0.0000 -0.5112 -0.0031 0.0006 -0.5121 0.0259 -0.4874 -0.0070 0.4874 0.0070 -0.0139 0.0139 0.0103 -0.0036 0.0021 ( 63.35%) -0.7959* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0093 0.0147 -0.0147 131. (0.00536) BD*( 1) C 10 - H 12 ( 36.65%) 0.6054* C 10 s( 26.14%)p 2.82( 73.81%)d 0.00( 0.05%) 0.0000 0.5112 0.0031 -0.0006 -0.4874 -0.0070 -0.5121 0.0259 -0.4874 -0.0070 0.0139 0.0103 0.0139 -0.0036 -0.0021 ( 63.35%) -0.7959* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0147 0.0093 0.0147 132. (0.00536) BD*( 1) C 10 - H 13 ( 36.65%) 0.6054* C 10 s( 26.14%)p 2.82( 73.81%)d 0.00( 0.05%) 0.0000 0.5112 0.0031 -0.0006 -0.4874 -0.0070 0.4874 0.0070 0.5121 -0.0259 -0.0103 -0.0139 0.0139 0.0000 0.0042 ( 63.35%) -0.7959* H 13 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0147 -0.0147 -0.0093 133. (0.00536) BD*( 1) C 14 - H 15 ( 36.65%) 0.6054* C 14 s( 26.14%)p 2.82( 73.81%)d 0.00( 0.05%) 0.0000 -0.5112 -0.0031 0.0006 -0.4874 -0.0070 0.4874 0.0070 -0.5121 0.0259 0.0103 -0.0139 0.0139 0.0000 -0.0042 ( 63.35%) -0.7959* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0147 -0.0147 0.0093 134. (0.00536) BD*( 1) C 14 - H 16 ( 36.65%) 0.6054* C 14 s( 26.14%)p 2.82( 73.81%)d 0.00( 0.05%) 0.0000 0.5112 0.0031 -0.0006 -0.5121 0.0259 -0.4874 -0.0070 -0.4874 -0.0070 0.0139 0.0139 0.0103 0.0036 -0.0021 ( 63.35%) -0.7959* H 16 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0093 0.0147 0.0147 135. (0.00536) BD*( 1) C 14 - H 17 ( 36.65%) 0.6054* C 14 s( 26.14%)p 2.82( 73.81%)d 0.00( 0.05%) 0.0000 -0.5112 -0.0031 0.0006 -0.4874 -0.0070 -0.5121 0.0259 0.4874 0.0070 -0.0139 0.0103 0.0139 0.0036 0.0021 ( 63.35%) -0.7959* H 17 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0147 0.0093 -0.0147 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 ======================================================================================== None exceeding thresholds 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) N 1 - C 2 / 55. RY*( 2) C 6 1.43 1.64 0.043 1. BD ( 1) N 1 - C 2 / 76. RY*( 1) C 10 1.05 1.64 0.037 1. BD ( 1) N 1 - C 2 / 98. RY*( 1) C 14 1.09 1.64 0.038 1. BD ( 1) N 1 - C 2 /121. BD*( 1) N 1 - C 6 1.15 1.03 0.031 1. BD ( 1) N 1 - C 2 /122. BD*( 1) N 1 - C 10 1.15 1.03 0.031 1. BD ( 1) N 1 - C 2 /123. BD*( 1) N 1 - C 14 1.15 1.03 0.031 1. BD ( 1) N 1 - C 2 /128. BD*( 1) C 6 - H 8 1.28 1.24 0.036 1. BD ( 1) N 1 - C 2 /131. BD*( 1) C 10 - H 12 1.28 1.24 0.036 1. BD ( 1) N 1 - C 2 /134. BD*( 1) C 14 - H 16 1.28 1.24 0.036 2. BD ( 1) N 1 - C 6 / 33. RY*( 2) C 2 1.43 1.64 0.043 2. BD ( 1) N 1 - C 6 / 76. RY*( 1) C 10 1.09 1.64 0.038 2. BD ( 1) N 1 - C 6 / 98. RY*( 1) C 14 1.05 1.64 0.037 2. BD ( 1) N 1 - C 6 /120. BD*( 1) N 1 - C 2 1.15 1.03 0.031 2. BD ( 1) N 1 - C 6 /122. BD*( 1) N 1 - C 10 1.15 1.03 0.031 2. BD ( 1) N 1 - C 6 /123. BD*( 1) N 1 - C 14 1.15 1.03 0.031 2. BD ( 1) N 1 - C 6 /124. BD*( 1) C 2 - H 3 1.28 1.24 0.036 2. BD ( 1) N 1 - C 6 /130. BD*( 1) C 10 - H 11 1.28 1.24 0.036 2. BD ( 1) N 1 - C 6 /135. BD*( 1) C 14 - H 17 1.28 1.24 0.036 3. BD ( 1) N 1 - C 10 / 32. RY*( 1) C 2 1.05 1.64 0.037 3. BD ( 1) N 1 - C 10 / 54. RY*( 1) C 6 1.09 1.64 0.038 3. BD ( 1) N 1 - C 10 / 99. RY*( 2) C 14 1.43 1.64 0.043 3. BD ( 1) N 1 - C 10 /120. BD*( 1) N 1 - C 2 1.15 1.03 0.031 3. BD ( 1) N 1 - C 10 /121. BD*( 1) N 1 - C 6 1.15 1.03 0.031 3. BD ( 1) N 1 - C 10 /123. BD*( 1) N 1 - C 14 1.15 1.03 0.031 3. BD ( 1) N 1 - C 10 /126. BD*( 1) C 2 - H 5 1.28 1.24 0.036 3. BD ( 1) N 1 - C 10 /129. BD*( 1) C 6 - H 9 1.28 1.24 0.036 3. BD ( 1) N 1 - C 10 /133. BD*( 1) C 14 - H 15 1.28 1.24 0.036 4. BD ( 1) N 1 - C 14 / 32. RY*( 1) C 2 1.09 1.64 0.038 4. BD ( 1) N 1 - C 14 / 54. RY*( 1) C 6 1.05 1.64 0.037 4. BD ( 1) N 1 - C 14 / 77. RY*( 2) C 10 1.43 1.64 0.043 4. BD ( 1) N 1 - C 14 /120. BD*( 1) N 1 - C 2 1.15 1.03 0.031 4. BD ( 1) N 1 - C 14 /121. BD*( 1) N 1 - C 6 1.15 1.03 0.031 4. BD ( 1) N 1 - C 14 /122. BD*( 1) N 1 - C 10 1.15 1.03 0.031 4. BD ( 1) N 1 - C 14 /125. BD*( 1) C 2 - H 4 1.28 1.24 0.036 4. BD ( 1) N 1 - C 14 /127. BD*( 1) C 6 - H 7 1.28 1.24 0.036 4. BD ( 1) N 1 - C 14 /132. BD*( 1) C 10 - H 13 1.28 1.24 0.036 5. BD ( 1) C 2 - H 3 /121. BD*( 1) N 1 - C 6 3.00 0.82 0.044 6. BD ( 1) C 2 - H 4 /123. BD*( 1) N 1 - C 14 3.00 0.82 0.044 7. BD ( 1) C 2 - H 5 /122. BD*( 1) N 1 - C 10 3.00 0.82 0.044 8. BD ( 1) C 6 - H 7 /123. BD*( 1) N 1 - C 14 3.00 0.82 0.044 9. BD ( 1) C 6 - H 8 /120. BD*( 1) N 1 - C 2 3.00 0.82 0.044 10. BD ( 1) C 6 - H 9 /122. BD*( 1) N 1 - C 10 3.00 0.82 0.044 11. BD ( 1) C 10 - H 11 /121. BD*( 1) N 1 - C 6 3.00 0.82 0.044 12. BD ( 1) C 10 - H 12 /120. BD*( 1) N 1 - C 2 3.00 0.82 0.044 13. BD ( 1) C 10 - H 13 /123. BD*( 1) N 1 - C 14 3.00 0.82 0.044 14. BD ( 1) C 14 - H 15 /122. BD*( 1) N 1 - C 10 3.00 0.82 0.044 15. BD ( 1) C 14 - H 16 /120. BD*( 1) N 1 - C 2 3.00 0.82 0.044 16. BD ( 1) C 14 - H 17 /121. BD*( 1) N 1 - C 6 3.00 0.82 0.044 17. CR ( 1) N 1 / 34. RY*( 3) C 2 0.82 15.40 0.101 17. CR ( 1) N 1 / 56. RY*( 3) C 6 0.82 15.40 0.101 17. CR ( 1) N 1 / 78. RY*( 3) C 10 0.82 15.40 0.101 17. CR ( 1) N 1 /100. RY*( 3) C 14 0.82 15.40 0.101 18. CR ( 1) C 2 / 42. RY*( 1) H 3 0.53 10.74 0.067 18. CR ( 1) C 2 / 46. RY*( 1) H 4 0.53 10.74 0.067 18. CR ( 1) C 2 / 50. RY*( 1) H 5 0.53 10.74 0.067 19. CR ( 1) C 6 / 64. RY*( 1) H 7 0.53 10.74 0.067 19. CR ( 1) C 6 / 68. RY*( 1) H 8 0.53 10.74 0.067 19. CR ( 1) C 6 / 72. RY*( 1) H 9 0.53 10.74 0.067 20. CR ( 1) C 10 / 86. RY*( 1) H 11 0.53 10.74 0.067 20. CR ( 1) C 10 / 90. RY*( 1) H 12 0.53 10.74 0.067 20. CR ( 1) C 10 / 94. RY*( 1) H 13 0.53 10.74 0.067 21. CR ( 1) C 14 /108. RY*( 1) H 15 0.53 10.74 0.067 21. CR ( 1) C 14 /112. RY*( 1) H 16 0.53 10.74 0.067 21. CR ( 1) C 14 /116. RY*( 1) H 17 0.53 10.74 0.067 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12N) 1. BD ( 1) N 1 - C 2 1.98193 -0.93546 55(v),128(v),131(v),134(v) 121(g),122(g),123(g),98(v) 76(v) 2. BD ( 1) N 1 - C 6 1.98193 -0.93546 33(v),124(v),130(v),135(v) 120(g),122(g),123(g),76(v) 98(v) 3. BD ( 1) N 1 - C 10 1.98193 -0.93546 99(v),126(v),129(v),133(v) 120(g),121(g),123(g),54(v) 32(v) 4. BD ( 1) N 1 - C 14 1.98193 -0.93546 77(v),125(v),127(v),132(v) 120(g),121(g),122(g),32(v) 54(v) 5. BD ( 1) C 2 - H 3 1.99036 -0.71879 121(v) 6. BD ( 1) C 2 - H 4 1.99036 -0.71879 123(v) 7. BD ( 1) C 2 - H 5 1.99036 -0.71879 122(v) 8. BD ( 1) C 6 - H 7 1.99036 -0.71879 123(v) 9. BD ( 1) C 6 - H 8 1.99036 -0.71879 120(v) 10. BD ( 1) C 6 - H 9 1.99036 -0.71879 122(v) 11. BD ( 1) C 10 - H 11 1.99036 -0.71879 121(v) 12. BD ( 1) C 10 - H 12 1.99036 -0.71879 120(v) 13. BD ( 1) C 10 - H 13 1.99036 -0.71879 123(v) 14. BD ( 1) C 14 - H 15 1.99036 -0.71879 122(v) 15. BD ( 1) C 14 - H 16 1.99036 -0.71879 120(v) 16. BD ( 1) C 14 - H 17 1.99036 -0.71879 121(v) 17. CR ( 1) N 1 1.99947 -14.47057 34(v),56(v),78(v),100(v) 18. CR ( 1) C 2 1.99945 -10.27821 42(v),46(v),50(v) 19. CR ( 1) C 6 1.99945 -10.27821 64(v),68(v),72(v) 20. CR ( 1) C 10 1.99945 -10.27821 86(v),90(v),94(v) 21. CR ( 1) C 14 1.99945 -10.27821 108(v),112(v),116(v) 22. RY*( 1) N 1 0.00080 1.74549 23. RY*( 2) N 1 0.00080 1.74549 24. RY*( 3) N 1 0.00061 2.20393 25. RY*( 4) N 1 0.00061 2.20393 26. RY*( 5) N 1 0.00061 2.20393 27. RY*( 6) N 1 0.00043 1.60287 28. RY*( 7) N 1 0.00030 0.75676 29. RY*( 8) N 1 0.00030 0.75676 30. RY*( 9) N 1 0.00030 0.75676 31. RY*( 10) N 1 0.00000 3.89525 32. RY*( 1) C 2 0.00333 0.70725 33. RY*( 2) C 2 0.00333 0.70725 34. RY*( 3) C 2 0.00151 0.92498 35. RY*( 4) C 2 0.00029 0.86174 36. RY*( 5) C 2 0.00002 2.19289 37. RY*( 6) C 2 0.00002 2.19122 38. RY*( 7) C 2 0.00002 2.19153 39. RY*( 8) C 2 0.00001 1.85967 40. RY*( 9) C 2 0.00001 1.85966 41. RY*( 10) C 2 0.00000 3.86041 42. RY*( 1) H 3 0.00054 0.46176 43. RY*( 2) H 3 0.00006 2.19122 44. RY*( 3) H 3 0.00004 2.18221 45. RY*( 4) H 3 0.00000 2.81237 46. RY*( 1) H 4 0.00054 0.46176 47. RY*( 2) H 4 0.00006 2.19122 48. RY*( 3) H 4 0.00004 2.18221 49. RY*( 4) H 4 0.00000 2.81237 50. RY*( 1) H 5 0.00054 0.46176 51. RY*( 2) H 5 0.00006 2.19122 52. RY*( 3) H 5 0.00004 2.18221 53. RY*( 4) H 5 0.00000 2.81237 54. RY*( 1) C 6 0.00333 0.70725 55. RY*( 2) C 6 0.00333 0.70725 56. RY*( 3) C 6 0.00151 0.92498 57. RY*( 4) C 6 0.00029 0.86174 58. RY*( 5) C 6 0.00002 2.19289 59. RY*( 6) C 6 0.00002 2.19122 60. RY*( 7) C 6 0.00002 2.19153 61. RY*( 8) C 6 0.00001 1.85967 62. RY*( 9) C 6 0.00001 1.85966 63. RY*( 10) C 6 0.00000 3.86041 64. RY*( 1) H 7 0.00054 0.46176 65. RY*( 2) H 7 0.00006 2.19122 66. RY*( 3) H 7 0.00004 2.18221 67. RY*( 4) H 7 0.00000 2.81237 68. RY*( 1) H 8 0.00054 0.46176 69. RY*( 2) H 8 0.00006 2.19122 70. RY*( 3) H 8 0.00004 2.18221 71. RY*( 4) H 8 0.00000 2.81237 72. RY*( 1) H 9 0.00054 0.46176 73. RY*( 2) H 9 0.00006 2.19122 74. RY*( 3) H 9 0.00004 2.18221 75. RY*( 4) H 9 0.00000 2.81237 76. RY*( 1) C 10 0.00333 0.70725 77. RY*( 2) C 10 0.00333 0.70725 78. RY*( 3) C 10 0.00151 0.92498 79. RY*( 4) C 10 0.00029 0.86174 80. RY*( 5) C 10 0.00002 2.19289 81. RY*( 6) C 10 0.00002 2.19122 82. RY*( 7) C 10 0.00002 2.19153 83. RY*( 8) C 10 0.00001 1.85967 84. RY*( 9) C 10 0.00001 1.85966 85. RY*( 10) C 10 0.00000 3.86041 86. RY*( 1) H 11 0.00054 0.46176 87. RY*( 2) H 11 0.00006 2.19122 88. RY*( 3) H 11 0.00004 2.18221 89. RY*( 4) H 11 0.00000 2.81237 90. RY*( 1) H 12 0.00054 0.46176 91. RY*( 2) H 12 0.00006 2.19122 92. RY*( 3) H 12 0.00004 2.18221 93. RY*( 4) H 12 0.00000 2.81237 94. RY*( 1) H 13 0.00054 0.46176 95. RY*( 2) H 13 0.00006 2.19122 96. RY*( 3) H 13 0.00004 2.18221 97. RY*( 4) H 13 0.00000 2.81237 98. RY*( 1) C 14 0.00333 0.70725 99. RY*( 2) C 14 0.00333 0.70725 100. RY*( 3) C 14 0.00151 0.92498 101. RY*( 4) C 14 0.00029 0.86174 102. RY*( 5) C 14 0.00002 2.19289 103. RY*( 6) C 14 0.00002 2.19122 104. RY*( 7) C 14 0.00002 2.19153 105. RY*( 8) C 14 0.00001 1.85967 106. RY*( 9) C 14 0.00001 1.85966 107. RY*( 10) C 14 0.00000 3.86041 108. RY*( 1) H 15 0.00054 0.46176 109. RY*( 2) H 15 0.00006 2.19122 110. RY*( 3) H 15 0.00004 2.18221 111. RY*( 4) H 15 0.00000 2.81237 112. RY*( 1) H 16 0.00054 0.46176 113. RY*( 2) H 16 0.00006 2.19122 114. RY*( 3) H 16 0.00004 2.18221 115. RY*( 4) H 16 0.00000 2.81237 116. RY*( 1) H 17 0.00054 0.46176 117. RY*( 2) H 17 0.00006 2.19122 118. RY*( 3) H 17 0.00004 2.18221 119. RY*( 4) H 17 0.00000 2.81237 120. BD*( 1) N 1 - C 2 0.01993 0.09654 121. BD*( 1) N 1 - C 6 0.01993 0.09654 122. BD*( 1) N 1 - C 10 0.01993 0.09654 123. BD*( 1) N 1 - C 14 0.01993 0.09654 124. BD*( 1) C 2 - H 3 0.00536 0.30606 125. BD*( 1) C 2 - H 4 0.00536 0.30606 126. BD*( 1) C 2 - H 5 0.00536 0.30606 127. BD*( 1) C 6 - H 7 0.00536 0.30606 128. BD*( 1) C 6 - H 8 0.00536 0.30606 129. BD*( 1) C 6 - H 9 0.00536 0.30606 130. BD*( 1) C 10 - H 11 0.00536 0.30606 131. BD*( 1) C 10 - H 12 0.00536 0.30606 132. BD*( 1) C 10 - H 13 0.00536 0.30606 133. BD*( 1) C 14 - H 15 0.00536 0.30606 134. BD*( 1) C 14 - H 16 0.00536 0.30606 135. BD*( 1) C 14 - H 17 0.00536 0.30606 ------------------------------- Total Lewis 41.80927 ( 99.5459%) Valence non-Lewis 0.14405 ( 0.3430%) Rydberg non-Lewis 0.04668 ( 0.1111%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 1.00000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.000000000 2 6 0.000000000 0.000000000 0.010201664 3 1 0.000000000 0.013901887 0.004775658 4 1 -0.012039388 -0.006950944 0.004775658 5 1 0.012039388 -0.006950944 0.004775658 6 6 0.000000000 -0.009618221 -0.003400555 7 1 -0.012039388 -0.006819515 0.004961526 8 1 0.000000000 0.000131429 -0.014698711 9 1 0.012039388 -0.006819515 0.004961526 10 6 -0.008329623 0.004809110 -0.003400555 11 1 0.000113821 0.013836173 0.004961527 12 1 0.000113821 -0.000065714 -0.014698711 13 1 -0.011925567 -0.007016658 0.004961526 14 6 0.008329624 0.004809110 -0.003400555 15 1 0.011925567 -0.007016658 0.004961526 16 1 -0.000113821 -0.000065714 -0.014698711 17 1 -0.000113821 0.013836173 0.004961527 ------------------------------------------------------------------- Cartesian Forces: Max 0.014698711 RMS 0.007681310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024528639 RMS 0.007808427 Search for a local minimum. Step number 1 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00766 0.00766 0.00766 0.00766 0.05173 Eigenvalues --- 0.05173 0.05173 0.06065 0.06065 0.06065 Eigenvalues --- 0.06065 0.06065 0.06065 0.06065 0.06065 Eigenvalues --- 0.14614 0.14614 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.35746 Eigenvalues --- 0.35746 0.35746 0.35746 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 RFO step: Lambda=-1.32198425D-02 EMin= 7.66452907D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03585086 RMS(Int)= 0.00000785 Iteration 2 RMS(Cart)= 0.00001143 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 ClnCor: largest displacement from symmetrization is 1.25D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77781 0.02453 0.00000 0.06617 0.06617 2.84398 R2 2.77781 0.02453 0.00000 0.06617 0.06617 2.84398 R3 2.77781 0.02453 0.00000 0.06617 0.06617 2.84398 R4 2.77781 0.02453 0.00000 0.06617 0.06617 2.84398 R5 2.02200 0.01470 0.00000 0.03813 0.03813 2.06013 R6 2.02200 0.01470 0.00000 0.03813 0.03813 2.06013 R7 2.02200 0.01470 0.00000 0.03813 0.03813 2.06013 R8 2.02200 0.01470 0.00000 0.03813 0.03813 2.06013 R9 2.02200 0.01470 0.00000 0.03813 0.03813 2.06013 R10 2.02200 0.01470 0.00000 0.03813 0.03813 2.06013 R11 2.02200 0.01470 0.00000 0.03813 0.03813 2.06013 R12 2.02200 0.01470 0.00000 0.03813 0.03813 2.06013 R13 2.02200 0.01470 0.00000 0.03813 0.03813 2.06013 R14 2.02200 0.01470 0.00000 0.03813 0.03813 2.06013 R15 2.02200 0.01470 0.00000 0.03813 0.03813 2.06013 R16 2.02200 0.01470 0.00000 0.03813 0.03813 2.06013 A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A7 1.91063 -0.00013 0.00000 -0.00077 -0.00077 1.90987 A8 1.91063 -0.00013 0.00000 -0.00077 -0.00077 1.90987 A9 1.91063 -0.00013 0.00000 -0.00077 -0.00077 1.90987 A10 1.91063 0.00013 0.00000 0.00077 0.00077 1.91140 A11 1.91063 0.00013 0.00000 0.00077 0.00077 1.91140 A12 1.91063 0.00013 0.00000 0.00077 0.00077 1.91140 A13 1.91063 -0.00013 0.00000 -0.00077 -0.00077 1.90987 A14 1.91063 -0.00013 0.00000 -0.00077 -0.00077 1.90987 A15 1.91063 -0.00013 0.00000 -0.00077 -0.00077 1.90987 A16 1.91063 0.00013 0.00000 0.00077 0.00077 1.91140 A17 1.91063 0.00013 0.00000 0.00077 0.00077 1.91140 A18 1.91063 0.00013 0.00000 0.00077 0.00077 1.91140 A19 1.91063 -0.00013 0.00000 -0.00077 -0.00077 1.90987 A20 1.91063 -0.00013 0.00000 -0.00077 -0.00077 1.90987 A21 1.91063 -0.00013 0.00000 -0.00077 -0.00077 1.90987 A22 1.91063 0.00013 0.00000 0.00077 0.00077 1.91140 A23 1.91063 0.00013 0.00000 0.00077 0.00077 1.91140 A24 1.91063 0.00013 0.00000 0.00077 0.00077 1.91140 A25 1.91063 -0.00013 0.00000 -0.00077 -0.00077 1.90987 A26 1.91063 -0.00013 0.00000 -0.00077 -0.00077 1.90987 A27 1.91063 -0.00013 0.00000 -0.00077 -0.00077 1.90987 A28 1.91063 0.00013 0.00000 0.00077 0.00077 1.91140 A29 1.91063 0.00013 0.00000 0.00077 0.00077 1.91140 A30 1.91063 0.00013 0.00000 0.00077 0.00077 1.91140 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D10 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D13 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D14 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D18 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D19 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D24 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D25 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D26 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D31 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D32 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D36 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 Item Value Threshold Converged? Maximum Force 0.024529 0.000450 NO RMS Force 0.007808 0.000300 NO Maximum Displacement 0.084246 0.001800 NO RMS Displacement 0.035843 0.001200 NO Predicted change in Energy=-6.841088D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.504968 3 1 0 0.000000 1.028104 1.867571 4 1 0 -0.890365 -0.514052 1.867571 5 1 0 0.890365 -0.514052 1.867571 6 6 0 0.000000 -1.418898 -0.501656 7 1 0 -0.890365 -1.932114 -0.137871 8 1 0 0.000000 -1.418062 -1.591830 9 1 0 0.890364 -1.932114 -0.137871 10 6 0 -1.228802 0.709449 -0.501656 11 1 0 -1.228077 1.737135 -0.137871 12 1 0 -1.228077 0.709031 -1.591830 13 1 0 -2.118442 0.194979 -0.137871 14 6 0 1.228802 0.709449 -0.501656 15 1 0 2.118442 0.194979 -0.137871 16 1 0 1.228077 0.709031 -1.591830 17 1 0 1.228077 1.737135 -0.137871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.504968 0.000000 3 H 2.131859 1.090174 0.000000 4 H 2.131859 1.090174 1.780729 0.000000 5 H 2.131859 1.090174 1.780729 1.780729 0.000000 6 C 1.504968 2.457603 3.406033 2.687886 2.687886 7 H 2.131859 2.687886 3.684758 2.456155 3.033759 8 H 2.131859 3.406033 4.236884 3.684758 3.684758 9 H 2.131859 2.687886 3.684758 3.033759 2.456155 10 C 1.504968 2.457603 2.687886 2.687886 3.406033 11 H 2.131859 2.687886 2.456155 3.033759 3.684758 12 H 2.131859 3.406033 3.684758 3.684758 4.236884 13 H 2.131859 2.687886 3.033759 2.456155 3.684758 14 C 1.504968 2.457603 2.687886 3.406033 2.687886 15 H 2.131859 2.687886 3.033759 3.684758 2.456155 16 H 2.131859 3.406033 3.684758 4.236884 3.684758 17 H 2.131859 2.687886 2.456155 3.684758 3.033759 6 7 8 9 10 6 C 0.000000 7 H 1.090174 0.000000 8 H 1.090174 1.780729 0.000000 9 H 1.090174 1.780729 1.780729 0.000000 10 C 2.457603 2.687886 2.687886 3.406033 0.000000 11 H 3.406033 3.684758 3.684758 4.236884 1.090174 12 H 2.687886 3.033759 2.456155 3.684758 1.090174 13 H 2.687886 2.456155 3.033759 3.684758 1.090174 14 C 2.457603 3.406033 2.687886 2.687886 2.457603 15 H 2.687886 3.684758 3.033759 2.456155 3.406033 16 H 2.687886 3.684758 2.456155 3.033759 2.687886 17 H 3.406033 4.236884 3.684758 3.684758 2.687886 11 12 13 14 15 11 H 0.000000 12 H 1.780729 0.000000 13 H 1.780729 1.780729 0.000000 14 C 2.687886 2.687886 3.406033 0.000000 15 H 3.684758 3.684758 4.236884 1.090174 0.000000 16 H 3.033759 2.456155 3.684758 1.090174 1.780729 17 H 2.456155 3.033759 3.684758 1.090174 1.780729 16 17 16 H 0.000000 17 H 1.780729 0.000000 Stoichiometry C4H12N(1+) Framework group TD[O(N),4C3(C),6SGD(H2)] Deg. of freedom 3 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 6 0 0.868894 0.868894 0.868894 3 1 0 1.497965 1.497965 0.238799 4 1 0 0.238799 1.497965 1.497965 5 1 0 1.497965 0.238799 1.497965 6 6 0 -0.868894 -0.868894 0.868894 7 1 0 -1.497965 -0.238799 1.497965 8 1 0 -1.497965 -1.497965 0.238799 9 1 0 -0.238799 -1.497965 1.497965 10 6 0 -0.868894 0.868894 -0.868894 11 1 0 -0.238799 1.497965 -1.497965 12 1 0 -1.497965 0.238799 -1.497965 13 1 0 -1.497965 1.497965 -0.238799 14 6 0 0.868894 -0.868894 -0.868894 15 1 0 1.497965 -1.497965 -0.238799 16 1 0 0.238799 -1.497965 -1.497965 17 1 0 1.497965 -0.238799 -1.497965 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6313702 4.6313702 4.6313702 Standard basis: 6-31G(d,p) (6D, 7F) There are 36 symmetry adapted cartesian basis functions of A symmetry. There are 33 symmetry adapted cartesian basis functions of B1 symmetry. There are 33 symmetry adapted cartesian basis functions of B2 symmetry. There are 33 symmetry adapted cartesian basis functions of B3 symmetry. There are 36 symmetry adapted basis functions of A symmetry. There are 33 symmetry adapted basis functions of B1 symmetry. There are 33 symmetry adapted basis functions of B2 symmetry. There are 33 symmetry adapted basis functions of B3 symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.3587437172 Hartrees. NAtoms= 17 NActive= 17 NUniq= 3 SFac= 4.00D+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= 135 RedAO= T EigKep= 5.46D-03 NBF= 36 33 33 33 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 36 33 33 33 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aab1817\Desktop\comp lab\project\AAB1817_NCAT_FREQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) Virtual (A1) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T1) (T2) (T1) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T1) (T2) (T1) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T1) (T2) (T1) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T1) ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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 symmetry-blocked form, NReq=52778759. 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) = -214.181111521 A.U. after 11 cycles NFock= 11 Conv=0.10D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.000000000 2 6 0.000000000 0.000000000 0.004809510 3 1 0.000000000 0.000573083 -0.001174321 4 1 -0.000496304 -0.000286541 -0.001174321 5 1 0.000496304 -0.000286541 -0.001174321 6 6 0.000000000 -0.004534449 -0.001603170 7 1 -0.000496304 0.001011647 0.000661594 8 1 0.000000000 0.001298188 -0.000148867 9 1 0.000496304 0.001011647 0.000661594 10 6 -0.003926948 0.002267225 -0.001603170 11 1 0.001124264 -0.000076011 0.000661594 12 1 0.001124264 -0.000649094 -0.000148867 13 1 0.000627960 -0.000935635 0.000661594 14 6 0.003926948 0.002267225 -0.001603170 15 1 -0.000627960 -0.000935635 0.000661594 16 1 -0.001124264 -0.000649094 -0.000148867 17 1 -0.001124264 -0.000076011 0.000661594 ------------------------------------------------------------------- Cartesian Forces: Max 0.004809510 RMS 0.001488617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001339280 RMS 0.000779840 Search for a local minimum. Step number 2 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.66D-03 DEPred=-6.84D-03 R= 9.74D-01 TightC=F SS= 1.41D+00 RLast= 1.87D-01 DXNew= 5.0454D-01 5.6103D-01 Trust test= 9.74D-01 RLast= 1.87D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00766 0.00766 0.00766 0.00766 0.05173 Eigenvalues --- 0.05173 0.05173 0.06073 0.06073 0.06073 Eigenvalues --- 0.06073 0.06073 0.06073 0.06073 0.06073 Eigenvalues --- 0.14614 0.14614 0.15691 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.35344 Eigenvalues --- 0.35746 0.35746 0.35746 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.38480 RFO step: Lambda=-2.93154115D-04 EMin= 7.66452907D-03 Quartic linear search produced a step of 0.03678. Iteration 1 RMS(Cart)= 0.00520507 RMS(Int)= 0.00004446 Iteration 2 RMS(Cart)= 0.00004692 RMS(Int)= 0.00002205 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002205 ClnCor: largest displacement from symmetrization is 8.14D-09 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84398 0.00129 0.00243 0.00285 0.00529 2.84927 R2 2.84398 0.00129 0.00243 0.00285 0.00529 2.84927 R3 2.84398 0.00129 0.00243 0.00285 0.00529 2.84927 R4 2.84398 0.00129 0.00243 0.00285 0.00529 2.84927 R5 2.06013 0.00015 0.00140 -0.00009 0.00131 2.06144 R6 2.06013 0.00015 0.00140 -0.00009 0.00131 2.06144 R7 2.06013 0.00015 0.00140 -0.00009 0.00131 2.06144 R8 2.06013 0.00015 0.00140 -0.00009 0.00131 2.06144 R9 2.06013 0.00015 0.00140 -0.00009 0.00131 2.06144 R10 2.06013 0.00015 0.00140 -0.00009 0.00131 2.06144 R11 2.06013 0.00015 0.00140 -0.00009 0.00131 2.06144 R12 2.06013 0.00015 0.00140 -0.00009 0.00131 2.06144 R13 2.06013 0.00015 0.00140 -0.00009 0.00131 2.06144 R14 2.06013 0.00015 0.00140 -0.00009 0.00131 2.06144 R15 2.06013 0.00015 0.00140 -0.00009 0.00131 2.06144 R16 2.06013 0.00015 0.00140 -0.00009 0.00131 2.06144 A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A7 1.90987 -0.00134 -0.00003 -0.00865 -0.00872 1.90114 A8 1.90987 -0.00134 -0.00003 -0.00865 -0.00872 1.90114 A9 1.90987 -0.00134 -0.00003 -0.00865 -0.00872 1.90114 A10 1.91140 0.00134 0.00003 0.00864 0.00863 1.92003 A11 1.91140 0.00134 0.00003 0.00864 0.00863 1.92003 A12 1.91140 0.00134 0.00003 0.00864 0.00863 1.92003 A13 1.90987 -0.00134 -0.00003 -0.00865 -0.00872 1.90114 A14 1.90987 -0.00134 -0.00003 -0.00865 -0.00872 1.90114 A15 1.90987 -0.00134 -0.00003 -0.00865 -0.00872 1.90114 A16 1.91140 0.00134 0.00003 0.00864 0.00863 1.92003 A17 1.91140 0.00134 0.00003 0.00864 0.00863 1.92003 A18 1.91140 0.00134 0.00003 0.00864 0.00863 1.92003 A19 1.90987 -0.00134 -0.00003 -0.00865 -0.00872 1.90114 A20 1.90987 -0.00134 -0.00003 -0.00865 -0.00872 1.90114 A21 1.90987 -0.00134 -0.00003 -0.00865 -0.00872 1.90114 A22 1.91140 0.00134 0.00003 0.00864 0.00863 1.92003 A23 1.91140 0.00134 0.00003 0.00864 0.00863 1.92003 A24 1.91140 0.00134 0.00003 0.00864 0.00863 1.92003 A25 1.90987 -0.00134 -0.00003 -0.00865 -0.00872 1.90114 A26 1.90987 -0.00134 -0.00003 -0.00865 -0.00872 1.90114 A27 1.90987 -0.00134 -0.00003 -0.00865 -0.00872 1.90114 A28 1.91140 0.00134 0.00003 0.00864 0.00863 1.92003 A29 1.91140 0.00134 0.00003 0.00864 0.00863 1.92003 A30 1.91140 0.00134 0.00003 0.00864 0.00863 1.92003 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D10 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D13 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D14 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D18 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D19 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D24 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D25 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D26 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D31 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D32 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D36 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 Item Value Threshold Converged? Maximum Force 0.001339 0.000450 NO RMS Force 0.000780 0.000300 NO Maximum Displacement 0.012995 0.001800 NO RMS Displacement 0.005233 0.001200 NO Predicted change in Energy=-1.532322D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.507767 