Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11668. 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 02-Mar-2019 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\ezp16\Desktop\Y2 Computational Chem lab\Ionic Liquids\ EP_NMe4_6-31G_dp_opt_and_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; ----------------- NMe4 opt and freq ----------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N -1.63333 1.4 0. C -1.14331 2.09312 -1.20015 H -1.49998 1.58884 -2.07387 H -1.49997 3.10193 -1.20002 H -0.07331 2.09311 -1.20014 C -1.14335 0.01406 -0.00018 H -0.07335 0.01405 -0.00017 H -1.50003 -0.49045 0.8734 H -1.50001 -0.49022 -0.87391 C -3.10333 1.40002 -0.00002 H -3.46002 0.8955 0.87356 H -3.45999 2.40883 0.00012 H -3.46 0.89574 -0.87374 C -1.14334 2.0928 1.20035 H -1.50002 1.58828 2.07393 H -0.07334 2.09278 1.20036 H -1.49999 3.10161 1.20048 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) 60.0 estimate D2E/DX2 ! ! D2 D(6,1,2,4) 180.0 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) 180.0 estimate D2E/DX2 ! ! D8 D(14,1,2,4) -60.0 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) 180.0 estimate D2E/DX2 ! ! D14 D(10,1,6,8) -60.0 estimate D2E/DX2 ! ! D15 D(10,1,6,9) 60.0 estimate D2E/DX2 ! ! D16 D(14,1,6,7) -60.0 estimate D2E/DX2 ! ! D17 D(14,1,6,8) 60.0 estimate D2E/DX2 ! ! D18 D(14,1,6,9) 180.0 estimate D2E/DX2 ! ! D19 D(2,1,10,11) 180.0 estimate D2E/DX2 ! ! D20 D(2,1,10,12) -60.0 estimate D2E/DX2 ! ! D21 D(2,1,10,13) 60.0 estimate D2E/DX2 ! ! D22 D(6,1,10,11) 60.0 estimate D2E/DX2 ! ! D23 D(6,1,10,12) 180.0 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) 180.0 estimate D2E/DX2 ! ! D29 D(2,1,14,16) -60.0 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) 60.0 estimate D2E/DX2 ! ! D35 D(10,1,14,16) -180.0 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 -1.633333 1.400000 0.000000 2 6 0 -1.143312 2.093121 -1.200151 3 1 0 -1.499976 1.588841 -2.073874 4 1 0 -1.499967 3.101931 -1.200018 5 1 0 -0.073312 2.093109 -1.200140 6 6 0 -1.143350 0.014065 -0.000182 7 1 0 -0.073350 0.014052 -0.000171 8 1 0 -1.500032 -0.490452 0.873397 9 1 0 -1.500013 -0.490216 -0.873906 10 6 0 -3.103333 1.400017 -0.000016 11 1 0 -3.460015 0.895500 0.873564 12 1 0 -3.459988 2.408827 0.000117 13 1 0 -3.459997 0.895737 -0.873739 14 6 0 -1.143338 2.092796 1.200349 15 1 0 -1.500020 1.588279 2.073928 16 1 0 -0.073338 2.092784 1.200360 17 1 0 -1.499993 3.101606 1.200482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.470000 0.000000 3 H 2.086720 1.070000 0.000000 4 H 2.086720 1.070000 1.747303 0.000000 5 H 2.086720 1.070000 1.747303 1.747303 0.000000 6 C 1.470000 2.400500 2.628174 3.331921 2.628174 7 H 2.086720 2.628174 2.969085 3.606919 2.400500 8 H 2.086720 3.331921 3.606919 4.147803 3.606919 9 H 2.086720 2.628174 2.400500 3.606919 2.969085 10 C 1.470000 2.400500 2.628174 2.628174 3.331921 11 H 2.086720 3.331921 3.606919 3.606919 4.147803 12 H 2.086720 2.628174 2.969085 2.400500 3.606919 13 H 2.086720 2.628174 2.400500 2.969085 3.606919 14 C 1.470000 2.400500 3.331921 2.628174 2.628174 15 H 2.086720 3.331921 4.147803 3.606919 3.606919 16 H 2.086720 2.628174 3.606919 2.969085 2.400500 17 H 2.086720 2.628174 3.606919 2.400500 2.969085 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 H 1.070000 1.747303 1.747303 0.000000 10 C 2.400500 3.331921 2.628174 2.628174 0.000000 11 H 2.628174 3.606919 2.400500 2.969085 1.070000 12 H 3.331921 4.147803 3.606919 3.606919 1.070000 13 H 2.628174 3.606919 2.969085 2.400500 1.070000 14 C 2.400500 2.628174 2.628174 3.331921 2.400500 15 H 2.628174 2.969085 2.400500 3.606919 2.628174 16 H 2.628174 2.400500 2.969085 3.606919 3.331921 17 H 3.331921 3.606919 3.606919 4.147803 2.628174 11 12 13 14 15 11 H 0.000000 12 H 1.747303 0.000000 13 H 1.747303 1.747303 0.000000 14 C 2.628174 2.628174 3.331921 0.000000 15 H 2.400500 2.969085 3.606919 1.070000 0.000000 16 H 3.606919 3.606919 4.147803 1.070000 1.747303 17 H 2.969085 2.400500 3.606919 1.070000 1.747303 16 17 16 H 0.000000 17 H 1.747303 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 0.848705 0.848705 0.848705 3 1 0 1.466470 0.230940 1.466470 4 1 0 1.466470 1.466470 0.230940 5 1 0 0.230940 1.466470 1.466470 6 6 0 -0.848705 -0.848705 0.848705 7 1 0 -1.466470 -0.230940 1.466470 8 1 0 -1.466470 -1.466470 0.230940 9 1 0 -0.230940 -1.466470 1.466470 10 6 0 0.848705 -0.848705 -0.848705 11 1 0 0.230940 -1.466470 -1.466470 12 1 0 1.466470 -0.230940 -1.466470 13 1 0 1.466470 -1.466470 -0.230940 14 6 0 -0.848705 0.848705 -0.848705 15 1 0 -1.466470 0.230940 -1.466470 16 1 0 -1.466470 1.466470 -0.230940 17 1 0 -0.230940 1.466470 -1.466470 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8474540 4.8474540 4.8474540 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 218.1374586879 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) = -214.174456332 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 -- -1.22489 -0.94123 -0.94123 -0.94123 -0.81563 Alpha occ. eigenvalues -- -0.71396 -0.71396 -0.71396 -0.63075 -0.63075 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 -0.05372 Alpha virt. eigenvalues -- -0.01826 -0.01826 -0.01826 -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 0.29550 0.29550 Alpha virt. eigenvalues -- 0.29550 0.39334 0.44904 0.44904 0.44904 Alpha virt. eigenvalues -- 0.55883 0.55883 0.55883 0.62451 0.62451 Alpha virt. eigenvalues -- 0.62451 0.68383 0.68383 0.68383 0.71205 Alpha virt. eigenvalues -- 0.73305 0.73305 0.73305 0.73881 0.74025 Alpha virt. eigenvalues -- 0.74025 0.79368 0.79368 0.79368 1.03241 Alpha virt. eigenvalues -- 1.03241 1.30451 1.30451 1.30451 1.31206 Alpha virt. eigenvalues -- 1.31206 1.31206 1.61245 1.64395 1.64395 Alpha virt. eigenvalues -- 1.64948 1.64948 1.64948 1.72186 1.72186 Alpha virt. eigenvalues -- 1.72186 1.83190 1.83190 1.83190 1.84446 Alpha virt. eigenvalues -- 1.91142 1.91142 1.91142 1.92142 1.94382 Alpha virt. eigenvalues -- 1.94382 1.94382 1.96089 1.96089 2.10462 Alpha virt. eigenvalues -- 2.10462 2.10462 2.23796 2.23796 2.23796 Alpha virt. eigenvalues -- 2.44542 2.44542 2.45869 2.45869 2.45869 Alpha virt. eigenvalues -- 2.51566 2.51566 2.51566 2.51999 2.70554 Alpha virt. eigenvalues -- 2.70554 2.70554 2.77412 2.77412 2.82424 Alpha virt. eigenvalues -- 2.82424 2.82424 3.02067 3.08737 3.08737 Alpha virt. eigenvalues -- 3.08737 3.24131 3.24131 3.24131 3.27590 Alpha virt. eigenvalues -- 3.27590 3.27590 3.38648 3.38648 4.02693 Alpha virt. eigenvalues -- 4.34127 4.34674 4.34674 4.34674 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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0.00004 -0.00004 -0.00015 62 2S -0.00004 -0.00208 -0.00098 0.00098 0.00111 63 3PX -0.00004 0.00002 -0.00003 -0.00008 -0.00003 64 3PY -0.00002 -0.00010 -0.00007 0.00007 0.00002 65 3PZ 0.00004 -0.00002 -0.00008 -0.00003 0.00003 66 8 H 1S -0.00003 0.00004 0.00004 0.00016 -0.00015 67 2S -0.00004 -0.00098 -0.00098 0.00208 0.00111 68 3PX -0.00004 0.00008 -0.00003 -0.00002 -0.00003 69 3PY -0.00004 -0.00003 0.00008 -0.00002 -0.00003 70 3PZ 0.00002 0.00007 0.00007 -0.00010 -0.00002 71 9 H 1S -0.00003 0.00004 -0.00016 -0.00004 -0.00015 72 2S -0.00004 -0.00098 -0.00208 0.00098 0.00111 73 3PX -0.00002 -0.00007 -0.00010 0.00007 0.00002 74 3PY -0.00004 -0.00003 0.00002 -0.00008 -0.00003 75 3PZ 0.00004 -0.00008 -0.00002 -0.00003 0.00003 76 10 C 1S 0.00000 -0.49651 0.49651 -0.49651 0.49635 77 2S 0.00001 -0.02545 0.02545 -0.02545 0.02458 78 2PX -0.00017 0.00023 -0.00038 0.00023 -0.00026 79 2PY 0.00017 -0.00038 0.00023 -0.00023 0.00026 80 2PZ 0.00017 -0.00023 0.00023 -0.00038 0.00026 81 3S -0.00017 0.00902 -0.00902 0.00902 -0.00556 82 3PX 0.00004 0.00001 0.00171 0.00001 -0.00023 83 3PY -0.00004 0.00171 0.00001 -0.00001 0.00023 84 3PZ -0.00004 -0.00001 0.00001 0.00171 0.00023 85 4XX 0.00010 0.00441 -0.00452 0.00441 -0.00460 86 4YY 0.00010 0.00452 -0.00441 0.00441 -0.00460 87 4ZZ 0.00010 0.00441 -0.00441 0.00452 -0.00460 88 4XY -0.00009 -0.00008 0.00008 0.00007 -0.00003 89 4XZ -0.00009 0.00007 0.00008 -0.00008 -0.00003 90 4YZ 0.00009 0.00008 0.00007 0.00008 0.00003 91 11 H 1S -0.00003 0.00004 0.00016 0.00004 -0.00015 92 2S -0.00004 -0.00098 0.00208 -0.00098 0.00111 93 3PX 0.00002 0.00007 -0.00010 0.00007 -0.00002 94 3PY -0.00004 -0.00003 -0.00002 0.00008 -0.00003 95 3PZ -0.00004 0.00008 -0.00002 -0.00003 -0.00003 96 12 H 1S -0.00003 -0.00016 -0.00004 0.00004 -0.00015 97 2S -0.00004 -0.00208 0.00098 -0.00098 0.00111 98 3PX 0.00004 -0.00002 -0.00003 -0.00008 0.00003 99 3PY -0.00002 -0.00010 0.00007 -0.00007 0.00002 100 3PZ -0.00004 0.00002 -0.00008 -0.00003 -0.00003 101 13 H 1S 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121 15 H 1S -0.00003 0.00016 0.00004 0.00004 -0.00015 122 2S -0.00004 0.00208 -0.00098 -0.00098 0.00111 123 3PX -0.00004 -0.00002 -0.00003 0.00008 -0.00003 124 3PY 0.00002 -0.00010 0.00007 0.00007 -0.00002 125 3PZ -0.00004 -0.00002 0.00008 -0.00003 -0.00003 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 -0.00004 -0.00008 -0.00003 0.00002 -0.00003 129 3PY 0.00004 -0.00003 -0.00008 -0.00002 0.00003 130 3PZ -0.00002 0.00007 -0.00007 -0.00010 0.00002 131 17 H 1S -0.00003 -0.00004 -0.00016 0.00004 -0.00015 132 2S -0.00004 0.00098 -0.00208 -0.00098 0.00111 133 3PX -0.00002 0.00007 -0.00010 -0.00007 0.00002 134 3PY 0.00004 -0.00003 -0.00002 -0.00008 0.00003 135 3PZ -0.00004 -0.00008 0.00002 -0.00003 -0.00003 6 7 8 9 10 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -1.22489 -0.94123 -0.94123 -0.94123 -0.81563 1 1 N 1S -0.18512 0.00000 0.00000 0.00000 -0.09966 2 2S 0.37987 0.00000 0.00000 0.00000 0.23283 3 2PX 0.00000 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0.26362 85 4XX -0.01234 86 4YY -0.01234 87 4ZZ -0.01234 88 4XY 0.01268 89 4XZ 0.01268 90 4YZ 0.01268 91 11 H 1S 0.53391 92 2S 0.27234 93 3PX 0.00350 94 3PY 0.00442 95 3PZ 0.00442 96 12 H 1S 0.53391 97 2S 0.27234 98 3PX 0.00442 99 3PY 0.00350 100 3PZ 0.00442 101 13 H 1S 0.53391 102 2S 0.27234 103 3PX 0.00442 104 3PY 0.00442 105 3PZ 0.00350 106 14 C 1S 1.99208 107 2S 0.69462 108 2PX 0.71210 109 2PY 0.71210 110 2PZ 0.71210 111 3S 0.58503 112 3PX 0.26362 113 3PY 0.26362 114 3PZ 0.26362 115 4XX -0.01234 116 4YY -0.01234 117 4ZZ -0.01234 118 4XY 0.01268 119 4XZ 0.01268 120 4YZ 0.01268 121 15 H 1S 0.53391 122 2S 0.27234 123 3PX 0.00442 124 3PY 0.00350 125 3PZ 0.00442 126 16 H 1S 0.53391 127 2S 0.27234 128 3PX 0.00442 129 3PY 0.00442 130 3PZ 0.00350 131 17 H 1S 0.53391 132 2S 0.27234 133 3PX 0.00350 134 3PY 0.00442 135 3PZ 0.00442 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.723063 0.253277 -0.029898 -0.029898 -0.029898 0.253277 2 C 0.253277 4.926718 0.394206 0.394206 0.394206 -0.051610 3 H -0.029898 0.394206 0.498117 -0.023459 -0.023459 -0.003626 4 H -0.029898 0.394206 -0.023459 0.498117 -0.023459 0.004622 5 H -0.029898 0.394206 -0.023459 -0.023459 0.498117 -0.003626 6 C 0.253277 -0.051610 -0.003626 0.004622 -0.003626 4.926718 7 H -0.029898 -0.003626 -0.000496 0.000028 0.003419 0.394206 8 H -0.029898 0.004622 0.000028 -0.000246 0.000028 0.394206 9 H -0.029898 -0.003626 0.003419 0.000028 -0.000496 0.394206 10 C 0.253277 -0.051610 -0.003626 -0.003626 0.004622 -0.051610 11 H -0.029898 0.004622 0.000028 0.000028 -0.000246 -0.003626 12 H -0.029898 -0.003626 -0.000496 0.003419 0.000028 0.004622 13 H -0.029898 -0.003626 0.003419 -0.000496 0.000028 -0.003626 14 C 0.253277 -0.051610 0.004622 -0.003626 -0.003626 -0.051610 15 H -0.029898 0.004622 -0.000246 0.000028 0.000028 -0.003626 16 H -0.029898 -0.003626 0.000028 -0.000496 0.003419 -0.003626 17 H -0.029898 -0.003626 0.000028 0.003419 -0.000496 0.004622 7 8 9 10 11 12 1 N -0.029898 -0.029898 -0.029898 0.253277 -0.029898 -0.029898 2 C -0.003626 0.004622 -0.003626 -0.051610 0.004622 -0.003626 3 H -0.000496 0.000028 0.003419 -0.003626 0.000028 -0.000496 4 H 0.000028 -0.000246 0.000028 -0.003626 0.000028 0.003419 5 H 0.003419 0.000028 -0.000496 0.004622 -0.000246 0.000028 6 C 0.394206 0.394206 0.394206 -0.051610 -0.003626 0.004622 7 H 0.498117 -0.023459 -0.023459 0.004622 0.000028 -0.000246 8 H -0.023459 0.498117 -0.023459 -0.003626 0.003419 0.000028 9 H -0.023459 -0.023459 0.498117 -0.003626 -0.000496 0.000028 10 C 0.004622 -0.003626 -0.003626 4.926718 0.394206 0.394206 11 H 0.000028 0.003419 -0.000496 0.394206 0.498117 -0.023459 12 H -0.000246 0.000028 0.000028 0.394206 -0.023459 0.498117 13 H 0.000028 -0.000496 0.003419 0.394206 -0.023459 -0.023459 14 C -0.003626 -0.003626 0.004622 -0.051610 -0.003626 -0.003626 15 H -0.000496 0.003419 0.000028 -0.003626 0.003419 -0.000496 16 H 0.003419 -0.000496 0.000028 0.004622 0.000028 0.000028 17 H 0.000028 0.000028 -0.000246 -0.003626 -0.000496 0.003419 13 14 15 16 17 1 N -0.029898 0.253277 -0.029898 -0.029898 -0.029898 2 C -0.003626 -0.051610 0.004622 -0.003626 -0.003626 3 H 0.003419 0.004622 -0.000246 0.000028 0.000028 4 H -0.000496 -0.003626 0.000028 -0.000496 0.003419 5 H 0.000028 -0.003626 0.000028 0.003419 -0.000496 6 C -0.003626 -0.051610 -0.003626 -0.003626 0.004622 7 H 0.000028 -0.003626 -0.000496 0.003419 0.000028 8 H -0.000496 -0.003626 0.003419 -0.000496 0.000028 9 H 0.003419 0.004622 0.000028 0.000028 -0.000246 10 C 0.394206 -0.051610 -0.003626 0.004622 -0.003626 11 H -0.023459 -0.003626 0.003419 0.000028 -0.000496 12 H -0.023459 -0.003626 -0.000496 0.000028 0.003419 13 H 0.498117 0.004622 0.000028 -0.000246 0.000028 14 C 0.004622 4.926718 0.394206 0.394206 0.394206 15 H 0.000028 0.394206 0.498117 -0.023459 -0.023459 16 H -0.000246 0.394206 -0.023459 0.498117 -0.023459 17 H 0.000028 0.394206 -0.023459 -0.023459 0.498117 Mulliken charges: 1 1 N -0.377397 2 C -0.199891 3 H 0.181413 4 H 0.181413 5 H 0.181413 6 C -0.199891 7 H 0.181413 8 H 0.181413 9 H 0.181413 10 C -0.199891 11 H 0.181413 12 H 0.181413 13 H 0.181413 14 C -0.199891 15 H 0.181413 16 H 0.181413 17 H 0.181413 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.377397 2 C 0.344349 6 C 0.344349 10 C 0.344349 14 C 0.344349 Electronic spatial extent (au): = 429.7056 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= -25.9620 YY= -25.9620 ZZ= -25.9620 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= 1.0496 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -173.0399 YYYY= -173.0399 ZZZZ= -173.0399 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -51.7780 XXZZ= -51.7780 YYZZ= -51.7780 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.181374586879D+02 E-N=-9.219251978500D+02 KE= 2.126139028631D+02 Symmetry A KE= 8.630347954443D+01 Symmetry B1 KE= 4.210347443957D+01 Symmetry B2 KE= 4.210347443957D+01 Symmetry B3 KE= 4.210347443957D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.650219 21.957783 2 (T2)--O -10.408231 15.882124 3 (T2)--O -10.408231 15.882124 4 (T2)--O -10.408231 15.882124 5 (A1)--O -10.408213 15.878231 6 (A1)--O -1.224891 1.805986 7 (T2)--O -0.941230 1.451208 8 (T2)--O -0.941230 1.451208 9 (T2)--O -0.941230 1.451208 10 (A1)--O -0.815628 1.468277 11 (T2)--O -0.713958 1.239419 12 (T2)--O -0.713958 1.239419 13 (T2)--O -0.713958 1.239419 14 (E)--O -0.630751 1.020732 15 (E)--O -0.630751 1.020732 16 (T2)--O -0.586978 1.331594 17 (T2)--O -0.586978 1.331594 18 (T2)--O -0.586978 1.331594 19 (T1)--O -0.583974 1.147392 20 (T1)--O -0.583974 1.147392 21 (T1)--O -0.583974 1.147392 22 (A1)--V -0.127838 1.028539 23 (T2)--V -0.061003 1.130887 24 (T2)--V -0.061003 1.130887 25 (T2)--V -0.061003 1.130887 26 (A1)--V -0.053721 1.861480 27 (T2)--V -0.018256 1.385570 28 (T2)--V -0.018256 1.385570 29 (T2)--V -0.018256 1.385570 30 (E)--V -0.007723 0.927109 31 (E)--V -0.007723 0.927109 32 (T2)--V 0.005077 1.304952 33 (T2)--V 0.005077 1.304952 34 (T2)--V 0.005077 1.304952 35 (T1)--V 0.046535 1.073045 36 (T1)--V 0.046535 1.073045 37 (T1)--V 0.046535 1.073045 38 (E)--V 0.293011 1.592936 39 (E)--V 0.293011 1.592936 40 (T2)--V 0.295504 