Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5180. 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 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-May-2019 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\fiw17\Documents\Fiw17_Opt_Freq_MO.chk Default route: MaxDisk=10GB ------------------------------------------------------------ # opt freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity ------------------------------------------------------------ 1/14=-1,18=20,19=15,26=3,38=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=-5/1,2,3; 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=3/3(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=-5/1,2,3; 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=3/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ------------------------------- Fiw17_Optimisation_frequency_MO ------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0. 0. 1.54 H -0.87365 -0.5044 1.89667 H 0.87365 -0.5044 1.89667 H 0. 1.00881 1.89667 C 0. -1.45193 -0.51333 H -0.87365 -1.95633 -0.15667 H 0. -1.45193 -1.58333 H 0.87365 -1.95633 -0.15667 C -1.2574 0.72596 -0.51333 H -1.2574 1.73477 -0.15667 H -1.2574 0.72596 -1.58333 H -2.13106 0.22156 -0.15667 C 1.2574 0.72596 -0.51333 H 1.2574 1.73477 -0.15667 H 2.13106 0.22156 -0.15667 H 1.2574 0.72596 -1.58333 N 0. 0. 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(1,17) 1.54 estimate D2E/DX2 ! ! R5 R(5,6) 1.07 estimate D2E/DX2 ! ! R6 R(5,7) 1.07 estimate D2E/DX2 ! ! R7 R(5,8) 1.07 estimate D2E/DX2 ! ! R8 R(5,17) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.07 estimate D2E/DX2 ! ! R12 R(9,17) 1.54 estimate D2E/DX2 ! ! R13 R(13,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.07 estimate D2E/DX2 ! ! R16 R(13,17) 1.54 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,17) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,17) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,17) 109.4712 estimate D2E/DX2 ! ! A7 A(6,5,7) 109.4712 estimate D2E/DX2 ! ! A8 A(6,5,8) 109.4712 estimate D2E/DX2 ! ! A9 A(6,5,17) 109.4712 estimate D2E/DX2 ! ! A10 A(7,5,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,5,17) 109.4712 estimate D2E/DX2 ! ! A12 A(8,5,17) 109.4712 estimate D2E/DX2 ! ! A13 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A14 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A15 A(10,9,17) 109.4712 estimate D2E/DX2 ! ! A16 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A17 A(11,9,17) 109.4712 estimate D2E/DX2 ! ! A18 A(12,9,17) 109.4712 estimate D2E/DX2 ! ! A19 A(14,13,15) 109.4712 estimate D2E/DX2 ! ! A20 A(14,13,16) 109.4712 estimate D2E/DX2 ! ! A21 A(14,13,17) 109.4712 estimate D2E/DX2 ! ! A22 A(15,13,16) 109.4712 estimate D2E/DX2 ! ! A23 A(15,13,17) 109.4712 estimate D2E/DX2 ! ! A24 A(16,13,17) 109.4712 estimate D2E/DX2 ! ! A25 A(1,17,5) 109.4712 estimate D2E/DX2 ! ! A26 A(1,17,9) 109.4712 estimate D2E/DX2 ! ! A27 A(1,17,13) 109.4712 estimate D2E/DX2 ! ! A28 A(5,17,9) 109.4712 estimate D2E/DX2 ! ! A29 A(5,17,13) 109.4712 estimate D2E/DX2 ! ! A30 A(9,17,13) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,17,5) -60.0 estimate D2E/DX2 ! ! D2 D(2,1,17,9) 60.0 estimate D2E/DX2 ! ! D3 D(2,1,17,13) 180.0 estimate D2E/DX2 ! ! D4 D(3,1,17,5) 60.0 estimate D2E/DX2 ! ! D5 D(3,1,17,9) 180.0 estimate D2E/DX2 ! ! D6 D(3,1,17,13) -60.0 estimate D2E/DX2 ! ! D7 D(4,1,17,5) 180.0 estimate D2E/DX2 ! ! D8 D(4,1,17,9) -60.0 estimate D2E/DX2 ! ! D9 D(4,1,17,13) 60.0 estimate D2E/DX2 ! ! D10 D(6,5,17,1) 60.0 estimate D2E/DX2 ! ! D11 D(6,5,17,9) -60.0 estimate D2E/DX2 ! ! D12 D(6,5,17,13) 180.0 estimate D2E/DX2 ! ! D13 D(7,5,17,1) 180.0 estimate D2E/DX2 ! ! D14 D(7,5,17,9) 60.0 estimate D2E/DX2 ! ! D15 D(7,5,17,13) -60.0 estimate D2E/DX2 ! ! D16 D(8,5,17,1) -60.0 estimate D2E/DX2 ! ! D17 D(8,5,17,9) 180.0 estimate D2E/DX2 ! ! D18 D(8,5,17,13) 60.0 estimate D2E/DX2 ! ! D19 D(10,9,17,1) 60.0 estimate D2E/DX2 ! ! D20 D(10,9,17,5) 180.0 estimate D2E/DX2 ! ! D21 D(10,9,17,13) -60.0 estimate D2E/DX2 ! ! D22 D(11,9,17,1) 180.0 estimate D2E/DX2 ! ! D23 D(11,9,17,5) -60.0 estimate D2E/DX2 ! ! D24 D(11,9,17,13) 60.0 estimate D2E/DX2 ! ! D25 D(12,9,17,1) -60.0 estimate D2E/DX2 ! ! D26 D(12,9,17,5) 60.0 estimate D2E/DX2 ! ! D27 D(12,9,17,13) 180.0 estimate D2E/DX2 ! ! D28 D(14,13,17,1) -60.0 estimate D2E/DX2 ! ! D29 D(14,13,17,5) 180.0 estimate D2E/DX2 ! ! D30 D(14,13,17,9) 60.0 estimate D2E/DX2 ! ! D31 D(15,13,17,1) 60.0 estimate D2E/DX2 ! ! D32 D(15,13,17,5) -60.0 estimate D2E/DX2 ! ! D33 D(15,13,17,9) 180.0 estimate D2E/DX2 ! ! D34 D(16,13,17,1) 180.0 estimate D2E/DX2 ! ! D35 D(16,13,17,5) 60.0 estimate D2E/DX2 ! ! D36 D(16,13,17,9) -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 6 0 0.000000 0.000000 1.540000 2 1 0 -0.873651 -0.504403 1.896666 3 1 0 0.873651 -0.504403 1.896666 4 1 0 0.000000 1.008806 1.896666 5 6 0 0.000000 -1.451926 -0.513333 6 1 0 -0.873651 -1.956328 -0.156666 7 1 0 0.000000 -1.451925 -1.583333 8 1 0 0.873651 -1.956328 -0.156666 9 6 0 -1.257405 0.725963 -0.513333 10 1 0 -1.257404 1.734769 -0.156666 11 1 0 -1.257404 0.725963 -1.583333 12 1 0 -2.131056 0.221560 -0.156666 13 6 0 1.257405 0.725963 -0.513333 14 1 0 1.257404 1.734769 -0.156666 15 1 0 2.131056 0.221560 -0.156666 16 1 0 1.257404 0.725963 -1.583333 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 H 1.070000 1.747303 1.747303 0.000000 5 C 2.514809 2.732977 2.732977 3.444314 0.000000 6 H 2.732977 2.514809 3.062243 3.710992 1.070000 7 H 3.444314 3.710992 3.710992 4.262112 1.070000 8 H 2.732977 3.062243 2.514809 3.710992 1.070000 9 C 2.514809 2.732977 3.444314 2.732977 2.514809 10 H 2.732977 3.062243 3.710992 2.514809 3.444314 11 H 3.444314 3.710992 4.262112 3.710992 2.732977 12 H 2.732977 2.514809 3.710992 3.062243 2.732977 13 C 2.514809 3.444314 2.732977 2.732977 2.514809 14 H 2.732977 3.710992 3.062243 2.514809 3.444314 15 H 2.732977 3.710992 2.514809 3.062243 2.732977 16 H 3.444314 4.262112 3.710992 3.710992 2.732977 17 N 1.540000 2.148263 2.148263 2.148263 1.540000 6 7 8 9 10 6 H 0.000000 7 H 1.747303 0.000000 8 H 1.747303 1.747303 0.000000 9 C 2.732977 2.732977 3.444314 0.000000 10 H 3.710992 3.710992 4.262112 1.070000 0.000000 11 H 3.062243 2.514809 3.710992 1.070000 1.747303 12 H 2.514809 3.062243 3.710992 1.070000 1.747303 13 C 3.444314 2.732977 2.732977 2.514809 2.732977 14 H 4.262112 3.710992 3.710992 2.732977 2.514809 15 H 3.710992 3.062243 2.514809 3.444314 3.710992 16 H 3.710992 2.514809 3.062243 2.732977 3.062243 17 N 2.148263 2.148263 2.148263 1.540000 2.148263 11 12 13 14 15 11 H 0.000000 12 H 1.747303 0.000000 13 C 2.732977 3.444314 0.000000 14 H 3.062243 3.710992 1.070000 0.000000 15 H 3.710992 4.262112 1.070000 1.747303 0.000000 16 H 2.514809 3.710992 1.070000 1.747303 1.747303 17 N 2.148263 2.148263 1.540000 2.148263 2.148263 16 17 16 H 0.000000 17 N 2.148263 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 6 0 0.889119 0.889119 0.889119 2 1 0 0.271354 1.506884 1.506884 3 1 0 1.506884 0.271354 1.506884 4 1 0 1.506884 1.506884 0.271354 5 6 0 -0.889119 -0.889119 0.889119 6 1 0 -1.506884 -0.271354 1.506884 7 1 0 -1.506884 -1.506884 0.271354 8 1 0 -0.271354 -1.506884 1.506884 9 6 0 -0.889119 0.889119 -0.889119 10 1 0 -0.271354 1.506884 -1.506884 11 1 0 -1.506884 0.271354 -1.506884 12 1 0 -1.506884 1.506884 -0.271354 13 6 0 0.889119 -0.889119 -0.889119 14 1 0 1.506884 -0.271354 -1.506884 15 1 0 1.506884 -1.506884 -0.271354 16 1 0 0.271354 -1.506884 -1.506884 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4684124 4.4684124 4.4684124 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 210.8243056564 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= 5.60D-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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (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) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A2) (T2) (T2) (T2) (A1) (E) (E) (T1) (T1) (T1) (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 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) = -214.175651426 A.U. after 11 cycles NFock= 11 Conv=0.97D-08 -V/T= 2.0096 ********************************************************************** 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) (E) (E) (T1) (T1) (T1) (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 -- -14.64894 -10.40920 -10.40920 -10.40920 -10.40918 Alpha occ. eigenvalues -- -1.17611 -0.92246 -0.92246 -0.92246 -0.81421 Alpha occ. eigenvalues -- -0.69463 -0.69463 -0.69463 -0.62284 -0.62284 Alpha occ. eigenvalues -- -0.58494 -0.58494 -0.58494 -0.57750 -0.57750 Alpha occ. eigenvalues -- -0.57750 Alpha virt. eigenvalues -- -0.13308 -0.07642 -0.06503 -0.06503 -0.06503 Alpha virt. eigenvalues -- -0.02729 -0.02729 -0.02729 -0.00423 -0.00423 Alpha virt. eigenvalues -- -0.00225 -0.00225 -0.00225 0.04391 0.04391 Alpha virt. eigenvalues -- 0.04391 0.28358 0.28358 0.28358 0.29121 Alpha virt. eigenvalues -- 0.29121 0.35875 0.45572 0.45572 0.45572 Alpha virt. eigenvalues -- 0.55066 0.55066 0.55066 0.63064 0.63064 Alpha virt. eigenvalues -- 0.63064 0.67941 0.67941 0.67941 0.68884 Alpha virt. eigenvalues -- 0.73886 0.74428 0.74428 0.74428 0.75231 Alpha virt. eigenvalues -- 0.75231 0.79521 0.79521 0.79521 1.04327 Alpha virt. eigenvalues -- 1.04327 1.25416 1.25416 1.25416 1.28720 Alpha virt. eigenvalues -- 1.28720 1.28720 1.56825 1.58956 1.58956 Alpha virt. eigenvalues -- 1.58956 1.63148 1.63148 1.66313 1.66313 Alpha virt. eigenvalues -- 1.66313 1.84098 1.84098 1.84098 1.84821 Alpha virt. eigenvalues -- 1.89537 1.89537 1.89537 1.89765 1.94451 Alpha virt. eigenvalues -- 1.94451 1.95062 1.95062 1.95062 2.12426 Alpha virt. eigenvalues -- 2.12426 2.12426 2.22158 2.22158 2.22158 Alpha virt. eigenvalues -- 2.40682 2.40682 2.44534 2.44534 2.44534 Alpha virt. eigenvalues -- 2.50329 2.51640 2.51640 2.51640 2.70666 Alpha virt. eigenvalues -- 2.70666 2.70666 2.72968 2.72968 2.77139 Alpha virt. eigenvalues -- 2.77139 2.77139 3.01245 3.08818 3.08818 Alpha virt. eigenvalues -- 3.08818 3.25135 3.25135 3.25135 3.26951 Alpha virt. eigenvalues -- 3.26951 3.26951 3.35690 3.35690 3.92035 Alpha virt. eigenvalues -- 4.28929 4.32957 4.32957 4.32957 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -14.64894 -10.40920 -10.40920 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0.00001 0.00003 21 3 H 1S -0.00001 0.00013 -0.00006 -0.00006 -0.00015 22 2S -0.00003 0.00203 0.00102 0.00102 0.00115 23 3PX 0.00003 0.00001 0.00009 -0.00002 0.00003 24 3PY 0.00002 -0.00010 -0.00007 -0.00007 -0.00001 25 3PZ 0.00003 0.00001 -0.00002 0.00009 0.00003 26 4 H 1S -0.00001 -0.00006 0.00013 -0.00006 -0.00015 27 2S -0.00003 0.00102 0.00203 0.00102 0.00115 28 3PX 0.00003 0.00009 0.00001 -0.00002 0.00003 29 3PY 0.00003 -0.00002 0.00001 0.00009 0.00003 30 3PZ 0.00002 -0.00007 -0.00010 -0.00007 -0.00001 31 5 C 1S -0.00001 -0.49651 0.49651 -0.49651 0.49636 32 2S -0.00005 -0.02520 0.02520 -0.02520 0.02446 33 2PX 0.00014 -0.00018 0.00018 -0.00034 0.00017 34 2PY 0.00014 -0.00034 0.00018 -0.00018 0.00017 35 2PZ -0.00014 0.00018 -0.00034 0.00018 -0.00017 36 3S -0.00019 0.00867 -0.00867 0.00867 -0.00580 37 3PX -0.00004 -0.00004 0.00004 0.00146 0.00019 38 3PY -0.00004 0.00146 0.00004 -0.00004 0.00019 39 3PZ 0.00004 0.00004 0.00146 0.00004 -0.00019 40 4XX 0.00010 0.00440 -0.00440 0.00448 -0.00463 41 4YY 0.00010 0.00448 -0.00440 0.00440 -0.00463 42 4ZZ 0.00010 0.00440 -0.00448 0.00440 -0.00463 43 4XY 0.00010 0.00008 0.00001 0.00008 -0.00001 44 4XZ -0.00010 0.00001 0.00008 -0.00008 0.00001 45 4YZ -0.00010 -0.00008 0.00008 0.00001 0.00001 46 6 H 1S -0.00001 -0.00013 -0.00006 0.00006 -0.00015 47 2S -0.00003 -0.00203 0.00102 -0.00102 0.00115 48 3PX -0.00003 0.00001 -0.00009 -0.00002 -0.00003 49 3PY -0.00002 -0.00010 0.00007 -0.00007 0.00001 50 3PZ 0.00003 -0.00001 -0.00002 -0.00009 0.00003 51 7 H 1S -0.00001 0.00006 0.00013 0.00006 -0.00015 52 2S -0.00003 -0.00102 0.00203 -0.00102 0.00115 53 3PX -0.00003 0.00009 -0.00001 -0.00002 -0.00003 54 3PY -0.00003 -0.00002 -0.00001 0.00009 -0.00003 55 3PZ 0.00002 0.00007 -0.00010 0.00007 -0.00001 56 8 H 1S -0.00001 0.00006 -0.00006 -0.00013 -0.00015 57 2S -0.00003 -0.00102 0.00102 -0.00203 0.00115 58 3PX -0.00002 -0.00007 0.00007 -0.00010 0.00001 59 3PY -0.00003 -0.00002 -0.00009 0.00001 -0.00003 60 3PZ 0.00003 -0.00009 -0.00002 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-0.00003 81 11 H 1S -0.00001 0.00013 0.00006 0.00006 -0.00015 82 2S -0.00003 0.00203 -0.00102 -0.00102 0.00115 83 3PX -0.00003 -0.00001 0.00009 -0.00002 -0.00003 84 3PY 0.00002 -0.00010 0.00007 0.00007 -0.00001 85 3PZ -0.00003 -0.00001 -0.00002 0.00009 -0.00003 86 12 H 1S -0.00001 -0.00006 -0.00013 0.00006 -0.00015 87 2S -0.00003 0.00102 -0.00203 -0.00102 0.00115 88 3PX -0.00003 -0.00009 0.00001 -0.00002 -0.00003 89 3PY 0.00003 -0.00002 -0.00001 -0.00009 0.00003 90 3PZ -0.00002 0.00007 -0.00010 -0.00007 0.00001 91 13 C 1S -0.00001 -0.49651 -0.49651 0.49651 0.49636 92 2S -0.00005 -0.02520 -0.02520 0.02520 0.02446 93 2PX -0.00014 0.00018 0.00018 -0.00034 -0.00017 94 2PY 0.00014 -0.00034 -0.00018 0.00018 0.00017 95 2PZ 0.00014 -0.00018 -0.00034 0.00018 0.00017 96 3S -0.00019 0.00867 0.00867 -0.00867 -0.00580 97 3PX 0.00004 0.00004 0.00004 0.00146 -0.00019 98 3PY -0.00004 0.00146 -0.00004 0.00004 0.00019 99 3PZ -0.00004 -0.00004 0.00146 0.00004 0.00019 100 4XX 0.00010 0.00440 0.00440 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-0.002404 -0.002404 0.003393 4.904484 0.392625 6 H -0.002404 0.002703 -0.000331 0.000004 0.392625 0.496408 7 H 0.003393 0.000004 0.000004 -0.000165 0.392625 -0.024315 8 H -0.002404 -0.000331 0.002703 0.000004 0.392625 -0.024315 9 C -0.041110 -0.002404 0.003393 -0.002404 -0.041110 -0.002404 10 H -0.002404 -0.000331 0.000004 0.002703 0.003393 0.000004 11 H 0.003393 0.000004 -0.000165 0.000004 -0.002404 -0.000331 12 H -0.002404 0.002703 0.000004 -0.000331 -0.002404 0.002703 13 C -0.041110 0.003393 -0.002404 -0.002404 -0.041110 0.003393 14 H -0.002404 0.000004 -0.000331 0.002703 0.003393 -0.000165 15 H -0.002404 0.000004 0.002703 -0.000331 -0.002404 0.000004 16 H 0.003393 -0.000165 0.000004 0.000004 -0.002404 0.000004 17 N 0.240134 -0.026901 -0.026901 -0.026901 0.240134 -0.026901 7 8 9 10 11 12 1 C 0.003393 -0.002404 -0.041110 -0.002404 0.003393 -0.002404 2 H 0.000004 -0.000331 -0.002404 -0.000331 0.000004 0.002703 3 H 0.000004 0.002703 0.003393 0.000004 -0.000165 0.000004 4 H -0.000165 0.000004 -0.002404 0.002703 0.000004 -0.000331 5 C 0.392625 0.392625 -0.041110 0.003393 -0.002404 -0.002404 6 H -0.024315 -0.024315 -0.002404 0.000004 -0.000331 0.002703 7 H 0.496408 -0.024315 -0.002404 0.000004 0.002703 -0.000331 8 H -0.024315 0.496408 0.003393 -0.000165 0.000004 0.000004 9 C -0.002404 0.003393 4.904484 0.392625 0.392625 0.392625 10 H 0.000004 -0.000165 0.392625 0.496408 -0.024315 -0.024315 11 H 0.002703 0.000004 0.392625 -0.024315 0.496408 -0.024315 12 H -0.000331 0.000004 0.392625 -0.024315 -0.024315 0.496408 13 C -0.002404 -0.002404 -0.041110 -0.002404 -0.002404 0.003393 14 H 0.000004 0.000004 -0.002404 0.002703 -0.000331 0.000004 15 H -0.000331 0.002703 0.003393 0.000004 0.000004 -0.000165 16 H 0.002703 -0.000331 -0.002404 -0.000331 0.002703 0.000004 17 N -0.026901 -0.026901 0.240134 -0.026901 -0.026901 -0.026901 13 14 15 16 17 1 C -0.041110 -0.002404 -0.002404 0.003393 0.240134 2 H 0.003393 0.000004 0.000004 -0.000165 -0.026901 3 H -0.002404 -0.000331 0.002703 0.000004 -0.026901 4 H -0.002404 0.002703 -0.000331 0.000004 -0.026901 5 C -0.041110 0.003393 -0.002404 -0.002404 0.240134 6 H 0.003393 -0.000165 0.000004 0.000004 -0.026901 7 H -0.002404 0.000004 -0.000331 0.002703 -0.026901 8 H -0.002404 0.000004 0.002703 -0.000331 -0.026901 9 C -0.041110 -0.002404 0.003393 -0.002404 0.240134 10 H -0.002404 0.002703 0.000004 -0.000331 -0.026901 11 H -0.002404 -0.000331 0.000004 0.002703 -0.026901 12 H 0.003393 0.000004 -0.000165 0.000004 -0.026901 13 C 4.904484 0.392625 0.392625 0.392625 0.240134 14 H 0.392625 0.496408 -0.024315 -0.024315 -0.026901 15 H 0.392625 -0.024315 0.496408 -0.024315 -0.026901 16 H 0.392625 -0.024315 -0.024315 0.496408 -0.026901 17 N 0.240134 -0.026901 -0.026901 -0.026901 6.782420 Mulliken charges: 1 1 C -0.194915 2 H 0.183317 3 H 0.183317 4 H 0.183317 5 C -0.194915 6 H 0.183317 7 H 0.183317 8 H 0.183317 9 C -0.194915 10 H 0.183317 11 H 0.183317 12 H 0.183317 13 C -0.194915 14 H 0.183317 15 H 0.183317 16 H 0.183317 17 N -0.420146 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.355037 5 C 0.355037 9 C 0.355037 13 C 0.355037 17 N -0.420146 Electronic spatial extent (au): = 457.7290 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= -25.4224 YY= -25.4224 ZZ= -25.4224 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= 1.9201 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -183.3040 YYYY= -183.3040 ZZZZ= -183.3040 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -54.4220 XXZZ= -54.4220 YYZZ= -54.4220 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.108243056564D+02 E-N=-9.072950080812D+02 KE= 2.121350810339D+02 Symmetry A KE= 8.629105317454D+01 Symmetry B1 KE= 4.194800928645D+01 Symmetry B2 KE= 4.194800928645D+01 Symmetry B3 KE= 4.194800928645D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.648942 21.962559 2 (T2)--O -10.409198 15.883702 3 (T2)--O -10.409198 15.883702 4 (T2)--O -10.409198 15.883702 5 (A1)--O -10.409180 15.879830 6 (A1)--O -1.176105 1.761995 7 (T2)--O -0.922458 1.415490 8 (T2)--O -0.922458 1.415490 9 (T2)--O -0.922458 1.415490 10 (A1)--O -0.814206 1.508119 11 (T2)--O -0.694627 1.199425 12 (T2)--O -0.694627 1.199425 13 (T2)--O -0.694627 1.199425 14 (E)--O -0.622837 1.016512 15 (E)--O -0.622837 1.016512 16 (T1)--O -0.584938 1.130341 17 (T1)--O -0.584938 1.130341 18 (T1)--O -0.584938 1.130341 19 (T2)--O -0.577503 1.345047 20 (T2)--O -0.577503 1.345047 21 (T2)--O -0.577503 1.345047 22 (A1)--V -0.133078 1.288903 23 (A1)--V -0.076419 1.730268 24 (T2)--V -0.065033 1.501866 25 (T2)--V -0.065033 1.501866 26 (T2)--V -0.065033 1.501866 27 (T2)--V -0.027293 1.280237 28 (T2)--V -0.027293 1.280237 29 (T2)--V -0.027293 1.280237 30 (E)--V -0.004226 0.905083 31 (E)--V -0.004226 0.905083 32 (T2)--V -0.002250 1.132388 33 (T2)--V -0.002250 1.132388 34 (T2)--V -0.002250 1.132388 35 (T1)--V 0.043905 1.057531 36 (T1)--V 0.043905 1.057531 37 (T1)--V 0.043905 1.057531 38 (T2)--V 0.283578 1.780132 39 (T2)--V 0.283578 1.780132 40 (T2)--V 0.283578 1.780132 41 (E)--V 0.291212 1.596990 42 (E)--V 0.291212 1.596990 43 (A1)--V 0.358749 2.423919 44 (T2)--V 0.455718 1.838823 45 (T2)--V 0.455718 1.838823 46 (T2)--V 0.455718 1.838823 47 (T2)--V 0.550656 2.637476 48 (T2)--V 0.550656 2.637476 49 (T2)--V 0.550656 2.637476 50 (T1)--V 0.630644 2.062727 51 (T1)--V 0.630644 2.062727 52 (T1)--V 0.630644 2.062727 53 (T1)--V 0.679414 2.180505 54 (T1)--V 0.679414 2.180505 55 (T1)--V 0.679414 2.180505 56 (A1)--V 0.688842 2.317926 57 (A1)--V 0.738863 2.174530 58 (T2)--V 0.744284 2.544195 59 (T2)--V 0.744284 2.544195 60 (T2)--V 0.744284 2.544195 61 (E)--V 0.752313 2.442991 62 (E)--V 0.752313 2.442991 63 (T2)--V 0.795207 2.569432 64 (T2)--V 0.795207 2.569432 65 (T2)--V 0.795207 2.569432 66 (E)--V 1.043271 2.353738 67 (E)--V 1.043271 2.353738 68 (T2)--V 1.254160 2.457049 69 (T2)--V 1.254160 2.457049 70 (T2)--V 1.254160 2.457049 71 (T1)--V 1.287204 2.543633 72 (T1)--V 1.287204 2.543633 73 (T1)--V 1.287204 2.543633 74 (A1)--V 1.568255 3.294758 75 (T2)--V 1.589555 3.108812 76 (T2)--V 1.589555 3.108812 77 (T2)--V 1.589555 3.108812 78 (E)--V 1.631480 2.938006 79 (E)--V 1.631480 2.938006 80 (T2)--V 1.663129 3.347674 81 (T2)--V 1.663129 3.347674 82 (T2)--V 1.663129 3.347674 83 (T1)--V 1.840980 2.877876 84 (T1)--V 1.840980 2.877876 85 (T1)--V 1.840980 2.877876 86 (A2)--V 1.848208 2.850826 87 (T2)--V 1.895367 3.233694 88 (T2)--V 1.895367 3.233694 89 (T2)--V 1.895367 3.233694 90 (A1)--V 1.897649 3.598899 91 (E)--V 1.944509 3.157398 92 (E)--V 1.944509 3.157398 93 (T1)--V 1.950615 3.282765 94 (T1)--V 1.950615 3.282765 95 (T1)--V 1.950615 3.282765 96 (T2)--V 2.124263 3.481381 97 (T2)--V 2.124263 3.481381 98 (T2)--V 2.124263 3.481381 99 (T1)--V 2.221584 3.343099 100 (T1)--V 2.221584 3.343099 101 (T1)--V 2.221584 3.343099 102 (E)--V 2.406819 3.704501 103 (E)--V 2.406819 3.704501 104 (T2)--V 2.445338 3.717560 105 (T2)--V 2.445338 3.717560 106 (T2)--V 2.445338 3.717560 107 (A1)--V 2.503286 3.605779 108 (T2)--V 2.516404 3.743873 109 (T2)--V 2.516404 3.743873 110 (T2)--V 2.516404 3.743873 111 (T1)--V 2.706662 3.837881 112 (T1)--V 2.706662 3.837881 113 (T1)--V 2.706662 3.837881 114 (E)--V 2.729678 4.005889 115 (E)--V 2.729678 4.005889 116 (T2)--V 2.771385 4.166921 117 (T2)--V 2.771385 4.166921 118 (T2)--V 2.771385 4.166921 119 (A1)--V 3.012450 5.017144 120 (T2)--V 3.088177 5.030562 121 (T2)--V 3.088177 5.030562 122 (T2)--V 3.088177 5.030562 123 (T1)--V 3.251353 5.170967 124 (T1)--V 3.251353 5.170967 125 (T1)--V 3.251353 5.170967 126 (T2)--V 3.269506 5.195342 127 (T2)--V 3.269506 5.195342 128 (T2)--V 3.269506 5.195342 129 (E)--V 3.356898 5.252336 130 (E)--V 3.356898 5.252336 131 (A1)--V 3.920355 10.405362 132 (A1)--V 4.289292 10.110366 133 (T2)--V 4.329575 10.101163 134 (T2)--V 4.329575 10.101163 135 (T2)--V 4.329575 10.101163 Total kinetic energy from orbitals= 2.121350810339D+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: Fiw17_Optimisation_frequency_MO 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 C 1 S Cor( 1S) 1.99943 -10.28591 2 C 1 S Val( 2S) 1.11102 -0.46572 3 C 1 S Ryd( 3S) 0.00122 1.10799 4 C 1 S Ryd( 4S) 0.00001 4.11972 5 C 1 px Val( 2p) 1.11512 -0.28119 6 C 1 px Ryd( 3p) 0.00274 0.47893 7 C 1 py Val( 2p) 1.11512 -0.28119 8 C 1 py Ryd( 3p) 0.00274 0.47893 9 C 1 pz Val( 2p) 1.11512 -0.28119 10 C 1 pz Ryd( 3p) 0.00274 0.47893 11 C 1 dxy Ryd( 3d) 0.00112 2.28387 12 C 1 dxz Ryd( 3d) 0.00112 2.28387 13 C 1 dyz Ryd( 3d) 0.00112 2.28387 14 C 1 dx2y2 Ryd( 3d) 0.00013 1.85917 15 C 1 dz2 Ryd( 3d) 0.00013 1.85917 16 H 2 S Val( 1S) 0.73448 -0.07590 17 H 2 S Ryd( 2S) 0.00050 0.46272 18 H 2 px Ryd( 2p) 0.00012 2.37284 19 H 2 py Ryd( 2p) 0.00019 2.40115 20 H 2 pz Ryd( 2p) 0.00019 2.40115 21 H 3 S Val( 1S) 0.73448 -0.07590 22 H 3 S Ryd( 2S) 0.00050 0.46272 23 H 3 px Ryd( 2p) 0.00019 2.40115 24 H 3 py Ryd( 2p) 0.00012 2.37284 25 H 3 pz Ryd( 2p) 0.00019 2.40115 26 H 4 S Val( 1S) 0.73448 -0.07590 27 H 4 S Ryd( 2S) 0.00050 0.46272 28 H 4 px Ryd( 2p) 0.00019 2.40115 29 H 4 py Ryd( 2p) 0.00019 2.40115 30 H 4 pz Ryd( 2p) 0.00012 2.37284 31 C 5 S Cor( 1S) 1.99943 -10.28591 32 C 5 S Val( 2S) 1.11102 -0.46572 33 C 5 S Ryd( 3S) 0.00122 1.10799 34 C 5 S Ryd( 4S) 0.00001 4.11972 35 C 5 px Val( 2p) 1.11512 -0.28119 36 C 5 px Ryd( 3p) 0.00274 0.47893 37 C 5 py Val( 2p) 1.11512 -0.28119 38 C 5 py Ryd( 3p) 0.00274 0.47893 39 C 5 pz Val( 2p) 1.11512 -0.28119 40 C 5 pz Ryd( 3p) 0.00274 0.47893 41 C 5 dxy Ryd( 3d) 0.00112 2.28387 42 C 5 dxz Ryd( 3d) 0.00112 2.28387 43 C 5 dyz Ryd( 3d) 0.00112 2.28387 44 C 5 dx2y2 Ryd( 3d) 0.00013 1.85917 45 C 5 dz2 Ryd( 3d) 0.00013 1.85917 46 H 6 S Val( 1S) 0.73448 -0.07590 47 H 6 S Ryd( 2S) 0.00050 0.46272 48 H 6 px Ryd( 2p) 0.00019 2.40115 49 H 6 py Ryd( 2p) 0.00012 2.37284 50 H 6 pz Ryd( 2p) 0.00019 2.40115 51 H 7 S Val( 1S) 0.73448 -0.07590 52 H 7 S Ryd( 2S) 0.00050 0.46272 53 H 7 px Ryd( 2p) 0.00019 2.40115 54 H 7 py Ryd( 2p) 0.00019 2.40115 55 H 7 pz Ryd( 2p) 0.00012 2.37284 56 H 8 S Val( 1S) 0.73448 -0.07590 57 H 8 S Ryd( 2S) 0.00050 0.46272 58 H 8 px Ryd( 2p) 0.00012 2.37284 59 H 8 py Ryd( 2p) 0.00019 2.40115 60 H 8 pz Ryd( 2p) 0.00019 2.40115 61 C 9 S Cor( 1S) 1.99943 -10.28591 62 C 9 S Val( 2S) 1.11102 -0.46572 63 C 9 S Ryd( 3S) 0.00122 1.10799 64 C 9 S Ryd( 4S) 0.00001 4.11972 65 C 9 px Val( 2p) 1.11512 -0.28119 66 C 9 px Ryd( 3p) 0.00274 0.47893 67 C 9 py Val( 2p) 1.11512 -0.28119 68 C 9 py Ryd( 3p) 0.00274 0.47893 69 C 9 pz Val( 2p) 1.11512 -0.28119 70 C 9 pz Ryd( 3p) 0.00274 0.47893 71 C 9 dxy Ryd( 3d) 0.00112 2.28387 72 C 9 dxz Ryd( 3d) 0.00112 2.28387 73 C 9 dyz Ryd( 3d) 0.00112 2.28387 74 C 9 dx2y2 Ryd( 3d) 0.00013 1.85917 75 C 9 dz2 Ryd( 3d) 0.00013 1.85917 76 H 10 S Val( 1S) 0.73448 -0.07590 77 H 10 S Ryd( 2S) 0.00050 0.46272 78 H 10 px Ryd( 2p) 0.00012 2.37284 79 H 10 py Ryd( 2p) 0.00019 2.40115 80 H 10 pz Ryd( 2p) 0.00019 2.40115 81 H 11 S Val( 1S) 0.73448 -0.07590 82 H 11 S Ryd( 2S) 0.00050 0.46272 83 H 11 px Ryd( 2p) 0.00019 2.40115 84 H 11 py Ryd( 2p) 0.00012 2.37284 85 H 11 pz Ryd( 2p) 0.00019 2.40115 86 H 12 S Val( 1S) 0.73448 -0.07590 87 H 12 S Ryd( 2S) 0.00050 0.46272 88 H 12 px Ryd( 2p) 0.00019 2.40115 89 H 12 py Ryd( 2p) 0.00019 2.40115 90 H 12 pz Ryd( 2p) 0.00012 2.37284 91 C 13 S Cor( 1S) 1.99943 -10.28591 92 C 13 S Val( 2S) 1.11102 -0.46572 93 C 13 S Ryd( 3S) 0.00122 1.10799 94 C 13 S Ryd( 4S) 0.00001 4.11972 95 C 13 px Val( 2p) 1.11512 -0.28119 96 C 13 px Ryd( 3p) 0.00274 0.47893 97 C 13 py Val( 2p) 1.11512 -0.28119 98 C 13 py Ryd( 3p) 0.00274 0.47893 99 C 13 pz Val( 2p) 1.11512 -0.28119 100 C 13 pz Ryd( 3p) 0.00274 0.47893 101 C 13 dxy Ryd( 3d) 0.00112 2.28387 102 C 13 dxz Ryd( 3d) 0.00112 2.28387 103 C 13 dyz Ryd( 3d) 0.00112 2.28387 104 C 13 dx2y2 Ryd( 3d) 0.00013 1.85917 105 C 13 dz2 Ryd( 3d) 0.00013 1.85917 106 H 14 S Val( 1S) 0.73448 -0.07590 107 H 14 S Ryd( 2S) 0.00050 0.46272 108 H 14 px Ryd( 2p) 0.00019 2.40115 109 H 14 py Ryd( 2p) 0.00012 2.37284 110 H 14 pz Ryd( 2p) 0.00019 2.40115 111 H 15 S Val( 1S) 0.73448 -0.07590 112 H 15 S Ryd( 2S) 0.00050 0.46272 113 H 15 px Ryd( 2p) 0.00019 2.40115 114 H 15 py Ryd( 2p) 0.00019 2.40115 115 H 15 pz Ryd( 2p) 0.00012 2.37284 116 H 16 S Val( 1S) 0.73448 -0.07590 117 H 16 S Ryd( 2S) 0.00050 0.46272 118 H 16 px Ryd( 2p) 0.00012 2.37284 119 H 16 py Ryd( 2p) 0.00019 2.40115 120 H 16 pz Ryd( 2p) 0.00019 2.40115 121 N 17 S Cor( 1S) 1.99955 -14.49161 122 N 17 S Val( 2S) 1.28334 -0.82639 123 N 17 S Ryd( 3S) 0.00061 1.55717 124 N 17 S Ryd( 4S) 0.00000 3.79761 125 N 17 px Val( 2p) 1.33668 -0.48680 126 N 17 px Ryd( 3p) 0.00028 0.78795 127 N 17 py Val( 2p) 1.33668 -0.48680 128 N 17 py Ryd( 3p) 0.00028 0.78795 129 N 17 pz Val( 2p) 1.33668 -0.48680 130 N 17 pz Ryd( 3p) 0.00028 0.78795 131 N 17 dxy Ryd( 3d) 0.00105 2.10398 132 N 17 dxz Ryd( 3d) 0.00105 2.10398 133 N 17 dyz Ryd( 3d) 0.00105 2.10398 134 N 17 dx2y2 Ryd( 3d) 0.00060 1.69483 135 N 17 dz2 Ryd( 3d) 0.00060 1.69483 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.46889 1.99943 4.45638 0.01308 6.46889 H 2 0.26452 0.00000 0.73448 0.00100 0.73548 H 3 0.26452 0.00000 0.73448 0.00100 0.73548 H 4 0.26452 0.00000 0.73448 0.00100 0.73548 C 5 -0.46889 1.99943 4.45638 0.01308 6.46889 H 6 0.26452 0.00000 0.73448 0.00100 0.73548 H 7 0.26452 0.00000 0.73448 0.00100 0.73548 H 8 0.26452 0.00000 0.73448 0.00100 0.73548 C 9 -0.46889 1.99943 4.45638 0.01308 6.46889 H 10 0.26452 0.00000 0.73448 0.00100 0.73548 H 11 0.26452 0.00000 0.73448 0.00100 0.73548 H 12 0.26452 0.00000 0.73448 0.00100 0.73548 C 13 -0.46889 1.99943 4.45638 0.01308 6.46889 H 14 0.26452 0.00000 0.73448 0.00100 0.73548 H 15 0.26452 0.00000 0.73448 0.00100 0.73548 H 16 0.26452 0.00000 0.73448 0.00100 0.73548 N 17 -0.29873 1.99955 5.29338 0.00579 7.29873 ======================================================================= * Total * 1.00000 9.99729 31.93266 0.07005 42.00000 Natural Population -------------------------------------------------------- Core 9.99729 ( 99.9729% of 10) Valence 31.93266 ( 99.7896% of 32) Natural Minimal Basis 41.92995 ( 99.8332% of 42) Natural Rydberg Basis 0.07005 ( 0.1668% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.11)2p( 3.35)3p( 0.01) H 2 1S( 0.73) H 3 1S( 0.73) H 4 1S( 0.73) C 5 [core]2S( 1.11)2p( 3.35)3p( 0.01) H 6 1S( 0.73) H 7 1S( 0.73) H 8 1S( 0.73) C 9 [core]2S( 1.11)2p( 3.35)3p( 0.01) H 10 1S( 0.73) H 11 1S( 0.73) H 12 1S( 0.73) C 13 [core]2S( 1.11)2p( 3.35)3p( 0.01) H 14 1S( 0.73) H 15 1S( 0.73) H 16 1S( 0.73) N 17 [core]2S( 1.28)2p( 4.