Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12900. 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\cmb1517\Desktop\3rd year labs project\CMBNCH3-sym-Td-o pt.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; ------------------ CMBNCH3-Sym-Td-opt ------------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0. 0. 1.50945 H 0. 1.03142 1.86242 H -0.89324 -0.51571 1.86242 H 0.89324 -0.51571 1.86242 C 0. -1.42313 -0.50315 H -0.89324 -1.92781 -0.13459 H 0. -1.4121 -1.59324 H 0.89324 -1.92781 -0.13459 C 1.23246 0.71156 -0.50315 H 1.22291 0.70605 -1.59324 H 1.22291 1.73747 -0.13459 H 2.11615 0.19034 -0.13459 C -1.23246 0.71156 -0.50315 H -1.22291 1.73747 -0.13459 H -1.22291 0.70605 -1.59324 H -2.11615 0.19034 -0.13459 N 0. 0. 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0901 estimate D2E/DX2 ! ! R2 R(1,3) 1.0901 estimate D2E/DX2 ! ! R3 R(1,4) 1.0901 estimate D2E/DX2 ! ! R4 R(1,17) 1.5095 estimate D2E/DX2 ! ! R5 R(5,6) 1.0901 estimate D2E/DX2 ! ! R6 R(5,7) 1.0901 estimate D2E/DX2 ! ! R7 R(5,8) 1.0901 estimate D2E/DX2 ! ! R8 R(5,17) 1.5095 estimate D2E/DX2 ! ! R9 R(9,10) 1.0901 estimate D2E/DX2 ! ! R10 R(9,11) 1.0901 estimate D2E/DX2 ! ! R11 R(9,12) 1.0901 estimate D2E/DX2 ! ! R12 R(9,17) 1.5095 estimate D2E/DX2 ! ! R13 R(13,14) 1.0901 estimate D2E/DX2 ! ! R14 R(13,15) 1.0901 estimate D2E/DX2 ! ! R15 R(13,16) 1.0901 estimate D2E/DX2 ! ! R16 R(13,17) 1.5095 estimate D2E/DX2 ! ! A1 A(2,1,3) 110.0446 estimate D2E/DX2 ! ! A2 A(2,1,4) 110.0446 estimate D2E/DX2 ! ! A3 A(2,1,17) 108.8915 estimate D2E/DX2 ! ! A4 A(3,1,4) 110.0446 estimate D2E/DX2 ! ! A5 A(3,1,17) 108.8915 estimate D2E/DX2 ! ! A6 A(4,1,17) 108.8915 estimate D2E/DX2 ! ! A7 A(6,5,7) 110.0446 estimate D2E/DX2 ! ! A8 A(6,5,8) 110.0446 estimate D2E/DX2 ! ! A9 A(6,5,17) 108.8915 estimate D2E/DX2 ! ! A10 A(7,5,8) 110.0446 estimate D2E/DX2 ! ! A11 A(7,5,17) 108.8915 estimate D2E/DX2 ! ! A12 A(8,5,17) 108.8915 estimate D2E/DX2 ! ! A13 A(10,9,11) 110.0446 estimate D2E/DX2 ! ! A14 A(10,9,12) 110.0446 estimate D2E/DX2 ! ! A15 A(10,9,17) 108.8915 estimate D2E/DX2 ! ! A16 A(11,9,12) 110.0446 estimate D2E/DX2 ! ! A17 A(11,9,17) 108.8915 estimate D2E/DX2 ! ! A18 A(12,9,17) 108.8915 estimate D2E/DX2 ! ! A19 A(14,13,15) 110.0446 estimate D2E/DX2 ! ! A20 A(14,13,16) 110.0446 estimate D2E/DX2 ! ! A21 A(14,13,17) 108.8915 estimate D2E/DX2 ! ! A22 A(15,13,16) 110.0446 estimate D2E/DX2 ! ! A23 A(15,13,17) 108.8915 estimate D2E/DX2 ! ! A24 A(16,13,17) 108.8915 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) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,17,9) 60.0 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) 180.0 estimate D2E/DX2 ! ! D6 D(3,1,17,13) 60.0 estimate D2E/DX2 ! ! D7 D(4,1,17,5) 60.0 estimate D2E/DX2 ! ! D8 D(4,1,17,9) -60.0 estimate D2E/DX2 ! ! D9 D(4,1,17,13) 180.0 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 1.509453 2 1 0 0.000000 1.031424 1.862418 3 1 0 -0.893240 -0.515712 1.862418 4 1 0 0.893240 -0.515712 1.862418 5 6 0 0.000000 -1.423126 -0.503151 6 1 0 -0.893240 -1.927809 -0.134588 7 1 0 0.000000 -1.412097 -1.593242 8 1 0 0.893240 -1.927809 -0.134588 9 6 0 1.232463 0.711563 -0.503151 10 1 0 1.222912 0.706048 -1.593242 11 1 0 1.222912 1.737473 -0.134588 12 1 0 2.116151 0.190336 -0.134588 13 6 0 -1.232463 0.711563 -0.503151 14 1 0 -1.222912 1.737473 -0.134588 15 1 0 -1.222912 0.706048 -1.593242 16 1 0 -2.116151 0.190336 -0.134588 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090147 0.000000 3 H 1.090147 1.786479 0.000000 4 H 1.090147 1.786479 1.786479 0.000000 5 C 2.464927 3.408920 2.686484 2.686484 0.000000 6 H 2.686484 3.680078 2.445823 3.028788 1.090147 7 H 3.408920 4.232303 3.680078 3.680078 1.090147 8 H 2.686484 3.680078 3.028788 2.445823 1.090147 9 C 2.464927 2.686484 3.408920 2.686484 2.464927 10 H 3.408920 3.680078 4.232303 3.680078 2.686484 11 H 2.686484 2.445823 3.680078 3.028788 3.408920 12 H 2.686484 3.028788 3.680078 2.445823 2.686484 13 C 2.464927 2.686484 2.686484 3.408920 2.464927 14 H 2.686484 2.445823 3.028788 3.680078 3.408920 15 H 3.408920 3.680078 3.680078 4.232303 2.686484 16 H 2.686484 3.028788 2.445823 3.680078 2.686484 17 N 1.509453 2.128952 2.128952 2.128952 1.509453 6 7 8 9 10 6 H 0.000000 7 H 1.786479 0.000000 8 H 1.786479 1.786479 0.000000 9 C 3.408920 2.686484 2.686484 0.000000 10 H 3.680078 2.445823 3.028788 1.090147 0.000000 11 H 4.232303 3.680078 3.680078 1.090147 1.786479 12 H 3.680078 3.028788 2.445823 1.090147 1.786479 13 C 2.686484 2.686484 3.408920 2.464927 2.686484 14 H 3.680078 3.680078 4.232303 2.686484 3.028788 15 H 3.028788 2.445823 3.680078 2.686484 2.445823 16 H 2.445823 3.028788 3.680078 3.408920 3.680078 17 N 2.128952 2.128952 2.128952 1.509453 2.128952 11 12 13 14 15 11 H 0.000000 12 H 1.786479 0.000000 13 C 2.686484 3.408920 0.000000 14 H 2.445823 3.680078 1.090147 0.000000 15 H 3.028788 3.680078 1.090147 1.786479 0.000000 16 H 3.680078 4.232303 1.090147 1.786479 1.786479 17 N 2.128952 2.128952 1.509453 2.128952 2.128952 16 17 16 H 0.000000 17 N 2.128952 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 0.871483 0.871483 0.871483 2 1 0 1.496345 1.496345 0.233113 3 1 0 0.233113 1.496345 1.496345 4 1 0 1.496345 0.233113 1.496345 5 6 0 -0.871483 -0.871483 0.871483 6 1 0 -1.496345 -0.233113 1.496345 7 1 0 -1.496345 -1.496345 0.233113 8 1 0 -0.233113 -1.496345 1.496345 9 6 0 0.871483 -0.871483 -0.871483 10 1 0 0.233113 -1.496345 -1.496345 11 1 0 1.496345 -0.233113 -1.496345 12 1 0 1.496345 -1.496345 -0.233113 13 6 0 -0.871483 0.871483 -0.871483 14 1 0 -0.233113 1.496345 -1.496345 15 1 0 -1.496345 0.233113 -1.496345 16 1 0 -1.496345 1.496345 -0.233113 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6172900 4.6172900 4.6172900 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 213.0877807817 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 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) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (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) (T1) (T1) (T1) (A1) (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 