3 1 0 0.000000 1.031885 1.861614 4 1 0 -0.893639 -0.515943 1.861614 5 1 0 0.893639 -0.515943 1.861614 6 6 0 0.000000 -1.421536 -0.502589 7 1 0 -0.893639 -1.927128 -0.134103 8 1 0 0.000000 -1.411185 -1.593409 9 1 0 0.893639 -1.927128 -0.134103 10 6 0 -1.231087 0.710768 -0.502589 11 1 0 -1.222122 1.737478 -0.134103 12 1 0 -1.222122 0.705592 -1.593409 13 1 0 -2.115761 0.189650 -0.134103 14 6 0 1.231087 0.710768 -0.502589 15 1 0 2.115761 0.189650 -0.134103 16 1 0 1.222122 0.705592 -1.593409 17 1 0 1.222122 1.737478 -0.134103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.507767 0.000000 3 H 2.128473 1.090869 0.000000 4 H 2.128473 1.090869 1.787278 0.000000 5 H 2.128473 1.090869 1.787278 1.787278 0.000000 6 C 1.507767 2.462173 3.407160 2.684799 2.684799 7 H 2.128473 2.684799 3.679298 2.444244 3.027985 8 H 2.128473 3.407160 4.231522 3.679298 3.679298 9 H 2.128473 2.684799 3.679298 3.027985 2.444244 10 C 1.507767 2.462173 2.684799 2.684799 3.407160 11 H 2.128473 2.684799 2.444244 3.027985 3.679298 12 H 2.128473 3.407160 3.679298 3.679298 4.231522 13 H 2.128473 2.684799 3.027985 2.444244 3.679298 14 C 1.507767 2.462173 2.684799 3.407160 2.684799 15 H 2.128473 2.684799 3.027985 3.679298 2.444244 16 H 2.128473 3.407160 3.679298 4.231522 3.679298 17 H 2.128473 2.684799 2.444244 3.679298 3.027985 6 7 8 9 10 6 C 0.000000 7 H 1.090869 0.000000 8 H 1.090869 1.787278 0.000000 9 H 1.090869 1.787278 1.787278 0.000000 10 C 2.462173 2.684799 2.684799 3.407160 0.000000 11 H 3.407160 3.679298 3.679298 4.231522 1.090869 12 H 2.684799 3.027985 2.444244 3.679298 1.090869 13 H 2.684799 2.444244 3.027985 3.679298 1.090869 14 C 2.462173 3.407160 2.684799 2.684799 2.462173 15 H 2.684799 3.679298 3.027985 2.444244 3.407160 16 H 2.684799 3.679298 2.444244 3.027985 2.684799 17 H 3.407160 4.231522 3.679298 3.679298 2.684799 11 12 13 14 15 11 H 0.000000 12 H 1.787278 0.000000 13 H 1.787278 1.787278 0.000000 14 C 2.684799 2.684799 3.407160 0.000000 15 H 3.679298 3.679298 4.231522 1.090869 0.000000 16 H 3.027985 2.444244 3.679298 1.090869 1.787278 17 H 2.444244 3.027985 3.679298 1.090869 1.787278 16 17 16 H 0.000000 17 H 1.787278 0.000000 Stoichiometry C4H12N(1+) Framework group TD[O(N),4C3(C),6SGD(H2)] Deg. of freedom 3 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 6 0 0.870510 0.870510 0.870510 3 1 0 1.496069 1.496069 0.232273 4 1 0 0.232273 1.496069 1.496069 5 1 0 1.496069 0.232273 1.496069 6 6 0 -0.870510 -0.870510 0.870510 7 1 0 -1.496069 -0.232273 1.496069 8 1 0 -1.496069 -1.496069 0.232273 9 1 0 -0.232273 -1.496069 1.496069 10 6 0 -0.870510 0.870510 -0.870510 11 1 0 -0.232273 1.496069 -1.496069 12 1 0 -1.496069 0.232273 -1.496069 13 1 0 -1.496069 1.496069 -0.232273 14 6 0 0.870510 -0.870510 -0.870510 15 1 0 1.496069 -1.496069 -0.232273 16 1 0 0.232273 -1.496069 -1.496069 17 1 0 1.496069 -0.232273 -1.496069 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6248646 4.6248646 4.6248646 Standard basis: 6-31G(d,p) (6D, 7F) There are 36 symmetry adapted cartesian basis functions of A symmetry. There are 33 symmetry adapted cartesian basis functions of B1 symmetry. There are 33 symmetry adapted cartesian basis functions of B2 symmetry. There are 33 symmetry adapted cartesian basis functions of B3 symmetry. There are 36 symmetry adapted basis functions of A symmetry. There are 33 symmetry adapted basis functions of B1 symmetry. There are 33 symmetry adapted basis functions of B2 symmetry. There are 33 symmetry adapted basis functions of B3 symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.2121551491 Hartrees. NAtoms= 17 NActive= 17 NUniq= 3 SFac= 4.00D+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. GSVD: received Info= 1 from GESDD. NBasis= 135 RedAO= T EigKep= 5.44D-03 NBF= 36 33 33 33 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 36 33 33 33 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aab1817\Desktop\comp lab\project\AAB1817_NCAT_FREQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) Virtual (A1) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T1) (T2) (T1) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T1) (T2) (T1) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T1) (T2) (T1) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T1) (T2) Keep R1 ints in memory in symmetry-blocked form, NReq=52778759. 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. SCF Done: E(RB3LYP) = -214.181274874 A.U. after 7 cycles NFock= 7 Conv=0.90D-09 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.000000000 2 6 0.000000000 0.000000000 0.001394171 3 1 0.000000000 -0.000422151 -0.000177170 4 1 0.000365594 0.000211076 -0.000177170 5 1 -0.000365594 0.000211076 -0.000177170 6 6 0.000000000 -0.001314437 -0.000464724 7 1 0.000365594 0.000237396 -0.000139947 8 1 0.000000000 0.000026321 0.000457065 9 1 -0.000365594 0.000237396 -0.000139947 10 6 -0.001138336 0.000657219 -0.000464724 11 1 0.000022794 -0.000435312 -0.000139947 12 1 0.000022794 -0.000013160 0.000457065 13 1 0.000388388 0.000197915 -0.000139947 14 6 0.001138336 0.000657219 -0.000464724 15 1 -0.000388388 0.000197915 -0.000139947 16 1 -0.000022794 -0.000013160 0.000457065 17 1 -0.000022794 -0.000435312 -0.000139947 ------------------------------------------------------------------- Cartesian Forces: Max 0.001394171 RMS 0.000449184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000862660 RMS 0.000259105 Search for a local minimum. Step number 3 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.63D-04 DEPred=-1.53D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 4.40D-02 DXNew= 8.4853D-01 1.3209D-01 Trust test= 1.07D+00 RLast= 4.40D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00766 0.00766 0.00766 0.00766 0.05173 Eigenvalues --- 0.05173 0.05173 0.06162 0.06162 0.06162 Eigenvalues --- 0.06162 0.06162 0.06162 0.06162 0.06162 Eigenvalues --- 0.14437 0.14614 0.14614 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.34069 Eigenvalues --- 0.35746 0.35746 0.35746 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.40700 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-9.55698045D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.06092 -0.06092 Iteration 1 RMS(Cart)= 0.00086649 RMS(Int)= 0.00000151 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000150 ClnCor: largest displacement from symmetrization is 1.16D-08 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84927 0.00086 0.00032 0.00268 0.00300 2.85227 R2 2.84927 0.00086 0.00032 0.00268 0.00300 2.85227 R3 2.84927 0.00086 0.00032 0.00268 0.00300 2.85227 R4 2.84927 0.00086 0.00032 0.00268 0.00300 2.85227 R5 2.06144 -0.00046 0.00008 -0.00122 -0.00114 2.06031 R6 2.06144 -0.00046 0.00008 -0.00122 -0.00114 2.06031 R7 2.06144 -0.00046 0.00008 -0.00122 -0.00114 2.06031 R8 2.06144 -0.00046 0.00008 -0.00122 -0.00114 2.06031 R9 2.06144 -0.00046 0.00008 -0.00122 -0.00114 2.06031 R10 2.06144 -0.00046 0.00008 -0.00122 -0.00114 2.06031 R11 2.06144 -0.00046 0.00008 -0.00122 -0.00114 2.06031 R12 2.06144 -0.00046 0.00008 -0.00122 -0.00114 2.06031 R13 2.06144 -0.00046 0.00008 -0.00122 -0.00114 2.06031 R14 2.06144 -0.00046 0.00008 -0.00122 -0.00114 2.06031 R15 2.06144 -0.00046 0.00008 -0.00122 -0.00114 2.06031 R16 2.06144 -0.00046 0.00008 -0.00122 -0.00114 2.06031 A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A7 1.90114 -0.00003 -0.00053 -0.00014 -0.00067 1.90047 A8 1.90114 -0.00003 -0.00053 -0.00014 -0.00067 1.90047 A9 1.90114 -0.00003 -0.00053 -0.00014 -0.00067 1.90047 A10 1.92003 0.00003 0.00053 0.00014 0.00066 1.92069 A11 1.92003 0.00003 0.00053 0.00014 0.00066 1.92069 A12 1.92003 0.00003 0.00053 0.00014 0.00066 1.92069 A13 1.90114 -0.00003 -0.00053 -0.00014 -0.00067 1.90047 A14 1.90114 -0.00003 -0.00053 -0.00014 -0.00067 1.90047 A15 1.90114 -0.00003 -0.00053 -0.00014 -0.00067 1.90047 A16 1.92003 0.00003 0.00053 0.00014 0.00066 1.92069 A17 1.92003 0.00003 0.00053 0.00014 0.00066 1.92069 A18 1.92003 0.00003 0.00053 0.00014 0.00066 1.92069 A19 1.90114 -0.00003 -0.00053 -0.00014 -0.00067 1.90047 A20 1.90114 -0.00003 -0.00053 -0.00014 -0.00067 1.90047 A21 1.90114 -0.00003 -0.00053 -0.00014 -0.00067 1.90047 A22 1.92003 0.00003 0.00053 0.00014 0.00066 1.92069 A23 1.92003 0.00003 0.00053 0.00014 0.00066 1.92069 A24 1.92003 0.00003 0.00053 0.00014 0.00066 1.92069 A25 1.90114 -0.00003 -0.00053 -0.00014 -0.00067 1.90047 A26 1.90114 -0.00003 -0.00053 -0.00014 -0.00067 1.90047 A27 1.90114 -0.00003 -0.00053 -0.00014 -0.00067 1.90047 A28 1.92003 0.00003 0.00053 0.00014 0.00066 1.92069 A29 1.92003 0.00003 0.00053 0.00014 0.00066 1.92069 A30 1.92003 0.00003 0.00053 0.00014 0.00066 1.92069 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D10 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D13 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D14 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D18 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D19 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D24 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D25 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D26 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D31 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D32 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D36 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 Item Value Threshold Converged? Maximum Force 0.000863 0.000450 NO RMS Force 0.000259 0.000300 YES Maximum Displacement 0.003000 0.001800 NO RMS Displacement 0.000867 0.001200 YES Predicted change in Energy=-8.550603D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.509355 3 1 0 0.000000 1.031554 1.862312 4 1 0 -0.893352 -0.515777 1.862312 5 1 0 0.893352 -0.515777 1.862312 6 6 0 0.000000 -1.423033 -0.503118 7 1 0 -0.893352 -1.927730 -0.134492 8 1 0 0.000000 -1.411953 -1.593329 9 1 0 0.893352 -1.927730 -0.134492 10 6 0 -1.232383 0.711517 -0.503118 11 1 0 -1.222787 1.737530 -0.134492 12 1 0 -1.222787 0.705977 -1.593329 13 1 0 -2.116139 0.190200 -0.134492 14 6 0 1.232383 0.711517 -0.503118 15 1 0 2.116139 0.190200 -0.134492 16 1 0 1.222787 0.705977 -1.593329 17 1 0 1.222787 1.737530 -0.134492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509355 0.000000 3 H 2.128922 1.090267 0.000000 4 H 2.128922 1.090267 1.786704 0.000000 5 H 2.128922 1.090267 1.786704 1.786704 0.000000 6 C 1.509355 2.464766 3.408850 2.686345 2.686345 7 H 2.128922 2.686345 3.680036 2.445575 3.028720 8 H 2.128922 3.408850 4.232278 3.680036 3.680036 9 H 2.128922 2.686345 3.680036 3.028720 2.445575 10 C 1.509355 2.464766 2.686345 2.686345 3.408850 11 H 2.128922 2.686345 2.445575 3.028720 3.680036 12 H 2.128922 3.408850 3.680036 3.680036 4.232278 13 H 2.128922 2.686345 3.028720 2.445575 3.680036 14 C 1.509355 2.464766 2.686345 3.408850 2.686345 15 H 2.128922 2.686345 3.028720 3.680036 2.445575 16 H 2.128922 3.408850 3.680036 4.232278 3.680036 17 H 2.128922 2.686345 2.445575 3.680036 3.028720 6 7 8 9 10 6 C 0.000000 7 H 1.090267 0.000000 8 H 1.090267 1.786704 0.000000 9 H 1.090267 1.786704 1.786704 0.000000 10 C 2.464766 2.686345 2.686345 3.408850 0.000000 11 H 3.408850 3.680036 3.680036 4.232278 1.090267 12 H 2.686345 3.028720 2.445575 3.680036 1.090267 13 H 2.686345 2.445575 3.028720 3.680036 1.090267 14 C 2.464766 3.408850 2.686345 2.686345 2.464766 15 H 2.686345 3.680036 3.028720 2.445575 3.408850 16 H 2.686345 3.680036 2.445575 3.028720 2.686345 17 H 3.408850 4.232278 3.680036 3.680036 2.686345 11 12 13 14 15 11 H 0.000000 12 H 1.786704 0.000000 13 H 1.786704 1.786704 0.000000 14 C 2.686345 2.686345 3.408850 0.000000 15 H 3.680036 3.680036 4.232278 1.090267 0.000000 16 H 3.028720 2.445575 3.680036 1.090267 1.786704 17 H 2.445575 3.028720 3.680036 1.090267 1.786704 16 17 16 H 0.000000 17 H 1.786704 0.000000 Stoichiometry C4H12N(1+) Framework group TD[O(N),4C3(C),6SGD(H2)] Deg. of freedom 3 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 6 0 0.871426 0.871426 0.871426 3 1 0 1.496336 1.496336 0.232946 4 1 0 0.232946 1.496336 1.496336 5 1 0 1.496336 0.232946 1.496336 6 6 0 -0.871426 -0.871426 0.871426 7 1 0 -1.496336 -0.232946 1.496336 8 1 0 -1.496336 -1.496336 0.232946 9 1 0 -0.232946 -1.496336 1.496336 10 6 0 -0.871426 0.871426 -0.871426 11 1 0 -0.232946 1.496336 -1.496336 12 1 0 -1.496336 0.232946 -1.496336 13 1 0 -1.496336 1.496336 -0.232946 14 6 0 0.871426 -0.871426 -0.871426 15 1 0 1.496336 -1.496336 -0.232946 16 1 0 0.232946 -1.496336 -1.496336 17 1 0 1.496336 -0.232946 -1.496336 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6177351 4.6177351 4.6177351 Standard basis: 6-31G(d,p) (6D, 7F) There are 36 symmetry adapted cartesian basis functions of A symmetry. There are 33 symmetry adapted cartesian basis functions of B1 symmetry. There are 33 symmetry adapted cartesian basis functions of B2 symmetry. There are 33 symmetry adapted cartesian basis functions of B3 symmetry. There are 36 symmetry adapted basis functions of A symmetry. There are 33 symmetry adapted basis functions of B1 symmetry. There are 33 symmetry adapted basis functions of B2 symmetry. There are 33 symmetry adapted basis functions of B3 symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0926992450 Hartrees. NAtoms= 17 NActive= 17 NUniq= 3 SFac= 4.00D+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= 135 RedAO= T EigKep= 5.45D-03 NBF= 36 33 33 33 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 36 33 33 33 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aab1817\Desktop\comp lab\project\AAB1817_NCAT_FREQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T1) (T2) (T1) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T1) (T2) (T1) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T1) (T2) (T1) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T1) (T2) Keep R1 ints in memory in symmetry-blocked form, NReq=52778759. 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. SCF Done: E(RB3LYP) = -214.181284119 A.U. after 6 cycles NFock= 6 Conv=0.41D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.000000000 2 6 0.000000000 0.000000000 0.000108496 3 1 0.000000000 -0.000063893 -0.000024092 4 1 0.000055333 0.000031946 -0.000024092 5 1 -0.000055333 0.000031946 -0.000024092 6 6 0.000000000 -0.000102291 -0.000036165 7 1 0.000055333 0.000033363 -0.000022088 8 1 0.000000000 0.000001417 0.000068269 9 1 -0.000055333 0.000033363 -0.000022088 10 6 -0.000088587 0.000051146 -0.000036165 11 1 0.000001227 -0.000064601 -0.000022088 12 1 0.000001227 -0.000000708 0.000068269 13 1 0.000056560 0.000031238 -0.000022088 14 6 0.000088587 0.000051146 -0.000036165 15 1 -0.000056560 0.000031238 -0.000022088 16 1 -0.000001227 -0.000000708 0.000068269 17 1 -0.000001227 -0.000064601 -0.000022088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108496 RMS 0.000044948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068251 RMS 0.000027333 Search for a local minimum. Step number 4 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -9.24D-06 DEPred=-8.55D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 7.89D-03 DXNew= 8.4853D-01 2.3661D-02 Trust test= 1.08D+00 RLast= 7.89D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00766 0.00766 0.00766 0.00766 0.05173 Eigenvalues --- 0.05173 0.05173 0.06169 0.06169 0.06169 Eigenvalues --- 0.06169 0.06169 0.06169 0.06169 0.06169 Eigenvalues --- 0.14486 0.14614 0.14614 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.33787 Eigenvalues --- 0.35746 0.35746 0.35746 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37561 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.03930480D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.09528 -0.10058 0.00531 Iteration 1 RMS(Cart)= 0.00006674 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 ClnCor: largest displacement from symmetrization is 1.59D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85227 0.00004 0.00026 -0.00011 0.00015 2.85242 R2 2.85227 0.00004 0.00026 -0.00011 0.00015 2.85242 R3 2.85227 0.00004 0.00026 -0.00011 0.00015 2.85242 R4 2.85227 0.00004 0.00026 -0.00011 0.00015 2.85242 R5 2.06031 -0.00007 -0.00012 -0.00007 -0.00019 2.06012 R6 2.06031 -0.00007 -0.00012 -0.00007 -0.00019 2.06012 R7 2.06031 -0.00007 -0.00012 -0.00007 -0.00019 2.06012 R8 2.06031 -0.00007 -0.00012 -0.00007 -0.00019 2.06012 R9 2.06031 -0.00007 -0.00012 -0.00007 -0.00019 2.06012 R10 2.06031 -0.00007 -0.00012 -0.00007 -0.00019 2.06012 R11 2.06031 -0.00007 -0.00012 -0.00007 -0.00019 2.06012 R12 2.06031 -0.00007 -0.00012 -0.00007 -0.00019 2.06012 R13 2.06031 -0.00007 -0.00012 -0.00007 -0.00019 2.06012 R14 2.06031 -0.00007 -0.00012 -0.00007 -0.00019 2.06012 R15 2.06031 -0.00007 -0.00012 -0.00007 -0.00019 2.06012 R16 2.06031 -0.00007 -0.00012 -0.00007 -0.00019 2.06012 A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A7 1.90047 0.00000 -0.00002 -0.00002 -0.00004 1.90043 A8 1.90047 0.00000 -0.00002 -0.00002 -0.00004 1.90043 A9 1.90047 0.00000 -0.00002 -0.00002 -0.00004 1.90043 A10 1.92069 0.00000 0.00002 0.00002 0.00004 1.92073 A11 1.92069 0.00000 0.00002 0.00002 0.00004 1.92073 A12 1.92069 0.00000 0.00002 0.00002 0.00004 1.92073 A13 1.90047 0.00000 -0.00002 -0.00002 -0.00004 1.90043 A14 1.90047 0.00000 -0.00002 -0.00002 -0.00004 1.90043 A15 1.90047 0.00000 -0.00002 -0.00002 -0.00004 1.90043 A16 1.92069 0.00000 0.00002 0.00002 0.00004 1.92073 A17 1.92069 0.00000 0.00002 0.00002 0.00004 1.92073 A18 1.92069 0.00000 0.00002 0.00002 0.00004 1.92073 A19 1.90047 0.00000 -0.00002 -0.00002 -0.00004 1.90043 A20 1.90047 0.00000 -0.00002 -0.00002 -0.00004 1.90043 A21 1.90047 0.00000 -0.00002 -0.00002 -0.00004 1.90043 A22 1.92069 0.00000 0.00002 0.00002 0.00004 1.92073 A23 1.92069 0.00000 0.00002 0.00002 0.00004 1.92073 A24 1.92069 0.00000 0.00002 0.00002 0.00004 1.92073 A25 1.90047 0.00000 -0.00002 -0.00002 -0.00004 1.90043 A26 1.90047 0.00000 -0.00002 -0.00002 -0.00004 1.90043 A27 1.90047 0.00000 -0.00002 -0.00002 -0.00004 1.90043 A28 1.92069 0.00000 0.00002 0.00002 0.00004 1.92073 A29 1.92069 0.00000 0.00002 0.00002 0.00004 1.92073 A30 1.92069 0.00000 0.00002 0.00002 0.00004 1.92073 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D10 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D13 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D14 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D18 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D19 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D24 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D25 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D26 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D31 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D32 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D36 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.000152 0.001800 YES RMS Displacement 0.000067 0.001200 YES Predicted change in Energy=-8.919912D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5094 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5094 -DE/DX = 0.0 ! ! R3 R(1,10) 1.5094 -DE/DX = 0.0 ! ! R4 R(1,14) 1.5094 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0903 -DE/DX = -0.0001 ! ! R6 R(2,4) 1.0903 -DE/DX = -0.0001 ! ! R7 R(2,5) 1.0903 -DE/DX = -0.0001 ! ! R8 R(6,7) 1.0903 -DE/DX = -0.0001 ! ! R9 R(6,8) 1.0903 -DE/DX = -0.0001 ! ! R10 R(6,9) 1.0903 -DE/DX = -0.0001 ! ! R11 R(10,11) 1.0903 -DE/DX = -0.0001 ! ! R12 R(10,12) 1.0903 -DE/DX = -0.0001 ! ! R13 R(10,13) 1.0903 -DE/DX = -0.0001 ! ! R14 R(14,15) 1.0903 -DE/DX = -0.0001 ! ! R15 R(14,16) 1.0903 -DE/DX = -0.0001 ! ! R16 R(14,17) 1.0903 -DE/DX = -0.0001 ! ! A1 A(2,1,6) 109.4712 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.4712 -DE/DX = 0.0 ! ! A3 A(2,1,14) 109.4712 -DE/DX = 0.0 ! ! A4 A(6,1,10) 109.4712 -DE/DX = 0.0 ! ! A5 A(6,1,14) 109.4712 -DE/DX = 0.0 ! ! A6 A(10,1,14) 109.4712 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.8889 -DE/DX = 0.0 ! ! A8 A(1,2,4) 108.8889 -DE/DX = 0.0 ! ! A9 A(1,2,5) 108.8889 -DE/DX = 0.0 ! ! A10 A(3,2,4) 110.0472 -DE/DX = 0.0 ! ! A11 A(3,2,5) 110.0472 -DE/DX = 0.0 ! ! A12 A(4,2,5) 110.0472 -DE/DX = 0.0 ! ! A13 A(1,6,7) 108.8889 -DE/DX = 0.0 ! ! A14 A(1,6,8) 108.8889 -DE/DX = 0.0 ! ! A15 A(1,6,9) 108.8889 -DE/DX = 0.0 ! ! A16 A(7,6,8) 110.0472 -DE/DX = 0.0 ! ! A17 A(7,6,9) 110.0472 -DE/DX = 0.0 ! ! A18 A(8,6,9) 110.0472 -DE/DX = 0.0 ! ! A19 A(1,10,11) 108.8889 -DE/DX = 0.0 ! ! A20 A(1,10,12) 108.8889 -DE/DX = 0.0 ! ! A21 A(1,10,13) 108.8889 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.0472 -DE/DX = 0.0 ! ! A23 A(11,10,13) 110.0472 -DE/DX = 0.0 ! ! A24 A(12,10,13) 110.0472 -DE/DX = 0.0 ! ! A25 A(1,14,15) 108.8889 -DE/DX = 0.0 ! ! A26 A(1,14,16) 108.8889 -DE/DX = 0.0 ! ! A27 A(1,14,17) 108.8889 -DE/DX = 0.0 ! ! A28 A(15,14,16) 110.0472 -DE/DX = 0.0 ! ! A29 A(15,14,17) 110.0472 -DE/DX = 0.0 ! ! A30 A(16,14,17) 110.0472 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -60.0 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 60.0 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) -60.0 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 60.0 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) 180.0 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) 60.0 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 180.0 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) -60.0 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 60.0 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) 180.0 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) -60.0 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -60.0 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 60.0 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) 180.0 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 180.0 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) -60.0 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) 60.0 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) 60.0 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) 180.0 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) -60.0 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 180.0 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) -60.0 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) 60.0 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -60.0 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 60.0 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 180.0 -DE/DX = 0.0 ! ! D28 D(2,1,14,15) 60.0 -DE/DX = 0.0 ! ! D29 D(2,1,14,16) 180.0 -DE/DX = 0.0 ! ! D30 D(2,1,14,17) -60.0 -DE/DX = 0.0 ! ! D31 D(6,1,14,15) -60.0 -DE/DX = 0.0 ! ! D32 D(6,1,14,16) 60.0 -DE/DX = 0.0 ! ! D33 D(6,1,14,17) 180.0 -DE/DX = 0.0 ! ! D34 D(10,1,14,15) 180.0 -DE/DX = 0.0 ! ! D35 D(10,1,14,16) -60.0 -DE/DX = 0.0 ! ! D36 D(10,1,14,17) 60.