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 41.84582 0.15418 5 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99727 ( 99.973% of 10) Valence Lewis 31.84855 ( 99.527% of 32) ================== ============================ Total Lewis 41.84582 ( 99.633% of 42) ----------------------------------------------------- Valence non-Lewis 0.11352 ( 0.270% of 42) Rydberg non-Lewis 0.04067 ( 0.097% of 42) ================== ============================ Total non-Lewis 0.15418 ( 0.367% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99177) BD ( 1) C 1 - H 2 ( 63.23%) 0.7952* C 1 s( 26.65%)p 2.75( 73.30%)d 0.00( 0.05%) 0.0000 0.5162 0.0030 -0.0003 -0.5177 0.0219 0.4819 0.0067 0.4819 0.0067 -0.0140 -0.0140 0.0110 0.0023 -0.0013 ( 36.77%) 0.6064* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0004 0.0100 -0.0145 -0.0145 2. (1.99177) BD ( 1) C 1 - H 3 ( 63.23%) 0.7952* C 1 s( 26.65%)p 2.75( 73.30%)d 0.00( 0.05%) 0.0000 0.5162 0.0030 -0.0003 0.4819 0.0067 -0.5177 0.0219 0.4819 0.0067 -0.0140 0.0110 -0.0140 -0.0023 -0.0013 ( 36.77%) 0.6064* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0004 -0.0145 0.0100 -0.0145 3. (1.99177) BD ( 1) C 1 - H 4 ( 63.23%) 0.7952* C 1 s( 26.65%)p 2.75( 73.30%)d 0.00( 0.05%) 0.0000 0.5162 0.0030 -0.0003 0.4819 0.0067 0.4819 0.0067 -0.5177 0.0219 0.0110 -0.0140 -0.0140 0.0000 0.0026 ( 36.77%) 0.6064* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0004 -0.0145 -0.0145 0.0100 4. (1.98684) BD ( 1) C 1 - N 17 ( 33.65%) 0.5801* C 1 s( 20.08%)p 3.97( 79.77%)d 0.01( 0.16%) 0.0003 0.4475 -0.0222 0.0016 -0.5153 -0.0177 -0.5153 -0.0177 -0.5153 -0.0177 0.0229 0.0229 0.0229 0.0000 0.0000 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0006 0.0000 0.4999 -0.0002 0.4999 -0.0002 0.4999 -0.0002 0.0106 0.0106 0.0106 0.0000 0.0000 5. (1.99177) BD ( 1) C 5 - H 6 ( 63.23%) 0.7952* C 5 s( 26.65%)p 2.75( 73.30%)d 0.00( 0.05%) 0.0000 -0.5162 -0.0030 0.0003 0.4819 0.0067 -0.5177 0.0219 -0.4819 -0.0067 0.0140 0.0110 -0.0140 0.0023 0.0013 ( 36.77%) 0.6064* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0004 -0.0145 0.0100 0.0145 6. (1.99177) BD ( 1) C 5 - H 7 ( 63.23%) 0.7952* C 5 s( 26.65%)p 2.75( 73.30%)d 0.00( 0.05%) 0.0000 -0.5162 -0.0030 0.0003 0.4819 0.0067 0.4819 0.0067 0.5177 -0.0219 -0.0110 -0.0140 -0.0140 0.0000 -0.0026 ( 36.77%) 0.6064* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0004 -0.0145 -0.0145 -0.0100 7. (1.99177) BD ( 1) C 5 - H 8 ( 63.23%) 0.7952* C 5 s( 26.65%)p 2.75( 73.30%)d 0.00( 0.05%) 0.0000 -0.5162 -0.0030 0.0003 -0.5177 0.0219 0.4819 0.0067 -0.4819 -0.0067 0.0140 -0.0140 0.0110 -0.0023 0.0013 ( 36.77%) 0.6064* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0004 0.0100 -0.0145 0.0145 8. (1.98684) BD ( 1) C 5 - N 17 ( 33.65%) 0.5801* C 5 s( 20.08%)p 3.97( 79.77%)d 0.01( 0.16%) 0.0003 0.4475 -0.0222 0.0016 0.5153 0.0177 0.5153 0.0177 -0.5153 -0.0177 0.0229 -0.0229 -0.0229 0.0000 0.0000 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0006 0.0000 -0.4999 0.0002 -0.4999 0.0002 0.4999 -0.0002 0.0106 -0.0106 -0.0106 0.0000 0.0000 9. (1.99177) BD ( 1) C 9 - H 10 ( 63.23%) 0.7952* C 9 s( 26.65%)p 2.75( 73.30%)d 0.00( 0.05%) 0.0000 0.5162 0.0030 -0.0003 0.5177 -0.0219 0.4819 0.0067 -0.4819 -0.0067 0.0140 -0.0140 -0.0110 0.0023 -0.0013 ( 36.77%) 0.6064* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0004 -0.0100 -0.0145 0.0145 10. (1.99177) BD ( 1) C 9 - H 11 ( 63.23%) 0.7952* C 9 s( 26.65%)p 2.75( 73.30%)d 0.00( 0.05%) 0.0000 -0.5162 -0.0030 0.0003 0.4819 0.0067 0.5177 -0.0219 0.4819 0.0067 -0.0140 -0.0110 -0.0140 0.0023 0.0013 ( 36.77%) 0.6064* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0004 -0.0145 -0.0100 -0.0145 11. (1.99177) BD ( 1) C 9 - H 12 ( 63.23%) 0.7952* C 9 s( 26.65%)p 2.75( 73.30%)d 0.00( 0.05%) 0.0000 -0.5162 -0.0030 0.0003 0.4819 0.0067 -0.4819 -0.0067 -0.5177 0.0219 0.0110 0.0140 -0.0140 0.0000 -0.0026 ( 36.77%) 0.6064* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0004 -0.0145 0.0145 0.0100 12. (1.98684) BD ( 1) C 9 - N 17 ( 33.65%) 0.5801* C 9 s( 20.08%)p 3.97( 79.77%)d 0.01( 0.16%) 0.0003 0.4475 -0.0222 0.0016 0.5153 0.0177 -0.5153 -0.0177 0.5153 0.0177 -0.0229 0.0229 -0.0229 0.0000 0.0000 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0006 0.0000 -0.4999 0.0002 0.4999 -0.0002 -0.4999 0.0002 -0.0106 0.0106 -0.0106 0.0000 0.0000 13. (1.99177) BD ( 1) C 13 - H 14 ( 63.23%) 0.7952* C 13 s( 26.65%)p 2.75( 73.30%)d 0.00( 0.05%) 0.0000 0.5162 0.0030 -0.0003 0.4819 0.0067 0.5177 -0.0219 -0.4819 -0.0067 0.0140 -0.0110 -0.0140 -0.0023 -0.0013 ( 36.77%) 0.6064* H 14 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0004 -0.0145 -0.0100 0.0145 14. (1.99177) BD ( 1) C 13 - H 15 ( 63.23%) 0.7952* C 13 s( 26.65%)p 2.75( 73.30%)d 0.00( 0.05%) 0.0000 0.5162 0.0030 -0.0003 0.4819 0.0067 -0.4819 -0.0067 0.5177 -0.0219 -0.0110 0.0140 -0.0140 0.0000 0.0026 ( 36.77%) 0.6064* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0004 -0.0145 0.0145 -0.0100 15. (1.99177) BD ( 1) C 13 - H 16 ( 63.23%) 0.7952* C 13 s( 26.65%)p 2.75( 73.30%)d 0.00( 0.05%) 0.0000 -0.5162 -0.0030 0.0003 0.5177 -0.0219 0.4819 0.0067 0.4819 0.0067 -0.0140 -0.0140 -0.0110 -0.0023 0.0013 ( 36.77%) 0.6064* H 16 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0004 -0.0100 -0.0145 -0.0145 16. (1.98684) BD ( 1) C 13 - N 17 ( 33.65%) 0.5801* C 13 s( 20.08%)p 3.97( 79.77%)d 0.01( 0.16%) 0.0003 0.4475 -0.0222 0.0016 -0.5153 -0.0177 0.5153 0.0177 0.5153 0.0177 -0.0229 -0.0229 0.0229 0.0000 0.0000 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0006 0.0000 0.4999 -0.0002 -0.4999 0.0002 -0.4999 0.0002 -0.0106 -0.0106 0.0106 0.0000 0.0000 17. (1.99943) CR ( 1) C 1 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 18. (1.99943) CR ( 1) C 5 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. (1.99943) CR ( 1) C 9 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. (1.99943) CR ( 1) C 13 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. (1.99955) CR ( 1) N 17 s(100.00%) 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 0.0000 0.0000 22. (0.00281) RY*( 1) C 1 s( 0.00%)p 1.00( 90.64%)d 0.10( 9.36%) 0.0000 0.0000 0.0000 0.0000 -0.0141 -0.6792 0.0138 0.6667 0.0003 0.0125 0.0031 0.1653 -0.1684 0.1945 -0.0031 23. (0.00281) RY*( 2) C 1 s( 0.00%)p 1.00( 90.64%)d 0.10( 9.36%) 0.0000 0.0000 0.0000 0.0000 -0.0078 -0.3777 -0.0083 -0.3993 0.0161 0.7771 0.1927 -0.0990 -0.0937 -0.0031 -0.1945 24. (0.00141) RY*( 3) C 1 s( 60.68%)p 0.63( 37.94%)d 0.02( 1.38%) 0.0000 -0.0071 0.7789 -0.0009 -0.0225 0.3549 -0.0225 0.3549 -0.0225 0.3549 0.0678 0.0678 0.0678 0.0000 0.0000 25. (0.00019) RY*( 4) C 1 s( 38.92%)p 1.53( 59.62%)d 0.04( 1.46%) 0.0000 0.0166 0.5924 0.1948 0.0149 -0.4455 0.0149 -0.4455 0.0149 -0.4455 0.0698 0.0698 0.0698 0.0000 0.0000 26. (0.00001) RY*( 5) C 1 s( 1.71%)p 2.31( 3.95%)d55.31( 94.35%) 27. (0.00001) RY*( 6) C 1 s( 1.68%)p 2.36( 3.98%)d56.01( 94.34%) 28. (0.00001) RY*( 7) C 1 s( 1.68%)p 2.37( 3.99%)d56.09( 94.33%) 29. (0.00001) RY*( 8) C 1 s( 0.00%)p 1.00( 3.56%)d27.06( 96.44%) 30. (0.00001) RY*( 9) C 1 s( 0.00%)p 1.00( 3.56%)d27.06( 96.44%) 31. (0.00000) RY*(10) C 1 s( 95.31%)p 0.03( 2.44%)d 0.02( 2.25%) 32. (0.00050) RY*( 1) H 2 s( 99.85%)p 0.00( 0.15%) 0.0005 0.9992 -0.0118 0.0264 0.0264 33. (0.00007) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 34. (0.00005) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 35. (0.00000) RY*( 4) H 2 s( 0.20%)p99.99( 99.80%) 36. (0.00050) RY*( 1) H 3 s( 99.85%)p 0.00( 0.15%) 0.0005 0.9992 0.0264 -0.0118 0.0264 37. (0.00007) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 38. (0.00005) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 39. (0.00000) RY*( 4) H 3 s( 0.20%)p99.99( 99.80%) 40. (0.00050) RY*( 1) H 4 s( 99.85%)p 0.00( 0.15%) 0.0005 0.9992 0.0264 0.0264 -0.0118 41. (0.00007) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 42. (0.00005) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 43. (0.00000) RY*( 4) H 4 s( 0.20%)p99.99( 99.80%) 44. (0.00281) RY*( 1) C 5 s( 0.00%)p 1.00( 90.64%)d 0.10( 9.36%) 0.0000 0.0000 0.0000 0.0000 -0.0141 -0.6792 0.0138 0.6667 -0.0003 -0.0125 -0.0031 0.1653 -0.1684 -0.1945 0.0031 45. (0.00281) RY*( 2) C 5 s( 0.00%)p 1.00( 90.64%)d 0.10( 9.36%) 0.0000 0.0000 0.0000 0.0000 0.0078 0.3777 0.0083 0.3993 0.0161 0.7771 0.1927 0.0990 0.0937 -0.0031 -0.1945 46. (0.00141) RY*( 3) C 5 s( 60.68%)p 0.63( 37.94%)d 0.02( 1.38%) 0.0000 -0.0071 0.7789 -0.0009 0.0225 -0.3549 0.0225 -0.3549 -0.0225 0.3549 0.0678 -0.0678 -0.0678 0.0000 0.0000 47. (0.00019) RY*( 4) C 5 s( 38.92%)p 1.53( 59.62%)d 0.04( 1.46%) 0.0000 0.0166 0.5924 0.1948 -0.0149 0.4455 -0.0149 0.4455 0.0149 -0.4455 0.0698 -0.0698 -0.0698 0.0000 0.0000 48. (0.00001) RY*( 5) C 5 s( 1.71%)p 2.31( 3.95%)d55.31( 94.35%) 49. (0.00001) RY*( 6) C 5 s( 1.68%)p 2.36( 3.98%)d56.01( 94.34%) 50. (0.00001) RY*( 7) C 5 s( 1.68%)p 2.37( 3.99%)d56.09( 94.33%) 51. (0.00001) RY*( 8) C 5 s( 0.00%)p 1.00( 3.56%)d27.06( 96.44%) 52. (0.00001) RY*( 9) C 5 s( 0.00%)p 1.00( 3.56%)d27.06( 96.44%) 53. (0.00000) RY*(10) C 5 s( 95.31%)p 0.03( 2.44%)d 0.02( 2.25%) 54. (0.00050) RY*( 1) H 6 s( 99.85%)p 0.00( 0.15%) 0.0005 0.9992 -0.0264 0.0118 0.0264 55. (0.00007) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 56. (0.00005) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 57. (0.00000) RY*( 4) H 6 s( 0.20%)p99.99( 99.80%) 58. (0.00050) RY*( 1) H 7 s( 99.85%)p 0.00( 0.15%) 0.0005 0.9992 -0.0264 -0.0264 -0.0118 59. (0.00007) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 60. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 61. (0.00000) RY*( 4) H 7 s( 0.20%)p99.99( 99.80%) 62. (0.00050) RY*( 1) H 8 s( 99.85%)p 0.00( 0.15%) 0.0005 0.9992 0.0118 -0.0264 0.0264 63. (0.00007) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 64. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 65. (0.00000) RY*( 4) H 8 s( 0.20%)p99.99( 99.80%) 66. (0.00281) RY*( 1) C 9 s( 0.00%)p 1.00( 90.64%)d 0.10( 9.36%) 0.0000 0.0000 0.0000 0.0000 0.0141 0.6792 0.0138 0.6667 -0.0003 -0.0125 -0.0031 0.1653 0.1684 0.1945 -0.0031 67. (0.00281) RY*( 2) C 9 s( 0.00%)p 1.00( 90.64%)d 0.10( 9.36%) 0.0000 0.0000 0.0000 0.0000 -0.0078 -0.3777 0.0083 0.3993 0.0161 0.7771 0.1927 0.0990 -0.0937 0.0031 0.1945 68. (0.00141) RY*( 3) C 9 s( 60.68%)p 0.63( 37.94%)d 0.02( 1.38%) 0.0000 -0.0071 0.7789 -0.0009 0.0225 -0.3549 -0.0225 0.3549 0.0225 -0.3549 -0.0678 0.0678 -0.0678 0.0000 0.0000 69. (0.00019) RY*( 4) C 9 s( 38.92%)p 1.53( 59.62%)d 0.04( 1.46%) 0.0000 0.0166 0.5924 0.1948 -0.0149 0.4455 0.0149 -0.4455 -0.0149 0.4455 -0.0698 0.0698 -0.0698 0.0000 0.0000 70. (0.00001) RY*( 5) C 9 s( 1.71%)p 2.31( 3.95%)d55.31( 94.35%) 71. (0.00001) RY*( 6) C 9 s( 1.68%)p 2.36( 3.98%)d56.01( 94.34%) 72. (0.00001) RY*( 7) C 9 s( 1.68%)p 2.37( 3.99%)d56.09( 94.33%) 73. (0.00001) RY*( 8) C 9 s( 0.00%)p 1.00( 3.56%)d27.06( 96.44%) 74. (0.00001) RY*( 9) C 9 s( 0.00%)p 1.00( 3.56%)d27.06( 96.44%) 75. (0.00000) RY*(10) C 9 s( 95.31%)p 0.03( 2.44%)d 0.02( 2.25%) 76. (0.00050) RY*( 1) H 10 s( 99.85%)p 0.00( 0.15%) 0.0005 0.9992 0.0118 0.0264 -0.0264 77. (0.00007) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 78. (0.00005) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 79. (0.00000) RY*( 4) H 10 s( 0.20%)p99.99( 99.80%) 80. (0.00050) RY*( 1) H 11 s( 99.85%)p 0.00( 0.15%) 0.0005 0.9992 -0.0264 -0.0118 -0.0264 81. (0.00007) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 82. (0.00005) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 83. (0.00000) RY*( 4) H 11 s( 0.20%)p99.99( 99.80%) 84. (0.00050) RY*( 1) H 12 s( 99.85%)p 0.00( 0.15%) 0.0005 0.9992 -0.0264 0.0264 0.0118 85. (0.00007) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 86. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 87. (0.00000) RY*( 4) H 12 s( 0.20%)p99.99( 99.80%) 88. (0.00281) RY*( 1) C 13 s( 0.00%)p 1.00( 90.64%)d 0.10( 9.36%) 0.0000 0.0000 0.0000 0.0000 0.0141 0.6792 0.0138 0.6667 0.0003 0.0125 0.0031 0.1653 0.1684 -0.1945 0.0031 89. (0.00281) RY*( 2) C 13 s( 0.00%)p 1.00( 90.64%)d 0.10( 9.36%) 0.0000 0.0000 0.0000 0.0000 0.0078 0.3777 -0.0083 -0.3993 0.0161 0.7771 0.1927 -0.0990 0.0937 0.0031 0.1945 90. (0.00141) RY*( 3) C 13 s( 60.68%)p 0.63( 37.94%)d 0.02( 1.38%) 0.0000 -0.0071 0.7789 -0.0009 -0.0225 0.3549 0.0225 -0.3549 0.0225 -0.3549 -0.0678 -0.0678 0.0678 0.0000 0.0000 91. (0.00019) RY*( 4) C 13 s( 38.92%)p 1.53( 59.62%)d 0.04( 1.46%) 0.0000 0.0166 0.5924 0.1948 0.0149 -0.4455 -0.0149 0.4455 -0.0149 0.4455 -0.0698 -0.0698 0.0698 0.0000 0.0000 92. (0.00001) RY*( 5) C 13 s( 1.71%)p 2.31( 3.95%)d55.31( 94.35%) 93. (0.00001) RY*( 6) C 13 s( 1.68%)p 2.36( 3.98%)d56.01( 94.34%) 94. (0.00001) RY*( 7) C 13 s( 1.68%)p 2.37( 3.99%)d56.09( 94.33%) 95. (0.00001) RY*( 8) C 13 s( 0.00%)p 1.00( 3.56%)d27.06( 96.44%) 96. (0.00001) RY*( 9) C 13 s( 0.00%)p 1.00( 3.56%)d27.06( 96.44%) 97. (0.00000) RY*(10) C 13 s( 95.31%)p 0.03( 2.44%)d 0.02( 2.25%) 98. (0.00050) RY*( 1) H 14 s( 99.85%)p 0.00( 0.15%) 0.0005 0.9992 0.0264 0.0118 -0.0264 99. (0.00007) RY*( 2) H 14 s( 0.00%)p 1.00(100.00%) 100. (0.00005) RY*( 3) H 14 s( 0.00%)p 1.00(100.00%) 101. (0.00000) RY*( 4) H 14 s( 0.20%)p99.99( 99.80%) 102. (0.00050) RY*( 1) H 15 s( 99.85%)p 0.00( 0.15%) 0.0005 0.9992 0.0264 -0.0264 0.0118 103. (0.00007) RY*( 2) H 15 s( 0.00%)p 1.00(100.00%) 104. (0.00005) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 105. (0.00000) RY*( 4) H 15 s( 0.20%)p99.99( 99.80%) 106. (0.00050) RY*( 1) H 16 s( 99.85%)p 0.00( 0.15%) 0.0005 0.9992 -0.0118 -0.0264 -0.0264 107. (0.00007) RY*( 2) H 16 s( 0.00%)p 1.00(100.00%) 108. (0.00005) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 109. (0.00000) RY*( 4) H 16 s( 0.20%)p99.99( 99.80%) 110. (0.00061) RY*( 1) N 17 s(100.00%) 0.0000 0.0013 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 111. (0.00062) RY*( 2) N 17 s( 0.00%)p 1.00( 23.83%)d 3.20( 76.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0187 -0.4878 0.8728 0.0000 0.0000 0.0000 0.0000 112. (0.00062) RY*( 3) N 17 s( 0.00%)p 1.00( 23.83%)d 3.20( 76.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0187 -0.4878 0.0000 0.0000 0.0000 0.8728 0.0000 0.0000 0.0000 113. (0.00062) RY*( 4) N 17 s( 0.00%)p 1.00( 23.83%)d 3.20( 76.17%) 0.0000 0.0000 0.0000 0.0000 -0.0187 -0.4878 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8728 0.0000 0.0000 114. (0.00060) RY*( 5) N 17 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 115. (0.00060) RY*( 6) N 17 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 116. (0.00017) RY*( 7) N 17 s( 0.00%)p 1.00( 76.22%)d 0.31( 23.78%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0100 0.8730 0.4877 0.0000 0.0000 0.0000 0.0000 117. (0.00017) RY*( 8) N 17 s( 0.00%)p 1.00( 76.22%)d 0.31( 23.78%) 0.0000 0.0000 0.0000 0.0000 -0.0100 0.8730 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4877 0.0000 0.0000 118. (0.00017) RY*( 9) N 17 s( 0.00%)p 1.00( 76.22%)d 0.31( 23.78%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0100 0.8730 0.0000 0.0000 0.0000 0.4877 0.0000 0.0000 0.0000 119. (0.00000) RY*(10) N 17 s(100.00%) 120. (0.00404) BD*( 1) C 1 - H 2 ( 36.77%) 0.6064* C 1 s( 26.65%)p 2.75( 73.30%)d 0.00( 0.05%) 0.0000 -0.5162 -0.0030 0.0003 0.5177 -0.0219 -0.4819 -0.0067 -0.4819 -0.0067 0.0140 0.0140 -0.0110 -0.0023 0.0013 ( 63.23%) -0.7952* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0004 -0.0100 0.0145 0.0145 121. (0.00404) BD*( 1) C 1 - H 3 ( 36.77%) 0.6064* C 1 s( 26.65%)p 2.75( 73.30%)d 0.00( 0.05%) 0.0000 -0.5162 -0.0030 0.0003 -0.4819 -0.0067 0.5177 -0.0219 -0.4819 -0.0067 0.0140 -0.0110 0.0140 0.0023 0.0013 ( 63.23%) -0.7952* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0004 0.0145 -0.0100 0.0145 122. (0.00404) BD*( 1) C 1 - H 4 ( 36.77%) 0.6064* C 1 s( 26.65%)p 2.75( 73.30%)d 0.00( 0.05%) 0.0000 -0.5162 -0.0030 0.0003 -0.4819 -0.0067 -0.4819 -0.0067 0.5177 -0.0219 -0.0110 0.0140 0.0140 0.0000 -0.0026 ( 63.23%) -0.7952* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0004 0.0145 0.0145 -0.0100 123. (0.01627) BD*( 1) C 1 - N 17 ( 66.35%) 0.8146* C 1 s( 20.08%)p 3.97( 79.77%)d 0.01( 0.16%) 0.0003 0.4475 -0.0222 0.0016 -0.5153 -0.0177 -0.5153 -0.0177 -0.5153 -0.0177 0.0229 0.0229 0.0229 0.0000 0.0000 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0006 0.0000 0.4999 -0.0002 0.4999 -0.0002 0.4999 -0.0002 0.0106 0.0106 0.0106 0.0000 0.0000 124. (0.00404) BD*( 1) C 5 - H 6 ( 36.77%) 0.6064* C 5 s( 26.65%)p 2.75( 73.30%)d 0.00( 0.05%) 0.0000 0.5162 0.0030 -0.0003 -0.4819 -0.0067 0.5177 -0.0219 0.4819 0.0067 -0.0140 -0.0110 0.0140 -0.0023 -0.0013 ( 63.23%) -0.7952* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0004 0.0145 -0.0100 -0.0145 125. (0.00404) BD*( 1) C 5 - H 7 ( 36.77%) 0.6064* C 5 s( 26.65%)p 2.75( 73.30%)d 0.00( 0.05%) 0.0000 0.5162 0.0030 -0.0003 -0.4819 -0.0067 -0.4819 -0.0067 -0.5177 0.0219 0.0110 0.0140 0.0140 0.0000 0.0026 ( 63.23%) -0.7952* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0004 0.0145 0.0145 0.0100 126. (0.00404) BD*( 1) C 5 - H 8 ( 36.77%) 0.6064* C 5 s( 26.65%)p 2.75( 73.30%)d 0.00( 0.05%) 0.0000 0.5162 0.0030 -0.0003 0.5177 -0.0219 -0.4819 -0.0067 0.4819 0.0067 -0.0140 0.0140 -0.0110 0.0023 -0.0013 ( 63.23%) -0.7952* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0004 -0.0100 0.0145 -0.0145 127. (0.01627) BD*( 1) C 5 - N 17 ( 66.35%) 0.8146* C 5 s( 20.08%)p 3.97( 79.77%)d 0.01( 0.16%) 0.0003 0.4475 -0.0222 0.0016 0.5153 0.0177 0.5153 0.0177 -0.5153 -0.0177 0.0229 -0.0229 -0.0229 0.0000 0.0000 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0006 0.0000 -0.4999 0.0002 -0.4999 0.0002 0.4999 -0.0002 0.0106 -0.0106 -0.0106 0.0000 0.0000 128. (0.00404) BD*( 1) C 9 - H 10 ( 36.77%) 0.6064* C 9 s( 26.65%)p 2.75( 73.30%)d 0.00( 0.05%) 0.0000 -0.5162 -0.0030 0.0003 -0.5177 0.0219 -0.4819 -0.0067 0.4819 0.0067 -0.0140 0.0140 0.0110 -0.0023 0.0013 ( 63.23%) -0.7952* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0004 0.0100 0.0145 -0.0145 129. (0.00404) BD*( 1) C 9 - H 11 ( 36.77%) 0.6064* C 9 s( 26.65%)p 2.75( 73.30%)d 0.00( 0.05%) 0.0000 0.5162 0.0030 -0.0003 -0.4819 -0.0067 -0.5177 0.0219 -0.4819 -0.0067 0.0140 0.0110 0.0140 -0.0023 -0.0013 ( 63.23%) -0.7952* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0004 0.0145 0.0100 0.0145 130. (0.00404) BD*( 1) C 9 - H 12 ( 36.77%) 0.6064* C 9 s( 26.65%)p 2.75( 73.30%)d 0.00( 0.05%) 0.0000 0.5162 0.0030 -0.0003 -0.4819 -0.0067 0.4819 0.0067 0.5177 -0.0219 -0.0110 -0.0140 0.0140 0.0000 0.0026 ( 63.23%) -0.7952* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0004 0.0145 -0.0145 -0.0100 131. (0.01627) BD*( 1) C 9 - N 17 ( 66.35%) 0.8146* C 9 s( 20.08%)p 3.97( 79.77%)d 0.01( 0.16%) 0.0003 0.4475 -0.0222 0.0016 0.5153 0.0177 -0.5153 -0.0177 0.5153 0.0177 -0.0229 0.0229 -0.0229 0.0000 0.0000 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0006 0.0000 -0.4999 0.0002 0.4999 -0.0002 -0.4999 0.0002 -0.0106 0.0106 -0.0106 0.0000 0.0000 132. (0.00404) BD*( 1) C 13 - H 14 ( 36.77%) 0.6064* C 13 s( 26.65%)p 2.75( 73.30%)d 0.00( 0.05%) 0.0000 -0.5162 -0.0030 0.0003 -0.4819 -0.0067 -0.5177 0.0219 0.4819 0.0067 -0.0140 0.0110 0.0140 0.0023 0.0013 ( 63.23%) -0.7952* H 14 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0004 0.0145 0.0100 -0.0145 133. (0.00404) BD*( 1) C 13 - H 15 ( 36.77%) 0.6064* C 13 s( 26.65%)p 2.75( 73.30%)d 0.00( 0.05%) 0.0000 -0.5162 -0.0030 0.0003 -0.4819 -0.0067 0.4819 0.0067 -0.5177 0.0219 0.0110 -0.0140 0.0140 0.0000 -0.0026 ( 63.23%) -0.7952* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0004 0.0145 -0.0145 0.0100 134. (0.00404) BD*( 1) C 13 - H 16 ( 36.77%) 0.6064* C 13 s( 26.65%)p 2.75( 73.30%)d 0.00( 0.05%) 0.0000 0.5162 0.0030 -0.0003 -0.5177 0.0219 -0.4819 -0.0067 -0.4819 -0.0067 0.0140 0.0140 0.0110 0.0023 -0.0013 ( 63.23%) -0.7952* H 16 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0004 0.0100 0.0145 0.0145 135. (0.01627) BD*( 1) C 13 - N 17 ( 66.35%) 0.8146* C 13 s( 20.08%)p 3.97( 79.77%)d 0.01( 0.16%) 0.0003 0.4475 -0.0222 0.0016 -0.5153 -0.0177 0.5153 0.0177 0.5153 0.0177 -0.0229 -0.0229 0.0229 0.0000 0.0000 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0006 0.0000 0.4999 -0.0002 -0.4999 0.0002 -0.4999 0.0002 -0.0106 -0.0106 0.0106 0.0000 0.0000 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) C 1 - H 2 /135. BD*( 1) C 13 - N 17 2.28 0.76 0.037 2. BD ( 1) C 1 - H 3 /131. BD*( 1) C 9 - N 17 2.28 0.76 0.037 3. BD ( 1) C 1 - H 4 /127. BD*( 1) C 5 - N 17 2.28 0.76 0.037 4. BD ( 1) C 1 - N 17 / 45. RY*( 2) C 5 1.15 1.56 0.038 4. BD ( 1) C 1 - N 17 / 66. RY*( 1) C 9 0.85 1.56 0.033 4. BD ( 1) C 1 - N 17 / 88. RY*( 1) C 13 0.88 1.56 0.033 4. BD ( 1) C 1 - N 17 /125. BD*( 1) C 5 - H 7 0.97 1.20 0.031 4. BD ( 1) C 1 - N 17 /129. BD*( 1) C 9 - H 11 0.97 1.20 0.031 4. BD ( 1) C 1 - N 17 /134. BD*( 1) C 13 - H 16 0.97 1.20 0.031 5. BD ( 1) C 5 - H 6 /135. BD*( 1) C 13 - N 17 2.28 0.76 0.037 6. BD ( 1) C 5 - H 7 /123. BD*( 1) C 1 - N 17 2.28 0.76 0.037 7. BD ( 1) C 5 - H 8 /131. BD*( 1) C 9 - N 17 2.28 0.76 0.037 8. BD ( 1) C 5 - N 17 / 23. RY*( 2) C 1 1.15 1.56 0.038 8. BD ( 1) C 5 - N 17 / 66. RY*( 1) C 9 0.88 1.56 0.033 8. BD ( 1) C 5 - N 17 / 88. RY*( 1) C 13 0.85 1.56 0.033 8. BD ( 1) C 5 - N 17 /122. BD*( 1) C 1 - H 4 0.97 1.20 0.031 8. BD ( 1) C 5 - N 17 /128. BD*( 1) C 9 - H 10 0.97 1.20 0.031 8. BD ( 1) C 5 - N 17 /132. BD*( 1) C 13 - H 14 0.97 1.20 0.031 9. BD ( 1) C 9 - H 10 /127. BD*( 1) C 5 - N 17 2.28 0.76 0.037 10. BD ( 1) C 9 - H 11 /123. BD*( 1) C 1 - N 17 2.28 0.76 0.037 11. BD ( 1) C 9 - H 12 /135. BD*( 1) C 13 - N 17 2.28 0.76 0.037 12. BD ( 1) C 9 - N 17 / 22. RY*( 1) C 1 0.85 1.56 0.033 12. BD ( 1) C 9 - N 17 / 44. RY*( 1) C 5 0.88 1.56 0.033 12. BD ( 1) C 9 - N 17 / 89. RY*( 2) C 13 1.15 1.56 0.038 12. BD ( 1) C 9 - N 17 /121. BD*( 1) C 1 - H 3 0.97 1.20 0.031 12. BD ( 1) C 9 - N 17 /126. BD*( 1) C 5 - H 8 0.97 1.20 0.031 12. BD ( 1) C 9 - N 17 /133. BD*( 1) C 13 - H 15 0.97 1.20 0.031 13. BD ( 1) C 13 - H 14 /127. BD*( 1) C 5 - N 17 2.28 0.76 0.037 14. BD ( 1) C 13 - H 15 /131. BD*( 1) C 9 - N 17 2.28 0.76 0.037 15. BD ( 1) C 13 - H 16 /123. BD*( 1) C 1 - N 17 2.28 0.76 0.037 16. BD ( 1) C 13 - N 17 / 22. RY*( 1) C 1 0.88 1.56 0.033 16. BD ( 1) C 13 - N 17 / 44. RY*( 1) C 5 0.85 1.56 0.033 16. BD ( 1) C 13 - N 17 / 67. RY*( 2) C 9 1.15 1.56 0.038 16. BD ( 1) C 13 - N 17 /120. BD*( 1) C 1 - H 2 0.97 1.20 0.031 16. BD ( 1) C 13 - N 17 /124. BD*( 1) C 5 - H 6 0.97 1.20 0.031 16. BD ( 1) C 13 - N 17 /130. BD*( 1) C 9 - H 12 0.97 1.20 0.031 17. CR ( 1) C 1 / 32. RY*( 1) H 2 0.54 10.74 0.068 17. CR ( 1) C 1 / 36. RY*( 1) H 3 0.54 10.74 0.068 17. CR ( 1) C 1 / 40. RY*( 1) H 4 0.54 10.74 0.068 18. CR ( 1) C 5 / 54. RY*( 1) H 6 0.54 10.74 0.068 18. CR ( 1) C 5 / 58. RY*( 1) H 7 0.54 10.74 0.068 18. CR ( 1) C 5 / 62. RY*( 1) H 8 0.54 10.74 0.068 19. CR ( 1) C 9 / 76. RY*( 1) H 10 0.54 10.74 0.068 19. CR ( 1) C 9 / 80. RY*( 1) H 11 0.54 10.74 0.068 19. CR ( 1) C 9 / 84. RY*( 1) H 12 0.54 10.74 0.068 20. CR ( 1) C 13 / 98. RY*( 1) H 14 0.54 10.74 0.068 20. CR ( 1) C 13 /102. RY*( 1) H 15 0.54 10.74 0.068 20. CR ( 1) C 13 /106. RY*( 1) H 16 0.54 10.74 0.068 21. CR ( 1) N 17 / 24. RY*( 3) C 1 0.66 15.39 0.090 21. CR ( 1) N 17 / 46. RY*( 3) C 5 0.66 15.39 0.090 21. CR ( 1) N 17 / 68. RY*( 3) C 9 0.66 15.39 0.090 21. CR ( 1) N 17 / 90. RY*( 3) C 13 0.66 15.39 0.090 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12N) 1. BD ( 1) C 1 - H 2 1.99177 -0.71655 135(v) 2. BD ( 1) C 1 - H 3 1.99177 -0.71655 131(v) 3. BD ( 1) C 1 - H 4 1.99177 -0.71655 127(v) 4. BD ( 1) C 1 - N 17 1.98684 -0.88453 45(v),125(v),129(v),134(v) 88(v),66(v) 5. BD ( 1) C 5 - H 6 1.99177 -0.71655 135(v) 6. BD ( 1) C 5 - H 7 1.99177 -0.71655 123(v) 7. BD ( 1) C 5 - H 8 1.99177 -0.71655 131(v) 8. BD ( 1) C 5 - N 17 1.98684 -0.88453 23(v),122(v),128(v),132(v) 66(v),88(v) 9. BD ( 1) C 9 - H 10 1.99177 -0.71655 127(v) 10. BD ( 1) C 9 - H 11 1.99177 -0.71655 123(v) 11. BD ( 1) C 9 - H 12 1.99177 -0.71655 135(v) 12. BD ( 1) C 9 - N 17 1.98684 -0.88453 89(v),121(v),126(v),133(v) 44(v),22(v) 13. BD ( 1) C 13 - H 14 1.99177 -0.71655 127(v) 14. BD ( 1) C 13 - H 15 1.99177 -0.71655 131(v) 15. BD ( 1) C 13 - H 16 1.99177 -0.71655 123(v) 16. BD ( 1) C 13 - N 17 1.98684 -0.88453 67(v),120(v),124(v),130(v) 22(v),44(v) 17. CR ( 1) C 1 1.99943 -10.28575 32(v),36(v),40(v) 18. CR ( 1) C 5 1.99943 -10.28575 54(v),58(v),62(v) 19. CR ( 1) C 9 1.99943 -10.28575 76(v),80(v),84(v) 20. CR ( 1) C 13 1.99943 -10.28575 98(v),102(v),106(v) 21. CR ( 1) N 17 1.99955 -14.49165 24(v),46(v),68(v),90(v) 22. RY*( 1) C 1 0.00281 0.67668 23. RY*( 2) C 1 0.00281 0.67668 24. RY*( 3) C 1 0.00141 0.90012 25. RY*( 4) C 1 0.00019 0.84555 26. RY*( 5) C 1 0.00001 2.19401 27. RY*( 6) C 1 0.00001 2.19428 28. RY*( 7) C 1 0.00001 2.19418 29. RY*( 8) C 1 0.00001 1.83493 30. RY*( 9) C 1 0.00001 1.83491 31. RY*( 10) C 1 0.00000 3.85233 32. RY*( 1) H 2 0.00050 0.45765 33. RY*( 2) H 2 0.00007 2.18478 34. RY*( 3) H 2 0.00005 2.17760 35. RY*( 4) H 2 0.00000 2.81256 36. RY*( 1) H 3 0.00050 0.45765 37. RY*( 2) H 3 0.00007 2.18478 38. RY*( 3) H 3 0.00005 2.17760 39. RY*( 4) H 3 0.00000 2.81256 40. RY*( 1) H 4 0.00050 0.45765 41. RY*( 2) H 4 0.00007 2.18478 42. RY*( 3) H 4 0.00005 2.17760 43. RY*( 4) H 4 0.00000 2.81256 44. RY*( 1) C 5 0.00281 0.67668 45. RY*( 2) C 5 0.00281 0.67668 46. RY*( 3) C 5 0.00141 0.90012 47. RY*( 4) C 5 0.00019 0.84555 48. RY*( 5) C 5 0.00001 2.19401 49. RY*( 6) C 5 0.00001 2.19428 50. RY*( 7) C 5 0.00001 2.19418 51. RY*( 8) C 5 0.00001 1.83493 52. RY*( 9) C 5 0.00001 1.83491 53. RY*( 10) C 5 0.00000 3.85233 54. RY*( 1) H 6 0.00050 0.45765 55. RY*( 2) H 6 0.00007 2.18478 56. RY*( 3) H 6 0.00005 2.17760 57. RY*( 4) H 6 0.00000 2.81256 58. RY*( 1) H 7 0.00050 0.45765 59. RY*( 2) H 7 0.00007 2.18478 60. RY*( 3) H 7 0.00005 2.17760 61. RY*( 4) H 7 0.00000 2.81256 62. RY*( 1) H 8 0.00050 0.45765 63. RY*( 2) H 8 0.00007 2.18478 64. RY*( 3) H 8 0.00005 2.17760 65. RY*( 4) H 8 0.00000 2.81256 66. RY*( 1) C 9 0.00281 0.67668 67. RY*( 2) C 9 0.00281 0.67668 68. RY*( 3) C 9 0.00141 0.90012 69. RY*( 4) C 9 0.00019 0.84555 70. RY*( 5) C 9 0.00001 2.19401 71. RY*( 6) C 9 0.00001 2.19428 72. RY*( 7) C 9 0.00001 2.19418 73. RY*( 8) C 9 0.00001 1.83493 74. RY*( 9) C 9 0.00001 1.83491 75. RY*( 10) C 9 0.00000 3.85233 76. RY*( 1) H 10 0.00050 0.45765 77. RY*( 2) H 10 0.00007 2.18478 78. RY*( 3) H 10 0.00005 2.17760 79. RY*( 4) H 10 0.00000 2.81256 80. RY*( 1) H 11 0.00050 0.45765 81. RY*( 2) H 11 0.00007 2.18478 82. RY*( 3) H 11 0.00005 2.17760 83. RY*( 4) H 11 0.00000 2.81256 84. RY*( 1) H 12 0.00050 0.45765 85. RY*( 2) H 12 0.00007 2.18478 86. RY*( 3) H 12 0.00005 2.17760 87. RY*( 4) H 12 0.00000 2.81256 88. RY*( 1) C 13 0.00281 0.67668 89. RY*( 2) C 13 0.00281 0.67668 90. RY*( 3) C 13 0.00141 0.90012 91. RY*( 4) C 13 0.00019 0.84555 92. RY*( 5) C 13 0.00001 2.19401 93. RY*( 6) C 13 0.00001 2.19428 94. RY*( 7) C 13 0.00001 2.19418 95. RY*( 8) C 13 0.00001 1.83493 96. RY*( 9) C 13 0.00001 1.83491 97. RY*( 10) C 13 0.00000 3.85233 98. RY*( 1) H 14 0.00050 0.45765 99. RY*( 2) H 14 0.00007 2.18478 100. RY*( 3) H 14 0.00005 2.17760 101. RY*( 4) H 14 0.00000 2.81256 102. RY*( 1) H 15 0.00050 0.45765 103. RY*( 2) H 15 0.00007 2.18478 104. RY*( 3) H 15 0.00005 2.17760 105. RY*( 4) H 15 0.00000 2.81256 106. RY*( 1) H 16 0.00050 0.45765 107. RY*( 2) H 16 0.00007 2.18478 108. RY*( 3) H 16 0.00005 2.17760 109. RY*( 4) H 16 0.00000 2.81256 110. RY*( 1) N 17 0.00061 1.55689 111. RY*( 2) N 17 0.00062 1.90654 112. RY*( 3) N 17 0.00062 1.90654 113. RY*( 4) N 17 0.00062 1.90654 114. RY*( 5) N 17 0.00060 1.69483 115. RY*( 6) N 17 0.00060 1.69483 116. RY*( 7) N 17 0.00017 0.98321 117. RY*( 8) N 17 0.00017 0.98321 118. RY*( 9) N 17 0.00017 0.98321 119. RY*( 10) N 17 0.00000 3.79762 120. BD*( 1) C 1 - H 2 0.00404 0.31169 121. BD*( 1) C 1 - H 3 0.00404 0.31169 122. BD*( 1) C 1 - H 4 0.00404 0.31169 123. BD*( 1) C 1 - N 17 0.01627 0.03854 124. BD*( 1) C 5 - H 6 0.00404 0.31169 125. BD*( 1) C 5 - H 7 0.00404 0.31169 126. BD*( 1) C 5 - H 8 0.00404 0.31169 127. BD*( 1) C 5 - N 17 0.01627 0.03854 128. BD*( 1) C 9 - H 10 0.00404 0.31169 129. BD*( 1) C 9 - H 11 0.00404 0.31169 130. BD*( 1) C 9 - H 12 0.00404 0.31169 131. BD*( 1) C 9 - N 17 0.01627 0.03854 132. BD*( 1) C 13 - H 14 0.00404 0.31169 133. BD*( 1) C 13 - H 15 0.00404 0.31169 134. BD*( 1) C 13 - H 16 0.00404 0.31169 135. BD*( 1) C 13 - N 17 0.01627 0.03854 ------------------------------- Total Lewis 41.84582 ( 99.6329%) Valence non-Lewis 0.11352 ( 0.2703%) Rydberg non-Lewis 0.04067 ( 0.0968%) ------------------------------- 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 6 0.000000000 0.000000000 -0.022736281 2 1 -0.012697806 -0.007331082 0.001759528 3 1 0.012697806 -0.007331082 0.001759528 4 1 0.000000000 0.014662163 0.001759528 5 6 0.000000000 0.021435971 0.007578760 6 1 -0.012697806 -0.004102593 0.006325301 7 1 0.000000000 0.003228489 -0.014410130 8 1 0.012697806 -0.004102593 0.006325301 9 6 0.018564095 -0.010717986 0.007578760 10 1 0.002795953 0.013047919 0.006325301 11 1 0.002795953 -0.001614244 -0.014410130 12 1 -0.009901853 -0.008945326 0.006325301 13 6 -0.018564096 -0.010717986 0.007578760 14 1 -0.002795953 0.013047919 0.006325301 15 1 0.009901853 -0.008945326 0.006325301 16 1 -0.002795953 -0.001614244 -0.014410130 17 7 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.022736281 RMS 0.009584151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017457697 RMS 0.006955080 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 --- 0.00230 0.00230 0.00230 0.00230 0.04734 Eigenvalues --- 0.04734 0.04734 0.05715 0.05715 0.05715 Eigenvalues --- 0.05715 0.05715 0.05715 0.05715 0.05715 Eigenvalues --- 0.14384 0.14384 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 0.28519 Eigenvalues --- 0.28519 0.28519 0.28519 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=-1.20699085D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03873950 RMS(Int)= 0.00033525 Iteration 2 RMS(Cart)= 0.00044770 RMS(Int)= 0.00010705 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00010705 ClnCor: largest displacement from symmetrization is 5.22D-09 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01441 0.00000 0.03749 0.03749 2.05950 R2 2.02201 0.01441 0.00000 0.03749 0.03749 2.05950 R3 2.02201 0.01441 0.00000 0.03749 0.03749 2.05950 R4 2.91018 -0.01746 0.00000 -0.05873 -0.05873 2.85145 R5 2.02201 0.01441 0.00000 0.03749 0.03749 2.05950 R6 2.02201 0.01441 0.00000 0.03749 0.03749 2.05950 R7 2.02201 0.01441 0.00000 0.03749 0.03749 2.05950 R8 2.91018 -0.01746 0.00000 -0.05873 -0.05873 2.85145 R9 2.02201 0.01441 0.00000 0.03749 0.03749 2.05950 R10 2.02201 0.01441 0.00000 0.03749 0.03749 2.05950 R11 2.02201 0.01441 0.00000 0.03749 0.03749 2.05950 R12 2.91018 -0.01746 0.00000 -0.05873 -0.05873 2.85145 R13 2.02201 0.01441 0.00000 0.03749 0.03749 2.05950 R14 2.02201 0.01441 0.00000 0.03749 0.03749 2.05950 R15 2.02201 0.01441 0.00000 0.03749 0.03749 2.05950 R16 2.91018 -0.01746 0.00000 -0.05873 -0.05873 2.85145 A1 1.91063 0.00326 0.00000 0.01897 0.01877 1.92940 A2 1.91063 0.00326 0.00000 0.01897 0.01877 1.92940 A3 1.91063 -0.00326 0.00000 -0.01897 -0.01916 1.89147 A4 1.91063 0.00326 0.00000 0.01897 0.01877 1.92940 A5 1.91063 -0.00326 0.00000 -0.01897 -0.01916 1.89147 A6 1.91063 -0.00326 0.00000 -0.01897 -0.01916 1.89147 A7 1.91063 0.00326 0.00000 0.01897 0.01877 1.92940 A8 1.91063 0.00326 0.00000 0.01897 0.01877 1.92940 A9 1.91063 -0.00326 0.00000 -0.01897 -0.01916 1.89147 A10 1.91063 0.00326 0.00000 0.01897 0.01877 1.92940 A11 1.91063 -0.00326 0.00000 -0.01897 -0.01916 1.89147 A12 1.91063 -0.00326 0.00000 -0.01897 -0.01916 1.89147 A13 1.91063 0.00326 0.00000 0.01897 0.01877 1.92940 A14 1.91063 0.00326 0.00000 0.01897 0.01877 1.92940 A15 1.91063 -0.00326 0.00000 -0.01897 -0.01916 1.89147 A16 1.91063 0.00326 0.00000 0.01897 0.01877 1.92940 A17 1.91063 -0.00326 0.00000 -0.01897 -0.01916 1.89147 A18 1.91063 -0.00326 0.00000 -0.01897 -0.01916 1.89147 A19 1.91063 0.00326 0.00000 0.01897 0.01877 1.92940 A20 1.91063 0.00326 0.00000 0.01897 0.01877 1.92940 A21 1.91063 -0.00326 0.00000 -0.01897 -0.01916 1.89147 A22 1.91063 0.00326 0.00000 0.01897 0.01877 1.92940 A23 1.91063 -0.00326 0.00000 -0.01897 -0.01916 1.89147 A24 1.91063 -0.00326 0.00000 -0.01897 -0.01916 1.89147 A25 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A26 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A27 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A28 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A29 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D2 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 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 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D19 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D24 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D25 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D26 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D31 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D32 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D36 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.017458 0.000450 NO RMS Force 0.006955 0.000300 NO Maximum Displacement 0.094833 0.001800 NO RMS Displacement 0.039107 0.001200 NO Predicted change in Energy=-6.272019D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.508922 2 1 0 -0.895715 -0.517141 1.852446 3 1 0 0.895715 -0.517141 1.852446 4 1 0 0.000000 1.034282 1.852446 5 6 0 0.000000 -1.422625 -0.502974 6 1 0 -0.895715 -1.918883 -0.129917 7 1 0 0.000000 -1.401742 -1.592613 8 1 0 0.895715 -1.918883 -0.129917 9 6 0 -1.232030 0.711313 -0.502974 10 1 0 -1.213944 1.735153 -0.129917 11 1 0 -1.213944 0.700871 -1.592613 12 1 0 -2.109659 0.183730 -0.129917 13 6 0 1.232030 0.711313 -0.502974 14 1 0 1.213944 1.735153 -0.129917 15 1 0 2.109659 0.183730 -0.129917 16 1 0 1.213944 0.700871 -1.592613 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089839 0.000000 3 H 1.089839 1.791430 0.000000 4 H 1.089839 1.791430 1.791430 0.000000 5 C 2.464059 2.677725 2.677725 3.403586 0.000000 6 H 2.677725 2.427888 3.017261 3.667868 1.089839 7 H 3.403586 3.667868 3.667868 4.219318 1.089839 8 H 2.677725 3.017261 2.427888 3.667868 1.089839 9 C 2.464059 2.677725 3.403586 2.677725 2.464059 10 H 2.677725 3.017261 3.667868 2.427888 3.403586 11 H 3.403586 3.667868 4.219318 3.667868 2.677725 12 H 2.677725 2.427888 3.667868 3.017261 2.677725 13 C 2.464059 3.403586 2.677725 2.677725 2.464059 14 H 2.677725 3.667868 3.017261 2.427888 3.403586 15 H 2.677725 3.667868 2.427888 3.017261 2.677725 16 H 3.403586 4.219318 3.667868 3.667868 2.677725 17 N 1.508922 2.121626 2.121626 2.121626 1.508922 6 7 8 9 10 6 H 0.000000 7 H 1.791430 0.000000 8 H 1.791430 1.791430 0.000000 9 C 2.677725 2.677725 3.403586 0.000000 10 H 3.667868 3.667868 4.219318 1.089839 0.000000 11 H 3.017261 2.427888 3.667868 1.089839 1.791430 12 H 2.427888 3.017261 3.667868 1.089839 1.791430 13 C 3.403586 2.677725 2.677725 2.464059 2.677725 14 H 4.219318 3.667868 3.667868 2.677725 2.427888 15 H 3.667868 3.017261 2.427888 3.403586 3.667868 16 H 3.667868 2.427888 3.017261 2.677725 3.017261 17 N 2.121626 2.121626 2.121626 1.508922 2.121626 11 12 13 14 15 11 H 0.000000 12 H 1.791430 0.000000 13 C 2.677725 3.403586 0.000000 14 H 3.017261 3.667868 1.089839 0.000000 15 H 3.667868 4.219318 1.089839 1.791430 0.000000 16 H 2.427888 3.667868 1.089839 1.791430 1.791430 17 N 2.121626 2.121626 1.508922 2.121626 2.121626 16 17 16 H 0.000000 17 N 2.121626 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 6 0 0.871176 0.871176 0.871176 2 1 0 0.225022 1.491754 1.491754 3 1 0 1.491754 0.225022 1.491754 4 1 0 1.491754 1.491754 0.225022 5 6 0 -0.871176 -0.871176 0.871176 6 1 0 -1.491754 -0.225022 1.491754 7 1 0 -1.491754 -1.491754 0.225022 8 1 0 -0.225022 -1.491754 1.491754 9 6 0 -0.871176 0.871176 -0.871176 10 1 0 -0.225022 1.491754 -1.491754 11 1 0 -1.491754 0.225022 -1.491754 12 1 0 -1.491754 1.491754 -0.225022 13 6 0 0.871176 -0.871176 -0.871176 14 1 0 1.491754 -0.225022 -1.491754 15 1 0 1.491754 -1.491754 -0.225022 16 1 0 0.225022 -1.491754 -1.491754 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6300819 4.6300819 4.6300819 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 213.3482863822 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= 5.38D-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: "\\icnas1.cc.ic.ac.uk\fiw17\Documents\Fiw17_Opt_Freq_MO.