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) = -214.181326753 A.U. after 12 cycles NFock= 12 Conv=0.22D-08 -V/T= 2.0102 ********************************************************************** 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 -- -14.64881 -10.41435 -10.41435 -10.41435 -10.41433 Alpha occ. eigenvalues -- -1.19644 -0.92556 -0.92556 -0.92556 -0.80747 Alpha occ. eigenvalues -- -0.69897 -0.69897 -0.69897 -0.62247 -0.62247 Alpha occ. eigenvalues -- -0.58035 -0.58035 -0.58035 -0.57934 -0.57934 Alpha occ. eigenvalues -- -0.57934 Alpha virt. eigenvalues -- -0.13305 -0.06864 -0.06662 -0.06662 -0.06662 Alpha virt. eigenvalues -- -0.02632 -0.02632 -0.02632 -0.01163 -0.01163 Alpha virt. eigenvalues -- -0.00427 -0.00427 -0.00427 0.03888 0.03888 Alpha virt. eigenvalues -- 0.03888 0.29159 0.29159 0.29159 0.29675 Alpha virt. eigenvalues -- 0.29675 0.37126 0.44843 0.44843 0.44843 Alpha virt. eigenvalues -- 0.54820 0.54820 0.54820 0.62481 0.62481 Alpha virt. eigenvalues -- 0.62481 0.67852 0.67852 0.67852 0.67964 Alpha virt. eigenvalues -- 0.72997 0.73116 0.73116 0.73116 0.73825 Alpha virt. eigenvalues -- 0.73825 0.77917 0.77917 0.77917 1.03590 Alpha virt. eigenvalues -- 1.03590 1.27493 1.27493 1.27493 1.30284 Alpha virt. eigenvalues -- 1.30284 1.30284 1.58812 1.61876 1.61876 Alpha virt. eigenvalues -- 1.61876 1.63900 1.63900 1.69267 1.69267 Alpha virt. eigenvalues -- 1.69267 1.82229 1.82229 1.82229 1.83661 Alpha virt. eigenvalues -- 1.86856 1.86856 1.86856 1.90596 1.91324 Alpha virt. eigenvalues -- 1.91324 1.91324 1.92365 1.92365 2.10498 Alpha virt. eigenvalues -- 2.10498 2.10498 2.21821 2.21821 2.21821 Alpha virt. eigenvalues -- 2.40720 2.40720 2.44143 2.44143 2.44143 Alpha virt. eigenvalues -- 2.47242 2.47844 2.47844 2.47844 2.66412 Alpha virt. eigenvalues -- 2.66412 2.66412 2.71267 2.71267 2.75277 Alpha virt. eigenvalues -- 2.75277 2.75277 2.95987 3.03764 3.03764 Alpha virt. eigenvalues -- 3.03764 3.20529 3.20529 3.20529 3.23328 Alpha virt. eigenvalues -- 3.23328 3.23328 3.32454 3.32454 3.96308 Alpha virt. eigenvalues -- 4.31127 4.33172 4.33172 4.33172 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -14.64881 -10.41435 -10.41435 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0.000011 -0.000389 0.003155 0.390121 -0.023037 9 C -0.045896 -0.002989 0.003862 -0.002989 -0.045896 0.003862 10 H 0.003862 0.000011 -0.000192 0.000011 -0.002989 0.000011 11 H -0.002989 0.003155 0.000011 -0.000389 0.003862 -0.000192 12 H -0.002989 -0.000389 0.000011 0.003155 -0.002989 0.000011 13 C -0.045896 -0.002989 -0.002989 0.003862 -0.045896 -0.002989 14 H -0.002989 0.003155 -0.000389 0.000011 0.003862 0.000011 15 H 0.003862 0.000011 0.000011 -0.000192 -0.002989 -0.000389 16 H -0.002989 -0.000389 0.003155 0.000011 -0.002989 0.003155 17 N 0.240665 -0.028833 -0.028833 -0.028833 0.240665 -0.028833 7 8 9 10 11 12 1 C 0.003862 -0.002989 -0.045896 0.003862 -0.002989 -0.002989 2 H -0.000192 0.000011 -0.002989 0.000011 0.003155 -0.000389 3 H 0.000011 -0.000389 0.003862 -0.000192 0.000011 0.000011 4 H 0.000011 0.003155 -0.002989 0.000011 -0.000389 0.003155 5 C 0.390121 0.390121 -0.045896 -0.002989 0.003862 -0.002989 6 H -0.023037 -0.023037 0.003862 0.000011 -0.000192 0.000011 7 H 0.499865 -0.023037 -0.002989 0.003155 0.000011 -0.000389 8 H -0.023037 0.499865 -0.002989 -0.000389 0.000011 0.003155 9 C -0.002989 -0.002989 4.928645 0.390121 0.390121 0.390121 10 H 0.003155 -0.000389 0.390121 0.499865 -0.023037 -0.023037 11 H 0.000011 0.000011 0.390121 -0.023037 0.499865 -0.023037 12 H -0.000389 0.003155 0.390121 -0.023037 -0.023037 0.499865 13 C -0.002989 0.003862 -0.045896 -0.002989 -0.002989 0.003862 14 H 0.000011 -0.000192 -0.002989 -0.000389 0.003155 0.000011 15 H 0.003155 0.000011 -0.002989 0.003155 -0.000389 0.000011 16 H -0.000389 0.000011 0.003862 0.000011 0.000011 -0.000192 17 N -0.028833 -0.028833 0.240665 -0.028833 -0.028833 -0.028833 13 14 15 16 17 1 C -0.045896 -0.002989 0.003862 -0.002989 0.240665 2 H -0.002989 0.003155 0.000011 -0.000389 -0.028833 3 H -0.002989 -0.000389 0.000011 0.003155 -0.028833 4 H 0.003862 0.000011 -0.000192 0.000011 -0.028833 5 C -0.045896 0.003862 -0.002989 -0.002989 0.240665 6 H -0.002989 0.000011 -0.000389 0.003155 -0.028833 7 H -0.002989 0.000011 0.003155 -0.000389 -0.028833 8 H 0.003862 -0.000192 0.000011 0.000011 -0.028833 9 C -0.045896 -0.002989 -0.002989 0.003862 0.240665 10 H -0.002989 -0.000389 0.003155 0.000011 -0.028833 11 H -0.002989 0.003155 -0.000389 0.000011 -0.028833 12 H 0.003862 0.000011 0.000011 -0.000192 -0.028833 13 C 4.928645 0.390121 0.390121 0.390121 0.240665 14 H 0.390121 0.499865 -0.023037 -0.023037 -0.028833 15 H 0.390121 -0.023037 0.499865 -0.023037 -0.028833 16 H 0.390121 -0.023037 -0.023037 0.499865 -0.028833 17 N 0.240665 -0.028833 -0.028833 -0.028833 6.780664 Mulliken charges: 1 1 C -0.195638 2 H 0.181657 3 H 0.181657 4 H 0.181657 5 C -0.195638 6 H 0.181657 7 H 0.181657 8 H 0.181657 9 C -0.195638 10 H 0.181657 11 H 0.181657 12 H 0.181657 13 C -0.195638 14 H 0.181657 15 H 0.181657 16 H 0.181657 17 N -0.397328 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349332 5 C 0.349332 9 C 0.349332 13 C 0.349332 17 N -0.397328 Electronic spatial extent (au): = 447.1305 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= -25.8369 YY= -25.8369 ZZ= -25.8369 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= 0.9874 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.0914 YYYY= -181.0914 ZZZZ= -181.0914 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.9817 XXZZ= -53.9817 YYZZ= -53.9817 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.130877807817D+02 E-N=-9.116358517075D+02 KE= 2.120117443108D+02 Symmetry A KE= 8.621756909365D+01 Symmetry B1 KE= 4.193139173904D+01 Symmetry B2 KE= 4.193139173904D+01 Symmetry B3 KE= 4.193139173904D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.648806 21.960536 2 (T2)--O -10.414353 15.884878 3 (T2)--O -10.414353 15.884878 4 (T2)--O -10.414353 15.884878 5 (A1)--O -10.414334 15.880948 6 (A1)--O -1.196439 1.779413 7 (T2)--O -0.925556 1.425069 8 (T2)--O -0.925556 1.425069 9 (T2)--O -0.925556 1.425069 10 (A1)--O -0.807472 1.477504 11 (T2)--O -0.698967 1.209775 12 (T2)--O -0.698967 1.209775 13 (T2)--O -0.698967 1.209775 14 (E)--O -0.622471 1.005192 15 (E)--O -0.622471 1.005192 16 (T1)--O -0.580346 1.123516 17 (T1)--O -0.580346 1.123516 18 (T1)--O -0.580346 1.123516 19 (T2)--O -0.579340 1.322458 20 (T2)--O -0.579340 1.322458 21 (T2)--O -0.579340 1.322458 22 (A1)--V -0.133049 1.097885 23 (A1)--V -0.068638 1.893729 24 (T2)--V -0.066618 1.237346 25 (T2)--V -0.066618 1.237346 26 (T2)--V -0.066618 1.237346 27 (T2)--V -0.026323 1.422647 28 (T2)--V -0.026323 1.422647 29 (T2)--V -0.026323 1.422647 30 (E)--V -0.011626 0.925488 31 (E)--V -0.011626 0.925488 32 (T2)--V -0.004266 1.250605 33 (T2)--V -0.004266 1.250605 34 (T2)--V -0.004266 1.250605 35 (T1)--V 0.038876 1.082409 36 (T1)--V 0.038876 1.082409 37 (T1)--V 0.038876 1.082409 38 (T2)--V 0.291593 1.860579 39 (T2)--V 0.291593 1.860579 40 (T2)--V 0.291593 1.860579 41 (E)--V 0.296747 1.612302 42 (E)--V 0.296747 1.612302 43 (A1)--V 0.371260 2.562166 44 (T2)--V 0.448425 1.799560 45 (T2)--V 0.448425 1.799560 46 (T2)--V 0.448425 1.799560 47 (T2)--V 0.548203 2.690411 48 (T2)--V 0.548203 2.690411 49 (T2)--V 0.548203 2.690411 50 (T1)--V 0.624810 2.184585 51 (T1)--V 0.624810 2.184585 52 (T1)--V 0.624810 2.184585 53 (T1)--V 0.678518 2.038980 54 (T1)--V 0.678518 2.038980 55 (T1)--V 0.678518 2.038980 56 (A1)--V 0.679637 2.464709 57 (A1)--V 0.729967 2.008968 58 (T2)--V 0.731163 2.542638 59 (T2)--V 0.731163 2.542638 60 (T2)--V 0.731163 2.542638 61 (E)--V 0.738248 2.409645 62 (E)--V 0.738248 2.409645 63 (T2)--V 0.779169 2.515092 64 (T2)--V 0.779169 2.515092 65 (T2)--V 0.779169 2.515092 66 (E)--V 1.035904 2.366850 67 (E)--V 1.035904 2.366850 68 (T2)--V 1.274926 2.475833 69 (T2)--V 1.274926 2.475833 70 (T2)--V 1.274926 2.475833 71 (T1)--V 1.302840 2.559913 72 (T1)--V 1.302840 2.559913 73 (T1)--V 1.302840 2.559913 74 (A1)--V 1.588119 3.270546 75 (T2)--V 1.618764 3.118206 76 (T2)--V 1.618764 3.118206 77 (T2)--V 1.618764 3.118206 78 (E)--V 1.638996 2.948477 79 (E)--V 1.638996 2.948477 80 (T2)--V 1.692674 3.372728 81 (T2)--V 1.692674 3.372728 82 (T2)--V 1.692674 3.372728 83 (T1)--V 1.822286 2.892454 84 (T1)--V 1.822286 2.892454 85 (T1)--V 1.822286 2.892454 86 (A2)--V 1.836612 2.834276 87 (T2)--V 1.868558 3.234711 88 (T2)--V 1.868558 3.234711 89 (T2)--V 1.868558 3.234711 90 (A1)--V 1.905961 3.698634 91 (T1)--V 1.913242 3.202640 92 (T1)--V 1.913242 3.202640 93 (T1)--V 1.913242 3.202640 94 (E)--V 1.923649 3.138801 95 (E)--V 1.923649 3.138801 96 (T2)--V 2.104979 3.465587 97 (T2)--V 2.104979 3.465587 98 (T2)--V 2.104979 3.465587 99 (T1)--V 2.218208 3.347316 100 (T1)--V 2.218208 3.347316 101 (T1)--V 2.218208 3.347316 102 (E)--V 2.407196 3.679693 103 (E)--V 2.407196 3.679693 104 (T2)--V 2.441426 3.628127 105 (T2)--V 2.441426 3.628127 106 (T2)--V 2.441426 3.628127 107 (A1)--V 2.472420 3.568748 108 (T2)--V 2.478439 3.769001 109 (T2)--V 2.478439 3.769001 110 (T2)--V 2.478439 3.769001 111 (T1)--V 2.664125 3.788503 112 (T1)--V 2.664125 3.788503 113 (T1)--V 2.664125 3.788503 114 (E)--V 2.712671 4.020583 115 (E)--V 2.712671 4.020583 116 (T2)--V 2.752774 4.201768 117 (T2)--V 2.752774 4.201768 118 (T2)--V 2.752774 4.201768 119 (A1)--V 2.959870 4.909601 120 (T2)--V 3.037641 4.951431 121 (T2)--V 3.037641 4.951431 122 (T2)--V 3.037641 4.951431 123 (T1)--V 3.205285 5.056729 124 (T1)--V 3.205285 5.056729 125 (T1)--V 3.205285 5.056729 126 (T2)--V 3.233279 5.099148 127 (T2)--V 3.233279 5.099148 128 (T2)--V 3.233279 5.099148 129 (E)--V 3.324542 5.147264 130 (E)--V 3.324542 5.147264 131 (A1)--V 3.963084 10.541173 132 (A1)--V 4.311268 10.095468 133 (T2)--V 4.331717 10.115415 134 (T2)--V 4.331717 10.115415 135 (T2)--V 4.331717 10.115415 Total kinetic energy from orbitals= 2.120117443108D+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: CMBNCH3-Sym-Td-opt 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 -10.29166 2 C 1 S Val( 2S) 1.11516 -0.47637 3 C 1 S Ryd( 3S) 0.00132 1.10831 4 C 1 S Ryd( 4S) 0.00001 4.13168 5 C 1 px Val( 2p) 1.11810 -0.28836 6 C 1 px Ryd( 3p) 0.00313 0.48239 7 C 1 py Val( 2p) 1.11810 -0.28836 8 C 1 py Ryd( 3p) 0.00313 0.48239 9 C 1 pz Val( 2p) 1.11810 -0.28836 10 C 1 pz Ryd( 3p) 0.00313 0.48239 11 C 1 dxy Ryd( 3d) 0.00114 2.26508 12 C 1 dxz Ryd( 3d) 0.00114 2.26508 13 C 1 dyz Ryd( 3d) 0.00114 2.26508 14 C 1 dx2y2 Ryd( 3d) 0.00017 1.85424 15 C 1 dz2 Ryd( 3d) 0.00017 1.85424 16 H 2 S Val( 1S) 0.72992 -0.09190 17 H 2 S Ryd( 2S) 0.00050 0.47454 18 H 2 px Ryd( 2p) 0.00019 2.37462 19 H 2 py Ryd( 2p) 0.00019 2.37462 20 H 2 pz Ryd( 2p) 0.00012 2.35339 21 H 3 S Val( 1S) 0.72992 -0.09190 22 H 3 S Ryd( 2S) 0.00050 0.47454 23 H 3 px Ryd( 2p) 0.00012 2.35339 24 H 3 py Ryd( 2p) 0.00019 2.37462 25 H 3 pz Ryd( 2p) 0.00019 2.37462 26 H 4 S Val( 1S) 0.72992 -0.09190 27 H 4 S Ryd( 2S) 0.00050 0.47454 28 H 4 px Ryd( 2p) 0.00019 2.37462 29 H 4 py Ryd( 2p) 0.00012 2.35339 30 H 4 pz Ryd( 2p) 0.00019 2.37462 31 C 5 S Cor( 1S) 1.99947 -10.29166 32 C 5 S Val( 2S) 1.11516 -0.47637 33 C 5 S Ryd( 3S) 0.00132 1.10831 34 C 5 S Ryd( 4S) 0.00001 4.13168 35 C 5 px Val( 2p) 1.11810 -0.28836 36 C 5 px Ryd( 3p) 0.00313 0.48239 37 C 5 py Val( 2p) 1.11810 -0.28836 38 C 5 py Ryd( 3p) 0.00313 0.48239 39 C 5 pz Val( 2p) 1.11810 -0.28836 40 C 5 pz Ryd( 3p) 0.00313 0.48239 41 C 5 dxy Ryd( 3d) 0.00114 2.26508 42 C 5 dxz Ryd( 3d) 0.00114 2.26508 43 C 5 dyz Ryd( 3d) 0.00114 2.26508 44 C 5 dx2y2 Ryd( 3d) 0.00017 1.85424 45 C 5 dz2 Ryd( 3d) 0.00017 1.85424 46 H 6 S Val( 1S) 0.72992 -0.09190 47 H 6 S Ryd( 2S) 0.00050 0.47454 48 H 6 px Ryd( 2p) 0.00019 2.37462 49 H 6 py Ryd( 2p) 0.00012 2.35339 50 H 6 pz Ryd( 2p) 0.00019 2.37462 51 H 7 S Val( 1S) 0.72992 -0.09190 52 H 7 S Ryd( 2S) 0.00050 0.47454 53 H 7 px Ryd( 2p) 0.00019 2.37462 54 H 7 py Ryd( 2p) 0.00019 2.37462 55 H 7 pz Ryd( 2p) 0.00012 2.35339 56 H 8 S Val( 1S) 0.72992 -0.09190 57 H 8 S Ryd( 2S) 0.00050 0.47454 58 H 8 px Ryd( 2p) 0.00012 2.35339 59 H 8 py Ryd( 2p) 0.00019 2.37462 