Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2928. 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 16-May-2019 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\dkb17\Chemistry\Year 2\Modules\2nd Year Laboratories\T erm 3\Inorganic comp lab\Project\Nitrogen tetramethyl\[N(CH3)4]+_OPT_Td.chk Default route: MaxDisk=10GB ------------------------------------------------------- # opt 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; ---------- [N(CH3)4]+ ---------- 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. 1.0088 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 1.25741 0.72596 -1.58333 H 1.25741 1.73477 -0.15667 H 2.13105 0.22156 -0.15667 C -1.2574 0.72596 -0.51333 H -1.25741 1.73477 -0.15667 H -1.25741 0.72596 -1.58333 H -2.13105 0.22156 -0.15667 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) 180.0 estimate D2E/DX2 ! ! D3 D(2,1,17,13) 60.0 estimate D2E/DX2 ! ! D4 D(3,1,17,5) 60.0 estimate D2E/DX2 ! ! D5 D(3,1,17,9) -60.0 estimate D2E/DX2 ! ! D6 D(3,1,17,13) 180.0 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) 180.0 estimate D2E/DX2 ! ! D12 D(6,5,17,13) -60.0 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) 60.0 estimate D2E/DX2 ! ! D18 D(8,5,17,13) 180.0 estimate D2E/DX2 ! ! D19 D(10,9,17,1) 180.0 estimate D2E/DX2 ! ! D20 D(10,9,17,5) 60.0 estimate D2E/DX2 ! ! D21 D(10,9,17,13) -60.0 estimate D2E/DX2 ! ! D22 D(11,9,17,1) -60.0 estimate D2E/DX2 ! ! D23 D(11,9,17,5) -180.0 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) 180.0 estimate D2E/DX2 ! ! D32 D(15,13,17,5) -60.0 estimate D2E/DX2 ! ! D33 D(15,13,17,9) 60.0 estimate D2E/DX2 ! ! D34 D(16,13,17,1) -60.0 estimate D2E/DX2 ! ! D35 D(16,13,17,5) 60.0 estimate D2E/DX2 ! ! D36 D(16,13,17,9) 180.0 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 -0.873650 -0.504402 1.896666 3 1 0 0.873650 -0.504402 1.896666 4 1 0 0.000000 1.008804 1.896666 5 6 0 0.000000 -1.451926 -0.513333 6 1 0 -0.873650 -1.956328 -0.156667 7 1 0 0.000000 -1.451926 -1.583332 8 1 0 0.873650 -1.956328 -0.156667 9 6 0 1.257405 0.725963 -0.513333 10 1 0 1.257405 0.725963 -1.583332 11 1 0 1.257405 1.734767 -0.156667 12 1 0 2.131055 0.221561 -0.156667 13 6 0 -1.257405 0.725963 -0.513333 14 1 0 -1.257405 1.734767 -0.156667 15 1 0 -1.257405 0.725963 -1.583332 16 1 0 -2.131055 0.221561 -0.156667 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069998 0.000000 3 H 1.069998 1.747300 0.000000 4 H 1.069998 1.747300 1.747300 0.000000 5 C 2.514810 2.732977 2.732977 3.444313 0.000000 6 H 2.732977 2.514810 3.062242 3.710991 1.069998 7 H 3.444313 3.710991 3.710991 4.262110 1.069998 8 H 2.732977 3.062242 2.514810 3.710991 1.069998 9 C 2.514810 3.444313 2.732977 2.732977 2.514810 10 H 3.444313 4.262110 3.710991 3.710991 2.732977 11 H 2.732977 3.710991 3.062242 2.514810 3.444313 12 H 2.732977 3.710991 2.514810 3.062242 2.732977 13 C 2.514810 2.732977 3.444313 2.732977 2.514810 14 H 2.732977 3.062242 3.710991 2.514810 3.444313 15 H 3.444313 3.710991 4.262110 3.710991 2.732977 16 H 2.732977 2.514810 3.710991 3.062242 2.732977 17 N 1.540000 2.148262 2.148262 2.148262 1.540000 6 7 8 9 10 6 H 0.000000 7 H 1.747300 0.000000 8 H 1.747300 1.747300 0.000000 9 C 3.444313 2.732977 2.732977 0.000000 10 H 3.710991 2.514810 3.062242 1.069998 0.000000 11 H 4.262110 3.710991 3.710991 1.069998 1.747300 12 H 3.710991 3.062242 2.514810 1.069998 1.747300 13 C 2.732977 2.732977 3.444313 2.514810 2.732977 14 H 3.710991 3.710991 4.262110 2.732977 3.062242 15 H 3.062242 2.514810 3.710991 2.732977 2.514810 16 H 2.514810 3.062242 3.710991 3.444313 3.710991 17 N 2.148262 2.148262 2.148262 1.540000 2.148262 11 12 13 14 15 11 H 0.000000 12 H 1.747300 0.000000 13 C 2.732977 3.444313 0.000000 14 H 2.514810 3.710991 1.069998 0.000000 15 H 3.062242 3.710991 1.069998 1.747300 0.000000 16 H 3.710991 4.262110 1.069998 1.747300 1.747300 17 N 2.148262 2.148262 1.540000 2.148262 2.148262 16 17 16 H 0.000000 17 N 2.148262 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 0.271356 1.506883 1.506883 3 1 0 1.506883 0.271356 1.506883 4 1 0 1.506883 1.506883 0.271356 5 6 0 -0.889119 -0.889119 0.889119 6 1 0 -1.506883 -0.271356 1.506883 7 1 0 -1.506883 -1.506883 0.271356 8 1 0 -0.271356 -1.506883 1.506883 9 6 0 0.889119 -0.889119 -0.889119 10 1 0 0.271356 -1.506883 -1.506883 11 1 0 1.506883 -0.271356 -1.506883 12 1 0 1.506883 -1.506883 -0.271356 13 6 0 -0.889119 0.889119 -0.889119 14 1 0 -0.271356 1.506883 -1.506883 15 1 0 -1.506883 0.271356 -1.506883 16 1 0 -1.506883 1.506883 -0.271356 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4684128 4.4684128 4.4684128 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 210.8243712578 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) = -214.175650781 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 -0.00422 -0.00422 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 0.74429 0.74429 0.74429 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 1.58955 1.58955 Alpha virt. eigenvalues -- 1.58955 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 2.22159 2.22159 2.22159 Alpha virt. eigenvalues -- 2.40682 2.40682 2.44534 2.44534 2.44534 Alpha virt. eigenvalues -- 2.50329 2.51641 2.51641 2.51641 2.70667 Alpha virt. eigenvalues -- 2.70667 2.70667 2.72968 2.72968 2.77139 Alpha virt. eigenvalues -- 2.77139 2.77139 3.01246 3.08818 3.08818 Alpha virt. eigenvalues -- 3.08818 3.25136 3.25136 3.25136 3.26951 Alpha virt. eigenvalues -- 3.26951 3.26951 3.35690 3.35690 3.92035 Alpha virt. eigenvalues -- 4.28929 4.32958 4.32958 4.32958 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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-0.00002 0.00003 21 3 H 1S -0.00001 -0.00006 0.00013 -0.00006 -0.00015 22 2S -0.00003 0.00102 0.00203 0.00102 0.00115 23 3PX 0.00003 -0.00002 0.00001 0.00009 0.00003 24 3PY 0.00002 -0.00007 -0.00010 -0.00007 -0.00001 25 3PZ 0.00003 0.00009 0.00001 -0.00002 0.00003 26 4 H 1S -0.00001 -0.00006 -0.00006 0.00013 -0.00015 27 2S -0.00003 0.00102 0.00102 0.00203 0.00115 28 3PX 0.00003 -0.00002 0.00009 0.00001 0.00003 29 3PY 0.00003 0.00009 -0.00002 0.00001 0.00003 30 3PZ 0.00002 -0.00007 -0.00007 -0.00010 -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 -0.00034 -0.00018 0.00018 0.00017 34 2PY 0.00014 -0.00018 -0.00034 0.00018 0.00017 35 2PZ -0.00014 0.00018 0.00018 -0.00034 -0.00017 36 3S -0.00019 0.00867 0.00867 -0.00867 -0.00580 37 3PX -0.00004 0.00146 -0.00004 0.00004 0.00019 38 3PY -0.00004 -0.00004 0.00146 0.00004 0.00019 39 