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) (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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in 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) = -214.181149588 A.U. after 11 cycles NFock= 11 Conv=0.32D-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 6 0.000000000 0.000000000 -0.002575674 2 1 0.000376964 0.000217640 0.001433346 3 1 -0.000376964 0.000217640 0.001433346 4 1 0.000000000 -0.000435281 0.001433346 5 6 0.000000000 0.002428369 0.000858558 6 1 0.000376964 -0.001278825 -0.000682975 7 1 0.000000000 -0.001496465 -0.000067395 8 1 -0.000376964 -0.001278825 -0.000682975 9 6 0.002103029 -0.001214184 0.000858558 10 1 -0.001295977 0.000312952 -0.000682975 11 1 -0.001295977 0.000748233 -0.000067395 12 1 -0.000919013 0.000965873 -0.000682975 13 6 -0.002103029 -0.001214184 0.000858558 14 1 0.001295977 0.000312952 -0.000682975 15 1 0.000919013 0.000965873 -0.000682975 16 1 0.001295977 0.000748233 -0.000067395 17 7 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002575674 RMS 0.001023870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001724365 RMS 0.000933162 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= -5.50D-03 DEPred=-6.27D-03 R= 8.77D-01 TightC=F SS= 1.41D+00 RLast= 1.98D-01 DXNew= 5.0454D-01 5.9469D-01 Trust test= 8.77D-01 RLast= 1.98D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.04734 Eigenvalues --- 0.04734 0.04734 0.05919 0.05919 0.05919 Eigenvalues --- 0.05919 0.05919 0.05919 0.05919 0.05919 Eigenvalues --- 0.14384 0.14384 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.17437 0.28519 Eigenvalues --- 0.28519 0.28519 0.30372 0.36444 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=-2.54269906D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.08328. Iteration 1 RMS(Cart)= 0.00827286 RMS(Int)= 0.00003039 Iteration 2 RMS(Cart)= 0.00002681 RMS(Int)= 0.00001315 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001315 ClnCor: largest displacement from symmetrization is 8.32D-09 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05950 0.00004 -0.00312 0.00420 0.00107 2.06057 R2 2.05950 0.00004 -0.00312 0.00420 0.00107 2.06057 R3 2.05950 0.00004 -0.00312 0.00420 0.00107 2.06057 R4 2.85145 0.00172 0.00489 -0.00094 0.00395 2.85540 R5 2.05950 0.00004 -0.00312 0.00420 0.00107 2.06057 R6 2.05950 0.00004 -0.00312 0.00420 0.00107 2.06057 R7 2.05950 0.00004 -0.00312 0.00420 0.00107 2.06057 R8 2.85145 0.00172 0.00489 -0.00094 0.00395 2.85540 R9 2.05950 0.00004 -0.00312 0.00420 0.00107 2.06057 R10 2.05950 0.00004 -0.00312 0.00420 0.00107 2.06057 R11 2.05950 0.00004 -0.00312 0.00420 0.00107 2.06057 R12 2.85145 0.00172 0.00489 -0.00094 0.00395 2.85540 R13 2.05950 0.00004 -0.00312 0.00420 0.00107 2.06057 R14 2.05950 0.00004 -0.00312 0.00420 0.00107 2.06057 R15 2.05950 0.00004 -0.00312 0.00420 0.00107 2.06057 R16 2.85145 0.00172 0.00489 -0.00094 0.00395 2.85540 A1 1.92940 -0.00154 -0.00156 -0.00671 -0.00829 1.92111 A2 1.92940 -0.00154 -0.00156 -0.00671 -0.00829 1.92111 A3 1.89147 0.00161 0.00160 0.00700 0.00857 1.90004 A4 1.92940 -0.00154 -0.00156 -0.00671 -0.00829 1.92111 A5 1.89147 0.00161 0.00160 0.00700 0.00857 1.90004 A6 1.89147 0.00161 0.00160 0.00700 0.00857 1.90004 A7 1.92940 -0.00154 -0.00156 -0.00671 -0.00829 1.92111 A8 1.92940 -0.00154 -0.00156 -0.00671 -0.00829 1.92111 A9 1.89147 0.00161 0.00160 0.00700 0.00857 1.90004 A10 1.92940 -0.00154 -0.00156 -0.00671 -0.00829 1.92111 A11 1.89147 0.00161 0.00160 0.00700 0.00857 1.90004 A12 1.89147 0.00161 0.00160 0.00700 0.00857 1.90004 A13 1.92940 -0.00154 -0.00156 -0.00671 -0.00829 1.92111 A14 1.92940 -0.00154 -0.00156 -0.00671 -0.00829 1.92111 A15 1.89147 0.00161 0.00160 0.00700 0.00857 1.90004 A16 1.92940 -0.00154 -0.00156 -0.00671 -0.00829 1.92111 A17 1.89147 0.00161 0.00160 0.00700 0.00857 1.90004 A18 1.89147 0.00161 0.00160 0.00700 0.00857 1.90004 A19 1.92940 -0.00154 -0.00156 -0.00671 -0.00829 1.92111 A20 1.92940 -0.00154 -0.00156 -0.00671 -0.00829 1.92111 A21 1.89147 0.00161 0.00160 0.00700 0.00857 1.90004 A22 1.92940 -0.00154 -0.00156 -0.00671 -0.00829 1.92111 A23 1.89147 0.00161 0.00160 0.00700 0.00857 1.90004 A24 1.89147 0.00161 0.00160 0.00700 0.00857 1.90004 A25 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A26 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A27 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A28 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A29 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D2 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D3 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 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 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D19 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D20 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D21 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D24 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D25 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D26 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D31 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D32 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D36 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.001724 0.000450 NO RMS Force 0.000933 0.000300 NO Maximum Displacement 0.021359 0.001800 NO RMS Displacement 0.008280 0.001200 NO Predicted change in Energy=-1.737645D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.511012 2 1 0 -0.893598 -0.515919 1.863570 3 1 0 0.893598 -0.515919 1.863570 4 1 0 0.000000 1.031838 1.863570 5 6 0 0.000000 -1.424595 -0.503671 6 1 0 -0.893598 -1.928964 -0.134777 7 1 0 0.000000 -1.413045 -1.594017 8 1 0 0.893598 -1.928964 -0.134777 9 6 0 -1.233736 0.712298 -0.503671 10 1 0 -1.223733 1.738361 -0.134777 11 1 0 -1.223733 0.706522 -1.594017 12 1 0 -2.117331 0.190603 -0.134777 13 6 0 1.233736 0.712298 -0.503671 14 1 0 1.223733 1.738361 -0.134777 15 1 0 2.117331 0.190603 -0.134777 16 1 0 1.223733 0.706522 -1.594017 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090407 0.000000 3 H 1.090407 1.787197 0.000000 4 H 1.090407 1.787197 1.787197 0.000000 5 C 2.467472 2.688501 2.688501 3.411436 0.000000 6 H 2.688501 2.447465 3.030538 3.682154 1.090407 7 H 3.411436 3.682154 3.682154 4.234662 1.090407 8 H 2.688501 3.030538 2.447465 3.682154 1.090407 9 C 2.467472 2.688501 3.411436 2.688501 2.467472 10 H 2.688501 3.030538 3.682154 2.447465 3.411436 11 H 3.411436 3.682154 4.234662 3.682154 2.688501 12 H 2.688501 2.447465 3.682154 3.030538 2.688501 13 C 2.467472 3.411436 2.688501 2.688501 2.467472 14 H 2.688501 3.682154 3.030538 2.447465 3.411436 15 H 2.688501 3.682154 2.447465 3.030538 2.688501 16 H 3.411436 4.234662 3.682154 3.682154 2.688501 17 N 1.511012 2.130161 2.130161 2.130161 1.511012 6 7 8 9 10 6 H 0.000000 7 H 1.787197 0.000000 8 H 1.787197 1.787197 0.000000 9 C 2.688501 2.688501 3.411436 0.000000 10 H 3.682154 3.682154 4.234662 1.090407 0.000000 11 H 3.030538 2.447465 3.682154 1.090407 1.787197 12 H 2.447465 3.030538 3.682154 1.090407 1.787197 13 C 3.411436 2.688501 2.688501 2.467472 2.688501 14 H 4.234662 3.682154 3.682154 2.688501 2.447465 15 H 3.682154 3.030538 2.447465 3.411436 3.682154 16 H 3.682154 2.447465 3.030538 2.688501 3.030538 17 N 2.130161 2.130161 2.130161 1.511012 2.130161 11 12 13 14 15 11 H 0.000000 12 H 1.787197 0.000000 13 C 2.688501 3.411436 0.000000 14 H 3.030538 3.682154 1.090407 0.000000 15 H 3.682154 4.234662 1.090407 1.787197 0.000000 16 H 2.447465 3.682154 1.090407 1.787197 1.787197 17 N 2.130161 2.130161 1.511012 2.130161 2.130161 16 17 16 H 0.000000 17 N 2.130161 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 6 0 0.872383 0.872383 0.872383 2 1 0 0.233440 1.497179 1.497179 3 1 0 1.497179 0.233440 1.497179 4 1 0 1.497179 1.497179 0.233440 5 6 0 -0.872383 -0.872383 0.872383 6 1 0 -1.497179 -0.233440 1.497179 7 1 0 -1.497179 -1.497179 0.233440 8 1 0 -0.233440 -1.497179 1.497179 9 6 0 -0.872383 0.872383 -0.872383 10 1 0 -0.233440 1.497179 -1.497179 11 1 0 -1.497179 0.233440 -1.497179 12 1 0 -1.497179 1.497179 -0.233440 13 6 0 0.872383 -0.872383 -0.872383 14 1 0 1.497179 -0.233440 -1.497179 15 1 0 1.497179 -1.497179 -0.233440 16 1 0 0.233440 -1.497179 -1.497179 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6091993 4.6091993 4.6091993 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 212.9227493079 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: "\\icnas1.cc.ic.ac.uk\fiw17\Documents\Fiw17_Opt_Freq_MO.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) ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in 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) = -214.181321186 A.U. after 9 cycles NFock= 9 Conv=0.86D-08 -V/T= 2.0103 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 6 0.000000000 0.000000000 -0.000732879 2 1 0.000200067 0.000115509 -0.000011891 3 1 -0.000200067 0.000115509 -0.000011891 4 1 0.000000000 -0.000231018 -0.000011891 5 6 0.000000000 0.000690965 0.000244293 6 1 0.000200067 0.000049714 -0.000104939 7 1 0.000000000 -0.000065795 0.000221769 8 1 -0.000200067 0.000049714 -0.000104939 9 6 0.000598393 -0.000345483 0.000244293 10 1 -0.000056980 -0.000198120 -0.000104939 11 1 -0.000056980 0.000032898 0.000221769 12 1 0.000143087 0.000148406 -0.000104939 13 6 -0.000598393 -0.000345483 0.000244293 14 1 0.000056980 -0.000198120 -0.000104939 15 1 -0.000143087 0.000148407 -0.000104939 16 1 0.000056980 0.000032898 0.000221769 17 7 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000732879 RMS 0.000233917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000768552 RMS 0.000193221 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= -1.72D-04 DEPred=-1.74D-04 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 4.22D-02 DXNew= 8.4853D-01 1.2668D-01 Trust test= 9.88D-01 RLast= 4.22D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.04734 Eigenvalues --- 0.04734 0.04734 0.05828 0.05828 0.05828 Eigenvalues --- 0.05828 0.05828 0.05828 0.05828 0.05828 Eigenvalues --- 0.14384 0.14384 0.15025 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.28519 Eigenvalues --- 0.28519 0.28519 0.34681 0.37168 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-5.57522025D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.99533 0.00467 Iteration 1 RMS(Cart)= 0.00085810 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000005 ClnCor: largest displacement from symmetrization is 1.01D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06057 -0.00022 -0.00001 -0.00052 -0.00052 2.06005 R2 2.06057 -0.00022 -0.00001 -0.00052 -0.00052 2.06005 R3 2.06057 -0.00022 -0.00001 -0.00052 -0.00052 2.06005 R4 2.85540 -0.00077 -0.00002 -0.00258 -0.00260 2.85280 R5 2.06057 -0.00022 -0.00001 -0.00052 -0.00052 2.06005 R6 2.06057 -0.00022 -0.00001 -0.00052 -0.00052 2.06005 R7 2.06057 -0.00022 -0.00001 -0.00052 -0.00052 2.06005 R8 2.85540 -0.00077 -0.00002 -0.00258 -0.00260 2.85280 R9 2.06057 -0.00022 -0.00001 -0.00052 -0.00052 2.06005 R10 2.06057 -0.00022 -0.00001 -0.00052 -0.00052 2.06005 R11 2.06057 -0.00022 -0.00001 -0.00052 -0.00052 2.06005 R12 2.85540 -0.00077 -0.00002 -0.00258 -0.00260 2.85280 R13 2.06057 -0.00022 -0.00001 -0.00052 -0.00052 2.06005 R14 2.06057 -0.00022 -0.00001 -0.00052 -0.00052 2.06005 R15 2.06057 -0.00022 -0.00001 -0.00052 -0.00052 2.06005 R16 2.85540 -0.00077 -0.00002 -0.00258 -0.00260 2.85280 A1 1.92111 -0.00007 0.00004 -0.00075 -0.00071 1.92040 A2 1.92111 -0.00007 0.00004 -0.00075 -0.00071 1.92040 A3 1.90004 0.00007 -0.00004 0.00076 0.00072 1.90076 A4 1.92111 -0.00007 0.00004 -0.00075 -0.00071 1.92040 A5 1.90004 0.00007 -0.00004 0.00076 0.00072 1.90076 A6 1.90004 0.00007 -0.00004 0.00076 0.00072 1.90076 A7 1.92111 -0.00007 0.00004 -0.00075 -0.00071 1.92040 A8 1.92111 -0.00007 0.00004 -0.00075 -0.00071 1.92040 A9 1.90004 0.00007 -0.00004 0.00076 0.00072 1.90076 A10 1.92111 -0.00007 0.00004 -0.00075 -0.00071 1.92040 A11 1.90004 0.00007 -0.00004 0.00076 0.00072 1.90076 A12 1.90004 0.00007 -0.00004 0.00076 0.00072 1.90076 A13 1.92111 -0.00007 0.00004 -0.00075 -0.00071 1.92040 A14 1.92111 -0.00007 0.00004 -0.00075 -0.00071 1.92040 A15 1.90004 0.00007 -0.00004 0.00076 0.00072 1.90076 A16 1.92111 -0.00007 0.00004 -0.00075 -0.00071 1.92040 A17 1.90004 0.00007 -0.00004 0.00076 0.00072 1.90076 A18 1.90004 0.00007 -0.00004 0.00076 0.00072 1.90076 A19 1.92111 -0.00007 0.00004 -0.00075 -0.00071 1.92040 A20 1.92111 -0.00007 0.00004 -0.00075 -0.00071 1.92040 A21 1.90004 0.00007 -0.00004 0.00076 0.00072 1.90076 A22 1.92111 -0.00007 0.00004 -0.00075 -0.00071 1.92040 A23 1.90004 0.00007 -0.00004 0.00076 0.00072 1.90076 A24 1.90004 0.00007 -0.00004 0.00076 0.00072 1.90076 A25 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A26 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A27 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A28 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A29 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D2 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 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 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D12 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D19 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D24 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D25 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D26 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D31 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D32 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D36 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.000769 0.000450 NO RMS Force 0.000193 0.000300 YES Maximum Displacement 0.002595 0.001800 NO RMS Displacement 0.000858 0.001200 YES Predicted change in Energy=-5.255188D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.509638 2 1 0 -0.893150 -0.515661 1.862853 3 1 0 0.893150 -0.515661 1.862853 4 1 0 0.000000 1.031321 1.862853 5 6 0 0.000000 -1.423301 -0.503213 6 1 0 -0.893150 -1.928202 -0.134782 7 1 0 0.000000 -1.412541 -1.593290 8 1 0 0.893150 -1.928202 -0.134782 9 6 0 -1.232614 0.711650 -0.503213 10 1 0 -1.223297 1.737592 -0.134782 11 1 0 -1.223297 0.706271 -1.593290 12 1 0 -2.116447 0.190610 -0.134782 13 6 0 1.232614 0.711650 -0.503213 14 1 0 1.223297 1.737592 -0.134782 15 1 0 2.116447 0.190610 -0.134782 16 1 0 1.223297 0.706271 -1.593290 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090130 0.000000 3 H 1.090130 1.786301 0.000000 4 H 1.090130 1.786301 1.786301 0.000000 5 C 2.465229 2.686968 2.686968 3.409316 0.000000 6 H 2.686968 2.446593 3.029305 3.680630 1.090130 7 H 3.409316 3.680630 3.680630 4.232894 1.090130 8 H 2.686968 3.029305 2.446593 3.680630 1.090130 9 C 2.465229 2.686968 3.409316 2.686968 2.465229 10 H 2.686968 3.029305 3.680630 2.446593 3.409316 11 H 3.409316 3.680630 4.232894 3.680630 2.686968 12 H 2.686968 2.446593 3.680630 3.029305 2.686968 13 C 2.465229 3.409316 2.686968 2.686968 2.465229 14 H 2.686968 3.680630 3.029305 2.446593 3.409316 15 H 2.686968 3.680630 2.446593 3.029305 2.686968 16 H 3.409316 4.232894 3.680630 3.680630 2.686968 17 N 1.509638 2.129283 2.129283 2.129283 1.509638 6 7 8 9 10 6 H 0.000000 7 H 1.786301 0.000000 8 H 1.786301 1.786301 0.000000 9 C 2.686968 2.686968 3.409316 0.000000 10 H 3.680630 3.680630 4.232894 1.090130 0.000000 11 H 3.029305 2.446593 3.680630 1.090130 1.786301 12 H 2.446593 3.029305 3.680630 1.090130 1.786301 13 C 3.409316 2.686968 2.686968 2.465229 2.686968 14 H 4.232894 3.680630 3.680630 2.686968 2.446593 15 H 3.680630 3.029305 2.446593 3.409316 3.680630 16 H 3.680630 2.446593 3.029305 2.686968 3.029305 17 N 2.129283 2.129283 2.129283 1.509638 2.129283 11 12 13 14 15 11 H 0.000000 12 H 1.786301 0.000000 13 C 2.686968 3.409316 0.000000 14 H 3.029305 3.680630 1.090130 0.000000 15 H 3.680630 4.232894 1.090130 1.786301 0.000000 16 H 2.446593 3.680630 1.090130 1.786301 1.786301 17 N 2.129283 2.129283 1.509638 2.129283 2.129283 16 17 16 H 0.000000 17 N 2.129283 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 6 0 0.871590 0.871590 0.871590 2 1 0 0.233449 1.496554 1.496554 3 1 0 1.496554 0.233449 1.496554 4 1 0 1.496554 1.496554 0.233449 5 6 0 -0.871590 -0.871590 0.871590 6 1 0 -1.496554 -0.233449 1.496554 7 1 0 -1.496554 -1.496554 0.233449 8 1 0 -0.233449 -1.496554 1.496554 9 6 0 -0.871590 0.871590 -0.871590 10 1 0 -0.233449 1.496554 -1.496554 11 1 0 -1.496554 0.233449 -1.496554 12 1 0 -1.496554 1.496554 -0.233449 13 6 0 0.871590 -0.871590 -0.871590 14 1 0 1.496554 -0.233449 -1.496554 15 1 0 1.496554 -1.496554 -0.233449 16 1 0 0.233449 -1.496554 -1.496554 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6160573 4.6160573 4.6160573 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 213.0643158429 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: "\\icnas1.cc.ic.ac.uk\fiw17\Documents\Fiw17_Opt_Freq_MO.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) = -214.181326949 A.U. after 6 cycles NFock= 6 Conv=0.46D-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 6 0.000000000 0.000000000 -0.000074755 2 1 0.000017478 0.000010091 0.000000512 3 1 -0.000017478 0.000010091 0.000000512 4 1 0.000000000 -0.000020182 0.000000512 5 6 0.000000000 0.000070480 0.000024918 6 1 0.000017478 0.000002881 -0.000009685 7 1 0.000000000 -0.000007210 0.000018857 8 1 -0.000017478 0.000002881 -0.000009685 9 6 0.000061037 -0.000035240 0.000024918 10 1 -0.000006244 -0.000016577 -0.000009685 11 1 -0.000006244 0.000003605 0.000018857 12 1 0.000011234 0.000013696 -0.000009685 13 6 -0.000061037 -0.000035240 0.000024918 14 1 0.000006244 -0.000016577 -0.000009685 15 1 -0.000011234 0.000013696 -0.000009685 16 1 0.000006244 0.000003605 0.000018857 17 7 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074755 RMS 0.000023113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000073219 RMS 0.000018154 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= -5.76D-06 DEPred=-5.26D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 6.52D-03 DXNew= 8.4853D-01 1.9560D-02 Trust test= 1.10D+00 RLast= 6.52D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.04734 Eigenvalues --- 0.04734 0.04734 0.05820 0.05820 0.05820 Eigenvalues --- 0.05820 0.05820 0.05820 0.05820 0.05820 Eigenvalues --- 0.14384 0.14384 0.14485 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.28519 Eigenvalues --- 0.28519 0.28519 0.33170 0.36993 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-5.23802322D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.10580 -0.10506 -0.00074 Iteration 1 RMS(Cart)= 0.00008771 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 1.64D-08 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06005 -0.00002 -0.00005 0.00001 -0.00005 2.06000 R2 2.06005 -0.00002 -0.00005 0.00001 -0.00005 2.06000 R3 2.06005 -0.00002 -0.00005 0.00001 -0.00005 2.06000 R4 2.85280 -0.00007 -0.00027 -0.00001 -0.00028 2.85253 R5 2.06005 -0.00002 -0.00005 0.00001 -0.00005 2.06000 R6 2.06005 -0.00002 -0.00005 0.00001 -0.00005 2.06000 R7 2.06005 -0.00002 -0.00005 0.00001 -0.00005 2.06000 R8 2.85280 -0.00007 -0.00027 -0.00001 -0.00028 2.85253 R9 2.06005 -0.00002 -0.00005 0.00001 -0.00005 2.06000 R10 2.06005 -0.00002 -0.00005 0.00001 -0.00005 2.06000 R11 2.06005 -0.00002 -0.00005 0.00001 -0.00005 2.06000 R12 2.85280 -0.00007 -0.00027 -0.00001 -0.00028 2.85253 R13 2.06005 -0.00002 -0.00005 0.00001 -0.00005 2.06000 R14 2.06005 -0.00002 -0.00005 0.00001 -0.00005 2.06000 R15 2.06005 -0.00002 -0.00005 0.00001 -0.00005 2.06000 R16 2.85280 -0.00007 -0.00027 -0.00001 -0.00028 2.85253 A1 1.92040 -0.00001 -0.00008 0.00000 -0.00008 1.92032 A2 1.92040 -0.00001 -0.00008 0.00000 -0.00008 1.92032 A3 1.90076 0.00001 0.00008 0.00000 0.00008 1.90085 A4 1.92040 -0.00001 -0.00008 0.00000 -0.00008 1.92032 A5 1.90076 0.00001 0.00008 0.00000 0.00008 1.90085 A6 1.90076 0.00001 0.00008 0.00000 0.00008 1.90085 A7 1.92040 -0.00001 -0.00008 0.00000 -0.00008 1.92032 A8 1.92040 -0.00001 -0.00008 0.00000 -0.00008 1.92032 A9 1.90076 0.00001 0.00008 0.00000 0.00008 1.90085 A10 1.92040 -0.00001 -0.00008 0.00000 -0.00008 1.92032 A11 1.90076 0.00001 0.00008 0.00000 0.00008 1.90085 A12 1.90076 0.00001 0.00008 0.00000 0.00008 1.90085 A13 1.92040 -0.00001 -0.00008 0.00000 -0.00008 1.92032 A14 1.92040 -0.00001 -0.00008 0.00000 -0.00008 1.92032 A15 1.90076 0.00001 0.00008 0.00000 0.00008 1.90085 A16 1.92040 -0.00001 -0.00008 0.00000 -0.00008 1.92032 A17 1.90076 0.00001 0.00008 0.00000 0.00008 1.90085 A18 1.90076 0.00001 0.00008 0.00000 0.00008 1.90085 A19 1.92040 -0.00001 -0.00008 0.00000 -0.00008 1.92032 A20 1.92040 -0.00001 -0.00008 0.00000 -0.00008 1.92032 A21 1.90076 0.00001 0.00008 0.00000 0.00008 1.90085 A22 1.92040 -0.00001 -0.00008 0.00000 -0.00008 1.92032 A23 1.90076 0.00001 0.00008 0.00000 0.00008 1.90085 A24 1.90076 0.00001 0.00008 0.00000 0.00008 1.90085 A25 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A26 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A27 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A28 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A29 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D2 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 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 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D12 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D19 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D22 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D23 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D24 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D25 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D26 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D31 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D32 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D36 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000277 0.001800 YES RMS Displacement 0.000088 0.001200 YES Predicted change in Energy=-5.327619D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0901 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0901 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0901 -DE/DX = 0.0 ! ! R4 R(1,17) 1.5096 -DE/DX = -0.0001 ! ! R5 R(5,6) 1.0901 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0901 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0901 -DE/DX = 0.0 ! ! R8 R(5,17) 1.5096 -DE/DX = -0.0001 ! ! R9 R(9,10) 1.0901 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0901 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0901 -DE/DX = 0.0 ! ! R12 R(9,17) 1.5096 -DE/DX = -0.0001 ! ! R13 R(13,14) 1.0901 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0901 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0901 -DE/DX = 0.0 ! ! R16 R(13,17) 1.5096 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 110.0308 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.0308 -DE/DX = 0.0 ! ! A3 A(2,1,17) 108.9057 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.0308 -DE/DX = 0.0 ! ! A5 A(3,1,17) 108.9057 -DE/DX = 0.0 ! ! A6 A(4,1,17) 108.9057 -DE/DX = 0.0 ! ! A7 A(6,5,7) 110.0308 -DE/DX = 0.0 ! ! A8 A(6,5,8) 110.0308 -DE/DX = 0.0 ! ! A9 A(6,5,17) 108.9057 -DE/DX = 0.0 ! ! A10 A(7,5,8) 110.0308 -DE/DX = 0.0 ! ! A11 A(7,5,17) 108.9057 -DE/DX = 0.0 ! ! A12 A(8,5,17) 108.9057 -DE/DX = 0.0 ! ! A13 A(10,9,11) 110.0308 -DE/DX = 0.0 ! ! A14 A(10,9,12) 110.0308 -DE/DX = 0.0 ! ! A15 A(10,9,17) 108.9057 -DE/DX = 0.0 ! ! A16 A(11,9,12) 110.0308 -DE/DX = 0.0 ! ! A17 A(11,9,17) 108.9057 -DE/DX = 0.0 ! ! A18 A(12,9,17) 108.9057 -DE/DX = 0.0 ! ! A19 A(14,13,15) 110.0308 -DE/DX = 0.0 ! ! A20 A(14,13,16) 110.0308 -DE/DX = 0.0 ! ! A21 A(14,13,17) 108.9057 -DE/DX = 0.0 ! ! A22 A(15,13,16) 110.0308 -DE/DX = 0.0 ! ! A23 A(15,13,17) 108.9057 -DE/DX = 0.0 ! ! A24 A(16,13,17) 108.9057 -DE/DX = 0.0 ! ! A25 A(1,17,5) 109.4712 -DE/DX = 0.0 ! ! A26 A(1,17,9) 109.4712 -DE/DX = 0.0 ! ! A27 A(1,17,13) 109.4712 -DE/DX = 0.0 ! ! A28 A(5,17,9) 109.4712 -DE/DX = 0.0 ! ! A29 A(5,17,13) 109.4712 -DE/DX = 0.0 ! ! A30 A(9,17,13) 109.4712 -DE/DX = 0.0 ! ! D1 D(2,1,17,5) -60.0 -DE/DX = 0.0 ! ! D2 D(2,1,17,9) 60.0 -DE/DX = 0.0 ! ! D3 D(2,1,17,13) 180.0 -DE/DX = 0.0 ! ! D4 D(3,1,17,5) 60.0 -DE/DX = 0.0 ! ! D5 D(3,1,17,9) 180.0 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) -60.0 -DE/DX = 0.0 ! ! D7 D(4,1,17,5) 180.0 -DE/DX = 0.0 ! ! D8 D(4,1,17,9) -60.0 -DE/DX = 0.0 ! ! D9 D(4,1,17,13) 60.0 -DE/DX = 0.0 ! ! D10 D(6,5,17,1) 60.0 -DE/DX = 0.0 ! ! D11 D(6,5,17,9) -60.0 -DE/DX = 0.0 ! ! D12 D(6,5,17,13) -180.0 -DE/DX = 0.0 ! ! D13 D(7,5,17,1) 180.0 -DE/DX = 0.0 ! ! D14 D(7,5,17,9) 60.0 -DE/DX = 0.0 ! ! D15 D(7,5,17,13) -60.0 -DE/DX = 0.0 ! ! D16 D(8,5,17,1) -60.0 -DE/DX = 0.0 ! ! D17 D(8,5,17,9) 180.0 -DE/DX = 0.0 ! ! D18 D(8,5,17,13) 60.0 -DE/DX = 0.0 ! ! D19 D(10,9,17,1) 60.0 -DE/DX = 0.0 ! ! D20 D(10,9,17,5) 180.0 -DE/DX = 0.0 ! ! D21 D(10,9,17,13) -60.0 -DE/DX = 0.0 ! ! D22 D(11,9,17,1) -180.0 -DE/DX = 0.0 ! ! D23 D(11,9,17,5) -60.0 -DE/DX = 0.0 ! ! D24 D(11,9,17,13) 60.0 -DE/DX = 0.0 ! ! D25 D(12,9,17,1) -60.0 -DE/DX = 0.0 ! ! D26 D(12,9,17,5) 60.0 -DE/DX = 0.0 ! ! D27 D(12,9,17,13) 180.0 -DE/DX = 0.0 ! ! D28 D(14,13,17,1) -60.0 -DE/DX = 0.0 ! ! D29 D(14,13,17,5) 180.0 -DE/DX = 0.0 ! ! D30 D(14,13,17,9) 60.0 -DE/DX = 0.0 ! ! D31 D(15,13,17,1) 60.0 -DE/DX = 0.0 ! ! D32 D(15,13,17,5) -60.0 -DE/DX = 0.0 ! ! D33 D(15,13,17,9) 180.0 -DE/DX = 0.0 ! ! D34 D(16,13,17,1) 180.0 -DE/DX = 0.0 ! ! D35 D(16,13,17,5) 60.0 -DE/DX = 0.0 ! ! D36 D(16,13,17,9) -60.