60 H 8 pz Ryd( 2p) 0.00019 2.37462 61 C 9 S Cor( 1S) 1.99947 -10.29166 62 C 9 S Val( 2S) 1.11516 -0.47637 63 C 9 S Ryd( 3S) 0.00132 1.10831 64 C 9 S Ryd( 4S) 0.00001 4.13168 65 C 9 px Val( 2p) 1.11810 -0.28836 66 C 9 px Ryd( 3p) 0.00313 0.48239 67 C 9 py Val( 2p) 1.11810 -0.28836 68 C 9 py Ryd( 3p) 0.00313 0.48239 69 C 9 pz Val( 2p) 1.11810 -0.28836 70 C 9 pz Ryd( 3p) 0.00313 0.48239 71 C 9 dxy Ryd( 3d) 0.00114 2.26508 72 C 9 dxz Ryd( 3d) 0.00114 2.26508 73 C 9 dyz Ryd( 3d) 0.00114 2.26508 74 C 9 dx2y2 Ryd( 3d) 0.00017 1.85424 75 C 9 dz2 Ryd( 3d) 0.00017 1.85424 76 H 10 S Val( 1S) 0.72992 -0.09190 77 H 10 S Ryd( 2S) 0.00050 0.47454 78 H 10 px Ryd( 2p) 0.00012 2.35339 79 H 10 py Ryd( 2p) 0.00019 2.37462 80 H 10 pz Ryd( 2p) 0.00019 2.37462 81 H 11 S Val( 1S) 0.72992 -0.09190 82 H 11 S Ryd( 2S) 0.00050 0.47454 83 H 11 px Ryd( 2p) 0.00019 2.37462 84 H 11 py Ryd( 2p) 0.00012 2.35339 85 H 11 pz Ryd( 2p) 0.00019 2.37462 86 H 12 S Val( 1S) 0.72992 -0.09190 87 H 12 S Ryd( 2S) 0.00050 0.47454 88 H 12 px Ryd( 2p) 0.00019 2.37462 89 H 12 py Ryd( 2p) 0.00019 2.37462 90 H 12 pz Ryd( 2p) 0.00012 2.35339 91 C 13 S Cor( 1S) 1.99947 -10.29166 92 C 13 S Val( 2S) 1.11516 -0.47637 93 C 13 S Ryd( 3S) 0.00132 1.10831 94 C 13 S Ryd( 4S) 0.00001 4.13168 95 C 13 px Val( 2p) 1.11810 -0.28836 96 C 13 px Ryd( 3p) 0.00313 0.48239 97 C 13 py Val( 2p) 1.11810 -0.28836 98 C 13 py Ryd( 3p) 0.00313 0.48239 99 C 13 pz Val( 2p) 1.11810 -0.28836 100 C 13 pz Ryd( 3p) 0.00313 0.48239 101 C 13 dxy Ryd( 3d) 0.00114 2.26508 102 C 13 dxz Ryd( 3d) 0.00114 2.26508 103 C 13 dyz Ryd( 3d) 0.00114 2.26508 104 C 13 dx2y2 Ryd( 3d) 0.00017 1.85424 105 C 13 dz2 Ryd( 3d) 0.00017 1.85424 106 H 14 S Val( 1S) 0.72992 -0.09190 107 H 14 S Ryd( 2S) 0.00050 0.47454 108 H 14 px Ryd( 2p) 0.00012 2.35339 109 H 14 py Ryd( 2p) 0.00019 2.37462 110 H 14 pz Ryd( 2p) 0.00019 2.37462 111 H 15 S Val( 1S) 0.72992 -0.09190 112 H 15 S Ryd( 2S) 0.00050 0.47454 113 H 15 px Ryd( 2p) 0.00019 2.37462 114 H 15 py Ryd( 2p) 0.00012 2.35339 115 H 15 pz Ryd( 2p) 0.00019 2.37462 116 H 16 S Val( 1S) 0.72992 -0.09190 117 H 16 S Ryd( 2S) 0.00050 0.47454 118 H 16 px Ryd( 2p) 0.00019 2.37462 119 H 16 py Ryd( 2p) 0.00019 2.37462 120 H 16 pz Ryd( 2p) 0.00012 2.35339 121 N 17 S Cor( 1S) 1.99950 -14.47975 122 N 17 S Val( 2S) 1.25380 -0.81912 123 N 17 S Ryd( 3S) 0.00062 1.57252 124 N 17 S Ryd( 4S) 0.00000 3.84429 125 N 17 px Val( 2p) 1.34532 -0.49709 126 N 17 px Ryd( 3p) 0.00024 0.77513 127 N 17 py Val( 2p) 1.34532 -0.49709 128 N 17 py Ryd( 3p) 0.00024 0.77513 129 N 17 pz Val( 2p) 1.34532 -0.49709 130 N 17 pz Ryd( 3p) 0.00024 0.77513 131 N 17 dxy Ryd( 3d) 0.00106 2.14128 132 N 17 dxz Ryd( 3d) 0.00106 2.14128 133 N 17 dyz Ryd( 3d) 0.00106 2.14128 134 N 17 dx2y2 Ryd( 3d) 0.00070 1.71275 135 N 17 dz2 Ryd( 3d) 0.00070 1.71275 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.48343 1.99947 4.46947 0.01449 6.48343 H 2 0.26907 0.00000 0.72992 0.00100 0.73093 H 3 0.26907 0.00000 0.72992 0.00100 0.73093 H 4 0.26907 0.00000 0.72992 0.00100 0.73093 C 5 -0.48343 1.99947 4.46947 0.01449 6.48343 H 6 0.26907 0.00000 0.72992 0.00100 0.73093 H 7 0.26907 0.00000 0.72992 0.00100 0.73093 H 8 0.26907 0.00000 0.72992 0.00100 0.73093 C 9 -0.48343 1.99947 4.46947 0.01449 6.48343 H 10 0.26907 0.00000 0.72992 0.00100 0.73093 H 11 0.26907 0.00000 0.72992 0.00100 0.73093 H 12 0.26907 0.00000 0.72992 0.00100 0.73093 C 13 -0.48343 1.99947 4.46947 0.01449 6.48343 H 14 0.26907 0.00000 0.72992 0.00100 0.73093 H 15 0.26907 0.00000 0.72992 0.00100 0.73093 H 16 0.26907 0.00000 0.72992 0.00100 0.73093 N 17 -0.29516 1.99950 5.28975 0.00591 7.29516 ======================================================================= * Total * 1.00000 9.99736 31.92673 0.07591 42.00000 Natural Population -------------------------------------------------------- Core 9.99736 ( 99.9736% of 10) Valence 31.92673 ( 99.7710% of 32) Natural Minimal Basis 41.92409 ( 99.8193% of 42) Natural Rydberg Basis 0.07591 ( 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 41.82964 0.17036 5 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99735 ( 99.973% of 10) Valence Lewis 31.83229 ( 99.476% of 32) ================== ============================ Total Lewis 41.82964 ( 99.594% of 42) ----------------------------------------------------- Valence non-Lewis 0.12715 ( 0.303% of 42) Rydberg non-Lewis 0.04320 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.17036 ( 0.406% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99118) 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 0.4844 0.0069 0.4844 0.0069 -0.5152 0.0246 0.0104 -0.0141 -0.0141 0.0000 0.0040 ( 36.53%) 0.6044* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 -0.0146 0.0101 2. (1.99118) 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 -0.5152 0.0246 0.4844 0.0069 0.4844 0.0069 -0.0141 -0.0141 0.0104 0.0035 -0.0020 ( 36.53%) 0.6044* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0101 -0.0146 -0.0146 3. (1.99118) 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 -0.5152 0.0246 0.4844 0.0069 -0.0141 0.0104 -0.0141 -0.0035 -0.0020 ( 36.53%) 0.6044* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 0.0101 -0.0146 4. (1.98452) BD ( 1) C 1 - N 17 ( 33.65%) 0.5801* C 1 s( 20.77%)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. (1.99118) 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 0.0246 -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. (1.99118) 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 -0.0246 -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. (1.99118) 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 0.0246 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. (1.98452) BD ( 1) C 5 - N 17 ( 33.65%) 0.5801* C 5 s( 20.77%)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. (1.99118) 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 -0.0246 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. (1.99118) 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 -0.0246 -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. (1.99118) 