3PZ 0.00004 0.00004 0.00004 0.00146 -0.00019 40 4XX 0.00010 0.00448 0.00440 -0.00440 -0.00463 41 4YY 0.00010 0.00440 0.00448 -0.00440 -0.00463 42 4ZZ 0.00010 0.00440 0.00440 -0.00448 -0.00463 43 4XY 0.00010 0.00008 0.00008 0.00001 -0.00001 44 4XZ -0.00010 -0.00008 0.00001 0.00008 0.00001 45 4YZ -0.00010 0.00001 -0.00008 0.00008 0.00001 46 6 H 1S -0.00001 0.00006 -0.00013 -0.00006 -0.00015 47 2S -0.00003 -0.00102 -0.00203 0.00102 0.00115 48 3PX -0.00003 -0.00002 0.00001 -0.00009 -0.00003 49 3PY -0.00002 -0.00007 -0.00010 0.00007 0.00001 50 3PZ 0.00003 -0.00009 -0.00001 -0.00002 0.00003 51 7 H 1S -0.00001 0.00006 0.00006 0.00013 -0.00015 52 2S -0.00003 -0.00102 -0.00102 0.00203 0.00115 53 3PX -0.00003 -0.00002 0.00009 -0.00001 -0.00003 54 3PY -0.00003 0.00009 -0.00002 -0.00001 -0.00003 55 3PZ 0.00002 0.00007 0.00007 -0.00010 -0.00001 56 8 H 1S -0.00001 -0.00013 0.00006 -0.00006 -0.00015 57 2S -0.00003 -0.00203 -0.00102 0.00102 0.00115 58 3PX -0.00002 -0.00010 -0.00007 0.00007 0.00001 59 3PY -0.00003 0.00001 -0.00002 -0.00009 -0.00003 60 3PZ 0.00003 -0.00001 -0.00009 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-0.00003 81 11 H 1S -0.00001 -0.00006 -0.00013 0.00006 -0.00015 82 2S -0.00003 0.00102 -0.00203 -0.00102 0.00115 83 3PX 0.00003 -0.00002 -0.00001 -0.00009 0.00003 84 3PY -0.00002 0.00007 -0.00010 -0.00007 0.00001 85 3PZ -0.00003 -0.00009 0.00001 -0.00002 -0.00003 86 12 H 1S -0.00001 -0.00006 0.00006 -0.00013 -0.00015 87 2S -0.00003 0.00102 -0.00102 -0.00203 0.00115 88 3PX 0.00003 -0.00002 -0.00009 -0.00001 0.00003 89 3PY -0.00003 -0.00009 -0.00002 0.00001 -0.00003 90 3PZ -0.00002 0.00007 -0.00007 -0.00010 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 -0.00034 0.00018 -0.00018 0.00017 94 2PY -0.00014 0.00018 -0.00034 0.00018 -0.00017 95 2PZ 0.00014 -0.00018 0.00018 -0.00034 0.00017 96 3S -0.00019 0.00867 -0.00867 0.00867 -0.00580 97 3PX -0.00004 0.00146 0.00004 -0.00004 0.00019 98 3PY 0.00004 0.00004 0.00146 0.00004 -0.00019 99 3PZ -0.00004 -0.00004 0.00004 0.00146 0.00019 100 4XX 0.00010 0.00448 -0.00440 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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 0.003393 -0.002404 -0.002404 -0.041110 0.003393 10 H 0.003393 -0.000165 0.000004 0.000004 -0.002404 0.000004 11 H -0.002404 0.000004 -0.000331 0.002703 0.003393 -0.000165 12 H -0.002404 0.000004 0.002703 -0.000331 -0.002404 0.000004 13 C -0.041110 -0.002404 0.003393 -0.002404 -0.041110 -0.002404 14 H -0.002404 -0.000331 0.000004 0.002703 0.003393 0.000004 15 H 0.003393 0.000004 -0.000165 0.000004 -0.002404 -0.000331 16 H -0.002404 0.002703 0.000004 -0.000331 -0.002404 0.002703 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 0.003393 -0.002404 -0.002404 2 H 0.000004 -0.000331 0.003393 -0.000165 0.000004 0.000004 3 H 0.000004 0.002703 -0.002404 0.000004 -0.000331 0.002703 4 H -0.000165 0.000004 -0.002404 0.000004 0.002703 -0.000331 5 C 0.392625 0.392625 -0.041110 -0.002404 0.003393 -0.002404 6 H -0.024315 -0.024315 0.003393 0.000004 -0.000165 0.000004 7 H 0.496408 -0.024315 -0.002404 0.002703 0.000004 -0.000331 8 H -0.024315 0.496408 -0.002404 -0.000331 0.000004 0.002703 9 C -0.002404 -0.002404 4.904483 0.392625 0.392625 0.392625 10 H 0.002703 -0.000331 0.392625 0.496408 -0.024315 -0.024315 11 H 0.000004 0.000004 0.392625 -0.024315 0.496408 -0.024315 12 H -0.000331 0.002703 0.392625 -0.024315 -0.024315 0.496408 13 C -0.002404 0.003393 -0.041110 -0.002404 -0.002404 0.003393 14 H 0.000004 -0.000165 -0.002404 -0.000331 0.002703 0.000004 15 H 0.002703 0.000004 -0.002404 0.002703 -0.000331 0.000004 16 H -0.000331 0.000004 0.003393 0.000004 0.000004 -0.000165 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 0.003393 -0.002404 0.240134 2 H -0.002404 -0.000331 0.000004 0.002703 -0.026901 3 H 0.003393 0.000004 -0.000165 0.000004 -0.026901 4 H -0.002404 0.002703 0.000004 -0.000331 -0.026901 5 C -0.041110 0.003393 -0.002404 -0.002404 0.240134 6 H -0.002404 0.000004 -0.000331 0.002703 -0.026901 7 H -0.002404 0.000004 0.002703 -0.000331 -0.026901 8 H 0.003393 -0.000165 0.000004 0.000004 -0.026901 9 C -0.041110 -0.002404 -0.002404 0.003393 0.240134 10 H -0.002404 -0.000331 0.002703 0.000004 -0.026901 11 H -0.002404 0.002703 -0.000331 0.000004 -0.026901 12 H 0.003393 0.000004 0.000004 -0.000165 -0.026901 13 C 4.904483 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 6.782419 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 -0.420147 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 -0.420147 Electronic spatial extent (au): = 457.7289 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= 1.9202 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -183.3038 YYYY= -183.3038 ZZZZ= -183.3038 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= 2.108243712578D+02 E-N=-9.072951551844D+02 KE= 2.121351089439D+02 Symmetry A KE= 8.629105994414D+01 Symmetry B1 KE= 4.194801633325D+01 Symmetry B2 KE= 4.194801633325D+01 Symmetry B3 KE= 4.194801633325D+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 -10.409179 15.879829 6 (A1)--O -1.176105 1.761994 7 (T2)--O -0.922459 1.415490 8 (T2)--O -0.922459 1.415490 9 (T2)--O -0.922459 1.415490 10 (A1)--O -0.814206 1.508121 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 1.016513 15 (E)--O -0.622837 1.016513 16 (T1)--O -0.584938 1.130342 17 (T1)--O -0.584938 1.130342 18 (T1)--O -0.584938 1.130342 19 (T2)--O -0.577503 1.345048 20 (T2)--O -0.577503 1.345048 21 (T2)--O -0.577503 1.345048 22 (A1)--V -0.133077 1.288910 23 (A1)--V -0.076419 1.730260 24 (T2)--V -0.065032 1.501874 25 (T2)--V -0.065032 1.501874 26 (T2)--V -0.065032 1.501874 27 (T2)--V -0.027293 1.280230 28 (T2)--V -0.027293 1.280230 29 (T2)--V -0.027293 1.280230 30 (E)--V -0.004225 0.905082 31 (E)--V -0.004225 0.905082 32 (T2)--V -0.002250 1.132384 33 (T2)--V -0.002250 1.132384 34 (T2)--V -0.002250 1.132384 35 (T1)--V 0.043906 1.057529 36 (T1)--V 0.043906 1.057529 37 (T1)--V 0.043906 1.057529 38 (T2)--V 0.283578 1.780130 39 (T2)--V 0.283578 1.780130 40 (T2)--V 0.283578 1.780130 41 (E)--V 0.291212 1.596988 42 (E)--V 0.291212 1.596988 43 (A1)--V 0.358749 2.423918 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 2.062719 51 (T1)--V 0.630644 2.062719 52 (T1)--V 0.630644 2.062719 53 (T1)--V 0.679415 2.180514 54 (T1)--V 0.679415 2.180514 55 (T1)--V 0.679415 2.180514 56 (A1)--V 0.688844 2.317915 57 (A1)--V 0.738864 2.174545 58 (T2)--V 0.744285 2.544195 59 (T2)--V 0.744285 2.544195 60 (T2)--V 0.744285 2.544195 61 (E)--V 0.752314 2.442992 62 (E)--V 0.752314 2.442992 63 (T2)--V 0.795208 2.569436 64 (T2)--V 0.795208 2.569436 65 (T2)--V 0.795208 2.569436 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 3.108809 76 (T2)--V 1.589555 3.108809 77 (T2)--V 1.589555 3.108809 78 (E)--V 1.631480 2.938006 79 (E)--V 1.631480 2.938006 80 (T2)--V 1.663128 3.347678 81 (T2)--V 1.663128 3.347678 82 (T2)--V 1.663128 3.347678 83 (T1)--V 1.840981 2.877876 84 (T1)--V 1.840981 2.877876 85 (T1)--V 1.840981 2.877876 86 (A2)--V 1.848209 2.850828 87 (T2)--V 1.895370 3.233696 88 (T2)--V 1.895370 3.233696 89 (T2)--V 1.895370 3.233696 90 (A1)--V 1.897649 3.598900 91 (E)--V 1.944511 3.157400 92 (E)--V 1.944511 3.157400 93 (T1)--V 1.950618 3.282770 94 (T1)--V 1.950618 3.282770 95 (T1)--V 1.950618 3.282770 96 (T2)--V 2.124264 3.481384 97 (T2)--V 2.124264 3.481384 98 (T2)--V 2.124264 3.481384 99 (T1)--V 2.221585 3.343100 100 (T1)--V 2.221585 3.343100 101 (T1)--V 2.221585 3.343100 102 (E)--V 2.406820 3.704504 103 (E)--V 2.406820 3.704504 104 (T2)--V 2.445338 3.717564 105 (T2)--V 2.445338 3.717564 106 (T2)--V 2.445338 3.717564 107 (A1)--V 2.503289 3.605783 108 (T2)--V 2.516407 3.743874 109 (T2)--V 2.516407 3.743874 110 (T2)--V 2.516407 3.743874 111 (T1)--V 2.706666 3.837885 112 (T1)--V 2.706666 3.837885 113 (T1)--V 2.706666 3.837885 114 (E)--V 2.729681 4.005892 115 (E)--V 2.729681 4.005892 116 (T2)--V 2.771389 4.166923 117 (T2)--V 2.771389 4.166923 118 (T2)--V 2.771389 4.166923 119 (A1)--V 3.012455 5.017152 120 (T2)--V 3.088182 5.030571 121 (T2)--V 3.088182 5.030571 122 (T2)--V 3.088182 5.030571 123 (T1)--V 3.251357 5.170977 124 (T1)--V 3.251357 5.170977 125 (T1)--V 3.251357 5.170977 126 (T2)--V 3.269509 5.195352 127 (T2)--V 3.269509 5.195352 128 (T2)--V 3.269509 5.195352 129 (E)--V 3.356902 5.252346 130 (E)--V 3.356902 5.252346 131 (A1)--V 3.920355 10.405362 132 (A1)--V 4.289292 10.110367 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= 2.121351089439D+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: [N(CH3)4]+ 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) 1.11101 -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 2.37285 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 2.37285 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 2.37285 31 C 5 S Cor( 1S) 1.99943 -10.28591 32 C 5 S Val( 2S) 1.11101 -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 2.37285 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 2.37285 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 2.37285 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) 1.11101 -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 2.37285 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 2.37285 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 2.37285 91 C 13 S Cor( 1S) 1.99943 -10.28591 92 C 13 S Val( 2S) 1.11101 -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) 0.00012 2.37285 109 H 14 py Ryd( 2p) 0.00019 2.40115 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) 0.00012 2.37285 115 H 15 pz Ryd( 2p) 0.00019 2.40115 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) 0.00019 2.40115 119 H 16 py Ryd( 2p) 0.00019 2.40115 120 H 16 pz Ryd( 2p) 0.00012 2.37285 121 N 17 S Cor( 1S) 1.99955 -14.49162 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 -0.46888 1.99943 4.45637 0.01308 6.46888 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 -0.46888 1.99943 4.45637 0.01308 6.46888 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 -0.46888 1.99943 4.45637 0.01308 6.46888 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 -0.46888 1.99943 4.45637 0.01308 6.46888 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 0.5177 -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 14 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0004 -0.0100 -0.0145 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 0.5177 -0.0219 0.4819 0.0067 -0.0140 -0.0110 -0.0140 0.0023 0.0013 ( 36.77%) 0.6064* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0004 -0.0145 -0.0100 -0.0145 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 0.4819 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 16 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0004 -0.0145 0.0145 0.0100 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 0.5925 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 0.5925 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 0.5925 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 0.5925 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 0.0118 0.0264 -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 -0.0118 -0.0264 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 -0.0264 0.0264 0.0118 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 -0.5177 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 14 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0004 0.0100 0.0145 -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 -0.5177 0.0219 -0.4819 -0.0067 0.0140 0.0110 0.0140 -0.0023 -0.0013 ( 63.23%) -0.7952* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0004 0.0145 0.0100 0.0145 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 -0.4819 -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 16 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0004 0.0145 -0.0145 -0.0100 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 /131. BD*( 1) C 9 - N 17 2.28 0.76 0.037 2. BD ( 1) C 1 - H 3 /135. BD*( 1) C 13 - 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 0.88 1.56 0.033 4. BD ( 1) C 1 - N 17 / 88. RY*( 1) C 13 0.85 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 /128. BD*( 1) C 9 - H 10 0.97 1.20 0.031 4. BD ( 1) C 1 - N 17 /133. BD*( 1) C 13 - H 15 0.97 1.20 0.031 5. BD ( 1) C 5 - H 6 /131. BD*( 1) C 9 - 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 /135. BD*( 1) C 13 - 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 0.85 1.56 0.033 8. BD ( 1) C 5 - N 17 / 88. RY*( 1) C 13 0.88 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 /129. BD*( 1) C 9 - H 11 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 /123. BD*( 1) C 1 - N 17 2.28 0.76 0.037 10. BD ( 1) C 9 - H 11 /127. BD*( 1) C 5 - 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 0.88 1.56 0.033 12. BD ( 1) C 9 - N 17 / 44. RY*( 1) C 5 0.85 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 /120. BD*( 1) C 1 - H 2 0.97 1.20 0.031 12. BD ( 1) C 9 - N 17 /124. BD*( 1) C 5 - H 6 0.97 1.20 0.031 12. BD ( 1) C 9 - N 17 /134. BD*( 