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.509355 3 1 0 0.000000 1.031554 1.862312 4 1 0 -0.893352 -0.515777 1.862312 5 1 0 0.893352 -0.515777 1.862312 6 6 0 0.000000 -1.423033 -0.503118 7 1 0 -0.893352 -1.927730 -0.134492 8 1 0 0.000000 -1.411953 -1.593329 9 1 0 0.893352 -1.927730 -0.134492 10 6 0 -1.232383 0.711517 -0.503118 11 1 0 -1.222787 1.737530 -0.134492 12 1 0 -1.222787 0.705977 -1.593329 13 1 0 -2.116139 0.190200 -0.134492 14 6 0 1.232383 0.711517 -0.503118 15 1 0 2.116139 0.190200 -0.134492 16 1 0 1.222787 0.705977 -1.593329 17 1 0 1.222787 1.737530 -0.134492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509355 0.000000 3 H 2.128922 1.090267 0.000000 4 H 2.128922 1.090267 1.786704 0.000000 5 H 2.128922 1.090267 1.786704 1.786704 0.000000 6 C 1.509355 2.464766 3.408850 2.686345 2.686345 7 H 2.128922 2.686345 3.680036 2.445575 3.028720 8 H 2.128922 3.408850 4.232278 3.680036 3.680036 9 H 2.128922 2.686345 3.680036 3.028720 2.445575 10 C 1.509355 2.464766 2.686345 2.686345 3.408850 11 H 2.128922 2.686345 2.445575 3.028720 3.680036 12 H 2.128922 3.408850 3.680036 3.680036 4.232278 13 H 2.128922 2.686345 3.028720 2.445575 3.680036 14 C 1.509355 2.464766 2.686345 3.408850 2.686345 15 H 2.128922 2.686345 3.028720 3.680036 2.445575 16 H 2.128922 3.408850 3.680036 4.232278 3.680036 17 H 2.128922 2.686345 2.445575 3.680036 3.028720 6 7 8 9 10 6 C 0.000000 7 H 1.090267 0.000000 8 H 1.090267 1.786704 0.000000 9 H 1.090267 1.786704 1.786704 0.000000 10 C 2.464766 2.686345 2.686345 3.408850 0.000000 11 H 3.408850 3.680036 3.680036 4.232278 1.090267 12 H 2.686345 3.028720 2.445575 3.680036 1.090267 13 H 2.686345 2.445575 3.028720 3.680036 1.090267 14 C 2.464766 3.408850 2.686345 2.686345 2.464766 15 H 2.686345 3.680036 3.028720 2.445575 3.408850 16 H 2.686345 3.680036 2.445575 3.028720 2.686345 17 H 3.408850 4.232278 3.680036 3.680036 2.686345 11 12 13 14 15 11 H 0.000000 12 H 1.786704 0.000000 13 H 1.786704 1.786704 0.000000 14 C 2.686345 2.686345 3.408850 0.000000 15 H 3.680036 3.680036 4.232278 1.090267 0.000000 16 H 3.028720 2.445575 3.680036 1.090267 1.786704 17 H 2.445575 3.028720 3.680036 1.090267 1.786704 16 17 16 H 0.000000 17 H 1.786704 0.000000 Stoichiometry C4H12N(1+) Framework group TD[O(N),4C3(C),6SGD(H2)] Deg. of freedom 3 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 6 0 0.871426 0.871426 0.871426 3 1 0 1.496336 1.496336 0.232946 4 1 0 0.232946 1.496336 1.496336 5 1 0 1.496336 0.232946 1.496336 6 6 0 -0.871426 -0.871426 0.871426 7 1 0 -1.496336 -0.232946 1.496336 8 1 0 -1.496336 -1.496336 0.232946 9 1 0 -0.232946 -1.496336 1.496336 10 6 0 -0.871426 0.871426 -0.871426 11 1 0 -0.232946 1.496336 -1.496336 12 1 0 -1.496336 0.232946 -1.496336 13 1 0 -1.496336 1.496336 -0.232946 14 6 0 0.871426 -0.871426 -0.871426 15 1 0 1.496336 -1.496336 -0.232946 16 1 0 0.232946 -1.496336 -1.496336 17 1 0 1.496336 -0.232946 -1.496336 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6177351 4.6177351 4.6177351 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (A1) (T2) (T2) (T2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.64880 -10.41437 -10.41437 -10.41437 -10.41435 Alpha occ. eigenvalues -- -1.19650 -0.92555 -0.92555 -0.92555 -0.80743 Alpha occ. eigenvalues -- -0.69896 -0.69896 -0.69896 -0.62245 -0.62245 Alpha occ. eigenvalues -- -0.58032 -0.58032 -0.58032 -0.57934 -0.57934 Alpha occ. eigenvalues -- -0.57934 Alpha virt. eigenvalues -- -0.13303 -0.06861 -0.06665 -0.06665 -0.06665 Alpha virt. eigenvalues -- -0.02631 -0.02631 -0.02631 -0.01166 -0.01166 Alpha virt. eigenvalues -- -0.00427 -0.00427 -0.00427 0.03884 0.03884 Alpha virt. eigenvalues -- 0.03884 0.29167 0.29167 0.29167 0.29683 Alpha virt. eigenvalues -- 0.29683 0.37134 0.44841 0.44841 0.44841 Alpha virt. eigenvalues -- 0.54823 0.54823 0.54823 0.62478 0.62478 Alpha virt. eigenvalues -- 0.62478 0.67852 0.67852 0.67852 0.67960 Alpha virt. eigenvalues -- 0.72999 0.73113 0.73113 0.73113 0.73820 Alpha virt. eigenvalues -- 0.73820 0.77908 0.77908 0.77908 1.03588 Alpha virt. eigenvalues -- 1.03588 1.27499 1.27499 1.27499 1.30290 Alpha virt. eigenvalues -- 1.30290 1.30290 1.58820 1.61886 1.61886 Alpha virt. eigenvalues -- 1.61886 1.63903 1.63903 1.69280 1.69280 Alpha virt. eigenvalues -- 1.69280 1.82218 1.82218 1.82218 1.83656 Alpha virt. eigenvalues -- 1.86845 1.86845 1.86845 1.90601 1.91305 Alpha virt. eigenvalues -- 1.91305 1.91305 1.92354 1.92354 2.10491 Alpha virt. eigenvalues -- 2.10491 2.10491 2.21815 2.21815 2.21815 Alpha virt. eigenvalues -- 2.40714 2.40714 2.44135 2.44135 2.44135 Alpha virt. eigenvalues -- 2.47225 2.47827 2.47827 2.47827 2.66388 Alpha virt. eigenvalues -- 2.66388 2.66388 2.71253 2.71253 2.75262 Alpha virt. eigenvalues -- 2.75262 2.75262 2.95956 3.03736 3.03736 Alpha virt. eigenvalues -- 3.03736 3.20504 3.20504 3.20504 3.23309 Alpha virt. eigenvalues -- 3.23309 3.23309 3.32435 3.32435 3.96334 Alpha virt. eigenvalues -- 4.31133 4.33174 4.33174 4.33174 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -14.64880 -10.41437 -10.41437 -10.41437 -10.41435 1 1 N 1S 0.99272 0.00000 0.00000 0.00000 -0.00006 2 2S 0.03465 0.00000 0.00000 0.00000 0.00050 3 2PX 0.00000 0.00002 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00002 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00002 0.00000 6 3S 0.00362 0.00000 0.00000 0.00000 0.00109 7 3PX 0.00000 0.00068 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00068 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00068 0.00000 10 4XX -0.00835 0.00000 0.00000 0.00000 -0.00024 11 4YY -0.00835 0.00000 0.00000 0.00000 -0.00024 12 4ZZ -0.00835 0.00000 0.00000 0.00000 -0.00024 13 4XY 0.00000 0.00000 0.00000 -0.00035 0.00000 14 4XZ 0.00000 0.00000 -0.00035 0.00000 0.00000 15 4YZ 0.00000 -0.00035 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.49653 0.49653 0.49653 0.49637 17 2S -0.00003 0.02514 0.02514 0.02514 0.02434 18 2PX -0.00016 -0.00037 -0.00021 -0.00021 -0.00021 19 2PY -0.00016 -0.00021 -0.00037 -0.00021 -0.00021 20 2PZ -0.00016 -0.00021 -0.00021 -0.00037 -0.00021 21 3S -0.00017 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0.00082 0.00107 134 3PY -0.00010 0.00113 0.00056 -0.00005 0.00056 135 3PZ -0.00008 0.00097 0.00107 0.00082 -0.00002 111 112 113 114 115 111 3S 0.29853 112 3PX 0.00000 0.07121 113 3PY 0.00000 0.00000 0.07121 114 3PZ 0.00000 0.00000 0.00000 0.07121 115 4XX -0.00426 0.00000 0.00000 0.00000 0.00056 116 4YY -0.00426 0.00000 0.00000 0.00000 0.00007 117 4ZZ -0.00426 0.00000 0.00000 0.00000 0.00007 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 15 H 1S 0.04380 0.01813 0.01813 0.02592 -0.00084 122 2S 0.02314 0.01518 0.01518 0.02132 -0.00048 123 3PX 0.00053 0.00007 0.00024 0.00019 0.00000 124 3PY 0.00053 0.00024 0.00007 0.00019 -0.00004 125 3PZ 0.00069 0.00009 0.00009 0.00004 -0.00003 126 16 H 1S 0.04380 0.02592 0.01813 0.01813 -0.00027 127 2S 0.02314 0.02132 0.01518 0.01518 -0.00003 128 3PX 0.00069 0.00004 0.00009 0.00009 0.00000 129 3PY 0.00053 0.00019 0.00007 0.00024 -0.00002 130 3PZ 0.00053 0.00019 0.00024 0.00007 -0.00002 131 17 H 1S 0.04380 0.01813 0.02592 0.01813 -0.00084 132 2S 0.02314 0.01518 0.02132 0.01518 -0.00048 133 3PX 0.00053 0.00007 0.00019 0.00024 0.00000 134 3PY 0.00069 0.00009 0.00004 0.00009 -0.00003 135 3PZ 0.00053 0.00024 0.00019 0.00007 -0.00004 116 117 118 119 120 116 4YY 0.00056 117 4ZZ 0.00007 0.00056 118 4XY 0.00000 0.00000 0.00150 119 4XZ 0.00000 0.00000 0.00000 0.00150 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00150 121 15 H 1S -0.00084 -0.00027 0.00141 0.00165 0.00165 122 2S -0.00048 -0.00003 0.00027 0.00030 0.00030 123 3PX -0.00004 -0.00002 0.00001 0.00001 -0.00002 124 3PY 0.00000 -0.00002 0.00001 -0.00002 0.00001 125 3PZ -0.00003 0.00000 -0.00004 0.00001 0.00001 126 16 H 1S -0.00084 -0.00084 0.00165 0.00165 0.00141 127 2S -0.00048 -0.00048 0.00030 0.00030 0.00027 128 3PX -0.00003 -0.00003 0.00001 0.00001 -0.00004 129 3PY 0.00000 -0.00004 0.00001 -0.00002 0.00001 130 3PZ -0.00004 0.00000 -0.00002 0.00001 0.00001 131 17 H 1S -0.00027 -0.00084 0.00165 0.00141 0.00165 132 2S -0.00003 -0.00048 0.00030 0.00027 0.00030 133 3PX -0.00002 -0.00004 0.00001 0.00001 -0.00002 134 3PY 0.00000 -0.00003 0.00001 -0.00004 0.00001 135 3PZ -0.00002 0.00000 -0.00002 0.00001 0.00001 121 122 123 124 125 121 15 H 1S 0.21392 122 2S 0.09196 0.10135 123 3PX 0.00000 0.00000 0.00026 124 3PY 0.00000 0.00000 0.00000 0.00026 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00021 126 16 H 1S -0.00040 -0.00527 0.00004 0.00000 0.00004 127 2S -0.00527 -0.01262 0.00009 0.00000 0.00008 128 3PX 0.00004 0.00008 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00004 0.00009 0.00000 0.00000 0.00000 131 17 H 1S -0.00040 -0.00527 0.00000 0.00004 0.00004 132 2S -0.00527 -0.01262 0.00000 0.00009 0.00008 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00004 0.00008 0.00000 0.00000 0.00000 135 3PZ 0.00004 0.00009 0.00000 0.00000 0.00000 126 127 128 129 130 126 16 H 1S 0.21392 127 2S 0.09196 0.10135 128 3PX 0.00000 0.00000 0.00021 129 3PY 0.00000 0.00000 0.00000 0.00026 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 131 17 H 1S -0.00040 -0.00527 0.00004 0.00004 0.00000 132 2S -0.00527 -0.01262 0.00008 0.00009 0.00000 133 3PX 0.00004 0.00009 0.00000 0.00000 0.00000 134 3PY 0.00004 0.00008 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 132 133 134 135 131 17 H 1S 0.21392 132 2S 0.09196 0.10135 133 3PX 0.00000 0.00000 0.00026 134 3PY 0.00000 0.00000 0.00000 0.00021 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 Gross orbital populations: 1 1 1 N 1S 1.99176 2 2S 0.77961 3 2PX 0.82473 4 2PY 0.82473 5 2PZ 0.82473 6 3S 0.88666 7 3PX 0.41425 8 3PY 0.41425 9 3PZ 0.41425 10 4XX -0.00508 11 4YY -0.00508 12 4ZZ -0.00508 13 4XY 0.01243 14 4XZ 0.01243 15 4YZ 0.01243 16 2 C 1S 1.99207 17 2S 0.69481 18 2PX 0.69693 19 2PY 0.69693 20 2PZ 0.69693 21 3S 0.60783 22 3PX 0.27017 23 3PY 0.27017 24 3PZ 0.27017 25 4XX -0.01202 26 4YY -0.01202 27 4ZZ -0.01202 28 4XY 0.01189 29 4XZ 0.01189 30 4YZ 0.01189 31 3 H 1S 0.52573 32 2S 0.28078 33 3PX 0.00420 34 3PY 0.00420 35 3PZ 0.00345 36 4 H 1S 0.52573 37 2S 0.28078 38 3PX 0.00345 39 3PY 0.00420 40 3PZ 0.00420 41 5 H 1S 0.52573 42 2S 0.28078 43 3PX 0.00420 44 3PY 0.00345 45 3PZ 0.00420 46 6 C 1S 1.99207 47 2S 0.69481 48 2PX 0.69693 49 2PY 0.69693 50 2PZ 0.69693 51 3S 0.60783 52 3PX 0.27017 53 3PY 0.27017 54 3PZ 0.27017 55 4XX -0.01202 56 4YY -0.01202 57 4ZZ -0.01202 58 4XY 0.01189 59 4XZ 0.01189 60 4YZ 0.01189 61 7 H 1S 0.52573 62 2S 0.28078 63 3PX 0.00420 64 3PY 0.00345 65 3PZ 0.00420 66 8 H 1S 0.52573 67 2S 0.28078 68 3PX 0.00420 69 3PY 0.00420 70 3PZ 0.00345 71 9 H 1S 0.52573 72 2S 0.28078 73 3PX 0.00345 74 3PY 0.00420 75 3PZ 0.00420 76 10 C 1S 1.99207 77 2S 0.69481 78 2PX 0.69693 79 2PY 0.69693 80 2PZ 0.69693 81 3S 0.60783 82 3PX 0.27017 83 3PY 0.27017 84 3PZ 0.27017 85 4XX -0.01202 86 4YY -0.01202 87 4ZZ -0.01202 88 4XY 0.01189 89 4XZ 0.01189 90 4YZ 0.01189 91 11 H 1S 0.52573 92 2S 0.28078 93 3PX 0.00345 94 3PY 0.00420 95 3PZ 0.00420 96 12 H 1S 0.52573 97 2S 0.28078 98 3PX 0.00420 99 3PY 0.00345 100 3PZ 0.00420 101 13 H 1S 0.52573 102 2S 0.28078 103 3PX 0.00420 104 3PY 0.00420 105 3PZ 0.00345 106 14 C 1S 1.99207 107 2S 0.69481 108 2PX 0.69693 109 2PY 0.69693 110 2PZ 0.69693 111 3S 0.60783 112 3PX 0.27017 113 3PY 0.27017 114 3PZ 0.27017 115 4XX -0.01202 116 4YY -0.01202 117 4ZZ -0.01202 118 4XY 0.01189 119 4XZ 0.01189 120 4YZ 0.01189 121 15 H 1S 0.52573 122 2S 0.28078 123 3PX 0.00420 124 3PY 0.00420 125 3PZ 0.00345 126 16 H 1S 0.52573 127 2S 0.28078 128 3PX 0.00345 129 3PY 0.00420 130 3PZ 0.00420 131 17 H 1S 0.52573 132 2S 0.28078 133 3PX 0.00420 134 3PY 0.00345 135 3PZ 0.00420 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.780469 0.240673 -0.028843 -0.028843 -0.028843 0.240673 2 C 0.240673 4.928780 0.390107 0.390107 0.390107 -0.045934 3 H -0.028843 0.390107 0.499912 -0.023032 -0.023032 0.003863 4 H -0.028843 0.390107 -0.023032 0.499912 -0.023032 -0.002992 5 H -0.028843 0.390107 -0.023032 -0.023032 0.499912 -0.002992 6 C 0.240673 -0.045934 0.003863 -0.002992 -0.002992 4.928780 7 H -0.028843 -0.002992 0.000010 0.003157 -0.000389 0.390107 8 H -0.028843 0.003863 -0.000192 0.000010 0.000010 0.390107 9 H -0.028843 -0.002992 0.000010 -0.000389 0.003157 0.390107 10 C 0.240673 -0.045934 -0.002992 -0.002992 0.003863 -0.045934 11 H -0.028843 -0.002992 0.003157 -0.000389 0.000010 0.003863 12 H -0.028843 0.003863 0.000010 0.000010 -0.000192 -0.002992 13 H -0.028843 -0.002992 -0.000389 0.003157 0.000010 -0.002992 14 C 0.240673 -0.045934 -0.002992 0.003863 -0.002992 -0.045934 15 H -0.028843 -0.002992 -0.000389 0.000010 0.003157 -0.002992 16 H -0.028843 0.003863 0.000010 -0.000192 0.000010 -0.002992 17 H -0.028843 -0.002992 0.003157 0.000010 -0.000389 0.003863 7 8 9 10 11 12 1 N -0.028843 -0.028843 -0.028843 0.240673 -0.028843 -0.028843 2 C -0.002992 0.003863 -0.002992 -0.045934 -0.002992 0.003863 3 H 0.000010 -0.000192 0.000010 -0.002992 0.003157 0.000010 4 H 0.003157 0.000010 -0.000389 -0.002992 -0.000389 0.000010 5 H -0.000389 0.000010 0.003157 0.003863 0.000010 -0.000192 6 C 0.390107 0.390107 0.390107 -0.045934 0.003863 -0.002992 7 H 0.499912 -0.023032 -0.023032 -0.002992 0.000010 -0.000389 8 H -0.023032 0.499912 -0.023032 -0.002992 0.000010 0.003157 9 H -0.023032 -0.023032 0.499912 0.003863 -0.000192 0.000010 10 C -0.002992 -0.002992 0.003863 4.928780 0.390107 0.390107 11 H 0.000010 0.000010 -0.000192 0.390107 0.499912 -0.023032 12 H -0.000389 0.003157 0.000010 0.390107 -0.023032 0.499912 13 H 0.003157 -0.000389 0.000010 0.390107 -0.023032 -0.023032 14 C 0.003863 -0.002992 -0.002992 -0.045934 -0.002992 -0.002992 15 H 0.000010 -0.000389 0.003157 0.003863 0.000010 0.000010 16 H 0.000010 0.003157 -0.000389 -0.002992 -0.000389 0.003157 17 H -0.000192 0.000010 0.000010 -0.002992 0.003157 -0.000389 13 14 15 16 17 1 N -0.028843 0.240673 -0.028843 -0.028843 -0.028843 2 C -0.002992 -0.045934 -0.002992 0.003863 -0.002992 3 H -0.000389 -0.002992 -0.000389 0.000010 0.003157 4 H 0.003157 0.003863 0.000010 -0.000192 0.000010 5 H 0.000010 -0.002992 0.003157 0.000010 -0.000389 6 C -0.002992 -0.045934 -0.002992 -0.002992 0.003863 7 H 0.003157 0.003863 0.000010 0.000010 -0.000192 8 H -0.000389 -0.002992 -0.000389 0.003157 0.000010 9 H 0.000010 -0.002992 0.003157 -0.000389 0.000010 10 C 0.390107 -0.045934 0.003863 -0.002992 -0.002992 11 H -0.023032 -0.002992 0.000010 -0.000389 0.003157 12 H -0.023032 -0.002992 0.000010 0.003157 -0.000389 13 H 0.499912 0.003863 -0.000192 0.000010 0.000010 14 C 0.003863 4.928780 0.390107 0.390107 0.390107 15 H -0.000192 0.390107 0.499912 -0.023032 -0.023032 16 H 0.000010 0.390107 -0.023032 0.499912 -0.023032 17 H 0.000010 0.390107 -0.023032 -0.023032 0.499912 Mulliken charges: 1 1 N -0.397041 2 C -0.195609 3 H 0.181623 4 H 0.181623 5 H 0.181623 6 C -0.195609 7 H 0.181623 8 H 0.181623 9 H 0.181623 10 C -0.195609 11 H 0.181623 12 H 0.181623 13 H 0.181623 14 C -0.195609 15 H 0.181623 16 H 0.181623 17 H 0.181623 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.397041 2 C 0.349260 6 C 0.349260 10 C 0.349260 14 C 0.349260 Electronic spatial extent (au): = 447.1040 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.8389 YY= -25.8389 ZZ= -25.8389 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.9829 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.0921 YYYY= -181.0921 ZZZZ= -181.0921 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.9832 XXZZ= -53.9832 YYZZ= -53.9832 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.130926992450D+02 E-N=-9.116450368484D+02 KE= 2.120109062929D+02 Symmetry A KE= 8.621727061331D+01 Symmetry B1 KE= 4.193121189320D+01 Symmetry B2 KE= 4.193121189320D+01 Symmetry B3 KE= 4.193121189320D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.648803 21.960527 2 (T2)--O -10.414370 15.884884 3 (T2)--O -10.414370 15.884884 4 (T2)--O -10.414370 15.884884 5 (A1)--O -10.414352 15.880954 6 (A1)--O -1.196503 1.779512 7 (T2)--O -0.925554 1.425125 8 (T2)--O -0.925554 1.425125 9 (T2)--O -0.925554 1.425125 10 (A1)--O -0.807429 1.477355 11 (T2)--O -0.698961 1.209851 12 (T2)--O -0.698961 1.209851 13 (T2)--O -0.698961 1.209851 14 (E)--O -0.622454 1.005144 15 (E)--O -0.622454 1.005144 16 (T1)--O -0.580320 1.123450 17 (T1)--O -0.580320 1.123450 18 (T1)--O -0.580320 1.123450 19 (T2)--O -0.579340 1.322295 20 (T2)--O -0.579340 1.322295 21 (T2)--O -0.579340 1.322295 22 (A1)--V -0.133029 1.097309 23 (A1)--V -0.068609 1.894417 24 (T2)--V -0.066647 1.236653 25 (T2)--V -0.066647 1.236653 26 (T2)--V -0.066647 1.236653 27 (T2)--V -0.026312 1.422649 28 (T2)--V -0.026312 1.422649 29 (T2)--V -0.026312 1.422649 30 (E)--V -0.011657 0.925649 31 (E)--V -0.011657 0.925649 32 (T2)--V -0.004265 1.251476 33 (T2)--V -0.004265 1.251476 34 (T2)--V -0.004265 1.251476 35 (T1)--V 0.038841 1.082534 36 (T1)--V 0.038841 1.082534 37 (T1)--V 0.038841 1.082534 38 (T2)--V 0.291672 1.860906 39 (T2)--V 0.291672 1.860906 40 (T2)--V 0.291672 1.860906 41 (E)--V 0.296826 1.612303 42 (E)--V 0.296826 1.612303 43 (A1)--V 0.371343 2.562392 44 (T2)--V 0.448413 1.799393 45 (T2)--V 0.448413 1.799393 46 (T2)--V 0.448413 1.799393 47 (T2)--V 0.548225 2.690341 48 (T2)--V 0.548225 2.690341 49 (T2)--V 0.548225 2.690341 50 (T1)--V 0.624778 2.185078 51 (T1)--V 0.624778 2.185078 52 (T1)--V 0.624778 2.185078 53 (T1)--V 0.678516 2.038396 54 (T1)--V 0.678516 2.038396 55 (T1)--V 0.678516 2.038396 56 (A1)--V 0.679599 2.465870 57 (A1)--V 0.729989 2.007715 58 (T2)--V 0.731132 2.542674 59 (T2)--V 0.731132 2.542674 60 (T2)--V 0.731132 2.542674 61 (E)--V 0.738197 2.409506 62 (E)--V 0.738197 2.409506 63 (T2)--V 0.779083 2.514787 64 (T2)--V 0.779083 2.514787 65 (T2)--V 0.779083 2.514787 66 (E)--V 1.035885 2.366884 67 (E)--V 1.035885 2.366884 68 (T2)--V 1.274990 2.475911 69 (T2)--V 1.274990 2.475911 70 (T2)--V 1.274990 2.475911 71 (T1)--V 1.302900 2.559975 72 (T1)--V 1.302900 2.559975 73 (T1)--V 1.302900 2.559975 74 (A1)--V 1.588200 3.270518 75 (T2)--V 1.618863 3.118381 76 (T2)--V 1.618863 3.118381 77 (T2)--V 1.618863 3.118381 78 (E)--V 1.639027 2.948481 79 (E)--V 1.639027 2.948481 80 (T2)--V 1.692805 3.372497 81 (T2)--V 1.692805 3.372497 82 (T2)--V 1.692805 3.372497 83 (T1)--V 1.822184 2.892595 84 (T1)--V 1.822184 2.892595 85 (T1)--V 1.822184 2.892595 86 (A2)--V 1.836558 2.834188 87 (T2)--V 1.868450 3.234791 88 (T2)--V 1.868450 3.234791 89 (T2)--V 1.868450 3.234791 90 (A1)--V 1.906008 3.698958 91 (T1)--V 1.913051 3.202156 92 (T1)--V 1.913051 3.202156 93 (T1)--V 1.913051 3.202156 94 (E)--V 1.923537 3.138689 95 (E)--V 1.923537 3.138689 96 (T2)--V 2.104907 3.465448 97 (T2)--V 2.104907 3.465448 98 (T2)--V 2.104907 3.465448 99 (T1)--V 2.218155 3.347274 100 (T1)--V 2.218155 3.347274 101 (T1)--V 2.218155 3.347274 102 (E)--V 2.407140 3.679459 103 (E)--V 2.407140 3.679459 104 (T2)--V 2.441352 3.627411 105 (T2)--V 2.441352 3.627411 106 (T2)--V 2.441352 3.627411 107 (A1)--V 2.472252 3.568527 108 (T2)--V 2.478268 3.769324 109 (T2)--V 2.478268 3.769324 110 (T2)--V 2.478268 3.769324 111 (T1)--V 2.663877 3.788207 112 (T1)--V 2.663877 3.788207 113 (T1)--V 2.663877 3.788207 114 (E)--V 2.712532 4.020568 115 (E)--V 2.712532 4.020568 116 (T2)--V 2.752621 4.201842 117 (T2)--V 2.752621 4.201842 118 (T2)--V 2.752621 4.201842 119 (A1)--V 2.959563 4.909064 120 (T2)--V 3.037357 4.950936 121 (T2)--V 3.037357 4.950936 122 (T2)--V 3.037357 4.950936 123 (T1)--V 3.205041 5.056075 124 (T1)--V 3.205041 5.056075 125 (T1)--V 3.205041 5.056075 126 (T2)--V 3.233088 5.098582 127 (T2)--V 3.233088 5.098582 128 (T2)--V 3.233088 5.098582 129 (E)--V 3.324349 5.146640 130 (E)--V 3.324349 5.146640 131 (A1)--V 3.963338 10.541551 132 (A1)--V 4.311334 10.095321 133 (T2)--V 4.331736 10.115414 134 (T2)--V 4.331736 10.115414 135 (T2)--V 4.331736 10.115414 Total kinetic energy from orbitals= 2.120109062929D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Optimisation and frequency analysis for N(CH3)4 + trial 1 Storage needed: 55694 in NPA, 73609 in NBO ( 805304753 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99950 -14.47971 2 N 1 S Val( 2S) 1.25371 -0.81909 3 N 1 S Ryd( 3S) 0.00062 1.57284 4 N 1 S Ryd( 4S) 0.00000 3.84426 5 N 1 px Val( 2p) 1.34533 -0.49712 6 N 1 px Ryd( 3p) 0.00024 0.77519 7 N 1 py Val( 2p) 1.34533 -0.49712 8 N 1 py Ryd( 3p) 0.00024 0.77519 9 N 1 pz Val( 2p) 1.34533 -0.49712 10 N 1 pz Ryd( 3p) 0.00024 0.77519 11 N 1 dxy Ryd( 3d) 0.00106 2.14143 12 N 1 dxz Ryd( 3d) 0.00106 2.14143 13 N 1 dyz Ryd( 3d) 0.00106 2.14143 14 N 1 dx2y2 Ryd( 3d) 0.00070 1.71283 15 N 1 dz2 Ryd( 3d) 0.00070 1.71283 16 C 2 S Cor( 1S) 1.99947 -10.29169 17 C 2 S Val( 2S) 1.11521 -0.47644 18 C 2 S Ryd( 3S) 0.00132 1.10842 19 C 2 S Ryd( 4S) 0.00001 4.13164 20 C 2 px Val( 2p) 1.11810 -0.28839 21 C 2 px Ryd( 3p) 0.00313 0.48244 22 C 2 py Val( 2p) 1.11810 -0.28839 23 C 2 py Ryd( 3p) 0.00313 0.48244 24 C 2 pz Val( 2p) 1.11810 -0.28839 25 C 2 pz Ryd( 3p) 0.00313 0.48244 26 C 2 dxy Ryd( 3d) 0.00114 2.26496 27 C 2 dxz Ryd( 3d) 0.00114 2.26496 28 C 2 dyz Ryd( 3d) 0.00114 2.26496 29 C 2 dx2y2 Ryd( 3d) 0.00017 1.85419 30 C 2 dz2 Ryd( 3d) 0.00017 1.85419 31 H 3 S Val( 1S) 0.72991 -0.09199 32 H 3 S Ryd( 2S) 0.00050 0.47461 33 H 3 px Ryd( 2p) 0.00019 2.37447 34 H 3 py Ryd( 2p) 0.00019 2.37447 35 H 3 pz Ryd( 2p) 0.00012 2.35327 36 H 4 S Val( 1S) 0.72991 -0.09199 37 H 4 S Ryd( 2S) 0.00050 0.47461 38 H 4 px Ryd( 2p) 0.00012 2.35327 39 H 4 py Ryd( 2p) 0.00019 2.37447 40 H 4 pz Ryd( 2p) 0.00019 2.37447 41 H 5 S Val( 1S) 0.72991 -0.09199 42 H 5 S Ryd( 2S) 0.00050 0.47461 43 H 5 px Ryd( 2p) 0.00019 2.37447 44 H 5 py Ryd( 2p) 0.00012 2.35327 45 H 5 pz Ryd( 2p) 0.00019 2.37447 46 C 6 S Cor( 1S) 1.99947 -10.29169 47 C 6 S Val( 2S) 1.11521 -0.47644 48 C 6 S Ryd( 3S) 0.00132 1.10842 49 C 6 S Ryd( 4S) 0.00001 4.13164 50 C 6 px Val( 2p) 1.11810 -0.28839 51 C 6 px Ryd( 3p) 0.00313 0.48244 52 C 6 py Val( 2p) 1.11810 -0.28839 53 C 6 py Ryd( 3p) 0.00313 0.48244 54 C 6 pz Val( 2p) 1.11810 -0.28839 55 C 6 pz Ryd( 3p) 0.00313 0.48244 56 C 6 dxy Ryd( 3d) 0.00114 2.26496 57 C 6 dxz Ryd( 3d) 0.00114 2.26496 58 C 6 dyz Ryd( 3d) 0.00114 2.26496 59 C 6 dx2y2 Ryd( 3d) 0.00017 1.85419 60 C 6 dz2 Ryd( 3d) 0.00017 1.85419 61 H 7 S Val( 1S) 0.72991 -0.09199 62 H 7 S Ryd( 2S) 0.00050 0.47461 63 H 7 px Ryd( 2p) 0.00019 2.37447 64 H 7 py Ryd( 2p) 0.00012 2.35327 65 H 7 pz Ryd( 2p) 0.00019 2.37447 66 H 8 S Val( 1S) 0.72991 -0.09199 67 H 8 S Ryd( 2S) 0.00050 0.47461 68 H 8 px Ryd( 2p) 0.00019 2.37447 69 H 8 py Ryd( 2p) 0.00019 2.37447 70 H 8 pz Ryd( 2p) 0.00012 2.35327 71 H 9 S Val( 1S) 0.72991 -0.09199 72 H 9 S Ryd( 2S) 0.00050 0.47461 73 H 9 px Ryd( 2p) 0.00012 2.35327 74 H 9 py Ryd( 2p) 0.00019 2.37447 75 H 9 pz Ryd( 2p) 0.00019 2.37447 76 C 10 S Cor( 1S) 1.99947 -10.29169 77 C 10 S Val( 2S) 1.11521 -0.47644 78 C 10 S Ryd( 3S) 0.00132 1.10842 79 C 10 S Ryd( 4S) 0.00001 4.13164 80 C 10 px Val( 2p) 1.11810 -0.28839 81 C 10 px Ryd( 3p) 0.00313 0.48244 82 C 10 py Val( 2p) 1.11810 -0.28839 83 C 10 py Ryd( 3p) 0.00313 0.48244 84 C 10 pz Val( 2p) 1.11810 -0.28839 85 C 10 pz Ryd( 3p) 0.00313 0.48244 86 C 10 dxy Ryd( 3d) 0.00114 2.26496 87 C 10 dxz Ryd( 3d) 0.00114 2.26496 88 C 10 dyz Ryd( 3d) 0.00114 2.26496 89 C 10 dx2y2 Ryd( 3d) 0.00017 1.85419 90 C 10 dz2 Ryd( 3d) 0.00017 1.85419 91 H 11 S Val( 1S) 0.72991 -0.09199 92 H 11 S Ryd( 2S) 0.00050 0.47461 93 H 11 px Ryd( 2p) 0.00012 2.35327 94 H 11 py Ryd( 2p) 0.00019 2.37447 95 H 11 pz Ryd( 2p) 0.00019 2.37447 96 H 12 S Val( 1S) 0.72991 -0.09199 97 H 12 S Ryd( 2S) 0.00050 0.47461 98 H 12 px Ryd( 2p) 0.00019 2.37447 99 H 12 py Ryd( 2p) 0.00012 2.35327 100 H 12 pz Ryd( 2p) 0.00019 2.37447 101 H 13 S Val( 1S) 0.72991 -0.09199 102 H 13 S Ryd( 2S) 0.00050 0.47461 103 H 13 px Ryd( 2p) 0.00019 2.37447 104 H 13 py Ryd( 2p) 0.00019 2.37447 105 H 13 pz Ryd( 2p) 0.00012 2.35327 106 C 14 S Cor( 1S) 1.99947 -10.29169 107 C 14 S Val( 2S) 1.11521 -0.47644 108 C 14 S Ryd( 3S) 0.00132 1.10842 109 C 14 S Ryd( 4S) 0.00001 4.13164 110 C 14 px Val( 2p) 1.11810 -0.28839 111 C 14 px Ryd( 3p) 0.00313 0.48244 112 C 14 py Val( 2p) 1.11810 -0.28839 113 C 14 py Ryd( 3p) 0.00313 0.48244 114 C 14 pz Val( 2p) 1.11810 -0.28839 115 C 14 pz Ryd( 3p) 0.00313 0.48244 116 C 14 dxy Ryd( 3d) 0.00114 2.26496 117 C 14 dxz Ryd( 3d) 0.00114 2.26496 118 C 14 dyz Ryd( 3d) 0.00114 2.26496 119 C 14 dx2y2 Ryd( 3d) 0.00017 1.85419 120 C 14 dz2 Ryd( 3d) 0.00017 1.85419 121 H 15 S Val( 1S) 0.72991 -0.09199 122 H 15 S Ryd( 2S) 0.00050 0.47461 123 H 15 px Ryd( 2p) 0.00019 2.37447 124 H 15 py Ryd( 2p) 0.00019 2.37447 125 H 15 pz Ryd( 2p) 0.00012 2.35327 126 H 16 S Val( 1S) 0.72991 -0.09199 127 H 16 S Ryd( 2S) 0.00050 0.47461 128 H 16 px Ryd( 2p) 0.00012 2.35327 129 H 16 py Ryd( 2p) 0.00019 2.37447 130 H 16 pz Ryd( 2p) 0.00019 2.37447 131 H 17 S Val( 1S) 0.72991 -0.09199 132 H 17 S Ryd( 2S) 0.00050 0.47461 133 H 17 px Ryd( 2p) 0.00019 2.37447 134 H 17 py Ryd( 2p) 0.00012 2.35327 135 H 17 pz Ryd( 2p) 0.00019 2.37447 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.29510 1.99950 5.28969 0.00591 7.29510 C 2 -0.48348 1.99947 4.46951 0.01450 6.48348 H 3 0.26908 0.00000 0.72991 0.00100 0.73092 H 4 0.26908 0.00000 0.72991 0.00100 0.73092 H 5 0.26908 0.00000 0.72991 0.00100 0.73092 C 6 -0.48348 1.99947 4.46951 0.01450 6.48348 H 7 0.26908 0.00000 0.72991 0.00100 0.73092 H 8 0.26908 0.00000 0.72991 0.00100 0.73092 H 9 0.26908 0.00000 0.72991 0.00100 0.73092 C 10 -0.48348 1.99947 4.46951 0.01450 6.48348 H 11 0.26908 0.00000 0.72991 0.00100 0.73092 H 12 0.26908 0.00000 0.72991 0.00100 0.73092 H 13 0.26908 0.00000 0.72991 0.00100 0.73092 C 14 -0.48348 1.99947 4.46951 0.01450 6.48348 H 15 0.26908 0.00000 0.72991 0.00100 0.73092 H 16 0.26908 0.00000 0.72991 0.00100 0.73092 H 17 0.26908 0.00000 0.72991 0.00100 0.73092 ======================================================================= * Total * 1.00000 9.99736 31.92669 0.07595 42.00000 Natural Population -------------------------------------------------------- Core 9.99736 ( 99.9736% of 10) Valence 31.92669 ( 99.7709% of 32) Natural Minimal Basis 41.92405 ( 99.8192% of 42) Natural Rydberg Basis 0.07595 ( 0.1808% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.25)2p( 4.04) C 2 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 3 1S( 0.73) H 4 1S( 0.73) H 5 1S( 0.73) C 6 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 7 1S( 0.73) H 8 1S( 0.73) H 9 1S( 0.73) C 10 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 11 1S( 0.73) H 12 1S( 0.73) H 13 1S( 0.73) C 14 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 15 1S( 0.73) H 16 1S( 0.73) H 17 1S( 0.73) 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 41.82956 0.17044 5 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99735 ( 99.973% of 10) Valence Lewis 31.83221 ( 99.476% of 32) ================== ============================ Total Lewis 41.82956 ( 99.594% of 42) ----------------------------------------------------- Valence non-Lewis 0.12720 ( 0.303% of 42) Rydberg non-Lewis 0.04324 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.17044 ( 0.406% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98451) BD ( 1) N 1 - C 2 ( 66.35%) 0.8146* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.4999 -0.0001 0.4999 -0.0001 0.4999 -0.0001 0.0103 0.0103 0.0103 0.0000 0.0000 ( 33.65%) 0.5801* C 2 s( 20.78%)p 3.80( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.5129 -0.0218 -0.5129 -0.0218 -0.5129 -0.0218 0.0234 0.0234 0.0234 0.0000 0.0000 2. (1.98451) BD ( 1) N 1 - C 6 ( 66.35%) 0.8146* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0007 0.0000 0.4999 -0.0001 0.4999 -0.0001 -0.4999 0.0001 -0.0103 0.0103 0.0103 0.0000 0.0000 ( 33.65%) 0.5801* C 6 s( 20.78%)p 3.80( 79.06%)d 0.01( 0.16%) -0.0003 -0.4552 0.0237 -0.0026 -0.5129 -0.0218 -0.5129 -0.0218 0.5129 0.0218 -0.0234 0.0234 0.0234 0.0000 0.0000 3. (1.98451) BD ( 1) N 1 - C 10 ( 66.35%) 0.8146* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0007 0.0000 0.4999 -0.0001 -0.4999 0.0001 0.4999 -0.0001 0.0103 -0.0103 0.0103 0.0000 0.0000 ( 33.65%) 0.5801* C 10 s( 20.78%)p 3.80( 79.06%)d 0.01( 0.16%) -0.0003 -0.4552 0.0237 -0.0026 -0.5129 -0.0218 0.5129 0.0218 -0.5129 -0.0218 0.0234 -0.0234 0.0234 0.0000 0.0000 4. (1.98451) BD ( 1) N 1 - C 14 ( 66.35%) 