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 -0.0246 -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. (1.98452) BD ( 1) C 9 - N 17 ( 33.65%) 0.5801* C 9 s( 20.77%)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. (1.99118) 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 -0.0246 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. (1.99118) 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 -0.0246 0.4844 0.0069 -0.0141 -0.0104 -0.0141 0.0035 0.0020 ( 36.53%) 0.6044* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 -0.0101 -0.0146 15. (1.99118) BD ( 1) C 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 0.0246 0.0104 0.0141 -0.0141 0.0000 -0.0040 ( 36.53%) 0.6044* H 16 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 0.0146 0.0101 16. (1.98452) BD ( 1) C 13 - N 17 ( 33.65%) 0.5801* C 13 s( 20.77%)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 0.1724 -0.1755 0.1957 -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 0.0179 0.7748 0.2009 -0.1031 -0.0977 -0.0030 -0.1957 24. (0.00145) RY*( 3) C 1 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 -0.0253 0.3507 -0.0253 0.3507 -0.0253 0.3507 0.0760 0.0760 0.0760 0.0000 0.0000 25. (0.00027) RY*( 4) C 1 s( 36.88%)p 1.64( 60.46%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1910 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%)d50.42( 93.79%) 27. (0.00001) RY*( 6) C 1 s( 1.85%)p 2.36( 4.37%)d50.67( 93.78%) 28. (0.00001) RY*( 7) C 1 s( 1.93%)p 2.23( 4.30%)d48.54( 93.77%) 29. (0.00001) RY*( 8) C 1 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 30. (0.00001) RY*( 9) C 1 s( 0.00%)p 1.00( 3.59%)d26.88( 96.41%) 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 0.0294 0.0294 -0.0201 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 -0.0201 0.0294 0.0294 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 0.0294 -0.0201 0.0294 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 0.1724 -0.1755 -0.1957 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 0.0179 0.7748 0.2009 0.1031 0.0977 -0.0030 -0.1957 46. (0.00145) RY*( 3) C 5 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 0.0253 -0.3507 0.0253 -0.3507 -0.0253 0.3507 0.0760 -0.0760 -0.0760 0.0000 0.0000 47. (0.00027) RY*( 4) C 5 s( 36.88%)p 1.64( 60.46%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1910 -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%)d50.42( 93.79%) 49. (0.00001) RY*( 6) C 5 s( 1.85%)p 2.36( 4.37%)d50.67( 93.78%) 50. (0.00001) RY*( 7) C 5 s( 1.93%)p 2.23( 4.30%)d48.54( 93.77%) 51. (0.00001) RY*( 8) C 5 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 52. (0.00001) RY*( 9) C 5 s( 0.00%)p 1.00( 3.59%)d26.88( 96.41%) 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 -0.0294 0.0201 0.0294 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 -0.0294 -0.0294 -0.0201 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 0.0201 -0.0294 0.0294 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 0.1724 0.1755 -0.1957 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 0.0179 0.7748 0.2009 -0.1031 0.0977 0.0030 0.1957 68. (0.00145) RY*( 3) C 9 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 -0.0253 0.3507 0.0253 -0.3507 0.0253 -0.3507 -0.0760 -0.0760 0.0760 0.0000 0.0000 69. (0.00027) RY*( 4) C 9 s( 36.88%)p 1.64( 60.46%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1910 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%)d50.42( 93.79%) 71. (0.00001) RY*( 6) C 9 s( 1.85%)p 2.36( 4.37%)d50.67( 93.78%) 72. (0.00001) RY*( 7) C 9 s( 1.93%)p 2.23( 4.30%)d48.54( 93.77%) 73. (0.00001) RY*( 8) C 9 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 74. (0.00001) RY*( 9) C 9 s( 0.00%)p 1.00( 3.59%)d26.88( 96.41%) 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 -0.0201 -0.0294 -0.0294 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 0.0294 0.0201 -0.0294 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 0.0294 -0.0294 0.0201 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 0.1724 0.1755 0.1957 -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 0.0179 0.7748 0.2009 0.1031 -0.0977 0.0030 0.1957 90. (0.00145) RY*( 3) C 13 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 0.0253 -0.3507 -0.0253 0.3507 0.0253 -0.3507 -0.0760 0.0760 -0.0760 0.0000 0.0000 91. (0.00027) RY*( 4) C 13 s( 36.88%)p 1.64( 60.46%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1910 -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%)d50.42( 93.79%) 93. (0.00001) RY*( 6) C 13 s( 1.85%)p 2.36( 4.37%)d50.67( 93.78%) 94. (0.00001) RY*( 7) C 13 s( 1.93%)p 2.23( 4.30%)d48.54( 93.77%) 95. (0.00001) RY*( 8) C 13 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 96. (0.00001) RY*( 9) C 13 s( 0.00%)p 1.00( 3.59%)d26.88( 96.41%) 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 0.0201 0.0294 -0.0294 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 -0.0294 -0.0201 -0.0294 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 -0.0294 0.0294 0.0201 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. (0.00070) 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. (0.00070) 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( 5.70%)d16.55( 94.30%) 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2378 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9711 0.0000 0.0000 114. (0.00058) RY*( 5) N 17 s( 0.00%)p 1.00( 5.70%)d16.55( 94.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2378 0.9711 0.0000 0.0000 0.0000 0.0000 115. (0.00058) RY*( 6) N 17 s( 0.00%)p 1.00( 5.70%)d16.55( 94.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2378 0.0000 0.0000 0.0000 0.9711 0.0000 0.0000 0.0000 116. (0.00022) RY*( 7) N 17 s( 0.00%)p 1.00( 94.35%)d 0.06( 5.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0048 0.9713 0.2378 0.0000 0.0000 0.0000 0.0000 117. (0.00022) RY*( 8) N 17 s( 0.00%)p 1.00( 94.35%)d 0.06( 5.65%) 0.0000 0.0000 0.0000 0.0000 -0.0048 0.9713 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2378 0.0000 0.0000 118. (0.00022) RY*( 9) N 17 s( 0.00%)p 1.00( 94.35%)d 0.06( 5.