1.929117 41 (T2)--V 0.295504 1.929117 42 (T2)--V 0.295504 1.929117 43 (A1)--V 0.393335 2.755884 44 (T2)--V 0.449038 1.760605 45 (T2)--V 0.449038 1.760605 46 (T2)--V 0.449038 1.760605 47 (T2)--V 0.558830 2.766717 48 (T2)--V 0.558830 2.766717 49 (T2)--V 0.558830 2.766717 50 (T1)--V 0.624509 2.162440 51 (T1)--V 0.624509 2.162440 52 (T1)--V 0.624509 2.162440 53 (T1)--V 0.683829 2.068163 54 (T1)--V 0.683829 2.068163 55 (T1)--V 0.683829 2.068163 56 (A1)--V 0.712054 2.511522 57 (T2)--V 0.733047 2.547426 58 (T2)--V 0.733047 2.547426 59 (T2)--V 0.733047 2.547426 60 (A1)--V 0.738807 2.053940 61 (E)--V 0.740249 2.398586 62 (E)--V 0.740249 2.398586 63 (T2)--V 0.793682 2.564227 64 (T2)--V 0.793682 2.564227 65 (T2)--V 0.793682 2.564227 66 (E)--V 1.032411 2.407487 67 (E)--V 1.032411 2.407487 68 (T2)--V 1.304513 2.512688 69 (T2)--V 1.304513 2.512688 70 (T2)--V 1.304513 2.512688 71 (T1)--V 1.312062 2.579503 72 (T1)--V 1.312062 2.579503 73 (T1)--V 1.312062 2.579503 74 (A1)--V 1.612454 3.235336 75 (E)--V 1.643952 2.975720 76 (E)--V 1.643952 2.975720 77 (T2)--V 1.649480 3.035165 78 (T2)--V 1.649480 3.035165 79 (T2)--V 1.649480 3.035165 80 (T2)--V 1.721861 3.506057 81 (T2)--V 1.721861 3.506057 82 (T2)--V 1.721861 3.506057 83 (T1)--V 1.831900 2.891814 84 (T1)--V 1.831900 2.891814 85 (T1)--V 1.831900 2.891814 86 (A2)--V 1.844458 2.851871 87 (T2)--V 1.911421 3.312079 88 (T2)--V 1.911421 3.312079 89 (T2)--V 1.911421 3.312079 90 (A1)--V 1.921416 3.847774 91 (T1)--V 1.943819 3.254273 92 (T1)--V 1.943819 3.254273 93 (T1)--V 1.943819 3.254273 94 (E)--V 1.960890 3.174246 95 (E)--V 1.960890 3.174246 96 (T2)--V 2.104616 3.534262 97 (T2)--V 2.104616 3.534262 98 (T2)--V 2.104616 3.534262 99 (T1)--V 2.237959 3.388745 100 (T1)--V 2.237959 3.388745 101 (T1)--V 2.237959 3.388745 102 (E)--V 2.445418 3.744162 103 (E)--V 2.445418 3.744162 104 (T2)--V 2.458692 3.714433 105 (T2)--V 2.458692 3.714433 106 (T2)--V 2.458692 3.714433 107 (T2)--V 2.515660 3.765497 108 (T2)--V 2.515660 3.765497 109 (T2)--V 2.515660 3.765497 110 (A1)--V 2.519995 3.645053 111 (T1)--V 2.705544 3.840541 112 (T1)--V 2.705544 3.840541 113 (T1)--V 2.705544 3.840541 114 (E)--V 2.774120 4.120914 115 (E)--V 2.774120 4.120914 116 (T2)--V 2.824242 4.312275 117 (T2)--V 2.824242 4.312275 118 (T2)--V 2.824242 4.312275 119 (A1)--V 3.020670 4.973123 120 (T2)--V 3.087366 5.074287 121 (T2)--V 3.087366 5.074287 122 (T2)--V 3.087366 5.074287 123 (T1)--V 3.241309 5.175901 124 (T1)--V 3.241309 5.175901 125 (T1)--V 3.241309 5.175901 126 (T2)--V 3.275905 5.231415 127 (T2)--V 3.275905 5.231415 128 (T2)--V 3.275905 5.231415 129 (E)--V 3.386481 5.272059 130 (E)--V 3.386481 5.272059 131 (A1)--V 4.026933 10.762961 132 (A1)--V 4.341271 10.085864 133 (T2)--V 4.346738 10.142438 134 (T2)--V 4.346738 10.142438 135 (T2)--V 4.346738 10.142438 Total kinetic energy from orbitals= 2.126139028631D+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: NMe4 opt and freq 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 -14.47042 2 N 1 S Val( 2S) 1.21932 -0.80678 3 N 1 S Ryd( 3S) 0.00043 1.60303 4 N 1 S Ryd( 4S) 0.00000 3.89522 5 N 1 px Val( 2p) 1.35183 -0.50754 6 N 1 px Ryd( 3p) 0.00030 0.76807 7 N 1 py Val( 2p) 1.35183 -0.50754 8 N 1 py Ryd( 3p) 0.00030 0.76807 9 N 1 pz Val( 2p) 1.35183 -0.50754 10 N 1 pz Ryd( 3p) 0.00030 0.76807 11 N 1 dxy Ryd( 3d) 0.00106 2.19493 12 N 1 dxz Ryd( 3d) 0.00106 2.19493 13 N 1 dyz Ryd( 3d) 0.00106 2.19493 14 N 1 dx2y2 Ryd( 3d) 0.00080 1.74545 15 N 1 dz2 Ryd( 3d) 0.00080 1.74545 16 C 2 S Cor( 1S) 1.99945 -10.27835 17 C 2 S Val( 2S) 1.09037 -0.45535 18 C 2 S Ryd( 3S) 0.00136 1.11817 19 C 2 S Ryd( 4S) 0.00002 4.15504 20 C 2 px Val( 2p) 1.12469 -0.28452 21 C 2 px Ryd( 3p) 0.00342 0.48146 22 C 2 py Val( 2p) 1.12469 -0.28452 23 C 2 py Ryd( 3p) 0.00342 0.48146 24 C 2 pz Val( 2p) 1.12469 -0.28452 25 C 2 pz Ryd( 3p) 0.00342 0.48146 26 C 2 dxy Ryd( 3d) 0.00115 2.29992 27 C 2 dxz Ryd( 3d) 0.00115 2.29992 28 C 2 dyz Ryd( 3d) 0.00115 2.29992 29 C 2 dx2y2 Ryd( 3d) 0.00019 1.88673 30 C 2 dz2 Ryd( 3d) 0.00019 1.88673 31 H 3 S Val( 1S) 0.73250 -0.07932 32 H 3 S Ryd( 2S) 0.00053 0.46682 33 H 3 px Ryd( 2p) 0.00019 2.40534 34 H 3 py Ryd( 2p) 0.00011 2.37539 35 H 3 pz Ryd( 2p) 0.00019 2.40534 36 H 4 S Val( 1S) 0.73250 -0.07932 37 H 4 S Ryd( 2S) 0.00053 0.46682 38 H 4 px Ryd( 2p) 0.00019 2.40534 39 H 4 py Ryd( 2p) 0.00019 2.40534 40 H 4 pz Ryd( 2p) 0.00011 2.37539 41 H 5 S Val( 1S) 0.73250 -0.07932 42 H 5 S Ryd( 2S) 0.00053 0.46682 43 H 5 px Ryd( 2p) 0.00011 2.37539 44 H 5 py Ryd( 2p) 0.00019 2.40534 45 H 5 pz Ryd( 2p) 0.00019 2.40534 46 C 6 S Cor( 1S) 1.99945 -10.27835 47 C 6 S Val( 2S) 1.09037 -0.45535 48 C 6 S Ryd( 3S) 0.00136 1.11817 49 C 6 S Ryd( 4S) 0.00002 4.15504 50 C 6 px Val( 2p) 1.12469 -0.28452 51 C 6 px Ryd( 3p) 0.00342 0.48146 52 C 6 py Val( 2p) 1.12469 -0.28452 53 C 6 py Ryd( 3p) 0.00342 0.48146 54 C 6 pz Val( 2p) 1.12469 -0.28452 55 C 6 pz Ryd( 3p) 0.00342 0.48146 56 C 6 dxy Ryd( 3d) 0.00115 2.29992 57 C 6 dxz Ryd( 3d) 0.00115 2.29992 58 C 6 dyz Ryd( 3d) 0.00115 2.29992 59 C 6 dx2y2 Ryd( 3d) 0.00019 1.88673 60 C 6 dz2 Ryd( 3d) 0.00019 1.88673 61 H 7 S Val( 1S) 0.73250 -0.07932 62 H 7 S Ryd( 2S) 0.00053 0.46682 63 H 7 px Ryd( 2p) 0.00019 2.40534 64 H 7 py Ryd( 2p) 0.00011 2.37539 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 0.46682 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 2.37539 71 H 9 S Val( 1S) 0.73250 -0.07932 72 H 9 S Ryd( 2S) 0.00053 0.46682 73 H 9 px Ryd( 2p) 0.00011 2.37539 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 -10.27835 77 C 10 S Val( 2S) 1.09037 -0.45535 78 C 10 S Ryd( 3S) 0.00136 1.11817 79 C 10 S Ryd( 4S) 0.00002 4.15504 80 C 10 px Val( 2p) 1.12469 -0.28452 81 C 10 px Ryd( 3p) 0.00342 0.48146 82 C 10 py Val( 2p) 1.12469 -0.28452 83 C 10 py Ryd( 3p) 0.00342 0.48146 84 C 10 pz Val( 2p) 1.12469 -0.28452 85 C 10 pz Ryd( 3p) 0.00342 0.48146 86 C 10 dxy Ryd( 3d) 0.00115 2.29992 87 C 10 dxz Ryd( 3d) 0.00115 2.29992 88 C 10 dyz Ryd( 3d) 0.00115 2.29992 89 C 10 dx2y2 Ryd( 3d) 0.00019 1.88673 90 C 10 dz2 Ryd( 3d) 0.00019 1.88673 91 H 11 S Val( 1S) 0.73250 -0.07932 92 H 11 S Ryd( 2S) 0.00053 0.46682 93 H 11 px Ryd( 2p) 0.00011 2.37539 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 0.46682 98 H 12 px Ryd( 2p) 0.00019 2.40534 99 H 12 py Ryd( 2p) 0.00011 2.37539 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 0.46682 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 2.37539 106 C 14 S Cor( 1S) 1.99945 -10.27835 107 C 14 S Val( 2S) 1.09037 -0.45535 108 C 14 S Ryd( 3S) 0.00136 1.11817 109 C 14 S Ryd( 4S) 0.00002 4.15504 110 C 14 px Val( 2p) 1.12469 -0.28452 111 C 14 px Ryd( 3p) 0.00342 0.48146 112 C 14 py Val( 2p) 1.12469 -0.28452 113 C 14 py Ryd( 3p) 0.00342 0.48146 114 C 14 pz Val( 2p) 1.12469 -0.28452 115 C 14 pz Ryd( 3p) 0.00342 0.48146 116 C 14 dxy Ryd( 3d) 0.00115 2.29992 117 C 14 dxz Ryd( 3d) 0.00115 2.29992 118 C 14 dyz Ryd( 3d) 0.00115 2.29992 119 C 14 dx2y2 Ryd( 3d) 0.00019 1.88673 120 C 14 dz2 Ryd( 3d) 0.00019 1.88673 121 H 15 S Val( 1S) 0.73250 -0.07932 122 H 15 S Ryd( 2S) 0.00053 0.46682 123 H 15 px Ryd( 2p) 0.00019 2.40534 124 H 15 py Ryd( 2p) 0.00011 2.37539 125 H 15 pz Ryd( 2p) 0.00019 2.40534 126 H 16 S Val( 1S) 0.73250 -0.07932 127 H 16 S Ryd( 2S) 0.00053 0.46682 128 H 16 px Ryd( 2p) 0.00019 2.40534 129 H 16 py Ryd( 2p) 0.00019 2.40534 130 H 16 pz Ryd( 2p) 0.00011 2.37539 131 H 17 S Val( 1S) 0.73250 -0.07932 132 H 17 S Ryd( 2S) 0.00053 0.46682 133 H 17 px Ryd( 2p) 0.00011 2.37539 134 H 17 py Ryd( 2p) 0.00019 2.40534 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 -0.28037 1.99947 5.27480 0.00610 7.28037 C 2 -0.47934 1.99945 4.46444 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 4.46444 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 4.46444 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 4.46444 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 31.92254 0.08018 42.00000 Natural Population -------------------------------------------------------- Core 9.99728 ( 99.9728% of 10) Valence 31.92254 ( 99.7579% of 32) Natural Minimal Basis 41.91982 ( 99.8091% of 42) Natural Rydberg Basis 0.08018 ( 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 41.80930 0.19070 5 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99726 ( 99.973% of 10) Valence Lewis 31.81204 ( 99.413% of 32) ================== ============================ Total Lewis 41.80930 ( 99.546% of 42) ----------------------------------------------------- Valence non-Lewis 0.14403 ( 0.343% of 42) Rydberg non-Lewis 0.04667 ( 0.111% of 42) ================== ============================ Total non-Lewis 0.19070 ( 0.454% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98194) 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( 21.61%)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. (1.98194) 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( 21.61%)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. (1.98194) 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( 21.61%)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. (1.98194) 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( 21.61%)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 -0.5121 0.0259 0.4874 0.0070 -0.0139 0.0103 -0.0139 -0.0036 -0.0021 ( 36.65%) 0.6054* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0147 0.0093 -0.0147 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 0.4874 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 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0147 -0.0147 0.0093 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 -0.5121 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 5 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0093 -0.0147 -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 0.5121 -0.0259 0.4874 0.0070 -0.0139 -0.0103 -0.0139 0.0036 0.0021 ( 36.65%) 0.6054* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0147 -0.0093 -0.0147 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 0.4874 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 16 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0147 0.0147 0.0093 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 0.5121 -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 17 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0093 -0.0147 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 -0.0619 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 -0.0619 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 -0.0619 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 0.0618 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 0.0618 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 0.0618 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( 89.51%)d 0.12( 10.49%) 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( 89.51%)d 0.12( 10.49%) 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%)d42.36( 93.09%) 37. (0.00002) RY*( 6) C 2 s( 2.35%)p 1.95( 4.59%)d39.62( 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%)d25.27( 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 -0.0117 0.0379 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 0.0379 0.0379 -0.0117 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 -0.0117 0.0379 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( 89.51%)d 0.12( 10.49%) 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( 89.51%)d 0.12( 10.49%) 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%)d42.36( 93.09%) 59. (0.00002) RY*( 6) C 6 s( 2.35%)p 1.95( 4.59%)d39.62( 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%)d25.27( 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( 89.51%)d 0.12( 10.49%) 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( 89.51%)d 0.12( 10.49%) 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%)d42.36( 93.09%) 81. (0.00002) RY*( 6) C 10 s( 2.35%)p 1.95( 4.59%)d39.62( 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%)d25.27( 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( 89.51%)d 0.12( 10.49%) 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( 89.51%)d 0.12( 10.49%) 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%)d42.36( 93.09%) 103. (0.00002) RY*( 6) C 14 s( 2.35%)p 1.95( 4.59%)d39.62( 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%)d25.27( 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 -0.0117 -0.0379 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 -0.0379 0.0379 0.0117 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 0.0117 0.0379 -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. (0.01992) 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( 21.61%)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. (0.01992) 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( 21.61%)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. (0.01992) 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( 21.61%)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. (0.01992) 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( 21.61%)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 0.5121 -0.0259 -0.4874 -0.0070 0.0139 -0.0103 0.0139 0.0036 0.0021 ( 63.35%) -0.7959* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0147 -0.0093 0.0147 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 -0.4874 -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 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0147 0.0147 -0.0093 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 0.5121 -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 5 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0093 0.0147 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 -0.5121 0.0259 -0.4874 -0.0070 0.0139 0.0103 0.0139 -0.0036 -0.0021 ( 63.35%) -0.7959* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0147 0.0093 0.0147 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 -0.4874 -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 16 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0147 -0.0147 -0.0093 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 -0.5121 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 17 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0093 0.0147 -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 1.09 1.64 0.038 1. BD ( 1) N 1 - C 2 / 98. RY*( 1) C 14 1.05 1.64 0.037 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 /130. BD*( 1) C 10 - H 11 1.28 1.24 0.036 1. BD ( 1) N 1 - C 2 /133. BD*( 1) C 14 - H 15 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 1.05 1.64 0.037 2. BD ( 1) N 1 - C 6 / 98. RY*( 1) C 14 1.09 1.64 0.038 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 /125. BD*( 1) C 2 - H 4 1.28 1.24 0.036 2. BD ( 1) N 1 - C 6 /131. BD*( 1) C 10 - H 12 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 1.09 1.64 0.038 3. BD ( 1) N 1 - C 10 / 54. RY*( 1) C 6 1.05 1.64 0.037 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 /127. BD*( 1) C 6 - H 7 1.28 1.24 0.036 3. BD ( 1) N 1 - C 10 /134. BD*( 1) C 14 - H 16 1.28 1.24 0.036 4. BD ( 1) N 1 - C 14 / 32. RY*( 1) C 2 1.05 1.64 0.037 4. BD ( 1) N 1 - C 14 / 54. RY*( 1) C 6 1.09 1.64 0.038 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 /124. BD*( 1) C 2 - H 3 1.28 1.24 0.036 4. BD ( 1) N 1 - C 14 /129. BD*( 1) C 6 - H 9 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 /123. BD*( 1) N 1 - C 14 3.00 0.82 0.044 6. BD ( 1) C 2 - H 4 /121. BD*( 1) N 1 - C 6 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 /122. BD*( 1) N 1 - C 10 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 /123. BD*( 1) N 1 - C 14 3.00 0.82 0.044 11. BD ( 1) C 10 - H 11 /120. BD*( 1) N 1 - C 2 3.00 0.82 0.044 12. BD ( 1) C 10 - H 12 /121. BD*( 1) N 1 - C 6 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 /120. BD*( 1) N 1 - C 2 3.00 0.82 0.044 15. BD ( 1) C 14 - H 16 /122. BD*( 1) N 1 - C 10 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 1.98194 -0.93542 55(v),128(v),130(v),133(v) 121(g),122(g),123(g),76(v) 98(v) 2. BD ( 1) N 1 - C 6 1.98194 -0.93542 33(v),125(v),131(v),135(v) 120(g),122(g),123(g),98(v) 76(v) 3. BD ( 1) N 1 - C 10 1.98194 -0.93542 99(v),126(v),127(v),134(v) 120(g),121(g),123(g),32(v) 54(v) 4. BD ( 1) N 1 - C 14 1.98194 -0.93542 77(v),124(v),129(v),132(v) 120(g),121(g),122(g),54(v) 32(v) 5. BD ( 1) C 2 - H 3 1.99036 -0.71879 123(v) 6. BD ( 1) C 2 - H 4 1.99036 -0.71879 121(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 122(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 123(v) 11. BD ( 1) C 10 - H 11 1.99036 -0.71879 120(v) 12. BD ( 1) C 10 - H 12 1.99036 -0.71879 121(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 120(v) 15. BD ( 1) C 14 - H 16 1.99036 -0.71879 122(v) 16. BD ( 1) C 14 - H 17 1.99036 -0.71879 121(v) 17. CR ( 1) N 1 1.99947 -14.47059 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 1.74545 23. RY*( 2) N 1 0.00080 1.74545 24. RY*( 3) N 1 0.00061 2.20390 25. RY*( 4) N 1 0.00061 2.20390 26. RY*( 5) N 1 0.00061 2.20390 27. RY*( 6) N 1 0.00043 1.60283 28. RY*( 7) N 1 0.00030 0.75673 29. RY*( 8) N 1 0.00030 0.75673 30. RY*( 9) N 1 0.00030 0.75673 31. RY*( 10) N 1 0.00000 3.89519 32. RY*( 1) C 2 0.00333 0.70723 33. RY*( 2) C 2 0.00333 0.70723 34. RY*( 3) C 2 0.00151 0.92497 35. RY*( 4) C 2 0.00029 0.86172 36. RY*( 5) C 2 0.00002 2.19289 37. RY*( 6) C 2 0.00002 2.19123 38. RY*( 7) C 2 0.00002 2.19153 39. RY*( 8) C 2 0.00001 1.85965 40. RY*( 9) C 2 0.00001 1.85964 41. RY*( 10) C 2 0.00000 3.86040 42. RY*( 1) H 3 0.00054 0.46176 43. RY*( 2) H 3 0.00006 2.19121 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 2.19121 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 2.19121 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 0.70723 55. RY*( 2) C 6 0.00333 0.70723 56. RY*( 3) C 6 0.00151 0.92497 57. RY*( 4) C 6 0.00029 0.86172 58. RY*( 5) C 6 0.00002 2.19289 59. RY*( 6) C 6 0.00002 2.19123 60. RY*( 7) C 6 0.00002 2.19153 61. RY*( 8) C 6 0.00001 1.85965 62. RY*( 9) C 6 0.00001 1.85964 63. RY*( 10) C 6 0.00000 3.86040 64. RY*( 1) H 7 0.00054 0.46176 65. RY*( 2) H 7 0.00006 2.19121 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 2.19121 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 2.19121 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 0.70723 77. RY*( 2) C 10 0.00333 0.70723 78. RY*( 3) C 10 0.00151 0.92497 79. RY*( 4) C 10 0.00029 0.86172 80. RY*( 5) C 10 0.00002 2.19289 81. RY*( 6) C 10 0.00002 2.19123 82. RY*( 7) C 10 0.00002 2.19153 83. RY*( 8) C 10 0.00001 1.85965 84. RY*( 9) C 10 0.00001 1.85964 85. RY*( 10) C 10 0.00000 3.86040 86. RY*( 1) H 11 0.00054 0.46176 87. RY*( 2) H 11 0.00006 2.19121 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 2.19121 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 2.19121 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 0.70723 99. RY*( 2) C 14 0.00333 0.70723 100. RY*( 3) C 14 0.00151 0.92497 101. RY*( 4) C 14 0.00029 0.86172 102. RY*( 5) C 14 0.00002 2.19289 103. RY*( 6) C 14 0.00002 2.19123 104. RY*( 7) C 14 0.00002 2.19153 105. RY*( 8) C 14 0.00001 1.85965 106. RY*( 9) C 14 0.00001 1.85964 107. RY*( 10) C 14 0.00000 3.86040 108. RY*( 1) H 15 0.00054 0.46176 109. RY*( 2) H 15 0.00006 2.19121 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 2.19121 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 2.19121 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 0.01992 0.09650 121. BD*( 1) N 1 - C 6 0.01992 0.09650 122. BD*( 1) N 1 - C 10 0.01992 0.09650 123. BD*( 1) N 1 - C 14 0.01992 0.09650 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 41.80930 ( 99.5460%) Valence non-Lewis 0.14403 ( 0.3429%) Rydberg non-Lewis 0.04667 ( 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 0.003391591 0.004797314 -0.008306628 3 1 -0.004962015 -0.007015737 -0.011924055 4 1 -0.004961896 0.013834414 0.000117549 5 1 0.014697188 -0.000067005 0.000115875 6 6 0.003391333 -0.009592500 -0.000001263 7 1 0.014697191 0.000133458 0.000000174 8 1 -0.004962266 -0.006818533 0.012037806 9 1 -0.004962011 -0.006815273 -0.012039757 10 6 -0.010174340 0.000000120 -0.000000108 11 1 -0.004773284 -0.006952167 0.012037790 12 1 -0.004772910 0.013901244 0.000001832 13 1 -0.004773028 -0.006948907 -0.012039773 14 6 0.003391415 0.004795065 0.008307999 15 1 -0.004962267 -0.007018965 0.011922050 16 1 0.014697190 -0.000066974 -0.000115582 17 1 -0.004961893 0.013834446 -0.000113908 ------------------------------------------------------------------- Cartesian Forces: Max 0.014697191 RMS 0.007677790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024493562 RMS 0.007802646 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 0.05172 Eigenvalues --- 0.05172 0.05172 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 0.35740 Eigenvalues --- 0.35740 0.35740 0.35740 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=-1.32016603D-02 EMin= 7.65814482D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03581097 RMS(Int)= 0.00000798 Iteration 2 RMS(Cart)= 0.00001163 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 ClnCor: largest displacement from symmetrization is 1.54D-08 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77790 0.02449 0.00000 0.06609 0.06609 2.84399 R2 2.77790 0.02449 0.00000 0.06609 0.06609 2.84399 R3 2.77790 0.02449 0.00000 0.06609 0.06609 2.84399 R4 2.77790 0.02449 0.00000 0.06609 0.06609 2.84399 R5 2.02201 0.01470 0.00000 0.03812 0.03812 2.06013 R6 2.02201 0.01470 0.00000 0.03812 0.03812 2.06013 R7 2.02201 0.01470 0.00000 0.03812 0.03812 2.06013 R8 2.02201 0.01470 0.00000 0.03812 0.03812 2.06013 R9 2.02201 0.01470 0.00000 0.03812 0.03812 2.06013 R10 2.02201 0.01470 0.00000 0.03812 0.03812 2.06013 R11 2.02201 0.01470 0.00000 0.03812 0.03812 2.06013 R12 2.02201 0.01470 0.00000 0.03812 0.03812 2.06013 R13 2.02201 0.01470 0.00000 0.03812 0.03812 2.06013 R14 2.02201 0.01470 0.00000 0.03812 0.03812 2.06013 R15 2.02201 0.01470 0.00000 0.03812 0.03812 2.06013 R16 2.02201 0.01470 0.00000 0.03812 0.03812 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 -0.00014 0.00000 -0.00078 -0.00078 1.90985 A8 1.91063 -0.00014 0.00000 -0.00078 -0.00078 1.90985 A9 1.91063 -0.00014 0.00000 -0.00078 -0.00078 1.90985 A10 1.91063 0.00014 0.00000 0.00078 0.00078 1.91141 A11 1.91063 0.00014 0.00000 0.00078 0.00078 1.91141 A12 1.91063 0.00014 0.00000 0.00078 0.00078 1.91141 A13 1.91063 -0.00014 0.00000 -0.00078 -0.00078 1.90985 A14 1.91063 -0.00014 0.00000 -0.00078 -0.00078 1.90985 A15 1.91063 -0.00014 0.00000 -0.00078 -0.00078 1.90985 A16 1.91063 0.00014 0.00000 0.00078 0.00078 1.91141 A17 1.91063 0.00014 0.00000 0.00078 0.00078 1.91141 A18 1.91063 0.00014 0.00000 0.00078 0.00078 1.91141 A19 1.91063 -0.00014 0.00000 -0.00078 -0.00078 1.90985 A20 1.91063 -0.00014 0.00000 -0.00078 -0.00078 1.90985 A21 1.91063 -0.00014 0.00000 -0.00078 -0.00078 1.90985 A22 1.91063 0.00014 0.00000 0.00078 0.00078 1.91141 A23 1.91063 0.00014 0.00000 0.00078 0.00078 1.91141 A24 1.91063 0.00014 0.00000 0.00078 0.00078 1.91141 A25 1.91063 -0.00014 0.00000 -0.00078 -0.00078 1.90985 A26 1.91063 -0.00014 0.00000 -0.00078 -0.00078 1.90985 A27 1.91063 -0.00014 0.00000 -0.00078 -0.00078 1.90985 A28 1.91063 0.00014 0.00000 0.00078 0.00078 1.91141 A29 1.91063 0.00014 0.00000 0.00078 0.00078 1.91141 A30 1.91063 0.00014 0.00000 0.00078 0.00078 1.91141 D1 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D15 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D16 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D17 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D21 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D22 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D29 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 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 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D35 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D36 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.024494 0.000450 NO RMS Force 0.007803 0.000300 NO Maximum Displacement 0.084165 0.001800 NO RMS Displacement 0.035803 0.001200 NO Predicted change in Energy=-6.831388D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.633333 1.400000 0.000000 2 6 0 -1.131654 2.109612 -1.228705 3 1 0 -1.495443 1.595256 -2.118411 4 1 0 -1.495434 3.137300 -1.227833 5 1 0 -0.041480 2.109173 -1.227956 6 6 0 -1.131692 -0.018909 -0.000187 7 1 0 -0.041518 -0.018071 -0.000175 8 1 0 -1.495500 -0.532230 0.890109 9 1 0 -1.495481 -0.531988 -0.890629 10 6 0 -3.138307 1.400018 -0.000016 11 1 0 -3.500912 0.885846 0.890280 12 1 0 -3.500884 2.428132 0.000119 13 1 0 -3.500893 0.886088 -0.890459 14 6 0 -1.131680 2.109279 1.228907 15 1 0 -1.495488 1.594683 2.118466 16 1 0 -0.041506 2.108841 1.228182 17 1 0 -1.495460 3.136968 1.228306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.504974 0.000000 3 H 2.131854 1.090175 0.000000 4 H 2.131854 1.090175 1.780739 0.000000 5 H 2.131854 1.090175 1.780739 1.780739 0.000000 6 C 1.504974 2.457612 2.687883 3.406036 2.687883 7 H 2.131854 2.687883 3.033751 3.684751 2.456138 8 H 2.131854 3.406036 3.684751 4.236877 3.684751 9 H 2.131854 2.687883 2.456138 3.684751 3.033751 10 C 1.504974 2.457612 2.687883 2.687883 3.406036 11 H 2.131854 3.406036 3.684751 3.684751 4.236877 12 H 2.131854 2.687883 3.033751 2.456138 3.684751 13 H 2.131854 2.687883 2.456138 3.033751 3.684751 14 C 1.504974 2.457612 3.406036 2.687883 2.687883 15 H 2.131854 3.406036 4.236877 3.684751 3.684751 16 H 2.131854 2.687883 3.684751 3.033751 2.456138 17 H 2.131854 2.687883 3.684751 2.456138 3.033751 6 7 8 9 10 6 C 0.000000 7 H 1.090175 0.000000 8 H 1.090175 1.780739 0.000000 9 H 1.090175 1.780739 1.780739 0.000000 10 C 2.457612 3.406036 2.687883 2.687883 0.000000 11 H 2.687883 3.684751 2.456138 3.033751 1.090175 12 H 3.406036 4.236877 3.684751 3.684751 1.090175 13 H 2.687883 3.684751 3.033751 2.456138 1.090175 14 C 2.457612 2.687883 2.687883 3.406036 2.457612 15 H 2.687883 3.033751 2.456138 3.684751 2.687883 16 H 2.687883 2.456138 3.033751 3.684751 3.406036 17 H 3.406036 3.684751 3.684751 4.236877 2.687883 11 12 13 14 15 11 H 0.000000 12 H 1.780739 0.000000 13 H 1.780739 1.780739 0.000000 14 C 2.687883 2.687883 3.406036 0.000000 15 H 2.456138 3.033751 3.684751 1.090175 0.000000 16 H 3.684751 3.684751 4.236877 1.090175 1.780739 17 H 3.033751 2.456138 3.684751 1.090175 1.780739 16 17 16 H 0.000000 17 H 1.780739 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 0.868897 0.868897 0.868897 3 1 0 1.497962 0.238790 1.497962 4 1 0 1.497962 1.497962 0.238790 5 1 0 0.238790 1.497962 1.497962 6 6 0 -0.868897 -0.868897 0.868897 7 1 0 -1.497962 -0.238790 1.497962 8 1 0 -1.497962 -1.497962 0.238790 9 1 0 -0.238790 -1.497962 1.497962 10 6 0 0.868897 -0.868897 -0.868897 11 1 0 0.238790 -1.497962 -1.497962 12 1 0 1.497962 -0.238790 -1.497962 13 1 0 1.497962 -1.497962 -0.238790 14 6 0 -0.868897 0.868897 -0.868897 15 1 0 -1.497962 0.238790 -1.497962 16 1 0 -1.497962 1.497962 -0.238790 17 1 0 -0.238790 1.497962 -1.497962 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6313547 4.6313547 4.6313547 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 213.3584206409 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: "\\icnas4.cc.ic.ac.uk\ezp16\Desktop\Y2 Computational Chem lab\Ionic Liquids\EP_NMe4_6-31G_dp_opt_and_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) = -214.181112001 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 0.001601268 0.002264950 -0.003921797 3 1 -0.000660482 -0.000934115 0.000627339 4 1 -0.000660478 -0.000076532 0.001122620 5 1 0.000148116 -0.000648309 0.001122551 6 6 0.001601146 -0.004528894 -0.000000596 7 1 0.000148151 0.001296308 0.000000177 8 1 -0.000660458 0.001010367 0.000495294 9 1 -0.000660448 0.001010501 -0.000495035 10 6 -0.004803597 0.000000057 -0.000000051 11 1 0.001172785 -0.000285964 0.000495138 12 1 0.001172801 0.000571753 0.000000090 13 1 0.001172796 -0.000285830 -0.000495191 14 6 0.001601184 0.002263888 0.003922444 15 1 -0.000660469 -0.000933945 -0.000627606 16 1 0.000148140 -0.000648005 -0.001122723 17 1 -0.000660454 -0.000076228 -0.001122654 ------------------------------------------------------------------- Cartesian Forces: Max 0.004803597 RMS 0.001486716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001337379 RMS 0.000778750 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=-6.83D-03 R= 9.74D-01 TightC=F SS= 1.41D+00 RLast= 1.87D-01 DXNew= 5.0454D-01 5.6068D-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 0.05172 Eigenvalues --- 0.05172 0.05172 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 0.35338 Eigenvalues --- 0.35740 0.35740 0.35740 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.38481 RFO step: Lambda=-2.92309583D-04 EMin= 7.65814482D-03 Quartic linear search produced a step of 0.03677. Iteration 1 RMS(Cart)= 0.00519776 RMS(Int)= 0.00004433 Iteration 2 RMS(Cart)= 0.00004679 RMS(Int)= 0.00002199 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002199 ClnCor: largest displacement from symmetrization is 2.37D-08 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84399 0.00129 0.00243 0.00285 0.00528 2.84927 R2 2.84399 0.00129 0.00243 0.00285 0.00528 2.84927 R3 2.84399 0.00129 0.00243 0.00285 0.00528 2.84927 R4 2.84399 0.00129 0.00243 0.00285 0.00528 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 1.90985 -0.00134 -0.00003 -0.00864 -0.00871 1.90114 A8 1.90985 -0.00134 -0.00003 -0.00864 -0.00871 1.90114 A9 1.90985 -0.00134 -0.00003 -0.00864 -0.00871 1.90114 A10 1.91141 0.00134 0.00003 0.00863 0.00861 1.92003 A11 1.91141 0.00134 0.00003 0.00863 0.00861 1.92003 A12 1.91141 0.00134 0.00003 0.00863 0.00861 1.92003 A13 1.90985 -0.00134 -0.00003 -0.00864 -0.00871 1.90114 A14 1.90985 -0.00134 -0.00003 -0.00864 -0.00871 1.90114 A15 1.90985 -0.00134 -0.00003 -0.00864 -0.00871 1.90114 A16 1.91141 0.00134 0.00003 0.00863 0.00861 1.92003 A17 1.91141 0.00134 0.00003 0.00863 0.00861 1.92003 A18 1.91141 0.00134 0.00003 0.00863 0.00861 1.92003 A19 1.90985 -0.00134 -0.00003 -0.00864 -0.00871 1.90114 A20 1.90985 -0.00134 -0.00003 -0.00864 -0.00871 1.90114 A21 1.90985 -0.00134 -0.00003 -0.00864 -0.00871 1.90114 A22 1.91141 0.00134 0.00003 0.00863 0.00861 1.92003 A23 1.91141 0.00134 0.00003 0.00863 0.00861 1.92003 A24 1.91141 0.00134 0.00003 0.00863 0.00861 1.92003 A25 1.90985 -0.00134 -0.00003 -0.00864 -0.00871 1.90114 A26 1.90985 -0.00134 -0.00003 -0.00864 -0.00871 1.90114 A27 1.90985 -0.00134 -0.00003 -0.00864 -0.00871 1.90114 A28 1.91141 0.00134 0.00003 0.00863 0.00861 1.92003 A29 1.91141 0.00134 0.00003 0.00863 0.00861 1.92003 A30 1.91141 0.00134 0.00003 0.00863 0.00861 1.92003 D1 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D15 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D16 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D17 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D21 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D22 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 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 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.001337 0.000450 NO RMS Force 0.000779 0.000300 NO Maximum Displacement 0.012977 0.001800 NO RMS Displacement 0.005225 0.001200 NO Predicted change in Energy=-1.527965D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.633333 1.400000 0.000000 2 6 0 -1.130722 2.110929 -1.230986 3 1 0 -1.499206 1.589935 -2.115733 4 1 0 -1.499197 3.137641 -1.221885 5 1 0 -0.039904 2.105739 -1.222010 6 6 0 -1.130761 -0.021544 -0.000187 7 1 0 -0.039942 -0.011204 -0.000174 8 1 0 -1.499263 -0.527250 0.893379 9 1 0 -1.499244 -0.527008 -0.893898 10 6 0 -3.141102 1.400018 -0.000016 11 1 0 -3.494963 0.883958 0.893549 