1) C 13 - H 16 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 /123. BD*( 1) C 1 - N 17 2.28 0.76 0.037 15. BD ( 1) C 13 - H 16 /131. BD*( 1) C 9 - N 17 2.28 0.76 0.037 16. BD ( 1) C 13 - N 17 / 22. RY*( 1) C 1 0.85 1.56 0.033 16. BD ( 1) C 13 - N 17 / 44. RY*( 1) C 5 0.88 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 /121. BD*( 1) C 1 - H 3 0.97 1.20 0.031 16. BD ( 1) C 13 - N 17 /126. BD*( 1) C 5 - H 8 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 131(v) 2. BD ( 1) C 1 - H 3 1.99177 -0.71655 135(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),128(v),133(v) 66(v),88(v) 5. BD ( 1) C 5 - H 6 1.99177 -0.71655 131(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 135(v) 8. BD ( 1) C 5 - N 17 1.98684 -0.88453 23(v),122(v),129(v),132(v) 88(v),66(v) 9. BD ( 1) C 9 - H 10 1.99177 -0.71655 123(v) 10. BD ( 1) C 9 - H 11 1.99177 -0.71655 127(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),120(v),124(v),134(v) 22(v),44(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 123(v) 15. BD ( 1) C 13 - H 16 1.99177 -0.71655 131(v) 16. BD ( 1) C 13 - N 17 1.98684 -0.88453 67(v),121(v),126(v),130(v) 44(v),22(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 2.17761 35. RY*( 4) H 2 0.00000 2.81257 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 2.17761 39. RY*( 4) H 3 0.00000 2.81257 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 2.17761 43. RY*( 4) H 4 0.00000 2.81257 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 2.17761 57. RY*( 4) H 6 0.00000 2.81257 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 2.17761 61. RY*( 4) H 7 0.00000 2.81257 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 2.17761 65. RY*( 4) H 8 0.00000 2.81257 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 2.17761 79. RY*( 4) H 10 0.00000 2.81257 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 2.17761 83. RY*( 4) H 11 0.00000 2.81257 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 2.17761 87. RY*( 4) H 12 0.00000 2.81257 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 2.17761 101. RY*( 4) H 14 0.00000 2.81257 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 2.17761 105. RY*( 4) H 15 0.00000 2.81257 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 2.17761 109. RY*( 4) H 16 0.00000 2.81257 110. RY*( 1) N 17 0.00061 1.55689 111. RY*( 2) N 17 0.00062 1.90653 112. RY*( 3) N 17 0.00062 1.90653 113. RY*( 4) N 17 0.00062 1.90653 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 0.98322 117. RY*( 8) N 17 0.00017 0.98322 118. RY*( 9) N 17 0.00017 0.98322 119. RY*( 10) N 17 0.00000 3.79762 120. BD*( 1) C 1 - H 2 0.00404 0.31170 121. BD*( 1) C 1 - H 3 0.00404 0.31170 122. BD*( 1) C 1 - H 4 0.00404 0.31170 123. BD*( 1) C 1 - N 17 0.01627 0.03854 124. BD*( 1) C 5 - H 6 0.00404 0.31170 125. BD*( 1) C 5 - H 7 0.00404 0.31170 126. BD*( 1) C 5 - H 8 0.00404 0.31170 127. BD*( 1) C 5 - N 17 0.01627 0.03854 128. BD*( 1) C 9 - H 10 0.00404 0.31170 129. BD*( 1) C 9 - H 11 0.00404 0.31170 130. BD*( 1) C 9 - H 12 0.00404 0.31170 131. BD*( 1) C 9 - N 17 0.01627 0.03854 132. BD*( 1) C 13 - H 14 0.00404 0.31170 133. BD*( 1) C 13 - H 15 0.00404 0.31170 134. BD*( 1) C 13 - H 16 0.00404 0.31170 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 -0.022737378 2 1 -0.012698941 -0.007331737 0.001759846 3 1 0.012698941 -0.007331737 0.001759846 4 1 0.000000000 0.014663475 0.001759846 5 6 0.000000000 0.021437005 0.007579126 6 1 -0.012698941 -0.004103111 0.006325813 7 1 0.000000000 0.003228626 -0.014411472 8 1 0.012698941 -0.004103111 0.006325813 9 6 -0.018564991 -0.010718503 0.007579126 10 1 -0.002796072 -0.001614313 -0.014411472 11 1 -0.002796072 0.013049162 0.006325813 12 1 0.009902869 -0.008946050 0.006325813 13 6 0.018564991 -0.010718503 0.007579126 14 1 0.002796072 0.013049162 0.006325813 15 1 0.002796072 -0.001614313 -0.014411472 16 1 -0.009902869 -0.008946050 0.006325813 17 7 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.022737378 RMS 0.009584841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017457840 RMS 0.006955523 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=-1.20712222D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03874025 RMS(Int)= 0.00033528 Iteration 2 RMS(Cart)= 0.00044774 RMS(Int)= 0.00010706 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00010706 ClnCor: largest displacement from symmetrization is 1.50D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02200 0.01441 0.00000 0.03749 0.03749 2.05950 R2 2.02200 0.01441 0.00000 0.03749 0.03749 2.05950 R3 2.02200 0.01441 0.00000 0.03749 0.03749 2.05950 R4 2.91018 -0.01746 0.00000 -0.05873 -0.05873 2.85145 R5 2.02200 0.01441 0.00000 0.03749 0.03749 2.05950 R6 2.02200 0.01441 0.00000 0.03749 0.03749 2.05950 R7 2.02200 0.01441 0.00000 0.03749 0.03749 2.05950 R8 2.91018 -0.01746 0.00000 -0.05873 -0.05873 2.85145 R9 2.02200 0.01441 0.00000 0.03749 0.03749 2.05950 R10 2.02200 0.01441 0.00000 0.03749 0.03749 2.05950 R11 2.02200 0.01441 0.00000 0.03749 0.03749 2.05950 R12 2.91018 -0.01746 0.00000 -0.05873 -0.05873 2.85145 R13 2.02200 0.01441 0.00000 0.03749 0.03749 2.05950 R14 2.02200 0.01441 0.00000 0.03749 0.03749 2.05950 R15 2.02200 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 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D5 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D10 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D15 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D16 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D17 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D21 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D22 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D25 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D26 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D33 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D34 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D35 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.017458 0.000450 NO RMS Force 0.006956 0.000300 NO Maximum Displacement 0.094835 0.001800 NO RMS Displacement 0.039108 0.001200 NO Predicted change in Energy=-6.272723D-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 0.700871 -1.592613 11 1 0 1.213944 1.735153 -0.129917 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 -1.213944 0.700871 -1.592613 16 1 0 -2.109659 0.183730 -0.129917 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 3.667867 1.089839 7 H 3.403586 3.667867 3.667867 4.219318 1.089839 8 