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.509638 2 1 0 -0.893150 -0.515661 1.862853 3 1 0 0.893150 -0.515661 1.862853 4 1 0 0.000000 1.031321 1.862853 5 6 0 0.000000 -1.423301 -0.503213 6 1 0 -0.893150 -1.928202 -0.134782 7 1 0 0.000000 -1.412541 -1.593290 8 1 0 0.893150 -1.928202 -0.134782 9 6 0 -1.232614 0.711650 -0.503213 10 1 0 -1.223297 1.737592 -0.134782 11 1 0 -1.223297 0.706271 -1.593290 12 1 0 -2.116447 0.190610 -0.134782 13 6 0 1.232614 0.711650 -0.503213 14 1 0 1.223297 1.737592 -0.134782 15 1 0 2.116447 0.190610 -0.134782 16 1 0 1.223297 0.706271 -1.593290 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090130 0.000000 3 H 1.090130 1.786301 0.000000 4 H 1.090130 1.786301 1.786301 0.000000 5 C 2.465229 2.686968 2.686968 3.409316 0.000000 6 H 2.686968 2.446593 3.029305 3.680630 1.090130 7 H 3.409316 3.680630 3.680630 4.232894 1.090130 8 H 2.686968 3.029305 2.446593 3.680630 1.090130 9 C 2.465229 2.686968 3.409316 2.686968 2.465229 10 H 2.686968 3.029305 3.680630 2.446593 3.409316 11 H 3.409316 3.680630 4.232894 3.680630 2.686968 12 H 2.686968 2.446593 3.680630 3.029305 2.686968 13 C 2.465229 3.409316 2.686968 2.686968 2.465229 14 H 2.686968 3.680630 3.029305 2.446593 3.409316 15 H 2.686968 3.680630 2.446593 3.029305 2.686968 16 H 3.409316 4.232894 3.680630 3.680630 2.686968 17 N 1.509638 2.129283 2.129283 2.129283 1.509638 6 7 8 9 10 6 H 0.000000 7 H 1.786301 0.000000 8 H 1.786301 1.786301 0.000000 9 C 2.686968 2.686968 3.409316 0.000000 10 H 3.680630 3.680630 4.232894 1.090130 0.000000 11 H 3.029305 2.446593 3.680630 1.090130 1.786301 12 H 2.446593 3.029305 3.680630 1.090130 1.786301 13 C 3.409316 2.686968 2.686968 2.465229 2.686968 14 H 4.232894 3.680630 3.680630 2.686968 2.446593 15 H 3.680630 3.029305 2.446593 3.409316 3.680630 16 H 3.680630 2.446593 3.029305 2.686968 3.029305 17 N 2.129283 2.129283 2.129283 1.509638 2.129283 11 12 13 14 15 11 H 0.000000 12 H 1.786301 0.000000 13 C 2.686968 3.409316 0.000000 14 H 3.029305 3.680630 1.090130 0.000000 15 H 3.680630 4.232894 1.090130 1.786301 0.000000 16 H 2.446593 3.680630 1.090130 1.786301 1.786301 17 N 2.129283 2.129283 1.509638 2.129283 2.129283 16 17 16 H 0.000000 17 N 2.129283 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 6 0 0.871590 0.871590 0.871590 2 1 0 0.233449 1.496554 1.496554 3 1 0 1.496554 0.233449 1.496554 4 1 0 1.496554 1.496554 0.233449 5 6 0 -0.871590 -0.871590 0.871590 6 1 0 -1.496554 -0.233449 1.496554 7 1 0 -1.496554 -1.496554 0.233449 8 1 0 -0.233449 -1.496554 1.496554 9 6 0 -0.871590 0.871590 -0.871590 10 1 0 -0.233449 1.496554 -1.496554 11 1 0 -1.496554 0.233449 -1.496554 12 1 0 -1.496554 1.496554 -0.233449 13 6 0 0.871590 -0.871590 -0.871590 14 1 0 1.496554 -0.233449 -1.496554 15 1 0 1.496554 -1.496554 -0.233449 16 1 0 0.233449 -1.496554 -1.496554 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6160573 4.6160573 4.6160573 ********************************************************************** 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 -- -14.64884 -10.41434 -10.41434 -10.41434 -10.41432 Alpha occ. eigenvalues -- -1.19631 -0.92550 -0.92550 -0.92550 -0.80750 Alpha occ. eigenvalues -- -0.69893 -0.69893 -0.69893 -0.62242 -0.62242 Alpha occ. eigenvalues -- -0.58033 -0.58033 -0.58033 -0.57931 -0.57931 Alpha occ. eigenvalues -- -0.57931 Alpha virt. eigenvalues -- -0.13301 -0.06873 -0.06661 -0.06661 -0.06661 Alpha virt. eigenvalues -- -0.02636 -0.02636 -0.02636 -0.01164 -0.01164 Alpha virt. eigenvalues -- -0.00425 -0.00425 -0.00425 0.03887 0.03887 Alpha virt. eigenvalues -- 0.03887 0.29153 0.29153 0.29153 0.29676 Alpha virt. eigenvalues -- 0.29676 0.37117 0.44854 0.44854 0.44854 Alpha virt. eigenvalues -- 0.54815 0.54815 0.54815 0.62491 0.62491 Alpha virt. eigenvalues -- 0.62491 0.67849 0.67849 0.67849 0.67962 Alpha virt. eigenvalues -- 0.72999 0.73126 0.73126 0.73126 0.73828 Alpha virt. eigenvalues -- 0.73828 0.77918 0.77918 0.77918 1.03598 Alpha virt. eigenvalues -- 1.03598 1.27469 1.27469 1.27469 1.30271 Alpha virt. eigenvalues -- 1.30271 1.30271 1.58796 1.61853 1.61853 Alpha virt. eigenvalues -- 1.61853 1.63879 1.63879 1.69239 1.69239 Alpha virt. eigenvalues -- 1.69239 1.82243 1.82243 1.82243 1.83670 Alpha virt. eigenvalues -- 1.86863 1.86863 1.86863 1.90585 1.91342 Alpha virt. eigenvalues -- 1.91342 1.91342 1.92378 1.92378 2.10505 Alpha virt. eigenvalues -- 2.10505 2.10505 2.21803 2.21803 2.21803 Alpha virt. eigenvalues -- 2.40692 2.40692 2.44144 2.44144 2.44144 Alpha virt. eigenvalues -- 2.47272 2.47868 2.47868 2.47868 2.66422 Alpha virt. eigenvalues -- 2.66422 2.66422 2.71254 2.71254 2.75271 Alpha virt. eigenvalues -- 2.75271 2.75271 2.95982 3.03760 3.03760 Alpha virt. eigenvalues -- 3.03760 3.20542 3.20542 3.20542 3.23326 Alpha virt. eigenvalues -- 3.23326 3.23326 3.32465 3.32465 3.96282 Alpha virt. eigenvalues -- 4.31109 4.33170 4.33170 4.33170 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -14.64884 -10.41434 -10.41434 -10.41434 -10.41432 1 1 C 1S 0.00000 0.49653 0.49653 0.49653 0.49637 2 2S -0.00003 0.02514 0.02514 0.02514 0.02434 3 2PX -0.00016 -0.00021 -0.00021 -0.00037 -0.00021 4 2PY -0.00016 -0.00021 -0.00037 -0.00021 -0.00021 5 2PZ -0.00016 -0.00037 -0.00021 -0.00021 -0.00021 6 3S -0.00017 -0.00866 -0.00866 -0.00866 -0.00552 7 3PX 0.00004 0.00002 0.00002 0.00159 -0.00018 8 3PY 0.00004 0.00002 0.00159 0.00002 -0.00018 9 3PZ 0.00004 0.00159 0.00002 0.00002 -0.00018 10 4XX 0.00010 -0.00436 -0.00436 -0.00445 -0.00457 11 4YY 0.00010 -0.00436 -0.00445 -0.00436 -0.00457 12 4ZZ 0.00010 -0.00445 -0.00436 -0.00436 -0.00457 13 4XY 0.00010 0.00003 -0.00008 -0.00008 0.00001 14 4XZ 0.00010 -0.00008 0.00003 -0.00008 0.00001 15 4YZ 0.00010 -0.00008 -0.00008 0.00003 0.00001 16 2 H 1S -0.00002 -0.00006 -0.00006 0.00014 -0.00015 17 2S -0.00004 0.00096 0.00096 0.00196 0.00108 18 3PX 0.00002 -0.00008 -0.00008 -0.00011 -0.00003 19 3PY 0.00004 0.00009 -0.00002 0.00002 0.00004 20 3PZ 0.00004 -0.00002 0.00009 0.00002 0.00004 21 3 H 1S -0.00002 -0.00006 0.00014 -0.00006 -0.00015 22 2S -0.00004 0.00096 0.00196 0.00096 0.00108 23 3PX 0.00004 0.00009 0.00002 -0.00002 0.00004 24 3PY 0.00002 -0.00008 -0.00011 -0.00008 -0.00003 25 3PZ 0.00004 -0.00002 0.00002 0.00009 0.00004 26 4 H 1S -0.00002 0.00014 -0.00006 -0.00006 -0.00015 27 2S -0.00004 0.00196 0.00096 0.00096 0.00108 28 3PX 0.00004 0.00002 0.00009 -0.00002 0.00004 29 3PY 0.00004 0.00002 -0.00002 0.00009 0.00004 30 3PZ 0.00002 -0.00011 -0.00008 -0.00008 -0.00003 31 5 C 1S 0.00000 0.49653 -0.49653 -0.49653 0.49637 32 2S -0.00003 0.02514 -0.02514 -0.02514 0.02434 33 2PX 0.00016 0.00021 -0.00021 -0.00037 0.00021 34 2PY 0.00016 0.00021 -0.00037 -0.00021 0.00021 35 2PZ -0.00016 -0.00037 0.00021 0.00021 -0.00021 36 3S -0.00017 -0.00866 0.00866 0.00866 -0.00552 37 3PX -0.00004 -0.00002 0.00002 0.00159 0.00018 38 3PY -0.00004 -0.00002 0.00159 0.00002 0.00018 39 3PZ 0.00004 0.00159 -0.00002 -0.00002 -0.00018 40 4XX 0.00010 -0.00436 0.00436 0.00445 -0.00457 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0.00027 0.00001 0.00001 -0.00004 101 102 103 104 105 101 4YY 0.00056 102 4ZZ 0.00007 0.00056 103 4XY 0.00000 0.00000 0.00150 104 4XZ 0.00000 0.00000 0.00000 0.00150 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00150 106 14 H 1S -0.00027 -0.00084 0.00165 0.00142 0.00165 107 2S -0.00003 -0.00048 0.00030 0.00027 0.00030 108 3PX -0.00002 -0.00004 0.00001 0.00001 -0.00002 109 3PY 0.00000 -0.00003 0.00001 -0.00004 0.00001 110 3PZ -0.00002 0.00000 -0.00002 0.00001 0.00001 111 15 H 1S -0.00084 -0.00027 0.00142 0.00165 0.00165 112 2S -0.00048 -0.00003 0.00027 0.00030 0.00030 113 3PX -0.00004 -0.00002 0.00001 0.00001 -0.00002 114 3PY 0.00000 -0.00002 0.00001 -0.00002 0.00001 115 3PZ -0.00003 0.00000 -0.00004 0.00001 0.00001 116 16 H 1S -0.00084 -0.00084 0.00165 0.00165 0.00142 117 2S -0.00048 -0.00048 0.00030 0.00030 0.00027 118 3PX -0.00003 -0.00003 0.00001 0.00001 -0.00004 119 3PY 0.00000 -0.00004 0.00001 -0.00002 0.00001 120 3PZ -0.00004 0.00000 -0.00002 0.00001 0.00001 121 17 N 1S 0.00000 0.00000 -0.00004 -0.00004 -0.00004 122 2S 0.00014 0.00014 0.00087 0.00087 0.00087 123 2PX 0.00026 0.00026 0.00028 0.00028 0.00162 124 2PY -0.00031 0.00026 0.00028 0.00162 0.00028 125 2PZ 0.00026 -0.00031 0.00162 0.00028 0.00028 126 3S 0.00061 0.00061 0.00088 0.00088 0.00088 127 3PX 0.00053 0.00053 -0.00003 -0.00003 0.00075 128 3PY -0.00079 0.00053 -0.00003 0.00075 -0.00003 129 3PZ 0.00053 -0.00079 0.00075 -0.00003 -0.00003 130 4XX 0.00000 0.00000 0.00000 0.00000 -0.00006 131 4YY -0.00001 0.00000 0.00000 -0.00006 0.00000 132 4ZZ 0.00000 -0.00001 -0.00006 0.00000 0.00000 133 4XY 0.00000 -0.00004 0.00004 0.00000 0.00000 134 4XZ -0.00004 0.00000 0.00000 0.00004 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00004 106 107 108 109 110 106 14 H 1S 0.21393 107 2S 0.09194 0.10131 108 3PX 0.00000 0.00000 0.00026 109 3PY 0.00000 0.00000 0.00000 0.00021 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 111 15 H 1S -0.00040 -0.00527 0.00000 0.00004 0.00004 112 2S -0.00527 -0.01263 0.00000 0.00008 0.00009 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00004 0.00009 0.00000 0.00000 0.00000 115 3PZ 0.00004 0.00008 0.00000 0.00000 0.00000 116 16 H 1S -0.00040 -0.00527 0.00004 0.00004 0.00000 117 2S -0.00527 -0.01263 0.00009 0.00008 0.00000 118 3PX 0.00004 0.00008 0.00000 0.00000 0.00000 119 3PY 0.00004 0.00009 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX -0.00015 -0.00240 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00003 0.00000 0.00000 0.00000 125 2PZ -0.00015 -0.00240 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00465 0.00000 0.00001 0.00000 127 3PX -0.00200 -0.00623 0.00003 0.00001 0.00005 128 3PY -0.00018 -0.00014 0.00001 -0.00003 0.00001 129 3PZ -0.00200 -0.00623 0.00005 0.00001 0.00003 130 4XX 0.00003 0.00021 0.00000 0.00000 0.00000 131 4YY -0.00001 -0.00022 0.00000 0.00000 0.00000 132 4ZZ 0.00003 0.00021 0.00000 0.00000 0.00000 133 4XY 0.00000 -0.00003 0.00000 0.00000 0.00000 134 4XZ 0.00009 0.00022 0.00000 0.00000 0.00000 135 4YZ 0.00000 -0.00003 0.00000 0.00000 0.00000 111 112 113 114 115 111 15 H 1S 0.21393 112 2S 0.09194 0.10131 113 3PX 0.00000 0.00000 0.00026 114 3PY 0.00000 0.00000 0.00000 0.00026 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00021 116 16 H 1S -0.00040 -0.00527 0.00004 0.00000 0.00004 117 2S -0.00527 -0.01263 0.00009 0.00000 0.00008 118 3PX 0.00004 0.00008 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00004 0.00009 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX -0.00015 -0.00240 0.00000 0.00000 0.00000 124 2PY -0.00015 -0.00240 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00003 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00465 0.00000 0.00000 0.00001 127 3PX -0.00200 -0.00623 0.00003 0.00005 0.00001 128 3PY -0.00200 -0.00623 0.00005 0.00003 0.00001 129 3PZ -0.00018 -0.00014 0.00001 0.00001 -0.00003 130 4XX 0.00003 0.00021 0.00000 0.00000 0.00000 131 4YY 0.00003 0.00021 0.00000 0.00000 0.00000 132 4ZZ -0.00001 -0.00022 0.00000 0.00000 0.00000 133 4XY 0.00009 0.00022 0.00000 0.00000 0.00000 134 4XZ 0.00000 -0.00003 0.00000 0.00000 0.00000 135 4YZ 0.00000 -0.00003 0.00000 0.00000 0.00000 116 117 118 119 120 116 16 H 1S 0.21393 117 2S 0.09194 0.10131 118 3PX 0.00000 0.00000 0.00021 119 3PY 0.00000 0.00000 0.00000 0.00026 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00003 0.00000 0.00000 0.00000 124 2PY -0.00015 -0.00240 0.00000 0.00000 0.00000 125 2PZ -0.00015 -0.00240 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00465 0.00001 0.00000 0.00000 127 3PX -0.00018 -0.00014 -0.00003 0.00001 0.00001 128 3PY -0.00200 -0.00623 0.00001 0.00003 0.00005 129 3PZ -0.00200 -0.00623 0.00001 0.00005 0.00003 130 4XX -0.00001 -0.00022 0.00000 0.00000 0.00000 131 4YY 0.00003 0.00021 0.00000 0.00000 0.00000 132 4ZZ 0.00003 0.00021 0.00000 0.00000 0.00000 133 4XY 0.00000 -0.00003 0.00000 0.00000 0.00000 134 4XZ 0.00000 -0.00003 0.00000 0.00000 0.00000 135 4YZ 0.00009 0.00022 0.00000 0.00000 0.00000 121 122 123 124 125 121 17 N 1S 2.05980 122 2S -0.02646 0.40080 123 2PX 0.00000 0.00000 0.53106 124 2PY 0.00000 0.00000 0.00000 0.53106 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.53106 126 3S -0.03896 0.38779 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.15966 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.15966 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.15966 130 4XX -0.00068 -0.00459 0.00000 0.00000 0.00000 131 4YY -0.00068 -0.00459 0.00000 0.00000 0.00000 132 4ZZ -0.00068 -0.00459 0.00000 0.00000 0.00000 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 127 128 129 130 126 3S 0.64199 127 3PX 0.00000 0.18063 128 3PY 0.00000 0.00000 0.18063 129 3PZ 0.00000 0.00000 0.00000 0.18063 130 4XX -0.00592 0.00000 0.00000 0.00000 0.00117 131 4YY -0.00592 0.00000 0.00000 0.00000 -0.00006 132 4ZZ -0.00592 0.00000 0.00000 0.00000 -0.00006 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 132 133 134 135 131 4YY 0.00117 132 4ZZ -0.00006 0.00117 133 4XY 0.00000 0.00000 0.00136 134 4XZ 0.00000 0.00000 0.00000 0.00136 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00136 Gross orbital populations: 1 1 1 C 1S 1.99207 2 2S 0.69482 3 2PX 0.69694 4 2PY 0.69694 5 2PZ 0.69694 6 3S 0.60775 7 3PX 0.27023 8 3PY 0.27023 9 3PZ 0.27023 10 4XX -0.01203 11 4YY -0.01203 12 4ZZ -0.01203 13 4XY 0.01188 14 4XZ 0.01188 15 4YZ 0.01188 16 2 H 1S 0.52576 17 2S 0.28069 18 3PX 0.00345 19 3PY 0.00421 20 3PZ 0.00421 21 3 H 1S 0.52576 22 2S 0.28069 23 3PX 0.00421 24 3PY 0.00345 25 3PZ 0.00421 26 4 H 1S 0.52576 27 2S 0.28069 28 3PX 0.00421 29 3PY 0.00421 30 3PZ 0.00345 31 5 C 1S 1.99207 32 2S 0.69482 33 2PX 0.69694 34 2PY 0.69694 35 2PZ 0.69694 36 3S 0.60775 37 3PX 0.27023 38 3PY 0.27023 39 3PZ 0.27023 40 4XX -0.01203 41 4YY -0.01203 42 4ZZ -0.01203 43 4XY 0.01188 44 4XZ 0.01188 45 4YZ 0.01188 46 6 H 1S 0.52576 47 2S 0.28069 48 3PX 0.00421 49 3PY 0.00345 50 3PZ 0.00421 51 7 H 1S 0.52576 52 2S 0.28069 53 3PX 0.00421 54 3PY 0.00421 55 3PZ 0.00345 56 8 H 1S 0.52576 57 2S 0.28069 58 3PX 0.00345 59 3PY 0.00421 60 3PZ 0.00421 61 9 C 1S 1.99207 62 2S 0.69482 63 2PX 0.69694 64 2PY 0.69694 65 2PZ 0.69694 66 3S 0.60775 67 3PX 0.27023 68 3PY 0.27023 69 3PZ 0.27023 70 4XX -0.01203 71 4YY -0.01203 72 4ZZ -0.01203 73 4XY 0.01188 74 4XZ 0.01188 75 4YZ 0.01188 76 10 H 1S 0.52576 77 2S 0.28069 78 3PX 0.00345 79 3PY 0.00421 80 3PZ 0.00421 81 11 H 1S 0.52576 82 2S 0.28069 83 3PX 0.00421 84 3PY 0.00345 85 3PZ 0.00421 86 12 H 1S 0.52576 87 2S 0.28069 88 3PX 0.00421 89 3PY 0.00421 90 3PZ 0.00345 91 13 C 1S 1.99207 92 2S 0.69482 93 2PX 0.69694 94 2PY 0.69694 95 2PZ 0.69694 96 3S 0.60775 97 3PX 0.27023 98 3PY 0.27023 99 3PZ 0.27023 100 4XX -0.01203 101 4YY -0.01203 102 4ZZ -0.01203 103 4XY 0.01188 104 4XZ 0.01188 105 4YZ 0.01188 106 14 H 1S 0.52576 107 2S 0.28069 108 3PX 0.00421 109 3PY 0.00345 110 3PZ 0.00421 111 15 H 1S 0.52576 112 2S 0.28069 113 3PX 0.00421 114 3PY 0.00421 115 3PZ 0.00345 116 16 H 1S 0.52576 117 2S 0.28069 118 3PX 0.00345 119 3PY 0.00421 120 3PZ 0.00421 121 17 N 1S 1.99176 122 2S 0.77960 123 2PX 0.82461 124 2PY 0.82461 125 2PZ 0.82461 126 3S 0.88685 127 3PX 0.41445 128 3PY 0.41445 129 3PZ 0.41445 130 4XX -0.00508 131 4YY -0.00508 132 4ZZ -0.00508 133 4XY 0.01242 134 4XZ 0.01242 135 4YZ 0.01242 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928605 0.390114 0.390114 0.390114 -0.045866 -0.002983 2 H 0.390114 0.499847 -0.023048 -0.023048 -0.002983 0.003150 3 H 0.390114 -0.023048 0.499847 -0.023048 -0.002983 -0.000388 4 H 0.390114 -0.023048 -0.023048 0.499847 0.003857 0.000010 5 C -0.045866 -0.002983 -0.002983 0.003857 4.928605 0.390114 6 H -0.002983 0.003150 -0.000388 0.000010 0.390114 0.499847 7 H 0.003857 0.000010 0.000010 -0.000192 0.390114 -0.023048 8 H -0.002983 -0.000388 0.003150 0.000010 0.390114 -0.023048 9 C -0.045866 -0.002983 0.003857 -0.002983 -0.045866 -0.002983 10 H -0.002983 -0.000388 0.000010 0.003150 0.003857 0.000010 11 H 0.003857 0.000010 -0.000192 0.000010 -0.002983 -0.000388 12 H -0.002983 0.003150 0.000010 -0.000388 -0.002983 0.003150 13 C -0.045866 0.003857 -0.002983 -0.002983 -0.045866 0.003857 14 H -0.002983 0.000010 -0.000388 0.003150 0.003857 -0.000192 15 H -0.002983 0.000010 0.003150 -0.000388 -0.002983 0.000010 16 H 0.003857 -0.000192 0.000010 0.000010 -0.002983 0.000010 17 N 0.240673 -0.028810 -0.028810 -0.028810 0.240673 -0.028810 7 8 9 10 11 12 1 C 0.003857 -0.002983 -0.045866 -0.002983 0.003857 -0.002983 2 H 0.000010 -0.000388 -0.002983 -0.000388 0.000010 0.003150 3 H 0.000010 0.003150 0.003857 0.000010 -0.000192 0.000010 4 H -0.000192 0.000010 -0.002983 0.003150 0.000010 -0.000388 5 C 0.390114 0.390114 -0.045866 0.003857 -0.002983 -0.002983 6 H -0.023048 -0.023048 -0.002983 0.000010 -0.000388 0.003150 7 H 0.499847 -0.023048 -0.002983 0.000010 0.003150 -0.000388 8 H -0.023048 0.499847 0.003857 -0.000192 0.000010 0.000010 9 C -0.002983 0.003857 4.928605 0.390114 0.390114 0.390114 10 H 0.000010 -0.000192 0.390114 0.499847 -0.023048 -0.023048 11 H 0.003150 0.000010 0.390114 -0.023048 0.499847 -0.023048 12 H -0.000388 0.000010 0.390114 -0.023048 -0.023048 0.499847 13 C -0.002983 -0.002983 -0.045866 -0.002983 -0.002983 0.003857 14 H 0.000010 0.000010 -0.002983 0.003150 -0.000388 0.000010 15 H -0.000388 0.003150 0.003857 0.000010 0.000010 -0.000192 16 H 0.003150 -0.000388 -0.002983 -0.000388 0.003150 0.000010 17 N -0.028810 -0.028810 0.240673 -0.028810 -0.028810 -0.028810 13 14 15 16 17 1 C -0.045866 -0.002983 -0.002983 0.003857 0.240673 2 H 0.003857 0.000010 0.000010 -0.000192 -0.028810 3 H -0.002983 -0.000388 0.003150 0.000010 -0.028810 4 H -0.002983 0.003150 -0.000388 0.000010 -0.028810 5 C -0.045866 0.003857 -0.002983 -0.002983 0.240673 6 H 0.003857 -0.000192 0.000010 0.000010 -0.028810 7 H -0.002983 0.000010 -0.000388 0.003150 -0.028810 8 H -0.002983 0.000010 0.003150 -0.000388 -0.028810 9 C -0.045866 -0.002983 0.003857 -0.002983 0.240673 10 H -0.002983 0.003150 0.000010 -0.000388 -0.028810 11 H -0.002983 -0.000388 0.000010 0.003150 -0.028810 12 H 0.003857 0.000010 -0.000192 0.000010 -0.028810 13 C 4.928605 0.390114 0.390114 0.390114 0.240673 14 H 0.390114 0.499847 -0.023048 -0.023048 -0.028810 15 H 0.390114 -0.023048 0.499847 -0.023048 -0.028810 16 H 0.390114 -0.023048 -0.023048 0.499847 -0.028810 17 N 0.240673 -0.028810 -0.028810 -0.028810 6.780440 Mulliken charges: 1 1 C -0.195693 2 H 0.181682 3 H 0.181682 4 H 0.181682 5 C -0.195693 6 H 0.181682 7 H 0.181682 8 H 0.181682 9 C -0.195693 10 H 0.181682 11 H 0.181682 12 H 0.181682 13 C -0.195693 14 H 0.181682 15 H 0.181682 16 H 0.181682 17 N -0.397410 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349352 5 C 0.349352 9 C 0.349352 13 C 0.349352 17 N -0.397410 Electronic spatial extent (au): = 447.2311 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= -25.8335 YY= -25.8335 ZZ= -25.8335 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= 0.9962 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.1174 YYYY= -181.1174 ZZZZ= -181.1174 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.9852 XXZZ= -53.9852 YYZZ= -53.9852 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.130643158429D+02 E-N=-9.115890101303D+02 KE= 2.120104432583D+02 Symmetry A KE= 8.621752266300D+01 Symmetry B1 KE= 4.193097353175D+01 Symmetry B2 KE= 4.193097353175D+01 Symmetry B3 KE= 4.193097353175D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.648840 21.960551 2 (T2)--O -10.414343 15.884880 3 (T2)--O -10.414343 15.884880 4 (T2)--O -10.414343 15.884880 5 (A1)--O -10.414325 15.880950 6 (A1)--O -1.196307 1.779388 7 (T2)--O -0.925498 1.424990 8 (T2)--O -0.925498 1.424990 9 (T2)--O -0.925498 1.424990 10 (A1)--O -0.807503 1.477497 11 (T2)--O -0.698930 1.209832 12 (T2)--O -0.698930 1.209832 13 (T2)--O -0.698930 1.209832 14 (E)--O -0.622424 1.005188 15 (E)--O -0.622424 1.005188 16 (T1)--O -0.580328 1.123459 17 (T1)--O -0.580328 1.123459 18 (T1)--O -0.580328 1.123459 19 (T2)--O -0.579314 1.322326 20 (T2)--O -0.579314 1.322326 21 (T2)--O -0.579314 1.322326 22 (A1)--V -0.133014 1.098649 23 (A1)--V -0.068727 1.893292 24 (T2)--V -0.066607 1.239000 25 (T2)--V -0.066607 1.239000 26 (T2)--V -0.066607 1.239000 27 (T2)--V -0.026355 1.421680 28 (T2)--V -0.026355 1.421680 29 (T2)--V -0.026355 1.421680 30 (E)--V -0.011644 0.925398 31 (E)--V -0.011644 0.925398 32 (T2)--V -0.004249 1.250232 33 (T2)--V -0.004249 1.250232 34 (T2)--V -0.004249 1.250232 35 (T1)--V 0.038865 1.082362 36 (T1)--V 0.038865 1.082362 37 (T1)--V 0.038865 1.082362 38 (T2)--V 0.291531 1.859939 39 (T2)--V 0.291531 1.859939 40 (T2)--V 0.291531 1.859939 41 (E)--V 0.296763 1.612338 42 (E)--V 0.296763 1.612338 43 (A1)--V 0.371174 2.561278 44 (T2)--V 0.448543 1.799912 45 (T2)--V 0.448543 1.799912 46 (T2)--V 0.448543 1.799912 47 (T2)--V 0.548147 2.689970 48 (T2)--V 0.548147 2.689970 49 (T2)--V 0.548147 2.689970 50 (T1)--V 0.624910 2.185051 51 (T1)--V 0.624910 2.185051 52 (T1)--V 0.624910 2.185051 53 (T1)--V 0.678488 2.038660 54 (T1)--V 0.678488 2.038660 55 (T1)--V 0.678488 2.038660 56 (A1)--V 0.679621 2.464326 57 (A1)--V 0.729993 2.009184 58 (T2)--V 0.731256 2.542587 59 (T2)--V 0.731256 2.542587 60 (T2)--V 0.731256 2.542587 61 (E)--V 0.738276 2.409667 62 (E)--V 0.738276 2.409667 63 (T2)--V 0.779177 2.515306 64 (T2)--V 0.779177 2.515306 65 (T2)--V 0.779177 2.515306 66 (E)--V 1.035984 2.366803 67 (E)--V 1.035984 2.366803 68 (T2)--V 1.274689 2.475554 69 (T2)--V 1.274689 2.475554 70 (T2)--V 1.274689 2.475554 71 (T1)--V 1.302715 2.559746 72 (T1)--V 1.302715 2.559746 73 (T1)--V 1.302715 2.559746 74 (A1)--V 1.587956 3.270838 75 (T2)--V 1.618530 3.117650 76 (T2)--V 1.618530 3.117650 77 (T2)--V 1.618530 3.117650 78 (E)--V 1.638793 2.948231 79 (E)--V 1.638793 2.948231 80 (T2)--V 1.692391 3.373036 81 (T2)--V 1.692391 3.373036 82 (T2)--V 1.692391 3.373036 83 (T1)--V 1.822428 2.892324 84 (T1)--V 1.822428 2.892324 85 (T1)--V 1.822428 2.892324 86 (A2)--V 1.836700 2.834340 87 (T2)--V 1.868630 3.234442 88 (T2)--V 1.868630 3.234442 89 (T2)--V 1.868630 3.234442 90 (A1)--V 1.905852 3.697637 91 (T1)--V 1.913419 3.203187 92 (T1)--V 1.913419 3.203187 93 (T1)--V 1.913419 3.203187 94 (E)--V 1.923777 3.138823 95 (E)--V 1.923777 3.138823 96 (T2)--V 2.105052 3.465544 97 (T2)--V 2.105052 3.465544 98 (T2)--V 2.105052 3.465544 99 (T1)--V 2.218032 3.346943 100 (T1)--V 2.218032 3.346943 101 (T1)--V 2.218032 3.346943 102 (E)--V 2.406924 3.679527 103 (E)--V 2.406924 3.679527 104 (T2)--V 2.441438 3.629422 105 (T2)--V 2.441438 3.629422 106 (T2)--V 2.441438 3.629422 107 (A1)--V 2.472719 3.569020 108 (T2)--V 2.478683 3.767952 109 (T2)--V 2.478683 3.767952 110 (T2)--V 2.478683 3.767952 111 (T1)--V 2.664225 3.788604 112 (T1)--V 2.664225 3.788604 113 (T1)--V 2.664225 3.788604 114 (E)--V 2.712544 4.020215 115 (E)--V 2.712544 4.020215 116 (T2)--V 2.752713 4.201525 117 (T2)--V 2.752713 4.201525 118 (T2)--V 2.752713 4.201525 119 (A1)--V 2.959817 4.909900 120 (T2)--V 3.037604 4.951233 121 (T2)--V 3.037604 4.951233 122 (T2)--V 3.037604 4.951233 123 (T1)--V 3.205422 5.056786 124 (T1)--V 3.205422 5.056786 125 (T1)--V 3.205422 5.056786 126 (T2)--V 3.233260 5.099109 127 (T2)--V 3.233260 5.099109 128 (T2)--V 3.233260 5.099109 129 (E)--V 3.324651 5.147401 130 (E)--V 3.324651 5.147401 131 (A1)--V 3.962818 10.540613 132 (A1)--V 4.311094 10.095179 133 (T2)--V 4.331698 10.115248 134 (T2)--V 4.331698 10.115248 135 (T2)--V 4.331698 10.115248 Total kinetic energy from orbitals= 2.120104432583D+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: Fiw17_Optimisation_frequency_MO 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 C 1 S Cor( 1S) 1.99947 -10.29167 2 C 1 S Val( 2S) 1.11518 -0.47638 3 C 1 S Ryd( 3S) 0.00132 1.10821 4 C 1 S Ryd( 4S) 0.00001 4.13164 5 C 1 px Val( 2p) 1.11811 -0.28834 6 C 1 px Ryd( 3p) 0.00313 0.48242 7 C 1 py Val( 2p) 1.11811 -0.28834 8 C 1 py Ryd( 3p) 0.00313 0.48242 9 C 1 pz Val( 2p) 1.11811 -0.28834 10 C 1 pz Ryd( 3p) 0.00313 0.48242 11 C 1 dxy Ryd( 3d) 0.00114 2.26505 12 C 1 dxz Ryd( 3d) 0.00114 2.26505 13 C 1 dyz Ryd( 3d) 0.00114 2.26505 14 C 1 dx2y2 Ryd( 3d) 0.00017 1.85416 15 C 1 dz2 Ryd( 3d) 0.00017 1.85416 16 H 2 S Val( 1S) 0.72991 -0.09186 17 H 2 S Ryd( 2S) 0.00050 0.47449 18 H 2 px Ryd( 2p) 0.00012 2.35329 19 H 2 py Ryd( 2p) 0.00019 2.37473 20 H 2 pz Ryd( 2p) 0.00019 2.37473 21 H 3 S Val( 1S) 0.72991 -0.09186 22 H 3 S Ryd( 2S) 0.00050 0.47449 23 H 3 px Ryd( 2p) 0.00019 2.37473 24 H 3 py Ryd( 2p) 0.00012 2.35329 25 H 3 pz Ryd( 2p) 0.00019 2.37473 26 H 4 S Val( 1S) 0.72991 -0.09186 27 H 4 S Ryd( 2S) 0.00050 0.47449 28 H 4 px Ryd( 2p) 0.00019 2.37473 29 H 4 py Ryd( 2p) 0.00019 2.37473 30 H 4 pz Ryd( 2p) 0.00012 2.35329 31 C 5 S Cor( 1S) 1.99947 -10.29167 32 C 5 S Val( 2S) 1.11518 -0.47638 33 C 5 S Ryd( 3S) 0.00132 1.10821 34 C 5 S Ryd( 4S) 0.00001 4.13164 35 C 5 px Val( 2p) 1.11811 -0.28834 36 C 5 px Ryd( 3p) 0.00313 0.48242 37 C 5 py Val( 2p) 1.11811 -0.28834 38 C 5 py Ryd( 3p) 0.00313 0.48242 39 C 5 pz Val( 2p) 1.11811 -0.28834 40 C 5 pz Ryd( 3p) 0.00313 0.48242 41 C 5 dxy Ryd( 3d) 0.00114 2.26505 42 C 5 dxz Ryd( 3d) 0.00114 2.26505 43 C 5 dyz Ryd( 3d) 0.00114 2.26505 44 C 5 dx2y2 Ryd( 3d) 0.00017 1.85416 45 C 5 dz2 Ryd( 3d) 0.00017 1.85416 46 H 6 S Val( 1S) 0.72991 -0.09186 47 H 6 S Ryd( 2S) 0.00050 0.47449 48 H 6 px Ryd( 2p) 0.00019 2.37473 49 H 6 py Ryd( 2p) 0.00012 2.35329 50 H 6 pz Ryd( 2p) 0.00019 2.37473 51 H 7 S Val( 1S) 0.72991 -0.09186 52 H 7 S Ryd( 2S) 0.00050 0.47449 53 H 7 px Ryd( 2p) 0.00019 2.37473 54 H 7 py Ryd( 2p) 0.00019 2.37473 55 H 7 pz Ryd( 2p) 0.00012 2.35329 56 H 8 S Val( 1S) 0.72991 -0.09186 57 H 8 S Ryd( 2S) 0.00050 0.47449 58 H 8 px Ryd( 2p) 0.00012 2.35329 59 H 8 py Ryd( 2p) 0.00019 2.37473 60 H 8 pz Ryd( 2p) 0.00019 2.37473 61 C 9 S Cor( 1S) 1.99947 -10.29167 62 C 9 S Val( 2S) 1.11518 -0.47638 63 C 9 S Ryd( 3S) 0.00132 1.10821 64 C 9 S Ryd( 4S) 0.00001 4.13164 65 C 9 px Val( 2p) 1.11811 -0.28834 66 C 9 px Ryd( 3p) 0.00313 0.48242 67 C 9 py Val( 2p) 1.11811 -0.28834 68 C 9 py Ryd( 3p) 0.00313 0.48242 69 C 9 pz Val( 2p) 1.11811 -0.28834 70 C 9 pz Ryd( 3p) 0.00313 0.48242 71 C 9 dxy Ryd( 3d) 0.00114 2.26505 72 C 9 dxz Ryd( 3d) 0.00114 2.26505 73 C 9 dyz Ryd( 3d) 0.00114 2.26505 74 C 9 dx2y2 Ryd( 3d) 0.00017 1.85416 75 C 9 dz2 Ryd( 3d) 0.00017 1.85416 76 H 10 S Val( 1S) 0.72991 -0.09186 77 H 10 S Ryd( 2S) 0.00050 0.47449 78 H 10 px Ryd( 2p) 0.00012 2.35329 79 H 10 py Ryd( 2p) 0.00019 2.37473 80 H 10 pz Ryd( 2p) 0.00019 2.37473 81 H 11 S Val( 1S) 0.72991 -0.09186 82 H 11 S Ryd( 2S) 0.00050 0.47449 83 H 11 px Ryd( 2p) 0.00019 2.37473 84 H 11 py Ryd( 2p) 0.00012 2.35329 85 H 11 pz Ryd( 2p) 0.00019 2.37473 86 H 12 S Val( 1S) 0.72991 -0.09186 87 H 12 S Ryd( 2S) 0.00050 0.47449 88 H 12 px Ryd( 2p) 0.00019 2.37473 89 H 12 py Ryd( 2p) 0.00019 2.37473 90 H 12 pz Ryd( 2p) 0.00012 2.35329 91 C 13 S Cor( 1S) 1.99947 -10.29167 92 C 13 S Val( 2S) 1.11518 -0.47638 93 C 13 S Ryd( 3S) 0.00132 1.10821 94 C 13 S Ryd( 4S) 0.00001 4.13164 95 C 13 px Val( 2p) 1.11811 -0.28834 96 C 13 px Ryd( 3p) 0.00313 0.48242 97 C 13 py Val( 2p) 1.11811 -0.28834 98 C 13 py Ryd( 3p) 0.00313 0.48242 99 C 13 pz Val( 2p) 1.11811 -0.28834 100 C 13 pz Ryd( 3p) 0.00313 0.48242 101 C 13 dxy Ryd( 3d) 0.00114 2.26505 102 C 13 dxz Ryd( 3d) 0.00114 2.26505 103 C 13 dyz Ryd( 3d) 0.00114 2.26505 104 C 13 dx2y2 Ryd( 3d) 0.00017 1.85416 105 C 13 dz2 Ryd( 3d) 0.00017 1.85416 106 H 14 S Val( 1S) 0.72991 -0.09186 107 H 14 S Ryd( 2S) 0.00050 0.47449 108 H 14 px Ryd( 2p) 0.00019 2.37473 109 H 14 py Ryd( 2p) 0.00012 2.35329 110 H 14 pz Ryd( 2p) 0.00019 2.37473 111 H 15 S Val( 1S) 0.72991 -0.09186 112 H 15 S Ryd( 2S) 0.00050 0.47449 113 H 15 px Ryd( 2p) 0.00019 2.37473 114 H 15 py Ryd( 2p) 0.00019 2.37473 115 H 15 pz Ryd( 2p) 0.00012 2.35329 116 H 16 S Val( 1S) 0.72991 -0.09186 117 H 16 S Ryd( 2S) 0.00050 0.47449 118 H 16 px Ryd( 2p) 0.00012 2.35329 119 H 16 py Ryd( 2p) 0.00019 2.37473 120 H 16 pz Ryd( 2p) 0.00019 2.37473 121 N 17 S Cor( 1S) 1.99950 -14.47985 122 N 17 S Val( 2S) 1.25396 -0.81919 123 N 17 S Ryd( 3S) 0.00062 1.57246 124 N 17 S Ryd( 4S) 0.00000 3.84387 125 N 17 px Val( 2p) 1.34528 -0.49705 126 N 17 px Ryd( 3p) 0.00024 0.77528 127 N 17 py Val( 2p) 1.34528 -0.49705 128 N 17 py Ryd( 3p) 0.00024 0.77528 129 N 17 pz Val( 2p) 1.34528 -0.49705 130 N 17 pz Ryd( 3p) 0.00024 0.77528 131 N 17 dxy Ryd( 3d) 0.00106 2.14100 132 N 17 dxz Ryd( 3d) 0.00106 2.14100 133 N 17 dyz Ryd( 3d) 0.00106 2.14100 134 N 17 dx2y2 Ryd( 3d) 0.00069 1.71261 135 N 17 dz2 Ryd( 3d) 0.00069 1.71261 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.48346 1.99947 4.46951 0.01449 6.48346 H 2 0.26909 0.00000 0.72991 0.00100 0.73091 H 3 0.26909 0.00000 0.72991 0.00100 0.73091 H 4 0.26909 0.00000 0.72991 0.00100 0.73091 C 5 -0.48346 1.99947 4.46951 0.01449 6.48346 H 6 0.26909 0.00000 0.72991 0.00100 0.73091 H 7 0.26909 0.00000 0.72991 0.00100 0.73091 H 8 0.26909 0.00000 0.72991 0.00100 0.73091 C 9 -0.48346 1.99947 4.46951 0.01449 6.48346 H 10 0.26909 0.00000 0.72991 0.00100 0.73091 H 11 0.26909 0.00000 0.72991 0.00100 0.73091 H 12 0.26909 0.00000 0.72991 0.00100 0.73091 C 13 -0.48346 1.99947 4.46951 0.01449 6.48346 H 14 0.26909 0.00000 0.72991 0.00100 0.73091 H 15 0.26909 0.00000 0.72991 0.00100 0.73091 H 16 0.26909 0.00000 0.72991 0.00100 0.73091 N 17 -0.29519 1.99950 5.28978 0.00590 7.29519 ======================================================================= * Total * 1.00000 9.99736 31.92676 0.07588 42.00000 Natural Population -------------------------------------------------------- Core 9.99736 ( 99.9736% of 10) Valence 31.92676 ( 99.7711% of 32) Natural Minimal Basis 41.92412 ( 99.8193% of 42) Natural Rydberg Basis 0.07588 ( 0.1807% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 2 1S( 0.73) H 3 1S( 0.73) H 4 1S( 0.73) C 5 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 6 1S( 0.73) H 7 1S( 0.73) H 8 1S( 0.73) C 9 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 10 1S( 0.73) H 11 1S( 0.73) H 12 1S( 0.73) C 13 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 14 1S( 0.73) H 15 1S( 0.73) H 16 1S( 0.73) N 17 [core]2S( 1.25)2p( 4.04) 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 41.82975 0.17025 5 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99735 ( 99.973% of 10) Valence Lewis 31.83240 ( 99.476% of 32) ================== ============================ Total Lewis 41.82975 ( 99.595% of 42) ----------------------------------------------------- Valence non-Lewis 0.12706 ( 0.303% of 42) Rydberg non-Lewis 0.04320 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.17025 ( 0.405% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99119) BD ( 