12 1 0 -3.494935 2.431907 0.000120 13 1 0 -3.494944 0.884200 -0.893728 14 6 0 -1.130748 2.110596 1.231189 15 1 0 -1.499251 1.589362 2.115788 16 1 0 -0.039930 2.105408 1.222234 17 1 0 -1.499223 3.137310 1.222359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.507768 0.000000 3 H 2.128472 1.090868 0.000000 4 H 2.128472 1.090868 1.787277 0.000000 5 H 2.128472 1.090868 1.787277 1.787277 0.000000 6 C 1.507768 2.462175 2.684800 3.407160 2.684800 7 H 2.128472 2.684800 3.027984 3.679297 2.444244 8 H 2.128472 3.407160 3.679297 4.231521 3.679297 9 H 2.128472 2.684800 2.444244 3.679297 3.027984 10 C 1.507768 2.462175 2.684800 2.684800 3.407160 11 H 2.128472 3.407160 3.679297 3.679297 4.231521 12 H 2.128472 2.684800 3.027984 2.444244 3.679297 13 H 2.128472 2.684800 2.444244 3.027984 3.679297 14 C 1.507768 2.462175 3.407160 2.684800 2.684800 15 H 2.128472 3.407160 4.231521 3.679297 3.679297 16 H 2.128472 2.684800 3.679297 3.027984 2.444244 17 H 2.128472 2.684800 3.679297 2.444244 3.027984 6 7 8 9 10 6 C 0.000000 7 H 1.090868 0.000000 8 H 1.090868 1.787277 0.000000 9 H 1.090868 1.787277 1.787277 0.000000 10 C 2.462175 3.407160 2.684800 2.684800 0.000000 11 H 2.684800 3.679297 2.444244 3.027984 1.090868 12 H 3.407160 4.231521 3.679297 3.679297 1.090868 13 H 2.684800 3.679297 3.027984 2.444244 1.090868 14 C 2.462175 2.684800 2.684800 3.407160 2.462175 15 H 2.684800 3.027984 2.444244 3.679297 2.684800 16 H 2.684800 2.444244 3.027984 3.679297 3.407160 17 H 3.407160 3.679297 3.679297 4.231521 2.684800 11 12 13 14 15 11 H 0.000000 12 H 1.787277 0.000000 13 H 1.787277 1.787277 0.000000 14 C 2.684800 2.684800 3.407160 0.000000 15 H 2.444244 3.027984 3.679297 1.090868 0.000000 16 H 3.679297 3.679297 4.231521 1.090868 1.787277 17 H 3.027984 2.444244 3.679297 1.090868 1.787277 16 17 16 H 0.000000 17 H 1.787277 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 0.232273 1.496069 4 1 0 1.496069 1.496069 0.232273 5 1 0 0.232273 1.496069 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 0.232273 -1.496069 16 1 0 -1.496069 1.496069 -0.232273 17 1 0 -0.232273 1.496069 -1.496069 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6248599 4.6248599 4.6248599 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 213.2120976796 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= 5.44D-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: "\\icnas4.cc.ic.ac.uk\ezp16\Desktop\Y2 Computational Chem lab\Ionic Liquids\EP_NMe4_6-31G_dp_opt_and_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) = -214.181274895 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 0.000464221 0.000656628 -0.001136962 3 1 0.000139753 0.000197588 0.000387786 4 1 0.000139749 -0.000434634 0.000022658 5 1 -0.000456358 -0.000013113 0.000022709 6 6 0.000464186 -0.001312965 -0.000000173 7 1 -0.000456357 0.000026235 -0.000000001 8 1 0.000139761 0.000237035 -0.000365009 9 1 0.000139753 0.000236936 0.000365076 10 6 -0.001392604 0.000000016 -0.000000015 11 1 0.000176855 0.000210805 -0.000365012 12 1 0.000176844 -0.000421517 -0.000000055 13 1 0.000176848 0.000210706 0.000365073 14 6 0.000464197 0.000656320 0.001137150 15 1 0.000139761 0.000197693 -0.000387730 16 1 -0.000456357 -0.000013106 -0.000022722 17 1 0.000139749 -0.000434628 -0.000022773 ------------------------------------------------------------------- Cartesian Forces: Max 0.001392604 RMS 0.000448631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000862057 RMS 0.000258822 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 1.3190D-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 0.05172 Eigenvalues --- 0.05172 0.05172 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 0.34062 Eigenvalues --- 0.35740 0.35740 0.35740 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=-9.53671428D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.06095 -0.06095 Iteration 1 RMS(Cart)= 0.00086623 RMS(Int)= 0.00000151 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000150 ClnCor: largest displacement from symmetrization is 1.47D-08 for atom 8. 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 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D2 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D15 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D16 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D17 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D21 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D22 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 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 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.000862 0.000450 NO RMS Force 0.000259 0.000300 YES Maximum Displacement 0.002998 0.001800 NO RMS Displacement 0.000866 0.001200 YES Predicted change in Energy=-8.532998D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.633333 1.400000 0.000000 2 6 0 -1.130193 2.111678 -1.232282 3 1 0 -1.498817 1.590485 -2.116112 4 1 0 -1.498808 3.137694 -1.222551 5 1 0 -0.039983 2.106123 -1.222675 6 6 0 -1.130232 -0.023040 -0.000187 7 1 0 -0.040021 -0.011973 -0.000174 8 1 0 -1.498874 -0.527853 0.893092 9 1 0 -1.498855 -0.527611 -0.893611 10 6 0 -3.142688 1.400018 -0.000016 11 1 0 -3.495661 0.884124 0.893262 12 1 0 -3.495633 2.431575 0.000120 13 1 0 -3.495642 0.884366 -0.893441 14 6 0 -1.130220 2.111344 1.232485 15 1 0 -1.498862 1.589912 2.116166 16 1 0 -0.040009 2.105792 1.222900 17 1 0 -1.498834 3.137363 1.223024 --------------------------------------------------------------------- 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 1.786703 0.000000 5 H 2.128922 1.090267 1.786703 1.786703 0.000000 6 C 1.509355 2.464767 2.686346 3.408850 2.686346 7 H 2.128922 2.686346 3.028720 3.680036 2.445575 8 H 2.128922 3.408850 3.680036 4.232279 3.680036 9 H 2.128922 2.686346 2.445575 3.680036 3.028720 10 C 1.509355 2.464767 2.686346 2.686346 3.408850 11 H 2.128922 3.408850 3.680036 3.680036 4.232279 12 H 2.128922 2.686346 3.028720 2.445575 3.680036 13 H 2.128922 2.686346 2.445575 3.028720 3.680036 14 C 1.509355 2.464767 3.408850 2.686346 2.686346 15 H 2.128922 3.408850 4.232279 3.680036 3.680036 16 H 2.128922 2.686346 3.680036 3.028720 2.445575 17 H 2.128922 2.686346 3.680036 2.445575 3.028720 6 7 8 9 10 6 C 0.000000 7 H 1.090267 0.000000 8 H 1.090267 1.786703 0.000000 9 H 1.090267 1.786703 1.786703 0.000000 10 C 2.464767 3.408850 2.686346 2.686346 0.000000 11 H 2.686346 3.680036 2.445575 3.028720 1.090267 12 H 3.408850 4.232279 3.680036 3.680036 1.090267 13 H 2.686346 3.680036 3.028720 2.445575 1.090267 14 C 2.464767 2.686346 2.686346 3.408850 2.464767 15 H 2.686346 3.028720 2.445575 3.680036 2.686346 16 H 2.686346 2.445575 3.028720 3.680036 3.408850 17 H 3.408850 3.680036 3.680036 4.232279 2.686346 11 12 13 14 15 11 H 0.000000 12 H 1.786703 0.000000 13 H 1.786703 1.786703 0.000000 14 C 2.686346 2.686346 3.408850 0.000000 15 H 2.445575 3.028720 3.680036 1.090267 0.000000 16 H 3.680036 3.680036 4.232279 1.090267 1.786703 17 H 3.028720 2.445575 3.680036 1.090267 1.786703 16 17 16 H 0.000000 17 H 1.786703 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 0.871427 0.871427 0.871427 3 1 0 1.496336 0.232946 1.496336 4 1 0 1.496336 1.496336 0.232946 5 1 0 0.232946 1.496336 1.496336 6 6 0 -0.871427 -0.871427 0.871427 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 0.871427 -0.871427 -0.871427 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 -0.871427 0.871427 -0.871427 15 1 0 -1.496336 0.232946 -1.496336 16 1 0 -1.496336 1.496336 -0.232946 17 1 0 -0.232946 1.496336 -1.496336 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6177335 4.6177335 4.6177335 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 213.0926729442 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: "\\icnas4.cc.ic.ac.uk\ezp16\Desktop\Y2 Computational Chem lab\Ionic Liquids\EP_NMe4_6-31G_dp_opt_and_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 0.000036078 0.000051031 -0.000088360 3 1 0.000022052 0.000031179 0.000056487 4 1 0.000022052 -0.000064510 0.000001224 5 1 -0.000068171 -0.000000711 0.000001232 6 6 0.000036075 -0.000102039 -0.000000013 7 1 -0.000068171 0.000001424 -0.000000001 8 1 0.000022054 0.000033329 -0.000055246 9 1 0.000022053 0.000033314 0.000055255 10 6 -0.000108228 0.000000001 -0.000000001 11 1 0.000024066 0.000031906 -0.000055246 12 1 0.000024065 -0.000063798 -0.000000008 13 1 0.000024065 0.000031891 0.000055255 14 6 0.000036076 0.000051007 0.000088375 15 1 0.000022054 0.000031195 -0.000056479 16 1 -0.000068171 -0.000000711 -0.000001233 17 1 0.000022052 -0.000064509 -0.000001241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108228 RMS 0.000044862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068153 RMS 0.000027285 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= -9.22D-06 DEPred=-8.53D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 7.88D-03 DXNew= 8.4853D-01 2.3637D-02 Trust test= 1.08D+00 RLast= 7.88D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00766 0.00766 0.00766 0.00766 0.05172 Eigenvalues --- 0.05172 0.05172 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 0.33786 Eigenvalues --- 0.35740 0.35740 0.35740 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37560 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.03556233D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.09510 -0.10040 0.00530 Iteration 1 RMS(Cart)= 0.00006659 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 ClnCor: largest displacement from symmetrization is 1.40D-08 for atom 17. 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 -0.00011 -0.00007 -0.00019 2.06012 R6 2.06031 -0.00007 -0.00011 -0.00007 -0.00019 2.06012 R7 2.06031 -0.00007 -0.00011 -0.00007 -0.00019 2.06012 R8 2.06031 -0.00007 -0.00011 -0.00007 -0.00019 2.06012 R9 2.06031 -0.00007 -0.00011 -0.00007 -0.00019 2.06012 R10 2.06031 -0.00007 -0.00011 -0.00007 -0.00019 2.06012 R11 2.06031 -0.00007 -0.00011 -0.00007 -0.00019 2.06012 R12 2.06031 -0.00007 -0.00011 -0.00007 -0.00019 2.06012 R13 2.06031 -0.00007 -0.00011 -0.00007 -0.00019 2.06012 R14 2.06031 -0.00007 -0.00011 -0.00007 -0.00019 2.06012 R15 2.06031 -0.00007 -0.00011 -0.00007 -0.00019 2.06012 R16 2.06031 -0.00007 -0.00011 -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 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D15 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D16 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D17 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D21 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D22 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 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 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.000151 0.001800 YES RMS Displacement 0.000067 0.001200 YES Predicted change in Energy=-8.886828D-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) 60.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) 180.0 -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) 180.0 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) -60.0 -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) 180.0 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) -60.0 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) 60.0 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) -60.0 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 60.0 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) 180.0 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) 180.0 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -60.0 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 60.0 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 60.0 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 180.0 -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) 180.0 -DE/DX = 0.0 ! ! D29 D(2,1,14,16) -60.0 -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) 60.0 -DE/DX = 0.0 ! ! D35 D(10,1,14,16) 180.0 -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 -1.633333 1.400000 0.000000 2 6 0 -1.130193 2.111678 -1.232282 3 1 0 -1.498817 1.590485 -2.116112 4 1 0 -1.498808 3.137694 -1.222551 5 1 0 -0.039983 2.106123 -1.222675 6 6 0 -1.130232 -0.023040 -0.000187 7 1 0 -0.040021 -0.011973 -0.000174 8 1 0 -1.498874 -0.527853 0.893092 9 1 0 -1.498855 -0.527611 -0.893611 10 6 0 -3.142688 1.400018 -0.000016 11 1 0 -3.495661 0.884124 0.893262 12 1 0 -3.495633 2.431575 0.000120 13 1 0 -3.495642 0.884366 -0.893441 14 6 0 -1.130220 2.111344 1.232485 15 1 0 -1.498862 1.589912 2.116166 16 1 0 -0.040009 2.105792 1.222900 17 1 0 -1.498834 3.137363 1.223024 --------------------------------------------------------------------- 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 1.786703 0.000000 5 H 2.128922 1.090267 1.786703 1.786703 0.000000 6 C 1.509355 2.464767 2.686346 3.408850 2.686346 7 H 2.128922 2.686346 3.028720 3.680036 2.445575 8 H 2.128922 3.408850 3.680036 4.232279 3.680036 9 H 2.128922 2.686346 2.445575 3.680036 3.028720 10 C 1.509355 2.464767 2.686346 2.686346 3.408850 11 H 2.128922 3.408850 3.680036 3.680036 4.232279 12 H 2.128922 2.686346 3.028720 2.445575 3.680036 13 H 2.128922 2.686346 2.445575 3.028720 3.680036 14 C 1.509355 2.464767 3.408850 2.686346 2.686346 15 H 2.128922 3.408850 4.232279 3.680036 3.680036 16 H 2.128922 2.686346 3.680036 3.028720 2.445575 17 H 2.128922 2.686346 3.680036 2.445575 3.028720 6 7 8 9 10 6 C 0.000000 7 H 1.090267 0.000000 8 H 1.090267 1.786703 0.000000 9 H 1.090267 1.786703 1.786703 0.000000 10 C 2.464767 3.408850 2.686346 2.686346 0.000000 11 H 2.686346 3.680036 2.445575 3.028720 1.090267 12 H 3.408850 4.232279 3.680036 3.680036 1.090267 13 H 2.686346 3.680036 3.028720 2.445575 1.090267 14 C 2.464767 2.686346 2.686346 3.408850 2.464767 15 H 2.686346 3.028720 2.445575 3.680036 2.686346 16 H 2.686346 2.445575 3.028720 3.680036 3.408850 17 H 3.408850 3.680036 3.680036 4.232279 2.686346 11 12 13 14 15 11 H 0.000000 12 H 1.786703 0.000000 13 H 1.786703 1.786703 0.000000 14 C 2.686346 2.686346 3.408850 0.000000 15 H 2.445575 3.028720 3.680036 1.090267 0.000000 16 H 3.680036 3.680036 4.232279 1.090267 1.786703 17 H 3.028720 2.445575 3.680036 1.090267 1.786703 16 17 16 H 0.000000 17 H 1.786703 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 0.871427 0.871427 0.871427 3 1 0 1.496336 0.232946 1.496336 4 1 0 1.496336 1.496336 0.232946 5 1 0 0.232946 1.496336 1.496336 6 6 0 -0.871427 -0.871427 0.871427 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 0.871427 -0.871427 -0.871427 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 -0.871427 0.871427 -0.871427 15 1 0 -1.496336 0.232946 -1.496336 16 1 0 -1.496336 1.496336 -0.232946 17 1 0 -0.232946 1.496336 -1.496336 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6177335 4.6177335 4.6177335 ********************************************************************** 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 0.00000 0.00002 0.00000 4 2PY 0.00000 0.00000 0.00002 0.00000 0.00000 5 2PZ 0.00000 0.00002 0.00000 0.00000 0.00000 6 3S 0.00362 0.00000 0.00000 0.00000 0.00109 7 3PX 0.00000 0.00000 0.00000 0.00068 0.00000 8 3PY 0.00000 0.00000 0.00068 0.00000 0.00000 9 3PZ 0.00000 0.00068 0.00000 0.00000 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 -0.00035 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.00035 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.00035 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 -0.00021 -0.00037 -0.00021 19 2PY -0.00016 -0.00021 -0.00037 -0.00021 -0.00021 20 2PZ -0.00016 -0.00037 -0.00021 -0.00021 -0.00021 21 3S -0.00017 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0.00000 129 3PY 0.00053 0.00024 0.00007 0.00019 -0.00004 130 3PZ 0.00069 0.00009 0.00009 0.00004 -0.00003 131 17 H 1S 0.04380 0.02592 0.01813 0.01813 -0.00027 132 2S 0.02314 0.02132 