H 2.677725 3.017261 2.427888 3.667867 1.089839 9 C 2.464059 3.403586 2.677725 2.677725 2.464059 10 H 3.403586 4.219318 3.667867 3.667867 2.677725 11 H 2.677725 3.667867 3.017261 2.427888 3.403586 12 H 2.677725 3.667867 2.427888 3.017261 2.677725 13 C 2.464059 2.677725 3.403586 2.677725 2.464059 14 H 2.677725 3.017261 3.667867 2.427888 3.403586 15 H 3.403586 3.667867 4.219318 3.667867 2.677725 16 H 2.677725 2.427888 3.667867 3.017261 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 3.403586 2.677725 2.677725 0.000000 10 H 3.667867 2.427888 3.017261 1.089839 0.000000 11 H 4.219318 3.667867 3.667867 1.089839 1.791430 12 H 3.667867 3.017261 2.427888 1.089839 1.791430 13 C 2.677725 2.677725 3.403586 2.464059 2.677725 14 H 3.667867 3.667867 4.219318 2.677725 3.017261 15 H 3.017261 2.427888 3.667867 2.677725 2.427888 16 H 2.427888 3.017261 3.667867 3.403586 3.667867 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 2.427888 3.667867 1.089839 0.000000 15 H 3.017261 3.667867 1.089839 1.791430 0.000000 16 H 3.667867 4.219318 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 -0.225022 1.491754 -1.491754 15 1 0 -1.491754 0.225022 -1.491754 16 1 0 -1.491754 1.491754 -0.225022 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 213.3482903108 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\dkb17\Chemistry\Year 2\Modules\2nd Year Laboratories\Term 3\Inorganic comp lab\Project\Nitrogen tetramethyl\[N(CH3)4]+_OPT_Td.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 -0.002575738 2 1 0.000376911 0.000217610 0.001433366 3 1 -0.000376911 0.000217610 0.001433366 4 1 0.000000000 -0.000435219 0.001433366 5 6 0.000000000 0.002428429 0.000858579 6 1 0.000376911 -0.001278854 -0.000682953 7 1 0.000000000 -0.001496464 -0.000067460 8 1 -0.000376911 -0.001278854 -0.000682953 9 6 -0.002103081 -0.001214214 0.000858579 10 1 0.001295975 0.000748232 -0.000067460 11 1 0.001295975 0.000313012 -0.000682953 12 1 0.000919064 0.000965841 -0.000682953 13 6 0.002103081 -0.001214214 0.000858579 14 1 -0.001295975 0.000313012 -0.000682953 15 1 -0.001295975 0.000748232 -0.000067460 16 1 -0.000919064 0.000965841 -0.000682953 17 7 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002575738 RMS 0.001023883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001724360 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 5.9472D-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=-2.54284494D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.08328. Iteration 1 RMS(Cart)= 0.00827299 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 1.51D-08 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 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D5 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D10 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D15 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D16 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D17 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D20 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D21 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D22 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D25 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D26 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D33 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D34 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D35 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001724 0.000450 NO RMS Force 0.000933 0.000300 NO Maximum Displacement 0.021360 0.001800 NO RMS Displacement 0.008280 0.001200 NO Predicted change in Energy=-1.737667D-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 0.706522 -1.594017 11 1 0 1.223733 1.738361 -0.134777 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 -1.223733 0.706522 -1.594017 16 1 0 -2.117331 0.190603 -0.134777 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 2.447466 3.030538 3.682154 1.090407 7 H 3.411436 3.682154 3.682154 4.234662 1.090407 8 H 2.688501 3.030538 2.447466 3.682154 1.090407 9 C 2.467472 3.411436 2.688501 2.688501 2.467472 10 H 3.411436 4.234662 3.682154 3.682154 2.688501 11 H 2.688501 3.682154 3.030538 2.447466 3.411436 12 H 2.688501 3.682154 2.447466 3.030538 2.688501 13 C 2.467472 2.688501 3.411436 2.688501 2.467472 14 H 2.688501 3.030538 3.682154 2.447466 3.411436 15 H 3.411436 3.682154 4.234662 3.682154 2.688501 16 H 2.688501 2.447466 3.682154 3.030538 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 3.411436 2.688501 2.688501 0.000000 10 H 3.682154 2.447466 3.030538 1.090407 0.000000 11 H 4.234662 3.682154 3.682154 1.090407 1.787197 12 H 3.682154 3.030538 2.447466 1.090407 1.787197 13 C 2.688501 2.688501 3.411436 2.467472 2.688501 14 H 3.682154 3.682154 4.234662 2.688501 3.030538 15 H 3.030538 2.447466 3.682154 2.688501 2.447466 16 H 2.447466 3.030538 3.682154 3.411436 3.682154 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 2.447466 3.682154 1.090407 0.000000 15 H 3.030538 3.682154 1.090407 1.787197 0.000000 16 H 3.682154 4.234662 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 -0.233440 1.497179 -1.497179 15 1 0 -1.497179 0.233440 -1.497179 16 1 0 -1.497179 1.497179 -0.233440 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6091988 4.6091988 4.6091988 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 212.9227394646 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\dkb17\Chemistry\Year 2\Modules\2nd Year Laboratories\Term 3\Inorganic comp lab\Project\Nitrogen tetramethyl\[N(CH3)4]+_OPT_Td.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 -0.000732885 2 1 0.000200064 0.000115507 -0.000011908 3 1 -0.000200064 0.000115507 -0.000011908 4 1 0.000000000 -0.000231014 -0.000011908 5 6 0.000000000 0.000690971 0.000244295 6 1 0.000200064 0.000049729 -0.000104932 7 1 0.000000000 -0.000065778 0.000221771 8 1 -0.000200064 0.000049729 -0.000104932 9 6 -0.000598398 -0.000345485 0.000244295 10 1 0.000056965 0.000032889 0.000221771 11 1 0.000056965 -0.000198125 -0.000104932 12 1 -0.000143099 0.000148396 -0.000104932 13 6 0.000598398 -0.000345485 0.000244295 14 1 -0.000056965 -0.000198125 -0.000104932 15 1 -0.000056965 0.000032889 0.000221771 16 1 0.000143099 0.000148396 -0.000104932 17 7 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000732885 RMS 0.000233918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000768609 RMS 0.000193230 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=-5.57564231D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.99531 0.00469 Iteration 1 RMS(Cart)= 0.00085818 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000005 ClnCor: largest displacement from symmetrization is 1.10D-08 for atom 3. 