1) C 1 - H 2 ( 63.47%) 0.7967* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.5152 0.0245 0.4844 0.0069 0.4844 0.0069 -0.0141 -0.0141 0.0104 0.0035 -0.0020 ( 36.53%) 0.6044* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0101 -0.0146 -0.0146 2. (1.99119) BD ( 1) C 1 - H 3 ( 63.47%) 0.7967* C 1 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 0.0245 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 3. (1.99119) BD ( 1) C 1 - H 4 ( 63.47%) 0.7967* C 1 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 0.0245 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 4. (1.98454) BD ( 1) C 1 - N 17 ( 33.65%) 0.5801* C 1 s( 20.78%)p 3.81( 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 ( 66.35%) 0.8146* N 17 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 5. (1.99119) BD ( 1) C 5 - H 6 ( 63.47%) 0.7967* C 5 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 0.0245 -0.4844 -0.0069 0.0141 0.0104 -0.0141 0.0035 0.0020 ( 36.53%) 0.6044* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 0.0101 0.0146 6. (1.99119) BD ( 1) C 5 - H 7 ( 63.47%) 0.7967* C 5 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 -0.0245 -0.0104 -0.0141 -0.0141 0.0000 -0.0040 ( 36.53%) 0.6044* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 -0.0146 -0.0101 7. (1.99119) BD ( 1) C 5 - H 8 ( 63.47%) 0.7967* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.5152 0.0245 0.4844 0.0069 -0.4844 -0.0069 0.0141 -0.0141 0.0104 -0.0035 0.0020 ( 36.53%) 0.6044* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0101 -0.0146 0.0146 8. (1.98454) BD ( 1) C 5 - N 17 ( 33.65%) 0.5801* C 5 s( 20.78%)p 3.81( 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 ( 66.35%) 0.8146* N 17 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 9. (1.99119) BD ( 1) C 9 - H 10 ( 63.47%) 0.7967* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.5152 -0.0245 0.4844 0.0069 -0.4844 -0.0069 0.0141 -0.0141 -0.0104 0.0035 -0.0020 ( 36.53%) 0.6044* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0101 -0.0146 0.0146 10. (1.99119) BD ( 1) C 9 - H 11 ( 63.47%) 0.7967* C 9 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 -0.0245 0.4844 0.0069 -0.0141 -0.0104 -0.0141 0.0035 0.0020 ( 36.53%) 0.6044* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 -0.0101 -0.0146 11. (1.99119) BD ( 1) C 9 - H 12 ( 63.47%) 0.7967* C 9 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 0.0245 0.0104 0.0141 -0.0141 0.0000 -0.0040 ( 36.53%) 0.6044* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 0.0146 0.0101 12. (1.98454) BD ( 1) C 9 - N 17 ( 33.65%) 0.5801* C 9 s( 20.78%)p 3.81( 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 ( 66.35%) 0.8146* N 17 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 13. (1.99119) BD ( 1) C 13 - H 14 ( 63.47%) 0.7967* C 13 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 -0.0245 -0.4844 -0.0069 0.0141 -0.0104 -0.0141 -0.0035 -0.0020 ( 36.53%) 0.6044* H 14 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 -0.0101 0.0146 14. (1.99119) BD ( 1) C 13 - H 15 ( 63.47%) 0.7967* C 13 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 -0.0245 -0.0104 0.0141 -0.0141 0.0000 0.0040 ( 36.53%) 0.6044* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 0.0146 -0.0101 15. (1.99119) BD ( 1) C 13 - H 16 ( 63.47%) 0.7967* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.5152 -0.0245 0.4844 0.0069 0.4844 0.0069 -0.0141 -0.0141 -0.0104 -0.0035 0.0020 ( 36.53%) 0.6044* H 16 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0101 -0.0146 -0.0146 16. (1.98454) BD ( 1) C 13 - N 17 ( 33.65%) 0.5801* C 13 s( 20.78%)p 3.81( 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 ( 66.35%) 0.8146* N 17 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 17. (1.99946) CR ( 1) C 1 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 18. (1.99946) CR ( 1) C 5 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 9 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 13 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. (1.99950) CR ( 1) N 17 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 22. (0.00304) RY*( 1) C 1 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 0.1723 -0.1755 0.1956 -0.0030 23. (0.00304) RY*( 2) C 1 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 0.0178 0.7748 0.2008 -0.1031 -0.0977 -0.0030 -0.1956 24. (0.00145) RY*( 3) C 1 s( 61.17%)p 0.61( 37.10%)d 0.03( 1.73%) 0.0000 -0.0061 0.7820 0.0071 -0.0253 0.3508 -0.0253 0.3508 -0.0253 0.3508 0.0759 0.0759 0.0759 0.0000 0.0000 25. (0.00027) RY*( 4) C 1 s( 36.90%)p 1.64( 60.45%)d 0.07( 2.65%) 0.0000 0.0160 0.5764 0.1911 0.0195 -0.4485 0.0195 -0.4485 0.0195 -0.4485 0.0940 0.0940 0.0940 0.0000 0.0000 26. (0.00001) RY*( 5) C 1 s( 1.86%)p 2.34( 4.35%)d50.49( 93.79%) 27. (0.00001) RY*( 6) C 1 s( 1.85%)p 2.36( 4.37%)d50.74( 93.78%) 28. (0.00001) RY*( 7) C 1 s( 1.93%)p 2.23( 4.30%)d48.60( 93.78%) 29. (0.00001) RY*( 8) C 1 s( 0.00%)p 1.00( 3.58%)d26.90( 96.42%) 30. (0.00001) RY*( 9) C 1 s( 0.00%)p 1.00( 3.58%)d26.90( 96.42%) 31. (0.00000) RY*(10) C 1 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 32. (0.00050) RY*( 1) H 2 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0199 0.0295 0.0295 33. (0.00006) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 34. (0.00005) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 35. (0.00000) RY*( 4) H 2 s( 0.26%)p99.99( 99.74%) 36. (0.00050) RY*( 1) H 3 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0295 -0.0199 0.0295 37. (0.00006) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 38. (0.00005) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 39. (0.00000) RY*( 4) H 3 s( 0.26%)p99.99( 99.74%) 40. (0.00050) RY*( 1) H 4 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0295 0.0295 -0.0199 41. (0.00006) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 42. (0.00005) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 43. (0.00000) RY*( 4) H 4 s( 0.26%)p99.99( 99.74%) 44. (0.00304) RY*( 1) C 5 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 0.1723 -0.1755 -0.1956 0.0030 45. (0.00304) RY*( 2) C 5 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 0.0178 0.7748 0.2008 0.1031 0.0977 -0.0030 -0.1956 46. (0.00145) RY*( 3) C 5 s( 61.17%)p 0.61( 37.10%)d 0.03( 1.73%) 0.0000 -0.0061 0.7820 0.0071 0.0253 -0.3508 0.0253 -0.3508 -0.0253 0.3508 0.0759 -0.0759 -0.0759 0.0000 0.0000 47. (0.00027) RY*( 4) C 5 s( 36.90%)p 1.64( 60.45%)d 0.07( 2.65%) 0.0000 0.0160 0.5764 0.1911 -0.0195 0.4485 -0.0195 0.4485 0.0195 -0.4485 0.0940 -0.0940 -0.0940 0.0000 0.0000 48. (0.00001) RY*( 5) C 5 s( 1.86%)p 2.34( 4.35%)d50.49( 93.79%) 49. (0.00001) RY*( 6) C 5 s( 1.85%)p 2.36( 4.37%)d50.74( 93.78%) 50. (0.00001) RY*( 7) C 5 s( 1.93%)p 2.23( 4.30%)d48.60( 93.78%) 51. (0.00001) RY*( 8) C 5 s( 0.00%)p 1.00( 3.58%)d26.90( 96.42%) 52. (0.00001) RY*( 9) C 5 s( 0.00%)p 1.00( 3.58%)d26.90( 96.42%) 53. (0.00000) RY*(10) C 5 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 54. (0.00050) RY*( 1) H 6 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0295 0.0199 0.0295 55. (0.00006) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 56. (0.00005) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 57. (0.00000) RY*( 4) H 6 s( 0.26%)p99.99( 99.74%) 58. (0.00050) RY*( 1) H 7 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0295 -0.0295 -0.0199 59. (0.00006) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 60. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 61. (0.00000) RY*( 4) H 7 s( 0.26%)p99.99( 99.74%) 62. (0.00050) RY*( 1) H 8 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0199 -0.0295 0.0295 63. (0.00006) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 64. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 65. (0.00000) RY*( 4) H 8 s( 0.26%)p99.99( 99.74%) 66. (0.00304) RY*( 1) C 9 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 0.1723 0.1755 0.1956 -0.0030 67. (0.00304) RY*( 2) C 9 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 0.0178 0.7748 0.2008 0.1031 -0.0977 0.0030 0.1956 68. (0.00145) RY*( 3) C 9 s( 61.17%)p 0.61( 37.10%)d 0.03( 1.73%) 0.0000 -0.0061 0.7820 0.0071 0.0253 -0.3508 -0.0253 0.3508 0.0253 -0.3508 -0.0759 0.0759 -0.0759 0.0000 0.0000 69. (0.00027) RY*( 4) C 9 s( 36.90%)p 1.64( 60.45%)d 0.07( 2.65%) 0.0000 0.0160 0.5764 0.1911 -0.0195 0.4485 0.0195 -0.4485 -0.0195 0.4485 -0.0940 0.0940 -0.0940 0.0000 0.0000 70. (0.00001) RY*( 5) C 9 s( 1.86%)p 2.34( 4.35%)d50.49( 93.79%) 71. (0.00001) RY*( 6) C 9 s( 1.85%)p 2.36( 4.37%)d50.74( 93.78%) 72. (0.00001) RY*( 7) C 9 s( 1.93%)p 2.23( 4.30%)d48.60( 93.78%) 73. (0.00001) RY*( 8) C 9 s( 0.00%)p 1.00( 3.58%)d26.90( 96.42%) 74. (0.00001) RY*( 9) C 9 s( 0.00%)p 1.00( 3.58%)d26.90( 96.42%) 75. (0.00000) RY*(10) C 9 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 76. (0.00050) RY*( 1) H 10 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0199 0.0295 -0.0295 77. (0.00006) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 78. (0.00005) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 79. (0.00000) RY*( 4) H 10 s( 0.26%)p99.99( 99.74%) 80. (0.00050) RY*( 1) H 11 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0295 -0.0199 -0.0295 81. (0.00006) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 82. (0.00005) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 83. (0.00000) RY*( 4) H 11 s( 0.26%)p99.99( 99.74%) 84. (0.00050) RY*( 1) H 12 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0295 0.0295 0.0199 85. (0.00006) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 86. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 87. (0.00000) RY*( 4) H 12 s( 0.26%)p99.99( 99.74%) 88. (0.00304) RY*( 1) C 13 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 0.1723 0.1755 -0.1956 0.0030 89. (0.00304) RY*( 2) C 13 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 0.0178 0.7748 0.2008 -0.1031 0.0977 0.0030 0.1956 90. (0.00145) RY*( 3) C 13 s( 61.17%)p 0.61( 37.10%)d 0.03( 1.73%) 0.0000 -0.0061 0.7820 0.0071 -0.0253 0.3508 0.0253 -0.3508 0.0253 -0.3508 -0.0759 -0.0759 0.0759 0.0000 0.0000 91. (0.00027) RY*( 4) C 13 s( 36.90%)p 1.64( 60.45%)d 0.07( 2.65%) 0.0000 0.0160 0.5764 0.1911 0.0195 -0.4485 -0.0195 0.4485 -0.0195 0.4485 -0.0940 -0.0940 0.0940 0.0000 0.0000 92. (0.00001) RY*( 5) C 13 s( 1.86%)p 2.34( 4.35%)d50.49( 93.79%) 93. (0.00001) RY*( 6) C 13 s( 1.85%)p 2.36( 4.37%)d50.74( 93.78%) 94. (0.00001) RY*( 7) C 13 s( 1.93%)p 2.23( 4.30%)d48.60( 93.78%) 95. (0.00001) RY*( 8) C 13 s( 0.00%)p 1.00( 3.58%)d26.90( 96.42%) 96. (0.00001) RY*( 9) C 13 s( 0.00%)p 1.00( 3.58%)d26.90( 96.42%) 97. (0.00000) RY*(10) C 13 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 98. (0.00050) RY*( 1) H 14 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0295 0.0199 -0.0295 99. (0.00006) RY*( 2) H 14 s( 0.00%)p 1.00(100.00%) 100. (0.00005) RY*( 3) H 14 s( 0.00%)p 1.00(100.00%) 101. (0.00000) RY*( 4) H 14 s( 0.26%)p99.99( 99.74%) 102. (0.00050) RY*( 1) H 15 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0295 -0.0295 0.0199 103. (0.00006) RY*( 2) H 15 s( 0.00%)p 1.00(100.00%) 104. (0.00005) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 105. (0.00000) RY*( 4) H 15 s( 0.26%)p99.99( 99.74%) 106. (0.00050) RY*( 1) H 16 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0199 -0.0295 -0.0295 107. (0.00006) RY*( 2) H 16 s( 0.00%)p 1.00(100.00%) 108. (0.00005) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 109. (0.00000) RY*( 4) H 16 s( 0.26%)p99.99( 99.74%) 110. (0.00069) RY*( 1) N 17 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 111. (0.00069) RY*( 2) N 17 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 112. (0.00062) RY*( 3) N 17 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 113. (0.00058) RY*( 4) N 17 s( 0.00%)p 1.00( 5.85%)d16.11( 94.15%) 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2410 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9703 0.0000 0.0000 114. (0.00058) RY*( 5) N 17 s( 0.00%)p 1.00( 5.85%)d16.11( 94.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2410 0.9703 0.0000 0.0000 0.0000 0.0000 115. (0.00058) RY*( 6) N 17 s( 0.00%)p 1.00( 5.85%)d16.11( 94.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2410 0.0000 0.0000 0.0000 0.9703 0.0000 0.0000 0.0000 116. (0.00022) RY*( 7) N 17 s( 0.00%)p 1.00( 94.20%)d 0.06( 5.80%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0048 0.9705 0.2409 0.0000 0.0000 0.0000 0.0000 117. (0.00022) RY*( 8) N 17 s( 0.00%)p 1.00( 94.20%)d 0.06( 5.80%) 0.0000 0.0000 0.0000 0.0000 -0.0048 0.9705 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2409 0.0000 0.0000 118. (0.00022) RY*( 9) N 17 s( 0.00%)p 1.00( 94.20%)d 0.06( 5.80%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0048 0.9705 0.0000 0.0000 0.0000 0.2409 0.0000 0.0000 0.0000 119. (0.00000) RY*(10) N 17 s(100.00%) 120. (0.00458) BD*( 1) C 1 - H 2 ( 36.53%) 0.6044* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.5152 -0.0245 -0.4844 -0.0069 -0.4844 -0.0069 0.0141 0.0141 -0.0104 -0.0035 0.0020 ( 63.47%) -0.7967* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0101 0.0146 0.0146 121. (0.00458) BD*( 1) C 1 - H 3 ( 36.53%) 0.6044* C 1 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 -0.0245 -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 122. (0.00458) BD*( 1) C 1 - H 4 ( 36.53%) 0.6044* C 1 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 -0.0245 -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 123. (0.01802) BD*( 1) C 1 - N 17 ( 66.35%) 0.8146* C 1 s( 20.78%)p 3.81( 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 ( 33.65%) -0.5801* N 17 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 124. (0.00458) BD*( 1) C 5 - H 6 ( 36.53%) 0.6044* C 5 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 -0.0245 0.4844 0.0069 -0.0141 -0.0104 0.0141 -0.0035 -0.0020 ( 63.47%) -0.7967* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 -0.0101 -0.0146 125. (0.00458) BD*( 1) C 5 - H 7 ( 36.53%) 0.6044* C 5 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 0.0245 0.0104 0.0141 0.0141 0.0000 0.0040 ( 63.47%) -0.7967* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 0.0146 0.0101 126. (0.00458) BD*( 1) C 5 - H 8 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.5152 -0.0245 -0.4844 -0.0069 0.4844 0.0069 -0.0141 0.0141 -0.0104 0.0035 -0.0020 ( 63.47%) -0.7967* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0101 0.0146 -0.0146 127. (0.01802) BD*( 1) C 5 - N 17 ( 66.35%) 0.8146* C 5 s( 20.78%)p 3.81( 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 ( 33.65%) -0.5801* N 17 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 128. (0.00458) BD*( 1) C 9 - H 10 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.5152 0.0245 -0.4844 -0.0069 0.4844 0.0069 -0.0141 0.0141 0.0104 -0.0035 0.0020 ( 63.47%) -0.7967* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0101 0.0146 -0.0146 129. (0.00458) BD*( 1) C 9 - H 11 ( 36.53%) 0.6044* C 9 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 0.0245 -0.4844 -0.0069 0.0141 0.0104 0.0141 -0.0035 -0.0020 ( 63.47%) -0.7967* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 0.0101 0.0146 130. (0.00458) BD*( 1) C 9 - H 12 ( 36.53%) 0.6044* C 9 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 -0.0245 -0.0104 -0.0141 0.0141 0.0000 0.0040 ( 63.47%) -0.7967* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 -0.0146 -0.0101 131. (0.01802) BD*( 1) C 9 - N 17 ( 66.35%) 0.8146* C 9 s( 20.78%)p 3.81( 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 ( 33.65%) -0.5801* N 17 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 132. (0.00458) BD*( 1) C 13 - H 14 ( 36.53%) 0.6044* C 13 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 0.0245 0.4844 0.0069 -0.0141 0.0104 0.0141 0.0035 0.0020 ( 63.47%) -0.7967* H 14 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 0.0101 -0.0146 133. (0.00458) BD*( 1) C 13 - H 15 ( 36.53%) 0.6044* C 13 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 0.0245 0.0104 -0.0141 0.0141 0.0000 -0.0040 ( 63.47%) -0.7967* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 -0.0146 0.0101 134. (0.00458) BD*( 1) C 13 - H 16 ( 36.53%) 0.6044* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.5152 0.0245 -0.4844 -0.0069 -0.4844 -0.0069 0.0141 0.0141 0.0104 0.0035 -0.0020 ( 63.47%) -0.7967* H 16 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0101 0.0146 0.0146 135. (0.01802) BD*( 1) C 13 - N 17 ( 66.35%) 0.8146* C 13 s( 20.78%)p 3.81( 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 ( 33.65%) -0.5801* N 17 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 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) C 1 - H 2 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 2. BD ( 1) C 1 - H 3 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 3. BD ( 1) C 1 - H 4 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 4. BD ( 1) C 1 - N 17 / 45. RY*( 2) C 5 1.28 1.60 0.040 4. BD ( 1) C 1 - N 17 / 66. RY*( 1) C 9 0.94 1.60 0.035 4. BD ( 1) C 1 - N 17 / 88. RY*( 1) C 13 0.98 1.60 0.035 4. BD ( 1) C 1 - N 17 /125. BD*( 1) C 5 - H 7 1.08 1.18 0.032 4. BD ( 1) C 1 - N 17 /127. BD*( 1) C 5 - N 17 0.66 0.97 0.023 4. BD ( 1) C 1 - N 17 /129. BD*( 1) C 9 - H 11 1.08 1.18 0.032 4. BD ( 1) C 1 - N 17 /131. BD*( 1) C 9 - N 17 0.66 0.97 0.023 4. BD ( 1) C 1 - N 17 /134. BD*( 1) C 13 - H 16 1.08 1.18 0.032 4. BD ( 1) C 1 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 5. BD ( 1) C 5 - H 6 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 6. BD ( 1) C 5 - H 7 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 7. BD ( 1) C 5 - H 8 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 8. BD ( 1) C 5 - N 17 / 23. RY*( 2) C 1 1.28 1.60 0.040 8. BD ( 1) C 5 - N 17 / 66. RY*( 1) C 9 0.98 1.60 0.035 8. BD ( 1) C 5 - N 17 / 88. RY*( 1) C 13 0.94 1.60 0.035 8. BD ( 1) C 5 - N 17 /122. BD*( 1) C 1 - H 4 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 8. BD ( 1) C 5 - N 17 /128. BD*( 1) C 9 - H 10 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /131. BD*( 1) C 9 - N 17 0.66 0.97 0.023 8. BD ( 1) C 5 - N 17 /132. BD*( 1) C 13 - H 14 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 9. BD ( 1) C 9 - H 10 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 10. BD ( 1) C 9 - H 11 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 11. BD ( 1) C 9 - H 12 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 12. BD ( 1) C 9 - N 17 / 22. RY*( 1) C 1 0.94 1.60 0.035 12. BD ( 1) C 9 - N 17 / 44. RY*( 1) C 5 0.98 1.60 0.035 12. BD ( 1) C 9 - N 17 / 89. RY*( 2) C 13 1.28 1.60 0.040 12. BD ( 1) C 9 - N 17 /121. BD*( 1) C 1 - H 3 1.08 1.18 0.032 12. BD ( 1) C 9 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 12. BD ( 1) C 9 - N 17 /126. BD*( 1) C 5 - H 8 1.08 1.18 0.032 12. BD ( 1) C 9 - N 17 /127. BD*( 1) C 5 - N 17 0.66 0.97 0.023 12. BD ( 1) C 9 - N 17 /133. BD*( 1) C 13 - H 15 1.08 1.18 0.032 12. BD ( 1) C 9 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 13. BD ( 1) C 13 - H 14 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 14. BD ( 1) C 13 - H 15 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 15. BD ( 1) C 13 - H 16 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 16. BD ( 1) C 13 - N 17 / 22. RY*( 1) C 1 0.98 1.60 0.035 16. BD ( 1) C 13 - N 17 / 44. RY*( 1) C 5 0.94 1.60 0.035 16. BD ( 1) C 13 - N 17 / 67. RY*( 2) C 9 1.28 1.60 0.040 16. BD ( 1) C 13 - N 17 /120. BD*( 1) C 1 - H 2 1.08 1.18 0.032 16. BD ( 1) C 13 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 16. BD ( 1) C 13 - N 17 /124. BD*( 1) C 5 - H 6 1.08 1.18 0.032 16. BD ( 1) C 13 - N 17 /127. BD*( 1) C 5 - N 17 0.66 0.97 0.023 16. BD ( 1) C 13 - N 17 /130. BD*( 1) C 9 - H 12 1.08 1.18 0.032 16. BD ( 1) C 13 - N 17 /131. BD*( 1) C 9 - N 17 0.66 0.97 0.023 17. CR ( 1) C 1 / 32. RY*( 1) H 2 0.53 10.76 0.067 17. CR ( 1) C 1 / 36. RY*( 1) H 3 0.53 10.76 0.067 17. CR ( 1) C 1 / 40. RY*( 1) H 4 0.53 10.76 0.067 18. CR ( 1) C 5 / 54. RY*( 1) H 6 0.53 10.76 0.067 18. CR ( 1) C 5 / 58. RY*( 1) H 7 0.53 10.76 0.067 18. CR ( 1) C 5 / 62. RY*( 1) H 8 0.53 10.76 0.067 19. CR ( 1) C 9 / 76. RY*( 1) H 10 0.53 10.76 0.067 19. CR ( 1) C 9 / 80. RY*( 1) H 11 0.53 10.76 0.067 19. CR ( 1) C 9 / 84. RY*( 1) H 12 0.53 10.76 0.067 20. CR ( 1) C 13 / 98. RY*( 1) H 14 0.53 10.76 0.067 20. CR ( 1) C 13 /102. RY*( 1) H 15 0.53 10.76 0.067 20. CR ( 1) C 13 /106. RY*( 1) H 16 0.53 10.76 0.067 21. CR ( 1) N 17 / 24. RY*( 3) C 1 0.77 15.39 0.097 21. CR ( 1) N 17 / 46. RY*( 3) C 5 0.77 15.39 0.097 21. CR ( 1) N 17 / 68. RY*( 3) C 9 0.77 15.39 0.097 21. CR ( 1) N 17 / 90. RY*( 3) C 13 0.77 15.39 0.097 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12N) 1. BD ( 1) C 1 - H 2 1.99119 -0.71140 135(v) 2. BD ( 1) C 1 - H 3 1.99119 -0.71140 131(v) 3. BD ( 1) C 1 - H 4 1.99119 -0.71140 127(v) 4. BD ( 1) C 1 - N 17 1.98454 -0.90676 45(v),125(v),129(v),134(v) 88(v),66(v),127(g),131(g) 135(g) 5. BD ( 1) C 5 - H 6 1.99119 -0.71140 135(v) 6. BD ( 1) C 5 - H 7 1.99119 -0.71140 123(v) 7. BD ( 1) C 5 - H 8 1.99119 -0.71140 131(v) 8. BD ( 1) C 5 - N 17 1.98454 -0.90676 23(v),122(v),128(v),132(v) 66(v),88(v),123(g),131(g) 135(g) 9. BD ( 1) C 9 - H 10 1.99119 -0.71140 127(v) 10. BD ( 1) C 9 - H 11 1.99119 -0.71140 123(v) 11. BD ( 1) C 9 - H 12 1.99119 -0.71140 135(v) 12. BD ( 1) C 9 - N 17 1.98454 -0.90676 89(v),121(v),126(v),133(v) 44(v),22(v),123(g),127(g) 135(g) 13. BD ( 1) C 13 - H 14 1.99119 -0.71140 127(v) 14. BD ( 1) C 13 - H 15 1.99119 -0.71140 131(v) 15. BD ( 1) C 13 - H 16 1.99119 -0.71140 123(v) 16. BD ( 1) C 13 - N 17 1.98454 -0.90676 67(v),120(v),124(v),130(v) 22(v),44(v),123(g),127(g) 131(g) 17. CR ( 1) C 1 1.99946 -10.29153 32(v),36(v),40(v) 18. CR ( 1) C 5 1.99946 -10.29153 54(v),58(v),62(v) 19. CR ( 1) C 9 1.99946 -10.29153 76(v),80(v),84(v) 20. CR ( 1) C 13 1.99946 -10.29153 98(v),102(v),106(v) 21. CR ( 1) N 17 1.99950 -14.47999 24(v),46(v),68(v),90(v) 22. RY*( 1) C 1 0.00304 0.69097 23. RY*( 2) C 1 0.00304 0.69097 24. RY*( 3) C 1 0.00145 0.91409 25. RY*( 4) C 1 0.00027 0.83240 26. RY*( 5) C 1 0.00001 2.16134 27. RY*( 6) C 1 0.00001 2.16125 28. RY*( 7) C 1 0.00001 2.15997 29. RY*( 8) C 1 0.00001 1.83142 30. RY*( 9) C 1 0.00001 1.83141 31. RY*( 10) C 1 0.00000 3.88481 32. RY*( 1) H 2 0.00050 0.46978 33. RY*( 2) H 2 0.00006 2.17034 34. RY*( 3) H 2 0.00005 2.15984 35. RY*( 4) H 2 0.00000 2.77226 36. RY*( 1) H 3 0.00050 0.46978 37. RY*( 2) H 3 0.00006 2.17034 38. RY*( 3) H 3 0.00005 2.15984 39. RY*( 4) H 3 0.00000 2.77226 40. RY*( 1) H 4 0.00050 0.46978 41. RY*( 2) H 4 0.00006 2.17034 42. RY*( 3) H 4 0.00005 2.15984 43. RY*( 4) H 4 0.00000 2.77226 44. RY*( 1) C 5 0.00304 0.69097 45. RY*( 2) C 5 0.00304 0.69097 46. RY*( 3) C 5 0.00145 0.91409 47. RY*( 4) C 5 0.00027 0.83240 48. RY*( 5) C 5 0.00001 2.16134 49. RY*( 6) C 5 0.00001 2.16125 50. RY*( 7) C 5 0.00001 2.15997 51. RY*( 8) C 5 0.00001 1.83142 52. RY*( 9) C 5 0.00001 1.83141 53. RY*( 10) C 5 0.00000 3.88481 54. RY*( 1) H 6 0.00050 0.46978 55. RY*( 2) H 6 0.00006 2.17034 56. RY*( 3) H 6 0.00005 2.15984 57. RY*( 4) H 6 0.00000 2.77226 58. RY*( 1) H 7 0.00050 0.46978 59. RY*( 2) H 7 0.00006 2.17034 60. RY*( 3) H 7 0.00005 2.15984 61. RY*( 4) H 7 0.00000 2.77226 62. RY*( 1) H 8 0.00050 0.46978 63. RY*( 2) H 8 0.00006 2.17034 64. RY*( 3) H 8 0.00005 2.15984 65. RY*( 4) H 8 0.00000 2.77226 66. RY*( 1) C 9 0.00304 0.69097 67. RY*( 2) C 9 0.00304 0.69097 68. RY*( 3) C 9 0.00145 0.91409 69. RY*( 4) C 9 0.00027 0.83240 70. RY*( 5) C 9 0.00001 2.16134 71. RY*( 6) C 9 0.00001 2.16125 72. RY*( 7) C 9 0.00001 2.15997 73. RY*( 8) C 9 0.00001 1.83142 74. RY*( 9) C 9 0.00001 1.83141 75. RY*( 10) C 9 0.00000 3.88481 76. RY*( 1) H 10 0.00050 0.46978 77. RY*( 2) H 10 0.00006 2.17034 78. RY*( 3) H 10 0.00005 2.15984 79. RY*( 4) H 10 0.00000 2.77226 80. RY*( 1) H 11 0.00050 0.46978 81. RY*( 2) H 11 0.00006 2.17034 82. RY*( 3) H 11 0.00005 2.15984 83. RY*( 4) H 11 0.00000 2.77226 84. RY*( 1) H 12 0.00050 0.46978 85. RY*( 2) H 12 0.00006 2.17034 86. RY*( 3) H 12 0.00005 2.15984 87. RY*( 4) H 12 0.00000 2.77226 88. RY*( 1) C 13 0.00304 0.69097 89. RY*( 2) C 13 0.00304 0.69097 90. RY*( 3) C 13 0.00145 0.91409 91. RY*( 4) C 13 0.00027 0.83240 92. RY*( 5) C 13 0.00001 2.16134 93. RY*( 6) C 13 0.00001 2.16125 94. RY*( 7) C 13 0.00001 2.15997 95. RY*( 8) C 13 0.00001 1.83142 96. RY*( 9) C 13 0.00001 1.83141 97. RY*( 10) C 13 0.00000 3.88481 98. RY*( 1) H 14 0.00050 0.46978 99. RY*( 2) H 14 0.00006 2.17034 100. RY*( 3) H 14 0.00005 2.15984 101. RY*( 4) H 14 0.00000 2.77226 102. RY*( 1) H 15 0.00050 0.46978 103. RY*( 2) H 15 0.00006 2.17034 104. RY*( 3) H 15 0.00005 2.15984 105. RY*( 4) H 15 0.00000 2.77226 106. RY*( 1) H 16 0.00050 0.46978 107. RY*( 2) H 16 0.00006 2.17034 108. RY*( 3) H 16 0.00005 2.15984 109. RY*( 4) H 16 0.00000 2.77226 110. RY*( 1) N 17 0.00069 1.71261 111. RY*( 2) N 17 0.00069 1.71261 112. RY*( 3) N 17 0.00062 1.57216 113. RY*( 4) N 17 0.00058 2.12320 114. RY*( 5) N 17 0.00058 2.12320 115. RY*( 6) N 17 0.00058 2.12320 116. RY*( 7) N 17 0.00022 0.79081 117. RY*( 8) N 17 0.00022 0.79081 118. RY*( 9) N 17 0.00022 0.79081 119. RY*( 10) N 17 0.00000 3.84388 120. BD*( 1) C 1 - H 2 0.00458 0.27791 121. BD*( 1) C 1 - H 3 0.00458 0.27791 122. BD*( 1) C 1 - H 4 0.00458 0.27791 123. BD*( 1) C 1 - N 17 0.01802 0.06137 124. BD*( 1) C 5 - H 6 0.00458 0.27791 125. BD*( 1) C 5 - H 7 0.00458 0.27791 126. BD*( 1) C 5 - H 8 0.00458 0.27791 127. BD*( 1) C 5 - N 17 0.01802 0.06137 128. BD*( 1) C 9 - H 10 0.00458 0.27791 129. BD*( 1) C 9 - H 11 0.00458 0.27791 130. BD*( 1) C 9 - H 12 0.00458 0.27791 131. BD*( 1) C 9 - N 17 0.01802 0.06137 132. BD*( 1) C 13 - H 14 0.00458 0.27791 133. BD*( 1) C 13 - H 15 0.00458 0.27791 134. BD*( 1) C 13 - H 16 0.00458 0.27791 135. BD*( 1) C 13 - N 17 0.01802 0.06137 ------------------------------- Total Lewis 41.82975 ( 99.5946%) Valence non-Lewis 0.12706 ( 0.3025%) Rydberg non-Lewis 0.04320 ( 0.1028%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 1.00000 1|1| IMPERIAL COLLEGE-SKCH-135-029|FOpt|RB3LYP|6-31G(d,p)|C4H12N1(1+)| FIW17|02-May-2019|0||# opt freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=c onnectivity||Fiw17_Optimisation_frequency_MO||1,1|C,-0.0000000026,-0.0 000000028,1.5096382062|H,-0.8931504071,-0.5156606272,1.8628532685|H,0. 8931503988,-0.5156606305,1.8628532715|H,-0.0000000013,1.0313212478,1.8 628532726|C,-0.0000000018,-1.4233005491,-0.5032127369|H,-0.8931504063, -1.9282017798,-0.1347815939|H,0.0000000001,-1.4125411535,-1.593290092| H,0.8931503995,-1.9282017831,-0.1347815909|C,-1.2326144311,0.711650277 8,-0.5032127354|H,-1.2232965214,1.7375918313,-0.1347815884|H,-1.223296 5208,0.7062705826,-1.5932900906|H,-2.1164469272,0.1906099563,-0.134781 5925|C,1.2326144355,0.7116502732,-0.5032127312|H,1.2232965284,1.737591 8267,-0.1347815842|H,2.1164469284,0.1906099484,-0.1347815853|H,1.22329 65289,0.7062705781,-1.5932900864|N,0.,-0.0000000002,0.0000000007||Vers ion=EM64W-G09RevD.01|State=1-A1|HF=-214.1813269|RMSD=4.630e-009|RMSF=2 .311e-005|Dipole=0.,0.,0.|Quadrupole=0.,0.,0.,0.,0.,0.|PG=TD [O(N1),4C 3(C1),6SGD(H2)]||@ IF NO USE IS MADE OF THE LABOR OF PAST AGES, THE WORLD MUST REMAIN ALWAYS IN THE INFANCY OF KNOWLEDGE. -- CICERO Job cpu time: 0 days 0 hours 1 minutes 16.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu May 02 14:50:14 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=-5,116=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: "\\icnas1.cc.ic.ac.uk\fiw17\Documents\Fiw17_Opt_Freq_MO.chk" ------------------------------- Fiw17_Optimisation_frequency_MO ------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0000000026,-0.0000000028,1.5096382062 H,0,-0.8931504071,-0.5156606272,1.8628532685 H,0,0.8931503988,-0.5156606305,1.8628532715 H,0,-0.0000000013,1.0313212478,1.8628532726 C,0,-0.0000000018,-1.4233005491,-0.5032127369 H,0,-0.8931504063,-1.9282017798,-0.1347815939 H,0,0.0000000001,-1.4125411535,-1.593290092 H,0,0.8931503995,-1.9282017831,-0.1347815909 C,0,-1.2326144311,0.7116502778,-0.5032127354 H,0,-1.2232965214,1.7375918313,-0.1347815884 H,0,-1.2232965208,0.7062705826,-1.5932900906 H,0,-2.1164469272,0.1906099563,-0.1347815925 C,0,1.2326144355,0.7116502732,-0.5032127312 H,0,1.2232965284,1.7375918267,-0.1347815842 H,0,2.1164469284,0.1906099484,-0.1347815853 H,0,1.2232965289,0.7062705781,-1.5932900864 N,0,0.,-0.0000000002,0.0000000007 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0901 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0901 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.5096 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0901 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.0901 calculate D2E/DX2 analytically ! ! R7 R(5,8) 1.0901 calculate D2E/DX2 analytically ! ! R8 R(5,17) 1.5096 calculate D2E/DX2 analytically ! ! R9 R(9,10) 1.0901 calculate D2E/DX2 analytically ! ! R10 R(9,11) 1.0901 calculate D2E/DX2 analytically ! ! R11 R(9,12) 1.0901 calculate D2E/DX2 analytically ! ! R12 R(9,17) 1.5096 calculate D2E/DX2 analytically ! ! R13 R(13,14) 1.0901 calculate D2E/DX2 analytically ! ! R14 R(13,15) 1.0901 calculate D2E/DX2 analytically ! ! R15 R(13,16) 1.0901 calculate D2E/DX2 analytically ! ! R16 R(13,17) 1.5096 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 110.0308 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 110.0308 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 108.9057 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 110.0308 calculate D2E/DX2 analytically ! ! A5 A(3,1,17) 108.9057 calculate D2E/DX2 analytically ! ! A6 A(4,1,17) 108.9057 calculate D2E/DX2 analytically ! ! A7 A(6,5,7) 110.0308 calculate D2E/DX2 analytically ! ! A8 A(6,5,8) 110.0308 calculate D2E/DX2 analytically ! ! A9 A(6,5,17) 108.9057 calculate D2E/DX2 analytically ! ! A10 A(7,5,8) 110.0308 calculate D2E/DX2 analytically ! ! A11 A(7,5,17) 108.9057 calculate D2E/DX2 analytically ! ! A12 A(8,5,17) 108.9057 calculate D2E/DX2 analytically ! ! A13 A(10,9,11) 110.0308 calculate D2E/DX2 analytically ! ! A14 A(10,9,12) 110.0308 calculate D2E/DX2 analytically ! ! A15 A(10,9,17) 108.9057 calculate D2E/DX2 analytically ! ! A16 A(11,9,12) 110.0308 calculate D2E/DX2 analytically ! ! A17 A(11,9,17) 108.9057 calculate D2E/DX2 analytically ! ! A18 A(12,9,17) 108.9057 calculate D2E/DX2 analytically ! ! A19 A(14,13,15) 110.0308 calculate D2E/DX2 analytically ! ! A20 A(14,13,16) 110.0308 calculate D2E/DX2 analytically ! ! A21 A(14,13,17) 108.9057 calculate D2E/DX2 analytically ! ! A22 A(15,13,16) 110.0308 calculate D2E/DX2 analytically ! ! A23 A(15,13,17) 108.9057 calculate D2E/DX2 analytically ! ! A24 A(16,13,17) 108.9057 calculate D2E/DX2 analytically ! ! A25 A(1,17,5) 109.4712 calculate D2E/DX2 analytically ! ! A26 A(1,17,9) 109.4712 calculate D2E/DX2 analytically ! ! A27 A(1,17,13) 109.4712 calculate D2E/DX2 analytically ! ! A28 A(5,17,9) 109.4712 calculate D2E/DX2 analytically ! ! A29 A(5,17,13) 109.4712 calculate D2E/DX2 analytically ! ! A30 A(9,17,13) 109.4712 calculate D2E/DX2 analytically ! ! D1 D(2,1,17,5) -60.