0.01518 0.01518 -0.00003 133 3PX 0.00069 0.00004 0.00009 0.00009 0.00000 134 3PY 0.00053 0.00019 0.00007 0.00024 -0.00002 135 3PZ 0.00053 0.00019 0.00024 0.00007 -0.00002 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 -0.00027 -0.00084 0.00165 0.00141 0.00165 122 2S -0.00003 -0.00048 0.00030 0.00027 0.00030 123 3PX -0.00002 -0.00004 0.00001 0.00001 -0.00002 124 3PY 0.00000 -0.00003 0.00001 -0.00004 0.00001 125 3PZ -0.00002 0.00000 -0.00002 0.00001 0.00001 126 16 H 1S -0.00084 -0.00027 0.00141 0.00165 0.00165 127 2S -0.00048 -0.00003 0.00027 0.00030 0.00030 128 3PX -0.00004 -0.00002 0.00001 0.00001 -0.00002 129 3PY 0.00000 -0.00002 0.00001 -0.00002 0.00001 130 3PZ -0.00003 0.00000 -0.00004 0.00001 0.00001 131 17 H 1S -0.00084 -0.00084 0.00165 0.00165 0.00141 132 2S -0.00048 -0.00048 0.00030 0.00030 0.00027 133 3PX -0.00003 -0.00003 0.00001 0.00001 -0.00004 134 3PY 0.00000 -0.00004 0.00001 -0.00002 0.00001 135 3PZ -0.00004 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 0.00021 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 126 16 H 1S -0.00040 -0.00527 0.00000 0.00004 0.00004 127 2S -0.00527 -0.01262 0.00000 0.00008 0.00009 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00004 0.00009 0.00000 0.00000 0.00000 130 3PZ 0.00004 0.00008 0.00000 0.00000 0.00000 131 17 H 1S -0.00040 -0.00527 0.00004 0.00004 0.00000 132 2S -0.00527 -0.01262 0.00009 0.00008 0.00000 133 3PX 0.00004 0.00008 0.00000 0.00000 0.00000 134 3PY 0.00004 0.00009 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 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 0.00026 129 3PY 0.00000 0.00000 0.00000 0.00026 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00021 131 17 H 1S -0.00040 -0.00527 0.00004 0.00000 0.00004 132 2S -0.00527 -0.01262 0.00009 0.00000 0.00008 133 3PX 0.00004 0.00008 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00004 0.00009 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 0.00021 134 3PY 0.00000 0.00000 0.00000 0.00026 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 0.00345 35 3PZ 0.00420 36 4 H 1S 0.52573 37 2S 0.28078 38 3PX 0.00420 39 3PY 0.00420 40 3PZ 0.00345 41 5 H 1S 0.52573 42 2S 0.28078 43 3PX 0.00345 44 3PY 0.00420 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 0.00345 125 3PZ 0.00420 126 16 H 1S 0.52573 127 2S 0.28078 128 3PX 0.00420 129 3PY 0.00420 130 3PZ 0.00345 131 17 H 1S 0.52573 132 2S 0.28078 133 3PX 0.00345 134 3PY 0.00420 135 3PZ 0.00420 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.780470 0.240673 -0.028843 -0.028843 -0.028843 0.240673 2 C 0.240673 4.928779 0.390107 0.390107 0.390107 -0.045934 3 H -0.028843 0.390107 0.499912 -0.023032 -0.023032 -0.002992 4 H -0.028843 0.390107 -0.023032 0.499912 -0.023032 0.003863 5 H -0.028843 0.390107 -0.023032 -0.023032 0.499912 -0.002992 6 C 0.240673 -0.045934 -0.002992 0.003863 -0.002992 4.928779 7 H -0.028843 -0.002992 -0.000389 0.000010 0.003157 0.390107 8 H -0.028843 0.003863 0.000010 -0.000192 0.000010 0.390107 9 H -0.028843 -0.002992 0.003157 0.000010 -0.000389 0.390107 10 C 0.240673 -0.045934 -0.002992 -0.002992 0.003863 -0.045934 11 H -0.028843 0.003863 0.000010 0.000010 -0.000192 -0.002992 12 H -0.028843 -0.002992 -0.000389 0.003157 0.000010 0.003863 13 H -0.028843 -0.002992 0.003157 -0.000389 0.000010 -0.002992 14 C 0.240673 -0.045934 0.003863 -0.002992 -0.002992 -0.045934 15 H -0.028843 0.003863 -0.000192 0.000010 0.000010 -0.002992 16 H -0.028843 -0.002992 0.000010 -0.000389 0.003157 -0.002992 17 H -0.028843 -0.002992 0.000010 0.003157 -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 0.003863 -0.002992 3 H -0.000389 0.000010 0.003157 -0.002992 0.000010 -0.000389 4 H 0.000010 -0.000192 0.000010 -0.002992 0.000010 0.003157 5 H 0.003157 0.000010 -0.000389 0.003863 -0.000192 0.000010 6 C 0.390107 0.390107 0.390107 -0.045934 -0.002992 0.003863 7 H 0.499912 -0.023032 -0.023032 0.003863 0.000010 -0.000192 8 H -0.023032 0.499912 -0.023032 -0.002992 0.003157 0.000010 9 H -0.023032 -0.023032 0.499912 -0.002992 -0.000389 0.000010 10 C 0.003863 -0.002992 -0.002992 4.928779 0.390107 0.390107 11 H 0.000010 0.003157 -0.000389 0.390107 0.499912 -0.023032 12 H -0.000192 0.000010 0.000010 0.390107 -0.023032 0.499912 13 H 0.000010 -0.000389 0.003157 0.390107 -0.023032 -0.023032 14 C -0.002992 -0.002992 0.003863 -0.045934 -0.002992 -0.002992 15 H -0.000389 0.003157 0.000010 -0.002992 0.003157 -0.000389 16 H 0.003157 -0.000389 0.000010 0.003863 0.000010 0.000010 17 H 0.000010 0.000010 -0.000192 -0.002992 -0.000389 0.003157 13 14 15 16 17 1 N -0.028843 0.240673 -0.028843 -0.028843 -0.028843 2 C -0.002992 -0.045934 0.003863 -0.002992 -0.002992 3 H 0.003157 0.003863 -0.000192 0.000010 0.000010 4 H -0.000389 -0.002992 0.000010 -0.000389 0.003157 5 H 0.000010 -0.002992 0.000010 0.003157 -0.000389 6 C -0.002992 -0.045934 -0.002992 -0.002992 0.003863 7 H 0.000010 -0.002992 -0.000389 0.003157 0.000010 8 H -0.000389 -0.002992 0.003157 -0.000389 0.000010 9 H 0.003157 0.003863 0.000010 0.000010 -0.000192 10 C 0.390107 -0.045934 -0.002992 0.003863 -0.002992 11 H -0.023032 -0.002992 0.003157 0.000010 -0.000389 12 H -0.023032 -0.002992 -0.000389 0.000010 0.003157 13 H 0.499912 0.003863 0.000010 -0.000192 0.000010 14 C 0.003863 4.928779 0.390107 0.390107 0.390107 15 H 0.000010 0.390107 0.499912 -0.023032 -0.023032 16 H -0.000192 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): = 447.1041 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= 2.130926729442D+02 E-N=-9.116449856864D+02 KE= 2.120109064662D+02 Symmetry A KE= 8.621727114998D+01 Symmetry B1 KE= 4.193121177207D+01 Symmetry B2 KE= 4.193121177207D+01 Symmetry B3 KE= 4.193121177207D+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 1.477356 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 1.322296 20 (T2)--O -0.579340 1.322296 21 (T2)--O -0.579340 1.322296 22 (A1)--V -0.133029 1.097311 23 (A1)--V -0.068609 1.894416 24 (T2)--V -0.066647 1.236654 25 (T2)--V -0.066647 1.236654 26 (T2)--V -0.066647 1.236654 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 1.251475 33 (T2)--V -0.004265 1.251475 34 (T2)--V -0.004265 1.251475 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 1.860905 39 (T2)--V 0.291672 1.860905 40 (T2)--V 0.291672 1.860905 41 (E)--V 0.296826 1.612303 42 (E)--V 0.296826 1.612303 43 (A1)--V 0.371343 2.562390 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 2.185077 51 (T1)--V 0.624778 2.185077 52 (T1)--V 0.624778 2.185077 53 (T1)--V 0.678516 2.038397 54 (T1)--V 0.678516 2.038397 55 (T1)--V 0.678516 2.038397 56 (A1)--V 0.679599 2.465869 57 (A1)--V 0.729989 2.007716 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 2.366883 67 (E)--V 1.035885 2.366883 68 (T2)--V 1.274990 2.475911 69 (T2)--V 1.274990 2.475911 70 (T2)--V 1.274990 2.475911 71 (T1)--V 1.302899 2.559974 72 (T1)--V 1.302899 2.559974 73 (T1)--V 1.302899 2.559974 74 (A1)--V 1.588199 3.270518 75 (T2)--V 1.618863 3.118382 76 (T2)--V 1.618863 3.118382 77 (T2)--V 1.618863 3.118382 78 (E)--V 1.639027 2.948480 79 (E)--V 1.639027 2.948480 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 3.234790 88 (T2)--V 1.868450 3.234790 89 (T2)--V 1.868450 3.234790 90 (A1)--V 1.906008 3.698957 91 (T1)--V 1.913051 3.202157 92 (T1)--V 1.913051 3.202157 93 (T1)--V 1.913051 3.202157 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 3.627412 105 (T2)--V 2.441352 3.627412 106 (T2)--V 2.441352 3.627412 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 2.663878 3.788207 112 (T1)--V 2.663878 3.788207 113 (T1)--V 2.663878 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 2.959564 4.909065 120 (T2)--V 3.037357 4.950937 121 (T2)--V 3.037357 4.950937 122 (T2)--V 3.037357 4.950937 123 (T1)--V 3.205042 5.056076 124 (T1)--V 3.205042 5.056076 125 (T1)--V 3.205042 5.056076 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 5.146641 130 (E)--V 3.324349 5.146641 131 (A1)--V 3.963337 10.541549 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= 2.120109064662D+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: NMe4 opt and freq 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) 0.00012 2.35327 35 H 3 pz Ryd( 2p) 0.00019 2.37447 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) 0.00019 2.37447 39 H 4 py Ryd( 2p) 0.00019 2.37447 40 H 4 pz Ryd( 2p) 0.00012 2.35327 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) 0.00012 2.35327 44 H 5 py Ryd( 2p) 0.00019 2.37447 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) 0.00012 2.35327 125 H 15 pz Ryd( 2p) 0.00019 2.37447 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) 0.00019 2.37447 129 H 16 py Ryd( 2p) 0.00019 2.37447 130 H 16 pz Ryd( 2p) 0.00012 2.35327 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) 0.00012 2.35327 134 H 17 py Ryd( 2p) 0.00019 2.37447 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 -0.5152 0.0246 0.4844 0.0069 -0.0141 0.0104 -0.0141 -0.0035 -0.0020 ( 36.53%) 0.6044* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 0.0101 -0.0146 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 0.4844 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 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 -0.0146 0.0101 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 -0.5152 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 5 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0101 -0.0146 -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 0.5152 -0.0246 0.4844 0.0069 -0.0141 -0.0104 -0.0141 0.0035 0.0020 ( 36.53%) 0.6044* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 -0.0101 -0.0146 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 0.4844 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 16 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 0.0146 0.0101 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 0.5152 -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 17 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0101 -0.0146 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%)d48.55( 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 -0.0203 0.0294 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 0.0294 0.0294 -0.0203 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 -0.0203 0.0294 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%)d48.55( 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%)d48.55( 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%)d48.55( 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 -0.0203 -0.0294 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 -0.0294 0.0294 0.0203 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 0.0203 0.0294 -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 0.5152 -0.0246 -0.4844 -0.0069 0.0141 -0.0104 0.0141 0.0035 0.0020 ( 63.47%) -0.7967* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 -0.0101 0.0146 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 -0.4844 -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 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 0.0146 -0.0101 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 0.5152 -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 5 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0101 0.0146 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 -0.5152 0.0246 -0.4844 -0.0069 0.0141 0.0104 0.0141 -0.0035 -0.0020 ( 63.47%) -0.7967* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 0.0101 0.0146 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 -0.4844 -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 16 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 -0.0146 -0.0101 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 -0.5152 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 17 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0101 0.0146 -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 0.98 1.60 0.035 1. BD ( 1) N 1 - C 2 / 98. RY*( 1) C 14 0.94 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 /130. BD*( 1) C 10 - H 11 1.08 1.18 0.032 1. BD ( 1) N 1 - C 2 /133. BD*( 1) C 14 - H 15 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 0.94 1.60 0.035 2. BD ( 1) N 1 - C 6 / 98. RY*( 1) C 14 0.98 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 /125. BD*( 1) C 2 - H 4 1.08 1.18 0.032 2. BD ( 1) N 1 - C 6 /131. BD*( 1) C 10 - H 12 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 0.98 1.60 0.035 3. BD ( 1) N 1 - C 10 / 54. RY*( 1) C 6 0.94 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 /127. BD*( 1) C 6 - H 7 1.08 1.18 0.032 3. BD ( 1) N 1 - C 10 /134. BD*( 1) C 14 - H 16 1.08 1.18 0.032 4. BD ( 1) N 1 - C 14 / 32. RY*( 1) C 2 0.94 1.60 0.035 4. BD ( 1) N 1 - C 14 / 54. RY*( 1) C 6 0.98 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 /124. BD*( 1) C 2 - H 3 1.08 1.18 0.032 4. BD ( 1) N 1 - C 14 /129. BD*( 1) C 6 - H 9 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 /123. BD*( 1) N 1 - C 14 2.63 0.77 0.040 6. BD ( 1) C 2 - H 4 /121. BD*( 1) N 1 - C 6 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 /122. BD*( 1) N 1 - C 10 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 /123. BD*( 1) N 1 - C 14 2.63 0.77 0.040 11. BD ( 1) C 10 - H 11 /120. BD*( 1) N 1 - C 2 2.63 0.77 0.040 12. BD ( 1) C 10 - H 12 /121. BD*( 1) N 1 - C 6 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 /120. BD*( 1) N 1 - C 2 2.63 0.77 0.040 15. BD ( 1) C 14 - H 16 /122. BD*( 1) N 1 - C 10 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),130(v),133(v) 76(v),98(v),121(g),122(g) 123(g) 2. BD ( 1) N 1 - C 6 1.98451 -0.90694 33(v),125(v),131(v),135(v) 98(v),76(v),120(g),122(g) 123(g) 3. BD ( 1) N 1 - C 10 1.98451 -0.90694 99(v),126(v),127(v),134(v) 32(v),54(v),120(g),121(g) 123(g) 4. BD ( 1) N 1 - C 14 1.98451 -0.90694 77(v),124(v),129(v),132(v) 54(v),32(v),120(g),121(g) 122(g) 5. BD ( 1) C 2 - H 3 1.99118 -0.71138 123(v) 6. BD ( 1) C 2 - H 4 1.99118 -0.71138 121(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 122(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 123(v) 11. BD ( 1) C 10 - H 11 1.99118 -0.71138 120(v) 12. BD ( 1) C 10 - H 12 1.99118 -0.71138 121(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 120(v) 15. BD ( 1) C 14 - H 16 1.99118 -0.71138 122(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 2.12482 26. RY*( 5) N 1 0.00058 2.12482 27. RY*( 6) N 1 0.00058 2.12482 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-232A-032|FOpt|RB3LYP|6-31G(d,p)|C4H12N1(1+) |EZP16|02-Mar-2019|0||# opt freq b3lyp/6-31g(d,p) pop=(nbo,full) geom= connectivity integral=grid=ultrafine||NMe4 opt and freq||1,1|N,-1.6333 332898,1.39999981,-0.0000000026|C,-1.1301934524,2.1116775149,-1.232281 5762|H,-1.4988169526,1.5904846385,-2.1161120837|H,-1.4988081363,3.1376 941786,-1.2225509091|H,-0.0399831372,2.1061232696,-1.222675105|C,-1.13 02317545,-0.0230397321,-0.0001873363|H,-0.040021141,-0.011972506,-0.00 01742757|H,-1.4988739052,-0.5278530438,0.8930920995|H,-1.4988549564,-0 .5276111371,-0.8936112545|C,-3.1426883599,1.400017654,-0.0000160075|H, -3.4956609928,0.8841240421,0.8932620943|H,-3.4956332277,2.431575489,0. 0001199149|H,-3.495642044,0.8843659489,-0.8934412597|C,-1.1302195923,2 .1113438033,1.2324849097|H,-1.4988618377,1.5899116185,2.1161664343|H,- 0.0400090735,2.1057921563,1.2229000591|H,-1.4988340727,3.1373630654,1. 2230242549||Version=EM64W-G09RevD.01|State=1-A1|HF=-214.1812841|RMSD=4 .075e-009|RMSF=4.486e-005|Dipole=0.,0.,0.|Quadrupole=0.,0.,0.,0.,0.,0. |PG=TD [O(N1),4C3(C1),6SGD(H2)]||@ IF YOU PERCEIVE THAT THERE ARE FOUR POSSIBLE WAYS IN WHICH A PROCEDURE CAN GO WRONG AND CIRCUMVENT THESE, THEN A FIFTH WAY WILL DEVELOP. -- MURPHY'S TWELFTH LAW Job cpu time: 0 days 0 hours 6 minutes 38.