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D5 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D10 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D15 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D16 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D17 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D18 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D21 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D22 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D25 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D26 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D33 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D34 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D35 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.000859 0.001200 YES Predicted change in Energy=-5.255439D-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 0.706271 -1.593290 11 1 0 1.223297 1.737592 -0.134782 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 -1.223297 0.706271 -1.593290 16 1 0 -2.116447 0.190610 -0.134782 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 3.409316 2.686968 2.686968 2.465229 10 H 3.409316 4.232894 3.680630 3.680630 2.686968 11 H 2.686968 3.680630 3.029305 2.446593 3.409316 12 H 2.686968 3.680630 2.446593 3.029305 2.686968 13 C 2.465229 2.686968 3.409316 2.686968 2.465229 14 H 2.686968 3.029305 3.680630 2.446593 3.409316 15 H 3.409316 3.680630 4.232894 3.680630 2.686968 16 H 2.686968 2.446593 3.680630 3.029305 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 3.409316 2.686968 2.686968 0.000000 10 H 3.680630 2.446593 3.029305 1.090130 0.000000 11 H 4.232894 3.680630 3.680630 1.090130 1.786301 12 H 3.680630 3.029305 2.446593 1.090130 1.786301 13 C 2.686968 2.686968 3.409316 2.465229 2.686968 14 H 3.680630 3.680630 4.232894 2.686968 3.029305 15 H 3.029305 2.446593 3.680630 2.686968 2.446593 16 H 2.446593 3.029305 3.680630 3.409316 3.680630 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 2.446593 3.680630 1.090130 0.000000 15 H 3.029305 3.680630 1.090130 1.786301 0.000000 16 H 3.680630 4.232894 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 -0.233449 1.496554 -1.496554 15 1 0 -1.496554 0.233449 -1.496554 16 1 0 -1.496554 1.496554 -0.233449 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6160572 4.6160572 4.6160572 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 213.0643143518 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\dkb17\Chemistry\Year 2\Modules\2nd Year Laboratories\Term 3\Inorganic comp lab\Project\Nitrogen tetramethyl\[N(CH3)4]+_OPT_Td.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 -0.000074760 2 1 0.000017481 0.000010093 0.000000512 3 1 -0.000017481 0.000010093 0.000000512 4 1 0.000000000 -0.000020186 0.000000512 5 6 0.000000000 0.000070485 0.000024920 6 1 0.000017481 0.000002882 -0.000009686 7 1 0.000000000 -0.000007211 0.000018861 8 1 -0.000017481 0.000002882 -0.000009686 9 6 -0.000061041 -0.000035242 0.000024920 10 1 0.000006245 0.000003605 0.000018861 11 1 0.000006245 -0.000016580 -0.000009686 12 1 -0.000011236 0.000013698 -0.000009686 13 6 0.000061041 -0.000035242 0.000024920 14 1 -0.000006245 -0.000016580 -0.000009686 15 1 -0.000006245 0.000003605 0.000018861 16 1 0.000011236 0.000013698 -0.000009686 17 7 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074760 RMS 0.000023115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000073225 RMS 0.000018156 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 1.9559D-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 0.36994 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=-5.23912604D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.10580 -0.10506 -0.00074 Iteration 1 RMS(Cart)= 0.00008772 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 2.15D-08 for atom 7. 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D5 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D10 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D15 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D16 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D17 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D21 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D22 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D23 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D24 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D25 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D26 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 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 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D32 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D33 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D34 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D35 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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=-5.328712D-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) 180.0 -DE/DX = 0.0 ! ! D3 D(2,1,17,13) 60.0 -DE/DX = 0.0 ! ! D4 D(3,1,17,5) 60.0 -DE/DX = 0.0 ! ! D5 D(3,1,17,9) -60.0 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) 180.0 -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) 180.0 -DE/DX = 0.0 ! ! D12 D(6,5,17,13) -60.0 -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) 60.0 -DE/DX = 0.0 ! ! D18 D(8,5,17,13) 180.0 -DE/DX = 0.0 ! ! D19 D(10,9,17,1) 180.0 -DE/DX = 0.0 ! ! D20 D(10,9,17,5) 60.0 -DE/DX = 0.0 ! ! D21 D(10,9,17,13) -60.0 -DE/DX = 0.0 ! ! D22 D(11,9,17,1) -60.0 -DE/DX = 0.0 ! ! D23 D(11,9,17,5) -180.0 -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) -180.0 -DE/DX = 0.0 ! ! D32 D(15,13,17,5) -60.0 -DE/DX = 0.0 ! ! D33 D(15,13,17,9) 60.0 -DE/DX = 0.0 ! ! D34 D(16,13,17,1) -60.0 -DE/DX = 0.0 ! ! D35 D(16,13,17,5) 60.0 -DE/DX = 0.0 ! ! D36 D(16,13,17,9) 180.0 -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 0.706271 -1.593290 11 1 0 1.223297 1.737592 -0.134782 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 -1.223297 0.706271 -1.593290 16 1 0 -2.116447 0.190610 -0.134782 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 3.409316 2.686968 2.686968 2.465229 10 H 3.409316 4.232894 3.680630 3.680630 2.686968 11 H 2.686968 3.680630 3.029305 2.446593 3.409316 12 H 2.686968 3.680630 2.446593 3.029305 2.686968 13 C 