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,17,9) 60.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,17,13) 180.0 calculate D2E/DX2 analytically ! ! D4 D(3,1,17,5) 60.0 calculate D2E/DX2 analytically ! ! D5 D(3,1,17,9) 180.0 calculate D2E/DX2 analytically ! ! D6 D(3,1,17,13) -60.0 calculate D2E/DX2 analytically ! ! D7 D(4,1,17,5) 180.0 calculate D2E/DX2 analytically ! ! D8 D(4,1,17,9) -60.0 calculate D2E/DX2 analytically ! ! D9 D(4,1,17,13) 60.0 calculate D2E/DX2 analytically ! ! D10 D(6,5,17,1) 60.0 calculate D2E/DX2 analytically ! ! D11 D(6,5,17,9) -60.0 calculate D2E/DX2 analytically ! ! D12 D(6,5,17,13) -180.0 calculate D2E/DX2 analytically ! ! D13 D(7,5,17,1) 180.0 calculate D2E/DX2 analytically ! ! D14 D(7,5,17,9) 60.0 calculate D2E/DX2 analytically ! ! D15 D(7,5,17,13) -60.0 calculate D2E/DX2 analytically ! ! D16 D(8,5,17,1) -60.0 calculate D2E/DX2 analytically ! ! D17 D(8,5,17,9) 180.0 calculate D2E/DX2 analytically ! ! D18 D(8,5,17,13) 60.0 calculate D2E/DX2 analytically ! ! D19 D(10,9,17,1) 60.0 calculate D2E/DX2 analytically ! ! D20 D(10,9,17,5) 180.0 calculate D2E/DX2 analytically ! ! D21 D(10,9,17,13) -60.0 calculate D2E/DX2 analytically ! ! D22 D(11,9,17,1) 180.0 calculate D2E/DX2 analytically ! ! D23 D(11,9,17,5) -60.0 calculate D2E/DX2 analytically ! ! D24 D(11,9,17,13) 60.0 calculate D2E/DX2 analytically ! ! D25 D(12,9,17,1) -60.0 calculate D2E/DX2 analytically ! ! D26 D(12,9,17,5) 60.0 calculate D2E/DX2 analytically ! ! D27 D(12,9,17,13) 180.0 calculate D2E/DX2 analytically ! ! D28 D(14,13,17,1) -60.0 calculate D2E/DX2 analytically ! ! D29 D(14,13,17,5) 180.0 calculate D2E/DX2 analytically ! ! D30 D(14,13,17,9) 60.0 calculate D2E/DX2 analytically ! ! D31 D(15,13,17,1) 60.0 calculate D2E/DX2 analytically ! ! D32 D(15,13,17,5) -60.0 calculate D2E/DX2 analytically ! ! D33 D(15,13,17,9) 180.0 calculate D2E/DX2 analytically ! ! D34 D(16,13,17,1) 180.0 calculate D2E/DX2 analytically ! ! D35 D(16,13,17,5) 60.0 calculate D2E/DX2 analytically ! ! D36 D(16,13,17,9) -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 6 0 0.000000 0.000000 1.509638 2 1 0 -0.893150 -0.515661 1.862853 3 1 0 0.893150 -0.515661 1.862853 4 1 0 0.000000 1.031321 1.862853 5 6 0 0.000000 -1.423301 -0.503213 6 1 0 -0.893150 -1.928202 -0.134782 7 1 0 0.000000 -1.412541 -1.593290 8 1 0 0.893150 -1.928202 -0.134782 9 6 0 -1.232614 0.711650 -0.503213 10 1 0 -1.223297 1.737592 -0.134782 11 1 0 -1.223297 0.706271 -1.593290 12 1 0 -2.116447 0.190610 -0.134782 13 6 0 1.232614 0.711650 -0.503213 14 1 0 1.223297 1.737592 -0.134782 15 1 0 2.116447 0.190610 -0.134782 16 1 0 1.223297 0.706271 -1.593290 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090130 0.000000 3 H 1.090130 1.786301 0.000000 4 H 1.090130 1.786301 1.786301 0.000000 5 C 2.465229 2.686968 2.686968 3.409316 0.000000 6 H 2.686968 2.446593 3.029305 3.680630 1.090130 7 H 3.409316 3.680630 3.680630 4.232894 1.090130 8 H 2.686968 3.029305 2.446593 3.680630 1.090130 9 C 2.465229 2.686968 3.409316 2.686968 2.465229 10 H 2.686968 3.029305 3.680630 2.446593 3.409316 11 H 3.409316 3.680630 4.232894 3.680630 2.686968 12 H 2.686968 2.446593 3.680630 3.029305 2.686968 13 C 2.465229 3.409316 2.686968 2.686968 2.465229 14 H 2.686968 3.680630 3.029305 2.446593 3.409316 15 H 2.686968 3.680630 2.446593 3.029305 2.686968 16 H 3.409316 4.232894 3.680630 3.680630 2.686968 17 N 1.509638 2.129283 2.129283 2.129283 1.509638 6 7 8 9 10 6 H 0.000000 7 H 1.786301 0.000000 8 H 1.786301 1.786301 0.000000 9 C 2.686968 2.686968 3.409316 0.000000 10 H 3.680630 3.680630 4.232894 1.090130 0.000000 11 H 3.029305 2.446593 3.680630 1.090130 1.786301 12 H 2.446593 3.029305 3.680630 1.090130 1.786301 13 C 3.409316 2.686968 2.686968 2.465229 2.686968 14 H 4.232894 3.680630 3.680630 2.686968 2.446593 15 H 3.680630 3.029305 2.446593 3.409316 3.680630 16 H 3.680630 2.446593 3.029305 2.686968 3.029305 17 N 2.129283 2.129283 2.129283 1.509638 2.129283 11 12 13 14 15 11 H 0.000000 12 H 1.786301 0.000000 13 C 2.686968 3.409316 0.000000 14 H 3.029305 3.680630 1.090130 0.000000 15 H 3.680630 4.232894 1.090130 1.786301 0.000000 16 H 2.446593 3.680630 1.090130 1.786301 1.786301 17 N 2.129283 2.129283 1.509638 2.129283 2.129283 16 17 16 H 0.000000 17 N 2.129283 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 6 0 0.871590 0.871590 0.871590 2 1 0 0.233449 1.496554 1.496554 3 1 0 1.496554 0.233449 1.496554 4 1 0 1.496554 1.496554 0.233449 5 6 0 -0.871590 -0.871590 0.871590 6 1 0 -1.496554 -0.233449 1.496554 7 1 0 -1.496554 -1.496554 0.233449 8 1 0 -0.233449 -1.496554 1.496554 9 6 0 -0.871590 0.871590 -0.871590 10 1 0 -0.233449 1.496554 -1.496554 11 1 0 -1.496554 0.233449 -1.496554 12 1 0 -1.496554 1.496554 -0.233449 13 6 0 0.871590 -0.871590 -0.871590 14 1 0 1.496554 -0.233449 -1.496554 15 1 0 1.496554 -1.496554 -0.233449 16 1 0 0.233449 -1.496554 -1.496554 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6160573 4.6160573 4.6160573 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 213.0643158429 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: "\\icnas1.cc.ic.ac.uk\fiw17\Documents\Fiw17_Opt_Freq_MO.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) = -214.181326949 A.U. after 1 cycles NFock= 1 Conv=0.83D-09 -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=52708985. 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= 2.60D-02 3.16D-02. 12 vectors produced by pass 3 Test12= 2.00D-14 8.33D-09 XBig12= 2.92D-04 4.18D-03. 12 vectors produced by pass 4 Test12= 2.00D-14 8.33D-09 XBig12= 2.13D-06 6.42D-04. 12 vectors produced by pass 5 Test12= 2.00D-14 8.33D-09 XBig12= 7.76D-09 2.60D-05. 12 vectors produced by pass 6 Test12= 2.00D-14 8.33D-09 XBig12= 2.12D-11 1.09D-06. 3 vectors produced by pass 7 Test12= 2.00D-14 8.33D-09 XBig12= 6.52D-14 4.20D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 87 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 -- -14.64884 -10.41434 -10.41434 -10.41434 -10.41432 Alpha occ. eigenvalues -- -1.19631 -0.92550 -0.92550 -0.92550 -0.80750 Alpha occ. eigenvalues -- -0.69893 -0.69893 -0.69893 -0.62242 -0.62242 Alpha occ. eigenvalues -- -0.58033 -0.58033 -0.58033 -0.57931 -0.57931 Alpha occ. eigenvalues -- -0.57931 Alpha virt. eigenvalues -- -0.13301 -0.06873 -0.06661 -0.06661 -0.06661 Alpha virt. eigenvalues -- -0.02636 -0.02636 -0.02636 -0.01164 -0.01164 Alpha virt. eigenvalues -- -0.00425 -0.00425 -0.00425 0.03887 0.03887 Alpha virt. eigenvalues -- 0.03887 0.29153 0.29153 0.29153 0.29676 Alpha virt. eigenvalues -- 0.29676 0.37117 0.44854 0.44854 0.44854 Alpha virt. eigenvalues -- 0.54815 0.54815 0.54815 0.62491 0.62491 Alpha virt. eigenvalues -- 0.62491 0.67849 0.67849 0.67849 0.67962 Alpha virt. eigenvalues -- 0.72999 0.73126 0.73126 0.73126 0.73828 Alpha virt. eigenvalues -- 0.73828 0.77918 0.77918 0.77918 1.03598 Alpha virt. eigenvalues -- 1.03598 1.27469 1.27469 1.27469 1.30271 Alpha virt. eigenvalues -- 1.30271 1.30271 1.58796 1.61853 1.61853 Alpha virt. eigenvalues -- 1.61853 1.63879 1.63879 1.69239 1.69239 Alpha virt. eigenvalues -- 1.69239 1.82243 1.82243 1.82243 1.83670 Alpha virt. eigenvalues -- 1.86863 1.86863 1.86863 1.90585 1.91342 Alpha virt. eigenvalues -- 1.91342 1.91342 1.92378 1.92378 2.10505 Alpha virt. eigenvalues -- 2.10505 2.10505 2.21803 2.21803 2.21803 Alpha virt. eigenvalues -- 2.40692 2.40692 2.44144 2.44144 2.44144 Alpha virt. eigenvalues -- 2.47272 2.47868 2.47868 2.47868 2.66422 Alpha virt. eigenvalues -- 2.66422 2.66422 2.71254 2.71254 2.75271 Alpha virt. eigenvalues -- 2.75271 2.75271 2.95982 3.03760 3.03760 Alpha virt. eigenvalues -- 3.03760 3.20542 3.20542 3.20542 3.23326 Alpha virt. eigenvalues -- 3.23326 3.23326 3.32465 3.32465 3.96282 Alpha virt. eigenvalues -- 4.31109 4.33170 4.33170 4.33170 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -14.64884 -10.41434 -10.41434 -10.41434 -10.41432 1 1 C 1S 0.00000 0.49653 0.49653 0.49653 0.49637 2 2S -0.00003 0.02514 0.02514 0.02514 0.02434 3 2PX -0.00016 -0.00021 -0.00037 -0.00021 -0.00021 4 2PY -0.00016 -0.00037 -0.00021 -0.00021 -0.00021 5 2PZ -0.00016 -0.00021 -0.00021 -0.00037 -0.00021 6 3S -0.00017 -0.00866 -0.00866 -0.00866 -0.00552 7 3PX 0.00004 0.00002 0.00159 0.00002 -0.00018 8 3PY 0.00004 0.00159 0.00002 0.00002 -0.00018 9 3PZ 0.00004 0.00002 0.00002 0.00159 -0.00018 10 4XX 0.00010 -0.00436 -0.00445 -0.00436 -0.00457 11 4YY 0.00010 -0.00445 -0.00436 -0.00436 -0.00457 12 4ZZ 0.00010 -0.00436 -0.00436 -0.00445 -0.00457 13 4XY 0.00010 -0.00008 -0.00008 0.00003 0.00001 14 4XZ 0.00010 0.00003 -0.00008 -0.00008 0.00001 15 4YZ 0.00010 -0.00008 0.00003 -0.00008 0.00001 16 2 H 1S -0.00002 -0.00006 0.00014 -0.00006 -0.00015 17 2S -0.00004 0.00096 0.00196 0.00096 0.00108 18 3PX 0.00002 -0.00008 -0.00011 -0.00008 -0.00003 19 3PY 0.00004 -0.00002 0.00002 0.00009 0.00004 20 3PZ 0.00004 0.00009 0.00002 -0.00002 0.00004 21 3 H 1S -0.00002 0.00014 -0.00006 -0.00006 -0.00015 22 2S -0.00004 0.00196 0.00096 0.00096 0.00108 23 3PX 0.00004 0.00002 -0.00002 0.00009 0.00004 24 3PY 0.00002 -0.00011 -0.00008 -0.00008 -0.00003 25 3PZ 0.00004 0.00002 0.00009 -0.00002 0.00004 26 4 H 1S -0.00002 -0.00006 -0.00006 0.00014 -0.00015 27 2S -0.00004 0.00096 0.00096 0.00196 0.00108 28 3PX 0.00004 0.00009 -0.00002 0.00002 0.00004 29 3PY 0.00004 -0.00002 0.00009 0.00002 0.00004 30 3PZ 0.00002 -0.00008 -0.00008 -0.00011 -0.00003 31 5 C 1S 0.00000 -0.49653 -0.49653 0.49653 0.49637 32 2S -0.00003 -0.02514 -0.02514 0.02514 0.02434 33 2PX 0.00016 -0.00021 -0.00037 0.00021 0.00021 34 2PY 0.00016 -0.00037 -0.00021 0.00021 0.00021 35 2PZ -0.00016 0.00021 0.00021 -0.00037 -0.00021 36 3S -0.00017 0.00866 0.00866 -0.00866 -0.00552 37 3PX -0.00004 0.00002 0.00159 -0.00002 0.00018 38 3PY -0.00004 0.00159 0.00002 -0.00002 0.00018 39 3PZ 0.00004 -0.00002 -0.00002 0.00159 -0.00018 40 4XX 0.00010 0.00436 0.00445 -0.00436 -0.00457 41 4YY 0.00010 0.00445 0.00436 -0.00436 -0.00457 42 4ZZ 0.00010 0.00436 0.00436 -0.00445 -0.00457 43 4XY 0.00010 0.00008 0.00008 0.00003 0.00001 44 4XZ -0.00010 0.00003 -0.00008 0.00008 -0.00001 45 4YZ -0.00010 -0.00008 0.00003 0.00008 -0.00001 46 6 H 1S -0.00002 -0.00014 0.00006 -0.00006 -0.00015 47 2S -0.00004 -0.00196 -0.00096 0.00096 0.00108 48 3PX -0.00004 0.00002 -0.00002 -0.00009 -0.00004 49 3PY -0.00002 -0.00011 -0.00008 0.00008 0.00003 50 3PZ 0.00004 -0.00002 -0.00009 -0.00002 0.00004 51 7 H 1S -0.00002 0.00006 0.00006 0.00014 -0.00015 52 2S -0.00004 -0.00096 -0.00096 0.00196 0.00108 53 3PX -0.00004 0.00009 -0.00002 -0.00002 -0.00004 54 3PY -0.00004 -0.00002 0.00009 -0.00002 -0.00004 55 3PZ 0.00002 0.00008 0.00008 -0.00011 -0.00003 56 8 H 1S -0.00002 0.00006 -0.00014 -0.00006 -0.00015 57 2S -0.00004 -0.00096 -0.00196 0.00096 0.00108 58 3PX -0.00002 -0.00008 -0.00011 0.00008 0.00003 59 3PY -0.00004 -0.00002 0.00002 -0.00009 -0.00004 60 3PZ 0.00004 -0.00009 -0.00002 -0.00002 0.00004 61 9 C 1S 0.00000 0.49653 -0.49653 -0.49653 0.49637 62 2S -0.00003 0.02514 -0.02514 -0.02514 0.02434 63 2PX 0.00016 0.00021 -0.00037 -0.00021 0.00021 64 2PY -0.00016 -0.00037 0.00021 0.00021 -0.00021 65 2PZ 0.00016 0.00021 -0.00021 -0.00037 0.00021 66 3S -0.00017 -0.00866 0.00866 0.00866 -0.00552 67 3PX -0.00004 -0.00002 0.00159 0.00002 0.00018 68 3PY 0.00004 0.00159 -0.00002 -0.00002 -0.00018 69 3PZ -0.00004 -0.00002 0.00002 0.00159 0.00018 70 4XX 0.00010 -0.00436 0.00445 0.00436 -0.00457 71 4YY 0.00010 -0.00445 0.00436 0.00436 -0.00457 72 4ZZ 0.00010 -0.00436 0.00436 0.00445 -0.00457 73 4XY -0.00010 0.00008 -0.00008 0.00003 -0.00001 74 4XZ 0.00010 0.00003 0.00008 0.00008 0.00001 75 4YZ -0.00010 0.00008 0.00003 -0.00008 -0.00001 76 10 H 1S -0.00002 -0.00006 -0.00014 0.00006 -0.00015 77 2S -0.00004 0.00096 -0.00196 -0.00096 0.00108 78 3PX -0.00002 0.00008 -0.00011 -0.00008 0.00003 79 3PY 0.00004 -0.00002 -0.00002 -0.00009 0.00004 80 3PZ -0.00004 -0.00009 0.00002 -0.00002 -0.00004 81 11 H 1S -0.00002 0.00014 0.00006 0.00006 -0.00015 82 2S -0.00004 0.00196 -0.00096 -0.00096 0.00108 83 3PX -0.00004 -0.00002 -0.00002 0.00009 -0.00004 84 3PY 0.00002 -0.00011 0.00008 0.00008 -0.00003 85 3PZ -0.00004 -0.00002 0.00009 -0.00002 -0.00004 86 12 H 1S -0.00002 -0.00006 0.00006 -0.00014 -0.00015 87 2S -0.00004 0.00096 -0.00096 -0.00196 0.00108 88 3PX -0.00004 -0.00009 -0.00002 0.00002 -0.00004 89 3PY 0.00004 -0.00002 -0.00009 -0.00002 0.00004 90 3PZ -0.00002 0.00008 -0.00008 -0.00011 0.00003 91 13 C 1S 0.00000 -0.49653 0.49653 -0.49653 0.49637 92 2S -0.00003 -0.02514 0.02514 -0.02514 0.02434 93 2PX -0.00016 0.00021 -0.00037 0.00021 -0.00021 94 2PY 0.00016 -0.00037 0.00021 -0.00021 0.00021 95 2PZ 0.00016 -0.00021 0.00021 -0.00037 0.00021 96 3S -0.00017 0.00866 -0.00866 0.00866 -0.00552 97 3PX 0.00004 -0.00002 0.00159 -0.00002 -0.00018 98 3PY -0.00004 0.00159 -0.00002 0.00002 0.00018 99 3PZ -0.00004 0.00002 -0.00002 0.00159 0.00018 100 4XX 0.00010 0.00436 -0.00445 0.00436 -0.00457 101 4YY 0.00010 0.00445 -0.00436 0.00436 -0.00457 102 4ZZ 0.00010 0.00436 -0.00436 0.00445 -0.00457 103 4XY -0.00010 -0.00008 0.00008 0.00003 -0.00001 104 4XZ -0.00010 0.00003 0.00008 -0.00008 -0.00001 105 4YZ 0.00010 0.00008 0.00003 0.00008 0.00001 106 14 H 1S -0.00002 -0.00014 -0.00006 0.00006 -0.00015 107 2S -0.00004 -0.00196 0.00096 -0.00096 0.00108 108 3PX 0.00004 -0.00002 -0.00002 -0.00009 0.00004 109 3PY -0.00002 -0.00011 0.00008 -0.00008 0.00003 110 3PZ -0.00004 0.00002 -0.00009 -0.00002 -0.00004 111 15 H 1S -0.00002 0.00006 -0.00006 -0.00014 -0.00015 112 2S -0.00004 -0.00096 0.00096 -0.00196 0.00108 113 3PX 0.00004 -0.00009 -0.00002 -0.00002 0.00004 114 3PY -0.00004 -0.00002 -0.00009 0.00002 -0.00004 115 3PZ -0.00002 -0.00008 0.00008 -0.00011 0.00003 116 16 H 1S -0.00002 0.00006 0.00014 0.00006 -0.00015 117 2S -0.00004 -0.00096 0.00196 -0.00096 0.00108 118 3PX 0.00002 0.00008 -0.00011 0.00008 -0.00003 119 3PY -0.00004 -0.00002 -0.00002 0.00009 -0.00004 120 3PZ -0.00004 0.00009 -0.00002 -0.00002 -0.00004 121 17 N 1S 0.99272 0.00000 0.00000 0.00000 -0.00006 122 2S 0.03465 0.00000 0.00000 0.00000 0.00050 123 2PX 0.00000 0.00000 0.00002 0.00000 0.00000 124 2PY 0.00000 0.00002 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00002 0.00000 126 3S 0.00362 0.00000 0.00000 0.00000 0.00109 127 3PX 0.00000 0.00000 0.00068 0.00000 0.00000 128 3PY 0.00000 0.00068 0.00000 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00068 0.00000 130 4XX -0.00835 0.00000 0.00000 0.00000 -0.00024 131 4YY -0.00835 0.00000 0.00000 0.00000 -0.00024 132 4ZZ -0.00835 0.00000 0.00000 0.00000 -0.00024 133 4XY 0.00000 0.00000 0.00000 -0.00035 0.00000 134 4XZ 0.00000 -0.00035 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 -0.00035 0.00000 0.00000 6 7 8 9 10 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -1.19631 -0.92550 -0.92550 -0.92550 -0.80750 1 1 C 1S -0.05892 -0.09722 -0.09722 -0.09722 0.07373 2 2S 0.11088 0.19079 0.19079 0.19079 -0.14715 3 2PX -0.04263 -0.02466 0.01934 -0.02466 -0.07178 4 2PY -0.04263 -0.02466 -0.02466 0.01934 -0.07178 5 2PZ -0.04263 0.01934 -0.02466 -0.02466 -0.07178 6 3S 0.03494 0.16342 0.16342 0.16342 -0.17541 7 3PX 0.00244 -0.00391 0.00263 -0.00391 -0.00968 8 3PY 0.00244 -0.00391 -0.00391 0.00263 -0.00968 9 3PZ 0.00244 0.00263 -0.00391 -0.00391 -0.00968 10 4XX -0.00045 -0.00269 -0.00772 -0.00269 0.00446 11 4YY -0.00045 -0.00269 -0.00269 -0.00772 0.00446 12 4ZZ -0.00045 -0.00772 -0.00269 -0.00269 0.00446 13 4XY 0.00746 0.00300 0.00058 0.00058 0.00792 14 4XZ 0.00746 0.00058 0.00058 0.00300 0.00792 15 4YZ 0.00746 0.00058 0.00300 0.00058 0.00792 16 2 H 1S 0.02342 0.06941 0.04843 0.06941 -0.07938 17 2S 0.00347 0.01770 0.00744 0.01770 -0.03230 18 3PX 0.00138 0.00360 0.00361 0.00360 -0.00416 19 3PY -0.00233 -0.00433 -0.00317 -0.00329 0.00271 20 3PZ -0.00233 -0.00329 -0.00317 -0.00433 0.00271 21 3 H 1S 0.02342 0.06941 0.06941 0.04843 -0.07938 22 2S 0.00347 0.01770 0.01770 0.00744 -0.03230 23 3PX -0.00233 -0.00433 -0.00329 -0.00317 0.00271 24 3PY 0.00138 0.00360 0.00360 0.00361 -0.00416 25 3PZ -0.00233 -0.00329 -0.00433 -0.00317 0.00271 26 4 H 1S 0.02342 0.04843 0.06941 0.06941 -0.07938 27 2S 0.00347 0.00744 0.01770 0.01770 -0.03230 28 3PX -0.00233 -0.00317 -0.00329 -0.00433 0.00271 29 3PY -0.00233 -0.00317 -0.00433 -0.00329 0.00271 30 3PZ 0.00138 0.00361 0.00360 0.00360 -0.00416 31 5 C 1S -0.05892 -0.09722 0.09722 0.09722 0.07373 32 2S 0.11088 0.19079 -0.19079 -0.19079 -0.14715 33 2PX 0.04263 0.02466 0.01934 -0.02466 0.07178 34 2PY 0.04263 0.02466 -0.02466 0.01934 0.07178 35 2PZ -0.04263 0.01934 0.02466 0.02466 -0.07178 36 3S 0.03494 0.16342 -0.16342 -0.16342 -0.17541 37 3PX -0.00244 0.00391 0.00263 -0.00391 0.00968 38 3PY -0.00244 0.00391 -0.00391 0.00263 0.00968 39 3PZ 0.00244 0.00263 0.00391 0.00391 -0.00968 40 4XX -0.00045 -0.00269 0.00772 0.00269 0.00446 41 4YY -0.00045 -0.00269 0.00269 0.00772 0.00446 42 4ZZ -0.00045 -0.00772 0.00269 0.00269 0.00446 43 4XY 0.00746 0.00300 -0.00058 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0.00345 31 5 C 1S 1.99207 32 2S 0.69482 33 2PX 0.69694 34 2PY 0.69694 35 2PZ 0.69694 36 3S 0.60775 37 3PX 0.27023 38 3PY 0.27023 39 3PZ 0.27023 40 4XX -0.01203 41 4YY -0.01203 42 4ZZ -0.01203 43 4XY 0.01188 44 4XZ 0.01188 45 4YZ 0.01188 46 6 H 1S 0.52576 47 2S 0.28069 48 3PX 0.00421 49 3PY 0.00345 50 3PZ 0.00421 51 7 H 1S 0.52576 52 2S 0.28069 53 3PX 0.00421 54 3PY 0.00421 55 3PZ 0.00345 56 8 H 1S 0.52576 57 2S 0.28069 58 3PX 0.00345 59 3PY 0.00421 60 3PZ 0.00421 61 9 C 1S 1.99207 62 2S 0.69482 63 2PX 0.69694 64 2PY 0.69694 65 2PZ 0.69694 66 3S 0.60775 67 3PX 0.27023 68 3PY 0.27023 69 3PZ 0.27023 70 4XX -0.01203 71 4YY -0.01203 72 4ZZ -0.01203 73 4XY 0.01188 74 4XZ 0.01188 75 4YZ 0.01188 76 10 H 1S 0.52576 77 2S 0.28069 78 3PX 0.00345 79 3PY 0.00421 80 3PZ 0.00421 81 11 H 1S 0.52576 82 2S 0.28069 83 3PX 0.00421 84 3PY 0.00345 85 3PZ 0.00421 86 12 H 1S 0.52576 87 2S 0.28069 88 3PX 0.00421 89 3PY 0.00421 90 3PZ 0.00345 91 13 C 1S 1.99207 92 2S 0.69482 93 2PX 0.69694 94 2PY 0.69694 95 2PZ 0.69694 96 3S 0.60775 97 3PX 0.27023 98 3PY 0.27023 99 3PZ 0.27023 100 4XX -0.01203 101 4YY -0.01203 102 4ZZ -0.01203 103 4XY 0.01188 104 4XZ 0.01188 105 4YZ 0.01188 106 14 H 1S 0.52576 107 2S 0.28069 108 3PX 0.00421 109 3PY 0.00345 110 3PZ 0.00421 111 15 H 1S 0.52576 112 2S 0.28069 113 3PX 0.00421 114 3PY 0.00421 115 3PZ 0.00345 116 16 H 1S 0.52576 117 2S 0.28069 118 3PX 0.00345 119 3PY 0.00421 120 3PZ 0.00421 121 17 N 1S 1.99176 122 2S 0.77960 123 2PX 0.82461 124 2PY 0.82461 125 2PZ 0.82461 126 3S 0.88685 127 3PX 0.41445 128 3PY 0.41445 129 3PZ 0.41445 130 4XX -0.00508 131 4YY -0.00508 132 4ZZ -0.00508 133 4XY 0.01242 134 4XZ 0.01242 135 4YZ 0.01242 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928605 0.390114 0.390114 0.390114 -0.045866 -0.002983 2 H 0.390114 0.499847 -0.023048 -0.023048 -0.002983 0.003150 3 H 0.390114 -0.023048 0.499847 -0.023048 -0.002983 -0.000388 4 H 0.390114 -0.023048 -0.023048 0.499847 0.003857 0.000010 5 C -0.045866 -0.002983 -0.002983 0.003857 4.928605 0.390114 6 H -0.002983 0.003150 -0.000388 0.000010 0.390114 0.499847 7 H 0.003857 0.000010 0.000010 -0.000192 0.390114 -0.023048 8 H -0.002983 -0.000388 0.003150 0.000010 0.390114 -0.023048 9 C -0.045866 -0.002983 0.003857 -0.002983 -0.045866 -0.002983 10 H -0.002983 -0.000388 0.000010 0.003150 0.003857 0.000010 11 H 0.003857 0.000010 -0.000192 0.000010 -0.002983 -0.000388 12 H -0.002983 0.003150 0.000010 -0.000388 -0.002983 0.003150 13 C -0.045866 0.003857 -0.002983 -0.002983 -0.045866 0.003857 14 H -0.002983 0.000010 -0.000388 0.003150 0.003857 -0.000192 15 H -0.002983 0.000010 0.003150 -0.000388 -0.002983 0.000010 16 H 0.003857 -0.000192 0.000010 0.000010 -0.002983 0.000010 17 N 0.240673 -0.028810 -0.028810 -0.028810 0.240673 -0.028810 7 8 9 10 11 12 1 C 0.003857 -0.002983 -0.045866 -0.002983 0.003857 -0.002983 2 H 0.000010 -0.000388 -0.002983 -0.000388 0.000010 0.003150 3 H 0.000010 0.003150 0.003857 0.000010 -0.000192 0.000010 4 H -0.000192 0.000010 -0.002983 0.003150 0.000010 -0.000388 5 C 0.390114 0.390114 -0.045866 0.003857 -0.002983 -0.002983 6 H -0.023048 -0.023048 -0.002983 0.000010 -0.000388 0.003150 7 H 0.499847 -0.023048 -0.002983 0.000010 0.003150 -0.000388 8 H -0.023048 0.499847 0.003857 -0.000192 0.000010 0.000010 9 C -0.002983 0.003857 4.928605 0.390114 0.390114 0.390114 10 H 0.000010 -0.000192 0.390114 0.499847 -0.023048 -0.023048 11 H 0.003150 0.000010 0.390114 -0.023048 0.499847 -0.023048 12 H -0.000388 0.000010 0.390114 -0.023048 -0.023048 0.499847 13 C -0.002983 -0.002983 -0.045866 -0.002983 -0.002983 0.003857 14 H 0.000010 0.000010 -0.002983 0.003150 -0.000388 0.000010 15 H -0.000388 0.003150 0.003857 0.000010 0.000010 -0.000192 16 H 0.003150 -0.000388 -0.002983 -0.000388 0.003150 0.000010 17 N -0.028810 -0.028810 0.240673 -0.028810 -0.028810 -0.028810 13 14 15 16 17 1 C -0.045866 -0.002983 -0.002983 0.003857 0.240673 2 H 0.003857 0.000010 0.000010 -0.000192 -0.028810 3 H -0.002983 -0.000388 0.003150 0.000010 -0.028810 4 H -0.002983 0.003150 -0.000388 0.000010 -0.028810 5 C -0.045866 0.003857 -0.002983 -0.002983 0.240673 6 H 0.003857 -0.000192 0.000010 0.000010 -0.028810 7 H -0.002983 0.000010 -0.000388 0.003150 -0.028810 8 H -0.002983 0.000010 0.003150 -0.000388 -0.028810 9 C -0.045866 -0.002983 0.003857 -0.002983 0.240673 10 H -0.002983 0.003150 0.000010 -0.000388 -0.028810 11 H -0.002983 -0.000388 0.000010 0.003150 -0.028810 12 H 0.003857 0.000010 -0.000192 0.000010 -0.028810 13 C 4.928605 0.390114 0.390114 0.390114 0.240673 14 H 0.390114 0.499847 -0.023048 -0.023048 -0.028810 15 H 0.390114 -0.023048 0.499847 -0.023048 -0.028810 16 H 0.390114 -0.023048 -0.023048 0.499847 -0.028810 17 N 0.240673 -0.028810 -0.028810 -0.028810 6.780440 Mulliken charges: 1 1 C -0.195693 2 H 0.181682 3 H 0.181682 4 H 0.181682 5 C -0.195693 6 H 0.181682 7 H 0.181682 8 H 0.181682 9 C -0.195693 10 H 0.181682 11 H 0.181682 12 H 0.181682 13 C -0.195693 14 H 0.181682 15 H 0.181682 16 H 0.181682 17 N -0.397410 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349353 5 C 0.349353 9 C 0.349353 13 C 0.349353 17 N -0.397410 APT charges: 1 1 C 0.190455 2 H 0.049954 3 H 0.049954 4 H 0.049954 5 C 0.190455 6 H 0.049954 7 H 0.049954 8 H 0.049954 9 C 0.190455 10 H 0.049954 11 H 0.049954 12 H 0.049954 13 C 0.190455 14 H 0.049954 15 H 0.049954 16 H 0.049954 17 N -0.361270 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.340317 5 C 0.340317 9 C 0.340317 13 C 0.340317 17 N -0.361270 Electronic spatial extent (au): = 447.2311 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= -25.8335 YY= -25.8335 ZZ= -25.8335 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= 0.9962 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.1174 YYYY= -181.1174 ZZZZ= -181.1174 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.9852 XXZZ= -53.9852 YYZZ= -53.9852 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.130643158429D+02 E-N=-9.115890120385D+02 KE= 2.120104437342D+02 Symmetry A KE= 8.621752277445D+01 Symmetry B1 KE= 4.193097365327D+01 Symmetry B2 KE= 4.193097365327D+01 Symmetry B3 KE= 4.193097365327D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.648840 21.960551 2 (T2)--O -10.414343 15.884880 3 (T2)--O -10.414343 15.884880 4 (T2)--O -10.414343 15.884880 5 (A1)--O -10.414325 15.880950 6 (A1)--O -1.196308 1.779388 7 (T2)--O -0.925498 1.424990 8 (T2)--O -0.925498 1.424990 9 (T2)--O -0.925498 1.424990 10 (A1)--O -0.807503 1.477497 11 (T2)--O -0.698930 1.209832 12 (T2)--O -0.698930 1.209832 13 (T2)--O -0.698930 1.209832 14 (E)--O -0.622424 1.005188 15 (E)--O -0.622424 1.005188 16 (T1)--O -0.580328 1.123459 17 (T1)--O -0.580328 1.123459 18 (T1)--O -0.580328 1.123459 19 (T2)--O -0.579314 1.322326 20 (T2)--O -0.579314 1.322326 21 (T2)--O -0.579314 1.322326 22 (A1)--V -0.133014 1.098649 23 (A1)--V -0.068727 1.893292 24 (T2)--V -0.066607 1.239000 25 (T2)--V -0.066607 1.239000 26 (T2)--V -0.066607 1.239000 27 (T2)--V -0.026355 1.421680 28 (T2)--V -0.026355 1.421680 29 (T2)--V -0.026355 1.421680 30 (E)--V -0.011644 0.925398 31 (E)--V -0.011644 0.925398 32 (T2)--V -0.004249 1.250231 33 (T2)--V -0.004249 1.250231 34 (T2)--V -0.004249 1.250231 35 (T1)--V 0.038865 1.082362 36 (T1)--V 0.038865 1.082362 37 (T1)--V 0.038865 1.082362 38 (T2)--V 0.291531 1.859939 39 (T2)--V 0.291531 1.859939 40 (T2)--V 0.291531 1.859939 41 (E)--V 0.296763 1.612338 42 (E)--V 0.296763 1.612338 43 (A1)--V 0.371174 2.561278 44 (T2)--V 0.448543 1.799912 45 (T2)--V 0.448543 1.799912 46 (T2)--V 0.448543 1.799912 47 (T2)--V 0.548147 2.689970 48 (T2)--V 0.548147 2.689970 49 (T2)--V 0.548147 2.689970 50 (T1)--V 0.624910 2.185051 51 (T1)--V 0.624910 2.185051 52 (T1)--V 0.624910 2.185051 53 (T1)--V 0.678488 2.038660 54 (T1)--V 0.678488 2.038660 55 (T1)--V 0.678488 2.038660 56 (A1)--V 0.679621 2.464326 57 (A1)--V 0.729993 2.009184 58 (T2)--V 0.731256 2.542587 59 (T2)--V 0.731256 2.542587 60 (T2)--V 0.731256 2.542587 61 (E)--V 0.738276 2.409667 62 (E)--V 0.738276 2.409667 63 (T2)--V 0.779177 2.515306 64 (T2)--V 0.779177 2.515306 65 (T2)--V 0.779177 2.515306 66 (E)--V 1.035984 2.366803 67 (E)--V 1.035984 2.366803 68 (T2)--V 1.274689 2.475554 69 (T2)--V 1.274689 2.475554 70 (T2)--V 1.274689 2.475554 71 (T1)--V 1.302715 2.559746 72 (T1)--V 1.302715 2.559746 73 (T1)--V 1.302715 2.559746 74 (A1)--V 1.587956 3.270838 75 (T2)--V 1.618530 3.117650 76 (T2)--V 1.618530 3.117650 77 (T2)--V 1.618530 3.117650 78 (E)--V 1.638793 2.948231 79 (E)--V 1.638793 2.948231 80 (T2)--V 1.692391 3.373036 81 (T2)--V 1.692391 3.373036 82 (T2)--V 1.692391 3.373036 83 (T1)--V 1.822428 2.892324 84 (T1)--V 1.822428 2.892324 85 (T1)--V 1.822428 2.892324 86 (A2)--V 1.836700 2.834340 87 (T2)--V 1.868630 3.234442 88 (T2)--V 1.868630 3.234442 89 (T2)--V 1.868630 3.234442 90 (A1)--V 1.905852 3.697637 91 (T1)--V 1.913419 3.203187 92 (T1)--V 1.913419 3.203187 93 (T1)--V 1.913419 3.203187 94 (E)--V 1.923777 3.138823 95 (E)--V 1.923777 3.138823 96 (T2)--V 2.105052 3.465544 97 (T2)--V 2.105052 3.465544 98 (T2)--V 2.105052 3.465544 99 (T1)--V 2.218032 3.346943 100 (T1)--V 2.218032 3.346943 101 (T1)--V 2.218032 3.346943 102 (E)--V 2.406924 3.679527 103 (E)--V 2.406924 3.679527 104 (T2)--V 2.441438 3.629422 105 (T2)--V 2.441438 3.629422 106 (T2)--V 2.441438 3.629422 107 (A1)--V 2.472719 3.569020 108 (T2)--V 2.478683 3.767952 109 (T2)--V 2.478683 3.767952 110 (T2)--V 2.478683 3.767952 111 (T1)--V 2.664225 3.788604 112 (T1)--V 2.664225 3.788604 113 (T1)--V 2.664225 3.788604 114 (E)--V 2.712544 4.020215 115 (E)--V 2.712544 4.020215 116 (T2)--V 2.752713 4.201525 117 (T2)--V 2.752713 4.201525 118 (T2)--V 2.752713 4.201525 119 (A1)--V 2.959817 4.909900 120 (T2)--V 3.037604 4.951233 121 (T2)--V 3.037604 4.951233 122 (T2)--V 3.037604 4.951233 123 (T1)--V 3.205422 5.056786 124 (T1)--V 3.205422 5.056786 125 (T1)--V 3.205422 5.056786 126 (T2)--V 3.233260 5.099109 127 (T2)--V 3.233260 5.099109 128 (T2)--V 3.233260 5.099109 129 (E)--V 3.324651 5.147401 130 (E)--V 3.324651 5.147401 131 (A1)--V 3.962818 10.540613 132 (A1)--V 4.311094 10.095179 133 (T2)--V 4.331698 10.115248 134 (T2)--V 4.331698 10.115248 135 (T2)--V 4.331698 10.115248 Total kinetic energy from orbitals= 2.120104437342D+02 Exact polarizability: 47.621 0.000 47.621 0.000 0.000 47.621 Approx polarizability: 63.541 0.000 63.541 0.000 0.000 63.541 ******************************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: Fiw17_Optimisation_frequency_MO 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 C 1 S Cor( 1S) 1.99947 -10.29167 2 C 1 S Val( 2S) 1.11518 -0.47638 3 C 1 S Ryd( 3S) 0.00132 1.10821 4 C 1 S Ryd( 4S) 0.00001 4.13164 5 C 1 px Val( 2p) 1.11811 -0.28834 6 C 1 px Ryd( 3p) 0.00313 0.48242 7 C 1 py Val( 2p) 1.11811 -0.28834 8 C 1 py Ryd( 3p) 0.00313 0.48242 9 C 1 pz Val( 2p) 1.11811 -0.28834 10 C 1 pz Ryd( 3p) 0.00313 0.48242 11 C 1 dxy Ryd( 3d) 0.00114 2.26505 12 C 1 dxz Ryd( 3d) 0.00114 2.26505 13 C 1 dyz Ryd( 3d) 0.00114 2.26505 14 C 1 dx2y2 Ryd( 3d) 0.00017 1.85416 15 C 1 dz2 Ryd( 3d) 0.00017 1.85416 16 H 2 S Val( 1S) 0.72991 -0.09186 17 H 2 S Ryd( 2S) 0.00050 0.47449 18 H 2 px Ryd( 2p) 0.00012 2.35329 19 H 2 py Ryd( 2p) 0.00019 2.37473 20 H 2 pz Ryd( 2p) 0.00019 2.37473 21 H 3 S Val( 1S) 0.72991 -0.09186 22 H 3 S Ryd( 2S) 0.00050 0.47449 23 H 3 px Ryd( 2p) 0.00019 2.37473 24 H 3 py Ryd( 2p) 0.00012 2.35329 25 H 3 pz Ryd( 2p) 0.00019 2.37473 26 H 4 S Val( 1S) 0.72991 -0.09186 27 H 4 S Ryd( 2S) 0.00050 0.47449 28 H 4 px Ryd( 2p) 0.00019 2.37473 29 H 4 py Ryd( 2p) 0.00019 2.37473 30 H 4 pz Ryd( 2p) 0.00012 2.35329 31 C 5 S Cor( 1S) 1.99947 -10.29167 32 C 5 S Val( 2S) 1.11518 -0.47638 33 C 5 S Ryd( 3S) 0.00132 1.10821 34 C 5 S Ryd( 4S) 0.00001 4.13164 35 C 5 px Val( 2p) 1.11811 -0.28834 36 C 5 px Ryd( 3p) 0.00313 0.48242 37 C 5 py Val( 2p) 1.11811 -0.28834 38 C 5 py Ryd( 3p) 0.00313 0.48242 39 C 5 pz Val( 2p) 1.11811 -0.28834 40 C 5 pz Ryd( 3p) 0.00313 0.48242 41 C 5 dxy Ryd( 3d) 0.00114 2.26505 42 C 5 dxz Ryd( 3d) 0.00114 2.26505 43 C 5 dyz Ryd( 3d) 0.00114 2.26505 44 C 5 dx2y2 Ryd( 3d) 0.00017 1.85416 45 C 5 dz2 Ryd( 3d) 0.00017 1.85416 46 H 6 S Val( 1S) 0.72991 -0.09186 47 H 6 S Ryd( 2S) 0.00050 0.47449 48 H 6 px Ryd( 2p) 0.00019 2.37473 49 H 6 py Ryd( 2p) 0.00012 2.35329 50 H 6 