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Sat Mar 02 17:31:43 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: "\\icnas4.cc.ic.ac.uk\ezp16\Desktop\Y2 Computational Chem lab\Ionic Liquids\EP_NMe4_6-31G_dp_opt_and_freq.chk" ----------------- NMe4 opt and freq ----------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. N,0,-1.6333332898,1.39999981,-0.0000000026 C,0,-1.1301934524,2.1116775149,-1.2322815762 H,0,-1.4988169526,1.5904846385,-2.1161120837 H,0,-1.4988081363,3.1376941786,-1.2225509091 H,0,-0.0399831372,2.1061232696,-1.222675105 C,0,-1.1302317545,-0.0230397321,-0.0001873363 H,0,-0.040021141,-0.011972506,-0.0001742757 H,0,-1.4988739052,-0.5278530438,0.8930920995 H,0,-1.4988549564,-0.5276111371,-0.8936112545 C,0,-3.1426883599,1.400017654,-0.0000160075 H,0,-3.4956609928,0.8841240421,0.8932620943 H,0,-3.4956332277,2.431575489,0.0001199149 H,0,-3.495642044,0.8843659489,-0.8934412597 C,0,-1.1302195923,2.1113438033,1.2324849097 H,0,-1.4988618377,1.5899116185,2.1161664343 H,0,-0.0400090735,2.1057921563,1.2229000591 H,0,-1.4988340727,3.1373630654,1.2230242549 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) 60.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,4) 180.0 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) -180.0 calculate D2E/DX2 analytically ! ! D8 D(14,1,2,4) -60.0 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) 180.0 calculate D2E/DX2 analytically ! ! D14 D(10,1,6,8) -60.0 calculate D2E/DX2 analytically ! ! D15 D(10,1,6,9) 60.0 calculate D2E/DX2 analytically ! ! D16 D(14,1,6,7) -60.0 calculate D2E/DX2 analytically ! ! D17 D(14,1,6,8) 60.0 calculate D2E/DX2 analytically ! ! D18 D(14,1,6,9) 180.0 calculate D2E/DX2 analytically ! ! D19 D(2,1,10,11) 180.0 calculate D2E/DX2 analytically ! ! D20 D(2,1,10,12) -60.0 calculate D2E/DX2 analytically ! ! D21 D(2,1,10,13) 60.0 calculate D2E/DX2 analytically ! ! D22 D(6,1,10,11) 60.0 calculate D2E/DX2 analytically ! ! D23 D(6,1,10,12) 180.0 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) 180.0 calculate D2E/DX2 analytically ! ! D29 D(2,1,14,16) -60.0 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) 60.0 calculate D2E/DX2 analytically ! ! D35 D(10,1,14,16) 180.0 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 -1.633333 1.400000 0.000000 2 6 0 -1.130193 2.111678 -1.232282 3 1 0 -1.498817 1.590485 -2.116112 4 1 0 -1.498808 3.137694 -1.222551 5 1 0 -0.039983 2.106123 -1.222675 6 6 0 -1.130232 -0.023040 -0.000187 7 1 0 -0.040021 -0.011973 -0.000174 8 1 0 -1.498874 -0.527853 0.893092 9 1 0 -1.498855 -0.527611 -0.893611 10 6 0 -3.142688 1.400018 -0.000016 11 1 0 -3.495661 0.884124 0.893262 12 1 0 -3.495633 2.431575 0.000120 13 1 0 -3.495642 0.884366 -0.893441 14 6 0 -1.130220 2.111344 1.232485 15 1 0 -1.498862 1.589912 2.116166 16 1 0 -0.040009 2.105792 1.222900 17 1 0 -1.498834 3.137363 1.223024 --------------------------------------------------------------------- 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 1.786703 0.000000 5 H 2.128922 1.090267 1.786703 1.786703 0.000000 6 C 1.509355 2.464767 2.686346 3.408850 2.686346 7 H 2.128922 2.686346 3.028720 3.680036 2.445575 8 H 2.128922 3.408850 3.680036 4.232279 3.680036 9 H 2.128922 2.686346 2.445575 3.680036 3.028720 10 C 1.509355 2.464767 2.686346 2.686346 3.408850 11 H 2.128922 3.408850 3.680036 3.680036 4.232279 12 H 2.128922 2.686346 3.028720 2.445575 3.680036 13 H 2.128922 2.686346 2.445575 3.028720 3.680036 14 C 1.509355 2.464767 3.408850 2.686346 2.686346 15 H 2.128922 3.408850 4.232279 3.680036 3.680036 16 H 2.128922 2.686346 3.680036 3.028720 2.445575 17 H 2.128922 2.686346 3.680036 2.445575 3.028720 6 7 8 9 10 6 C 0.000000 7 H 1.090267 0.000000 8 H 1.090267 1.786703 0.000000 9 H 1.090267 1.786703 1.786703 0.000000 10 C 2.464767 3.408850 2.686346 2.686346 0.000000 11 H 2.686346 3.680036 2.445575 3.028720 1.090267 12 H 3.408850 4.232279 3.680036 3.680036 1.090267 13 H 2.686346 3.680036 3.028720 2.445575 1.090267 14 C 2.464767 2.686346 2.686346 3.408850 2.464767 15 H 2.686346 3.028720 2.445575 3.680036 2.686346 16 H 2.686346 2.445575 3.028720 3.680036 3.408850 17 H 3.408850 3.680036 3.680036 4.232279 2.686346 11 12 13 14 15 11 H 0.000000 12 H 1.786703 0.000000 13 H 1.786703 1.786703 0.000000 14 C 2.686346 2.686346 3.408850 0.000000 15 H 2.445575 3.028720 3.680036 1.090267 0.000000 16 H 3.680036 3.680036 4.232279 1.090267 1.786703 17 H 3.028720 2.445575 3.680036 1.090267 1.786703 16 17 16 H 0.000000 17 H 1.786703 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 0.871427 0.871427 0.871427 3 1 0 1.496336 0.232946 1.496336 4 1 0 1.496336 1.496336 0.232946 5 1 0 0.232946 1.496336 1.496336 6 6 0 -0.871427 -0.871427 0.871427 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 0.871427 -0.871427 -0.871427 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 -0.871427 0.871427 -0.871427 15 1 0 -1.496336 0.232946 -1.496336 16 1 0 -1.496336 1.496336 -0.232946 17 1 0 -0.232946 1.496336 -1.496336 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6177335 4.6177335 4.6177335 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 213.0926729442 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: "\\icnas4.cc.ic.ac.uk\ezp16\Desktop\Y2 Computational Chem lab\Ionic Liquids\EP_NMe4_6-31G_dp_opt_and_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 4.35D-03. 12 vectors produced by pass 4 Test12= 2.00D-14 8.33D-09 XBig12= 2.12D-06 6.39D-04. 12 vectors produced by pass 5 Test12= 2.00D-14 8.33D-09 XBig12= 7.76D-09 2.58D-05. 10 vectors produced by pass 6 Test12= 2.00D-14 8.33D-09 XBig12= 2.12D-11 1.13D-06. 4 vectors produced by pass 7 Test12= 2.00D-14 8.33D-09 XBig12= 6.80D-14 4.03D-08. InvSVY: IOpt=1 It= 1 EMax= 5.07D-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 0.00002 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00002 0.00000 5 2PZ 0.00000 0.00000 0.00002 0.00000 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 0.00000 0.00068 0.00000 9 3PZ 0.00000 0.00000 0.00068 0.00000 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 -0.00035 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 -0.00035 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 -0.00021 -0.00037 -0.00021 20 2PZ -0.00016 -0.00021 -0.00037 -0.00021 -0.00021 21 3S -0.00017 -0.00866 -0.00866 -0.00866 -0.00552 22 3PX 0.00004 0.00160 0.00002 0.00002 -0.00018 23 3PY 0.00004 0.00002 0.00002 0.00160 -0.00018 24 3PZ 0.00004 0.00002 0.00160 0.00002 -0.00018 25 4XX 0.00010 -0.00445 -0.00436 -0.00436 -0.00457 26 4YY 0.00010 -0.00436 -0.00436 -0.00445 -0.00457 27 4ZZ 0.00010 -0.00436 -0.00445 -0.00436 -0.00457 28 4XY 0.00010 -0.00008 0.00003 -0.00008 0.00001 29 4XZ 0.00010 -0.00008 -0.00008 0.00003 0.00001 30 4YZ 0.00010 0.00003 -0.00008 -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 -0.00002 0.00009 0.00002 0.00004 34 3PY 0.00002 -0.00008 -0.00008 -0.00011 -0.00003 35 3PZ 0.00004 0.00009 -0.00002 0.00002 0.00004 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 0.00004 -0.00002 0.00002 0.00009 0.00004 39 3PY 0.00004 0.00009 0.00002 -0.00002 0.00004 40 3PZ 0.00002 -0.00008 -0.00011 -0.00008 -0.00003 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 0.00002 -0.00011 -0.00008 -0.00008 -0.00003 44 3PY 0.00004 0.00002 0.00009 -0.00002 0.00004 45 3PZ 0.00004 0.00002 -0.00002 0.00009 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 -0.00037 0.00021 -0.00021 0.00021 49 2PY 0.00016 -0.00021 0.00021 -0.00037 0.00021 50 2PZ -0.00016 0.00021 -0.00037 0.00021 -0.00021 51 3S -0.00017 0.00866 -0.00866 0.00866 -0.00552 52 3PX -0.00004 0.00160 -0.00002 0.00002 0.00018 53 3PY -0.00004 0.00002 -0.00002 0.00160 0.00018 54 3PZ 0.00004 -0.00002 0.00160 -0.00002 -0.00018 55 4XX 0.00010 0.00445 -0.00436 0.00436 -0.00457 56 4YY 0.00010 0.00436 -0.00436 0.00445 -0.00457 57 4ZZ 0.00010 0.00436 -0.00445 0.00436 -0.00457 58 4XY 0.00010 0.00008 0.00003 0.00008 0.00001 59 4XZ -0.00010 -0.00008 0.00008 0.00003 -0.00001 60 4YZ -0.00010 0.00003 0.00008 -0.00008 -0.00001 61 7 H 1S -0.00002 0.00006 -0.00006 -0.00014 -0.00015 62 2S -0.00004 -0.00096 0.00096 -0.00196 0.00107 63 3PX -0.00004 -0.00002 -0.00009 0.00002 -0.00004 64 3PY -0.00002 -0.00008 0.00008 -0.00011 0.00003 65 3PZ 0.00004 -0.00009 -0.00002 -0.00002 0.00004 66 8 H 1S -0.00002 0.00006 0.00014 0.00006 -0.00015 67 2S -0.00004 -0.00096 0.00196 -0.00096 0.00107 68 3PX -0.00004 -0.00002 -0.00002 0.00009 -0.00004 69 3PY -0.00004 0.00009 -0.00002 -0.00002 -0.00004 70 3PZ 0.00002 0.00008 -0.00011 0.00008 -0.00003 71 9 H 1S -0.00002 -0.00014 -0.00006 0.00006 -0.00015 72 2S -0.00004 -0.00196 0.00096 -0.00096 0.00107 73 3PX -0.00002 -0.00011 0.00008 -0.00008 0.00003 74 3PY -0.00004 0.00002 -0.00009 -0.00002 -0.00004 75 3PZ 0.00004 -0.00002 -0.00002 -0.00009 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 -0.00037 0.00021 0.00021 -0.00021 79 2PY 0.00016 0.00021 -0.00021 -0.00037 0.00021 80 2PZ 0.00016 0.00021 -0.00037 -0.00021 0.00021 81 3S -0.00017 -0.00866 0.00866 0.00866 -0.00552 82 3PX 0.00004 0.00160 -0.00002 -0.00002 -0.00018 83 3PY -0.00004 -0.00002 0.00002 0.00160 0.00018 84 3PZ -0.00004 -0.00002 0.00160 0.00002 0.00018 85 4XX 0.00010 -0.00445 0.00436 0.00436 -0.00457 86 4YY 0.00010 -0.00436 0.00436 0.00445 -0.00457 87 4ZZ 0.00010 -0.00436 0.00445 0.00436 -0.00457 88 4XY -0.00010 0.00008 0.00003 -0.00008 -0.00001 89 4XZ -0.00010 0.00008 -0.00008 0.00003 -0.00001 90 4YZ 0.00010 0.00003 0.00008 0.00008 0.00001 91 11 H 1S -0.00002 0.00014 0.00006 0.00006 -0.00015 92 2S -0.00004 0.00196 -0.00096 -0.00096 0.00107 93 3PX 0.00002 -0.00011 0.00008 0.00008 -0.00003 94 3PY -0.00004 -0.00002 0.00009 -0.00002 -0.00004 95 3PZ -0.00004 -0.00002 -0.00002 0.00009 -0.00004 96 12 H 1S -0.00002 -0.00006 0.00006 -0.00014 -0.00015 97 2S -0.00004 0.00096 -0.00096 -0.00196 0.00107 98 3PX 0.00004 -0.00002 -0.00009 -0.00002 0.00004 99 3PY -0.00002 0.00008 -0.00008 -0.00011 0.00003 100 3PZ -0.00004 -0.00009 -0.00002 0.00002 -0.00004 101 13 H 1S -0.00002 -0.00006 -0.00014 0.00006 -0.00015 102 2S -0.00004 0.00096 -0.00196 -0.00096 0.00107 103 3PX 0.00004 -0.00002 -0.00002 -0.00009 0.00004 104 3PY -0.00004 -0.00009 0.00002 -0.00002 -0.00004 105 3PZ -0.00002 0.00008 -0.00011 -0.00008 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 -0.00037 -0.00021 0.00021 0.00021 109 2PY -0.00016 0.00021 0.00021 -0.00037 -0.00021 110 2PZ 0.00016 -0.00021 -0.00037 0.00021 0.00021 111 3S -0.00017 0.00866 0.00866 -0.00866 -0.00552 112 3PX -0.00004 0.00160 0.00002 -0.00002 0.00018 113 3PY 0.00004 -0.00002 -0.00002 0.00160 -0.00018 114 3PZ -0.00004 0.00002 0.00160 -0.00002 0.00018 115 4XX 0.00010 0.00445 0.00436 -0.00436 -0.00457 116 4YY 0.00010 0.00436 0.00436 -0.00445 -0.00457 117 4ZZ 0.00010 0.00436 0.00445 -0.00436 -0.00457 118 4XY -0.00010 -0.00008 0.00003 0.00008 -0.00001 119 4XZ 0.00010 0.00008 0.00008 0.00003 0.00001 120 4YZ -0.00010 0.00003 -0.00008 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 -0.00002 0.00009 -0.00002 -0.00004 124 3PY 0.00002 0.00008 0.00008 -0.00011 -0.00003 125 3PZ -0.00004 0.00009 -0.00002 -0.00002 -0.00004 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 -0.00004 -0.00002 0.00002 -0.00009 -0.00004 129 3PY 0.00004 -0.00009 -0.00002 -0.00002 0.00004 130 3PZ -0.00002 -0.00008 -0.00011 0.00008 0.00003 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 -0.00002 -0.00011 -0.00008 0.00008 0.00003 134 3PY 0.00004 -0.00002 -0.00009 -0.00002 0.00004 135 3PZ -0.00004 0.00002 -0.00002 -0.00009 -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 0.00000 0.23768 0.00000 4 2PY 0.00000 0.00000 0.23768 0.00000 0.00000 5 2PZ 0.00000 0.23768 0.00000 0.00000 0.00000 6 3S 0.43075 0.00000 0.00000 0.00000 0.36805 7 3PX 0.00000 0.00000 0.00000 0.11797 0.00000 8 3PY 0.00000 0.00000 0.11797 0.00000 0.00000 9 3PZ 0.00000 0.11797 0.00000 0.00000 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 0.01367 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.01367 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.01367 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 -0.02474 0.01933 -0.07179 19 2PY -0.04266 -0.02474 0.01933 -0.02474 -0.07179 20 2PZ -0.04266 0.01933 -0.02474 -0.02474 -0.07179 21 3S 0.03491 0.16341 0.16341 0.16341 -0.17543 22 3PX 0.00245 -0.00393 -0.00393 0.00261 -0.00968 23 3PY 0.00245 -0.00393 0.00261 -0.00393 -0.00968 24 3PZ 0.00245 0.00261 -0.00393 -0.00393 -0.00968 25 4XX -0.00044 -0.00268 -0.00268 -0.00773 0.00446 26 4YY -0.00044 -0.00268 -0.00773 -0.00268 0.00446 27 4ZZ -0.00044 -0.00773 -0.00268 -0.00268 0.00446 28 4XY 0.00747 0.00301 0.00059 0.00059 0.00792 29 4XZ 0.00747 0.00059 0.00301 0.00059 0.00792 30 4YZ 0.00747 0.00059 0.00059 0.00301 0.00792 31 3 H 1S 0.02341 0.06939 0.04837 0.06939 -0.07938 32 2S 0.00347 0.01770 0.00742 0.01770 -0.03232 33 3PX -0.00232 -0.00433 -0.00317 -0.00329 0.00271 34 3PY 0.00138 0.00360 0.00361 0.00360 -0.00416 35 3PZ -0.00232 -0.00329 -0.00317 -0.00433 0.00271 36 4 H 1S 0.02341 0.04837 0.06939 0.06939 -0.07938 37 2S 0.00347 0.00742 0.01770 0.01770 -0.03232 38 3PX -0.00232 -0.00317 -0.00433 -0.00329 0.00271 39 3PY -0.00232 -0.00317 -0.00329 -0.00433 0.00271 40 3PZ 0.00138 0.00361 0.00360 0.00360 -0.00416 41 5 H 1S 0.02341 0.06939 0.06939 0.04837 -0.07938 42 2S 0.00347 0.01770 0.01770 0.00742 -0.03232 43 3PX 0.00138 0.00360 0.00360 0.00361 -0.00416 44 3PY -0.00232 -0.00433 -0.00329 -0.00317 0.00271 45 3PZ -0.00232 -0.00329 -0.00433 -0.00317 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 -0.02474 0.01933 0.07179 49 2PY 0.04266 0.02474 0.01933 -0.02474 0.07179 50 2PZ -0.04266 0.01933 0.02474 0.02474 -0.07179 51 3S 0.03491 0.16341 -0.16341 -0.16341 -0.17543 52 3PX -0.00245 0.00393 -0.00393 0.00261 0.00968 53 3PY -0.00245 0.00393 0.00261 -0.00393 0.00968 54 3PZ 0.00245 0.00261 0.00393 0.00393 -0.00968 55 4XX -0.00044 -0.00268 0.00268 0.00773 0.00446 56 4YY -0.00044 -0.00268 0.00773 0.00268 0.00446 57 4ZZ -0.00044 -0.00773 0.00268 0.00268 0.00446 58 4XY 0.00747 0.00301 -0.00059 -0.00059 0.00792 59 4XZ -0.00747 -0.00059 0.00301 0.00059 -0.00792 60 4YZ -0.00747 -0.00059 0.00059 0.00301 -0.00792 61 7 H 1S 0.02341 0.06939 -0.04837 -0.06939 -0.07938 62 2S 0.00347 0.01770 -0.00742 -0.01770 -0.03232 63 3PX 0.00232 0.00433 -0.00317 -0.00329 -0.00271 64 3PY 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H 1S 0.21392 127 2S 0.09196 0.10135 128 3PX 0.00000 0.00000 0.00026 129 3PY 0.00000 0.00000 0.00000 0.00026 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00021 131 17 H 1S -0.00040 -0.00527 0.00004 0.00000 0.00004 132 2S -0.00527 -0.01262 0.00009 0.00000 0.00008 133 3PX 0.00004 0.00008 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00004 0.00009 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 0.00021 134 3PY 0.00000 0.00000 0.00000 0.00026 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 0.00345 35 3PZ 0.00420 36 4 H 1S 0.52573 37 2S 0.28078 38 3PX 0.00420 39 3PY 0.00420 40 3PZ 0.00345 41 5 H 1S 0.52573 42 2S 0.28078 43 3PX 0.00345 44 3PY 0.00420 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 0.00345 125 3PZ 0.00420 126 16 H 1S 0.52573 127 2S 0.28078 128 3PX 0.00420 129 3PY 0.00420 130 3PZ 0.00345 131 17 H 1S 0.52573 132 2S 0.28078 133 3PX 0.00345 134 3PY 0.00420 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 4.928779 0.390107 0.390107 0.390107 -0.045934 3 H -0.028843 0.390107 0.499912 -0.023032 -0.023032 -0.002992 4 H -0.028843 0.390107 -0.023032 0.499912 -0.023032 0.003863 5 H -0.028843 0.390107 -0.023032 -0.023032 0.499912 -0.002992 6 C 0.240673 -0.045934 -0.002992 0.003863 -0.002992 4.928779 7 H -0.028843 -0.002992 -0.000389 0.000010 0.003157 0.390107 8 H -0.028843 0.003863 0.000010 -0.000192 0.000010 0.390107 9 H -0.028843 -0.002992 0.003157 0.000010 -0.000389 0.390107 10 C 0.240673 -0.045934 -0.002992 -0.002992 0.003863 -0.045934 11 H -0.028843 0.003863 0.000010 0.000010 -0.000192 -0.002992 12 H -0.028843 -0.002992 -0.000389 0.003157 0.000010 0.003863 13 H -0.028843 -0.002992 0.003157 -0.000389 0.000010 -0.002992 14 C 0.240673 -0.045934 0.003863 -0.002992 -0.002992 -0.045934 15 H -0.028843 0.003863 -0.000192 0.000010 0.000010 -0.002992 16 H -0.028843 -0.002992 0.000010 -0.000389 0.003157 -0.002992 17 H -0.028843 -0.002992 0.000010 0.003157 -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 0.003863 -0.002992 3 H -0.000389 0.000010 0.003157 -0.002992 0.000010 -0.000389 4 H 0.000010 -0.000192 0.000010 -0.002992 0.000010 0.003157 5 H 0.003157 0.000010 -0.000389 0.003863 -0.000192 0.000010 6 C 0.390107 0.390107 0.390107 -0.045934 -0.002992 0.003863 7 H 0.499912 -0.023032 -0.023032 0.003863 0.000010 -0.000192 8 H -0.023032 0.499912 -0.023032 -0.002992 0.003157 0.000010 9 H -0.023032 -0.023032 0.499912 -0.002992 -0.000389 0.000010 10 C 0.003863 -0.002992 -0.002992 4.928779 0.390107 0.390107 11 H 0.000010 0.003157 -0.000389 0.390107 0.499912 -0.023032 12 H -0.000192 0.000010 0.000010 0.390107 -0.023032 0.499912 13 H 0.000010 -0.000389 0.003157 0.390107 -0.023032 -0.023032 14 C -0.002992 -0.002992 0.003863 -0.045934 -0.002992 -0.002992 15 H -0.000389 0.003157 0.000010 -0.002992 0.003157 -0.000389 16 H 0.003157 -0.000389 0.000010 0.003863 0.000010 0.000010 17 H 0.000010 0.000010 -0.000192 -0.002992 -0.000389 0.003157 13 14 15 16 17 1 N -0.028843 0.240673 -0.028843 -0.028843 -0.028843 2 C -0.002992 -0.045934 0.003863 -0.002992 -0.002992 3 H 0.003157 0.003863 -0.000192 0.000010 0.000010 4 H -0.000389 -0.002992 0.000010 -0.000389 0.003157 5 H 0.000010 -0.002992 0.000010 0.003157 -0.000389 6 C -0.002992 -0.045934 -0.002992 -0.002992 0.003863 7 H 0.000010 -0.002992 -0.000389 0.003157 0.000010 8 H -0.000389 -0.002992 0.003157 -0.000389 0.000010 9 H 0.003157 0.003863 0.000010 0.000010 -0.000192 10 C 0.390107 -0.045934 -0.002992 0.003863 -0.002992 11 H -0.023032 -0.002992 0.003157 0.000010 -0.000389 12 H -0.023032 -0.002992 -0.000389 0.000010 0.003157 13 H 0.499912 0.003863 0.000010 -0.000192 0.000010 14 C 0.003863 4.928779 0.390107 0.390107 0.390107 15 H 0.000010 0.390107 0.499912 -0.023032 -0.023032 16 H -0.000192 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): = 447.1041 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= 2.130926729442D+02 E-N=-9.116449835904D+02 KE= 2.120109062038D+02 Symmetry A KE= 8.621727113235D+01 Symmetry B1 KE= 4.193121169048D+01 Symmetry B2 KE= 4.193121169048D+01 Symmetry B3 KE= 4.193121169048D+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 1.477356 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 1.322296 20 (T2)--O -0.579340 1.322296 21 (T2)--O -0.579340 1.322296 22 (A1)--V -0.133029 1.097310 23 (A1)--V -0.068609 1.894416 24 (T2)--V -0.066647 1.236654 25 (T2)--V -0.066647 1.236654 26 (T2)--V -0.066647 1.236654 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 1.251475 33 (T2)--V -0.004265 1.251475 34 (T2)--V -0.004265 1.251475 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 1.860905 39 (T2)--V 0.291672 1.860905 40 (T2)--V 0.291672 1.860905 41 (E)--V 0.296826 1.612303 42 (E)--V 0.296826 1.612303 43 (A1)--V 0.371343 2.562390 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 2.185077 51 (T1)--V 0.624778 2.185077 52 (T1)--V 0.624778 2.185077 53 (T1)--V 0.678516 2.038397 54 (T1)--V 0.678516 2.038397 55 (T1)--V 0.678516 2.038397 56 (A1)--V 0.679599 2.465869 57 (A1)--V 0.729989 2.007716 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 2.366883 67 (E)--V 1.035885 2.366883 68 (T2)--V 1.274990 2.475911 69 (T2)--V 1.274990 2.475911 70 (T2)--V 1.274990 2.475911 71 (T1)--V 1.302899 2.559974 72 (T1)--V 1.302899 2.559974 73 (T1)--V 1.302899 2.559974 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 2.948480 79 (E)--V 1.639027 2.948480 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 3.234790 88 (T2)--V 1.868450 3.234790 89 (T2)--V 1.868450 3.234790 90 (A1)--V 1.906008 3.698957 91 (T1)--V 1.913051 3.202157 92 (T1)--V 1.913051 3.202157 93 (T1)--V 1.913051 3.202157 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 2.663878 3.788207 112 (T1)--V 2.663878 3.788207 113 (T1)--V 2.663878 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 2.959564 4.909065 120 (T2)--V 3.037357 4.950937 121 (T2)--V 3.037357 4.950937 122 (T2)--V 3.037357 4.950937 123 (T1)--V 3.205042 5.056076 124 (T1)--V 3.205042 5.056076 125 (T1)--V 3.205042 5.056076 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 5.146641 130 (E)--V 3.324349 5.146641 131 (A1)--V 3.963337 10.541549 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= 2.120109062038D+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: NMe4 opt and freq 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) 0.00012 2.35327 35 H 3 pz Ryd( 2p) 0.00019 2.37447 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) 0.00019 2.37447 39 H 4 py Ryd( 2p) 0.00019 2.37447 40 H 4 pz Ryd( 2p) 0.00012 2.35327 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) 0.00012 2.35327 44 H 5 py Ryd( 2p) 0.00019 2.37447 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) 0.00012 2.35327 125 H 15 pz Ryd( 2p) 0.00019 2.37447 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) 0.00019 2.37447 129 H 16 py Ryd( 2p) 0.00019 2.37447 130 H 16 pz Ryd( 2p) 0.00012 2.35327 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) 0.00012 2.35327 134 H 17 py Ryd( 2p) 0.00019 2.37447 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 -0.5152 0.0246 0.4844 0.0069 -0.0141 0.0104 -0.0141 -0.0035 -0.0020 ( 36.53%) 0.6044* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 0.0101 -0.0146 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 0.4844 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 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 -0.0146 0.0101 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 -0.5152 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 5 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0101 -0.0146 -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 0.5152 -0.0246 0.4844 0.0069 -0.0141 -0.0104 -0.0141 0.0035 0.0020 ( 36.53%) 0.6044* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 -0.0101 -0.0146 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 0.4844 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 16 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 0.0146 0.0101 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 0.5152 -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 17 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0101 -0.0146 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%)d48.55( 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 -0.0203 0.0294 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 0.0294 0.0294 -0.0203 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 -0.0203 0.0294 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%)d48.55( 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%)d48.55( 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%)d48.55( 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 -0.0203 -0.0294 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 -0.0294 0.0294 0.0203 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 0.0203 0.0294 -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 0.5152 -0.0246 -0.4844 -0.0069 0.0141 -0.0104 0.0141 0.0035 0.0020 ( 63.47%) -0.7967* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 -0.0101 0.0146 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 -0.4844 -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 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 0.0146 -0.0101 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 0.5152 -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 5 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0101 0.0146 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 -0.5152 0.0246 -0.4844 -0.0069 0.0141 0.0104 0.0141 -0.0035 -0.0020 ( 63.47%) -0.7967* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 0.0101 0.0146 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 -0.4844 -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 16 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 -0.0146 -0.0101 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 -0.5152 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 17 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0101 0.0146 -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 0.98 1.60 0.035 1. BD ( 1) N 1 - C 2 / 98. RY*( 1) C 14 0.94 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 /130. BD*( 1) C 10 - H 11 1.08 1.18 0.032 1. BD ( 1) N 1 - C 2 /133. BD*( 1) C 14 - H 15 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 0.94 1.60 0.035 2. BD ( 1) N 1 - C 6 / 98. RY*( 1) C 14 0.98 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 /125. BD*( 1) C 2 - H 4 1.08 1.18 0.032 2. BD ( 1) N 1 - C 6 /131. BD*( 1) C 10 - H 12 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 0.98 1.60 0.035 3. BD ( 1) N 1 - C 10 / 54. RY*( 1) C 6 0.94 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 /127. BD*( 1) C 6 - H 7 1.08 1.18 0.032 3. BD ( 1) N 1 - C 10 /134. BD*( 1) C 14 - H 16 1.08 1.18 0.032 4. BD ( 1) N 1 - C 14 / 32. RY*( 1) C 2 0.94 1.60 0.035 4. BD ( 1) N 1 - C 14 / 54. RY*( 1) C 6 0.98 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 /124. BD*( 1) C 2 - H 3 1.08 1.18 0.032 4. BD ( 1) N 1 - C 14 /129. BD*( 1) C 6 - H 9 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 /123. BD*( 1) N 1 - C 14 2.63 0.77 0.040 6. BD ( 1) C 2 - H 4 /121. BD*( 1) N 1 - C 6 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 /122. BD*( 1) N 1 - C 10 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 /123. BD*( 1) N 1 - C 14 2.63 0.77 0.040 11. BD ( 1) C 10 - H 11 /120. BD*( 1) N 1 - C 2 2.63 0.77 0.040 12. BD ( 1) C 10 - H 12 /121. BD*( 1) N 1 - C 6 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 /120. BD*( 1) N 1 - C 2 2.63 0.77 0.040 15. BD ( 1) C 14 - H 16 /122. BD*( 1) N 1 - C 10 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),130(v),133(v) 76(v),98(v),121(g),122(g) 123(g) 2. BD ( 1) N 1 - C 6 1.98451 -0.90694 33(v),125(v),131(v),135(v) 98(v),76(v),120(g),122(g) 123(g) 3. BD ( 1) N 1 - C 10 1.98451 -0.90694 99(v),126(v),127(v),134(v) 32(v),54(v),120(g),121(g) 123(g) 4. BD ( 1) N 1 - C 14 1.98451 -0.90694 77(v),124(v),129(v),132(v) 54(v),32(v),120(g),121(g) 122(g) 5. BD ( 1) C 2 - H 3 1.99118 -0.71138 123(v) 6. BD ( 1) C 2 - H 4 1.99118 -0.71138 121(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 122(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 123(v) 11. BD ( 1) C 10 - H 11 1.99118 -0.71138 120(v) 12. BD ( 1) C 10 - H 12 1.99118 -0.71138 121(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 120(v) 15. BD ( 1) C 14 - H 16 1.99118 -0.71138 122(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 2.12482 26. RY*( 5) N 1 0.00058 2.12482 27. RY*( 6) N 1 0.00058 2.12482 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 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 --- -0.0014 -0.0007 0.0002 22.7173 22.7173 22.7174 Low frequencies --- 190.7549 294.0686 294.0686 Diagonal vibrational polarizability: 1.3977395 1.3977395 1.3977395 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 -- 190.7549 294.0660 294.0660 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 0.02 0.00 -0.02 -0.02 0.02 0.00 3 1 0.20 0.00 -0.20 -0.18 0.00 0.18 -0.22 0.03 0.21 4 1 -0.20 0.20 0.00 0.22 -0.21 -0.03 0.18 -0.18 0.00 5 1 0.00 -0.20 0.20 0.03 0.21 -0.22 -0.03 0.22 -0.21 6 6 0.00 0.00 0.00 0.02 0.00 0.02 0.02 -0.02 0.00 7 1 -0.20 0.00 -0.20 -0.18 0.00 -0.18 0.21 -0.03 0.21 8 1 0.20 -0.20 0.00 0.21 -0.21 0.03 -0.18 0.18 0.00 9 1 0.00 0.20 0.20 0.03 0.21 0.21 0.03 -0.21 -0.21 10 6 0.00 0.00 0.00 -0.02 0.00 -0.02 0.02 0.02 0.00 11 1 0.00 0.20 -0.20 -0.03 0.21 -0.22 0.03 0.21 -0.21 12 1 0.20 0.00 0.20 0.18 0.00 0.18 0.21 0.03 0.21 13 1 -0.20 -0.20 0.00 -0.22 -0.21 -0.03 -0.18 -0.18 0.00 14 6 0.00 0.00 0.00 -0.02 0.00 0.02 -0.02 -0.02 0.00 15 1 -0.20 0.00 0.20 0.18 0.00 -0.18 -0.22 -0.03 0.21 16 1 0.20 0.20 0.00 -0.21 -0.21 0.03 0.18 0.18 0.00 17 1 0.00 -0.20 -0.20 -0.03 0.21 0.21 -0.03 -0.22 -0.21 4 5 6 T1 E E Frequencies -- 294.0660 362.0430 362.0430 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 0.00 0.02 -0.02 -0.09 -0.05 0.14 -0.11 0.13 -0.03 3 1 0.21 0.03 -0.21 -0.16 -0.10 0.16 -0.05 0.28 0.06 4 1 -0.21 0.21 -0.03 -0.02 0.04 0.29 -0.17 0.17 -0.05 5 1 0.00 -0.18 0.18 -0.19 -0.13 0.13 -0.23 0.11 -0.12 6 6 0.00 0.02 0.02 0.09 0.05 0.14 0.11 -0.13 -0.03 7 1 0.21 0.03 0.22 0.16 0.10 0.16 0.05 -0.28 0.06 8 1 -0.21 0.22 0.03 0.02 -0.04 0.29 0.17 -0.17 -0.05 9 1 0.00 -0.18 -0.18 0.19 0.13 0.13 0.23 -0.11 -0.12 10 6 0.00 -0.02 0.02 -0.09 0.05 -0.14 -0.11 -0.13 0.03 11 1 0.00 0.18 -0.18 -0.19 0.13 -0.13 -0.23 -0.11 0.12 12 1 0.21 -0.03 0.22 -0.16 0.10 -0.16 -0.05 -0.28 -0.06 13 1 -0.21 -0.22 0.03 -0.02 -0.04 -0.29 -0.17 -0.17 0.05 14 6 0.00 -0.02 -0.02 0.09 -0.05 -0.14 0.11 0.13 0.03 15 1 0.21 -0.03 -0.21 0.16 -0.10 -0.16 0.05 0.28 -0.06 16 1 -0.21 -0.21 -0.03 0.02 0.04 -0.29 0.17 0.17 0.05 17 1 0.00 0.18 0.18 0.19 -0.13 -0.13 0.23 0.11 0.12 7 8 9 T2 T2 T2 Frequencies -- 456.4935 456.4935 456.4935 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 -0.02 -0.01 0.15 -0.04 0.14 0.00 0.14 0.04 0.03 2 6 0.10 0.09 -0.05 0.11 -0.05 0.07 0.03 0.12 0.13 3 1 0.21 0.18 -0.06 0.02 -0.26 -0.05 0.01 0.17 0.20 4 1 0.00 -0.03 -0.27 0.21 -0.09 0.13 0.03 0.19 0.20 5 1 0.22 0.21 -0.04 0.26 -0.03 0.20 -0.12 0.04 0.06 6 6 -0.11 -0.12 0.01 0.11 -0.05 -0.08 -0.01 0.08 -0.14 7 1 -0.20 -0.21 0.01 0.01 -0.27 0.05 -0.06 0.09 -0.21 8 1 -0.02 -0.04 -0.17 0.21 -0.09 -0.14 0.03 0.19 -0.28 9 1 -0.17 -0.21 -0.01 0.25 -0.03 -0.20 -0.19 -0.04 -0.07 10 6 -0.10 0.13 -0.01 -0.10 0.01 0.14 -0.07 -0.09 -0.08 11 1 -0.15 0.21 -0.04 -0.13 -0.02 0.20 -0.30 0.02 0.04 12 1 -0.20 0.25 0.01 0.00 -0.15 0.07 -0.07 -0.21 -0.20 13 1 0.01 0.04 -0.20 -0.20 0.03 0.24 -0.09 -0.21 -0.18 14 6 0.12 -0.09 -0.03 -0.10 0.01 -0.14 -0.03 -0.13 0.07 15 1 0.21 -0.15 -0.06 0.01 -0.16 -0.07 0.01 -0.28 0.19 16 1 0.03 0.03 -0.24 -0.19 0.03 -0.25 -0.08 -0.21 0.10 17 1 0.25 -0.20 -0.01 -0.13 -0.03 -0.21 -0.23 -0.05 -0.06 10 11 12 A1 T2 T2 Frequencies -- 736.0969 941.1145 941.1145 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 0.09 0.21 0.07 0.19 -0.04 -0.13 2 6 0.15 0.15 0.15 -0.13 -0.10 -0.14 0.04 -0.02 -0.04 3 1 0.15 0.14 0.15 -0.19 -0.19 -0.18 -0.04 0.07 0.13 4 1 0.15 0.15 0.14 0.00 -0.07 0.02 0.08 0.20 0.21 5 1 0.14 0.15 0.15 -0.01 -0.09 -0.02 -0.29 -0.23 -0.18 6 6 -0.15 -0.15 0.15 -0.07 -0.04 0.11 -0.07 -0.13 0.09 7 1 -0.15 -0.14 0.15 -0.24 -0.24 0.16 0.06 0.16 -0.09 8 1 -0.15 -0.15 0.14 0.13 0.07 -0.19 -0.17 -0.05 0.10 9 1 -0.14 -0.15 0.15 -0.06 -0.14 0.00 -0.20 -0.13 0.22 10 6 0.15 -0.15 -0.15 0.10 -0.03 -0.06 -0.10 0.14 0.12 11 1 0.14 -0.15 -0.15 -0.20 0.08 0.15 -0.17 0.14 0.19 12 1 0.15 -0.14 -0.15 0.16 -0.26 -0.24 -0.02 -0.07 -0.01 13 1 0.15 -0.15 -0.14 -0.02 -0.13 -0.04 -0.14 0.06 0.08 14 6 -0.15 0.15 -0.15 0.04 0.03 0.04 0.01 0.03 -0.08 15 1 -0.15 0.14 -0.15 0.21 -0.30 0.22 -0.11 0.02 0.05 16 1 -0.15 0.15 -0.14 -0.16 0.00 -0.12 0.11 -0.19 0.24 17 1 -0.14 0.15 -0.15 -0.15 0.03 -0.17 -0.26 0.24 -0.15 13 14 15 T2 T1 T1 Frequencies -- 941.1145 1078.1855 1078.1855 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 0.10 -0.11 0.18 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.05 -0.10 -0.03 0.00 0.05 -0.05 -0.05 0.05 0.00 3 1 0.15 0.23 0.11 -0.22 -0.23 -0.11 -0.11 -0.23 -0.22 4 1 -0.23 -0.12 -0.22 0.22 0.11 0.23 0.11 -0.11 0.00 5 1 -0.10 -0.02 -0.17 0.00 -0.11 0.11 0.23 0.11 0.22 6 6 0.11 0.05 -0.03 0.00 0.05 0.05 0.05 -0.05 0.00 7 1 0.02 0.10 -0.17 -0.22 -0.23 0.11 0.11 0.23 -0.22 8 1 0.12 0.23 -0.22 0.22 0.11 -0.23 -0.11 0.11 0.00 9 1 -0.22 -0.15 0.11 0.00 -0.11 -0.11 -0.23 -0.11 0.22 10 6 0.02 -0.02 0.06 0.00 -0.05 0.05 0.05 0.05 0.00 