0.8146* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.4999 -0.0001 -0.4999 0.0001 -0.4999 0.0001 -0.0103 -0.0103 0.0103 0.0000 0.0000 ( 33.65%) 0.5801* C 14 s( 20.78%)p 3.80( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.5129 -0.0218 0.5129 0.0218 0.5129 0.0218 -0.0234 -0.0234 0.0234 0.0000 0.0000 5. (1.99118) BD ( 1) C 2 - H 3 ( 63.47%) 0.7967* C 2 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4844 0.0069 0.4844 0.0069 -0.5152 0.0246 0.0104 -0.0141 -0.0141 0.0000 0.0040 ( 36.53%) 0.6044* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 -0.0146 0.0101 6. (1.99118) BD ( 1) C 2 - H 4 ( 63.47%) 0.7967* C 2 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.5152 0.0246 0.4844 0.0069 0.4844 0.0069 -0.0141 -0.0141 0.0104 0.0035 -0.0020 ( 36.53%) 0.6044* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0101 -0.0146 -0.0146 7. (1.99118) BD ( 1) C 2 - H 5 ( 63.47%) 0.7967* C 2 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4844 0.0069 -0.5152 0.0246 0.4844 0.0069 -0.0141 0.0104 -0.0141 -0.0035 -0.0020 ( 36.53%) 0.6044* H 5 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 0.0101 -0.0146 8. (1.99118) BD ( 1) C 6 - H 7 ( 63.47%) 0.7967* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4844 0.0069 -0.5152 0.0246 -0.4844 -0.0069 0.0141 0.0104 -0.0141 0.0035 0.0020 ( 36.53%) 0.6044* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 0.0101 0.0146 9. (1.99118) BD ( 1) C 6 - H 8 ( 63.47%) 0.7967* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4844 0.0069 0.4844 0.0069 0.5152 -0.0246 -0.0104 -0.0141 -0.0141 0.0000 -0.0040 ( 36.53%) 0.6044* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 -0.0146 -0.0101 10. (1.99118) BD ( 1) C 6 - H 9 ( 63.47%) 0.7967* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.5152 0.0246 0.4844 0.0069 -0.4844 -0.0069 0.0141 -0.0141 0.0104 -0.0035 0.0020 ( 36.53%) 0.6044* H 9 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0101 -0.0146 0.0146 11. (1.99118) BD ( 1) C 10 - H 11 ( 63.47%) 0.7967* C 10 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.5152 -0.0246 0.4844 0.0069 -0.4844 -0.0069 0.0141 -0.0141 -0.0104 0.0035 -0.0020 ( 36.53%) 0.6044* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0101 -0.0146 0.0146 12. (1.99118) BD ( 1) C 10 - H 12 ( 63.47%) 0.7967* C 10 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4844 0.0069 0.5152 -0.0246 0.4844 0.0069 -0.0141 -0.0104 -0.0141 0.0035 0.0020 ( 36.53%) 0.6044* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 -0.0101 -0.0146 13. (1.99118) BD ( 1) C 10 - H 13 ( 63.47%) 0.7967* C 10 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4844 0.0069 -0.4844 -0.0069 -0.5152 0.0246 0.0104 0.0141 -0.0141 0.0000 -0.0040 ( 36.53%) 0.6044* H 13 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 0.0146 0.0101 14. (1.99118) BD ( 1) C 14 - H 15 ( 63.47%) 0.7967* C 14 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4844 0.0069 -0.4844 -0.0069 0.5152 -0.0246 -0.0104 0.0141 -0.0141 0.0000 0.0040 ( 36.53%) 0.6044* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 0.0146 -0.0101 15. (1.99118) BD ( 1) C 14 - H 16 ( 63.47%) 0.7967* C 14 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.5152 -0.0246 0.4844 0.0069 0.4844 0.0069 -0.0141 -0.0141 -0.0104 -0.0035 0.0020 ( 36.53%) 0.6044* H 16 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0101 -0.0146 -0.0146 16. (1.99118) BD ( 1) C 14 - H 17 ( 63.47%) 0.7967* C 14 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4844 0.0069 0.5152 -0.0246 -0.4844 -0.0069 0.0141 -0.0104 -0.0141 -0.0035 -0.0020 ( 36.53%) 0.6044* H 17 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 -0.0101 0.0146 17. (1.99950) CR ( 1) N 1 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99946) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99946) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99946) CR ( 1) C 10 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99946) CR ( 1) C 14 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00070) RY*( 1) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 23. (0.00070) RY*( 2) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 24. (0.00062) RY*( 3) N 1 s(100.00%) 0.0000 0.0014 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (0.00058) RY*( 4) N 1 s( 0.00%)p 1.00( 5.70%)d16.53( 94.30%) 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2380 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9711 0.0000 0.0000 26. (0.00058) RY*( 5) N 1 s( 0.00%)p 1.00( 5.70%)d16.53( 94.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2380 0.9711 0.0000 0.0000 0.0000 0.0000 27. (0.00058) RY*( 6) N 1 s( 0.00%)p 1.00( 5.70%)d16.53( 94.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2380 0.0000 0.0000 0.0000 0.9711 0.0000 0.0000 0.0000 28. (0.00022) RY*( 7) N 1 s( 0.00%)p 1.00( 94.34%)d 0.06( 5.66%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0048 0.9713 0.2379 0.0000 0.0000 0.0000 0.0000 29. (0.00022) RY*( 8) N 1 s( 0.00%)p 1.00( 94.34%)d 0.06( 5.66%) 0.0000 0.0000 0.0000 0.0000 -0.0048 0.9713 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2379 0.0000 0.0000 30. (0.00022) RY*( 9) N 1 s( 0.00%)p 1.00( 94.34%)d 0.06( 5.66%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0048 0.9713 0.0000 0.0000 0.0000 0.2379 0.0000 0.0000 0.0000 31. (0.00000) RY*(10) N 1 s(100.00%) 32. (0.00304) RY*( 1) C 2 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0156 -0.6770 0.0153 0.6650 0.0003 0.0120 0.0031 0.1724 -0.1755 0.1956 -0.0030 33. (0.00304) RY*( 2) C 2 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0087 -0.3770 -0.0092 -0.3978 0.0179 0.7748 0.2009 -0.1031 -0.0977 -0.0030 -0.1956 34. (0.00145) RY*( 3) C 2 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 -0.0253 0.3507 -0.0253 0.3507 -0.0253 0.3507 0.0760 0.0760 0.0760 0.0000 0.0000 35. (0.00027) RY*( 4) C 2 s( 36.87%)p 1.64( 60.47%)d 0.07( 2.66%) 0.0000 0.0160 0.5762 0.1910 0.0195 -0.4485 0.0195 -0.4485 0.0195 -0.4485 0.0941 0.0941 0.0941 0.0000 0.0000 36. (0.00001) RY*( 5) C 2 s( 1.86%)p 2.34( 4.35%)d50.44( 93.79%) 37. (0.00001) RY*( 6) C 2 s( 1.85%)p 2.36( 4.37%)d50.69( 93.78%) 38. (0.00001) RY*( 7) C 2 s( 1.93%)p 2.23( 4.30%)d48.54( 93.77%) 39. (0.00001) RY*( 8) C 2 s( 0.00%)p 1.00( 3.58%)d26.90( 96.42%) 40. (0.00001) RY*( 9) C 2 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 41. (0.00000) RY*(10) C 2 s( 96.28%)p 0.02( 2.36%)d 0.01( 1.36%) 42. (0.00050) RY*( 1) H 3 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0294 0.0294 -0.0203 43. (0.00006) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 44. (0.00005) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 45. (0.00000) RY*( 4) H 3 s( 0.26%)p99.99( 99.74%) 46. (0.00050) RY*( 1) H 4 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0203 0.0294 0.0294 47. (0.00006) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 48. (0.00005) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 49. (0.00000) RY*( 4) H 4 s( 0.26%)p99.99( 99.74%) 50. (0.00050) RY*( 1) H 5 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0294 -0.0203 0.0294 51. (0.00006) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 52. (0.00005) RY*( 3) H 5 s( 0.00%)p 1.00(100.00%) 53. (0.00000) RY*( 4) H 5 s( 0.26%)p99.99( 99.74%) 54. (0.00304) RY*( 1) C 6 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0156 -0.6770 0.0153 0.6650 -0.0003 -0.0120 -0.0031 0.1724 -0.1755 -0.1956 0.0030 55. (0.00304) RY*( 2) C 6 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0087 0.3770 0.0092 0.3978 0.0179 0.7748 0.2009 0.1031 0.0977 -0.0030 -0.1956 56. (0.00145) RY*( 3) C 6 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 0.0253 -0.3507 0.0253 -0.3507 -0.0253 0.3507 0.0760 -0.0760 -0.0760 0.0000 0.0000 57. (0.00027) RY*( 4) C 6 s( 36.87%)p 1.64( 60.47%)d 0.07( 2.66%) 0.0000 0.0160 0.5762 0.1910 -0.0195 0.4485 -0.0195 0.4485 0.0195 -0.4485 0.0941 -0.0941 -0.0941 0.0000 0.0000 58. (0.00001) RY*( 5) C 6 s( 1.86%)p 2.34( 4.35%)d50.44( 93.79%) 59. (0.00001) RY*( 6) C 6 s( 1.85%)p 2.36( 4.37%)d50.69( 93.78%) 60. (0.00001) RY*( 7) C 6 s( 1.93%)p 2.23( 4.30%)d48.54( 93.77%) 61. (0.00001) RY*( 8) C 6 s( 0.00%)p 1.00( 3.58%)d26.90( 96.42%) 62. (0.00001) RY*( 9) C 6 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 63. (0.00000) RY*(10) C 6 s( 96.28%)p 0.02( 2.36%)d 0.01( 1.36%) 64. (0.00050) RY*( 1) H 7 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0294 0.0203 0.0294 65. (0.00006) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 66. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 67. (0.00000) RY*( 4) H 7 s( 0.26%)p99.99( 99.74%) 68. (0.00050) RY*( 1) H 8 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0294 -0.0294 -0.0203 69. (0.00006) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 70. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 71. (0.00000) RY*( 4) H 8 s( 0.26%)p99.99( 99.74%) 72. (0.00050) RY*( 1) H 9 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0203 -0.0294 0.0294 73. (0.00006) RY*( 2) H 9 s( 0.00%)p 1.00(100.00%) 74. (0.00005) RY*( 3) H 9 s( 0.00%)p 1.00(100.00%) 75. (0.00000) RY*( 4) H 9 s( 0.26%)p99.99( 99.74%) 76. (0.00304) RY*( 1) C 10 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0156 0.6770 0.0153 0.6650 -0.0003 -0.0120 -0.0031 0.1724 0.1755 0.1956 -0.0030 77. (0.00304) RY*( 2) C 10 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0087 -0.3770 0.0092 0.3978 0.0179 0.7748 0.2009 0.1031 -0.0977 0.0030 0.1956 78. (0.00145) RY*( 3) C 10 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 0.0253 -0.3507 -0.0253 0.3507 0.0253 -0.3507 -0.0760 0.0760 -0.0760 0.0000 0.0000 79. (0.00027) RY*( 4) C 10 s( 36.87%)p 1.64( 60.47%)d 0.07( 2.66%) 0.0000 0.0160 0.5762 0.1910 -0.0195 0.4485 0.0195 -0.4485 -0.0195 0.4485 -0.0941 0.0941 -0.0941 0.0000 0.0000 80. (0.00001) RY*( 5) C 10 s( 1.86%)p 2.34( 4.35%)d50.44( 93.79%) 81. (0.00001) RY*( 6) C 10 s( 1.85%)p 2.36( 4.37%)d50.69( 93.78%) 82. (0.00001) RY*( 7) C 10 s( 1.93%)p 2.23( 4.30%)d48.54( 93.77%) 83. (0.00001) RY*( 8) C 10 s( 0.00%)p 1.00( 3.58%)d26.90( 96.42%) 84. (0.00001) RY*( 9) C 10 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 85. (0.00000) RY*(10) C 10 s( 96.28%)p 0.02( 2.36%)d 0.01( 1.36%) 86. (0.00050) RY*( 1) H 11 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0203 0.0294 -0.0294 87. (0.00006) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 88. (0.00005) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 89. (0.00000) RY*( 4) H 11 s( 0.26%)p99.99( 99.74%) 90. (0.00050) RY*( 1) H 12 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0294 -0.0203 -0.0294 91. (0.00006) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 92. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 93. (0.00000) RY*( 4) H 12 s( 0.26%)p99.99( 99.74%) 94. (0.00050) RY*( 1) H 13 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0294 0.0294 0.0203 95. (0.00006) RY*( 2) H 13 s( 0.00%)p 1.00(100.00%) 96. (0.00005) RY*( 3) H 13 s( 0.00%)p 1.00(100.00%) 97. (0.00000) RY*( 4) H 13 s( 0.26%)p99.99( 99.74%) 98. (0.00304) RY*( 1) C 14 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0156 0.6770 0.0153 0.6650 0.0003 0.0120 0.0031 0.1724 0.1755 -0.1956 0.0030 99. (0.00304) RY*( 2) C 14 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0087 0.3770 -0.0092 -0.3978 0.0179 0.7748 0.2009 -0.1031 0.0977 0.0030 0.1956 100. (0.00145) RY*( 3) C 14 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 -0.0253 0.3507 0.0253 -0.3507 0.0253 -0.3507 -0.0760 -0.0760 0.0760 0.0000 0.0000 101. (0.00027) RY*( 4) C 14 s( 36.87%)p 1.64( 60.47%)d 0.07( 2.66%) 0.0000 0.0160 0.5762 0.1910 0.0195 -0.4485 -0.0195 0.4485 -0.0195 0.4485 -0.0941 -0.0941 0.0941 0.0000 0.0000 102. (0.00001) RY*( 5) C 14 s( 1.86%)p 2.34( 4.35%)d50.44( 93.79%) 103. (0.00001) RY*( 6) C 14 s( 1.85%)p 2.36( 4.37%)d50.69( 93.78%) 104. (0.00001) RY*( 7) C 14 s( 1.93%)p 2.23( 4.30%)d48.54( 93.77%) 105. (0.00001) RY*( 8) C 14 s( 0.00%)p 1.00( 3.58%)d26.90( 96.42%) 106. (0.00001) RY*( 9) C 14 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 107. (0.00000) RY*(10) C 14 s( 96.28%)p 0.02( 2.36%)d 0.01( 1.36%) 108. (0.00050) RY*( 1) H 15 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0294 -0.0294 0.0203 109. (0.00006) RY*( 2) H 15 s( 0.00%)p 1.00(100.00%) 110. (0.00005) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 111. (0.00000) RY*( 4) H 15 s( 0.26%)p99.99( 99.74%) 112. (0.00050) RY*( 1) H 16 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0203 -0.0294 -0.0294 113. (0.00006) RY*( 2) H 16 s( 0.00%)p 1.00(100.00%) 114. (0.00005) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 115. (0.00000) RY*( 4) H 16 s( 0.26%)p99.99( 99.74%) 116. (0.00050) RY*( 1) H 17 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0294 0.0203 -0.0294 117. (0.00006) RY*( 2) H 17 s( 0.00%)p 1.00(100.00%) 118. (0.00005) RY*( 3) H 17 s( 0.00%)p 1.00(100.00%) 119. (0.00000) RY*( 4) H 17 s( 0.26%)p99.99( 99.74%) 120. (0.01804) BD*( 1) N 1 - C 2 ( 33.65%) 0.5801* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0007 0.0000 -0.4999 0.0001 -0.4999 0.0001 -0.4999 0.0001 -0.0103 -0.0103 -0.0103 0.0000 0.0000 ( 66.35%) -0.8146* C 2 s( 20.78%)p 3.80( 79.06%)d 0.01( 0.16%) -0.0003 -0.4552 0.0237 -0.0026 0.5129 0.0218 0.5129 0.0218 0.5129 0.0218 -0.0234 -0.0234 -0.0234 0.0000 0.0000 121. (0.01804) BD*( 1) N 1 - C 6 ( 33.65%) 0.5801* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.4999 0.0001 -0.4999 0.0001 0.4999 -0.0001 0.0103 -0.0103 -0.0103 0.0000 0.0000 ( 66.35%) -0.8146* C 6 s( 20.78%)p 3.80( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 0.5129 0.0218 0.5129 0.0218 -0.5129 -0.0218 0.0234 -0.0234 -0.0234 0.0000 0.0000 122. (0.01804) BD*( 1) N 1 - C 10 ( 33.65%) 0.5801* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.4999 0.0001 0.4999 -0.0001 -0.4999 0.0001 -0.0103 0.0103 -0.0103 0.0000 0.0000 ( 66.35%) -0.8146* C 10 s( 20.78%)p 3.80( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 0.5129 0.0218 -0.5129 -0.0218 0.5129 0.0218 -0.0234 0.0234 -0.0234 0.0000 0.0000 123. (0.01804) BD*( 1) N 1 - C 14 ( 33.65%) 0.5801* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0007 0.0000 -0.4999 0.0001 0.4999 -0.0001 0.4999 -0.0001 0.0103 0.0103 -0.0103 0.0000 0.0000 ( 66.35%) -0.8146* C 14 s( 20.78%)p 3.80( 79.06%)d 0.01( 0.16%) -0.0003 -0.4552 0.0237 -0.0026 0.5129 0.0218 -0.5129 -0.0218 -0.5129 -0.0218 0.0234 0.0234 -0.0234 0.0000 0.0000 124. (0.00459) BD*( 1) C 2 - H 3 ( 36.53%) 0.6044* C 2 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4844 -0.0069 -0.4844 -0.0069 0.5152 -0.0246 -0.0104 0.0141 0.0141 0.0000 -0.0040 ( 63.47%) -0.7967* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 0.0146 -0.0101 125. (0.00459) BD*( 1) C 2 - H 4 ( 36.53%) 0.6044* C 2 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.5152 -0.0246 -0.4844 -0.0069 -0.4844 -0.0069 0.0141 0.0141 -0.0104 -0.0035 0.0020 ( 63.47%) -0.7967* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0101 0.0146 0.0146 126. (0.00459) BD*( 1) C 2 - H 5 ( 36.53%) 0.6044* C 2 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4844 -0.0069 0.5152 -0.0246 -0.4844 -0.0069 0.0141 -0.0104 0.0141 0.0035 0.0020 ( 63.47%) -0.7967* H 5 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 -0.0101 0.0146 127. (0.00459) BD*( 1) C 6 - H 7 ( 36.53%) 0.6044* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4844 -0.0069 0.5152 -0.0246 0.4844 0.0069 -0.0141 -0.0104 0.0141 -0.0035 -0.0020 ( 63.47%) -0.7967* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 -0.0101 -0.0146 128. (0.00459) BD*( 1) C 6 - H 8 ( 36.53%) 0.6044* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4844 -0.0069 -0.4844 -0.0069 -0.5152 0.0246 0.0104 0.0141 0.0141 0.0000 0.0040 ( 63.47%) -0.7967* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 0.0146 0.0101 129. (0.00459) BD*( 1) C 6 - H 9 ( 36.53%) 0.6044* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.5152 -0.0246 -0.4844 -0.0069 0.4844 0.0069 -0.0141 0.0141 -0.0104 0.0035 -0.0020 ( 63.47%) -0.7967* H 9 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0101 0.0146 -0.0146 130. (0.00459) BD*( 1) C 10 - H 11 ( 36.53%) 0.6044* C 10 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.5152 0.0246 -0.4844 -0.0069 0.4844 0.0069 -0.0141 0.0141 0.0104 -0.0035 0.0020 ( 63.47%) -0.7967* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0101 0.0146 -0.0146 131. (0.00459) BD*( 1) C 10 - H 12 ( 36.53%) 0.6044* C 10 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4844 -0.0069 -0.5152 0.0246 -0.4844 -0.0069 0.0141 0.0104 0.0141 -0.0035 -0.0020 ( 63.47%) -0.7967* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 0.0101 0.0146 132. (0.00459) BD*( 1) C 10 - H 13 ( 36.53%) 0.6044* C 10 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4844 -0.0069 0.4844 0.0069 0.5152 -0.0246 -0.0104 -0.0141 0.0141 0.0000 0.0040 ( 63.47%) -0.7967* H 13 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 -0.0146 -0.0101 133. (0.00459) BD*( 1) C 14 - H 15 ( 36.53%) 0.6044* C 14 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4844 -0.0069 0.4844 0.0069 -0.5152 0.0246 0.0104 -0.0141 0.0141 0.0000 -0.0040 ( 63.47%) -0.7967* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 -0.0146 0.0101 134. (0.00459) BD*( 1) C 14 - H 16 ( 36.53%) 0.6044* C 14 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.5152 0.0246 -0.4844 -0.0069 -0.4844 -0.0069 0.0141 0.0141 0.0104 0.0035 -0.0020 ( 63.47%) -0.7967* H 16 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0101 0.0146 0.0146 135. (0.00459) BD*( 1) C 14 - H 17 ( 36.53%) 0.6044* C 14 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4844 -0.0069 -0.5152 0.0246 0.4844 0.0069 -0.0141 0.0104 0.0141 0.0035 0.0020 ( 63.47%) -0.7967* H 17 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 0.0101 -0.0146 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 ======================================================================================== None exceeding thresholds 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) N 1 - C 2 / 55. RY*( 2) C 6 1.28 1.60 0.041 1. BD ( 1) N 1 - C 2 / 76. RY*( 1) C 10 0.94 1.60 0.035 1. BD ( 1) N 1 - C 2 / 98. RY*( 1) C 14 0.98 1.60 0.035 1. BD ( 1) N 1 - C 2 /121. BD*( 1) N 1 - C 6 0.66 0.97 0.023 1. BD ( 1) N 1 - C 2 /122. BD*( 1) N 1 - C 10 0.66 0.97 0.023 1. BD ( 1) N 1 - C 2 /123. BD*( 1) N 1 - C 14 0.66 0.97 0.023 1. BD ( 1) N 1 - C 2 /128. BD*( 1) C 6 - H 8 1.08 1.18 0.032 1. BD ( 1) N 1 - C 2 /131. BD*( 1) C 10 - H 12 1.08 1.18 0.032 1. BD ( 1) N 1 - C 2 /134. BD*( 1) C 14 - H 16 1.08 1.18 0.032 2. BD ( 1) N 1 - C 6 / 33. RY*( 2) C 2 1.28 1.60 0.041 2. BD ( 1) N 1 - C 6 / 76. RY*( 1) C 10 0.98 1.60 0.035 2. BD ( 1) N 1 - C 6 / 98. RY*( 1) C 14 0.94 1.60 0.035 2. BD ( 1) N 1 - C 6 /120. BD*( 1) N 1 - C 2 0.66 0.97 0.023 2. BD ( 1) N 1 - C 6 /122. BD*( 1) N 1 - C 10 0.66 0.97 0.023 2. BD ( 1) N 1 - C 6 /123. BD*( 1) N 1 - C 14 0.66 0.97 0.023 2. BD ( 1) N 1 - C 6 /124. BD*( 1) C 2 - H 3 1.08 1.18 0.032 2. BD ( 1) N 1 - C 6 /130. BD*( 1) C 10 - H 11 1.08 1.18 0.032 2. BD ( 1) N 1 - C 6 /135. BD*( 1) C 14 - H 17 1.08 1.18 0.032 3. BD ( 1) N 1 - C 10 / 32. RY*( 1) C 2 0.94 1.60 0.035 3. BD ( 1) N 1 - C 10 / 54. RY*( 1) C 6 0.98 1.60 0.035 3. BD ( 1) N 1 - C 10 / 99. RY*( 2) C 14 1.28 1.60 0.041 3. BD ( 1) N 1 - C 10 /120. BD*( 1) N 1 - C 2 0.66 0.97 0.023 3. BD ( 1) N 1 - C 10 /121. BD*( 1) N 1 - C 6 0.66 0.97 0.023 3. BD ( 1) N 1 - C 10 /123. BD*( 1) N 1 - C 14 0.66 0.97 0.023 3. BD ( 1) N 1 - C 10 /126. BD*( 1) C 2 - H 5 1.08 1.18 0.032 3. BD ( 1) N 1 - C 10 /129. BD*( 1) C 6 - H 9 1.08 1.18 0.032 3. BD ( 1) N 1 - C 10 /133. BD*( 1) C 14 - H 15 1.08 1.18 0.032 4. BD ( 1) N 1 - C 14 / 32. RY*( 1) C 2 0.98 1.60 0.035 4. BD ( 1) N 1 - C 14 / 54. RY*( 1) C 6 0.94 1.60 0.035 4. BD ( 1) N 1 - C 14 / 77. RY*( 2) C 10 1.28 1.60 0.041 4. BD ( 1) N 1 - C 14 /120. BD*( 1) N 1 - C 2 0.66 0.97 0.023 4. BD ( 1) N 1 - C 14 /121. BD*( 1) N 1 - C 6 0.66 0.97 0.023 4. BD ( 1) N 1 - C 14 /122. BD*( 1) N 1 - C 10 0.66 0.97 0.023 4. BD ( 1) N 1 - C 14 /125. BD*( 1) C 2 - H 4 1.08 1.18 0.032 4. BD ( 1) N 1 - C 14 /127. BD*( 1) C 6 - H 7 1.08 1.18 0.032 4. BD ( 1) N 1 - C 14 /132. BD*( 1) C 10 - H 13 1.08 1.18 0.032 5. BD ( 1) C 2 - H 3 /121. BD*( 1) N 1 - C 6 2.63 0.77 0.040 6. BD ( 1) C 2 - H 4 /123. BD*( 1) N 1 - C 14 2.63 0.77 0.040 7. BD ( 1) C 2 - H 5 /122. BD*( 1) N 1 - C 10 2.63 0.77 0.040 8. BD ( 1) C 6 - H 7 /123. BD*( 1) N 1 - C 14 2.63 0.77 0.040 9. BD ( 1) C 6 - H 8 /120. BD*( 1) N 1 - C 2 2.63 0.77 0.040 10. BD ( 1) C 6 - H 9 /122. BD*( 1) N 1 - C 10 2.63 0.77 0.040 11. BD ( 1) C 10 - H 11 /121. BD*( 1) N 1 - C 6 2.63 0.77 0.040 12. BD ( 1) C 10 - H 12 /120. BD*( 1) N 1 - C 2 2.63 0.77 0.040 13. BD ( 1) C 10 - H 13 /123. BD*( 1) N 1 - C 14 2.63 0.77 0.040 14. BD ( 1) C 14 - H 15 /122. BD*( 1) N 1 - C 10 2.63 0.77 0.040 15. BD ( 1) C 14 - H 16 /120. BD*( 1) N 1 - C 2 2.63 0.77 0.040 16. BD ( 1) C 14 - H 17 /121. BD*( 1) N 1 - C 6 2.63 0.77 0.040 17. CR ( 1) N 1 / 34. RY*( 3) C 2 0.77 15.39 0.097 17. CR ( 1) N 1 / 56. RY*( 3) C 6 0.77 15.39 0.097 17. CR ( 1) N 1 / 78. RY*( 3) C 10 0.77 15.39 0.097 17. CR ( 1) N 1 /100. RY*( 3) C 14 0.77 15.39 0.097 18. CR ( 1) C 2 / 42. RY*( 1) H 3 0.53 10.76 0.067 18. CR ( 1) C 2 / 46. RY*( 1) H 4 0.53 10.76 0.067 18. CR ( 1) C 2 / 50. RY*( 1) H 5 0.53 10.76 0.067 19. CR ( 1) C 6 / 64. RY*( 1) H 7 0.53 10.76 0.067 19. CR ( 1) C 6 / 68. RY*( 1) H 8 0.53 10.76 0.067 19. CR ( 1) C 6 / 72. RY*( 1) H 9 0.53 10.76 0.067 20. CR ( 1) C 10 / 86. RY*( 1) H 11 0.53 10.76 0.067 20. CR ( 1) C 10 / 90. RY*( 1) H 12 0.53 10.76 0.067 20. CR ( 1) C 10 / 94. RY*( 1) H 13 0.53 10.76 0.067 21. CR ( 1) C 14 /108. RY*( 1) H 15 0.53 10.76 0.067 21. CR ( 1) C 14 /112. RY*( 1) H 16 0.53 10.76 0.067 21. CR ( 1) C 14 /116. RY*( 1) H 17 0.53 10.76 0.067 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12N) 1. BD ( 1) N 1 - C 2 1.98451 -0.90694 55(v),128(v),131(v),134(v) 98(v),76(v),121(g),122(g) 123(g) 2. BD ( 1) N 1 - C 6 1.98451 -0.90694 33(v),124(v),130(v),135(v) 76(v),98(v),120(g),122(g) 123(g) 3. BD ( 1) N 1 - C 10 1.98451 -0.90694 99(v),126(v),129(v),133(v) 54(v),32(v),120(g),121(g) 123(g) 4. BD ( 1) N 1 - C 14 1.98451 -0.90694 77(v),125(v),127(v),132(v) 32(v),54(v),120(g),121(g) 122(g) 5. BD ( 1) C 2 - H 3 1.99118 -0.71138 121(v) 6. BD ( 1) C 2 - H 4 1.99118 -0.71138 123(v) 7. BD ( 1) C 2 - H 5 1.99118 -0.71138 122(v) 8. BD ( 1) C 6 - H 7 1.99118 -0.71138 123(v) 9. BD ( 1) C 6 - H 8 1.99118 -0.71138 120(v) 10. BD ( 1) C 6 - H 9 1.99118 -0.71138 122(v) 11. BD ( 1) C 10 - H 11 1.99118 -0.71138 121(v) 12. BD ( 1) C 10 - H 12 1.99118 -0.71138 120(v) 13. BD ( 1) C 10 - H 13 1.99118 -0.71138 123(v) 14. BD ( 1) C 14 - H 15 1.99118 -0.71138 122(v) 15. BD ( 1) C 14 - H 16 1.99118 -0.71138 120(v) 16. BD ( 1) C 14 - H 17 1.99118 -0.71138 121(v) 17. CR ( 1) N 1 1.99950 -14.47985 34(v),56(v),78(v),100(v) 18. CR ( 1) C 2 1.99946 -10.29155 42(v),46(v),50(v) 19. CR ( 1) C 6 1.99946 -10.29155 64(v),68(v),72(v) 20. CR ( 1) C 10 1.99946 -10.29155 86(v),90(v),94(v) 21. CR ( 1) C 14 1.99946 -10.29155 108(v),112(v),116(v) 22. RY*( 1) N 1 0.00070 1.71283 23. RY*( 2) N 1 0.00070 1.71283 24. RY*( 3) N 1 0.00062 1.57254 25. RY*( 4) N 1 0.00058 2.12483 26. RY*( 5) N 1 0.00058 2.12483 27. RY*( 6) N 1 0.00058 2.12483 28. RY*( 7) N 1 0.00022 0.78953 29. RY*( 8) N 1 0.00022 0.78953 30. RY*( 9) N 1 0.00022 0.78953 31. RY*( 10) N 1 0.00000 3.84426 32. RY*( 1) C 2 0.00304 0.69110 33. RY*( 2) C 2 0.00304 0.69110 34. RY*( 3) C 2 0.00145 0.91448 35. RY*( 4) C 2 0.00027 0.83226 36. RY*( 5) C 2 0.00001 2.16111 37. RY*( 6) C 2 0.00001 2.16101 38. RY*( 7) C 2 0.00001 2.15973 39. RY*( 8) C 2 0.00001 1.83148 40. RY*( 9) C 2 0.00001 1.83147 41. RY*( 10) C 2 0.00000 3.88496 42. RY*( 1) H 3 0.00050 0.46990 43. RY*( 2) H 3 0.00006 2.17023 44. RY*( 3) H 3 0.00005 2.15974 45. RY*( 4) H 3 0.00000 2.77192 46. RY*( 1) H 4 0.00050 0.46990 47. RY*( 2) H 4 0.00006 2.17023 48. RY*( 3) H 4 0.00005 2.15974 49. RY*( 4) H 4 0.00000 2.77192 50. RY*( 1) H 5 0.00050 0.46990 51. RY*( 2) H 5 0.00006 2.17023 52. RY*( 3) H 5 0.00005 2.15974 53. RY*( 4) H 5 0.00000 2.77192 54. RY*( 1) C 6 0.00304 0.69110 55. RY*( 2) C 6 0.00304 0.69110 56. RY*( 3) C 6 0.00145 0.91448 57. RY*( 4) C 6 0.00027 0.83226 58. RY*( 5) C 6 0.00001 2.16111 59. RY*( 6) C 6 0.00001 2.16101 60. RY*( 7) C 6 0.00001 2.15973 61. RY*( 8) C 6 0.00001 1.83148 62. RY*( 9) C 6 0.00001 1.83147 63. RY*( 10) C 6 0.00000 3.88496 64. RY*( 1) H 7 0.00050 0.46990 65. RY*( 2) H 7 0.00006 2.17023 66. RY*( 3) H 7 0.00005 2.15974 67. RY*( 4) H 7 0.00000 2.77192 68. RY*( 1) H 8 0.00050 0.46990 69. RY*( 2) H 8 0.00006 2.17023 70. RY*( 3) H 8 0.00005 2.15974 71. RY*( 4) H 8 0.00000 2.77192 72. RY*( 1) H 9 0.00050 0.46990 73. RY*( 2) H 9 0.00006 2.17023 74. RY*( 3) H 9 0.00005 2.15974 75. RY*( 4) H 9 0.00000 2.77192 76. RY*( 1) C 10 0.00304 0.69110 77. RY*( 2) C 10 0.00304 0.69110 78. RY*( 3) C 10 0.00145 0.91448 79. RY*( 4) C 10 0.00027 0.83226 80. RY*( 5) C 10 0.00001 2.16111 81. RY*( 6) C 10 0.00001 2.16101 82. RY*( 7) C 10 0.00001 2.15973 83. RY*( 8) C 10 0.00001 1.83148 84. RY*( 9) C 10 0.00001 1.83147 85. RY*( 10) C 10 0.00000 3.88496 86. RY*( 1) H 11 0.00050 0.46990 87. RY*( 2) H 11 0.00006 2.17023 88. RY*( 3) H 11 0.00005 2.15974 89. RY*( 4) H 11 0.00000 2.77192 90. RY*( 1) H 12 0.00050 0.46990 91. RY*( 2) H 12 0.00006 2.17023 92. RY*( 3) H 12 0.00005 2.15974 93. RY*( 4) H 12 0.00000 2.77192 94. RY*( 1) H 13 0.00050 0.46990 95. RY*( 2) H 13 0.00006 2.17023 96. RY*( 3) H 13 0.00005 2.15974 97. RY*( 4) H 13 0.00000 2.77192 98. RY*( 1) C 14 0.00304 0.69110 99. RY*( 2) C 14 0.00304 0.69110 100. RY*( 3) C 14 0.00145 0.91448 101. RY*( 4) C 14 0.00027 0.83226 102. RY*( 5) C 14 0.00001 2.16111 103. RY*( 6) C 14 0.00001 2.16101 104. RY*( 7) C 14 0.00001 2.15973 105. RY*( 8) C 14 0.00001 1.83148 106. RY*( 9) C 14 0.00001 1.83147 107. RY*( 10) C 14 0.00000 3.88496 108. RY*( 1) H 15 0.00050 0.46990 109. RY*( 2) H 15 0.00006 2.17023 110. RY*( 3) H 15 0.00005 2.15974 111. RY*( 4) H 15 0.00000 2.77192 112. RY*( 1) H 16 0.00050 0.46990 113. RY*( 2) H 16 0.00006 2.17023 114. RY*( 3) H 16 0.00005 2.15974 115. RY*( 4) H 16 0.00000 2.77192 116. RY*( 1) H 17 0.00050 0.46990 117. RY*( 2) H 17 0.00006 2.17023 118. RY*( 3) H 17 0.00005 2.15974 119. RY*( 4) H 17 0.00000 2.77192 120. BD*( 1) N 1 - C 2 0.01804 0.06161 121. BD*( 1) N 1 - C 6 0.01804 0.06161 122. BD*( 1) N 1 - C 10 0.01804 0.06161 123. BD*( 1) N 1 - C 14 0.01804 0.06161 124. BD*( 1) C 2 - H 3 0.00459 0.27766 125. BD*( 1) C 2 - H 4 0.00459 0.27766 126. BD*( 1) C 2 - H 5 0.00459 0.27766 127. BD*( 1) C 6 - H 7 0.00459 0.27766 128. BD*( 1) C 6 - H 8 0.00459 0.27766 129. BD*( 1) C 6 - H 9 0.00459 0.27766 130. BD*( 1) C 10 - H 11 0.00459 0.27766 131. BD*( 1) C 10 - H 12 0.00459 0.27766 132. BD*( 1) C 10 - H 13 0.00459 0.27766 133. BD*( 1) C 14 - H 15 0.00459 0.27766 134. BD*( 1) C 14 - H 16 0.00459 0.27766 135. BD*( 1) C 14 - H 17 0.00459 0.27766 ------------------------------- Total Lewis 41.82956 ( 99.5942%) Valence non-Lewis 0.12720 ( 0.3029%) Rydberg non-Lewis 0.04324 ( 0.1029%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 1.00000 1|1| IMPERIAL COLLEGE-SKCH-135-022|FOpt|RB3LYP|6-31G(d,p)|C4H12N1(1+)| AAB1817|17-May-2019|0||# opt freq b3lyp/6-31g(d,p) pop=(nbo,full) geom =connectivity integral=grid=ultrafine||Optimisation and frequency anal ysis for N(CH3)4 + trial 1||1,1|N,0.,-0.0000000014,0.0000000014|C,0.00 00000002,-0.0000000047,1.509354728|H,0.0000000026,1.0315537818,1.86231 19175|H,-0.8933517861,-0.515776897,1.8623119142|H,0.8933517842,-0.5157 769012,1.862311914|C,-0.0000000034,-1.4230332835,-0.5031182439|H,-0.89 33517896,-1.9277301408,-0.1344915219|H,-0.0000000035,-1.4119532461,-1. 