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0048 0.9713 0.0000 0.0000 0.0000 0.2378 0.0000 0.0000 0.0000 119. (0.00000) RY*(10) N 17 s(100.00%) 120. (0.00459) 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 -0.4844 -0.0069 -0.4844 -0.0069 0.5152 -0.0246 -0.0104 0.0141 0.0141 0.0000 -0.0040 ( 63.47%) -0.7967* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 0.0146 -0.0101 121. (0.00459) 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 0.5152 -0.0246 -0.4844 -0.0069 -0.4844 -0.0069 0.0141 0.0141 -0.0104 -0.0035 0.0020 ( 63.47%) -0.7967* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0101 0.0146 0.0146 122. (0.00459) 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 0.5152 -0.0246 -0.4844 -0.0069 0.0141 -0.0104 0.0141 0.0035 0.0020 ( 63.47%) -0.7967* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 -0.0101 0.0146 123. (0.01803) BD*( 1) C 1 - N 17 ( 66.35%) 0.8146* C 1 s( 20.77%)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. (0.00459) 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 -0.0246 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. (0.00459) 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 0.0246 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. (0.00459) 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 -0.0246 -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. (0.01803) BD*( 1) C 5 - N 17 ( 66.35%) 0.8146* C 5 s( 20.77%)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. (0.00459) 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 0.0246 -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. (0.00459) 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 0.0246 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. (0.00459) 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 0.0246 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. (0.01803) BD*( 1) C 9 - N 17 ( 66.35%) 0.8146* C 9 s( 20.77%)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. (0.00459) 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 0.0246 -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. (0.00459) 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 0.0246 -0.4844 -0.0069 0.0141 0.0104 0.0141 -0.0035 -0.0020 ( 63.47%) -0.7967* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 0.0101 0.0146 134. (0.00459) BD*( 1) C 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 -0.0246 -0.0104 -0.0141 0.0141 0.0000 0.0040 ( 63.47%) -0.7967* H 16 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 -0.0146 -0.0101 135. (0.01803) BD*( 1) C 13 - N 17 ( 66.35%) 0.8146* C 13 s( 20.77%)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 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 2. BD ( 1) C 1 - H 3 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 3. BD ( 1) C 1 - H 4 /135. BD*( 1) C 13 - 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 /120. BD*( 1) C 1 - H 2 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 /121. BD*( 1) C 1 - H 3 1.08 1.18 0.032 12. BD ( 1) C 9 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 12. BD ( 1) C 9 - N 17 /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 /122. BD*( 1) C 1 - H 4 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 1.99118 -0.71142 127(v) 2. BD ( 1) C 1 - H 3 1.99118 -0.71142 131(v) 3. BD ( 1) C 1 - H 4 1.99118 -0.71142 135(v) 4. BD ( 1) C 1 - N 17 1.98452 -0.90687 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 1.99118 -0.71142 131(v) 6. BD ( 1) C 5 - H 7 1.99118 -0.71142 123(v) 7. BD ( 1) C 5 - H 8 1.99118 -0.71142 135(v) 8. BD ( 1) C 5 - N 17 1.98452 -0.90687 23(v),120(v),129(v),132(v) 88(v),66(v),123(g),131(g) 135(g) 9. BD ( 1) C 9 - H 10 1.99118 -0.71142 123(v) 10. BD ( 1) C 9 - H 11 1.99118 -0.71142 127(v) 11. BD ( 1) C 9 - H 12 1.99118 -0.71142 135(v) 12. BD ( 1) C 9 - N 17 1.98452 -0.90687 89(v),121(v),124(v),134(v) 22(v),44(v),123(g),127(g) 135(g) 13. BD ( 1) C 13 - H 14 1.99118 -0.71142 127(v) 14. BD ( 1) C 13 - H 15 1.99118 -0.71142 123(v) 15. BD ( 1) C 13 - H 16 1.99118 -0.71142 131(v) 16. BD ( 1) C 13 - N 17 1.98452 -0.90687 67(v),122(v),126(v),130(v) 44(v),22(v),123(g),127(g) 131(g) 17. CR ( 1) C 1 1.99946 -10.29152 32(v),36(v),40(v) 18. CR ( 1) C 5 1.99946 -10.29152 54(v),58(v),62(v) 19. CR ( 1) C 9 1.99946 -10.29152 76(v),80(v),84(v) 20. CR ( 1) C 13 1.99946 -10.29152 98(v),102(v),106(v) 21. CR ( 1) N 17 1.99950 -14.47989 24(v),46(v),68(v),90(v) 22. RY*( 1) C 1 0.00304 0.69103 23. RY*( 2) C 1 0.00304 0.69103 24. RY*( 3) C 1 0.00145 0.91435 25. RY*( 4) C 1 0.00027 0.83222 26. RY*( 5) C 1 0.00001 2.16130 27. RY*( 6) C 1 0.00001 2.16120 28. RY*( 7) C 1 0.00001 2.15992 29. RY*( 8) C 1 0.00001 1.83152 30. RY*( 9) C 1 0.00001 1.83151 31. RY*( 10) C 1 0.00000 3.88486 32. RY*( 1) H 2 0.00050 0.46983 33. RY*( 2) H 2 0.00006 2.17032 34. RY*( 3) H 2 0.00005 2.15984 35. RY*( 4) H 2 0.00000 2.77215 36. RY*( 1) H 3 0.00050 0.46983 37. RY*( 2) H 3 0.00006 2.17032 38. RY*( 3) H 3 0.00005 2.15984 39. RY*( 4) H 3 0.00000 2.77215 40. RY*( 1) H 4 0.00050 0.46983 41. RY*( 2) H 4 0.00006 2.17032 42. RY*( 3) H 4 0.00005 2.15984 43. RY*( 4) H 4 0.00000 2.77215 44. RY*( 1) C 5 0.00304 0.69103 45. RY*( 2) C 5 0.00304 0.69103 46. RY*( 3) C 5 0.00145 0.91435 47. RY*( 4) C 5 0.00027 0.83222 48. RY*( 5) C 5 0.00001 2.16130 49. RY*( 6) C 5 0.00001 2.16120 50. RY*( 7) C 5 0.00001 2.15992 51. RY*( 8) C 5 0.00001 1.83152 52. RY*( 9) C 5 0.00001 1.83151 53. RY*( 10) C 5 0.00000 3.88486 54. RY*( 1) H 6 0.00050 0.46983 55. RY*( 2) H 6 0.00006 2.17032 56. RY*( 3) H 6 0.00005 2.15984 57. RY*( 4) H 6 0.00000 2.77215 58. RY*( 1) H 7 0.00050 0.46983 59. RY*( 2) H 7 0.00006 2.17032 60. RY*( 3) H 7 0.00005 2.15984 61. RY*( 4) H 7 0.00000 2.77215 62. RY*( 1) H 8 0.00050 0.46983 63. RY*( 2) H 8 0.00006 2.17032 64. RY*( 3) H 8 0.00005 2.15984 65. RY*( 4) H 8 0.00000 2.77215 66. RY*( 1) C 9 0.00304 0.69103 67. RY*( 2) C 9 0.00304 0.69103 68. RY*( 3) C 9 0.00145 0.91435 69. RY*( 4) C 9 0.00027 0.83222 70. RY*( 5) C 9 0.00001 2.16130 71. RY*( 6) C 9 0.00001 2.16120 72. RY*( 7) C 9 0.00001 2.15992 73. RY*( 8) C 