11 1 -0.15 0.18 0.03 0.00 0.11 -0.11 -0.23 0.11 0.22 12 1 -0.18 0.15 0.04 -0.22 0.23 0.11 0.11 -0.23 -0.22 13 1 0.20 -0.20 -0.29 0.22 -0.11 -0.23 -0.11 -0.11 0.00 14 6 -0.14 0.14 -0.12 0.00 -0.05 -0.05 -0.05 -0.05 0.00 15 1 -0.05 0.03 -0.09 -0.22 0.23 -0.11 -0.11 0.23 -0.22 16 1 -0.15 0.16 -0.15 0.22 -0.11 0.23 0.11 0.11 0.00 17 1 -0.02 0.05 -0.09 0.00 0.11 0.11 0.23 -0.11 0.22 16 17 18 T1 E E Frequencies -- 1078.1855 1184.8396 1184.8396 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 0.00 0.05 0.05 -0.07 0.02 -0.05 -0.01 0.06 3 1 0.11 0.00 -0.11 0.17 0.24 0.21 0.15 0.05 -0.07 4 1 -0.11 -0.22 -0.23 -0.17 0.05 -0.08 -0.15 -0.22 -0.23 5 1 0.23 0.22 0.11 -0.17 -0.05 -0.21 0.18 0.22 0.07 6 6 -0.05 0.00 -0.05 -0.05 0.07 0.02 0.05 0.01 0.06 7 1 0.11 0.00 0.11 -0.17 -0.24 0.21 -0.15 -0.05 -0.07 8 1 -0.11 -0.22 0.23 0.17 -0.05 -0.08 0.15 0.22 -0.23 9 1 0.23 0.22 -0.11 0.17 0.05 -0.21 -0.18 -0.22 0.07 10 6 0.05 0.00 0.05 0.05 0.07 -0.02 -0.05 0.01 -0.06 11 1 -0.23 0.22 0.11 -0.17 0.05 0.21 0.18 -0.22 -0.07 12 1 -0.11 0.00 -0.11 0.17 -0.24 -0.21 0.15 -0.05 0.07 13 1 0.11 -0.22 -0.23 -0.17 -0.05 0.08 -0.15 0.22 0.23 14 6 0.05 0.00 -0.05 -0.05 -0.07 -0.02 0.05 -0.01 -0.06 15 1 -0.11 0.00 0.11 -0.17 0.24 -0.21 -0.15 0.05 0.07 16 1 0.11 -0.22 0.23 0.17 0.05 0.08 0.15 -0.22 0.23 17 1 -0.23 0.22 -0.11 0.17 -0.05 0.21 -0.18 0.22 -0.07 19 20 21 T2 T2 T2 Frequencies -- 1305.9091 1305.9091 1305.9091 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 -0.02 0.18 -0.13 -0.14 0.09 0.15 0.17 0.09 0.11 2 6 0.01 -0.09 0.06 0.07 -0.04 -0.07 -0.06 -0.02 -0.03 3 1 0.27 0.22 0.12 -0.12 0.09 0.26 0.02 0.01 -0.07 4 1 -0.29 -0.03 -0.18 -0.02 0.28 0.16 0.04 -0.06 0.03 5 1 -0.03 0.17 -0.23 -0.21 -0.23 -0.16 0.11 0.05 0.07 6 6 0.03 -0.07 0.05 0.06 -0.06 -0.06 -0.07 -0.04 -0.06 7 1 0.00 0.15 -0.20 0.18 0.18 -0.17 0.23 0.07 0.13 8 1 -0.09 0.17 -0.08 -0.25 0.06 0.13 -0.13 -0.23 0.19 9 1 -0.11 -0.09 0.16 -0.12 0.07 0.25 0.17 0.27 -0.01 10 6 0.01 -0.08 0.07 0.05 -0.02 -0.05 -0.08 -0.04 -0.05 11 1 0.00 0.20 -0.21 -0.07 -0.01 0.06 0.23 -0.21 -0.20 12 1 -0.28 0.21 0.08 0.04 0.00 -0.03 0.08 0.11 0.28 13 1 0.28 -0.07 -0.19 -0.06 0.00 0.08 0.06 0.28 0.13 14 6 -0.01 -0.07 0.04 0.06 -0.04 -0.08 -0.07 -0.06 -0.04 15 1 -0.01 0.13 -0.16 -0.26 0.09 0.11 -0.13 0.18 -0.22 16 1 0.07 0.14 -0.07 0.16 -0.23 0.22 0.23 0.12 0.08 17 1 0.07 -0.06 0.13 -0.16 0.28 0.03 0.17 0.00 0.26 22 23 24 T2 T2 T2 Frequencies -- 1455.7758 1455.7758 1455.7758 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 -0.01 0.00 0.04 0.04 0.00 0.01 0.00 -0.04 0.00 2 6 0.02 0.02 0.02 0.03 0.04 0.04 -0.03 -0.03 -0.03 3 1 -0.10 -0.17 -0.07 -0.13 -0.29 -0.15 0.11 0.24 0.11 4 1 -0.08 -0.07 -0.16 -0.12 -0.15 -0.29 0.13 0.11 0.25 5 1 -0.18 -0.10 -0.07 -0.28 -0.13 -0.12 0.25 0.11 0.13 6 6 -0.04 -0.04 0.03 0.02 0.02 -0.02 -0.03 -0.03 0.03 7 1 0.15 0.30 -0.13 -0.06 -0.17 0.10 0.11 0.24 -0.11 8 1 0.13 0.13 -0.28 -0.07 -0.10 0.17 0.13 0.11 -0.25 9 1 0.29 0.15 -0.12 -0.15 -0.07 0.07 0.25 0.10 -0.13 10 6 -0.04 0.04 0.03 0.02 -0.02 -0.03 0.03 -0.02 -0.03 11 1 0.29 -0.15 -0.13 -0.17 0.07 0.08 -0.24 0.10 0.13 12 1 0.15 -0.30 -0.13 -0.07 0.18 0.10 -0.10 0.22 0.10 13 1 0.13 -0.14 -0.29 -0.08 0.10 0.18 -0.13 0.10 0.24 14 6 0.02 -0.02 0.02 0.03 -0.04 0.04 0.03 -0.02 0.03 15 1 -0.10 0.17 -0.06 -0.13 0.30 -0.15 -0.10 0.22 -0.10 16 1 -0.07 0.07 -0.16 -0.13 0.16 -0.30 -0.13 0.10 -0.23 17 1 -0.17 0.10 -0.07 -0.29 0.14 -0.13 -0.23 0.10 -0.13 25 26 27 T1 T1 T1 Frequencies -- 1487.5895 1487.5895 1487.5895 Red. masses -- 1.0437 1.0437 1.0437 Frc consts -- 1.3607 1.3607 1.3607 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 0.00 -0.02 0.02 0.02 0.00 -0.02 3 1 -0.19 -0.14 0.07 0.07 -0.14 -0.19 -0.25 0.00 0.25 4 1 -0.25 0.26 0.00 -0.06 0.18 0.14 -0.19 0.07 -0.14 5 1 0.14 0.19 -0.07 0.00 0.25 -0.25 0.14 -0.07 0.19 6 6 -0.02 0.02 0.00 0.00 -0.02 -0.02 0.02 0.00 0.02 7 1 0.19 0.14 0.07 0.07 -0.14 0.19 -0.25 0.00 -0.25 8 1 0.25 -0.25 0.00 -0.07 0.19 -0.14 -0.19 0.07 0.14 9 1 -0.14 -0.18 -0.07 0.00 0.26 0.26 0.14 -0.07 -0.19 10 6 -0.02 -0.02 0.00 0.00 0.02 -0.02 -0.02 0.00 -0.02 11 1 -0.14 0.18 -0.07 0.00 -0.26 0.25 -0.14 -0.07 0.19 12 1 0.19 -0.14 0.07 0.07 0.14 0.19 0.25 0.00 0.25 13 1 0.25 0.25 0.00 -0.07 -0.19 -0.14 0.19 0.07 -0.14 14 6 0.02 0.02 0.00 0.00 0.02 0.02 -0.02 0.00 0.02 15 1 -0.19 0.14 0.07 0.07 0.14 -0.19 0.25 0.00 -0.25 16 1 -0.25 -0.26 0.00 -0.07 -0.18 0.14 0.19 0.07 0.14 17 1 0.14 -0.19 -0.07 0.00 -0.25 -0.25 -0.14 -0.07 -0.19 28 29 30 E E A1 Frequencies -- 1502.3122 1502.3122 1512.0771 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 0.00 -0.02 -0.01 0.02 -0.01 -0.04 -0.04 -0.04 3 1 -0.23 0.03 0.26 0.12 0.17 0.03 0.11 0.24 0.11 4 1 -0.15 0.01 -0.16 0.21 -0.26 -0.05 0.11 0.11 0.24 5 1 0.13 -0.11 0.22 -0.11 -0.24 0.14 0.24 0.11 0.11 6 6 -0.02 0.00 -0.02 0.01 -0.02 -0.01 0.04 0.04 -0.04 7 1 0.23 -0.03 0.26 -0.12 -0.17 0.03 -0.11 -0.24 0.11 8 1 0.15 -0.01 -0.16 -0.21 0.26 -0.05 -0.11 -0.11 0.24 9 1 -0.13 0.11 0.22 0.11 0.24 0.14 -0.24 -0.11 0.11 10 6 0.02 0.00 0.02 -0.01 -0.02 0.01 -0.04 0.04 0.04 11 1 0.13 0.11 -0.22 -0.11 0.24 -0.14 0.24 -0.11 -0.11 12 1 -0.23 -0.03 -0.26 0.12 -0.17 -0.03 0.11 -0.24 -0.11 13 1 -0.15 -0.01 0.16 0.21 0.26 0.05 0.11 -0.11 -0.24 14 6 -0.02 0.00 0.02 0.01 0.02 0.01 0.04 -0.04 0.04 15 1 0.23 0.03 -0.26 -0.12 0.17 -0.03 -0.11 0.24 -0.11 16 1 0.15 0.01 0.16 -0.21 -0.26 0.05 -0.11 0.11 -0.24 17 1 -0.13 -0.11 -0.22 0.11 -0.24 -0.14 -0.24 0.11 -0.11 31 32 33 T2 T2 T2 Frequencies -- 1532.4694 1532.4694 1532.4694 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 -0.03 -0.01 0.04 -0.03 0.03 -0.03 -0.02 -0.04 -0.02 2 6 -0.01 0.00 0.02 -0.01 0.02 -0.01 0.01 0.00 0.01 3 1 0.28 -0.02 -0.30 0.13 0.22 0.08 -0.05 -0.07 -0.01 4 1 0.22 -0.02 0.21 0.21 -0.29 -0.09 -0.07 0.11 0.03 5 1 -0.19 0.08 -0.26 -0.12 -0.28 0.17 0.06 0.10 -0.04 6 6 0.00 0.01 0.00 -0.02 0.01 -0.01 0.00 -0.01 -0.02 7 1 0.05 0.12 -0.07 0.29 0.12 0.18 0.10 -0.16 0.24 8 1 0.10 -0.15 0.06 0.30 -0.20 -0.10 0.00 0.19 -0.20 9 1 -0.05 -0.15 -0.11 -0.22 -0.12 0.09 -0.03 0.25 0.28 10 6 0.00 -0.02 0.00 -0.01 0.01 -0.02 -0.02 -0.01 0.00 11 1 -0.06 0.20 -0.14 -0.11 -0.18 0.28 -0.19 0.17 0.02 12 1 0.07 -0.16 -0.08 0.20 0.09 0.28 0.24 -0.14 0.11 13 1 0.13 0.20 0.08 0.11 -0.09 -0.21 0.26 0.23 -0.04 14 6 -0.02 0.00 0.02 0.00 0.00 0.01 -0.01 -0.02 -0.01 15 1 0.30 -0.01 -0.29 0.03 -0.01 -0.02 0.09 -0.23 0.13 16 1 0.25 0.07 0.19 0.03 0.00 0.02 0.19 0.30 -0.13 17 1 -0.21 -0.03 -0.23 -0.01 -0.01 -0.01 -0.10 0.31 0.22 34 35 36 T2 T2 T2 Frequencies -- 3086.6114 3086.6114 3086.6114 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 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 0.01 0.01 0.01 3 1 0.16 -0.17 0.16 0.16 -0.18 0.17 -0.17 0.17 -0.17 4 1 0.16 0.16 -0.17 0.16 0.17 -0.18 -0.16 -0.16 0.17 5 1 -0.17 0.16 0.16 -0.18 0.17 0.17 0.17 -0.16 -0.16 6 6 0.01 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.01 -0.01 7 1 -0.16 0.17 0.16 0.16 -0.17 -0.16 -0.16 0.17 0.16 8 1 -0.17 -0.17 -0.18 0.16 0.16 0.17 -0.16 -0.16 -0.17 9 1 0.17 -0.16 0.16 -0.18 0.17 -0.17 0.17 -0.16 0.16 10 6 0.01 -0.01 -0.01 -0.01 0.01 0.01 -0.01 0.01 0.01 11 1 0.17 0.16 0.16 -0.17 -0.16 -0.16 -0.17 -0.16 -0.16 12 1 -0.16 -0.17 0.16 0.16 0.17 -0.16 0.17 0.18 -0.17 13 1 -0.17 0.17 -0.18 0.16 -0.16 0.17 0.16 -0.16 0.17 14 6 -0.01 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.01 -0.01 15 1 0.16 0.17 0.16 0.16 0.17 0.16 0.17 0.18 0.17 16 1 0.17 -0.17 -0.17 0.16 -0.16 -0.17 0.16 -0.16 -0.17 17 1 -0.17 -0.16 0.16 -0.18 -0.17 0.17 -0.17 -0.16 0.16 37 38 39 A1 T1 T1 Frequencies -- 3094.9079 3187.8013 3187.8013 Red. masses -- 1.0325 1.1088 1.1088 Frc consts -- 5.8268 6.6386 6.6386 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 0.03 -0.03 0.00 0.00 -0.03 0.03 3 1 -0.16 0.17 -0.16 -0.20 0.21 -0.20 -0.20 0.21 -0.20 4 1 -0.16 -0.16 0.17 0.01 0.00 0.00 0.20 0.20 -0.21 5 1 0.17 -0.16 -0.16 -0.21 0.20 0.20 0.00 0.00 0.01 6 6 -0.01 -0.01 0.01 -0.03 0.03 0.00 0.00 -0.03 -0.03 7 1 0.16 -0.17 -0.16 0.20 -0.21 -0.20 -0.20 0.21 0.20 8 1 0.16 0.16 0.17 0.00 0.01 0.00 0.20 0.20 0.21 9 1 -0.17 0.16 -0.16 0.21 -0.20 0.20 0.00 0.00 -0.01 10 6 0.01 -0.01 -0.01 -0.03 -0.03 0.00 0.00 0.03 -0.03 11 1 0.17 0.16 0.16 0.21 0.20 0.20 0.00 0.01 0.00 12 1 -0.16 -0.17 0.16 0.20 0.21 -0.20 -0.20 -0.21 0.20 13 1 -0.16 0.16 -0.17 -0.01 0.00 0.00 0.20 -0.20 0.21 14 6 -0.01 0.01 -0.01 0.03 0.03 0.00 0.00 0.03 0.03 15 1 0.16 0.17 0.16 -0.20 -0.21 -0.20 -0.20 -0.21 -0.20 16 1 0.16 -0.16 -0.17 0.00 0.01 0.00 0.20 -0.20 -0.21 17 1 -0.17 -0.16 0.16 -0.21 -0.20 0.20 0.00 0.01 0.00 40 41 42 T1 E E Frequencies -- 3187.8013 3188.6938 3188.6938 Red. masses -- 1.1088 1.1101 1.1101 Frc consts -- 6.6386 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 0.00 -0.03 -0.04 0.00 0.03 -0.02 0.04 -0.02 3 1 0.01 0.00 0.00 0.02 -0.03 0.03 0.23 -0.24 0.23 4 1 -0.20 -0.20 0.21 0.18 0.19 -0.19 -0.14 -0.13 0.15 5 1 -0.21 0.20 0.20 0.22 -0.21 -0.21 0.09 -0.08 -0.10 6 6 0.03 0.00 0.03 0.04 0.00 0.03 0.02 -0.04 -0.02 7 1 0.01 0.00 0.00 -0.02 0.03 0.03 -0.23 0.24 0.23 8 1 -0.20 -0.20 -0.21 -0.18 -0.19 -0.19 0.14 0.13 0.15 9 1 -0.21 0.20 -0.20 -0.22 0.21 -0.21 -0.09 0.08 -0.10 10 6 -0.03 0.00 -0.03 -0.04 0.00 -0.03 -0.02 -0.04 0.02 11 1 0.21 0.20 0.20 0.22 0.21 0.21 0.09 0.08 0.10 12 1 0.00 0.00 -0.01 0.02 0.03 -0.03 0.23 0.24 -0.23 13 1 0.20 -0.20 0.21 0.18 -0.19 0.19 -0.14 0.13 -0.15 14 6 -0.03 0.00 0.03 0.04 0.00 -0.03 0.02 0.04 0.02 15 1 0.00 0.00 0.01 -0.02 -0.03 -0.03 -0.23 -0.24 -0.23 16 1 0.20 -0.20 -0.21 -0.18 0.19 0.19 0.14 -0.13 -0.15 17 1 0.21 0.20 -0.20 -0.22 -0.21 0.21 -0.09 -0.08 0.10 43 44 45 T2 T2 T2 Frequencies -- 3193.5671 3193.5671 3193.5671 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 0.04 -0.02 -0.02 -0.02 -0.02 0.04 -0.02 0.04 -0.02 3 1 -0.12 0.13 -0.13 -0.12 0.12 -0.11 0.23 -0.24 0.23 4 1 -0.11 -0.12 0.12 0.23 0.23 -0.24 -0.12 -0.11 0.12 5 1 -0.24 0.22 0.23 0.13 -0.13 -0.12 0.12 -0.11 -0.12 6 6 0.04 -0.02 0.02 0.02 0.02 0.04 -0.02 0.04 0.02 7 1 -0.11 0.12 0.12 0.13 -0.13 -0.12 0.23 -0.24 -0.23 8 1 -0.12 -0.13 -0.13 -0.22 -0.22 -0.24 -0.12 -0.12 -0.12 9 1 -0.24 0.23 -0.23 -0.12 0.12 -0.11 0.12 -0.11 0.12 10 6 0.04 0.02 0.02 0.02 -0.02 0.04 0.02 0.04 -0.02 11 1 -0.24 -0.23 -0.23 -0.12 -0.12 -0.11 -0.12 -0.12 -0.12 12 1 -0.11 -0.12 0.12 0.13 0.13 -0.12 -0.23 -0.24 0.23 13 1 -0.12 0.13 -0.13 -0.22 0.22 -0.24 0.12 -0.11 0.12 14 6 0.04 0.02 -0.02 -0.02 0.02 0.04 0.02 0.04 0.02 15 1 -0.12 -0.13 -0.13 -0.12 -0.12 -0.11 -0.23 -0.24 -0.23 16 1 -0.11 0.12 0.12 0.23 -0.23 -0.24 0.12 -0.11 -0.12 17 1 -0.24 -0.22 0.22 0.13 0.13 -0.12 -0.12 -0.12 0.12 ------------------- - 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 -- 390.82836 390.82836 390.82836 X -0.32490 0.15284 0.93332 Y 0.38964 0.92084 -0.01515 Z 0.86175 -0.35874 0.35874 This molecule is a spherical top. Rotational symmetry number 12. Rotational temperatures (Kelvin) 0.22162 0.22162 0.22162 Rotational constants (GHZ): 4.61773 4.61773 4.61773 Zero-point vibrational energy 431064.5 (Joules/Mol) 103.02690 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 274.45 423.09 423.09 423.09 520.90 (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 4452.88 4586.53 4586.53 4586.53 4587.81 4587.81 4594.83 4594.83 4594.83 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 0.485211D-63 -63.314070 -145.786033 Total V=0 0.160354D+13 12.205080 28.103235 Vib (Bot) 0.265540D-74 -74.575870 -171.717286 Vib (Bot) 1 0.104891D+01 0.020740 0.047755 Vib (Bot) 2 0.648858D+00 -0.187850 -0.432541 Vib (Bot) 3 0.648858D+00 -0.187850 -0.432541 Vib (Bot) 4 0.648858D+00 -0.187850 -0.432541 Vib (Bot) 5 0.505578D+00 -0.296212 -0.682054 Vib (Bot) 6 0.505578D+00 -0.296212 -0.682054 Vib (Bot) 7 0.373675D+00 -0.427505 -0.984368 Vib (Bot) 8 0.373675D+00 -0.427505 -0.984368 Vib (Bot) 9 0.373675D+00 -0.427505 -0.984368 Vib (V=0) 0.877566D+01 0.943280 2.171982 Vib (V=0) 1 0.166199D+01 0.220628 0.508015 Vib (V=0) 2 0.131916D+01 0.120296 0.276992 Vib (V=0) 3 0.131916D+01 0.120296 0.276992 Vib (V=0) 4 0.131916D+01 0.120296 0.276992 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 0.000036067 0.000051016 -0.000088336 3 1 0.000022056 0.000031184 0.000056489 4 1 0.000022055 -0.000064514 0.000001221 5 1 -0.000068176 -0.000000709 0.000001229 6 6 0.000036065 -0.000102010 -0.000000013 7 1 -0.000068176 0.000001421 -0.000000001 8 1 0.000022057 0.000033329 -0.000055251 9 1 0.000022056 0.000033314 0.000055260 10 6 -0.000108198 0.000000001 -0.000000001 11 1 0.000024065 0.000031909 -0.000055251 12 1 0.000024063 -0.000063804 -0.000000008 13 1 0.000024064 0.000031894 0.000055260 14 6 0.000036066 0.000050993 0.000088350 15 1 0.000022057 0.000031199 -0.000056480 16 1 -0.000068176 -0.000000709 -0.000001230 17 1 0.000022055 -0.000064513 -0.000001238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108198 RMS 0.000044858 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000068158 RMS 0.000027285 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= 14.53 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00006693 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.00D-08 for atom 4. 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 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D15 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D16 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D17 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D21 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D22 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 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 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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=-9.049900D-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) 60.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) 180.0 -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) 180.0 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) -60.0 -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) 180.0 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) -60.0 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) 60.0 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) -60.0 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 60.0 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) 180.0 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) 180.0 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -60.0 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 60.0 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 60.0 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 180.0 -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) 180.0 -DE/DX = 0.0 ! ! D29 D(2,1,14,16) -60.0 -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) 60.0 -DE/DX = 0.0 ! ! D35 D(10,1,14,16) 180.0 -DE/DX = 0.0 ! ! D36 D(10,1,14,17) -60.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-232A-032|Freq|RB3LYP|6-31G(d,p)|C4H12N1(1+) |EZP16|02-Mar-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq||NMe4 opt and freq||1,1|N,-1.6333332898,1.39999 981,-0.0000000026|C,-1.1301934524,2.1116775149,-1.2322815762|H,-1.4988 169526,1.5904846385,-2.1161120837|H,-1.4988081363,3.1376941786,-1.2225 509091|H,-0.0399831372,2.1061232696,-1.222675105|C,-1.1302317545,-0.02 30397321,-0.0001873363|H,-0.040021141,-0.011972506,-0.0001742757|H,-1. 4988739052,-0.5278530438,0.8930920995|H,-1.4988549564,-0.5276111371,-0 .8936112545|C,-3.1426883599,1.400017654,-0.0000160075|H,-3.4956609928, 0.8841240421,0.8932620943|H,-3.4956332277,2.431575489,0.0001199149|H,- 3.495642044,0.8843659489,-0.8934412597|C,-1.1302195923,2.1113438033,1. 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COMPLETE FAILURE; IT CAN ALWAYS SERVE AS A BAD EXAMPLE. -- ANON Job cpu time: 0 days 0 hours 2 minutes 26.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Sat Mar 02 17:34:10 2019.