5933288771|H,0.8933517806,-1.927730145,-0.1344915221|C,-1.2323829721,0 .7115166442,-0.5031182391|H,-1.2227873778,1.7375304131,-0.1344915139|H ,-1.2227873804,0.705976629,-1.5933288724|H,-2.1161391666,0.1901997343, -0.1344915171|C,1.2323829753,0.7115166385,-0.5031182394|H,2.1161391674 ,0.1901997244,-0.1344915176|H,1.2227873833,0.7059766233,-1.5933288726| H,1.2227873859,1.7375304074,-0.1344915141||Version=EM64W-G09RevD.01|St ate=1-A1|HF=-214.1812841|RMSD=4.079e-009|RMSF=4.495e-005|Dipole=0.,0., 0.|Quadrupole=0.,0.,0.,0.,0.,0.|PG=TD [O(N1),4C3(C1),6SGD(H2)]||@ WE HAVE LEFT UNDONE THOSE THINGS WHICH WE OUGHT TO HAVE DONE, AND WE HAVE DONE THOSE THINGS WHICH WE OUGHT NOT TO HAVE DONE. BOOK OF COMMON PRAYER Job cpu time: 0 days 0 hours 1 minutes 30.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri May 17 14:05:10 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aab1817\Desktop\comp lab\project\AAB1817_NCAT_FREQ.chk" --------------------------------------------------------- Optimisation and frequency analysis for N(CH3)4 + trial 1 --------------------------------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. N,0,0.,-0.0000000014,0.0000000014 C,0,0.0000000002,-0.0000000047,1.509354728 H,0,0.0000000026,1.0315537818,1.8623119175 H,0,-0.8933517861,-0.515776897,1.8623119142 H,0,0.8933517842,-0.5157769012,1.862311914 C,0,-0.0000000034,-1.4230332835,-0.5031182439 H,0,-0.8933517896,-1.9277301408,-0.1344915219 H,0,-0.0000000035,-1.4119532461,-1.5933288771 H,0,0.8933517806,-1.927730145,-0.1344915221 C,0,-1.2323829721,0.7115166442,-0.5031182391 H,0,-1.2227873778,1.7375304131,-0.1344915139 H,0,-1.2227873804,0.705976629,-1.5933288724 H,0,-2.1161391666,0.1901997343,-0.1344915171 C,0,1.2323829753,0.7115166385,-0.5031182394 H,0,2.1161391674,0.1901997244,-0.1344915176 H,0,1.2227873833,0.7059766233,-1.5933288726 H,0,1.2227873859,1.7375304074,-0.1344915141 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5094 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5094 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.5094 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.5094 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.0903 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.0903 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.0903 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0903 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0903 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.0903 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.0903 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.0903 calculate D2E/DX2 analytically ! ! R13 R(10,13) 1.0903 calculate D2E/DX2 analytically ! ! R14 R(14,15) 1.0903 calculate D2E/DX2 analytically ! ! R15 R(14,16) 1.0903 calculate D2E/DX2 analytically ! ! R16 R(14,17) 1.0903 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 109.4712 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 109.4712 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 109.4712 calculate D2E/DX2 analytically ! ! A4 A(6,1,10) 109.4712 calculate D2E/DX2 analytically ! ! A5 A(6,1,14) 109.4712 calculate D2E/DX2 analytically ! ! A6 A(10,1,14) 109.4712 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 108.8889 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 108.8889 calculate D2E/DX2 analytically ! ! A9 A(1,2,5) 108.8889 calculate D2E/DX2 analytically ! ! A10 A(3,2,4) 110.0472 calculate D2E/DX2 analytically ! ! A11 A(3,2,5) 110.0472 calculate D2E/DX2 analytically ! ! A12 A(4,2,5) 110.0472 calculate D2E/DX2 analytically ! ! A13 A(1,6,7) 108.8889 calculate D2E/DX2 analytically ! ! A14 A(1,6,8) 108.8889 calculate D2E/DX2 analytically ! ! A15 A(1,6,9) 108.8889 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 110.0472 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 110.0472 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 110.0472 calculate D2E/DX2 analytically ! ! A19 A(1,10,11) 108.8889 calculate D2E/DX2 analytically ! ! A20 A(1,10,12) 108.8889 calculate D2E/DX2 analytically ! ! A21 A(1,10,13) 108.8889 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 110.0472 calculate D2E/DX2 analytically ! ! A23 A(11,10,13) 110.0472 calculate D2E/DX2 analytically ! ! A24 A(12,10,13) 110.0472 calculate D2E/DX2 analytically ! ! A25 A(1,14,15) 108.8889 calculate D2E/DX2 analytically ! ! A26 A(1,14,16) 108.8889 calculate D2E/DX2 analytically ! ! A27 A(1,14,17) 108.8889 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 110.0472 calculate D2E/DX2 analytically ! ! A29 A(15,14,17) 110.0472 calculate D2E/DX2 analytically ! ! A30 A(16,14,17) 110.0472 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,4) -60.0 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,5) 60.0 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,3) -60.0 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,4) 60.0 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,5) 180.0 calculate D2E/DX2 analytically ! ! D7 D(14,1,2,3) 60.0 calculate D2E/DX2 analytically ! ! D8 D(14,1,2,4) 180.0 calculate D2E/DX2 analytically ! ! D9 D(14,1,2,5) -60.0 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,7) 60.0 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,8) 180.0 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,9) -60.0 calculate D2E/DX2 analytically ! ! D13 D(10,1,6,7) -60.0 calculate D2E/DX2 analytically ! ! D14 D(10,1,6,8) 60.0 calculate D2E/DX2 analytically ! ! D15 D(10,1,6,9) 180.0 calculate D2E/DX2 analytically ! ! D16 D(14,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D17 D(14,1,6,8) -60.0 calculate D2E/DX2 analytically ! ! D18 D(14,1,6,9) 60.0 calculate D2E/DX2 analytically ! ! D19 D(2,1,10,11) 60.0 calculate D2E/DX2 analytically ! ! D20 D(2,1,10,12) 180.0 calculate D2E/DX2 analytically ! ! D21 D(2,1,10,13) -60.0 calculate D2E/DX2 analytically ! ! D22 D(6,1,10,11) 180.0 calculate D2E/DX2 analytically ! ! D23 D(6,1,10,12) -60.0 calculate D2E/DX2 analytically ! ! D24 D(6,1,10,13) 60.0 calculate D2E/DX2 analytically ! ! D25 D(14,1,10,11) -60.0 calculate D2E/DX2 analytically ! ! D26 D(14,1,10,12) 60.0 calculate D2E/DX2 analytically ! ! D27 D(14,1,10,13) 180.0 calculate D2E/DX2 analytically ! ! D28 D(2,1,14,15) 60.0 calculate D2E/DX2 analytically ! ! D29 D(2,1,14,16) 180.0 calculate D2E/DX2 analytically ! ! D30 D(2,1,14,17) -60.0 calculate D2E/DX2 analytically ! ! D31 D(6,1,14,15) -60.0 calculate D2E/DX2 analytically ! ! D32 D(6,1,14,16) 60.0 calculate D2E/DX2 analytically ! ! D33 D(6,1,14,17) 180.0 calculate D2E/DX2 analytically ! ! D34 D(10,1,14,15) 180.0 calculate D2E/DX2 analytically ! ! D35 D(10,1,14,16) -60.0 calculate D2E/DX2 analytically ! ! D36 D(10,1,14,17) 60.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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 7 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.509355 3 1 0 0.000000 1.031554 1.862312 4 1 0 -0.893352 -0.515777 1.862312 5 1 0 0.893352 -0.515777 1.862312 6 6 0 0.000000 -1.423033 -0.503118 7 1 0 -0.893352 -1.927730 -0.134492 8 1 0 0.000000 -1.411953 -1.593329 9 1 0 0.893352 -1.927730 -0.134492 10 6 0 -1.232383 0.711517 -0.503118 11 1 0 -1.222787 1.737530 -0.134492 12 1 0 -1.222787 0.705977 -1.593329 13 1 0 -2.116139 0.190200 -0.134492 14 6 0 1.232383 0.711517 -0.503118 15 1 0 2.116139 0.190200 -0.134492 16 1 0 1.222787 0.705977 -1.593329 17 1 0 1.222787 1.737530 -0.134492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509355 0.000000 3 H 2.128922 1.090267 0.000000 4 H 2.128922 1.090267 1.786704 0.000000 5 H 2.128922 1.090267 1.786704 1.786704 0.000000 6 C 1.509355 2.464766 3.408850 2.686345 2.686345 7 H 2.128922 2.686345 3.680036 2.445575 3.028720 8 H 2.128922 3.408850 4.232278 3.680036 3.680036 9 H 2.128922 2.686345 3.680036 3.028720 2.445575 10 C 1.509355 2.464766 2.686345 2.686345 3.408850 11 H 2.128922 2.686345 2.445575 3.028720 3.680036 12 H 2.128922 3.408850 3.680036 3.680036 4.232278 13 H 2.128922 2.686345 3.028720 2.445575 3.680036 14 C 1.509355 2.464766 2.686345 3.408850 2.686345 15 H 2.128922 2.686345 3.028720 3.680036 2.445575 16 H 2.128922 3.408850 3.680036 4.232278 3.680036 17 H 2.128922 2.686345 2.445575 3.680036 3.028720 6 7 8 9 10 6 C 0.000000 7 H 1.090267 0.000000 8 H 1.090267 1.786704 0.000000 9 H 1.090267 1.786704 1.786704 0.000000 10 C 2.464766 2.686345 2.686345 3.408850 0.000000 11 H 3.408850 3.680036 3.680036 4.232278 1.090267 12 H 2.686345 3.028720 2.445575 3.680036 1.090267 13 H 2.686345 2.445575 3.028720 3.680036 1.090267 14 C 2.464766 3.408850 2.686345 2.686345 2.464766 15 H 2.686345 3.680036 3.028720 2.445575 3.408850 16 H 2.686345 3.680036 2.445575 3.028720 2.686345 17 H 3.408850 4.232278 3.680036 3.680036 2.686345 11 12 13 14 15 11 H 0.000000 12 H 1.786704 0.000000 13 H 1.786704 1.786704 0.000000 14 C 2.686345 2.686345 3.408850 0.000000 15 H 3.680036 3.680036 4.232278 1.090267 0.000000 16 H 3.028720 2.445575 3.680036 1.090267 1.786704 17 H 2.445575 3.028720 3.680036 1.090267 1.786704 16 17 16 H 0.000000 17 H 1.786704 0.000000 Stoichiometry C4H12N(1+) Framework group TD[O(N),4C3(C),6SGD(H2)] Deg. of freedom 3 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 6 0 0.871426 0.871426 0.871426 3 1 0 1.496336 1.496336 0.232946 4 1 0 0.232946 1.496336 1.496336 5 1 0 1.496336 0.232946 1.496336 6 6 0 -0.871426 -0.871426 0.871426 7 1 0 -1.496336 -0.232946 1.496336 8 1 0 -1.496336 -1.496336 0.232946 9 1 0 -0.232946 -1.496336 1.496336 10 6 0 -0.871426 0.871426 -0.871426 11 1 0 -0.232946 1.496336 -1.496336 12 1 0 -1.496336 0.232946 -1.496336 13 1 0 -1.496336 1.496336 -0.232946 14 6 0 0.871426 -0.871426 -0.871426 15 1 0 1.496336 -1.496336 -0.232946 16 1 0 0.232946 -1.496336 -1.496336 17 1 0 1.496336 -0.232946 -1.496336 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6177351 4.6177351 4.6177351 Standard basis: 6-31G(d,p) (6D, 7F) There are 36 symmetry adapted cartesian basis functions of A symmetry. There are 33 symmetry adapted cartesian basis functions of B1 symmetry. There are 33 symmetry adapted cartesian basis functions of B2 symmetry. There are 33 symmetry adapted cartesian basis functions of B3 symmetry. There are 36 symmetry adapted basis functions of A symmetry. There are 33 symmetry adapted basis functions of B1 symmetry. There are 33 symmetry adapted basis functions of B2 symmetry. There are 33 symmetry adapted basis functions of B3 symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0926992450 Hartrees. NAtoms= 17 NActive= 17 NUniq= 3 SFac= 4.00D+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= 135 RedAO= T EigKep= 5.45D-03 NBF= 36 33 33 33 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 36 33 33 33 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aab1817\Desktop\comp lab\project\AAB1817_NCAT_FREQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (A1) (T2) (T2) (T2) Keep R1 ints in memory in symmetry-blocked form, NReq=52778759. 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. SCF Done: E(RB3LYP) = -214.181284119 A.U. after 1 cycles NFock= 1 Conv=0.14D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 135 NBasis= 135 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 135 NOA= 21 NOB= 21 NVA= 114 NVB= 114 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 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=11111111111111111 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 symmetry-blocked form, NReq=52710525. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 2.00D-14 8.33D-09 XBig12= 2.57D+01 1.93D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.00D-14 8.33D-09 XBig12= 1.77D+00 3.38D-01. 12 vectors produced by pass 2 Test12= 2.00D-14 8.33D-09 XBig12= 2.59D-02 3.15D-02. 12 vectors produced by pass 3 Test12= 2.00D-14 8.33D-09 XBig12= 2.91D-04 4.41D-03. 12 vectors produced by pass 4 Test12= 2.00D-14 8.33D-09 XBig12= 2.12D-06 6.38D-04. 12 vectors produced by pass 5 Test12= 2.00D-14 8.33D-09 XBig12= 7.76D-09 2.58D-05. 11 vectors produced by pass 6 Test12= 2.00D-14 8.33D-09 XBig12= 2.12D-11 1.06D-06. 3 vectors produced by pass 7 Test12= 2.00D-14 8.33D-09 XBig12= 6.53D-14 4.10D-08. InvSVY: IOpt=1 It= 1 EMax= 8.83D-16 Solved reduced A of dimension 86 with 12 vectors. Isotropic polarizability for W= 0.000000 47.62 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 (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (A1) (T2) (T2) (T2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.64880 -10.41437 -10.41437 -10.41437 -10.41435 Alpha occ. eigenvalues -- -1.19650 -0.92555 -0.92555 -0.92555 -0.80743 Alpha occ. eigenvalues -- -0.69896 -0.69896 -0.69896 -0.62245 -0.62245 Alpha occ. eigenvalues -- -0.58032 -0.58032 -0.58032 -0.57934 -0.57934 Alpha occ. eigenvalues -- -0.57934 Alpha virt. eigenvalues -- -0.13303 -0.06861 -0.06665 -0.06665 -0.06665 Alpha virt. eigenvalues -- -0.02631 -0.02631 -0.02631 -0.01166 -0.01166 Alpha virt. eigenvalues -- -0.00427 -0.00427 -0.00427 0.03884 0.03884 Alpha virt. eigenvalues -- 0.03884 0.29167 0.29167 0.29167 0.29683 Alpha virt. eigenvalues -- 0.29683 0.37134 0.44841 0.44841 0.44841 Alpha virt. eigenvalues -- 0.54823 0.54823 0.54823 0.62478 0.62478 Alpha virt. eigenvalues -- 0.62478 0.67852 0.67852 0.67852 0.67960 Alpha virt. eigenvalues -- 0.72999 0.73113 0.73113 0.73113 0.73820 Alpha virt. eigenvalues -- 0.73820 0.77908 0.77908 0.77908 1.03588 Alpha virt. eigenvalues -- 1.03588 1.27499 1.27499 1.27499 1.30290 Alpha virt. eigenvalues -- 1.30290 1.30290 1.58820 1.61886 1.61886 Alpha virt. eigenvalues -- 1.61886 1.63903 1.63903 1.69280 1.69280 Alpha virt. eigenvalues -- 1.69280 1.82218 1.82218 1.82218 1.83656 Alpha virt. eigenvalues -- 1.86845 1.86845 1.86845 1.90601 1.91305 Alpha virt. eigenvalues -- 1.91305 1.91305 1.92354 1.92354 2.10491 Alpha virt. eigenvalues -- 2.10491 2.10491 2.21815 2.21815 2.21815 Alpha virt. eigenvalues -- 2.40714 2.40714 2.44135 2.44135 2.44135 Alpha virt. eigenvalues -- 2.47225 2.47827 2.47827 2.47827 2.66388 Alpha virt. eigenvalues -- 2.66388 2.66388 2.71253 2.71253 2.75262 Alpha virt. eigenvalues -- 2.75262 2.75262 2.95956 3.03736 3.03736 Alpha virt. eigenvalues -- 3.03736 3.20504 3.20504 3.20504 3.23309 Alpha virt. eigenvalues -- 3.23309 3.23309 3.32435 3.32435 3.96334 Alpha virt. eigenvalues -- 4.31133 4.33174 4.33174 4.33174 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -14.64880 -10.41437 -10.41437 -10.41437 -10.41435 1 1 N 1S 0.99272 0.00000 0.00000 0.00000 -0.00006 2 2S 0.03465 0.00000 0.00000 0.00000 0.00050 3 2PX 0.00000 0.00000 0.00002 0.00000 0.00000 4 2PY 0.00000 0.00002 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00002 0.00000 6 3S 0.00362 0.00000 0.00000 0.00000 0.00109 7 3PX 0.00000 0.00000 0.00068 0.00000 0.00000 8 3PY 0.00000 0.00068 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00068 0.00000 10 4XX -0.00835 0.00000 0.00000 0.00000 -0.00024 11 4YY -0.00835 0.00000 0.00000 0.00000 -0.00024 12 4ZZ -0.00835 0.00000 0.00000 0.00000 -0.00024 13 4XY 0.00000 0.00000 0.00000 -0.00035 0.00000 14 4XZ 0.00000 -0.00035 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.00035 0.00000 0.00000 16 2 C 1S 0.00000 0.49653 0.49653 0.49653 0.49637 17 2S -0.00003 0.02514 0.02514 0.02514 0.02434 18 2PX -0.00016 -0.00021 -0.00037 -0.00021 -0.00021 19 2PY -0.00016 -0.00037 -0.00021 -0.00021 -0.00021 20 2PZ -0.00016 -0.00021 -0.00021 -0.00037 -0.00021 21 3S -0.00017 -0.00866 -0.00866 -0.00866 -0.00552 22 3PX 0.00004 0.00002 0.00160 0.00002 -0.00018 23 3PY 0.00004 0.00160 0.00002 0.00002 -0.00018 24 3PZ 0.00004 0.00002 0.00002 0.00160 -0.00018 25 4XX 0.00010 -0.00436 -0.00445 -0.00436 -0.00457 26 4YY 0.00010 -0.00445 -0.00436 -0.00436 -0.00457 27 4ZZ 0.00010 -0.00436 -0.00436 -0.00445 -0.00457 28 4XY 0.00010 -0.00008 -0.00008 0.00003 0.00001 29 4XZ 0.00010 0.00003 -0.00008 -0.00008 0.00001 30 4YZ 0.00010 -0.00008 0.00003 -0.00008 0.00001 31 3 H 1S -0.00002 -0.00006 -0.00006 0.00014 -0.00015 32 2S -0.00004 0.00096 0.00096 0.00196 0.00107 33 3PX 0.00004 0.00009 -0.00002 0.00002 0.00004 34 3PY 0.00004 -0.00002 0.00009 0.00002 0.00004 35 3PZ 0.00002 -0.00008 -0.00008 -0.00011 -0.00003 36 4 H 1S -0.00002 -0.00006 0.00014 -0.00006 -0.00015 37 2S -0.00004 0.00096 0.00196 0.00096 0.00107 38 3PX 0.00002 -0.00008 -0.00011 -0.00008 -0.00003 39 3PY 0.00004 -0.00002 0.00002 0.00009 0.00004 40 3PZ 0.00004 0.00009 0.00002 -0.00002 0.00004 41 5 H 1S -0.00002 0.00014 -0.00006 -0.00006 -0.00015 42 2S -0.00004 0.00196 0.00096 0.00096 0.00107 43 3PX 0.00004 0.00002 -0.00002 0.00009 0.00004 44 3PY 0.00002 -0.00011 -0.00008 -0.00008 -0.00003 45 3PZ 0.00004 0.00002 0.00009 -0.00002 0.00004 46 6 C 1S 0.00000 -0.49653 -0.49653 0.49653 0.49637 47 2S -0.00003 -0.02514 -0.02514 0.02514 0.02434 48 2PX 0.00016 -0.00021 -0.00037 0.00021 0.00021 49 2PY 0.00016 -0.00037 -0.00021 0.00021 0.00021 50 2PZ -0.00016 0.00021 0.00021 -0.00037 -0.00021 51 3S -0.00017 0.00866 0.00866 -0.00866 -0.00552 52 3PX -0.00004 0.00002 0.00160 -0.00002 0.00018 53 3PY -0.00004 0.00160 0.00002 -0.00002 0.00018 54 3PZ 0.00004 -0.00002 -0.00002 0.00160 -0.00018 55 4XX 0.00010 0.00436 0.00445 -0.00436 -0.00457 56 4YY 0.00010 0.00445 0.00436 -0.00436 -0.00457 57 4ZZ 0.00010 0.00436 0.00436 -0.00445 -0.00457 58 4XY 0.00010 0.00008 0.00008 0.00003 0.00001 59 4XZ -0.00010 0.00003 -0.00008 0.00008 -0.00001 60 4YZ -0.00010 -0.00008 0.00003 0.00008 -0.00001 61 7 H 1S -0.00002 -0.00014 0.00006 -0.00006 -0.00015 62 2S -0.00004 -0.00196 -0.00096 0.00096 0.00107 63 3PX -0.00004 0.00002 -0.00002 -0.00009 -0.00004 64 3PY -0.00002 -0.00011 -0.00008 0.00008 0.00003 65 3PZ 0.00004 -0.00002 -0.00009 -0.00002 0.00004 66 8 H 1S -0.00002 0.00006 0.00006 0.00014 -0.00015 67 2S -0.00004 -0.00096 -0.00096 0.00196 0.00107 68 3PX -0.00004 0.00009 -0.00002 -0.00002 -0.00004 69 3PY -0.00004 -0.00002 0.00009 -0.00002 -0.00004 70 3PZ 0.00002 0.00008 0.00008 -0.00011 -0.00003 71 9 H 1S -0.00002 0.00006 -0.00014 -0.00006 -0.00015 72 2S -0.00004 -0.00096 -0.00196 0.00096 0.00107 73 3PX -0.00002 -0.00008 -0.00011 0.00008 0.00003 74 3PY -0.00004 -0.00002 0.00002 -0.00009 -0.00004 75 3PZ 0.00004 -0.00009 -0.00002 -0.00002 0.00004 76 10 C 1S 0.00000 0.49653 -0.49653 -0.49653 0.49637 77 2S -0.00003 0.02514 -0.02514 -0.02514 0.02434 78 2PX 0.00016 0.00021 -0.00037 -0.00021 0.00021 79 2PY -0.00016 -0.00037 0.00021 0.00021 -0.00021 80 2PZ 0.00016 0.00021 -0.00021 -0.00037 0.00021 81 3S -0.00017 -0.00866 0.00866 0.00866 -0.00552 82 3PX -0.00004 -0.00002 0.00160 0.00002 0.00018 83 3PY 0.00004 0.00160 -0.00002 -0.00002 -0.00018 84 3PZ -0.00004 -0.00002 0.00002 0.00160 0.00018 85 4XX 0.00010 -0.00436 0.00445 0.00436 -0.00457 86 4YY 0.00010 -0.00445 0.00436 0.00436 -0.00457 87 4ZZ 0.00010 -0.00436 0.00436 0.00445 -0.00457 88 4XY -0.00010 0.00008 -0.00008 0.00003 -0.00001 89 4XZ 0.00010 0.00003 0.00008 0.00008 0.00001 90 4YZ -0.00010 0.00008 0.00003 -0.00008 -0.00001 91 11 H 1S -0.00002 -0.00006 -0.00014 0.00006 -0.00015 92 2S -0.00004 0.00096 -0.00196 -0.00096 0.00107 93 3PX -0.00002 0.00008 -0.00011 -0.00008 0.00003 94 3PY 0.00004 -0.00002 -0.00002 -0.00009 0.00004 95 3PZ -0.00004 -0.00009 0.00002 -0.00002 -0.00004 96 12 H 1S -0.00002 0.00014 0.00006 0.00006 -0.00015 97 2S -0.00004 0.00196 -0.00096 -0.00096 0.00107 98 3PX -0.00004 -0.00002 -0.00002 0.00009 -0.00004 99 3PY 0.00002 -0.00011 0.00008 0.00008 -0.00003 100 3PZ -0.00004 -0.00002 0.00009 -0.00002 -0.00004 101 13 H 1S -0.00002 -0.00006 0.00006 -0.00014 -0.00015 102 2S -0.00004 0.00096 -0.00096 -0.00196 0.00107 103 3PX -0.00004 -0.00009 -0.00002 0.00002 -0.00004 104 3PY 0.00004 -0.00002 -0.00009 -0.00002 0.00004 105 3PZ -0.00002 0.00008 -0.00008 -0.00011 0.00003 106 14 C 1S 0.00000 -0.49653 0.49653 -0.49653 0.49637 107 2S -0.00003 -0.02514 0.02514 -0.02514 0.02434 108 2PX -0.00016 0.00021 -0.00037 0.00021 -0.00021 109 2PY 0.00016 -0.00037 0.00021 -0.00021 0.00021 110 2PZ 0.00016 -0.00021 0.00021 -0.00037 0.00021 111 3S -0.00017 0.00866 -0.00866 0.00866 -0.00552 112 3PX 0.00004 -0.00002 0.00160 -0.00002 -0.00018 113 3PY -0.00004 0.00160 -0.00002 0.00002 0.00018 114 3PZ -0.00004 0.00002 -0.00002 0.00160 0.00018 115 4XX 0.00010 0.00436 -0.00445 0.00436 -0.00457 116 4YY 0.00010 0.00445 -0.00436 0.00436 -0.00457 117 4ZZ 0.00010 0.00436 -0.00436 0.00445 -0.00457 118 4XY -0.00010 -0.00008 0.00008 0.00003 -0.00001 119 4XZ -0.00010 0.00003 0.00008 -0.00008 -0.00001 120 4YZ 0.00010 0.00008 0.00003 0.00008 0.00001 121 15 H 1S -0.00002 0.00006 -0.00006 -0.00014 -0.00015 122 2S -0.00004 -0.00096 0.00096 -0.00196 0.00107 123 3PX 0.00004 -0.00009 -0.00002 -0.00002 0.00004 124 3PY -0.00004 -0.00002 -0.00009 0.00002 -0.00004 125 3PZ -0.00002 -0.00008 0.00008 -0.00011 0.00003 126 16 H 1S -0.00002 0.00006 0.00014 0.00006 -0.00015 127 2S -0.00004 -0.00096 0.00196 -0.00096 0.00107 128 3PX 0.00002 0.00008 -0.00011 0.00008 -0.00003 129 3PY -0.00004 -0.00002 -0.00002 0.00009 -0.00004 130 3PZ -0.00004 0.00009 -0.00002 -0.00002 -0.00004 131 17 H 1S -0.00002 -0.00014 -0.00006 0.00006 -0.00015 132 2S -0.00004 -0.00196 0.00096 -0.00096 0.00107 133 3PX 0.00004 -0.00002 -0.00002 -0.00009 0.00004 134 3PY -0.00002 -0.00011 0.00008 -0.00008 0.00003 135 3PZ -0.00004 0.00002 -0.00009 -0.00002 -0.00004 6 7 8 9 10 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -1.19650 -0.92555 -0.92555 -0.92555 -0.80743 1 1 N 1S -0.18456 0.00000 0.00000 0.00000 -0.10170 2 2S 0.37966 0.00000 0.00000 0.00000 0.23464 3 2PX 0.00000 0.00000 0.23768 0.00000 0.00000 4 2PY 0.00000 0.23768 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.23768 0.00000 6 3S 0.43075 0.00000 0.00000 0.00000 0.36805 7 3PX 0.00000 0.00000 0.11797 0.00000 0.00000 8 3PY 0.00000 0.11797 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.11797 0.00000 10 4XX -0.00501 0.00000 0.00000 0.00000 -0.00606 11 4YY -0.00501 0.00000 0.00000 0.00000 -0.00606 12 4ZZ -0.00501 0.00000 0.00000 0.00000 -0.00606 13 4XY 0.00000 0.00000 0.00000 0.01367 0.00000 14 4XZ 0.00000 0.01367 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.01367 0.00000 0.00000 16 2 C 1S -0.05892 -0.09721 -0.09721 -0.09721 0.07372 17 2S 0.11088 0.19076 0.19076 0.19076 -0.14714 18 2PX -0.04266 -0.02474 0.01933 -0.02474 -0.07179 19 2PY -0.04266 0.01933 -0.02474 -0.02474 -0.07179 20 2PZ -0.04266 -0.02474 -0.02474 0.01933 -0.07179 21 3S 0.03491 0.16341 0.16341 0.16341 -0.17543 22 3PX 0.00245 -0.00393 0.00261 -0.00393 -0.00968 23 3PY 0.00245 0.00261 -0.00393 -0.00393 -0.00968 24 3PZ 0.00245 -0.00393 -0.00393 0.00261 -0.00968 25 4XX -0.00044 -0.00268 -0.00773 -0.00268 0.00446 26 4YY -0.00044 -0.00773 -0.00268 -0.00268 0.00446 27 4ZZ -0.00044 -0.00268 -0.00268 -0.00773 0.00446 28 4XY 0.00747 0.00059 0.00059 0.00301 0.00792 29 4XZ 0.00747 0.00301 0.00059 0.00059 0.00792 30 4YZ 0.00747 0.00059 0.00301 0.00059 0.00792 31 3 H 1S 0.02341 0.06939 0.06939 0.04837 -0.07938 32 2S 0.00347 0.01770 0.01770 0.00742 -0.03232 33 3PX -0.00232 -0.00433 -0.00329 -0.00317 0.00271 34 3PY -0.00232 -0.00329 -0.00433 -0.00317 0.00271 35 3PZ 0.00138 0.00360 0.00360 0.00361 -0.00416 36 4 H 1S 0.02341 0.06939 0.04837 0.06939 -0.07938 37 2S 0.00347 0.01770 0.00742 0.01770 -0.03232 38 3PX 0.00138 0.00360 0.00361 0.00360 -0.00416 39 3PY -0.00232 -0.00329 -0.00317 -0.00433 0.00271 40 3PZ -0.00232 -0.00433 -0.00317 -0.00329 0.00271 41 5 H 1S 0.02341 0.04837 0.06939 0.06939 -0.07938 42 2S 0.00347 0.00742 0.01770 0.01770 -0.03232 43 3PX -0.00232 -0.00317 -0.00329 -0.00433 0.00271 44 3PY 0.00138 0.00361 0.00360 0.00360 -0.00416 45 3PZ -0.00232 -0.00317 -0.00433 -0.00329 0.00271 46 6 C 1S -0.05892 0.09721 0.09721 -0.09721 0.07372 47 2S 0.11088 -0.19076 -0.19076 0.19076 -0.14714 48 2PX 0.04266 -0.02474 0.01933 0.02474 0.07179 49 2PY 0.04266 0.01933 -0.02474 0.02474 0.07179 50 2PZ -0.04266 0.02474 0.02474 0.01933 -0.07179 51 3S 0.03491 -0.16341 -0.16341 0.16341 -0.17543 52 3PX -0.00245 -0.00393 0.00261 0.00393 0.00968 53 3PY -0.00245 0.00261 -0.00393 0.00393 0.00968 54 3PZ 0.00245 0.00393 0.00393 0.00261 -0.00968 55 4XX -0.00044 0.00268 0.00773 -0.00268 0.00446 56 4YY -0.00044 0.00773 0.00268 -0.00268 0.00446 57 4ZZ -0.00044 0.00268 0.00268 -0.00773 0.00446 58 4XY 0.00747 -0.00059 -0.00059 0.00301 0.00792 59 4XZ -0.00747 0.00301 0.00059 -0.00059 -0.00792 60 4YZ -0.00747 0.00059 0.00301 -0.00059 -0.00792 61 7 H 1S 0.02341 -0.04837 -0.06939 0.06939 -0.07938 62 2S 0.00347 -0.00742 -0.01770 0.01770 -0.03232 63 3PX 0.00232 -0.00317 -0.00329 0.00433 -0.00271 64 3PY -0.00138 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0.00026 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 131 17 H 1S -0.00040 -0.00527 0.00004 0.00004 0.00000 132 2S -0.00527 -0.01262 0.00008 0.00009 0.00000 133 3PX 0.00004 0.00009 0.00000 0.00000 0.00000 134 3PY 0.00004 0.00008 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 132 133 134 135 131 17 H 1S 0.21392 132 2S 0.09196 0.10135 133 3PX 0.00000 0.00000 0.00026 134 3PY 0.00000 0.00000 0.00000 0.00021 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 Gross orbital populations: 1 1 1 N 1S 1.99176 2 2S 0.77961 3 2PX 0.82473 4 2PY 0.82473 5 2PZ 0.82473 6 3S 0.88666 7 3PX 0.41425 8 3PY 0.41425 9 3PZ 0.41425 10 4XX -0.00508 11 4YY -0.00508 12 4ZZ -0.00508 13 4XY 0.01243 14 4XZ 0.01243 15 4YZ 0.01243 16 2 C 1S 1.99207 17 2S 0.69481 18 2PX 0.69693 19 2PY 0.69693 20 2PZ 0.69693 21 3S 0.60783 22 3PX 0.27017 23 3PY 0.27017 24 3PZ 0.27017 25 4XX -0.01202 26 4YY -0.01202 27 4ZZ -0.01202 28 4XY 0.01189 29 4XZ 0.01189 30 4YZ 0.01189 31 3 H 1S 0.52573 32 2S 0.28078 33 3PX 0.00420 34 3PY 0.00420 35 3PZ 0.00345 36 4 H 1S 0.52573 37 2S 0.28078 38 3PX 0.00345 39 3PY 0.00420 40 3PZ 0.00420 41 5 H 1S 0.52573 42 2S 0.28078 43 3PX 0.00420 44 3PY 0.00345 45 3PZ 0.00420 46 6 C 1S 1.99207 47 2S 0.69481 48 2PX 0.69693 49 2PY 0.69693 50 2PZ 0.69693 51 3S 0.60783 52 3PX 0.27017 53 3PY 0.27017 54 3PZ 0.27017 55 4XX -0.01202 56 4YY -0.01202 57 4ZZ -0.01202 58 4XY 0.01189 59 4XZ 0.01189 60 4YZ 0.01189 61 7 H 1S 0.52573 62 2S 0.28078 63 3PX 0.00420 64 3PY 0.00345 65 3PZ 0.00420 66 8 H 1S 0.52573 67 2S 0.28078 68 3PX 0.00420 69 3PY 0.00420 70 3PZ 0.00345 71 9 H 1S 0.52573 72 2S 0.28078 73 3PX 0.00345 74 3PY 0.00420 75 3PZ 0.00420 76 10 C 1S 1.99207 77 2S 0.69481 78 2PX 0.69693 79 2PY 0.69693 80 2PZ 0.69693 81 3S 0.60783 82 3PX 0.27017 83 3PY 0.27017 84 3PZ 0.27017 85 4XX -0.01202 86 4YY -0.01202 87 4ZZ -0.01202 88 4XY 0.01189 89 4XZ 0.01189 90 4YZ 0.01189 91 11 H 1S 0.52573 92 2S 0.28078 93 3PX 0.00345 94 3PY 0.00420 95 3PZ 0.00420 96 12 H 1S 0.52573 97 2S 0.28078 98 3PX 0.00420 99 3PY 0.00345 100 3PZ 0.00420 101 13 H 1S 0.52573 102 2S 0.28078 103 3PX 0.00420 104 3PY 0.00420 105 3PZ 0.00345 106 14 C 1S 1.99207 107 2S 0.69481 108 2PX 0.69693 109 2PY 0.69693 110 2PZ 0.69693 111 3S 0.60783 112 3PX 0.27017 113 3PY 0.27017 114 3PZ 0.27017 115 4XX -0.01202 116 4YY -0.01202 117 4ZZ -0.01202 118 4XY 0.01189 119 4XZ 0.01189 120 4YZ 0.01189 121 15 H 1S 0.52573 122 2S 0.28078 123 3PX 0.00420 124 3PY 0.00420 125 3PZ 0.00345 126 16 H 1S 0.52573 127 2S 0.28078 128 3PX 0.00345 129 3PY 0.00420 130 3PZ 0.00420 131 17 H 1S 0.52573 132 2S 0.28078 133 3PX 0.00420 134 3PY 0.00345 135 3PZ 0.00420 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.780469 0.240673 -0.028843 -0.028843 -0.028843 0.240673 2 C 0.240673 4.928780 0.390107 0.390107 0.390107 -0.045934 3 H -0.028843 0.390107 0.499912 -0.023032 -0.023032 0.003863 4 H -0.028843 0.390107 -0.023032 0.499912 -0.023032 -0.002992 5 H -0.028843 0.390107 -0.023032 -0.023032 0.499912 -0.002992 6 C 0.240673 -0.045934 0.003863 -0.002992 -0.002992 4.928780 7 H -0.028843 -0.002992 0.000010 0.003157 -0.000389 0.390107 8 H -0.028843 0.003863 -0.000192 0.000010 0.000010 0.390107 9 H -0.028843 -0.002992 0.000010 -0.000389 0.003157 0.390107 10 C 0.240673 -0.045934 -0.002992 -0.002992 0.003863 -0.045934 11 H -0.028843 -0.002992 0.003157 -0.000389 0.000010 0.003863 12 H -0.028843 0.003863 0.000010 0.000010 -0.000192 -0.002992 13 H -0.028843 -0.002992 -0.000389 0.003157 0.000010 -0.002992 14 C 0.240673 -0.045934 -0.002992 0.003863 -0.002992 -0.045934 15 H -0.028843 -0.002992 -0.000389 0.000010 0.003157 -0.002992 16 H -0.028843 0.003863 0.000010 -0.000192 0.000010 -0.002992 17 H -0.028843 -0.002992 0.003157 0.000010 -0.000389 0.003863 7 8 9 10 11 12 1 N -0.028843 -0.028843 -0.028843 0.240673 -0.028843 -0.028843 2 C -0.002992 0.003863 -0.002992 -0.045934 -0.002992 0.003863 3 H 0.000010 -0.000192 0.000010 -0.002992 0.003157 0.000010 4 H 0.003157 0.000010 -0.000389 -0.002992 -0.000389 0.000010 5 H -0.000389 0.000010 0.003157 0.003863 0.000010 -0.000192 6 C 0.390107 0.390107 0.390107 -0.045934 0.003863 -0.002992 7 H 0.499912 -0.023032 -0.023032 -0.002992 0.000010 -0.000389 8 H -0.023032 0.499912 -0.023032 -0.002992 0.000010 0.003157 9 H -0.023032 -0.023032 0.499912 0.003863 -0.000192 0.000010 10 C -0.002992 -0.002992 0.003863 4.928780 0.390107 0.390107 11 H 0.000010 0.000010 -0.000192 0.390107 0.499912 -0.023032 12 H -0.000389 0.003157 0.000010 0.390107 -0.023032 0.499912 13 H 0.003157 -0.000389 0.000010 0.390107 -0.023032 -0.023032 14 C 0.003863 -0.002992 -0.002992 -0.045934 -0.002992 -0.002992 15 H 0.000010 -0.000389 0.003157 0.003863 0.000010 0.000010 16 H 0.000010 0.003157 -0.000389 -0.002992 -0.000389 0.003157 17 H -0.000192 0.000010 0.000010 -0.002992 0.003157 -0.000389 13 14 15 16 17 1 N -0.028843 0.240673 -0.028843 -0.028843 -0.028843 2 C -0.002992 -0.045934 -0.002992 0.003863 -0.002992 3 H -0.000389 -0.002992 -0.000389 0.000010 0.003157 4 H 0.003157 0.003863 0.000010 -0.000192 0.000010 5 H 0.000010 -0.002992 0.003157 0.000010 -0.000389 6 C -0.002992 -0.045934 -0.002992 -0.002992 0.003863 7 H 0.003157 0.003863 0.000010 0.000010 -0.000192 8 H -0.000389 -0.002992 -0.000389 0.003157 0.000010 9 H 0.000010 -0.002992 0.003157 -0.000389 0.000010 10 C 0.390107 -0.045934 0.003863 -0.002992 -0.002992 11 H -0.023032 -0.002992 0.000010 -0.000389 0.003157 12 H -0.023032 -0.002992 0.000010 0.003157 -0.000389 13 H 0.499912 0.003863 -0.000192 0.000010 0.000010 14 C 0.003863 4.928780 0.390107 0.390107 0.390107 15 H -0.000192 0.390107 0.499912 -0.023032 -0.023032 16 H 0.000010 0.390107 -0.023032 0.499912 -0.023032 17 H 0.000010 0.390107 -0.023032 -0.023032 0.499912 Mulliken charges: 1 1 N -0.397041 2 C -0.195609 3 H 0.181623 4 H 0.181623 5 H 0.181623 6 C -0.195609 7 H 0.181623 8 H 0.181623 9 H 0.181623 10 C -0.195609 11 H 0.181623 12 H 0.181623 13 H 0.181623 14 C -0.195609 15 H 0.181623 16 H 0.181623 17 H 0.181623 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.397041 2 C 0.349260 6 C 0.349260 10 C 0.349260 14 C 0.349260 APT charges: 1 1 N -0.362811 2 C 0.190873 3 H 0.049943 4 H 0.049943 5 H 0.049943 6 C 0.190873 7 H 0.049943 8 H 0.049943 9 H 0.049943 10 C 0.190873 11 H 0.049943 12 H 0.049943 13 H 0.049943 14 C 0.190873 15 H 0.049943 16 H 0.049943 17 H 0.049943 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.362811 2 C 0.340703 6 C 0.340703 10 C 0.340703 14 C 0.340703 Electronic spatial extent (au): = 447.1040 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.8389 YY= -25.8389 ZZ= -25.8389 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.9829 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.0922 YYYY= -181.0922 ZZZZ= -181.0922 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.9832 XXZZ= -53.9832 YYZZ= -53.9832 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.130926992450D+02 E-N=-9.116450347510D+02 KE= 2.120109060304D+02 Symmetry A KE= 8.621727059571D+01 Symmetry B1 KE= 4.193121181158D+01 Symmetry B2 KE= 4.193121181158D+01 Symmetry B3 KE= 4.193121181158D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.648803 21.960527 2 (T2)--O -10.414370 15.884884 3 (T2)--O -10.414370 15.884884 4 (T2)--O -10.414370 15.884884 5 (A1)--O -10.414352 15.880954 6 (A1)--O -1.196503 1.779511 7 (T2)--O -0.925554 1.425125 8 (T2)--O -0.925554 1.425125 9 (T2)--O -0.925554 1.425125 10 (A1)--O -0.807429 1.477355 11 (T2)--O -0.698961 1.209851 12 (T2)--O -0.698961 1.209851 13 (T2)--O -0.698961 1.209851 14 (E)--O -0.622454 1.005144 15 (E)--O -0.622454 1.005144 16 (T1)--O -0.580320 1.123450 17 (T1)--O -0.580320 1.123450 18 (T1)--O -0.580320 1.123450 19 (T2)--O -0.579340 1.322295 20 (T2)--O -0.579340 1.322295 21 (T2)--O -0.579340 1.322295 22 (A1)--V -0.133029 1.097309 23 (A1)--V -0.068609 1.894417 24 (T2)--V -0.066647 1.236653 25 (T2)--V -0.066647 1.236653 26 (T2)--V -0.066647 1.236653 27 (T2)--V -0.026312 1.422649 28 (T2)--V -0.026312 1.422649 29 (T2)--V -0.026312 1.422649 30 (E)--V -0.011657 0.925649 31 (E)--V -0.011657 0.925649 32 (T2)--V -0.004265 1.251477 33 (T2)--V -0.004265 1.251477 34 (T2)--V -0.004265 1.251477 35 (T1)--V 0.038841 1.082534 36 (T1)--V 0.038841 1.082534 37 (T1)--V 0.038841 1.082534 38 (T2)--V 0.291672 1.860906 39 (T2)--V 0.291672 1.860906 40 (T2)--V 0.291672 1.860906 41 (E)--V 0.296826 1.612303 42 (E)--V 0.296826 1.612303 43 (A1)--V 0.371343 2.562392 44 (T2)--V 0.448413 1.799393 45 (T2)--V 0.448413 1.799393 46 (T2)--V 0.448413 1.799393 47 (T2)--V 0.548226 2.690341 48 (T2)--V 0.548226 2.690341 49 (T2)--V 0.548226 2.690341 50 (T1)--V 0.624778 2.185078 51 (T1)--V 0.624778 2.185078 52 (T1)--V 0.624778 2.185078 53 (T1)--V 0.678516 2.038396 54 (T1)--V 0.678516 2.038396 55 (T1)--V 0.678516 2.038396 56 (A1)--V 0.679599 2.465870 57 (A1)--V 0.729989 2.007715 58 (T2)--V 0.731132 2.542674 59 (T2)--V 0.731132 2.542674 60 (T2)--V 0.731132 2.542674 61 (E)--V 0.738197 2.409506 62 (E)--V 0.738197 2.409506 63 (T2)--V 0.779083 2.514787 64 (T2)--V 0.779083 2.514787 65 (T2)--V 0.779083 2.514787 66 (E)--V 1.035885 2.366884 67 (E)--V 1.035885 2.366884 68 (T2)--V 1.274990 2.475911 69 (T2)--V 1.274990 2.475911 70 (T2)--V 1.274990 2.475911 71 (T1)--V 1.302900 2.559975 72 (T1)--V 1.302900 2.559975 73 (T1)--V 1.302900 2.559975 74 (A1)--V 1.588200 3.270518 75 (T2)--V 1.618863 3.118381 76 (T2)--V 1.618863 3.118381 77 (T2)--V 1.618863 3.118381 78 (E)--V 1.639027 2.948481 79 (E)--V 1.639027 2.948481 80 (T2)--V 1.692805 3.372497 81 (T2)--V 1.692805 3.372497 82 (T2)--V 1.692805 3.372497 83 (T1)--V 1.822184 2.892595 84 (T1)--V 1.822184 2.892595 85 (T1)--V 1.822184 2.892595 86 (A2)--V 1.836558 2.834188 87 (T2)--V 1.868450 3.234791 88 (T2)--V 1.868450 3.234791 89 (T2)--V 1.868450 3.234791 90 (A1)--V 1.906009 3.698958 91 (T1)--V 1.913051 3.202156 92 (T1)--V 1.913051 3.202156 93 (T1)--V 1.913051 3.202156 94 (E)--V 1.923537 3.138689 95 (E)--V 1.923537 3.138689 96 (T2)--V 2.104907 3.465448 97 (T2)--V 2.104907 3.465448 98 (T2)--V 2.104907 3.465448 99 (T1)--V 2.218155 3.347274 100 (T1)--V 2.218155 3.347274 101 (T1)--V 2.218155 3.347274 102 (E)--V 2.407140 3.679459 103 (E)--V 2.407140 3.679459 104 (T2)--V 2.441352 3.627411 105 (T2)--V 2.441352 3.627411 106 (T2)--V 2.441352 3.627411 107 (A1)--V 2.472252 3.568527 108 (T2)--V 2.478268 3.769324 109 (T2)--V 2.478268 3.769324 110 (T2)--V 2.478268 3.769324 111 (T1)--V 2.663877 3.788207 112 (T1)--V 2.663877 3.788207 113 (T1)--V 2.663877 3.788207 114 (E)--V 2.712532 4.020568 115 (E)--V 2.712532 4.020568 116 (T2)--V 2.752621 4.201842 117 (T2)--V 2.752621 4.201842 118 (T2)--V 2.752621 4.201842 119 (A1)--V 2.959563 4.909064 120 (T2)--V 3.037357 4.950936 121 (T2)--V 3.037357 4.950936 122 (T2)--V 3.037357 4.950936 123 (T1)--V 3.205041 5.056075 124 (T1)--V 3.205041 5.056075 125 (T1)--V 3.205041 5.056075 126 (T2)--V 3.233088 5.098582 127 (T2)--V 3.233088 5.098582 128 (T2)--V 3.233088 5.098582 129 (E)--V 3.324349 5.146640 130 (E)--V 3.324349 5.146640 131 (A1)--V 3.963338 10.541551 132 (A1)--V 4.311334 10.095321 133 (T2)--V 4.331736 10.115414 134 (T2)--V 4.331736 10.115414 135 (T2)--V 4.331736 10.115414 Total kinetic energy from orbitals= 2.120109060304D+02 Exact polarizability: 47.618 0.000 47.618 0.000 0.000 47.618 Approx polarizability: 63.545 0.000 63.545 0.000 0.000 63.545 ******************************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: Optimisation and frequency analysis for N(CH3)4 + trial 1 Storage needed: 55694 in NPA, 73609 in NBO ( 805304753 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99950 -14.47971 2 N 1 S Val( 2S) 1.25371 -0.81909 3 N 1 S Ryd( 3S) 0.00062 1.57284 4 N 1 S Ryd( 4S) 0.00000 3.84426 5 N 1 px Val( 2p) 1.34533 -0.49712 6 N 1 px Ryd( 3p) 0.00024 0.77519 7 N 1 py Val( 2p) 1.34533 -0.49712 8 N 1 py Ryd( 3p) 0.00024 0.77519 9 N 1 pz Val( 2p) 1.34533 -0.49712 10 N 1 pz Ryd( 3p) 0.00024 0.77519 11 N 1 dxy Ryd( 3d) 0.00106 2.14143 12 N 1 dxz Ryd( 3d) 0.00106 2.14143 13 N 1 dyz Ryd( 3d) 0.00106 2.14143 14 N 1 dx2y2 Ryd( 3d) 0.00070 1.71283 15 N 1 dz2 Ryd( 3d) 0.00070 1.71283 16 C 2 S Cor( 1S) 1.99947 -10.29169 17 C 2 S Val( 2S) 1.11521 -0.47644 18 C 2 S Ryd( 3S) 0.00132 1.10842 19 C 2 S Ryd( 4S) 0.00001 4.13164 20 C 2 px Val( 2p) 1.11810 -0.28839 21 C 2 px Ryd( 3p) 0.00313 0.48244 22 C 2 py Val( 2p) 1.11810 -0.28839 23 C 2 py Ryd( 3p) 0.00313 0.48244 24 C 2 pz Val( 2p) 1.11810 -0.28839 25 C 2 pz Ryd( 3p) 0.00313 0.48244 26 C 2 dxy Ryd( 3d) 0.00114 2.26496 27 C 2 dxz Ryd( 3d) 0.00114 2.26496 28 C 2 dyz Ryd( 3d) 0.00114 2.26496 29 C 2 dx2y2 Ryd( 3d) 0.00017 1.85419 30 C 2 dz2 Ryd( 3d) 0.00017 1.85419 31 H 3 S Val( 1S) 0.72991 -0.09199 32 H 3 S Ryd( 2S) 0.00050 0.47461 33 H 3 px Ryd( 2p) 0.00019 2.37447 34 H 3 py Ryd( 2p) 0.00019 2.37447 35 H 3 pz Ryd( 2p) 0.00012 2.35327 36 H 4 S Val( 1S) 0.72991 -0.09199 37 H 4 S Ryd( 2S) 0.00050 0.47461 38 H 4 px Ryd( 2p) 0.00012 2.35327 39 H 4 py Ryd( 2p) 0.00019 2.37447 40 H 4 pz Ryd( 2p) 0.00019 2.37447 41 H 5 S Val( 1S) 0.72991 -0.09199 42 H 5 S Ryd( 2S) 0.00050 0.47461 43 H 5 px Ryd( 2p) 0.00019 2.37447 44 H 5 py Ryd( 2p) 0.00012 2.35327 45 H 5 pz Ryd( 2p) 0.00019 2.37447 46 C 6 S Cor( 1S) 1.99947 -10.29169 47 C 6 S Val( 2S) 1.11521 -0.47644 48 C 6 S Ryd( 3S) 0.00132 1.10842 49 C 6 S Ryd( 4S) 0.00001 4.13164 50 C 6 px Val( 2p) 1.11810 -0.28839 51 C 6 px Ryd( 3p) 0.00313 0.48244 52 C 6 py Val( 2p) 1.11810 -0.28839 53 C 6 py Ryd( 3p) 0.00313 0.48244 54 C 6 pz Val( 2p) 1.11810 -0.28839 55 C 6 pz Ryd( 3p) 0.00313 0.48244 56 C 6 dxy Ryd( 3d) 0.00114 2.26496 57 C 6 dxz Ryd( 3d) 0.00114 2.26496 58 C 6 dyz Ryd( 3d) 0.00114 2.26496 59 C 6 dx2y2 Ryd( 3d) 0.00017 1.85419 60 C 6 dz2 Ryd( 3d) 0.00017 1.85419 61 H 7 S Val( 1S) 0.72991 -0.09199 62 H 7 S Ryd( 2S) 0.00050 0.47461 63 H 7 px Ryd( 2p) 0.00019 2.37447 64 H 7 py Ryd( 2p) 0.00012 2.35327 65 H 7 pz Ryd( 2p) 0.00019 2.37447 66 H 8 S Val( 1S) 0.72991 -0.09199 67 H 8 S Ryd( 2S) 0.00050 0.47461 68 H 8 px Ryd( 2p) 0.00019 2.37447 69 H 8 py Ryd( 2p) 0.00019 2.37447 70 H 8 pz Ryd( 2p) 0.00012 2.35327 71 H 9 S Val( 1S) 0.72991 -0.09199 72 H 9 S Ryd( 2S) 0.00050 0.47461 73 H 9 px Ryd( 2p) 0.00012 2.35327 74 H 9 py Ryd( 2p) 0.00019 2.37447 75 H 9 pz Ryd( 2p) 0.00019 2.37447 76 C 10 S Cor( 1S) 1.99947 -10.29169 77 C 10 S Val( 2S) 1.11521 -0.47644 78 C 10 S Ryd( 3S) 0.00132 1.10842 79 C 10 S Ryd( 4S) 0.00001 4.13164 80 C 10 px Val( 2p) 1.11810 -0.28839 81 C 10 px Ryd( 3p) 0.00313 0.48244 82 C 10 py Val( 2p) 1.11810 -0.28839 83 C 10 py Ryd( 3p) 0.00313 0.48244 84 C 10 pz Val( 2p) 1.11810 -0.28839 85 C 10 pz Ryd( 3p) 0.00313 0.48244 86 C 10 dxy Ryd( 3d) 0.00114 2.26496 87 C 10 dxz Ryd( 3d) 0.00114 2.26496 88 C 10 dyz Ryd( 3d) 0.00114 2.26496 89 C 10 dx2y2 Ryd( 3d) 0.00017 1.85419 90 C 10 dz2 Ryd( 3d) 0.00017 1.85419 91 H 11 S Val( 1S) 0.72991 -0.09199 92 H 11 S Ryd( 2S) 0.00050 0.47461 93 H 11 px Ryd( 2p) 0.00012 2.35327 94 H 11 py Ryd( 2p) 0.00019 2.37447 95 H 11 pz Ryd( 2p) 0.00019 2.37447 96 H 12 S Val( 1S) 0.72991 -0.09199 97 H 12 S Ryd( 2S) 0.00050 0.47461 98 H 12 px Ryd( 2p) 0.00019 2.37447 99 H 12 py Ryd( 2p) 0.00012 2.35327 100 H 12 pz Ryd( 2p) 0.00019 2.37447 101 H 13 S Val( 1S) 0.72991 -0.09199 102 H 13 S Ryd( 2S) 0.00050 0.47461 103 H 13 px Ryd( 2p) 0.00019 2.37447 104 H 13 py Ryd( 2p) 0.00019 2.37447 105 H 13 pz Ryd( 2p) 0.00012 2.35327 106 C 14 S Cor( 1S) 1.99947 -10.29169 107 C 14 S Val( 2S) 1.11521 -0.47644 108 C 14 S Ryd( 3S) 0.00132 1.10842 109 C 14 S Ryd( 4S) 0.00001 4.13164 110 C 14 px Val( 2p) 1.11810 -0.28839 111 C 14 px Ryd( 3p) 0.00313 0.48244 112 C 14 py Val( 2p) 1.11810 -0.28839 113 C 14 py Ryd( 3p) 0.00313 0.48244 114 C 14 pz Val( 2p) 1.11810 -0.28839 115 C 14 pz Ryd( 3p) 0.00313 0.48244 116 C 14 dxy Ryd( 3d) 0.00114 2.26496 117 C 14 dxz Ryd( 3d) 0.00114 2.26496 118 C 14 dyz Ryd( 3d) 0.00114 2.26496 119 C 14 dx2y2 Ryd( 3d) 0.00017 1.85419 120 C 14 dz2 Ryd( 3d) 0.00017 1.85419 121 H 15 S Val( 1S) 0.72991 -0.09199 122 H 15 S Ryd( 2S) 0.00050 0.47461 123 H 15 px Ryd( 2p) 0.00019 2.37447 124 H 15 py Ryd( 2p) 0.00019 2.37447 125 H 15 pz Ryd( 2p) 0.00012 2.35327 126 H 16 S Val( 1S) 0.72991 -0.09199 127 H 16 S Ryd( 2S) 0.00050 0.47461 128 H 16 px Ryd( 2p) 0.00012 2.35327 129 H 16 py Ryd( 2p) 0.00019 2.37447 130 H 16 pz Ryd( 2p) 0.00019 2.37447 131 H 17 S Val( 1S) 0.72991 -0.09199 132 H 17 S Ryd( 2S) 0.00050 0.47461 133 H 17 px Ryd( 2p) 0.00019 2.37447 134 H 17 py Ryd( 2p) 0.00012 2.35327 135 H 17 pz Ryd( 2p) 0.00019 2.37447 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.29510 1.99950 5.28969 0.00591 7.29510 C 2 -0.48348 1.99947 4.46951 0.01450 6.48348 H 3 0.26908 0.00000 0.72991 0.00100 0.73092 H 4 0.26908 0.00000 0.72991 0.00100 0.73092 H 5 0.26908 0.00000 0.72991 0.00100 0.73092 C 6 -0.48348 1.99947 4.46951 0.01450 6.48348 H 7 0.26908 0.00000 0.72991 0.00100 0.73092 H 8 0.26908 0.00000 0.72991 0.00100 0.73092 H 9 0.26908 0.00000 0.72991 0.00100 0.73092 C 10 -0.48348 1.99947 4.46951 0.01450 6.48348 H 11 0.26908 0.00000 0.72991 0.00100 0.73092 H 12 0.26908 0.00000 0.72991 0.00100 0.73092 H 13 0.26908 0.00000 0.72991 0.00100 0.73092 C 14 -0.48348 1.99947 4.46951 0.01450 6.48348 H 15 0.26908 0.00000 0.72991 0.00100 0.73092 H 16 0.26908 0.00000 0.72991 0.00100 0.73092 H 17 0.26908 0.00000 0.72991 0.00100 0.73092 ======================================================================= * Total * 1.00000 9.99736 31.92669 0.07595 42.00000 Natural Population -------------------------------------------------------- Core 9.99736 ( 99.9736% of 10) Valence 31.92669 ( 99.7709% of 32) Natural Minimal Basis 41.92405 ( 99.8192% of 42) Natural Rydberg Basis 0.07595 ( 0.1808% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.25)2p( 4.04) C 2 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 3 1S( 0.73) H 4 1S( 0.73) H 5 1S( 0.73) C 6 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 7 1S( 0.73) H 8 1S( 0.73) H 9 1S( 0.73) C 10 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 11 1S( 0.73) H 12 1S( 0.73) H 13 1S( 0.73) C 14 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 15 1S( 0.73) H 16 1S( 0.73) H 17 1S( 0.73) 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 41.82956 0.17044 5 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99735 ( 99.973% of 10) Valence Lewis 31.83221 ( 99.476% of 32) ================== ============================ Total Lewis 41.82956 ( 99.594% of 42) ----------------------------------------------------- Valence non-Lewis 0.12720 ( 0.303% of 42) Rydberg non-Lewis 0.04324 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.17044 ( 0.406% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98451) BD ( 1) N 1 - C 2 ( 66.35%) 0.8146* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.4999 -0.0001 0.4999 -0.0001 0.4999 -0.0001 0.0103 0.0103 0.0103 0.0000 0.0000 ( 33.65%) 0.5801* C 2 s( 20.78%)p 3.80( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.5129 -0.0218 -0.5129 -0.0218 -0.5129 -0.0218 0.0234 0.0234 0.0234 0.0000 0.0000 2. (1.98451) BD ( 1) N 1 - C 6 ( 66.35%) 0.8146* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0007 0.0000 0.4999 -0.0001 0.4999 -0.0001 -0.4999 0.0001 -0.0103 0.0103 0.0103 0.0000 0.0000 ( 33.65%) 0.5801* C 6 s( 20.78%)p 3.80( 79.06%)d 0.01( 0.16%) -0.0003 -0.4552 0.0237 -0.0026 -0.5129 -0.0218 -0.5129 -0.0218 0.5129 0.0218 -0.0234 0.0234 0.0234 0.0000 0.0000 3. (1.98451) BD ( 1) N 1 - C 10 ( 66.35%) 0.8146* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0007 0.0000 0.4999 -0.0001 -0.4999 0.0001 0.4999 -0.0001 0.0103 -0.0103 0.0103 0.0000 0.0000 ( 33.65%) 0.5801* C 10 s( 20.78%)p 3.80( 79.06%)d 0.01( 0.16%) -0.0003 -0.4552 0.0237 -0.0026 -0.5129 -0.0218 0.5129 0.0218 -0.5129 -0.0218 0.0234 -0.0234 0.0234 0.0000 0.0000 4. (1.98451) BD ( 1) N 1 - C 14 ( 66.35%) 0.8146* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.4999 -0.0001 -0.4999 0.0001 -0.4999 0.0001 -0.0103 -0.0103 0.0103 0.0000 0.0000 ( 33.65%) 0.5801* C 14 s( 20.78%)p 3.80( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.5129 -0.0218 0.5129 0.0218 0.5129 0.0218 -0.0234 -0.0234 0.0234 0.0000 0.0000 5. (1.99118) BD ( 1) C 2 - H 3 ( 63.47%) 0.7967* C 2 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4844 0.0069 0.4844 0.0069 -0.5152 0.0246 0.0104 -0.0141 -0.0141 0.0000 0.0040 ( 36.53%) 0.6044* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 -0.0146 0.0101 6. (1.99118) BD ( 1) C 2 - H 4 ( 63.47%) 0.7967* C 2 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.5152 0.0246 0.4844 0.0069 0.4844 0.0069 -0.0141 -0.0141 0.0104 0.0035 -0.0020 ( 36.53%) 0.6044* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0101 -0.0146 -0.0146 7. (1.99118) BD ( 1) C 2 - H 5 ( 63.47%) 0.7967* C 2 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4844 0.0069 -0.5152 0.0246 0.4844 0.0069 -0.0141 0.0104 -0.0141 -0.0035 -0.0020 ( 36.53%) 0.6044* H 5 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 0.0101 -0.0146 8. (1.99118) BD ( 1) C 6 - H 7 ( 63.47%) 0.7967* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4844 0.0069 -0.5152 0.0246 -0.4844 -0.0069 0.0141 0.0104 -0.0141 0.0035 0.0020 ( 36.53%) 0.6044* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 0.0101 0.0146 9. (1.99118) BD ( 1) C 6 - H 8 ( 63.47%) 0.7967* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4844 0.0069 0.4844 0.0069 0.5152 -0.0246 -0.0104 -0.0141 -0.0141 0.0000 -0.0040 ( 36.53%) 0.6044* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 -0.0146 -0.0101 10. (1.99118) BD ( 1) C 6 - H 9 ( 63.47%) 0.7967* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.5152 0.0246 0.4844 0.0069 -0.4844 -0.0069 0.0141 -0.0141 0.0104 -0.0035 0.0020 ( 36.53%) 0.6044* H 9 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0101 -0.0146 0.0146 11. (1.99118) BD ( 1) C 10 - H 11 ( 63.47%) 0.7967* C 10 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.5152 -0.0246 0.4844 0.0069 -0.4844 -0.0069 0.0141 -0.0141 -0.0104 0.0035 -0.0020 ( 36.53%) 0.6044* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0101 -0.0146 0.0146 12. (1.99118) BD ( 1) C 10 - H 12 ( 63.47%) 0.7967* C 10 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4844 0.0069 0.5152 -0.0246 0.4844 0.0069 -0.0141 -0.0104 -0.0141 0.0035 0.0020 ( 36.53%) 0.6044* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 -0.0101 -0.0146 13. (1.99118) BD ( 1) C 10 - H 13 ( 63.47%) 0.7967* C 10 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4844 0.0069 -0.4844 -0.0069 -0.5152 0.0246 0.0104 0.0141 -0.0141 0.0000 -0.0040 ( 36.53%) 0.6044* H 13 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 0.0146 0.0101 14. (1.99118) BD ( 1) C 14 - H 15 ( 63.47%) 0.7967* C 14 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4844 0.0069 -0.4844 -0.0069 0.5152 -0.0246 -0.0104 0.0141 -0.0141 0.0000 0.0040 ( 36.53%) 0.6044* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 0.0146 -0.0101 15. (1.99118) BD ( 1) C 14 - H 16 ( 63.47%) 0.7967* C 14 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.5152 -0.0246 0.4844 0.0069 0.4844 0.0069 -0.0141 -0.0141 -0.0104 -0.0035 0.0020 ( 36.53%) 0.6044* H 16 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0101 -0.0146 -0.0146 16. (1.99118) BD ( 1) C 14 - H 17 ( 63.47%) 0.7967* C 14 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4844 0.0069 0.5152 -0.0246 -0.4844 -0.0069 0.0141 -0.0104 -0.0141 -0.0035 -0.0020 ( 36.53%) 0.6044* H 17 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 -0.0101 0.0146 17. (1.99950) CR ( 1) N 1 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99946) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99946) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99946) CR ( 1) C 10 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99946) CR ( 1) C 14 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00070) RY*( 1) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 23. (0.00070) RY*( 2) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 24. (0.00062) RY*( 3) N 1 s(100.00%) 0.0000 0.0014 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (0.00058) RY*( 4) N 1 s( 0.00%)p 1.00( 5.70%)d16.53( 94.30%) 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2380 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9711 0.0000 0.0000 26. (0.00058) RY*( 5) N 1 s( 0.00%)p 1.00( 5.70%)d16.53( 94.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2380 0.9711 0.0000 0.0000 0.0000 0.0000 27. (0.00058) RY*( 6) N 1 s( 0.00%)p 1.00( 5.70%)d16.53( 94.