9 0.00001 1.83152 74. RY*( 9) C 9 0.00001 1.83151 75. RY*( 10) C 9 0.00000 3.88486 76. RY*( 1) H 10 0.00050 0.46983 77. RY*( 2) H 10 0.00006 2.17032 78. RY*( 3) H 10 0.00005 2.15984 79. RY*( 4) H 10 0.00000 2.77215 80. RY*( 1) H 11 0.00050 0.46983 81. RY*( 2) H 11 0.00006 2.17032 82. RY*( 3) H 11 0.00005 2.15984 83. RY*( 4) H 11 0.00000 2.77215 84. RY*( 1) H 12 0.00050 0.46983 85. RY*( 2) H 12 0.00006 2.17032 86. RY*( 3) H 12 0.00005 2.15984 87. RY*( 4) H 12 0.00000 2.77215 88. RY*( 1) C 13 0.00304 0.69103 89. RY*( 2) C 13 0.00304 0.69103 90. RY*( 3) C 13 0.00145 0.91435 91. RY*( 4) C 13 0.00027 0.83222 92. RY*( 5) C 13 0.00001 2.16130 93. RY*( 6) C 13 0.00001 2.16120 94. RY*( 7) C 13 0.00001 2.15992 95. RY*( 8) C 13 0.00001 1.83152 96. RY*( 9) C 13 0.00001 1.83151 97. RY*( 10) C 13 0.00000 3.88486 98. RY*( 1) H 14 0.00050 0.46983 99. RY*( 2) H 14 0.00006 2.17032 100. RY*( 3) H 14 0.00005 2.15984 101. RY*( 4) H 14 0.00000 2.77215 102. RY*( 1) H 15 0.00050 0.46983 103. RY*( 2) H 15 0.00006 2.17032 104. RY*( 3) H 15 0.00005 2.15984 105. RY*( 4) H 15 0.00000 2.77215 106. RY*( 1) H 16 0.00050 0.46983 107. RY*( 2) H 16 0.00006 2.17032 108. RY*( 3) H 16 0.00005 2.15984 109. RY*( 4) H 16 0.00000 2.77215 110. RY*( 1) N 17 0.00070 1.71275 111. RY*( 2) N 17 0.00070 1.71275 112. RY*( 3) N 17 0.00062 1.57222 113. RY*( 4) N 17 0.00058 2.12472 114. RY*( 5) N 17 0.00058 2.12472 115. RY*( 6) N 17 0.00058 2.12472 116. RY*( 7) N 17 0.00022 0.78943 117. RY*( 8) N 17 0.00022 0.78943 118. RY*( 9) N 17 0.00022 0.78943 119. RY*( 10) N 17 0.00000 3.84429 120. BD*( 1) C 1 - H 2 0.00459 0.27785 121. BD*( 1) C 1 - H 3 0.00459 0.27785 122. BD*( 1) C 1 - H 4 0.00459 0.27785 123. BD*( 1) C 1 - N 17 0.01803 0.06153 124. BD*( 1) C 5 - H 6 0.00459 0.27785 125. BD*( 1) C 5 - H 7 0.00459 0.27785 126. BD*( 1) C 5 - H 8 0.00459 0.27785 127. BD*( 1) C 5 - N 17 0.01803 0.06153 128. BD*( 1) C 9 - H 10 0.00459 0.27785 129. BD*( 1) C 9 - H 11 0.00459 0.27785 130. BD*( 1) C 9 - H 12 0.00459 0.27785 131. BD*( 1) C 9 - N 17 0.01803 0.06153 132. BD*( 1) C 13 - H 14 0.00459 0.27785 133. BD*( 1) C 13 - H 15 0.00459 0.27785 134. BD*( 1) C 13 - H 16 0.00459 0.27785 135. BD*( 1) C 13 - N 17 0.01803 0.06153 ------------------------------- Total Lewis 41.82964 ( 99.5944%) Valence non-Lewis 0.12715 ( 0.3027%) Rydberg non-Lewis 0.04320 ( 0.1029%) ------------------------------- 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 -0.000051840 2 1 0.000000000 -0.000049031 0.000040858 3 1 0.000042462 0.000024516 0.000040858 4 1 -0.000042462 0.000024516 0.000040858 5 6 0.000000000 0.000048875 0.000017280 6 1 0.000042462 -0.000030350 -0.000036733 7 1 0.000000000 -0.000054865 0.000032607 8 1 -0.000042462 -0.000030350 -0.000036733 9 6 -0.000042327 -0.000024438 0.000017280 10 1 0.000047515 0.000027433 0.000032607 11 1 0.000047515 -0.000021598 -0.000036733 12 1 0.000005053 0.000051948 -0.000036733 13 6 0.000042327 -0.000024438 0.000017280 14 1 -0.000047515 -0.000021598 -0.000036733 15 1 -0.000047515 0.000027433 0.000032607 16 1 -0.000005053 0.000051948 -0.000036733 17 7 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054865 RMS 0.000034194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070735 RMS 0.000036725 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00244 0.00244 0.00244 0.00244 0.04745 Eigenvalues --- 0.04745 0.04745 0.05832 0.05832 0.05832 Eigenvalues --- 0.05832 0.05832 0.05832 0.05832 0.05832 Eigenvalues --- 0.14390 0.14390 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 0.31405 Eigenvalues --- 0.31405 0.31405 0.31405 0.34796 0.34796 Eigenvalues --- 0.34796 0.34796 0.34796 0.34796 0.34796 Eigenvalues --- 0.34796 0.34796 0.34796 0.34796 0.34796 RFO step: Lambda=-5.85317454D-07 EMin= 2.43924847D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00036768 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 9.03D-09 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06008 -0.00003 0.00000 -0.00010 -0.00010 2.05998 R2 2.06008 -0.00003 0.00000 -0.00010 -0.00010 2.05998 R3 2.06008 -0.00003 0.00000 -0.00010 -0.00010 2.05998 R4 2.85245 0.00007 0.00000 0.00023 0.00023 2.85268 R5 2.06008 -0.00003 0.00000 -0.00010 -0.00010 2.05998 R6 2.06008 -0.00003 0.00000 -0.00010 -0.00010 2.05998 R7 2.06008 -0.00003 0.00000 -0.00010 -0.00010 2.05998 R8 2.85245 0.00007 0.00000 0.00023 0.00023 2.85268 R9 2.06008 -0.00003 0.00000 -0.00010 -0.00010 2.05998 R10 2.06008 -0.00003 0.00000 -0.00010 -0.00010 2.05998 R11 2.06008 -0.00003 0.00000 -0.00010 -0.00010 2.05998 R12 2.85245 0.00007 0.00000 0.00023 0.00023 2.85268 R13 2.06008 -0.00003 0.00000 -0.00010 -0.00010 2.05998 R14 2.06008 -0.00003 0.00000 -0.00010 -0.00010 2.05998 R15 2.06008 -0.00003 0.00000 -0.00010 -0.00010 2.05998 R16 2.85245 0.00007 0.00000 0.00023 0.00023 2.85268 A1 1.92064 -0.00006 0.00000 -0.00035 -0.00035 1.92029 A2 1.92064 -0.00006 0.00000 -0.00035 -0.00035 1.92029 A3 1.90052 0.00006 0.00000 0.00036 0.00036 1.90087 A4 1.92064 -0.00006 0.00000 -0.00035 -0.00035 1.92029 A5 1.90052 0.00006 0.00000 0.00036 0.00036 1.90087 A6 1.90052 0.00006 0.00000 0.00036 0.00036 1.90087 A7 1.92064 -0.00006 0.00000 -0.00035 -0.00035 1.92029 A8 1.92064 -0.00006 0.00000 -0.00035 -0.00035 1.92029 A9 1.90052 0.00006 0.00000 0.00036 0.00036 1.90087 A10 1.92064 -0.00006 0.00000 -0.00035 -0.00035 1.92029 A11 1.90052 0.00006 0.00000 0.00036 0.00036 1.90087 A12 1.90052 0.00006 0.00000 0.00036 0.00036 1.90087 A13 1.92064 -0.00006 0.00000 -0.00035 -0.00035 1.92029 A14 1.92064 -0.00006 0.00000 -0.00035 -0.00035 1.92029 A15 1.90052 0.00006 0.00000 0.00036 0.00036 1.90087 A16 1.92064 -0.00006 0.00000 -0.00035 -0.00035 1.92029 A17 1.90052 0.00006 0.00000 0.00036 0.00036 1.90087 A18 1.90052 0.00006 0.00000 0.00036 0.00036 1.90087 A19 1.92064 -0.00006 0.00000 -0.00035 -0.00035 1.92029 A20 1.92064 -0.00006 0.00000 -0.00035 -0.00035 1.92029 A21 1.90052 0.00006 0.00000 0.00036 0.00036 1.90087 A22 1.92064 -0.00006 0.00000 -0.00035 -0.00035 1.92029 A23 1.90052 0.00006 0.00000 0.00036 0.00036 1.90087 A24 1.90052 0.00006 0.00000 0.00036 0.00036 