2.465229 2.686968 3.409316 2.686968 2.465229 14 H 2.686968 3.029305 3.680630 2.446593 3.409316 15 H 3.409316 3.680630 4.232894 3.680630 2.686968 16 H 2.686968 2.446593 3.680630 3.029305 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 3.409316 2.686968 2.686968 0.000000 10 H 3.680630 2.446593 3.029305 1.090130 0.000000 11 H 4.232894 3.680630 3.680630 1.090130 1.786301 12 H 3.680630 3.029305 2.446593 1.090130 1.786301 13 C 2.686968 2.686968 3.409316 2.465229 2.686968 14 H 3.680630 3.680630 4.232894 2.686968 3.029305 15 H 3.029305 2.446593 3.680630 2.686968 2.446593 16 H 2.446593 3.029305 3.680630 3.409316 3.680630 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 2.446593 3.680630 1.090130 0.000000 15 H 3.029305 3.680630 1.090130 1.786301 0.000000 16 H 3.680630 4.232894 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 -0.233449 1.496554 -1.496554 15 1 0 -1.496554 0.233449 -1.496554 16 1 0 -1.496554 1.496554 -0.233449 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6160572 4.6160572 4.6160572 ********************************************************************** 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 -0.00037 -0.00021 -0.00021 -0.00021 4 2PY -0.00016 -0.00021 -0.00037 -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 0.00159 0.00002 0.00002 -0.00018 8 3PY 0.00004 0.00002 0.00159 0.00002 -0.00018 9 3PZ 0.00004 0.00002 0.00002 0.00159 -0.00018 10 4XX 0.00010 -0.00445 -0.00436 -0.00436 -0.00457 11 4YY 0.00010 -0.00436 -0.00445 -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 -0.00008 0.00003 -0.00008 0.00001 15 4YZ 0.00010 0.00003 -0.00008 -0.00008 0.00001 16 2 H 1S -0.00002 0.00014 -0.00006 -0.00006 -0.00015 17 2S -0.00004 0.00196 0.00096 0.00096 0.00108 18 3PX 0.00002 -0.00011 -0.00008 -0.00008 -0.00003 19 3PY 0.00004 0.00002 -0.00002 0.00009 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 -0.00002 0.00002 0.00009 0.00004 24 3PY 0.00002 -0.00008 -0.00011 -0.00008 -0.00003 25 3PZ 0.00004 0.00009 0.00002 -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 -0.00002 0.00009 0.00002 0.00004 29 3PY 0.00004 0.00009 -0.00002 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 -0.00037 -0.00021 0.00021 0.00021 34 2PY 0.00016 -0.00021 -0.00037 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 0.00159 0.00002 -0.00002 0.00018 38 3PY -0.00004 0.00002 0.00159 -0.00002 0.00018 39 3PZ 0.00004 -0.00002 -0.00002 0.00159 -0.00018 40 4XX 0.00010 0.00445 0.00436 -0.00436 -0.00457 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4XZ 0.00041 0.00001 0.00027 0.00001 0.00000 135 4YZ 0.00041 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 -0.00084 -0.00084 0.00165 0.00165 0.00142 107 2S -0.00048 -0.00048 0.00030 0.00030 0.00027 108 3PX -0.00003 -0.00003 0.00001 0.00001 -0.00004 109 3PY 0.00000 -0.00004 0.00001 -0.00002 0.00001 110 3PZ -0.00004 0.00000 -0.00002 0.00001 0.00001 111 15 H 1S -0.00027 -0.00084 0.00165 0.00142 0.00165 112 2S -0.00003 -0.00048 0.00030 0.00027 0.00030 113 3PX -0.00002 -0.00004 0.00001 0.00001 -0.00002 114 3PY 0.00000 -0.00003 0.00001 -0.00004 0.00001 115 3PZ -0.00002 0.00000 -0.00002 0.00001 0.00001 116 16 H 1S -0.00084 -0.00027 0.00142 0.00165 0.00165 117 2S -0.00048 -0.00003 0.00027 0.00030 0.00030 118 3PX -0.00004 -0.00002 0.00001 0.00001 -0.00002 119 3PY 0.00000 -0.00002 0.00001 -0.00002 0.00001 120 3PZ 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0.00004 0.00004 0.00000 112 2S -0.00527 -0.01263 0.00008 0.00009 0.00000 113 3PX 0.00004 0.00009 0.00000 0.00000 0.00000 114 3PY 0.00004 0.00008 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 H 1S -0.00040 -0.00527 0.00004 0.00000 0.00004 117 2S -0.00527 -0.01263 0.00008 0.00000 0.00009 118 3PX 0.00004 0.00009 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00004 0.00008 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 0.00000 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 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 0.00021 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 116 16 H 1S -0.00040 -0.00527 0.00000 0.00004 0.00004 117 2S -0.00527 -0.01263 0.00000 0.00008 0.00009 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00004 0.00009 0.00000 0.00000 0.00000 120 3PZ 0.00004 0.00008 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 116 117 118 119 120 116 16 H 1S 0.21393 117 2S 0.09194 0.10131 118 3PX 0.00000 0.00000 0.00026 119 3PY 0.00000 0.00000 0.00000 0.00026 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00021 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 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 0.00345 109 3PY 0.00421 110 3PZ 0.00421 111 15 H 1S 0.52576 112 2S 0.28069 113 3PX 0.00421 114 3PY 0.00345 115 3PZ 0.00421 116 16 H 1S 0.52576 117 2S 0.28069 118 3PX 0.00421 119 3PY 0.00421 120 3PZ 0.00345 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 0.003857 -0.002983 -0.002983 -0.045866 0.003857 10 H 0.003857 -0.000192 0.000010 0.000010 -0.002983 0.000010 11 H -0.002983 0.000010 -0.000388 0.003150 0.003857 -0.000192 12 H -0.002983 0.000010 0.003150 -0.000388 -0.002983 0.000010 13 C -0.045866 -0.002983 0.003857 -0.002983 -0.045866 -0.002983 14 H -0.002983 -0.000388 0.000010 0.003150 0.003857 0.000010 15 H 0.003857 0.000010 -0.000192 0.000010 -0.002983 -0.000388 16 H -0.002983 0.003150 0.000010 -0.000388 -0.002983 0.003150 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 0.003857 -0.002983 -0.002983 2 H 0.000010 -0.000388 0.003857 -0.000192 0.000010 0.000010 3 H 0.000010 0.003150 -0.002983 0.000010 -0.000388 0.003150 4 H -0.000192 0.000010 -0.002983 0.000010 0.003150 -0.000388 5 C 0.390114 0.390114 -0.045866 -0.002983 0.003857 -0.002983 6 H -0.023048 -0.023048 0.003857 0.000010 -0.000192 0.000010 7 H 0.499847 -0.023048 -0.002983 0.003150 0.000010 -0.000388 8 H -0.023048 0.499847 -0.002983 -0.000388 0.000010 0.003150 9 C -0.002983 -0.002983 4.928605 0.390114 0.390114 0.390114 10 H 0.003150 -0.000388 0.390114 0.499847 -0.023048 -0.023048 11 H 0.000010 0.000010 0.390114 -0.023048 0.499847 -0.023048 12 H -0.000388 0.003150 0.390114 -0.023048 -0.023048 0.499847 13 C -0.002983 0.003857 -0.045866 -0.002983 -0.002983 0.003857 14 H 0.000010 -0.000192 -0.002983 -0.000388 0.003150 0.000010 15 H 0.003150 0.000010 -0.002983 0.003150 -0.000388 0.000010 16 H -0.000388 0.000010 0.003857 0.000010 0.000010 -0.000192 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 0.003857 -0.002983 0.240673 2 H -0.002983 -0.000388 0.000010 0.003150 -0.028810 3 H 