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2380 0.0000 0.0000 0.0000 0.9711 0.0000 0.0000 0.0000 28. (0.00022) RY*( 7) N 1 s( 0.00%)p 1.00( 94.34%)d 0.06( 5.66%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0048 0.9713 0.2379 0.0000 0.0000 0.0000 0.0000 29. (0.00022) RY*( 8) N 1 s( 0.00%)p 1.00( 94.34%)d 0.06( 5.66%) 0.0000 0.0000 0.0000 0.0000 -0.0048 0.9713 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2379 0.0000 0.0000 30. (0.00022) RY*( 9) N 1 s( 0.00%)p 1.00( 94.34%)d 0.06( 5.66%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0048 0.9713 0.0000 0.0000 0.0000 0.2379 0.0000 0.0000 0.0000 31. (0.00000) RY*(10) N 1 s(100.00%) 32. (0.00304) RY*( 1) C 2 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0156 -0.6770 0.0153 0.6650 0.0003 0.0120 0.0031 0.1724 -0.1755 0.1956 -0.0030 33. (0.00304) RY*( 2) C 2 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0087 -0.3770 -0.0092 -0.3978 0.0179 0.7748 0.2009 -0.1031 -0.0977 -0.0030 -0.1956 34. (0.00145) RY*( 3) C 2 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 -0.0253 0.3507 -0.0253 0.3507 -0.0253 0.3507 0.0760 0.0760 0.0760 0.0000 0.0000 35. (0.00027) RY*( 4) C 2 s( 36.87%)p 1.64( 60.47%)d 0.07( 2.66%) 0.0000 0.0160 0.5762 0.1910 0.0195 -0.4485 0.0195 -0.4485 0.0195 -0.4485 0.0941 0.0941 0.0941 0.0000 0.0000 36. (0.00001) RY*( 5) C 2 s( 1.86%)p 2.34( 4.35%)d50.44( 93.79%) 37. (0.00001) RY*( 6) C 2 s( 1.85%)p 2.36( 4.37%)d50.69( 93.78%) 38. (0.00001) RY*( 7) C 2 s( 1.93%)p 2.23( 4.30%)d48.54( 93.77%) 39. (0.00001) RY*( 8) C 2 s( 0.00%)p 1.00( 3.58%)d26.90( 96.42%) 40. (0.00001) RY*( 9) C 2 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 41. (0.00000) RY*(10) C 2 s( 96.28%)p 0.02( 2.36%)d 0.01( 1.36%) 42. (0.00050) RY*( 1) H 3 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0294 0.0294 -0.0203 43. (0.00006) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 44. (0.00005) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 45. (0.00000) RY*( 4) H 3 s( 0.26%)p99.99( 99.74%) 46. (0.00050) RY*( 1) H 4 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0203 0.0294 0.0294 47. (0.00006) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 48. (0.00005) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 49. (0.00000) RY*( 4) H 4 s( 0.26%)p99.99( 99.74%) 50. (0.00050) RY*( 1) H 5 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0294 -0.0203 0.0294 51. (0.00006) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 52. (0.00005) RY*( 3) H 5 s( 0.00%)p 1.00(100.00%) 53. (0.00000) RY*( 4) H 5 s( 0.26%)p99.99( 99.74%) 54. (0.00304) RY*( 1) C 6 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0156 -0.6770 0.0153 0.6650 -0.0003 -0.0120 -0.0031 0.1724 -0.1755 -0.1956 0.0030 55. (0.00304) RY*( 2) C 6 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0087 0.3770 0.0092 0.3978 0.0179 0.7748 0.2009 0.1031 0.0977 -0.0030 -0.1956 56. (0.00145) RY*( 3) C 6 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 0.0253 -0.3507 0.0253 -0.3507 -0.0253 0.3507 0.0760 -0.0760 -0.0760 0.0000 0.0000 57. (0.00027) RY*( 4) C 6 s( 36.87%)p 1.64( 60.47%)d 0.07( 2.66%) 0.0000 0.0160 0.5762 0.1910 -0.0195 0.4485 -0.0195 0.4485 0.0195 -0.4485 0.0941 -0.0941 -0.0941 0.0000 0.0000 58. (0.00001) RY*( 5) C 6 s( 1.86%)p 2.34( 4.35%)d50.44( 93.79%) 59. (0.00001) RY*( 6) C 6 s( 1.85%)p 2.36( 4.37%)d50.69( 93.78%) 60. (0.00001) RY*( 7) C 6 s( 1.93%)p 2.23( 4.30%)d48.54( 93.77%) 61. (0.00001) RY*( 8) C 6 s( 0.00%)p 1.00( 3.58%)d26.90( 96.42%) 62. (0.00001) RY*( 9) C 6 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 63. (0.00000) RY*(10) C 6 s( 96.28%)p 0.02( 2.36%)d 0.01( 1.36%) 64. (0.00050) RY*( 1) H 7 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0294 0.0203 0.0294 65. (0.00006) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 66. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 67. (0.00000) RY*( 4) H 7 s( 0.26%)p99.99( 99.74%) 68. (0.00050) RY*( 1) H 8 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0294 -0.0294 -0.0203 69. (0.00006) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 70. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 71. (0.00000) RY*( 4) H 8 s( 0.26%)p99.99( 99.74%) 72. (0.00050) RY*( 1) H 9 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0203 -0.0294 0.0294 73. (0.00006) RY*( 2) H 9 s( 0.00%)p 1.00(100.00%) 74. (0.00005) RY*( 3) H 9 s( 0.00%)p 1.00(100.00%) 75. (0.00000) RY*( 4) H 9 s( 0.26%)p99.99( 99.74%) 76. (0.00304) RY*( 1) C 10 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0156 0.6770 0.0153 0.6650 -0.0003 -0.0120 -0.0031 0.1724 0.1755 0.1956 -0.0030 77. (0.00304) RY*( 2) C 10 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0087 -0.3770 0.0092 0.3978 0.0179 0.7748 0.2009 0.1031 -0.0977 0.0030 0.1956 78. (0.00145) RY*( 3) C 10 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 0.0253 -0.3507 -0.0253 0.3507 0.0253 -0.3507 -0.0760 0.0760 -0.0760 0.0000 0.0000 79. (0.00027) RY*( 4) C 10 s( 36.87%)p 1.64( 60.47%)d 0.07( 2.66%) 0.0000 0.0160 0.5762 0.1910 -0.0195 0.4485 0.0195 -0.4485 -0.0195 0.4485 -0.0941 0.0941 -0.0941 0.0000 0.0000 80. (0.00001) RY*( 5) C 10 s( 1.86%)p 2.34( 4.35%)d50.44( 93.79%) 81. (0.00001) RY*( 6) C 10 s( 1.85%)p 2.36( 4.37%)d50.69( 93.78%) 82. (0.00001) RY*( 7) C 10 s( 1.93%)p 2.23( 4.30%)d48.54( 93.77%) 83. (0.00001) RY*( 8) C 10 s( 0.00%)p 1.00( 3.58%)d26.90( 96.42%) 84. (0.00001) RY*( 9) C 10 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 85. (0.00000) RY*(10) C 10 s( 96.28%)p 0.02( 2.36%)d 0.01( 1.36%) 86. (0.00050) RY*( 1) H 11 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0203 0.0294 -0.0294 87. (0.00006) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 88. (0.00005) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 89. (0.00000) RY*( 4) H 11 s( 0.26%)p99.99( 99.74%) 90. (0.00050) RY*( 1) H 12 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0294 -0.0203 -0.0294 91. (0.00006) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 92. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 93. (0.00000) RY*( 4) H 12 s( 0.26%)p99.99( 99.74%) 94. (0.00050) RY*( 1) H 13 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0294 0.0294 0.0203 95. (0.00006) RY*( 2) H 13 s( 0.00%)p 1.00(100.00%) 96. (0.00005) RY*( 3) H 13 s( 0.00%)p 1.00(100.00%) 97. (0.00000) RY*( 4) H 13 s( 0.26%)p99.99( 99.74%) 98. (0.00304) RY*( 1) C 14 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0156 0.6770 0.0153 0.6650 0.0003 0.0120 0.0031 0.1724 0.1755 -0.1956 0.0030 99. (0.00304) RY*( 2) C 14 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0087 0.3770 -0.0092 -0.3978 0.0179 0.7748 0.2009 -0.1031 0.0977 0.0030 0.1956 100. (0.00145) RY*( 3) C 14 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 -0.0253 0.3507 0.0253 -0.3507 0.0253 -0.3507 -0.0760 -0.0760 0.0760 0.0000 0.0000 101. (0.00027) RY*( 4) C 14 s( 36.87%)p 1.64( 60.47%)d 0.07( 2.66%) 0.0000 0.0160 0.5762 0.1910 0.0195 -0.4485 -0.0195 0.4485 -0.0195 0.4485 -0.0941 -0.0941 0.0941 0.0000 0.0000 102. (0.00001) RY*( 5) C 14 s( 1.86%)p 2.34( 4.35%)d50.44( 93.79%) 103. (0.00001) RY*( 6) C 14 s( 1.85%)p 2.36( 4.37%)d50.69( 93.78%) 104. (0.00001) RY*( 7) C 14 s( 1.93%)p 2.23( 4.30%)d48.54( 93.77%) 105. (0.00001) RY*( 8) C 14 s( 0.00%)p 1.00( 3.58%)d26.90( 96.42%) 106. (0.00001) RY*( 9) C 14 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 107. (0.00000) RY*(10) C 14 s( 96.28%)p 0.02( 2.36%)d 0.01( 1.36%) 108. (0.00050) RY*( 1) H 15 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0294 -0.0294 0.0203 109. (0.00006) RY*( 2) H 15 s( 0.00%)p 1.00(100.00%) 110. (0.00005) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 111. (0.00000) RY*( 4) H 15 s( 0.26%)p99.99( 99.74%) 112. (0.00050) RY*( 1) H 16 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0203 -0.0294 -0.0294 113. (0.00006) RY*( 2) H 16 s( 0.00%)p 1.00(100.00%) 114. (0.00005) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 115. (0.00000) RY*( 4) H 16 s( 0.26%)p99.99( 99.74%) 116. (0.00050) RY*( 1) H 17 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0294 0.0203 -0.0294 117. (0.00006) RY*( 2) H 17 s( 0.00%)p 1.00(100.00%) 118. (0.00005) RY*( 3) H 17 s( 0.00%)p 1.00(100.00%) 119. (0.00000) RY*( 4) H 17 s( 0.26%)p99.99( 99.74%) 120. (0.01804) BD*( 1) N 1 - C 2 ( 33.65%) 0.5801* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0007 0.0000 -0.4999 0.0001 -0.4999 0.0001 -0.4999 0.0001 -0.0103 -0.0103 -0.0103 0.0000 0.0000 ( 66.35%) -0.8146* C 2 s( 20.78%)p 3.80( 79.06%)d 0.01( 0.16%) -0.0003 -0.4552 0.0237 -0.0026 0.5129 0.0218 0.5129 0.0218 0.5129 0.0218 -0.0234 -0.0234 -0.0234 0.0000 0.0000 121. (0.01804) BD*( 1) N 1 - C 6 ( 33.65%) 0.5801* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.4999 0.0001 -0.4999 0.0001 0.4999 -0.0001 0.0103 -0.0103 -0.0103 0.0000 0.0000 ( 66.35%) -0.8146* C 6 s( 20.78%)p 3.80( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 0.5129 0.0218 0.5129 0.0218 -0.5129 -0.0218 0.0234 -0.0234 -0.0234 0.0000 0.0000 122. (0.01804) BD*( 1) N 1 - C 10 ( 33.65%) 0.5801* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.4999 0.0001 0.4999 -0.0001 -0.4999 0.0001 -0.0103 0.0103 -0.0103 0.0000 0.0000 ( 66.35%) -0.8146* C 10 s( 20.78%)p 3.80( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 0.5129 0.0218 -0.5129 -0.0218 0.5129 0.0218 -0.0234 0.0234 -0.0234 0.0000 0.0000 123. (0.01804) BD*( 1) N 1 - C 14 ( 33.65%) 0.5801* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0007 0.0000 -0.4999 0.0001 0.4999 -0.0001 0.4999 -0.0001 0.0103 0.0103 -0.0103 0.0000 0.0000 ( 66.35%) -0.8146* C 14 s( 20.78%)p 3.80( 79.06%)d 0.01( 0.16%) -0.0003 -0.4552 0.0237 -0.0026 0.5129 0.0218 -0.5129 -0.0218 -0.5129 -0.0218 0.0234 0.0234 -0.0234 0.0000 0.0000 124. (0.00459) BD*( 1) C 2 - H 3 ( 36.53%) 0.6044* C 2 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4844 -0.0069 -0.4844 -0.0069 0.5152 -0.0246 -0.0104 0.0141 0.0141 0.0000 -0.0040 ( 63.47%) -0.7967* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 0.0146 -0.0101 125. (0.00459) BD*( 1) C 2 - H 4 ( 36.53%) 0.6044* C 2 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.5152 -0.0246 -0.4844 -0.0069 -0.4844 -0.0069 0.0141 0.0141 -0.0104 -0.0035 0.0020 ( 63.47%) -0.7967* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0101 0.0146 0.0146 126. (0.00459) BD*( 1) C 2 - H 5 ( 36.53%) 0.6044* C 2 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4844 -0.0069 0.5152 -0.0246 -0.4844 -0.0069 0.0141 -0.0104 0.0141 0.0035 0.0020 ( 63.47%) -0.7967* H 5 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 -0.0101 0.0146 127. (0.00459) BD*( 1) C 6 - H 7 ( 36.53%) 0.6044* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4844 -0.0069 0.5152 -0.0246 0.4844 0.0069 -0.0141 -0.0104 0.0141 -0.0035 -0.0020 ( 63.47%) -0.7967* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 -0.0101 -0.0146 128. (0.00459) BD*( 1) C 6 - H 8 ( 36.53%) 0.6044* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4844 -0.0069 -0.4844 -0.0069 -0.5152 0.0246 0.0104 0.0141 0.0141 0.0000 0.0040 ( 63.47%) -0.7967* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 0.0146 0.0101 129. (0.00459) BD*( 1) C 6 - H 9 ( 36.53%) 0.6044* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.5152 -0.0246 -0.4844 -0.0069 0.4844 0.0069 -0.0141 0.0141 -0.0104 0.0035 -0.0020 ( 63.47%) -0.7967* H 9 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0101 0.0146 -0.0146 130. (0.00459) BD*( 1) C 10 - H 11 ( 36.53%) 0.6044* C 10 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.5152 0.0246 -0.4844 -0.0069 0.4844 0.0069 -0.0141 0.0141 0.0104 -0.0035 0.0020 ( 63.47%) -0.7967* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0101 0.0146 -0.0146 131. (0.00459) BD*( 1) C 10 - H 12 ( 36.53%) 0.6044* C 10 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4844 -0.0069 -0.5152 0.0246 -0.4844 -0.0069 0.0141 0.0104 0.0141 -0.0035 -0.0020 ( 63.47%) -0.7967* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 0.0101 0.0146 132. (0.00459) BD*( 1) C 10 - H 13 ( 36.53%) 0.6044* C 10 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4844 -0.0069 0.4844 0.0069 0.5152 -0.0246 -0.0104 -0.0141 0.0141 0.0000 0.0040 ( 63.47%) -0.7967* H 13 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 -0.0146 -0.0101 133. (0.00459) BD*( 1) C 14 - H 15 ( 36.53%) 0.6044* C 14 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4844 -0.0069 0.4844 0.0069 -0.5152 0.0246 0.0104 -0.0141 0.0141 0.0000 -0.0040 ( 63.47%) -0.7967* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 -0.0146 0.0101 134. (0.00459) BD*( 1) C 14 - H 16 ( 36.53%) 0.6044* C 14 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.5152 0.0246 -0.4844 -0.0069 -0.4844 -0.0069 0.0141 0.0141 0.0104 0.0035 -0.0020 ( 63.47%) -0.7967* H 16 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0101 0.0146 0.0146 135. (0.00459) BD*( 1) C 14 - H 17 ( 36.53%) 0.6044* C 14 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4844 -0.0069 -0.5152 0.0246 0.4844 0.0069 -0.0141 0.0104 0.0141 0.0035 0.0020 ( 63.47%) -0.7967* H 17 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 0.0101 -0.0146 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 ======================================================================================== None exceeding thresholds 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) N 1 - C 2 / 55. RY*( 2) C 6 1.28 1.60 0.041 1. BD ( 1) N 1 - C 2 / 76. RY*( 1) C 10 0.94 1.60 0.035 1. BD ( 1) N 1 - C 2 / 98. RY*( 1) C 14 0.98 1.60 0.035 1. BD ( 1) N 1 - C 2 /121. BD*( 1) N 1 - C 6 0.66 0.97 0.023 1. BD ( 1) N 1 - C 2 /122. BD*( 1) N 1 - C 10 0.66 0.97 0.023 1. BD ( 1) N 1 - C 2 /123. BD*( 1) N 1 - C 14 0.66 0.97 0.023 1. BD ( 1) N 1 - C 2 /128. BD*( 1) C 6 - H 8 1.08 1.18 0.032 1. BD ( 1) N 1 - C 2 /131. BD*( 1) C 10 - H 12 1.08 1.18 0.032 1. BD ( 1) N 1 - C 2 /134. BD*( 1) C 14 - H 16 1.08 1.18 0.032 2. BD ( 1) N 1 - C 6 / 33. RY*( 2) C 2 1.28 1.60 0.041 2. BD ( 1) N 1 - C 6 / 76. RY*( 1) C 10 0.98 1.60 0.035 2. BD ( 1) N 1 - C 6 / 98. RY*( 1) C 14 0.94 1.60 0.035 2. BD ( 1) N 1 - C 6 /120. BD*( 1) N 1 - C 2 0.66 0.97 0.023 2. BD ( 1) N 1 - C 6 /122. BD*( 1) N 1 - C 10 0.66 0.97 0.023 2. BD ( 1) N 1 - C 6 /123. BD*( 1) N 1 - C 14 0.66 0.97 0.023 2. BD ( 1) N 1 - C 6 /124. BD*( 1) C 2 - H 3 1.08 1.18 0.032 2. BD ( 1) N 1 - C 6 /130. BD*( 1) C 10 - H 11 1.08 1.18 0.032 2. BD ( 1) N 1 - C 6 /135. BD*( 1) C 14 - H 17 1.08 1.18 0.032 3. BD ( 1) N 1 - C 10 / 32. RY*( 1) C 2 0.94 1.60 0.035 3. BD ( 1) N 1 - C 10 / 54. RY*( 1) C 6 0.98 1.60 0.035 3. BD ( 1) N 1 - C 10 / 99. RY*( 2) C 14 1.28 1.60 0.041 3. BD ( 1) N 1 - C 10 /120. BD*( 1) N 1 - C 2 0.66 0.97 0.023 3. BD ( 1) N 1 - C 10 /121. BD*( 1) N 1 - C 6 0.66 0.97 0.023 3. BD ( 1) N 1 - C 10 /123. BD*( 1) N 1 - C 14 0.66 0.97 0.023 3. BD ( 1) N 1 - C 10 /126. BD*( 1) C 2 - H 5 1.08 1.18 0.032 3. BD ( 1) N 1 - C 10 /129. BD*( 1) C 6 - H 9 1.08 1.18 0.032 3. BD ( 1) N 1 - C 10 /133. BD*( 1) C 14 - H 15 1.08 1.18 0.032 4. BD ( 1) N 1 - C 14 / 32. RY*( 1) C 2 0.98 1.60 0.035 4. BD ( 1) N 1 - C 14 / 54. RY*( 1) C 6 0.94 1.60 0.035 4. BD ( 1) N 1 - C 14 / 77. RY*( 2) C 10 1.28 1.60 0.041 4. BD ( 1) N 1 - C 14 /120. BD*( 1) N 1 - C 2 0.66 0.97 0.023 4. BD ( 1) N 1 - C 14 /121. BD*( 1) N 1 - C 6 0.66 0.97 0.023 4. BD ( 1) N 1 - C 14 /122. BD*( 1) N 1 - C 10 0.66 0.97 0.023 4. BD ( 1) N 1 - C 14 /125. BD*( 1) C 2 - H 4 1.08 1.18 0.032 4. BD ( 1) N 1 - C 14 /127. BD*( 1) C 6 - H 7 1.08 1.18 0.032 4. BD ( 1) N 1 - C 14 /132. BD*( 1) C 10 - H 13 1.08 1.18 0.032 5. BD ( 1) C 2 - H 3 /121. BD*( 1) N 1 - C 6 2.63 0.77 0.040 6. BD ( 1) C 2 - H 4 /123. BD*( 1) N 1 - C 14 2.63 0.77 0.040 7. BD ( 1) C 2 - H 5 /122. BD*( 1) N 1 - C 10 2.63 0.77 0.040 8. BD ( 1) C 6 - H 7 /123. BD*( 1) N 1 - C 14 2.63 0.77 0.040 9. BD ( 1) C 6 - H 8 /120. BD*( 1) N 1 - C 2 2.63 0.77 0.040 10. BD ( 1) C 6 - H 9 /122. BD*( 1) N 1 - C 10 2.63 0.77 0.040 11. BD ( 1) C 10 - H 11 /121. BD*( 1) N 1 - C 6 2.63 0.77 0.040 12. BD ( 1) C 10 - H 12 /120. BD*( 1) N 1 - C 2 2.63 0.77 0.040 13. BD ( 1) C 10 - H 13 /123. BD*( 1) N 1 - C 14 2.63 0.77 0.040 14. BD ( 1) C 14 - H 15 /122. BD*( 1) N 1 - C 10 2.63 0.77 0.040 15. BD ( 1) C 14 - H 16 /120. BD*( 1) N 1 - C 2 2.63 0.77 0.040 16. BD ( 1) C 14 - H 17 /121. BD*( 1) N 1 - C 6 2.63 0.77 0.040 17. CR ( 1) N 1 / 34. RY*( 3) C 2 0.77 15.39 0.097 17. CR ( 1) N 1 / 56. RY*( 3) C 6 0.77 15.39 0.097 17. CR ( 1) N 1 / 78. RY*( 3) C 10 0.77 15.39 0.097 17. CR ( 1) N 1 /100. RY*( 3) C 14 0.77 15.39 0.097 18. CR ( 1) C 2 / 42. RY*( 1) H 3 0.53 10.76 0.067 18. CR ( 1) C 2 / 46. RY*( 1) H 4 0.53 10.76 0.067 18. CR ( 1) C 2 / 50. RY*( 1) H 5 0.53 10.76 0.067 19. CR ( 1) C 6 / 64. RY*( 1) H 7 0.53 10.76 0.067 19. CR ( 1) C 6 / 68. RY*( 1) H 8 0.53 10.76 0.067 19. CR ( 1) C 6 / 72. RY*( 1) H 9 0.53 10.76 0.067 20. CR ( 1) C 10 / 86. RY*( 1) H 11 0.53 10.76 0.067 20. CR ( 1) C 10 / 90. RY*( 1) H 12 0.53 10.76 0.067 20. CR ( 1) C 10 / 94. RY*( 1) H 13 0.53 10.76 0.067 21. CR ( 1) C 14 /108. RY*( 1) H 15 0.53 10.76 0.067 21. CR ( 1) C 14 /112. RY*( 1) H 16 0.53 10.76 0.067 21. CR ( 1) C 14 /116. RY*( 1) H 17 0.53 10.76 0.067 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12N) 1. BD ( 1) N 1 - C 2 1.98451 -0.90694 55(v),128(v),131(v),134(v) 98(v),76(v),121(g),122(g) 123(g) 2. BD ( 1) N 1 - C 6 1.98451 -0.90694 33(v),124(v),130(v),135(v) 76(v),98(v),120(g),122(g) 123(g) 3. BD ( 1) N 1 - C 10 1.98451 -0.90694 99(v),126(v),129(v),133(v) 54(v),32(v),120(g),121(g) 123(g) 4. BD ( 1) N 1 - C 14 1.98451 -0.90694 77(v),125(v),127(v),132(v) 32(v),54(v),120(g),121(g) 122(g) 5. BD ( 1) C 2 - H 3 1.99118 -0.71138 121(v) 6. BD ( 1) C 2 - H 4 1.99118 -0.71138 123(v) 7. BD ( 1) C 2 - H 5 1.99118 -0.71138 122(v) 8. BD ( 1) C 6 - H 7 1.99118 -0.71138 123(v) 9. BD ( 1) C 6 - H 8 1.99118 -0.71138 120(v) 10. BD ( 1) C 6 - H 9 1.99118 -0.71138 122(v) 11. BD ( 1) C 10 - H 11 1.99118 -0.71138 121(v) 12. BD ( 1) C 10 - H 12 1.99118 -0.71138 120(v) 13. BD ( 1) C 10 - H 13 1.99118 -0.71138 123(v) 14. BD ( 1) C 14 - H 15 1.99118 -0.71138 122(v) 15. BD ( 1) C 14 - H 16 1.99118 -0.71138 120(v) 16. BD ( 1) C 14 - H 17 1.99118 -0.71138 121(v) 17. CR ( 1) N 1 1.99950 -14.47985 34(v),56(v),78(v),100(v) 18. CR ( 1) C 2 1.99946 -10.29155 42(v),46(v),50(v) 19. CR ( 1) C 6 1.99946 -10.29155 64(v),68(v),72(v) 20. CR ( 1) C 10 1.99946 -10.29155 86(v),90(v),94(v) 21. CR ( 1) C 14 1.99946 -10.29155 108(v),112(v),116(v) 22. RY*( 1) N 1 0.00070 1.71283 23. RY*( 2) N 1 0.00070 1.71283 24. RY*( 3) N 1 0.00062 1.57254 25. RY*( 4) N 1 0.00058 2.12483 26. RY*( 5) N 1 0.00058 2.12483 27. RY*( 6) N 1 0.00058 2.12483 28. RY*( 7) N 1 0.00022 0.78953 29. RY*( 8) N 1 0.00022 0.78953 30. RY*( 9) N 1 0.00022 0.78953 31. RY*( 10) N 1 0.00000 3.84426 32. RY*( 1) C 2 0.00304 0.69110 33. RY*( 2) C 2 0.00304 0.69110 34. RY*( 3) C 2 0.00145 0.91448 35. RY*( 4) C 2 0.00027 0.83227 36. RY*( 5) C 2 0.00001 2.16111 37. RY*( 6) C 2 0.00001 2.16101 38. RY*( 7) C 2 0.00001 2.15973 39. RY*( 8) C 2 0.00001 1.83148 40. RY*( 9) C 2 0.00001 1.83147 41. RY*( 10) C 2 0.00000 3.88496 42. RY*( 1) H 3 0.00050 0.46990 43. RY*( 2) H 3 0.00006 2.17023 44. RY*( 3) H 3 0.00005 2.15974 45. RY*( 4) H 3 0.00000 2.77192 46. RY*( 1) H 4 0.00050 0.46990 47. RY*( 2) H 4 0.00006 2.17023 48. RY*( 3) H 4 0.00005 2.15974 49. RY*( 4) H 4 0.00000 2.77192 50. RY*( 1) H 5 0.00050 0.46990 51. RY*( 2) H 5 0.00006 2.17023 52. RY*( 3) H 5 0.00005 2.15974 53. RY*( 4) H 5 0.00000 2.77192 54. RY*( 1) C 6 0.00304 0.69110 55. RY*( 2) C 6 0.00304 0.69110 56. RY*( 3) C 6 0.00145 0.91448 57. RY*( 4) C 6 0.00027 0.83227 58. RY*( 5) C 6 0.00001 2.16111 59. RY*( 6) C 6 0.00001 2.16101 60. RY*( 7) C 6 0.00001 2.15973 61. RY*( 8) C 6 0.00001 1.83148 62. RY*( 9) C 6 0.00001 1.83147 63. RY*( 10) C 6 0.00000 3.88496 64. RY*( 1) H 7 0.00050 0.46990 65. RY*( 2) H 7 0.00006 2.17023 66. RY*( 3) H 7 0.00005 2.15974 67. RY*( 4) H 7 0.00000 2.77192 68. RY*( 1) H 8 0.00050 0.46990 69. RY*( 2) H 8 0.00006 2.17023 70. RY*( 3) H 8 0.00005 2.15974 71. RY*( 4) H 8 0.00000 2.77192 72. RY*( 1) H 9 0.00050 0.46990 73. RY*( 2) H 9 0.00006 2.17023 74. RY*( 3) H 9 0.00005 2.15974 75. RY*( 4) H 9 0.00000 2.77192 76. RY*( 1) C 10 0.00304 0.69110 77. RY*( 2) C 10 0.00304 0.69110 78. RY*( 3) C 10 0.00145 0.91448 79. RY*( 4) C 10 0.00027 0.83227 80. RY*( 5) C 10 0.00001 2.16111 81. RY*( 6) C 10 0.00001 2.16101 82. RY*( 7) C 10 0.00001 2.15973 83. RY*( 8) C 10 0.00001 1.83148 84. RY*( 9) C 10 0.00001 1.83147 85. RY*( 10) C 10 0.00000 3.88496 86. RY*( 1) H 11 0.00050 0.46990 87. RY*( 2) H 11 0.00006 2.17023 88. RY*( 3) H 11 0.00005 2.15974 89. RY*( 4) H 11 0.00000 2.77192 90. RY*( 1) H 12 0.00050 0.46990 91. RY*( 2) H 12 0.00006 2.17023 92. RY*( 3) H 12 0.00005 2.15974 93. RY*( 4) H 12 0.00000 2.77192 94. RY*( 1) H 13 0.00050 0.46990 95. RY*( 2) H 13 0.00006 2.17023 96. RY*( 3) H 13 0.00005 2.15974 97. RY*( 4) H 13 0.00000 2.77192 98. RY*( 1) C 14 0.00304 0.69110 99. RY*( 2) C 14 0.00304 0.69110 100. RY*( 3) C 14 0.00145 0.91448 101. RY*( 4) C 14 0.00027 0.83227 102. RY*( 5) C 14 0.00001 2.16111 103. RY*( 6) C 14 0.00001 2.16101 104. RY*( 7) C 14 0.00001 2.15973 105. RY*( 8) C 14 0.00001 1.83148 106. RY*( 9) C 14 0.00001 1.83147 107. RY*( 10) C 14 0.00000 3.88496 108. RY*( 1) H 15 0.00050 0.46990 109. RY*( 2) H 15 0.00006 2.17023 110. RY*( 3) H 15 0.00005 2.15974 111. RY*( 4) H 15 0.00000 2.77192 112. RY*( 1) H 16 0.00050 0.46990 113. RY*( 2) H 16 0.00006 2.17023 114. RY*( 3) H 16 0.00005 2.15974 115. RY*( 4) H 16 0.00000 2.77192 116. RY*( 1) H 17 0.00050 0.46990 117. RY*( 2) H 17 0.00006 2.17023 118. RY*( 3) H 17 0.00005 2.15974 119. RY*( 4) H 17 0.00000 2.77192 120. BD*( 1) N 1 - C 2 0.01804 0.06161 121. BD*( 1) N 1 - C 6 0.01804 0.06161 122. BD*( 1) N 1 - C 10 0.01804 0.06161 123. BD*( 1) N 1 - C 14 0.01804 0.06161 124. BD*( 1) C 2 - H 3 0.00459 0.27766 125. BD*( 1) C 2 - H 4 0.00459 0.27766 126. BD*( 1) C 2 - H 5 0.00459 0.27766 127. BD*( 1) C 6 - H 7 0.00459 0.27766 128. BD*( 1) C 6 - H 8 0.00459 0.27766 129. BD*( 1) C 6 - H 9 0.00459 0.27766 130. BD*( 1) C 10 - H 11 0.00459 0.27766 131. BD*( 1) C 10 - H 12 0.00459 0.27766 132. BD*( 1) C 10 - H 13 0.00459 0.27766 133. BD*( 1) C 14 - H 15 0.00459 0.27766 134. BD*( 1) C 14 - H 16 0.00459 0.27766 135. BD*( 1) C 14 - H 17 0.00459 0.27766 ------------------------------- Total Lewis 41.82956 ( 99.5942%) Valence non-Lewis 0.12720 ( 0.3029%) Rydberg non-Lewis 0.04324 ( 0.1029%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 1.