pz Ryd( 2p) 0.00019 2.37473 51 H 7 S Val( 1S) 0.72991 -0.09186 52 H 7 S Ryd( 2S) 0.00050 0.47449 53 H 7 px Ryd( 2p) 0.00019 2.37473 54 H 7 py Ryd( 2p) 0.00019 2.37473 55 H 7 pz Ryd( 2p) 0.00012 2.35329 56 H 8 S Val( 1S) 0.72991 -0.09186 57 H 8 S Ryd( 2S) 0.00050 0.47449 58 H 8 px Ryd( 2p) 0.00012 2.35329 59 H 8 py Ryd( 2p) 0.00019 2.37473 60 H 8 pz Ryd( 2p) 0.00019 2.37473 61 C 9 S Cor( 1S) 1.99947 -10.29167 62 C 9 S Val( 2S) 1.11518 -0.47638 63 C 9 S Ryd( 3S) 0.00132 1.10821 64 C 9 S Ryd( 4S) 0.00001 4.13164 65 C 9 px Val( 2p) 1.11811 -0.28834 66 C 9 px Ryd( 3p) 0.00313 0.48242 67 C 9 py Val( 2p) 1.11811 -0.28834 68 C 9 py Ryd( 3p) 0.00313 0.48242 69 C 9 pz Val( 2p) 1.11811 -0.28834 70 C 9 pz Ryd( 3p) 0.00313 0.48242 71 C 9 dxy Ryd( 3d) 0.00114 2.26505 72 C 9 dxz Ryd( 3d) 0.00114 2.26505 73 C 9 dyz Ryd( 3d) 0.00114 2.26505 74 C 9 dx2y2 Ryd( 3d) 0.00017 1.85416 75 C 9 dz2 Ryd( 3d) 0.00017 1.85416 76 H 10 S Val( 1S) 0.72991 -0.09186 77 H 10 S Ryd( 2S) 0.00050 0.47449 78 H 10 px Ryd( 2p) 0.00012 2.35329 79 H 10 py Ryd( 2p) 0.00019 2.37473 80 H 10 pz Ryd( 2p) 0.00019 2.37473 81 H 11 S Val( 1S) 0.72991 -0.09186 82 H 11 S Ryd( 2S) 0.00050 0.47449 83 H 11 px Ryd( 2p) 0.00019 2.37473 84 H 11 py Ryd( 2p) 0.00012 2.35329 85 H 11 pz Ryd( 2p) 0.00019 2.37473 86 H 12 S Val( 1S) 0.72991 -0.09186 87 H 12 S Ryd( 2S) 0.00050 0.47449 88 H 12 px Ryd( 2p) 0.00019 2.37473 89 H 12 py Ryd( 2p) 0.00019 2.37473 90 H 12 pz Ryd( 2p) 0.00012 2.35329 91 C 13 S Cor( 1S) 1.99947 -10.29167 92 C 13 S Val( 2S) 1.11518 -0.47638 93 C 13 S Ryd( 3S) 0.00132 1.10821 94 C 13 S Ryd( 4S) 0.00001 4.13164 95 C 13 px Val( 2p) 1.11811 -0.28834 96 C 13 px Ryd( 3p) 0.00313 0.48242 97 C 13 py Val( 2p) 1.11811 -0.28834 98 C 13 py Ryd( 3p) 0.00313 0.48242 99 C 13 pz Val( 2p) 1.11811 -0.28834 100 C 13 pz Ryd( 3p) 0.00313 0.48242 101 C 13 dxy Ryd( 3d) 0.00114 2.26505 102 C 13 dxz Ryd( 3d) 0.00114 2.26505 103 C 13 dyz Ryd( 3d) 0.00114 2.26505 104 C 13 dx2y2 Ryd( 3d) 0.00017 1.85416 105 C 13 dz2 Ryd( 3d) 0.00017 1.85416 106 H 14 S Val( 1S) 0.72991 -0.09186 107 H 14 S Ryd( 2S) 0.00050 0.47449 108 H 14 px Ryd( 2p) 0.00019 2.37473 109 H 14 py Ryd( 2p) 0.00012 2.35329 110 H 14 pz Ryd( 2p) 0.00019 2.37473 111 H 15 S Val( 1S) 0.72991 -0.09186 112 H 15 S Ryd( 2S) 0.00050 0.47449 113 H 15 px Ryd( 2p) 0.00019 2.37473 114 H 15 py Ryd( 2p) 0.00019 2.37473 115 H 15 pz Ryd( 2p) 0.00012 2.35329 116 H 16 S Val( 1S) 0.72991 -0.09186 117 H 16 S Ryd( 2S) 0.00050 0.47449 118 H 16 px Ryd( 2p) 0.00012 2.35329 119 H 16 py Ryd( 2p) 0.00019 2.37473 120 H 16 pz Ryd( 2p) 0.00019 2.37473 121 N 17 S Cor( 1S) 1.99950 -14.47985 122 N 17 S Val( 2S) 1.25396 -0.81919 123 N 17 S Ryd( 3S) 0.00062 1.57246 124 N 17 S Ryd( 4S) 0.00000 3.84387 125 N 17 px Val( 2p) 1.34528 -0.49705 126 N 17 px Ryd( 3p) 0.00024 0.77528 127 N 17 py Val( 2p) 1.34528 -0.49705 128 N 17 py Ryd( 3p) 0.00024 0.77528 129 N 17 pz Val( 2p) 1.34528 -0.49705 130 N 17 pz Ryd( 3p) 0.00024 0.77528 131 N 17 dxy Ryd( 3d) 0.00106 2.14100 132 N 17 dxz Ryd( 3d) 0.00106 2.14100 133 N 17 dyz Ryd( 3d) 0.00106 2.14100 134 N 17 dx2y2 Ryd( 3d) 0.00069 1.71261 135 N 17 dz2 Ryd( 3d) 0.00069 1.71261 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.48346 1.99947 4.46951 0.01449 6.48346 H 2 0.26909 0.00000 0.72991 0.00100 0.73091 H 3 0.26909 0.00000 0.72991 0.00100 0.73091 H 4 0.26909 0.00000 0.72991 0.00100 0.73091 C 5 -0.48346 1.99947 4.46951 0.01449 6.48346 H 6 0.26909 0.00000 0.72991 0.00100 0.73091 H 7 0.26909 0.00000 0.72991 0.00100 0.73091 H 8 0.26909 0.00000 0.72991 0.00100 0.73091 C 9 -0.48346 1.99947 4.46951 0.01449 6.48346 H 10 0.26909 0.00000 0.72991 0.00100 0.73091 H 11 0.26909 0.00000 0.72991 0.00100 0.73091 H 12 0.26909 0.00000 0.72991 0.00100 0.73091 C 13 -0.48346 1.99947 4.46951 0.01449 6.48346 H 14 0.26909 0.00000 0.72991 0.00100 0.73091 H 15 0.26909 0.00000 0.72991 0.00100 0.73091 H 16 0.26909 0.00000 0.72991 0.00100 0.73091 N 17 -0.29519 1.99950 5.28978 0.00590 7.29519 ======================================================================= * Total * 1.00000 9.99736 31.92676 0.07588 42.00000 Natural Population -------------------------------------------------------- Core 9.99736 ( 99.9736% of 10) Valence 31.92676 ( 99.7711% of 32) Natural Minimal Basis 41.92412 ( 99.8193% of 42) Natural Rydberg Basis 0.07588 ( 0.1807% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 2 1S( 0.73) H 3 1S( 0.73) H 4 1S( 0.73) C 5 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 6 1S( 0.73) H 7 1S( 0.73) H 8 1S( 0.73) C 9 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 10 1S( 0.73) H 11 1S( 0.73) H 12 1S( 0.73) C 13 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 14 1S( 0.73) H 15 1S( 0.73) H 16 1S( 0.73) N 17 [core]2S( 1.25)2p( 4.04) 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 41.82975 0.17025 5 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99735 ( 99.973% of 10) Valence Lewis 31.83240 ( 99.476% of 32) ================== ============================ Total Lewis 41.82975 ( 99.595% of 42) ----------------------------------------------------- Valence non-Lewis 0.12706 ( 0.303% of 42) Rydberg non-Lewis 0.04320 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.17025 ( 0.405% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99119) BD ( 1) C 1 - H 2 ( 63.47%) 0.7967* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.5152 0.0245 0.4844 0.0069 0.4844 0.0069 -0.0141 -0.0141 0.0104 0.0035 -0.0020 ( 36.53%) 0.6044* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0101 -0.0146 -0.0146 2. (1.99119) BD ( 1) C 1 - H 3 ( 63.47%) 0.7967* C 1 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 0.0245 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 3. (1.99119) BD ( 1) C 1 - H 4 ( 63.47%) 0.7967* C 1 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 0.0245 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 4. (1.98454) BD ( 1) C 1 - N 17 ( 33.65%) 0.5801* C 1 s( 20.78%)p 3.81( 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 ( 66.35%) 0.8146* N 17 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 5. (1.99119) BD ( 1) C 5 - H 6 ( 63.47%) 0.7967* C 5 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 0.0245 -0.4844 -0.0069 0.0141 0.0104 -0.0141 0.0035 0.0020 ( 36.53%) 0.6044* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 0.0101 0.0146 6. (1.99119) BD ( 1) C 5 - H 7 ( 63.47%) 0.7967* C 5 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 -0.0245 -0.0104 -0.0141 -0.0141 0.0000 -0.0040 ( 36.53%) 0.6044* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 -0.0146 -0.0101 7. (1.99119) BD ( 1) C 5 - H 8 ( 63.47%) 0.7967* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.5152 0.0245 0.4844 0.0069 -0.4844 -0.0069 0.0141 -0.0141 0.0104 -0.0035 0.0020 ( 36.53%) 0.6044* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0101 -0.0146 0.0146 8. (1.98454) BD ( 1) C 5 - N 17 ( 33.65%) 0.5801* C 5 s( 20.78%)p 3.81( 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 ( 66.35%) 0.8146* N 17 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 9. (1.99119) BD ( 1) C 9 - H 10 ( 63.47%) 0.7967* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.5152 -0.0245 0.4844 0.0069 -0.4844 -0.0069 0.0141 -0.0141 -0.0104 0.0035 -0.0020 ( 36.53%) 0.6044* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0101 -0.0146 0.0146 10. (1.99119) BD ( 1) C 9 - H 11 ( 63.47%) 0.7967* C 9 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 -0.0245 0.4844 0.0069 -0.0141 -0.0104 -0.0141 0.0035 0.0020 ( 36.53%) 0.6044* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 -0.0101 -0.0146 11. (1.99119) BD ( 1) C 9 - H 12 ( 63.47%) 0.7967* C 9 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 0.0245 0.0104 0.0141 -0.0141 0.0000 -0.0040 ( 36.53%) 0.6044* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 0.0146 0.0101 12. (1.98454) BD ( 1) C 9 - N 17 ( 33.65%) 0.5801* C 9 s( 20.78%)p 3.81( 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 ( 66.35%) 0.8146* N 17 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 13. (1.99119) BD ( 1) C 13 - H 14 ( 63.47%) 0.7967* C 13 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 -0.0245 -0.4844 -0.0069 0.0141 -0.0104 -0.0141 -0.0035 -0.0020 ( 36.53%) 0.6044* H 14 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 -0.0101 0.0146 14. (1.99119) BD ( 1) C 13 - H 15 ( 63.47%) 0.7967* C 13 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 -0.0245 -0.0104 0.0141 -0.0141 0.0000 0.0040 ( 36.53%) 0.6044* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 0.0146 -0.0101 15. (1.99119) BD ( 1) C 13 - H 16 ( 63.47%) 0.7967* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.5152 -0.0245 0.4844 0.0069 0.4844 0.0069 -0.0141 -0.0141 -0.0104 -0.0035 0.0020 ( 36.53%) 0.6044* H 16 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0101 -0.0146 -0.0146 16. (1.98454) BD ( 1) C 13 - N 17 ( 33.65%) 0.5801* C 13 s( 20.78%)p 3.81( 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 ( 66.35%) 0.8146* N 17 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 17. (1.99946) CR ( 1) C 1 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 18. (1.99946) CR ( 1) C 5 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 9 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 13 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. (1.99950) CR ( 1) N 17 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 22. (0.00304) RY*( 1) C 1 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 0.1723 -0.1755 0.1956 -0.0030 23. (0.00304) RY*( 2) C 1 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 0.0178 0.7748 0.2008 -0.1031 -0.0977 -0.0030 -0.1956 24. (0.00145) RY*( 3) C 1 s( 61.17%)p 0.61( 37.10%)d 0.03( 1.73%) 0.0000 -0.0061 0.7820 0.0071 -0.0253 0.3508 -0.0253 0.3508 -0.0253 0.3508 0.0759 0.0759 0.0759 0.0000 0.0000 25. (0.00027) RY*( 4) C 1 s( 36.90%)p 1.64( 60.45%)d 0.07( 2.65%) 0.0000 0.0160 0.5764 0.1911 0.0195 -0.4485 0.0195 -0.4485 0.0195 -0.4485 0.0940 0.0940 0.0940 0.0000 0.0000 26. (0.00001) RY*( 5) C 1 s( 1.86%)p 2.34( 4.35%)d50.49( 93.79%) 27. (0.00001) RY*( 6) C 1 s( 1.85%)p 2.36( 4.37%)d50.74( 93.78%) 28. (0.00001) RY*( 7) C 1 s( 1.93%)p 2.23( 4.30%)d48.60( 93.78%) 29. (0.00001) RY*( 8) C 1 s( 0.00%)p 1.00( 3.58%)d26.90( 96.42%) 30. (0.00001) RY*( 9) C 1 s( 0.00%)p 1.00( 3.58%)d26.90( 96.42%) 31. (0.00000) RY*(10) C 1 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 32. (0.00050) RY*( 1) H 2 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0199 0.0295 0.0295 33. (0.00006) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 34. (0.00005) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 35. (0.00000) RY*( 4) H 2 s( 0.26%)p99.99( 99.74%) 36. (0.00050) RY*( 1) H 3 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0295 -0.0199 0.0295 37. (0.00006) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 38. (0.00005) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 39. (0.00000) RY*( 4) H 3 s( 0.26%)p99.99( 99.74%) 40. (0.00050) RY*( 1) H 4 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0295 0.0295 -0.0199 41. (0.00006) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 42. (0.00005) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 43. (0.00000) RY*( 4) H 4 s( 0.26%)p99.99( 99.74%) 44. (0.00304) RY*( 1) C 5 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 0.1723 -0.1755 -0.1956 0.0030 45. (0.00304) RY*( 2) C 5 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 0.0178 0.7748 0.2008 0.1031 0.0977 -0.0030 -0.1956 46. (0.00145) RY*( 3) C 5 s( 61.17%)p 0.61( 37.10%)d 0.03( 1.73%) 0.0000 -0.0061 0.7820 0.0071 0.0253 -0.3508 0.0253 -0.3508 -0.0253 0.3508 0.0759 -0.0759 -0.0759 0.0000 0.0000 47. (0.00027) RY*( 4) C 5 s( 36.90%)p 1.64( 60.45%)d 0.07( 2.65%) 0.0000 0.0160 0.5764 0.1911 -0.0195 0.4485 -0.0195 0.4485 0.0195 -0.4485 0.0940 -0.0940 -0.0940 0.0000 0.0000 48. (0.00001) RY*( 5) C 5 s( 1.86%)p 2.34( 4.35%)d50.49( 93.79%) 49. (0.00001) RY*( 6) C 5 s( 1.85%)p 2.36( 4.37%)d50.74( 93.78%) 50. (0.00001) RY*( 7) C 5 s( 1.93%)p 2.23( 4.30%)d48.60( 93.78%) 51. (0.00001) RY*( 8) C 5 s( 0.00%)p 1.00( 3.58%)d26.90( 96.42%) 52. (0.00001) RY*( 9) C 5 s( 0.00%)p 1.00( 3.58%)d26.90( 96.42%) 53. (0.00000) RY*(10) C 5 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 54. (0.00050) RY*( 1) H 6 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0295 0.0199 0.0295 55. (0.00006) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 56. (0.00005) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 57. (0.00000) RY*( 4) H 6 s( 0.26%)p99.99( 99.74%) 58. (0.00050) RY*( 1) H 7 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0295 -0.0295 -0.0199 59. (0.00006) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 60. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 61. (0.00000) RY*( 4) H 7 s( 0.26%)p99.99( 99.74%) 62. (0.00050) RY*( 1) H 8 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0199 -0.0295 0.0295 63. (0.00006) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 64. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 65. (0.00000) RY*( 4) H 8 s( 0.26%)p99.99( 99.74%) 66. (0.00304) RY*( 1) C 9 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 0.1723 0.1755 0.1956 -0.0030 67. (0.00304) RY*( 2) C 9 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 0.0178 0.7748 0.2008 0.1031 -0.0977 0.0030 0.1956 68. (0.00145) RY*( 3) C 9 s( 61.17%)p 0.61( 37.10%)d 0.03( 1.73%) 0.0000 -0.0061 0.7820 0.0071 0.0253 -0.3508 -0.0253 0.3508 0.0253 -0.3508 -0.0759 0.0759 -0.0759 0.0000 0.0000 69. (0.00027) RY*( 4) C 9 s( 36.90%)p 1.64( 60.45%)d 0.07( 2.65%) 0.0000 0.0160 0.5764 0.1911 -0.0195 0.4485 0.0195 -0.4485 -0.0195 0.4485 -0.0940 0.0940 -0.0940 0.0000 0.0000 70. (0.00001) RY*( 5) C 9 s( 1.86%)p 2.34( 4.35%)d50.49( 93.79%) 71. (0.00001) RY*( 6) C 9 s( 1.85%)p 2.36( 4.37%)d50.74( 93.78%) 72. (0.00001) RY*( 7) C 9 s( 1.93%)p 2.23( 4.30%)d48.60( 93.78%) 73. (0.00001) RY*( 8) C 9 s( 0.00%)p 1.00( 3.58%)d26.90( 96.42%) 74. (0.00001) RY*( 9) C 9 s( 0.00%)p 1.00( 3.58%)d26.90( 96.42%) 75. (0.00000) RY*(10) C 9 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 76. (0.00050) RY*( 1) H 10 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0199 0.0295 -0.0295 77. (0.00006) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 78. (0.00005) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 79. (0.00000) RY*( 4) H 10 s( 0.26%)p99.99( 99.74%) 80. (0.00050) RY*( 1) H 11 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0295 -0.0199 -0.0295 81. (0.00006) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 82. (0.00005) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 83. (0.00000) RY*( 4) H 11 s( 0.26%)p99.99( 99.74%) 84. (0.00050) RY*( 1) H 12 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0295 0.0295 0.0199 85. (0.00006) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 86. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 87. (0.00000) RY*( 4) H 12 s( 0.26%)p99.99( 99.74%) 88. (0.00304) RY*( 1) C 13 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 0.1723 0.1755 -0.1956 0.0030 89. (0.00304) RY*( 2) C 13 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 0.0178 0.7748 0.2008 -0.1031 0.0977 0.0030 0.1956 90. (0.00145) RY*( 3) C 13 s( 61.17%)p 0.61( 37.10%)d 0.03( 1.73%) 0.0000 -0.0061 0.7820 0.0071 -0.0253 0.3508 0.0253 -0.3508 0.0253 -0.3508 -0.0759 -0.0759 0.0759 0.0000 0.0000 91. (0.00027) RY*( 4) C 13 s( 36.90%)p 1.64( 60.45%)d 0.07( 2.65%) 0.0000 0.0160 0.5764 0.1911 0.0195 -0.4485 -0.0195 0.4485 -0.0195 0.4485 -0.0940 -0.0940 0.0940 0.0000 0.0000 92. (0.00001) RY*( 5) C 13 s( 1.86%)p 2.34( 4.35%)d50.49( 93.79%) 93. (0.00001) RY*( 6) C 13 s( 1.85%)p 2.36( 4.37%)d50.74( 93.78%) 94. (0.00001) RY*( 7) C 13 s( 1.93%)p 2.23( 4.30%)d48.60( 93.78%) 95. (0.00001) RY*( 8) C 13 s( 0.00%)p 1.00( 3.58%)d26.90( 96.42%) 96. (0.00001) RY*( 9) C 13 s( 0.00%)p 1.00( 3.58%)d26.90( 96.42%) 97. (0.00000) RY*(10) C 13 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 98. (0.00050) RY*( 1) H 14 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0295 0.0199 -0.0295 99. (0.00006) RY*( 2) H 14 s( 0.00%)p 1.00(100.00%) 100. (0.00005) RY*( 3) H 14 s( 0.00%)p 1.00(100.00%) 101. (0.00000) RY*( 4) H 14 s( 0.26%)p99.99( 99.74%) 102. (0.00050) RY*( 1) H 15 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0295 -0.0295 0.0199 103. (0.00006) RY*( 2) H 15 s( 0.00%)p 1.00(100.00%) 104. (0.00005) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 105. (0.00000) RY*( 4) H 15 s( 0.26%)p99.99( 99.74%) 106. (0.00050) RY*( 1) H 16 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0199 -0.0295 -0.0295 107. (0.00006) RY*( 2) H 16 s( 0.00%)p 1.00(100.00%) 108. (0.00005) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 109. (0.00000) RY*( 4) H 16 s( 0.26%)p99.99( 99.74%) 110. (0.00069) RY*( 1) N 17 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 111. (0.00069) RY*( 2) N 17 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 112. (0.00062) RY*( 3) N 17 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 113. (0.00058) RY*( 4) N 17 s( 0.00%)p 1.00( 5.85%)d16.11( 94.15%) 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2410 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9703 0.0000 0.0000 114. (0.00058) RY*( 5) N 17 s( 0.00%)p 1.00( 5.85%)d16.11( 94.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2410 0.9703 0.0000 0.0000 0.0000 0.0000 115. (0.00058) RY*( 6) N 17 s( 0.00%)p 1.00( 5.85%)d16.11( 94.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2410 0.0000 0.0000 0.0000 0.9703 0.0000 0.0000 0.0000 116. (0.00022) RY*( 7) N 17 s( 0.00%)p 1.00( 94.20%)d 0.06( 5.80%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0048 0.9705 0.2409 0.0000 0.0000 0.0000 0.0000 117. (0.00022) RY*( 8) N 17 s( 0.00%)p 1.00( 94.20%)d 0.06( 5.80%) 0.0000 0.0000 0.0000 0.0000 -0.0048 0.9705 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2409 0.0000 0.0000 118. (0.00022) RY*( 9) N 17 s( 0.00%)p 1.00( 94.20%)d 0.06( 5.80%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0048 0.9705 0.0000 0.0000 0.0000 0.2409 0.0000 0.0000 0.0000 119. (0.00000) RY*(10) N 17 s(100.00%) 120. (0.00458) BD*( 1) C 1 - H 2 ( 36.53%) 0.6044* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.5152 -0.0245 -0.4844 -0.0069 -0.4844 -0.0069 0.0141 0.0141 -0.0104 -0.0035 0.0020 ( 63.47%) -0.7967* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0101 0.0146 0.0146 121. (0.00458) BD*( 1) C 1 - H 3 ( 36.53%) 0.6044* C 1 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 -0.0245 -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 122. (0.00458) BD*( 1) C 1 - H 4 ( 36.53%) 0.6044* C 1 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 -0.0245 -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 123. (0.01802) BD*( 1) C 1 - N 17 ( 66.35%) 0.8146* C 1 s( 20.78%)p 3.81( 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 ( 33.65%) -0.5801* N 17 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 124. (0.00458) BD*( 1) C 5 - H 6 ( 36.53%) 0.6044* C 5 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 -0.0245 0.4844 0.0069 -0.0141 -0.0104 0.0141 -0.0035 -0.0020 ( 63.47%) -0.7967* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 -0.0101 -0.0146 125. (0.00458) BD*( 1) C 5 - H 7 ( 36.53%) 0.6044* C 5 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 0.0245 0.0104 0.0141 0.0141 0.0000 0.0040 ( 63.47%) -0.7967* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 0.0146 0.0101 126. (0.00458) BD*( 1) C 5 - H 8 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.5152 -0.0245 -0.4844 -0.0069 0.4844 0.0069 -0.0141 0.0141 -0.0104 0.0035 -0.0020 ( 63.47%) -0.7967* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0101 0.0146 -0.0146 127. (0.01802) BD*( 1) C 5 - N 17 ( 66.35%) 0.8146* C 5 s( 20.78%)p 3.81( 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 ( 33.65%) -0.5801* N 17 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 128. (0.00458) BD*( 1) C 9 - H 10 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.5152 0.0245 -0.4844 -0.0069 0.4844 0.0069 -0.0141 0.0141 0.0104 -0.0035 0.0020 ( 63.47%) -0.7967* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0101 0.0146 -0.0146 129. (0.00458) BD*( 1) C 9 - H 11 ( 36.53%) 0.6044* C 9 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 0.0245 -0.4844 -0.0069 0.0141 0.0104 0.0141 -0.0035 -0.0020 ( 63.47%) -0.7967* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 0.0101 0.0146 130. (0.00458) BD*( 1) C 9 - H 12 ( 36.53%) 0.6044* C 9 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 -0.0245 -0.0104 -0.0141 0.0141 0.0000 0.0040 ( 63.47%) -0.7967* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 -0.0146 -0.0101 131. (0.01802) BD*( 1) C 9 - N 17 ( 66.35%) 0.8146* C 9 s( 20.78%)p 3.81( 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 ( 33.65%) -0.5801* N 17 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 132. (0.00458) BD*( 1) C 13 - H 14 ( 36.53%) 0.6044* C 13 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 0.0245 0.4844 0.0069 -0.0141 0.0104 0.0141 0.0035 0.0020 ( 63.47%) -0.7967* H 14 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 0.0101 -0.0146 133. (0.00458) BD*( 1) C 13 - H 15 ( 36.53%) 0.6044* C 13 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 0.0245 0.0104 -0.0141 0.0141 0.0000 -0.0040 ( 63.47%) -0.7967* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 -0.0146 0.0101 134. (0.00458) BD*( 1) C 13 - H 16 ( 36.53%) 0.6044* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.5152 0.0245 -0.4844 -0.0069 -0.4844 -0.0069 0.0141 0.0141 0.0104 0.0035 -0.0020 ( 63.47%) -0.7967* H 16 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0101 0.0146 0.0146 135. (0.01802) BD*( 1) C 13 - N 17 ( 66.35%) 0.8146* C 13 s( 20.78%)p 3.81( 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 ( 33.65%) -0.5801* N 17 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 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) C 1 - H 2 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 2. BD ( 1) C 1 - H 3 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 3. BD ( 1) C 1 - H 4 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 4. BD ( 1) C 1 - N 17 / 45. RY*( 2) C 5 1.28 1.60 0.040 4. BD ( 1) C 1 - N 17 / 66. RY*( 1) C 9 0.94 1.60 0.035 4. BD ( 1) C 1 - N 17 / 88. RY*( 1) C 13 0.98 1.60 0.035 4. BD ( 1) C 1 - N 17 /125. BD*( 1) C 5 - H 7 1.08 1.18 0.032 4. BD ( 1) C 1 - N 17 /127. BD*( 1) C 5 - N 17 0.66 0.97 0.023 4. BD ( 1) C 1 - N 17 /129. BD*( 1) C 9 - H 11 1.08 1.18 0.032 4. BD ( 1) C 1 - N 17 /131. BD*( 1) C 9 - N 17 0.66 0.97 0.023 4. BD ( 1) C 1 - N 17 /134. BD*( 1) C 13 - H 16 1.08 1.18 0.032 4. BD ( 1) C 1 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 5. BD ( 1) C 5 - H 6 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 6. BD ( 1) C 5 - H 7 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 7. BD ( 1) C 5 - H 8 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 8. BD ( 1) C 5 - N 17 / 23. RY*( 2) C 1 1.28 1.60 0.040 8. BD ( 1) C 5 - N 17 / 66. RY*( 1) C 9 0.98 1.60 0.035 8. BD ( 1) C 5 - N 17 / 88. RY*( 1) C 13 0.94 1.60 0.035 8. BD ( 1) C 5 - N 17 /122. BD*( 1) C 1 - H 4 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 8. BD ( 1) C 5 - N 17 /128. BD*( 1) C 9 - H 10 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /131. BD*( 1) C 9 - N 17 0.66 0.97 0.023 8. BD ( 1) C 5 - N 17 /132. BD*( 1) C 13 - H 14 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 9. BD ( 1) C 9 - H 10 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 10. BD ( 1) C 9 - H 11 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 11. BD ( 1) C 9 - H 12 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 12. BD ( 1) C 9 - N 17 / 22. RY*( 1) C 1 0.94 1.60 0.035 12. BD ( 1) C 9 - N 17 / 44. RY*( 1) C 5 0.98 1.60 0.035 12. BD ( 1) C 9 - N 17 / 89. RY*( 2) C 13 1.28 1.60 0.040 12. BD ( 1) C 9 - N 17 /121. BD*( 1) C 1 - H 3 1.08 1.18 0.032 12. BD ( 1) C 9 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 12. BD ( 1) C 9 - N 17 /126. BD*( 1) C 5 - H 8 1.08 1.18 0.032 12. BD ( 1) C 9 - N 17 /127. BD*( 1) C 5 - N 17 0.66 0.97 0.023 12. BD ( 1) C 9 - N 17 /133. BD*( 1) C 13 - H 15 1.08 1.18 0.032 12. BD ( 1) C 9 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 13. BD ( 1) C 13 - H 14 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 14. BD ( 1) C 13 - H 15 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 15. BD ( 1) C 13 - H 16 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 16. BD ( 1) C 13 - N 17 / 22. RY*( 1) C 1 0.98 1.60 0.035 16. BD ( 1) C 13 - N 17 / 44. RY*( 1) C 5 0.94 1.60 0.035 16. BD ( 1) C 13 - N 17 / 67. RY*( 2) C 9 1.28 1.60 0.040 16. BD ( 1) C 13 - N 17 /120. BD*( 1) C 1 - H 2 1.08 1.18 0.032 16. BD ( 1) C 13 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 16. BD ( 1) C 13 - N 17 /124. BD*( 1) C 5 - H 6 1.08 1.18 0.032 16. BD ( 1) C 13 - N 17 /127. BD*( 1) C 5 - N 17 0.66 0.97 0.023 16. BD ( 1) C 13 - N 17 /130. BD*( 1) C 9 - H 12 1.08 1.18 0.032 16. BD ( 1) C 13 - N 17 /131. BD*( 1) C 9 - N 17 0.66 0.97 0.023 17. CR ( 1) C 1 / 32. RY*( 1) H 2 0.53 10.76 0.067 17. CR ( 1) C 1 / 36. RY*( 1) H 3 0.53 10.76 0.067 17. CR ( 1) C 1 / 40. RY*( 1) H 4 0.53 10.76 0.067 18. CR ( 1) C 5 / 54. RY*( 1) H 6 0.53 10.76 0.067 18. CR ( 1) C 5 / 58. RY*( 1) H 7 0.53 10.76 0.067 18. CR ( 1) C 5 / 62. RY*( 1) H 8 0.53 10.76 0.067 19. CR ( 1) C 9 / 76. RY*( 1) H 10 0.53 10.76 0.067 19. CR ( 1) C 9 / 80. RY*( 1) H 11 0.53 10.76 0.067 19. CR ( 1) C 9 / 84. RY*( 1) H 12 0.53 10.76 0.067 20. CR ( 1) C 13 / 98. RY*( 1) H 14 0.53 10.76 0.067 20. CR ( 1) C 13 /102. RY*( 1) H 15 0.53 10.76 0.067 20. CR ( 1) C 13 /106. RY*( 1) H 16 0.53 10.76 0.067 21. CR ( 1) N 17 / 24. RY*( 3) C 1 0.77 15.39 0.097 21. CR ( 1) N 17 / 46. RY*( 3) C 5 0.77 15.39 0.097 21. CR ( 1) N 17 / 68. RY*( 3) C 9 0.77 15.39 0.097 21. CR ( 1) N 17 / 90. RY*( 3) C 13 0.77 15.39 0.097 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12N) 1. BD ( 1) C 1 - H 2 1.99119 -0.71140 135(v) 2. BD ( 1) C 1 - H 3 1.99119 -0.71140 131(v) 3. BD ( 1) C 1 - H 4 1.99119 -0.71140 127(v) 4. BD ( 1) C 1 - N 17 1.98454 -0.90676 45(v),125(v),129(v),134(v) 88(v),66(v),127(g),131(g) 135(g) 5. BD ( 1) C 5 - H 6 1.99119 -0.71140 135(v) 6. BD ( 1) C 5 - H 7 1.99119 -0.71140 123(v) 7. BD ( 1) C 5 - H 8 1.99119 -0.71140 131(v) 8. BD ( 1) C 5 - N 17 1.98454 -0.90676 23(v),122(v),128(v),132(v) 66(v),88(v),123(g),131(g) 135(g) 9. BD ( 1) C 9 - H 10 1.99119 -0.71140 127(v) 10. BD ( 1) C 9 - H 11 1.99119 -0.71140 123(v) 11. BD ( 1) C 9 - H 12 1.99119 -0.71140 135(v) 12. BD ( 1) C 9 - N 17 1.98454 -0.90676 89(v),121(v),126(v),133(v) 44(v),22(v),123(g),127(g) 135(g) 13. BD ( 1) C 13 - H 14 1.99119 -0.71140 127(v) 14. BD ( 1) C 13 - H 15 1.99119 -0.71140 131(v) 15. BD ( 1) C 13 - H 16 1.99119 -0.71140 123(v) 16. BD ( 1) C 13 - N 17 1.98454 -0.90676 67(v),120(v),124(v),130(v) 22(v),44(v),123(g),127(g) 131(g) 17. CR ( 1) C 1 1.99946 -10.29153 32(v),36(v),40(v) 18. CR ( 1) C 5 1.99946 -10.29153 54(v),58(v),62(v) 19. CR ( 1) C 9 1.99946 -10.29153 76(v),80(v),84(v) 20. CR ( 1) C 13 1.99946 -10.29153 98(v),102(v),106(v) 21. CR ( 1) N 17 1.99950 -14.47999 24(v),46(v),68(v),90(v) 22. RY*( 1) C 1 0.00304 0.69097 23. RY*( 2) C 1 0.00304 0.69097 24. RY*( 3) C 1 0.00145 0.91409 25. RY*( 4) C 1 0.00027 0.83240 26. RY*( 5) C 1 0.00001 2.16134 27. RY*( 6) C 1 0.00001 2.16125 28. RY*( 7) C 1 0.00001 2.15997 29. RY*( 8) C 1 0.00001 1.83142 30. RY*( 9) C 1 0.00001 1.83141 31. RY*( 10) C 1 0.00000 3.88481 32. RY*( 1) H 2 0.00050 0.46978 33. RY*( 2) H 2 0.00006 2.17034 34. RY*( 3) H 2 0.00005 2.15984 35. RY*( 4) H 2 0.00000 2.77226 36. RY*( 1) H 3 0.00050 0.46978 37. RY*( 2) H 3 0.00006 2.17034 38. RY*( 3) H 3 0.00005 2.15984 39. RY*( 4) H 3 0.00000 2.77226 40. RY*( 1) H 4 0.00050 0.46978 41. RY*( 2) H 4 0.00006 2.17034 42. RY*( 3) H 4 0.00005 2.15984 43. RY*( 4) H 4 0.00000 2.77226 44. RY*( 1) C 5 0.00304 0.69097 45. RY*( 2) C 5 0.00304 0.69097 46. RY*( 3) C 5 0.00145 0.91409 47. RY*( 4) C 5 0.00027 0.83240 48. RY*( 5) C 5 0.00001 2.16134 49. RY*( 6) C 5 0.00001 2.16125 50. RY*( 7) C 5 0.00001 2.15997 51. RY*( 8) C 5 0.00001 1.83142 52. RY*( 9) C 5 0.00001 1.83141 53. RY*( 10) C 5 0.00000 3.88481 54. RY*( 1) H 6 0.00050 0.46978 55. RY*( 2) H 6 0.00006 2.17034 56. RY*( 3) H 6 0.00005 2.15984 57. RY*( 4) H 6 0.00000 2.77226 58. RY*( 1) H 7 0.00050 0.46978 59. RY*( 2) H 7 0.00006 2.17034 60. RY*( 3) H 7 0.00005 2.15984 61. RY*( 4) H 7 0.00000 2.77226 62. RY*( 1) H 8 0.00050 0.46978 63. RY*( 2) H 8 0.00006 2.17034 64. RY*( 3) H 8 0.00005 2.15984 65. RY*( 4) H 8 0.00000 2.77226 66. RY*( 1) C 9 0.00304 0.69097 67. RY*( 2) C 9 0.00304 0.69097 68. RY*( 3) C 9 0.00145 0.91409 69. RY*( 4) C 9 0.00027 0.83240 70. RY*( 5) C 9 0.00001 2.16134 71. RY*( 6) C 9 0.00001 2.16125 72. RY*( 7) C 9 0.00001 2.15997 73. RY*( 8) C 9 0.00001 1.83142 74. RY*( 9) C 9 0.00001 1.83141 75. RY*( 10) C 9 0.00000 3.88481 76. RY*( 1) H 10 0.00050 0.46978 77. RY*( 2) H 10 0.00006 2.17034 78. RY*( 3) H 10 0.00005 2.15984 79. RY*( 4) H 10 0.00000 2.77226 80. RY*( 1) H 11 0.00050 0.46978 81. RY*( 2) H 11 0.00006 2.17034 82. RY*( 3) H 11 0.00005 2.15984 83. RY*( 4) H 11 0.00000 2.77226 84. RY*( 1) H 12 0.00050 0.46978 85. RY*( 2) H 12 0.00006 2.17034 86. RY*( 3) H 12 0.00005 2.15984 87. RY*( 4) H 12 0.00000 2.77226 88. RY*( 1) C 13 0.00304 0.69097 89. RY*( 2) C 13 0.00304 0.69097 90. RY*( 3) C 13 0.00145 0.91409 91. RY*( 4) C 13 0.00027 0.83240 92. RY*( 5) C 13 0.00001 2.16134 93. RY*( 6) C 13 0.00001 2.16125 94. RY*( 7) C 13 0.00001 2.15997 95. RY*( 8) C 13 0.00001 1.83142 96. RY*( 9) C 13 0.00001 1.83141 97. RY*( 10) C 13 0.00000 3.88481 98. RY*( 1) H 14 0.00050 0.46978 99. RY*( 2) H 14 0.00006 2.17034 100. RY*( 3) H 14 0.00005 2.15984 101. RY*( 4) H 14 0.00000 2.77226 102. RY*( 1) H 15 0.00050 0.46978 103. RY*( 2) H 15 0.00006 2.17034 104. RY*( 3) H 15 0.00005 2.15984 105. RY*( 4) H 15 0.00000 2.77226 106. RY*( 1) H 16 0.00050 0.46978 107. RY*( 2) H 16 0.00006 2.17034 108. RY*( 3) H 16 0.00005 2.15984 109. RY*( 4) H 16 0.00000 2.77226 110. RY*( 1) N 17 0.00069 1.71261 111. RY*( 2) N 17 0.00069 