0.003857 0.000010 -0.000192 0.000010 -0.028810 4 H -0.002983 0.003150 0.000010 -0.000388 -0.028810 5 C -0.045866 0.003857 -0.002983 -0.002983 0.240673 6 H -0.002983 0.000010 -0.000388 0.003150 -0.028810 7 H -0.002983 0.000010 0.003150 -0.000388 -0.028810 8 H 0.003857 -0.000192 0.000010 0.000010 -0.028810 9 C -0.045866 -0.002983 -0.002983 0.003857 0.240673 10 H -0.002983 -0.000388 0.003150 0.000010 -0.028810 11 H -0.002983 0.003150 -0.000388 0.000010 -0.028810 12 H 0.003857 0.000010 0.000010 -0.000192 -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): = 447.2312 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= 2.130643143518D+02 E-N=-9.115890071047D+02 KE= 2.120104430982D+02 Symmetry A KE= 8.621752264487D+01 Symmetry B1 KE= 4.193097348444D+01 Symmetry B2 KE= 4.193097348444D+01 Symmetry B3 KE= 4.193097348444D+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= 2.120104430982D+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: [N(CH3)4]+ 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) 0.00012 2.35329 109 H 14 py Ryd( 2p) 0.00019 2.37473 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) 0.00012 2.35329 115 H 15 pz Ryd( 2p) 0.00019 2.37473 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) 0.00019 2.37473 119 H 16 py Ryd( 2p) 0.00019 2.37473 120 H 16 pz Ryd( 2p) 0.00012 2.35329 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 0.5152 -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 14 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0101 -0.0146 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 0.5152 -0.0245 0.4844 0.0069 -0.0141 -0.0104 -0.0141 0.0035 0.0020 ( 36.53%) 0.6044* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 -0.0101 -0.0146 15. (1.99119) 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 0.4844 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 16 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 0.0146 0.0101 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 0.0199 0.0295 -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 -0.0199 -0.0295 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 -0.0295 0.0295 0.0199 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 -0.5152 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 14 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0101 0.0146 -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 -0.5152 0.0245 -0.4844 -0.0069 0.0141 0.0104 0.0141 -0.0035 -0.0020 ( 63.47%) -0.7967* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 0.0101 0.0146 134. (0.00458) 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 -0.4844 -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 16 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 -0.0146 -0.0101 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 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 2. BD ( 1) C 1 - H 3 /135. BD*( 1) C 13 - 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 0.98 1.60 0.035 4. BD ( 1) C 1 - N 17 / 88. RY*( 1) C 13 0.94 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 /128. BD*( 1) C 9 - H 10 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 /133. BD*( 1) C 13 - H 15 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 /131. BD*( 1) C 9 - 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 /135. BD*( 1) C 13 - 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 0.94 1.60 0.035 8. BD ( 1) C 5 - N 17 / 88. RY*( 1) C 13 0.98 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 /129. BD*( 1) C 9 - H 11 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 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 10. BD ( 1) C 9 - H 11 /127. BD*( 1) C 5 - 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 0.98 1.60 0.035 12. BD ( 1) C 9 - N 17 / 44. RY*( 1) C 5 0.94 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 /120. BD*( 1) C 1 - H 2 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 /124. BD*( 1) C 5 - H 6 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 /134. BD*( 1) C 13 - H 16 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 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 15. BD ( 1) C 13 - H 16 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 16. BD ( 1) C 13 - N 17 / 22. RY*( 1) C 1 0.94 1.60 0.035 16. BD ( 1) C 13 - N 17 / 44. RY*( 1) C 5 0.98 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 /121. BD*( 1) C 1 - H 3 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 /126. BD*( 1) C 5 - H 8 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 131(v) 2. BD ( 1) C 1 - H 3 1.99119 -0.71140 135(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),128(v),133(v) 66(v),88(v),127(g),131(g) 135(g) 5. BD ( 1) C 5 - H 6 1.99119 -0.71140 131(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 135(v) 8. BD ( 1) C 5 - N 17 1.98454 -0.90676 23(v),122(v),129(v),132(v) 88(v),66(v),123(g),131(g) 135(g) 9. BD ( 1) C 9 - H 10 1.99119 -0.71140 123(v) 10. BD ( 1) C 9 - H 11 1.99119 -0.71140 127(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),120(v),124(v),134(v) 22(v),44(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 123(v) 15. BD ( 1) C 13 - H 16 1.99119 -0.71140 131(v) 16. BD ( 1) C 13 - N 17 1.98454 -0.90676 67(v),121(v),126(v),130(v) 44(v),22(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-135-020|FOpt|RB3LYP|6-31G(d,p)|C4H12N1(1+)| DKB17|16-May-2019|0||# opt b3lyp/6-31g(d,p) pop=(nbo,full) geom=connec tivity||[N(CH3)4]+||1,1|C,0.,0.0000000058,1.5096382189|H,-0.8931504098 ,-0.5156606216,1.8628532789|H,0.8931504089,-0.5156606232,1.8628532789| H,0.0000000009,1.0313212654,1.8628532742|C,-0.0000000012,-1.4233005627 ,-0.5032127353|H,-0.893150411,-1.9282017879,-0.1347815829|H,-0.0000000 012,-1.4125411639,-1.5932900954|H,0.8931504077,-1.9282017895,-0.134781 5829|C,1.2326144448,0.7116502797,-0.5032127418|H,1.2232965292,0.706270 5753,-1.5932901019|H,1.2232965301,1.7375918383,-0.1347815941|H,2.11644 69381,0.1906099498,-0.1347815894|C,-1.2326144436,0.7116502818,-0.50321 27418|H,-1.2232965271,1.7375918404,-0.1347815941|H,-1.223296528,0.7062 705774,-1.5932901019|H,-2.1164469378,0.1906099534,-0.1347815894|N,0.,0 .0000000012,0.||Version=EM64W-G09RevD.01|State=1-A1|HF=-214.1813269|RM SD=4.631e-009|RMSF=2.311e-005|Dipole=0.,0.,0.|Quadrupole=0.,0.,0.,0.,0 .,0.|PG=TD [O(N1),4C3(C1),6SGD(H2)]||@ ART, GLORY, FREEDOM FAIL, BUT NATURE STILL IS FAIR. -- BYRON Job cpu time: 0 days 0 hours 1 minutes 20.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu May 16 15:02:18 2019.