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0009 -0.0009 -0.0006 22.7176 22.7176 22.7176 Low frequencies --- 190.7581 294.0710 294.0710 Diagonal vibrational polarizability: 1.3977382 1.3977382 1.3977382 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 A2 T1 T1 Frequencies -- 190.7581 294.0683 294.0683 Red. masses -- 1.0078 1.0331 1.0331 Frc consts -- 0.0216 0.0526 0.0526 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 0.01 -0.02 3 1 -0.20 0.20 0.00 0.30 -0.30 -0.01 -0.06 0.06 -0.04 4 1 0.00 -0.20 0.20 0.02 0.28 -0.28 0.02 -0.03 0.03 5 1 0.20 0.00 -0.20 -0.27 -0.02 0.27 0.08 0.02 -0.08 6 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 0.01 0.02 7 1 -0.20 0.00 -0.20 -0.27 -0.02 -0.27 0.08 0.02 0.08 8 1 0.20 -0.20 0.00 0.30 -0.30 0.01 -0.06 0.06 0.04 9 1 0.00 0.20 0.20 0.02 0.28 0.28 0.02 -0.03 -0.03 10 6 0.00 0.00 0.00 -0.01 0.01 0.02 -0.01 -0.01 0.00 11 1 0.00 -0.20 -0.20 -0.02 0.08 0.08 -0.02 0.27 0.27 12 1 -0.20 0.00 0.20 0.03 0.02 -0.03 0.28 -0.02 -0.28 13 1 0.20 0.20 0.00 -0.06 -0.06 0.04 -0.30 -0.30 -0.01 14 6 0.00 0.00 0.00 -0.01 0.01 -0.02 -0.01 -0.01 0.00 15 1 -0.20 -0.20 0.00 -0.06 -0.06 -0.04 -0.30 -0.30 0.01 16 1 0.00 0.20 -0.20 -0.02 0.08 -0.08 -0.02 0.27 -0.27 17 1 0.20 0.00 0.20 0.03 0.02 0.03 0.28 -0.02 0.28 4 5 6 T1 E E Frequencies -- 294.0683 362.0433 362.0433 Red. masses -- 1.0331 2.3485 2.3485 Frc consts -- 0.0526 0.1814 0.1814 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 0.02 0.00 -0.12 0.12 0.00 -0.07 -0.07 0.14 3 1 0.18 -0.18 0.00 -0.17 0.17 0.00 0.01 0.01 0.30 4 1 -0.03 0.22 -0.21 -0.26 0.08 -0.09 -0.15 -0.15 0.14 5 1 -0.21 0.03 0.21 -0.08 0.26 0.09 -0.15 -0.15 0.14 6 6 0.02 -0.02 0.00 0.12 -0.12 0.00 0.07 0.07 0.14 7 1 0.21 -0.03 0.21 0.08 -0.26 0.09 0.15 0.15 0.14 8 1 -0.18 0.18 0.00 0.17 -0.17 0.00 -0.01 -0.01 0.30 9 1 0.03 -0.21 -0.21 0.26 -0.08 -0.09 0.15 0.15 0.14 10 6 -0.02 -0.02 0.00 0.12 0.12 0.00 0.07 -0.07 -0.14 11 1 -0.03 -0.21 -0.21 0.26 0.08 0.09 0.15 -0.15 -0.14 12 1 -0.21 -0.03 0.21 0.08 0.26 -0.09 0.15 -0.15 -0.14 13 1 0.18 0.18 0.00 0.17 0.17 0.00 -0.01 0.01 -0.30 14 6 0.02 0.02 0.00 -0.12 -0.12 0.00 -0.07 0.07 -0.14 15 1 -0.18 -0.18 0.00 -0.17 -0.17 0.00 0.01 -0.01 -0.30 16 1 0.03 0.22 -0.21 -0.26 -0.08 0.09 -0.15 0.15 -0.14 17 1 0.22 0.03 0.21 -0.08 -0.26 -0.09 -0.15 0.15 -0.14 7 8 9 T2 T2 T2 Frequencies -- 456.4939 456.4939 456.4939 Red. masses -- 2.3679 2.3679 2.3679 Frc consts -- 0.2907 0.2907 0.2907 IR Inten -- 0.2520 0.2520 0.2520 Atom AN X Y Z X Y Z X Y Z 1 7 -0.11 0.10 0.00 0.10 0.11 -0.02 0.02 0.02 0.15 2 6 0.09 -0.09 0.00 0.05 0.05 0.16 0.12 0.12 0.00 3 1 0.17 -0.17 0.00 0.13 0.12 0.31 0.03 0.03 -0.18 4 1 0.30 -0.02 0.14 -0.04 -0.05 0.16 0.20 0.21 -0.01 5 1 0.03 -0.30 -0.15 -0.04 -0.05 0.15 0.21 0.20 -0.01 6 6 0.09 -0.09 0.00 0.08 0.08 -0.15 -0.10 -0.10 -0.04 7 1 0.03 -0.30 0.15 0.02 0.01 -0.15 -0.21 -0.20 -0.05 8 1 0.17 -0.17 0.00 0.13 0.13 -0.25 0.01 0.01 -0.26 9 1 0.30 -0.03 -0.14 0.02 0.02 -0.15 -0.20 -0.21 -0.05 10 6 -0.06 0.06 -0.15 -0.11 -0.07 0.00 0.10 -0.12 -0.02 11 1 0.02 -0.02 -0.15 -0.32 0.01 -0.14 0.15 -0.21 -0.05 12 1 0.02 -0.01 -0.16 -0.06 -0.27 0.14 0.21 -0.24 -0.01 13 1 -0.13 0.13 -0.28 -0.17 -0.16 0.03 -0.02 -0.03 -0.22 14 6 -0.06 0.06 0.15 -0.08 -0.11 0.01 -0.12 0.10 -0.02 15 1 -0.13 0.13 0.28 -0.17 -0.17 0.04 -0.03 -0.02 -0.22 16 1 0.02 -0.01 0.15 -0.27 -0.06 0.15 -0.24 0.21 -0.01 17 1 0.01 -0.01 0.16 0.01 -0.32 -0.14 -0.21 0.15 -0.05 10 11 12 A1 T2 T2 Frequencies -- 736.0976 941.1154 941.1154 Red. masses -- 4.0029 2.6866 2.6866 Frc consts -- 1.2779 1.4020 1.4020 IR Inten -- 0.0000 21.7785 21.7785 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.07 0.07 0.21 0.18 0.11 -0.10 2 6 -0.15 -0.15 -0.15 -0.13 -0.13 -0.10 -0.04 -0.05 -0.11 3 1 -0.15 -0.15 -0.14 -0.19 -0.19 -0.21 0.11 0.14 0.22 4 1 -0.14 -0.15 -0.15 0.01 0.00 -0.07 -0.21 -0.23 -0.12 5 1 -0.15 -0.14 -0.15 0.00 0.01 -0.07 -0.17 -0.11 -0.03 6 6 0.15 0.15 -0.15 0.05 0.05 0.03 -0.12 -0.14 0.14 7 1 0.15 0.14 -0.15 -0.16 -0.13 0.01 -0.10 -0.04 0.06 8 1 0.15 0.15 -0.14 0.22 0.22 -0.31 -0.08 -0.05 0.02 9 1 0.14 0.15 -0.15 -0.13 -0.16 0.01 -0.15 -0.16 0.15 10 6 0.15 -0.15 0.15 -0.07 0.11 -0.04 0.06 0.02 -0.01 11 1 0.14 -0.15 0.15 -0.04 -0.02 -0.13 -0.29 0.20 -0.20 12 1 0.15 -0.14 0.15 0.14 -0.18 0.06 0.04 -0.16 0.19 13 1 0.15 -0.15 0.14 -0.24 0.17 -0.26 0.03 -0.18 0.14 14 6 -0.15 0.15 0.15 0.11 -0.07 -0.04 -0.02 0.10 0.05 15 1 -0.15 0.15 0.14 0.17 -0.24 -0.26 -0.16 0.01 0.09 16 1 -0.14 0.15 0.15 -0.18 0.14 0.06 -0.22 0.12 0.23 17 1 -0.15 0.14 0.15 -0.02 -0.04 -0.13 0.12 -0.23 -0.16 13 14 15 T2 T1 T1 Frequencies -- 941.1154 1078.1861 1078.1861 Red. masses -- 2.6866 1.1941 1.1941 Frc consts -- 1.4020 0.8178 0.8178 IR Inten -- 21.7785 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 -0.13 0.20 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.05 0.03 -0.02 0.04 -0.01 -0.03 0.01 0.04 -0.06 3 1 0.11 -0.06 0.05 0.05 0.18 0.16 0.24 0.16 0.28 4 1 0.22 0.09 0.20 -0.22 -0.18 -0.14 -0.06 -0.16 0.07 5 1 -0.18 -0.29 -0.23 -0.05 0.06 0.13 -0.24 -0.22 -0.08 6 6 -0.07 0.01 0.03 0.04 -0.01 0.03 0.01 0.04 0.06 7 1 -0.16 -0.27 0.24 -0.05 0.06 -0.13 -0.24 -0.22 0.08 8 1 0.07 -0.10 0.00 0.05 0.18 -0.16 0.24 0.16 -0.28 9 1 0.23 0.11 -0.19 -0.22 -0.18 0.14 -0.06 -0.16 -0.08 10 6 0.11 -0.10 0.14 -0.04 0.01 0.06 -0.01 -0.04 -0.03 11 1 0.08 -0.15 0.06 0.22 -0.24 0.08 0.06 0.05 0.13 12 1 0.20 -0.18 0.14 0.16 -0.06 -0.08 -0.18 0.22 -0.14 13 1 -0.03 0.00 -0.09 -0.16 0.24 -0.28 0.18 -0.05 0.16 14 6 0.10 -0.08 -0.14 -0.04 0.01 -0.06 -0.01 -0.04 0.03 15 1 -0.07 0.04 0.14 -0.16 0.24 0.28 0.18 -0.05 -0.16 16 1 0.10 -0.16 -0.05 0.22 -0.24 -0.08 0.06 0.05 -0.13 17 1 0.22 -0.20 -0.14 0.16 -0.06 0.07 -0.18 0.22 0.14 16 17 18 T1 E E Frequencies -- 1078.1861 1184.8401 1184.8401 Red. masses -- 1.1941 1.3047 1.3047 Frc consts -- 0.8178 1.0791 1.0791 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.05 -0.05 0.00 -0.03 -0.03 0.07 -0.06 0.06 0.00 3 1 -0.11 0.11 0.00 -0.20 -0.20 -0.25 0.11 -0.11 0.00 4 1 -0.23 -0.11 -0.22 0.12 0.19 0.00 0.21 0.11 0.23 5 1 0.11 0.23 0.22 0.19 0.12 0.00 -0.11 -0.21 -0.23 6 6 -0.05 0.05 0.00 0.03 0.03 0.07 0.06 -0.06 0.00 7 1 -0.11 -0.23 0.22 -0.19 -0.12 0.00 0.11 0.21 -0.23 8 1 0.11 -0.11 0.00 0.20 0.20 -0.25 -0.11 0.11 0.00 9 1 0.23 0.11 -0.22 -0.12 -0.19 0.00 -0.21 -0.11 0.23 10 6 0.05 0.05 0.00 0.03 -0.03 -0.07 0.06 0.06 0.00 11 1 -0.23 0.11 -0.22 -0.12 0.19 0.00 -0.21 0.11 -0.23 12 1 0.11 -0.23 0.22 -0.19 0.12 0.00 0.11 -0.21 0.23 13 1 -0.11 -0.11 0.00 0.20 -0.20 0.25 -0.11 -0.11 0.00 14 6 -0.05 -0.05 0.00 -0.03 0.03 -0.07 -0.06 -0.06 0.00 15 1 0.11 0.11 0.00 -0.20 0.20 0.25 0.11 0.11 0.00 16 1 0.23 -0.11 -0.22 0.12 -0.19 0.00 0.21 -0.11 -0.23 17 1 -0.11 0.23 0.22 0.19 -0.12 0.00 -0.11 0.21 0.23 19 20 21 T2 T2 T2 Frequencies -- 1305.9096 1305.9096 1305.9096 Red. masses -- 2.0674 2.0674 2.0674 Frc consts -- 2.0773 2.0773 2.0773 IR Inten -- 1.0853 1.0853 1.0853 Atom AN X Y Z X Y Z X Y Z 1 7 0.16 -0.16 0.00 -0.09 -0.09 0.18 0.13 0.13 0.13 2 6 -0.08 0.08 0.00 0.04 0.04 -0.09 -0.04 -0.04 -0.04 3 1 0.20 -0.21 0.00 0.21 0.21 0.24 0.01 0.01 0.05 4 1 0.20 0.08 0.28 -0.12 -0.28 0.08 0.05 0.01 0.01 5 1 -0.07 -0.20 -0.28 -0.28 -0.12 0.07 0.01 0.05 0.01 6 6 -0.08 0.08 0.00 0.02 0.02 -0.07 -0.05 -0.05 -0.07 7 1 -0.08 -0.20 0.28 0.09 -0.01 0.04 0.27 0.13 0.07 8 1 0.21 -0.21 0.00 -0.08 -0.08 0.13 -0.19 -0.19 0.20 9 1 0.20 0.08 -0.28 -0.01 0.09 0.03 0.13 0.27 0.07 10 6 -0.06 0.06 0.02 0.05 0.03 -0.08 -0.06 -0.07 -0.05 11 1 0.11 -0.17 -0.04 -0.17 0.23 -0.11 0.13 0.07 0.27 12 1 0.17 -0.11 -0.04 -0.14 -0.06 0.22 -0.19 0.21 -0.19 13 1 -0.11 0.11 -0.10 0.02 -0.26 0.18 0.27 0.07 0.13 14 6 -0.06 0.06 -0.02 0.03 0.05 -0.08 -0.07 -0.06 -0.05 15 1 -0.11 0.11 0.09 -0.26 0.03 0.18 0.07 0.27 0.13 16 1 0.11 -0.17 0.04 -0.06 -0.14 0.22 0.21 -0.19 -0.19 17 1 0.17 -0.11 0.04 0.23 -0.17 -0.11 0.07 0.13 0.27 22 23 24 T2 T2 T2 Frequencies -- 1455.7763 1455.7763 1455.7763 Red. masses -- 1.1442 1.1442 1.1442 Frc consts -- 1.4287 1.4287 1.4287 IR Inten -- 5.4697 5.4697 5.4697 Atom AN X Y Z X Y Z X Y Z 1 7 0.03 -0.03 0.00 0.03 0.03 0.00 0.00 0.00 -0.04 2 6 0.00 0.00 0.00 0.04 0.04 0.05 -0.03 -0.03 -0.03 3 1 0.02 -0.02 0.00 -0.16 -0.16 -0.34 0.11 0.11 0.23 4 1 0.01 0.00 0.02 -0.33 -0.15 -0.17 0.24 0.13 0.10 5 1 0.00 -0.01 -0.02 -0.15 -0.33 -0.17 0.13 0.24 0.10 6 6 0.00 0.00 0.00 0.04 0.04 -0.05 0.03 0.03 -0.03 7 1 0.00 -0.01 0.02 -0.15 -0.33 0.17 -0.13 -0.24 0.10 8 1 0.02 -0.02 0.00 -0.16 -0.16 0.34 -0.10 -0.10 0.23 9 1 0.01 0.00 -0.02 -0.33 -0.15 0.17 -0.24 -0.13 0.10 10 6 0.04 -0.04 0.05 0.00 0.00 0.00 -0.03 0.03 -0.03 11 1 -0.33 0.15 -0.17 0.01 0.00 0.02 0.24 -0.13 0.10 12 1 -0.15 0.33 -0.17 0.00 0.01 -0.02 0.13 -0.24 0.10 13 1 -0.16 0.16 -0.34 0.02 0.02 0.00 0.11 -0.11 0.23 14 6 0.04 -0.04 -0.05 0.00 0.00 0.00 0.03 -0.03 -0.03 15 1 -0.16 0.16 0.34 0.02 0.02 0.00 -0.10 0.10 0.23 16 1 -0.33 0.15 0.17 0.01 0.00 -0.02 -0.24 0.13 0.10 17 1 -0.15 0.33 0.17 0.00 0.01 0.02 -0.13 0.24 0.10 25 26 27 T1 T1 T1 Frequencies -- 1487.5897 1487.5897 1487.5897 Red. masses -- 1.0437 1.0437 1.0437 Frc consts -- 1.3608 1.3608 1.3608 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.02 -0.01 0.02 0.01 -0.02 0.02 -0.02 0.00 3 1 0.12 -0.20 -0.10 -0.17 0.02 -0.18 -0.25 0.25 0.00 4 1 -0.04 -0.23 0.19 0.14 -0.13 0.25 0.14 0.19 -0.07 5 1 0.01 0.14 0.11 -0.27 0.04 0.30 -0.18 -0.14 0.06 6 6 -0.01 0.02 0.01 0.02 0.01 0.02 -0.02 0.02 0.00 7 1 0.00 0.14 -0.11 -0.26 0.04 -0.29 0.19 0.14 0.07 8 1 0.12 -0.20 0.10 -0.15 0.01 0.18 0.26 -0.26 0.00 9 1 -0.04 -0.22 -0.19 0.13 -0.14 -0.25 -0.15 -0.18 -0.06 10 6 0.01 -0.02 -0.02 -0.02 -0.01 0.01 0.02 0.02 0.00 11 1 0.04 0.26 0.30 -0.13 0.00 -0.11 0.15 -0.19 -0.06 12 1 -0.13 -0.14 0.25 0.22 -0.04 -0.19 -0.19 0.14 0.07 13 1 0.01 0.16 -0.18 0.19 0.11 0.10 -0.26 -0.26 0.00 14 6 0.01 -0.02 0.02 -0.02 -0.01 -0.01 -0.02 -0.02 0.00 15 1 0.01 0.16 0.18 0.20 0.12 -0.10 0.25 0.25 0.00 16 1 0.04 0.26 -0.30 -0.14 0.01 0.11 -0.14 0.19 -0.07 17 1 -0.14 -0.14 -0.25 0.23 -0.04 0.19 0.18 -0.14 0.06 28 29 30 E E A1 Frequencies -- 1502.3124 1502.3124 1512.0776 Red. masses -- 1.0342 1.0342 1.1772 Frc consts -- 1.3752 1.3752 1.5858 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 0.02 0.00 0.01 0.01 -0.02 0.04 0.04 0.04 3 1 0.25 -0.25 0.00 -0.08 -0.08 -0.17 -0.11 -0.11 -0.24 4 1 -0.15 -0.19 0.06 0.09 -0.18 0.26 -0.24 -0.11 -0.11 5 1 0.19 0.15 -0.06 -0.18 0.09 0.26 -0.11 -0.24 -0.11 6 6 0.02 -0.02 0.00 -0.01 -0.01 -0.02 -0.04 -0.04 0.04 7 1 -0.19 -0.15 -0.06 0.18 -0.09 0.26 0.11 0.24 -0.11 8 1 -0.25 0.25 0.00 0.08 0.08 -0.17 0.11 0.11 -0.24 9 1 0.15 0.19 0.06 -0.09 0.18 0.26 0.24 0.11 -0.11 10 6 0.02 0.02 0.00 -0.01 0.01 0.02 -0.04 0.04 -0.04 11 1 0.15 -0.19 -0.06 -0.09 -0.18 -0.26 0.24 -0.11 0.11 12 1 -0.19 0.15 0.06 0.18 0.09 -0.26 0.11 -0.24 0.11 13 1 -0.25 -0.25 0.00 0.08 -0.08 0.17 0.11 -0.11 0.24 14 6 -0.02 -0.02 0.00 0.01 -0.01 0.02 0.04 -0.04 -0.04 15 1 0.25 0.25 0.00 -0.08 0.08 0.17 -0.11 0.11 0.24 16 1 -0.15 0.19 -0.06 0.09 0.18 -0.26 -0.24 0.11 0.11 17 1 0.19 -0.15 0.06 -0.18 -0.09 -0.26 -0.11 0.24 0.11 31 32 33 T2 T2 T2 Frequencies -- 1532.4696 1532.4696 1532.4696 Red. masses -- 1.0581 1.0581 1.0581 Frc consts -- 1.4640 1.4640 1.4640 IR Inten -- 53.3884 53.3884 53.3884 Atom AN X Y Z X Y Z X Y Z 1 7 -0.02 -0.03 0.04 -0.04 0.04 0.00 -0.03 -0.03 -0.04 2 6 -0.01 -0.01 0.02 -0.02 0.02 0.00 0.01 0.01 0.00 3 1 0.11 0.11 0.23 0.29 -0.29 0.00 -0.01 -0.01 -0.03 4 1 -0.11 0.20 -0.30 -0.20 -0.24 0.05 0.02 -0.02 0.05 5 1 0.20 -0.11 -0.30 0.24 0.20 -0.05 -0.02 0.02 0.05 6 6 0.01 0.01 0.00 -0.02 0.02 0.00 -0.01 -0.01 -0.02 7 1 -0.03 0.03 -0.07 0.24 0.20 0.05 0.20 -0.11 0.30 8 1 -0.02 -0.01 0.04 0.29 -0.29 0.00 0.11 0.11 -0.23 9 1 0.03 -0.03 -0.07 -0.20 -0.24 -0.05 -0.11 0.20 0.30 10 6 -0.02 0.00 0.01 0.00 0.00 0.01 0.00 -0.02 -0.01 11 1 -0.21 0.05 -0.15 -0.06 -0.12 -0.17 -0.08 0.28 0.21 12 1 0.28 -0.07 -0.22 0.12 0.06 -0.17 0.06 -0.21 0.14 13 1 0.26 0.14 0.13 0.07 -0.07 0.14 0.15 0.27 -0.13 14 6 0.00 -0.02 0.01 0.00 0.00 -0.01 -0.02 0.00 -0.01 15 1 0.14 0.26 0.13 0.07 -0.07 -0.14 0.27 0.15 -0.13 16 1 -0.07 0.28 -0.22 -0.06 -0.12 0.17 -0.21 0.06 0.14 17 1 0.05 -0.21 -0.15 0.12 0.06 0.17 0.28 -0.08 0.21 34 35 36 T2 T2 T2 Frequencies -- 3086.6101 3086.6101 3086.6101 Red. masses -- 1.0303 1.0303 1.0303 Frc consts -- 5.7832 5.7832 5.7832 IR Inten -- 1.0672 1.0672 1.0672 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.02 0.02 0.02 0.00 0.00 0.00 -0.01 -0.01 -0.01 3 1 -0.23 -0.23 0.24 0.00 0.00 0.00 0.17 0.17 -0.18 4 1 0.25 -0.23 -0.23 0.01 -0.01 -0.01 -0.17 0.16 0.16 5 1 -0.23 0.25 -0.23 0.00 0.00 0.00 0.16 -0.17 0.16 6 6 0.02 0.02 -0.02 0.00 0.00 0.00 0.01 0.01 -0.01 7 1 -0.23 0.25 0.23 0.00 0.00 0.00 -0.16 0.17 0.16 8 1 -0.23 -0.23 -0.24 0.00 0.00 0.00 -0.17 -0.17 -0.18 9 1 0.25 -0.23 0.23 0.00 0.00 0.00 0.17 -0.16 0.16 10 6 0.00 0.00 0.00 0.02 -0.02 0.02 -0.01 0.01 -0.01 11 1 0.00 0.00 0.00 0.25 0.23 -0.23 -0.17 -0.16 0.16 12 1 0.01 0.01 0.01 -0.23 -0.25 -0.23 0.16 0.17 0.16 13 1 0.00 0.00 0.00 -0.23 0.23 0.24 0.16 -0.16 -0.17 14 6 0.00 0.00 0.00 0.02 -0.02 -0.02 0.01 -0.01 -0.01 15 1 0.00 0.00 0.00 -0.23 0.23 -0.24 -0.17 0.17 -0.18 16 1 0.00 0.00 0.00 0.24 0.23 0.23 0.17 0.16 0.16 17 1 0.01 0.00 0.00 -0.23 -0.24 0.23 -0.16 -0.17 0.16 37 38 39 A1 T1 T1 Frequencies -- 3094.9066 3187.7999 3187.7999 Red. masses -- 1.0325 1.1088 1.1088 Frc consts -- 5.8268 6.6385 6.6385 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.01 0.01 0.02 0.03 -0.05 -0.03 0.02 0.00 3 1 -0.16 -0.16 0.17 -0.28 -0.28 0.30 0.02 0.02 -0.02 4 1 0.17 -0.16 -0.16 -0.14 0.14 0.13 0.17 -0.16 -0.16 5 1 -0.16 0.17 -0.16 0.15 -0.16 0.14 0.14 -0.15 0.14 6 6 -0.01 -0.01 0.01 0.02 0.03 0.05 -0.02 0.02 0.00 7 1 0.16 -0.17 -0.16 0.16 -0.16 -0.15 0.12 -0.13 -0.12 8 1 0.16 0.16 0.17 -0.28 -0.28 -0.30 0.02 0.02 0.02 9 1 -0.17 0.16 -0.16 -0.13 0.13 -0.12 0.15 -0.14 0.14 10 6 -0.01 0.01 -0.01 -0.02 -0.03 0.00 0.02 -0.02 -0.05 11 1 -0.17 -0.16 0.16 0.13 0.13 -0.13 -0.15 -0.15 0.14 12 1 0.16 0.17 0.16 0.15 0.16 0.15 0.15 0.15 0.13 13 1 0.16 -0.16 -0.17 -0.02 0.02 0.02 -0.28 0.28 0.30 14 6 0.01 -0.01 -0.01 -0.02 -0.03 0.00 0.03 -0.02 0.05 15 1 -0.16 0.16 -0.17 -0.02 0.02 -0.02 -0.28 0.28 -0.30 16 1 0.17 0.16 0.16 0.14 0.13 0.14 -0.17 -0.16 -0.15 17 1 -0.16 -0.17 0.16 0.15 0.16 -0.16 0.13 0.13 -0.12 40 41 42 T1 E E Frequencies -- 3187.7999 3188.6923 3188.6923 Red. masses -- 1.1088 1.1101 1.1101 Frc consts -- 6.6385 6.6502 6.6502 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 0.03 0.00 0.03 -0.03 0.00 0.02 0.02 -0.04 3 1 -0.01 0.00 0.00 0.01 -0.01 0.00 -0.23 -0.23 0.24 4 1 0.20 -0.19 -0.19 -0.21 0.20 0.20 -0.12 0.12 0.11 5 1 0.19 -0.21 0.20 -0.20 0.21 -0.20 0.12 -0.12 0.11 6 6 0.04 -0.03 0.00 -0.03 0.03 0.00 -0.02 -0.02 -0.04 7 1 -0.20 0.21 0.21 0.20 -0.21 -0.20 -0.12 0.12 0.11 8 1 0.00 -0.01 0.00 -0.01 0.01 0.00 0.23 0.23 0.24 9 1 -0.22 0.21 -0.21 0.21 -0.20 0.20 0.12 -0.12 0.11 10 6 -0.04 -0.03 0.00 -0.03 -0.03 0.00 -0.02 0.02 0.04 11 1 0.22 0.21 -0.21 0.21 0.20 -0.20 0.12 0.12 -0.11 12 1 0.19 0.21 0.20 0.20 0.21 0.20 -0.12 -0.12 -0.11 13 1 0.01 -0.02 -0.01 -0.01 -0.01 0.00 0.23 -0.23 -0.24 14 6 0.03 0.03 0.00 0.03 0.03 0.00 0.02 -0.02 0.04 15 1 0.02 -0.01 0.01 0.01 0.01 0.00 -0.23 0.23 -0.24 16 1 -0.20 -0.19 -0.19 -0.21 -0.20 -0.20 -0.12 -0.12 -0.11 17 1 -0.20 -0.21 0.21 -0.20 -0.21 0.20 0.12 0.12 -0.11 43 44 45 T2 T2 T2 Frequencies -- 3193.5657 3193.5657 3193.5657 Red. masses -- 1.1088 1.1088 1.1088 Frc consts -- 6.6627 6.6627 6.6627 IR Inten -- 0.7961 0.7961 0.7961 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.02 -0.03 0.04 -0.04 -0.01 -0.02 -0.02 0.04 3 1 -0.15 -0.15 0.16 -0.04 -0.05 0.05 0.23 0.23 -0.25 4 1 -0.01 0.01 0.00 -0.27 0.26 0.26 0.12 -0.12 -0.11 5 1 0.13 -0.14 0.13 -0.21 0.22 -0.22 -0.13 0.13 -0.12 6 6 0.00 0.02 0.03 0.04 -0.04 0.01 0.02 0.02 0.04 7 1 0.14 -0.15 -0.14 -0.22 0.23 0.22 0.11 -0.11 -0.10 8 1 -0.17 -0.17 -0.18 -0.03 -0.04 -0.04 -0.22 -0.22 -0.23 9 1 -0.02 0.02 -0.01 -0.27 0.25 -0.26 -0.13 0.13 -0.12 10 6 0.04 0.04 0.01 0.02 0.00 -0.03 -0.02 0.02 0.04 11 1 -0.22 -0.21 0.22 -0.15 -0.14 0.14 0.13 0.13 -0.12 12 1 -0.26 -0.27 -0.26 0.02 0.02 0.01 -0.11 -0.11 -0.10 13 1 0.06 -0.05 -0.05 -0.17 0.17 0.17 0.22 -0.22 -0.23 14 6 0.04 0.04 -0.01 0.02 0.00 0.03 0.02 -0.02 0.04 15 1 0.04 -0.03 0.03 -0.16 0.16 -0.16 -0.23 0.23 -0.24 16 1 -0.23 -0.22 -0.23 -0.14 -0.14 -0.13 -0.12 -0.12 -0.11 17 1 -0.25 -0.26 0.25 0.01 0.01 -0.01 0.13 0.13 -0.13 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Molecular mass: 74.09697 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 390.82823 390.82823 390.82823 X 0.47646 0.12596 0.87012 Y 0.65608 0.60788 -0.44725 Z -0.58527 0.78397 0.20699 This molecule is a spherical top. Rotational symmetry number 12. Rotational temperatures (Kelvin) 0.22162 0.22162 0.22162 Rotational constants (GHZ): 4.61774 4.61774 4.61774 Zero-point vibrational energy 431064.6 (Joules/Mol) 103.02691 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 274.46 423.10 423.10 423.10 520.90 (Kelvin) 520.90 656.79 656.79 656.79 1059.08 1354.05 1354.05 1354.05 1551.27 1551.27 1551.27 1704.72 1704.72 1878.91 1878.91 1878.91 2094.53 2094.53 2094.53 2140.31 2140.31 2140.31 2161.49 2161.49 2175.54 2204.88 2204.88 2204.88 4440.94 4440.94 4440.94 4452.87 4586.53 4586.53 4586.53 4587.81 4587.81 4594.82 4594.82 4594.82 Zero-point correction= 0.164184 (Hartree/Particle) Thermal correction to Energy= 0.170794 Thermal correction to Enthalpy= 0.171738 Thermal correction to Gibbs Free Energy= 0.137649 Sum of electronic and zero-point Energies= -214.017100 Sum of electronic and thermal Energies= -214.010490 Sum of electronic and thermal Enthalpies= -214.009546 Sum of electronic and thermal Free Energies= -214.043635 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.175 24.792 71.746 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.824 Rotational 0.889 2.981 20.655 Vibrational 105.397 18.830 12.267 Vibration 1 0.634 1.853 2.220 Vibration 2 0.689 1.685 1.450 Vibration 3 0.689 1.685 1.450 Vibration 4 0.689 1.685 1.450 Vibration 5 0.736 1.550 1.113 Vibration 6 0.736 1.550 1.113 Vibration 7 0.815 1.347 0.776 Vibration 8 0.815 1.347 0.776 Vibration 9 0.815 1.347 0.776 Q Log10(Q) Ln(Q) Total Bot 0.485191D-63 -63.314087 -145.786074 Total V=0 0.160350D+13 12.205070 28.103212 Vib (Bot) 0.265529D-74 -74.575887 -171.717327 Vib (Bot) 1 0.104889D+01 0.020732 0.047737 Vib (Bot) 2 0.648852D+00 -0.187854 -0.432551 Vib (Bot) 3 0.648852D+00 -0.187854 -0.432551 Vib (Bot) 4 0.648852D+00 -0.187854 -0.432551 Vib (Bot) 5 0.505577D+00 -0.296213 -0.682055 Vib (Bot) 6 0.505577D+00 -0.296213 -0.682055 Vib (Bot) 7 0.373675D+00 -0.427506 -0.984369 Vib (Bot) 8 0.373675D+00 -0.427506 -0.984369 Vib (Bot) 9 0.373675D+00 -0.427506 -0.984369 Vib (V=0) 0.877546D+01 0.943270 2.171959 Vib (V=0) 1 0.166197D+01 0.220624 0.508005 Vib (V=0) 2 0.131915D+01 0.120295 0.276989 Vib (V=0) 3 0.131915D+01 0.120295 0.276989 Vib (V=0) 4 0.131915D+01 0.120295 0.276989 Vib (V=0) 5 0.121106D+01 0.083166 0.191497 Vib (V=0) 6 0.121106D+01 0.083166 0.191497 Vib (V=0) 7 0.112421D+01 0.050846 0.117077 Vib (V=0) 8 0.112421D+01 0.050846 0.117077 Vib (V=0) 9 0.112421D+01 0.050846 0.117077 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250701D+08 7.399156 17.037186 Rotational 0.728860D+04 3.862644 8.894067 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.000000000 2 6 0.000000000 0.000000000 0.000108466 3 1 0.000000000 -0.000063898 -0.000024091 4 1 0.000055337 0.000031949 -0.000024091 5 1 -0.000055337 0.000031949 -0.000024091 6 6 0.000000000 -0.000102263 -0.000036155 7 1 0.000055337 0.000033363 -0.000022092 8 1 0.000000000 0.000001413 0.000068274 9 1 -0.000055337 0.000033363 -0.000022092 10 6 -0.000088562 0.000051131 -0.000036155 11 1 0.000001224 -0.000064605 -0.000022092 12 1 0.000001224 -0.000000707 0.000068274 13 1 0.000056562 0.000031242 -0.000022092 14 6 0.000088562 0.000051131 -0.000036155 15 1 -0.000056562 0.000031242 -0.000022092 16 1 -0.000001224 -0.000000707 0.000068274 17 1 -0.000001224 -0.000064605 -0.000022092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108466 RMS 0.000044944 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000068256 RMS 0.000027333 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 --- 0.00172 0.00397 0.00397 0.00397 0.04780 Eigenvalues --- 0.04780 0.04780 0.04872 0.04872 0.04872 Eigenvalues --- 0.04945 0.04945 0.05241 0.05241 0.05241 Eigenvalues --- 0.12622 0.12622 0.12622 0.13307 0.13307 Eigenvalues --- 0.14410 0.16792 0.16792 0.16792 0.18181 Eigenvalues --- 0.18181 0.18181 0.19940 0.19940 0.29197 Eigenvalues --- 0.29197 0.29197 0.33033 0.35029 0.35029 Eigenvalues --- 0.35029 0.35123 0.35123 0.35223 0.35223 Eigenvalues --- 0.35223 0.35613 0.35613 0.35613 0.35706 Angle between quadratic step and forces= 14.54 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00006706 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.09D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85227 0.00004 0.00000 0.00014 0.00014 2.85241 R2 2.85227 0.00004 0.00000 0.00014 0.00014 2.85241 R3 2.85227 0.00004 0.00000 0.00014 0.00014 2.85241 R4 2.85227 0.00004 0.00000 0.00014 0.00014 2.85241 R5 2.06031 -0.00007 0.00000 -0.00019 -0.00019 2.06011 R6 2.06031 -0.00007 0.00000 -0.00019 -0.00019 2.06011 R7 2.06031 -0.00007 0.00000 -0.00019 -0.00019 2.06011 R8 2.06031 -0.00007 0.00000 -0.00019 -0.00019 2.06011 R9 2.06031 -0.00007 0.00000 -0.00019 -0.00019 2.06011 R10 2.06031 -0.00007 0.00000 -0.00019 -0.00019 2.06011 R11 2.06031 -0.00007 0.00000 -0.00019 -0.00019 2.06011 R12 2.06031 -0.00007 0.00000 -0.00019 -0.00019 2.06011 R13 2.06031 -0.00007 0.00000 -0.00019 -0.00019 2.06011 R14 2.06031 -0.00007 0.00000 -0.00019 -0.00019 2.06011 R15 2.06031 -0.00007 0.00000 -0.00019 -0.00019 2.06011 R16 2.06031 -0.00007 0.00000 -0.00019 -0.00019 2.06011 A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A7 1.90047 0.00000 0.00000 -0.00004 -0.00004 1.90043 A8 1.90047 0.00000 0.00000 -0.00004 -0.00004 1.90043 A9 1.90047 0.00000 0.00000 -0.00004 -0.00004 1.90043 A10 1.92069 0.00000 0.00000 0.00004 0.00004 1.92073 A11 1.92069 0.00000 0.00000 0.00004 0.00004 1.92073 A12 1.92069 0.00000 0.00000 0.00004 0.00004 1.92073 A13 1.90047 0.00000 0.00000 -0.00004 -0.00004 1.90043 A14 1.90047 0.00000 0.00000 -0.00004 -0.00004 1.90043 A15 1.90047 0.00000 0.00000 -0.00004 -0.00004 1.90043 A16 1.92069 0.00000 0.00000 0.00004 0.00004 1.92073 A17 1.92069 0.00000 0.00000 0.00004 0.00004 1.92073 A18 1.92069 0.00000 0.00000 0.00004 0.00004 1.92073 A19 1.90047 0.00000 0.00000 -0.00004 -0.00004 1.90043 A20 1.90047 0.00000 0.00000 -0.00004 -0.00004 1.90043 A21 1.90047 0.00000 0.00000 -0.00004 -0.00004 1.90043 A22 1.92069 0.00000 0.00000 0.00004 0.00004 1.92073 A23 1.92069 0.00000 0.00000 0.00004 0.00004 1.92073 A24 1.92069 0.00000 0.00000 0.00004 0.00004 1.92073 A25 1.90047 0.00000 0.00000 -0.00004 -0.00004 1.90043 A26 1.90047 0.00000 0.00000 -0.00004 -0.00004 1.90043 A27 1.90047 0.00000 0.00000 -0.00004 -0.00004 1.90043 A28 1.92069 0.00000 0.00000 0.00004 0.00004 1.92073 A29 1.92069 0.00000 0.00000 0.00004 0.00004 1.92073 A30 1.92069 0.00000 0.00000 0.00004 0.00004 1.92073 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D10 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D13 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D14 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D18 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D19 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D24 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D25 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D26 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D31 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D32 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D36 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.000155 0.001800 YES RMS Displacement 0.000067 0.001200 YES Predicted change in Energy=-9.082841D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5094 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5094 -DE/DX = 0.0 ! ! R3 R(1,10) 1.5094 -DE/DX = 0.0 ! ! R4 R(1,14) 1.5094 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0903 -DE/DX = -0.0001 ! ! R6 R(2,4) 1.0903 -DE/DX = -0.0001 ! ! R7 R(2,5) 1.0903 -DE/DX = -0.0001 ! ! R8 R(6,7) 1.0903 -DE/DX = -0.0001 ! ! R9 R(6,8) 1.0903 -DE/DX = -0.0001 ! ! R10 R(6,9) 1.0903 -DE/DX = -0.0001 ! ! R11 R(10,11) 1.0903 -DE/DX = -0.0001 ! ! R12 R(10,12) 1.0903 -DE/DX = -0.0001 ! ! R13 R(10,13) 1.0903 -DE/DX = -0.0001 ! ! R14 R(14,15) 1.0903 -DE/DX = -0.0001 ! ! R15 R(14,16) 1.0903 -DE/DX = -0.0001 ! ! R16 R(14,17) 1.0903 -DE/DX = -0.0001 ! ! A1 A(2,1,6) 109.4712 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.4712 -DE/DX = 0.0 ! ! A3 A(2,1,14) 109.4712 -DE/DX = 0.0 ! ! A4 A(6,1,10) 109.4712 -DE/DX = 0.0 ! ! A5 A(6,1,14) 109.4712 -DE/DX = 0.0 ! ! A6 A(10,1,14) 109.4712 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.8889 -DE/DX = 0.0 ! ! A8 A(1,2,4) 108.8889 -DE/DX = 0.0 ! ! A9 A(1,2,5) 108.8889 -DE/DX = 0.0 ! ! A10 A(3,2,4) 110.0472 -DE/DX = 0.0 ! ! A11 A(3,2,5) 110.0472 -DE/DX = 0.0 ! ! A12 A(4,2,5) 110.0472 -DE/DX = 0.0 ! ! A13 A(1,6,7) 108.8889 -DE/DX = 0.0 ! ! A14 A(1,6,8) 108.8889 -DE/DX = 0.0 ! ! A15 A(1,6,9) 108.8889 -DE/DX = 0.0 ! ! A16 A(7,6,8) 110.0472 -DE/DX = 0.0 ! ! A17 A(7,6,9) 110.0472 -DE/DX = 0.0 ! ! A18 A(8,6,9) 110.0472 -DE/DX = 0.0 ! ! A19 A(1,10,11) 108.8889 -DE/DX = 0.0 ! ! A20 A(1,10,12) 108.8889 -DE/DX = 0.0 ! ! A21 A(1,10,13) 108.8889 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.0472 -DE/DX = 0.0 ! ! A23 A(11,10,13) 110.0472 -DE/DX = 0.0 ! ! A24 A(12,10,13) 110.0472 -DE/DX = 0.0 ! ! A25 A(1,14,15) 108.8889 -DE/DX = 0.0 ! ! A26 A(1,14,16) 108.8889 -DE/DX = 0.0 ! ! A27 A(1,14,17) 108.8889 -DE/DX = 0.0 ! ! A28 A(15,14,16) 110.0472 -DE/DX = 0.0 ! ! A29 A(15,14,17) 110.0472 -DE/DX = 0.0 ! ! A30 A(16,14,17) 110.0472 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -60.0 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 60.0 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) -60.0 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 60.0 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) 180.0 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) 60.0 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 180.0 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) -60.0 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 60.0 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) 180.0 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) -60.0 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -60.0 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 60.0 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) 180.0 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 180.0 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) -60.0 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) 60.0 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) 60.0 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) 180.0 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) -60.0 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 180.0 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) -60.0 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) 60.0 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -60.0 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 60.0 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 180.0 -DE/DX = 0.0 ! ! D28 D(2,1,14,15) 60.0 -DE/DX = 0.0 ! ! D29 D(2,1,14,16) 180.0 -DE/DX = 0.0 ! ! D30 D(2,1,14,17) -60.0 -DE/DX = 0.0 ! ! D31 D(6,1,14,15) -60.0 -DE/DX = 0.0 ! ! D32 D(6,1,14,16) 60.0 -DE/DX = 0.0 ! ! D33 D(6,1,14,17) 180.0 -DE/DX = 0.0 ! ! D34 D(10,1,14,15) 180.0 -DE/DX = 0.0 ! ! D35 D(10,1,14,16) -60.0 -DE/DX = 0.0 ! ! D36 D(10,1,14,17) 60.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-022|Freq|RB3LYP|6-31G(d,p)|C4H12N1(1+)| AAB1817|17-May-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq||Optimisation and frequency analysis for N(CH3 )4 + trial 1||1,1|N,0.,-0.0000000014,0.0000000014|C,0.0000000002,-0.00 00000047,1.509354728|H,0.0000000026,1.0315537818,1.8623119175|H,-0.893 3517861,-0.515776897,1.8623119142|H,0.8933517842,-0.5157769012,1.86231 1914|C,-0.0000000034,-1.4230332835,-0.5031182439|H,-0.8933517896,-1.92 77301408,-0.1344915219|H,-0.0000000035,-1.4119532461,-1.5933288771|H,0 .8933517806,-1.927730145,-0.1344915221|C,-1.2323829721,0.7115166442,-0 .5031182391|H,-1.2227873778,1.7375304131,-0.1344915139|H,-1.2227873804 ,0.705976629,-1.5933288724|H,-2.1161391666,0.1901997343,-0.1344915171| 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File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri May 17 14:06:23 2019.