1.71261 112. RY*( 3) N 17 0.00062 1.57216 113. RY*( 4) N 17 0.00058 2.12320 114. RY*( 5) N 17 0.00058 2.12320 115. RY*( 6) N 17 0.00058 2.12320 116. RY*( 7) N 17 0.00022 0.79081 117. RY*( 8) N 17 0.00022 0.79081 118. RY*( 9) N 17 0.00022 0.79081 119. RY*( 10) N 17 0.00000 3.84388 120. BD*( 1) C 1 - H 2 0.00458 0.27791 121. BD*( 1) C 1 - H 3 0.00458 0.27791 122. BD*( 1) C 1 - H 4 0.00458 0.27791 123. BD*( 1) C 1 - N 17 0.01802 0.06137 124. BD*( 1) C 5 - H 6 0.00458 0.27791 125. BD*( 1) C 5 - H 7 0.00458 0.27791 126. BD*( 1) C 5 - H 8 0.00458 0.27791 127. BD*( 1) C 5 - N 17 0.01802 0.06137 128. BD*( 1) C 9 - H 10 0.00458 0.27791 129. BD*( 1) C 9 - H 11 0.00458 0.27791 130. BD*( 1) C 9 - H 12 0.00458 0.27791 131. BD*( 1) C 9 - N 17 0.01802 0.06137 132. BD*( 1) C 13 - H 14 0.00458 0.27791 133. BD*( 1) C 13 - H 15 0.00458 0.27791 134. BD*( 1) C 13 - H 16 0.00458 0.27791 135. BD*( 1) C 13 - N 17 0.01802 0.06137 ------------------------------- Total Lewis 41.82975 ( 99.5946%) Valence non-Lewis 0.12706 ( 0.3025%) Rydberg non-Lewis 0.04320 ( 0.1028%) ------------------------------- 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 --- 0.0004 0.0006 0.0009 35.6277 35.6277 35.6277 Low frequencies --- 215.5223 315.1219 315.1219 Diagonal vibrational polarizability: 1.3872950 1.3872950 1.3872950 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 -- 215.5223 315.0544 315.0544 Red. masses -- 1.0078 1.0333 1.0333 Frc consts -- 0.0276 0.0604 0.0604 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.01 0.02 -0.02 0.02 0.01 2 1 0.00 -0.20 0.20 -0.01 -0.29 0.29 -0.04 0.10 -0.09 3 1 0.20 0.00 -0.20 0.26 -0.01 -0.26 -0.11 0.03 0.11 4 1 -0.20 0.20 0.00 -0.27 0.27 0.03 0.07 -0.07 0.01 5 6 0.00 0.00 0.00 -0.02 0.01 -0.02 0.01 -0.02 -0.01 6 1 -0.20 0.00 -0.20 0.07 0.01 0.07 0.27 -0.03 0.27 7 1 0.20 -0.20 0.00 -0.12 0.11 -0.03 -0.26 0.26 -0.01 8 1 0.00 0.20 0.20 -0.04 -0.10 -0.10 0.01 -0.29 -0.29 9 6 0.00 0.00 0.00 0.02 0.01 -0.02 -0.01 -0.02 -0.01 10 1 0.00 -0.20 -0.20 0.04 -0.10 -0.10 -0.01 -0.29 -0.28 11 1 -0.20 0.00 0.20 -0.07 0.01 0.07 -0.27 -0.03 0.27 12 1 0.20 0.20 0.00 0.11 0.11 -0.03 0.26 0.25 -0.01 13 6 0.00 0.00 0.00 0.01 -0.01 0.02 0.02 0.02 0.01 14 1 0.20 0.00 0.20 -0.26 -0.01 -0.25 0.12 0.03 0.11 15 1 -0.20 -0.20 0.00 0.27 0.27 0.03 -0.07 -0.07 0.01 16 1 0.00 0.20 -0.20 0.01 -0.28 0.29 0.04 0.10 -0.10 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 5 6 T1 E E Frequencies -- 315.0544 363.3125 363.3125 Red. masses -- 1.0333 2.3575 2.3575 Frc consts -- 0.0604 0.1833 0.1833 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.02 0.00 -0.12 0.12 0.14 -0.07 -0.07 2 1 0.00 0.18 -0.18 0.00 -0.17 0.17 0.30 0.01 0.01 3 1 -0.21 -0.03 0.22 -0.09 -0.26 0.08 0.14 -0.15 -0.15 4 1 0.21 -0.21 0.03 0.09 -0.08 0.26 0.14 -0.15 -0.15 5 6 0.00 -0.02 -0.02 0.00 0.12 0.12 -0.14 0.07 -0.07 6 1 -0.21 -0.03 -0.21 0.09 0.26 0.08 -0.14 0.15 -0.15 7 1 0.21 -0.21 -0.03 -0.09 0.08 0.26 -0.14 0.15 -0.15 8 1 0.00 0.18 0.18 0.00 0.17 0.17 -0.30 -0.01 0.01 9 6 0.00 0.02 0.02 0.00 -0.12 -0.12 -0.14 -0.07 0.07 10 1 0.00 -0.18 -0.18 0.00 -0.17 -0.17 -0.30 0.01 -0.01 11 1 -0.21 0.03 0.22 0.09 -0.26 -0.08 -0.14 -0.15 0.15 12 1 0.21 0.22 0.03 -0.09 -0.08 -0.26 -0.14 -0.15 0.15 13 6 0.00 0.02 -0.02 0.00 0.12 -0.12 0.14 0.07 0.07 14 1 -0.21 0.03 -0.22 -0.09 0.26 -0.08 0.14 0.15 0.15 15 1 0.21 0.22 -0.03 0.09 0.08 -0.26 0.14 0.15 0.15 16 1 0.00 -0.18 0.18 0.00 0.17 -0.17 0.30 -0.01 -0.01 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 9 T2 T2 T2 Frequencies -- 457.5445 457.5445 457.5445 Red. masses -- 2.3730 2.3730 2.3730 Frc consts -- 0.2927 0.2927 0.2927 IR Inten -- 0.2620 0.2620 0.2620 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.10 0.03 0.11 -0.04 0.10 -0.01 -0.12 -0.12 2 1 -0.23 -0.21 0.02 0.22 -0.04 0.21 0.17 -0.03 -0.03 3 1 -0.21 -0.17 0.05 0.00 -0.26 -0.02 0.00 -0.19 -0.21 4 1 -0.02 0.02 0.24 0.21 -0.06 0.18 0.00 -0.20 -0.20 5 6 0.10 0.12 0.01 0.12 -0.03 -0.09 0.02 -0.09 0.13 6 1 0.21 0.23 0.00 0.02 -0.24 0.02 0.05 -0.14 0.21 7 1 0.00 0.03 0.20 0.21 -0.06 -0.16 0.00 -0.20 0.25 8 1 0.16 0.21 0.03 0.24 -0.02 -0.21 0.21 0.02 0.04 9 6 -0.11 0.10 0.04 -0.11 0.00 -0.12 0.02 0.12 -0.09 10 1 -0.22 0.21 0.04 -0.18 -0.02 -0.21 0.22 0.04 0.03 11 1 -0.21 0.18 0.05 -0.01 -0.18 -0.03 0.00 0.25 -0.20 12 1 0.00 -0.02 0.25 -0.21 0.00 -0.21 0.06 0.21 -0.14 13 6 0.11 -0.12 0.00 -0.10 -0.01 0.12 0.05 0.10 0.10 14 1 0.21 -0.22 0.00 0.01 -0.20 0.04 0.05 0.20 0.21 15 1 0.01 -0.03 0.19 -0.21 0.00 0.23 0.06 0.21 0.19 16 1 0.18 -0.21 0.02 -0.16 -0.04 0.21 0.27 -0.01 -0.02 17 7 0.02 0.00 -0.15 -0.02 0.15 -0.01 -0.15 -0.02 -0.02 10 11 12 A1 T2 T2 Frequencies -- 735.3956 942.6154 942.6154 Red. masses -- 4.0389 2.6887 2.6887 Frc consts -- 1.2869 1.4075 1.4075 IR Inten -- 0.0000 21.4448 21.4448 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.15 -0.15 0.12 0.14 0.14 0.01 -0.03 0.06 2 1 -0.13 -0.15 -0.15 0.14 0.14 0.16 0.01 0.10 -0.07 3 1 -0.15 -0.13 -0.15 0.06 0.00 0.04 0.23 0.26 0.14 4 1 -0.15 -0.15 -0.13 0.11 0.06 0.05 -0.21 -0.13 -0.25 5 6 0.15 0.15 -0.15 0.02 0.04 -0.09 0.14 0.10 -0.11 6 1 0.15 0.13 -0.15 0.16 0.09 0.00 0.12 0.15 -0.19 7 1 0.15 0.15 -0.13 -0.13 -0.17 0.25 0.08 0.17 -0.11 8 1 0.13 0.15 -0.15 0.23 0.23 -0.12 -0.10 -0.02 0.03 9 6 0.15 -0.15 0.15 0.04 -0.11 0.06 -0.14 0.09 -0.10 10 1 0.13 -0.15 0.15 0.20 -0.11 0.22 0.14 -0.05 0.06 11 1 0.15 -0.13 0.15 -0.11 0.22 -0.14 -0.11 0.16 -0.20 12 1 0.15 -0.15 0.13 0.18 -0.04 0.12 -0.08 0.18 -0.12 13 6 -0.15 0.15 0.15 -0.06 -0.01 -0.02 -0.01 -0.04 0.04 14 1 -0.15 0.13 0.15 -0.01 0.13 0.17 -0.23 0.27 0.16 15 1 -0.15 0.15 0.13 -0.06 0.20 0.18 0.22 -0.11 -0.24 16 1 -0.13 0.15 0.15 0.29 -0.21 -0.19 0.03 0.07 -0.10 17 7 0.00 0.00 0.00 -0.18 -0.09 -0.12 -0.02 -0.18 0.15 13 14 15 T2 T1 T1 Frequencies -- 942.6154 1079.9048 1079.9048 Red. masses -- 2.6887 1.1939 1.1939 Frc consts -- 1.4075 0.8203 0.8203 IR Inten -- 21.4448 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.01 -0.01 0.06 -0.02 -0.04 0.02 -0.04 0.02 2 1 0.27 0.18 0.17 -0.30 -0.24 -0.19 -0.12 -0.01 -0.15 3 1 -0.05 -0.16 -0.20 -0.05 0.09 0.19 0.14 0.21 0.15 4 1 -0.06 -0.20 -0.17 0.06 0.24 0.21 -0.14 0.01 -0.09 5 6 0.03 0.10 -0.03 0.02 0.02 0.04 -0.06 0.04 -0.02 6 1 -0.15 -0.25 0.16 -0.14 -0.09 -0.01 -0.06 -0.21 0.24 7 1 0.19 0.05 -0.14 0.15 0.15 -0.21 0.05 -0.19 0.09 8 1 0.18 0.08 -0.21 -0.12 -0.15 0.01 0.30 0.19 -0.24 9 6 0.02 -0.03 0.10 -0.02 0.02 0.04 0.06 0.04 -0.02 10 1 0.18 -0.21 0.08 0.12 -0.15 0.01 -0.30 0.19 -0.24 11 1 0.19 -0.14 0.04 0.14 -0.09 -0.01 0.06 -0.21 0.24 12 1 -0.15 0.17 -0.26 -0.14 0.15 -0.21 -0.05 -0.19 0.09 13 6 0.13 -0.14 -0.14 -0.06 -0.02 -0.04 -0.02 -0.04 0.02 14 1 0.09 -0.04 -0.08 0.05 0.09 0.19 -0.14 0.21 0.15 15 1 0.10 -0.09 -0.05 -0.06 0.24 0.21 0.14 0.01 -0.09 16 1 0.09 -0.12 -0.12 0.30 -0.24 -0.19 0.12 -0.01 -0.15 17 7 -0.15 0.12 0.13 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 T1 E E Frequencies -- 1079.9048 1187.3857 1187.3857 Red. masses -- 1.1939 1.3020 1.3020 Frc consts -- 0.8203 1.0815 1.0815 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 -0.05 0.07 -0.03 -0.03 0.00 0.06 -0.06 2 1 0.00 -0.11 0.11 -0.25 -0.19 -0.20 0.00 -0.11 0.11 3 1 -0.22 -0.23 -0.11 0.00 0.12 0.19 -0.23 -0.21 -0.11 4 1 0.22 0.11 0.23 0.00 0.19 0.12 0.23 0.11 0.21 5 6 0.00 0.05 0.05 -0.07 0.03 -0.03 0.00 -0.06 -0.06 6 1 -0.22 -0.23 0.11 0.00 -0.12 0.19 0.23 0.21 -0.11 7 1 0.22 0.11 -0.23 0.00 -0.19 0.12 -0.23 -0.11 0.21 8 1 0.00 -0.11 -0.11 0.25 0.19 -0.20 0.00 0.11 0.11 9 6 0.00 -0.05 -0.05 -0.07 -0.03 0.03 0.00 0.06 0.06 10 1 0.00 0.11 0.11 0.25 -0.19 0.20 0.00 -0.11 -0.11 11 1 -0.22 0.23 -0.11 0.00 0.12 -0.19 0.23 -0.21 0.11 12 1 0.22 -0.11 0.23 0.00 0.19 -0.12 -0.23 0.11 -0.21 13 6 0.00 -0.05 0.05 0.07 0.03 0.03 0.00 -0.06 0.06 14 1 -0.22 0.23 0.11 0.00 -0.12 -0.19 -0.23 0.21 0.11 15 1 0.22 -0.11 -0.23 0.00 -0.19 -0.12 0.23 -0.11 -0.21 16 1 0.00 0.11 -0.11 -0.25 0.19 0.20 0.00 0.11 -0.11 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 T2 T2 T2 Frequencies -- 1305.2973 1305.2973 1305.2973 Red. masses -- 2.0706 2.0706 2.0706 Frc consts -- 2.0786 2.0786 2.0786 IR Inten -- 1.0621 1.0621 1.0621 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.08 0.07 0.09 -0.04 -0.05 0.04 0.04 0.04 2 1 -0.01 0.19 -0.21 -0.23 -0.22 -0.20 -0.06 -0.01 -0.02 3 1 0.28 0.21 0.09 -0.08 0.11 0.28 -0.01 -0.05 0.00 4 1 -0.28 -0.07 -0.20 -0.06 0.28 0.13 -0.02 -0.01 -0.06 5 6 0.02 -0.06 0.06 0.08 -0.05 -0.04 0.06 0.05 0.07 6 1 -0.02 0.13 -0.18 0.12 0.17 -0.22 -0.27 -0.12 -0.07 7 1 -0.05 0.17 -0.11 -0.22 0.12 0.08 0.18 0.20 -0.20 8 1 -0.09 -0.10 0.12 -0.18 -0.01 0.26 -0.14 -0.27 -0.06 9 6 -0.02 -0.06 0.06 0.08 -0.03 -0.06 0.06 0.07 0.05 10 1 0.08 -0.10 0.11 -0.19 0.27 -0.02 -0.13 -0.06 -0.27 11 1 0.02 0.12 -0.17 -0.22 0.07 0.14 0.19 -0.20 0.19 12 1 0.04 0.16 -0.11 0.11 -0.23 0.18 -0.26 -0.07 -0.13 13 6 0.00 -0.08 0.07 0.07 -0.02 -0.03 0.07 0.05 0.06 14 1 -0.28 0.21 0.08 -0.02 0.01 -0.08 -0.07 -0.13 -0.27 15 1 0.28 -0.08 -0.20 -0.05 -0.07 0.03 -0.06 -0.27 -0.13 16 1 0.00 0.20 -0.20 -0.13 0.07 0.08 -0.21 0.20 0.19 17 7 -0.01 0.16 -0.15 -0.18 0.09 0.10 -0.13 -0.12 -0.13 22 23 24 T2 T2 T2 Frequencies -- 1455.7084 1455.7084 1455.7084 Red. masses -- 1.1424 1.1424 1.1424 Frc consts -- 1.4263 1.4263 1.4263 IR Inten -- 5.8872 5.8872 5.8872 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.04 -0.04 -0.04 0.02 0.03 0.03 2 1 0.00 0.02 -0.02 0.35 0.17 0.17 -0.22 -0.10 -0.10 3 1 0.02 0.01 0.00 0.17 0.34 0.15 -0.10 -0.24 -0.13 4 1 -0.02 0.00 -0.01 0.17 0.15 0.34 -0.10 -0.13 -0.24 5 6 0.04 0.04 -0.04 0.00 0.00 0.00 0.02 0.03 -0.03 6 1 -0.17 -0.33 0.15 -0.02 -0.01 0.00 -0.10 -0.24 0.13 7 1 -0.17 -0.15 0.33 0.02 0.00 -0.01 -0.10 -0.13 0.24 8 1 -0.34 -0.16 0.17 0.00 -0.02 -0.02 -0.23 -0.10 0.10 9 6 -0.04 0.04 -0.04 0.00 0.01 0.00 0.02 -0.03 0.03 10 1 0.34 -0.17 0.17 0.01 -0.02 -0.02 -0.23 0.10 -0.10 11 1 0.17 -0.33 0.15 0.02 -0.02 0.00 -0.10 0.24 -0.13 12 1 0.17 -0.15 0.33 -0.02 -0.01 0.00 -0.10 0.13 -0.24 13 6 0.00 0.00 0.01 0.04 -0.04 -0.04 0.03 -0.03 -0.03 14 1 -0.02 0.01 0.00 -0.16 0.33 0.14 -0.11 0.25 0.13 15 1 0.02 0.00 -0.02 -0.16 0.14 0.33 -0.11 0.13 0.25 16 1 0.00 0.02 -0.02 -0.34 0.16 0.16 -0.23 0.11 0.11 17 7 0.00 0.03 -0.03 0.00 -0.03 -0.03 0.04 0.00 0.00 25 26 27 T1 T1 T1 Frequencies -- 1489.7678 1489.7678 1489.7678 Red. masses -- 1.0436 1.0436 1.0436 Frc consts -- 1.3647 1.3647 1.3647 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.02 -0.03 0.02 0.01 0.01 0.01 -0.02 2 1 0.00 -0.25 0.26 -0.18 -0.16 0.01 0.09 -0.12 0.20 3 1 -0.07 0.14 0.19 0.25 0.14 -0.14 -0.19 0.04 0.22 4 1 0.06 -0.18 -0.15 0.30 -0.27 0.04 -0.10 -0.01 -0.14 5 6 0.00 0.02 0.02 0.01 -0.02 -0.01 0.03 -0.01 0.02 6 1 -0.07 0.15 -0.19 -0.10 -0.13 0.01 -0.30 -0.04 -0.26 7 1 0.07 -0.19 0.15 -0.19 0.22 -0.04 -0.25 0.14 0.14 8 1 0.00 -0.26 -0.26 0.09 0.19 0.12 0.18 -0.01 -0.16 9 6 0.00 -0.02 -0.02 -0.01 -0.02 -0.01 -0.03 -0.01 0.02 10 1 0.00 0.25 0.25 -0.09 0.20 0.12 -0.18 -0.01 -0.16 11 1 -0.07 -0.14 0.18 0.10 -0.14 0.02 0.30 -0.04 -0.26 12 1 0.07 0.18 -0.14 0.19 0.22 -0.05 0.25 0.14 0.14 13 6 0.00 -0.02 0.02 0.03 0.02 0.01 -0.01 0.01 -0.02 14 1 -0.06 -0.15 -0.18 -0.26 0.13 -0.14 0.19 0.04 0.22 15 1 0.07 0.19 0.14 -0.30 -0.26 0.05 0.10 -0.01 -0.14 16 1 0.00 0.26 -0.25 0.18 -0.15 0.00 -0.09 -0.12 0.20 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 E E A1 Frequencies -- 1504.0932 1504.0932 1509.2352 Red. masses -- 1.0343 1.0343 1.1745 Frc consts -- 1.3786 1.3786 1.5762 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.02 -0.02 0.01 0.01 0.04 0.04 0.04 2 1 0.00 -0.25 0.25 -0.17 -0.08 -0.08 -0.24 -0.11 -0.11 3 1 -0.06 0.15 0.19 0.26 0.08 -0.18 -0.11 -0.24 -0.11 4 1 0.06 -0.19 -0.15 0.26 -0.18 0.09 -0.11 -0.11 -0.24 5 6 0.00 -0.02 -0.02 0.02 -0.01 0.01 -0.04 -0.04 0.04 6 1 0.06 -0.15 0.19 -0.26 -0.08 -0.18 0.11 0.24 -0.11 7 1 -0.06 0.19 -0.15 -0.26 0.18 0.09 0.11 0.11 -0.24 8 1 0.00 0.25 0.25 0.17 0.08 -0.08 0.24 0.11 -0.11 9 6 0.00 0.02 0.02 0.02 0.01 -0.01 -0.04 0.04 -0.04 10 1 0.00 -0.25 -0.25 0.17 -0.08 0.08 0.24 -0.11 0.11 11 1 0.06 0.15 -0.19 -0.26 0.08 0.18 0.11 -0.24 0.11 12 1 -0.06 -0.19 0.15 -0.26 -0.18 -0.09 0.11 -0.11 0.24 13 6 0.00 -0.02 0.02 -0.02 -0.01 -0.01 0.04 -0.04 -0.04 14 1 -0.06 -0.15 -0.19 0.26 -0.08 0.18 -0.11 0.24 0.11 15 1 0.06 0.19 0.15 0.26 0.18 -0.09 -0.11 0.11 0.24 16 1 0.00 0.25 -0.25 -0.17 0.08 0.08 -0.24 0.11 0.11 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 T2 T2 T2 Frequencies -- 1534.5368 1534.5368 1534.5368 Red. masses -- 1.0577 1.0577 1.0577 Frc consts -- 1.4675 1.4675 1.4675 IR Inten -- 53.1579 53.1579 53.1579 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.01 0.00 -0.02 0.02 0.01 0.00 0.00 2 1 -0.23 -0.10 -0.11 0.00 0.30 -0.29 0.01 0.01 0.01 3 1 0.31 0.11 -0.20 0.05 -0.20 -0.24 0.00 0.00 0.01 4 1 0.31 -0.20 0.12 -0.06 0.24 0.20 0.00 0.01 0.00 5 6 -0.01 0.02 0.00 0.02 0.00 0.00 -0.01 -0.01 -0.02 6 1 0.18 0.19 0.00 -0.18 -0.06 -0.12 0.19 -0.11 0.29 7 1 0.24 -0.27 0.03 -0.18 0.12 0.06 0.10 0.11 -0.22 8 1 -0.15 -0.23 -0.10 0.14 0.07 -0.07 -0.10 0.20 0.29 9 6 -0.01 0.00 0.02 -0.01 0.00 0.00 -0.01 -0.02 -0.01 10 1 -0.15 -0.09 -0.24 -0.13 0.07 -0.06 -0.10 0.29 0.20 11 1 0.24 0.03 -0.27 0.17 -0.06 -0.12 0.10 -0.22 0.11 12 1 0.18 0.00 0.19 0.17 0.12 0.06 0.19 0.29 -0.11 13 6 0.00 -0.01 -0.01 0.00 -0.02 0.02 -0.02 -0.01 -0.01 14 1 0.11 -0.05 0.06 -0.06 -0.20 -0.24 0.29 -0.11 0.19 15 1 0.11 0.07 -0.04 0.05 0.24 0.20 0.29 0.19 -0.11 16 1 -0.08 0.04 0.03 0.00 0.29 -0.30 -0.22 0.10 0.10 17 7 -0.04 0.02 0.02 0.00 -0.04 0.04 -0.03 -0.03 -0.03 34 35 36 T2 T2 T2 Frequencies -- 3088.7504 3088.7504 3088.7504 Red. masses -- 1.0301 1.0301 1.0301 Frc consts -- 5.7901 5.7901 5.7901 IR Inten -- 1.0652 1.0652 1.0652 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 0.02 0.02 0.01 -0.01 -0.01 -0.01 2 1 -0.13 0.13 0.13 0.20 -0.19 -0.19 -0.18 0.17 0.17 3 1 0.13 -0.14 0.13 -0.19 0.20 -0.19 0.16 -0.17 0.16 4 1 0.13 0.13 -0.13 -0.19 -0.19 0.20 0.16 0.16 -0.17 5 6 -0.02 -0.01 0.02 -0.01 -0.01 0.01 -0.01 -0.01 0.01 6 1 0.19 -0.21 -0.19 0.13 -0.14 -0.13 0.16 -0.17 -0.16 7 1 0.19 0.19 0.20 0.13 0.13 0.14 0.16 0.16 0.17 8 1 -0.20 0.19 -0.19 -0.14 0.13 -0.13 -0.18 0.17 -0.17 9 6 0.02 -0.01 0.02 0.01 -0.01 0.01 -0.01 0.01 -0.01 10 1 0.20 0.19 -0.19 0.13 0.13 -0.13 -0.18 -0.17 0.17 11 1 -0.20 -0.21 -0.20 -0.12 -0.13 -0.12 0.16 0.17 0.16 12 1 -0.19 0.19 0.20 -0.13 0.13 0.14 0.16 -0.16 -0.17 13 6 0.01 -0.01 -0.01 -0.02 0.02 0.01 -0.01 0.01 0.01 14 1 -0.13 -0.14 0.13 0.19 0.20 -0.19 0.16 0.17 -0.16 15 1 -0.13 0.13 -0.13 0.20 -0.20 0.21 0.16 -0.16 0.17 16 1 0.14 0.13 0.13 -0.20 -0.19 -0.19 -0.17 -0.16 -0.16 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A1 T1 T1 Frequencies -- 3095.9069 3190.6275 3190.6275 Red. masses -- 1.0322 1.1088 1.1088 Frc consts -- 5.8291 6.6502 6.6502 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 0.00 0.03 -0.03 -0.04 0.03 0.00 2 1 -0.17 0.16 0.16 -0.01 0.01 0.00 0.22 -0.21 -0.22 3 1 0.16 -0.17 0.16 0.20 -0.21 0.19 0.20 -0.21 0.21 4 1 0.16 0.16 -0.17 -0.21 -0.20 0.22 0.01 0.02 -0.01 5 6 0.01 0.01 -0.01 0.00 0.03 0.03 0.03 -0.03 0.00 6 1 -0.16 0.17 0.16 0.21 -0.21 -0.20 -0.19 0.21 0.20 7 1 -0.16 -0.16 -0.17 -0.21 -0.20 -0.22 0.02 0.01 0.01 8 1 0.17 -0.16 0.16 0.00 0.01 0.00 -0.19 0.18 -0.19 9 6 0.01 -0.01 0.01 0.00 -0.03 -0.03 -0.03 -0.03 0.00 10 1 0.17 0.16 -0.16 0.00 0.00 -0.01 0.19 0.18 -0.19 11 1 -0.16 -0.17 -0.16 0.20 0.21 0.19 0.20 0.21 0.20 12 1 -0.16 0.16 0.17 -0.20 0.19 0.20 -0.02 0.01 0.02 13 6 -0.01 0.01 0.01 0.00 -0.03 0.03 0.04 0.03 0.00 14 1 0.16 0.17 -0.16 0.20 0.21 -0.20 -0.19 -0.21 0.20 15 1 0.16 -0.16 0.17 -0.20 0.19 -0.20 -0.01 0.02 -0.02 16 1 -0.17 -0.16 -0.16 0.01 0.00 0.01 -0.22 -0.21 -0.22 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 T1 E E Frequencies -- 3190.6275 3191.4634 3191.4634 Red. masses -- 1.1088 1.1100 1.1100 Frc consts -- 6.6502 6.6611 6.6611 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.03 0.00 -0.03 0.03 0.04 -0.02 -0.02 2 1 -0.19 0.19 0.18 0.00 -0.01 0.01 -0.24 0.23 0.23 3 1 0.01 -0.01 0.00 -0.20 0.21 -0.20 -0.11 0.12 -0.12 4 1 -0.19 -0.19 0.20 0.20 0.20 -0.21 -0.11 -0.12 0.12 5 6 0.04 0.00 0.03 0.00 0.03 0.03 -0.04 0.02 -0.02 6 1 -0.02 0.02 0.03 0.20 -0.21 -0.20 0.11 -0.12 -0.12 7 1 -0.19 -0.20 -0.20 -0.20 -0.20 -0.21 0.11 0.12 0.12 8 1 -0.22 0.22 -0.21 0.00 0.01 0.01 0.24 -0.23 0.23 9 6 -0.04 0.00 0.03 0.00 -0.03 -0.03 -0.04 -0.02 0.02 10 1 0.22 0.22 -0.21 0.00 -0.01 -0.01 0.24 0.23 -0.23 11 1 0.00 0.01 0.01 0.20 0.21 0.20 0.11 0.12 0.12 12 1 0.20 -0.21 -0.22 -0.20 0.20 0.21 0.11 -0.12 -0.12 13 6 -0.03 0.00 -0.03 0.00 0.03 -0.03 0.04 0.02 0.02 14 1 -0.03 -0.02 0.02 -0.20 -0.21 0.20 -0.11 -0.12 0.12 15 1 0.20 -0.21 0.22 0.20 -0.20 0.21 -0.11 0.12 -0.12 16 1 0.19 0.19 0.18 0.00 0.01 -0.01 -0.24 -0.23 -0.23 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 T2 T2 T2 Frequencies -- 3195.5815 3195.5815 3195.5815 Red. masses -- 1.1087 1.1087 1.1087 Frc consts -- 6.6709 6.6709 6.6709 IR Inten -- 0.7812 0.7812 0.7812 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.02 0.01 0.03 -0.04 -0.03 0.04 -0.01 2 1 -0.20 0.19 0.19 -0.09 0.09 0.08 0.20 -0.19 -0.19 3 1 -0.05 0.06 -0.06 0.16 -0.17 0.16 0.23 -0.24 0.23 4 1 -0.14 -0.15 0.15 -0.24 -0.24 0.25 -0.05 -0.04 0.05 5 6 0.03 -0.01 0.02 -0.02 -0.01 -0.04 -0.03 0.05 0.02 6 1 -0.05 0.06 0.06 -0.08 0.08 0.07 0.27 -0.28 -0.27 7 1 -0.14 -0.14 -0.15 0.21 0.21 0.22 -0.13 -0.12 -0.13 8 1 -0.20 0.19 -0.19 0.15 -0.15 0.14 0.16 -0.14 0.15 9 6 0.04 0.03 -0.01 0.02 -0.01 -0.03 0.01 0.04 0.03 10 1 -0.27 -0.25 0.25 -0.13 -0.13 0.12 -0.04 -0.03 0.04 11 1 -0.17 -0.18 -0.17 0.09 0.09 0.08 -0.21 -0.22 -0.21 12 1 -0.08 0.09 0.09 -0.20 0.20 0.21 0.18 -0.18 -0.19 13 6 0.04 0.03 0.01 -0.02 0.02 -0.04 0.01 0.03 -0.02 14 1 -0.17 -0.18 0.18 -0.15 -0.15 0.14 -0.17 -0.18 0.17 15 1 -0.08 0.09 -0.08 0.25 -0.25 0.26 0.11 -0.10 0.11 16 1 -0.26 -0.25 -0.25 0.12 0.12 0.11 -0.08 -0.07 -0.08 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 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 7 and mass 14.00307 Molecular mass: 74.09697 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 390.97028 390.97028 390.97028 X 0.57061 0.73575 0.36479 Y -0.22356 -0.28826 0.93109 Z 0.79021 -0.61284 0.00000 This molecule is a spherical top. Rotational symmetry number 12. Rotational temperatures (Kelvin) 0.22154 0.22154 0.22154 Rotational constants (GHZ): 4.61606 4.61606 4.61606 Zero-point vibrational energy 431940.0 (Joules/Mol) 103.23615 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 310.09 453.29 453.29 453.29 522.73 (Kelvin) 522.73 658.30 658.30 658.30 1058.07 1356.21 1356.21 1356.21 1553.74 1553.74 1553.74 1708.38 1708.38 1878.03 1878.03 1878.03 2094.44 2094.44 2094.44 2143.44 2143.44 2143.44 2164.05 2164.05 2171.45 2207.85 2207.85 2207.85 4444.02 4444.02 4444.02 4454.31 4590.60 4590.60 4590.60 4591.80 4591.80 4597.72 4597.72 4597.72 Zero-point correction= 0.164517 (Hartree/Particle) Thermal correction to Energy= 0.171004 Thermal correction to Enthalpy= 0.171948 Thermal correction to Gibbs Free Energy= 0.138140 Sum of electronic and zero-point Energies= -214.016810 Sum of electronic and thermal Energies= -214.010323 Sum of electronic and thermal Enthalpies= -214.009379 Sum of electronic and thermal Free Energies= -214.043187 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.307 24.610 71.155 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.824 Rotational 0.889 2.981 20.656 Vibrational 105.529 18.648 11.674 Vibration 1 0.645 1.817 1.996 Vibration 2 0.702 1.645 1.336 Vibration 3 0.702 1.645 1.336 Vibration 4 0.702 1.645 1.336 Vibration 5 0.737 1.548 1.108 Vibration 6 0.737 1.548 1.108 Vibration 7 0.816 1.344 0.773 Vibration 8 0.816 1.344 0.773 Vibration 9 0.816 1.344 0.773 Q Log10(Q) Ln(Q) Total Bot 0.288400D-63 -63.540004 -146.306266 Total V=0 0.135684D+13 12.132528 27.936177 Vib (Bot) 0.157746D-74 -74.802041 -172.238064 Vib (Bot) 1 0.919495D+00 -0.036451 -0.083931 Vib (Bot) 2 0.598420D+00 -0.222994 -0.513462 Vib (Bot) 3 0.598420D+00 -0.222994 -0.513462 Vib (Bot) 4 0.598420D+00 -0.222994 -0.513462 Vib (Bot) 5 0.503382D+00 -0.298102 -0.686405 Vib (Bot) 6 0.503382D+00 -0.298102 -0.686405 Vib (Bot) 7 0.372495D+00 -0.428880 -0.987532 Vib (Bot) 8 0.372495D+00 -0.428880 -0.987532 Vib (Bot) 9 0.372495D+00 -0.428880 -0.987532 Vib (V=0) 0.742149D+01 0.870491 2.004379 Vib (V=0) 1 0.154665D+01 0.189391 0.436090 Vib (V=0) 2 0.127981D+01 0.107146 0.246713 Vib (V=0) 3 0.127981D+01 0.107146 0.246713 Vib (V=0) 4 0.127981D+01 0.107146 0.246713 Vib (V=0) 5 0.120950D+01 0.082607 0.190209 Vib (V=0) 6 0.120950D+01 0.082607 0.190209 Vib (V=0) 7 0.112350D+01 0.050573 0.116449 Vib (V=0) 8 0.112350D+01 0.050573 0.116449 Vib (V=0) 9 0.112350D+01 0.050573 0.116449 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250701D+08 7.399156 17.037186 Rotational 0.729257D+04 3.862881 8.894612 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 -0.000074733 2 1 0.000017477 0.000010090 0.000000509 3 1 -0.000017477 0.000010090 0.000000509 4 1 0.000000000 -0.000020180 0.000000509 5 6 0.000000000 0.000070459 0.000024911 6 1 0.000017477 0.000002884 -0.000009683 7 1 0.000000000 -0.000007206 0.000018857 8 1 -0.000017477 0.000002884 -0.000009683 9 6 0.000061019 -0.000035230 0.000024911 10 1 -0.000006241 -0.000016577 -0.000009683 11 1 -0.000006241 0.000003603 0.000018857 12 1 0.000011236 0.000013693 -0.000009683 13 6 -0.000061019 -0.000035230 0.000024911 14 1 0.000006241 -0.000016577 -0.000009683 15 1 -0.000011236 0.000013693 -0.000009683 16 1 0.000006241 0.000003603 0.000018857 17 7 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074733 RMS 0.000023107 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000073208 RMS 0.000018152 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 --- 0.00223 0.00454 0.00454 0.00454 0.04788 Eigenvalues --- 0.04788 0.04788 0.04881 0.04881 0.04881 Eigenvalues --- 0.04972 0.04972 0.05288 0.05288 0.05288 Eigenvalues --- 0.12522 0.12522 0.12522 0.13399 0.13399 Eigenvalues --- 0.14304 0.16864 0.16864 0.16864 0.18154 Eigenvalues --- 0.18154 0.18154 0.19973 0.19973 0.29424 Eigenvalues --- 0.29424 0.29424 0.33061 0.35085 0.35085 Eigenvalues --- 0.35085 0.35193 0.35193 0.35270 0.35270 Eigenvalues --- 0.35270 0.35671 0.35671 0.35671 0.35743 Angle between quadratic step and forces= 23.56 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00008726 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.95D-08 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06005 -0.00002 0.00000 -0.00005 -0.00005 2.06000 R2 2.06005 -0.00002 0.00000 -0.00005 -0.00005 2.06000 R3 2.06005 -0.00002 0.00000 -0.00005 -0.00005 2.06000 R4 2.85280 -0.00007 0.00000 -0.00028 -0.00028 2.85253 R5 2.06005 -0.00002 0.00000 -0.00005 -0.00005 2.06000 R6 2.06005 -0.00002 0.00000 -0.00005 -0.00005 2.06000 R7 2.06005 -0.00002 0.00000 -0.00005 -0.00005 2.06000 R8 2.85280 -0.00007 0.00000 -0.00028 -0.00028 2.85253 R9 2.06005 -0.00002 0.00000 -0.00005 -0.00005 2.06000 R10 2.06005 -0.00002 0.00000 -0.00005 -0.00005 2.06000 R11 2.06005 -0.00002 0.00000 -0.00005 -0.00005 2.06000 R12 2.85280 -0.00007 0.00000 -0.00028 -0.00028 2.85253 R13 2.06005 -0.00002 0.00000 -0.00005 -0.00005 2.06000 R14 2.06005 -0.00002 0.00000 -0.00005 -0.00005 2.06000 R15 2.06005 -0.00002 0.00000 -0.00005 -0.00005 2.06000 R16 2.85280 -0.00007 0.00000 -0.00028 -0.00028 2.85253 A1 1.92040 -0.00001 0.00000 -0.00008 -0.00008 1.92032 A2 1.92040 -0.00001 0.00000 -0.00008 -0.00008 1.92032 A3 1.90076 0.00001 0.00000 0.00008 0.00008 1.90085 A4 1.92040 -0.00001 0.00000 -0.00008 -0.00008 1.92032 A5 1.90076 0.00001 0.00000 0.00008 0.00008 1.90085 A6 1.90076 0.00001 0.00000 0.00008 0.00008 1.90085 A7 1.92040 -0.00001 0.00000 -0.00008 -0.00008 1.92032 A8 1.92040 -0.00001 0.00000 -0.00008 -0.00008 1.92032 A9 1.90076 0.00001 0.00000 0.00008 0.00008 1.90085 A10 1.92040 -0.00001 0.00000 -0.00008 -0.00008 1.92032 A11 1.90076 0.00001 0.00000 0.00008 0.00008 1.90085 A12 1.90076 0.00001 0.00000 0.00008 0.00008 1.90085 A13 1.92040 -0.00001 0.00000 -0.00008 -0.00008 1.92032 A14 1.92040 -0.00001 0.00000 -0.00008 -0.00008 1.92032 A15 1.90076 0.00001 0.00000 0.00008 0.00008 1.90085 A16 1.92040 -0.00001 0.00000 -0.00008 -0.00008 1.92032 A17 1.90076 0.00001 0.00000 0.00008 0.00008 1.90085 A18 1.90076 0.00001 0.00000 0.00008 0.00008 1.90085 A19 1.92040 -0.00001 0.00000 -0.00008 -0.00008 1.92032 A20 1.92040 -0.00001 0.00000 -0.00008 -0.00008 1.92032 A21 1.90076 0.00001 0.00000 0.00008 0.00008 1.90085 A22 1.92040 -0.00001 0.00000 -0.00008 -0.00008 1.92032 A23 1.90076 0.00001 0.00000 0.00008 0.00008 1.90085 A24 1.90076 0.00001 0.00000 0.00008 0.00008 1.90085 A25 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A26 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A27 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A28 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A29 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D2 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 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 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D12 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D19 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D22 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D24 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D25 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D26 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D27 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D28 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D31 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D32 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D36 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000276 0.001800 YES RMS Displacement 0.000087 0.001200 YES Predicted change in Energy=-5.307779D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0901 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0901 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0901 -DE/DX = 0.0 ! ! R4 R(1,17) 1.5096 -DE/DX = -0.0001 ! ! R5 R(5,6) 1.0901 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0901 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0901 -DE/DX = 0.0 ! ! R8 R(5,17) 1.5096 -DE/DX = -0.0001 ! ! R9 R(9,10) 1.0901 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0901 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0901 -DE/DX = 0.0 ! ! R12 R(9,17) 1.5096 -DE/DX = -0.0001 ! ! R13 R(13,14) 1.0901 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0901 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0901 -DE/DX = 0.0 ! ! R16 R(13,17) 1.5096 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 110.0308 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.0308 -DE/DX = 0.0 ! ! A3 A(2,1,17) 108.9057 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.0308 -DE/DX = 0.0 ! ! A5 A(3,1,17) 108.9057 -DE/DX = 0.0 ! ! A6 A(4,1,17) 108.9057 -DE/DX = 0.0 ! ! A7 A(6,5,7) 110.0308 -DE/DX = 0.0 ! ! A8 A(6,5,8) 110.0308 -DE/DX = 0.0 ! ! A9 A(6,5,17) 108.9057 -DE/DX = 0.0 ! ! A10 A(7,5,8) 110.0308 -DE/DX = 0.0 ! ! A11 A(7,5,17) 108.9057 -DE/DX = 0.0 ! ! A12 A(8,5,17) 108.9057 -DE/DX = 0.0 ! ! A13 A(10,9,11) 110.0308 -DE/DX = 0.0 ! ! A14 A(10,9,12) 110.0308 -DE/DX = 0.0 ! ! A15 A(10,9,17) 108.9057 -DE/DX = 0.0 ! ! A16 A(11,9,12) 110.0308 -DE/DX = 0.0 ! ! A17 A(11,9,17) 108.9057 -DE/DX = 0.0 ! ! A18 A(12,9,17) 108.9057 -DE/DX = 0.0 ! ! A19 A(14,13,15) 110.0308 -DE/DX = 0.0 ! ! A20 A(14,13,16) 110.0308 -DE/DX = 0.0 ! ! A21 A(14,13,17) 108.9057 -DE/DX = 0.0 ! ! A22 A(15,13,16) 110.0308 -DE/DX = 0.0 ! ! A23 A(15,13,17) 108.9057 -DE/DX = 0.0 ! ! A24 A(16,13,17) 108.9057 -DE/DX = 0.0 ! ! A25 A(1,17,5) 109.4712 -DE/DX = 0.0 ! ! A26 A(1,17,9) 109.4712 -DE/DX = 0.0 ! ! A27 A(1,17,13) 109.4712 -DE/DX = 0.0 ! ! A28 A(5,17,9) 109.4712 -DE/DX = 0.0 ! ! A29 A(5,17,13) 109.4712 -DE/DX = 0.0 ! ! A30 A(9,17,13) 109.4712 -DE/DX = 0.0 ! ! D1 D(2,1,17,5) -60.0 -DE/DX = 0.0 ! ! D2 D(2,1,17,9) 60.0 -DE/DX = 0.0 ! ! D3 D(2,1,17,13) 180.0 -DE/DX = 0.0 ! ! D4 D(3,1,17,5) 60.0 -DE/DX = 0.0 ! ! D5 D(3,1,17,9) 180.0 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) -60.0 -DE/DX = 0.0 ! ! D7 D(4,1,17,5) 180.0 -DE/DX = 0.0 ! ! D8 D(4,1,17,9) -60.0 -DE/DX = 0.0 ! ! D9 D(4,1,17,13) 60.0 -DE/DX = 0.0 ! ! D10 D(6,5,17,1) 60.0 -DE/DX = 0.0 ! ! D11 D(6,5,17,9) -60.0 -DE/DX = 0.0 ! ! D12 D(6,5,17,13) -180.0 -DE/DX = 0.0 ! ! D13 D(7,5,17,1) 180.0 -DE/DX = 0.0 ! ! D14 D(7,5,17,9) 60.0 -DE/DX = 0.0 ! ! D15 D(7,5,17,13) -60.0 -DE/DX = 0.0 ! ! D16 D(8,5,17,1) -60.0 -DE/DX = 0.0 ! ! D17 D(8,5,17,9) 180.0 -DE/DX = 0.0 ! ! D18 D(8,5,17,13) 60.0 -DE/DX = 0.0 ! ! D19 D(10,9,17,1) 60.0 -DE/DX = 0.0 ! ! D20 D(10,9,17,5) 180.0 -DE/DX = 0.0 ! ! D21 D(10,9,17,13) -60.0 -DE/DX = 0.0 ! ! D22 D(11,9,17,1) 180.0 -DE/DX = 0.0 ! ! D23 D(11,9,17,5) -60.0 -DE/DX = 0.0 ! ! D24 D(11,9,17,13) 60.0 -DE/DX = 0.0 ! ! D25 D(12,9,17,1) -60.0 -DE/DX = 0.0 ! ! D26 D(12,9,17,5) 60.0 -DE/DX = 0.0 ! ! D27 D(12,9,17,13) -180.0 -DE/DX = 0.0 ! ! D28 D(14,13,17,1) -60.0 -DE/DX = 0.0 ! ! D29 D(14,13,17,5) 180.0 -DE/DX = 0.0 ! ! D30 D(14,13,17,9) 60.0 -DE/DX = 0.0 ! ! D31 D(15,13,17,1) 60.0 -DE/DX = 0.0 ! ! D32 D(15,13,17,5) -60.0 -DE/DX = 0.0 ! ! D33 D(15,13,17,9) 180.0 -DE/DX = 0.0 ! ! D34 D(16,13,17,1) 180.0 -DE/DX = 0.0 ! ! D35 D(16,13,17,5) 60.0 -DE/DX = 0.0 ! ! D36 D(16,13,17,9) -60.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-029|Freq|RB3LYP|6-31G(d,p)|C4H12N1(1+)| FIW17|02-May-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk R B3LYP/6-31G(d,p) Freq||Fiw17_Optimisation_frequency_MO||1,1|C,-0.00000 00026,-0.0000000028,1.5096382062|H,-0.8931504071,-0.5156606272,1.86285 32685|H,0.8931503988,-0.5156606305,1.8628532715|H,-0.0000000013,1.0313 212478,1.8628532726|C,-0.0000000018,-1.4233005491,-0.5032127369|H,-0.8 931504063,-1.9282017798,-0.1347815939|H,0.0000000001,-1.4125411535,-1. 593290092|H,0.8931503995,-1.9282017831,-0.1347815909|C,-1.2326144311,0 .7116502778,-0.5032127354|H,-1.2232965214,1.7375918313,-0.1347815884|H ,-1.2232965208,0.7062705826,-1.5932900906|H,-2.1164469272,0.1906099563 ,-0.1347815925|C,1.2326144355,0.7116502732,-0.5032127312|H,1.223296528 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