1.90087 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D3 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.000071 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.000952 0.001800 YES RMS Displacement 0.000368 0.001200 YES Predicted change in Energy=-2.926587D-07 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) 1.5095 -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) 1.5095 -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) 1.5095 -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) 1.5095 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 110.0446 -DE/DX = -0.0001 ! ! A2 A(2,1,4) 110.0446 -DE/DX = -0.0001 ! ! A3 A(2,1,17) 108.8915 -DE/DX = 0.0001 ! ! A4 A(3,1,4) 110.0446 -DE/DX = -0.0001 ! ! A5 A(3,1,17) 108.8915 -DE/DX = 0.0001 ! ! A6 A(4,1,17) 108.8915 -DE/DX = 0.0001 ! ! A7 A(6,5,7) 110.0446 -DE/DX = -0.0001 ! ! A8 A(6,5,8) 110.0446 -DE/DX = -0.0001 ! ! A9 A(6,5,17) 108.8915 -DE/DX = 0.0001 ! ! A10 A(7,5,8) 110.0446 -DE/DX = -0.0001 ! ! A11 A(7,5,17) 108.8915 -DE/DX = 0.0001 ! ! A12 A(8,5,17) 108.8915 -DE/DX = 0.0001 ! ! A13 A(10,9,11) 110.0446 -DE/DX = -0.0001 ! ! A14 A(10,9,12) 110.0446 -DE/DX = -0.0001 ! ! A15 A(10,9,17) 108.8915 -DE/DX = 0.0001 ! ! A16 A(11,9,12) 110.0446 -DE/DX = -0.0001 ! ! A17 A(11,9,17) 108.8915 -DE/DX = 0.0001 ! ! A18 A(12,9,17) 108.8915 -DE/DX = 0.0001 ! ! A19 A(14,13,15) 110.0446 -DE/DX = -0.0001 ! ! A20 A(14,13,16) 110.0446 -DE/DX = -0.0001 ! ! A21 A(14,13,17) 108.8915 -DE/DX = 0.0001 ! ! A22 A(15,13,16) 110.0446 -DE/DX = -0.0001 ! ! A23 A(15,13,17) 108.8915 -DE/DX = 0.0001 ! ! A24 A(16,13,17) 108.8915 -DE/DX = 0.0001 ! ! 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) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,17,9) 60.0 -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) 180.0 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) 60.0 -DE/DX = 0.0 ! ! D7 D(4,1,17,5) 60.0 -DE/DX = 0.0 ! ! D8 D(4,1,17,9) -60.0 -DE/DX = 0.0 ! ! D9 D(4,1,17,13) 180.0 -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 1.509453 2 1 0 0.000000 1.031424 1.862418 3 1 0 -0.893240 -0.515712 1.862418 4 1 0 0.893240 -0.515712 1.862418 5 6 0 0.000000 -1.423126 -0.503151 6 1 0 -0.893240 -1.927809 -0.134588 7 1 0 0.000000 -1.412097 -1.593242 8 1 0 0.893240 -1.927809 -0.134588 9 6 0 1.232463 0.711563 -0.503151 10 1 0 1.222912 0.706048 -1.593242 11 1 0 1.222912 1.737473 -0.134588 12 1 0 2.116151 0.190336 -0.134588 13 6 0 -1.232463 0.711563 -0.503151 14 1 0 -1.222912 1.737473 -0.134588 15 1 0 -1.222912 0.706048 -1.593242 16 1 0 -2.116151 0.190336 -0.134588 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090147 0.000000 3 H 1.090147 1.786479 0.000000 4 H 1.090147 1.786479 1.786479 0.000000 5 C 2.464927 3.408920 2.686484 2.686484 0.000000 6 H 2.686484 3.680078 2.445823 3.028788 1.090147 7 H 3.408920 4.232303 3.680078 3.680078 1.090147 8 H 2.686484 3.680078 3.028788 2.445823 1.090147 9 C 2.464927 2.686484 3.408920 2.686484 2.464927 10 H 3.408920 3.680078 4.232303 3.680078 2.686484 11 H 2.686484 2.445823 3.680078 3.028788 3.408920 12 H 2.686484 3.028788 3.680078 2.445823 2.686484 13 C 2.464927 2.686484 2.686484 3.408920 2.464927 14 H 2.686484 2.445823 3.028788 3.680078 3.408920 15 H 3.408920 3.680078 3.680078 4.232303 2.686484 16 H 2.686484 3.028788 2.445823 3.680078 2.686484 17 N 1.509453 2.128952 2.128952 2.128952 1.509453 6 7 8 9 10 6 H 0.000000 7 H 1.786479 0.000000 8 H 1.786479 1.786479 0.000000 9 C 3.408920 2.686484 2.686484 0.000000 10 H 3.680078 2.445823 3.028788 1.090147 0.000000 11 H 4.232303 3.680078 3.680078 1.090147 1.786479 12 H 3.680078 3.028788 2.445823 1.090147 1.786479 13 C 2.686484 2.686484 3.408920 2.464927 2.686484 14 H 3.680078 3.680078 4.232303 2.686484 3.028788 15 H 3.028788 2.445823 3.680078 2.686484 2.445823 16 H 2.445823 3.028788 3.680078 3.408920 3.680078 17 N 2.128952 2.128952 2.128952 1.509453 2.128952 11 12 13 14 15 11 H 0.000000 12 H 1.786479 0.000000 13 C 2.686484 3.408920 0.000000 14 H 2.445823 3.680078 1.090147 0.000000 15 H 3.028788 3.680078 1.090147 1.786479 0.000000 16 H 3.680078 4.232303 1.090147 1.786479 1.786479 17 N 2.128952 2.128952 1.509453 2.128952 2.128952 16 17 16 H 0.000000 17 N 2.128952 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 0.871483 0.871483 0.871483 2 1 0 1.496345 1.496345 0.233113 3 1 0 0.233113 1.496345 1.496345 4 1 0 1.496345 0.233113 1.496345 5 6 0 -0.871483 -0.871483 0.871483 6 1 0 -1.496345 -0.233113 1.496345 7 1 0 -1.496345 -1.496345 0.233113 8 1 0 -0.233113 -1.496345 1.496345 9 6 0 0.871483 -0.871483 -0.871483 10 1 0 0.233113 -1.496345 -1.496345 11 1 0 1.496345 -0.233113 -1.496345 12 1 0 1.496345 -1.496345 -0.233113 13 6 0 -0.871483 0.871483 -0.871483 14 1 0 -0.233113 1.496345 -1.496345 15 1 0 -1.496345 0.233113 -1.496345 16 1 0 -1.496345 1.496345 -0.233113 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6172900 4.6172900 4.6172900 1|1| IMPERIAL COLLEGE-SKCH-135-021|FOpt|RB3LYP|6-31G(d,p)|C4H12N1(1+)| CMB1517|16-May-2019|0||# opt b3lyp/6-31g(d,p) pop=(nbo,full) geom=conn ectivity||CMBNCH3-Sym-Td-opt||1,1|C,0.0000000001,0.0000000039,1.509453 16|H,0.,1.03142429,1.86241831|H,-0.8932396332,-0.5157121384,1.86241831 26|H,0.8932396335,-0.5157121382,1.8624183125|C,0.0000000001,-1.4231260 852,-0.5031510491|H,-0.8932396332,-1.9278088687,-0.1345880278|H,0.0000 000001,-1.4120967282,-1.5932422418|H,0.8932396335,-1.9278088685,-0.134 5880279|C,1.232463343,0.7115630436,-0.5031510527|H,1.222911638,0.70604 83624,-1.5932422454|H,1.222911638,1.7374726503,-0.1345880339|H,2.11615 12715,0.1903362221,-0.1345880314|C,-1.2324633432,0.7115630433,-0.50315 10526|H,-1.2229116383,1.7374726501,-0.1345880338|H,-1.2229116383,0.706 0483621,-1.5932422453|H,-2.1161512715,0.1903362217,-0.1345880312|N,0., 0.0000000014,0.0000000014||Version=EM64W-G09RevD.01|State=1-A1|HF=-214 .1813268|RMSD=2.161e-009|RMSF=3.419e-005|Dipole=0.,0.,0.|Quadrupole=0. ,0.,0.,0.,0.,0.|PG=TD [O(N1),4C3(C1),6SGD(H2)]||@ HE THAT FOLLOWS NATURE IS NEVER LOST. -- BACON Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu May 16 15:01:09 2019.