Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4472. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 09-May-2019 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\xc2017\Desktop\com lab\NH4+_2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------- NH4+ OPT -------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0.87147 0.87147 0.87147 H 1.49632 0.23306 1.49632 H 1.49632 1.49632 0.23306 H 0.23306 1.49632 1.49632 C -0.87147 -0.87147 0.87147 H -1.49632 -0.23306 1.49632 H -1.49632 -1.49632 0.23306 H -0.23306 -1.49632 1.49632 C -0.87147 0.87147 -0.87147 H -0.23306 1.49632 -1.49632 H -1.49632 0.23306 -1.49632 H -1.49632 1.49632 -0.23306 C 0.87147 -0.87147 -0.87147 H 0.23306 -1.49632 -1.49632 H 1.49632 -0.23306 -1.49632 H 1.49632 -1.49632 -0.23306 N 0. 0. 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0902 estimate D2E/DX2 ! ! R2 R(1,3) 1.0902 estimate D2E/DX2 ! ! R3 R(1,4) 1.0902 estimate D2E/DX2 ! ! R4 R(1,17) 1.5094 estimate D2E/DX2 ! ! R5 R(5,6) 1.0902 estimate D2E/DX2 ! ! R6 R(5,7) 1.0902 estimate D2E/DX2 ! ! R7 R(5,8) 1.0902 estimate D2E/DX2 ! ! R8 R(5,17) 1.5094 estimate D2E/DX2 ! ! R9 R(9,10) 1.0902 estimate D2E/DX2 ! ! R10 R(9,11) 1.0902 estimate D2E/DX2 ! ! R11 R(9,12) 1.0902 estimate D2E/DX2 ! ! R12 R(9,17) 1.5094 estimate D2E/DX2 ! ! R13 R(13,14) 1.0902 estimate D2E/DX2 ! ! R14 R(13,15) 1.0902 estimate D2E/DX2 ! ! R15 R(13,16) 1.0902 estimate D2E/DX2 ! ! R16 R(13,17) 1.5094 estimate D2E/DX2 ! ! A1 A(2,1,3) 110.0461 estimate D2E/DX2 ! ! A2 A(2,1,4) 110.0461 estimate D2E/DX2 ! ! A3 A(2,1,17) 108.8901 estimate D2E/DX2 ! ! A4 A(3,1,4) 110.0461 estimate D2E/DX2 ! ! A5 A(3,1,17) 108.8901 estimate D2E/DX2 ! ! A6 A(4,1,17) 108.8901 estimate D2E/DX2 ! ! A7 A(6,5,7) 110.0461 estimate D2E/DX2 ! ! A8 A(6,5,8) 110.0461 estimate D2E/DX2 ! ! A9 A(6,5,17) 108.8901 estimate D2E/DX2 ! ! A10 A(7,5,8) 110.0461 estimate D2E/DX2 ! ! A11 A(7,5,17) 108.8901 estimate D2E/DX2 ! ! A12 A(8,5,17) 108.8901 estimate D2E/DX2 ! ! A13 A(10,9,11) 110.0461 estimate D2E/DX2 ! ! A14 A(10,9,12) 110.0461 estimate D2E/DX2 ! ! A15 A(10,9,17) 108.8901 estimate D2E/DX2 ! ! A16 A(11,9,12) 110.0461 estimate D2E/DX2 ! ! A17 A(11,9,17) 108.8901 estimate D2E/DX2 ! ! A18 A(12,9,17) 108.8901 estimate D2E/DX2 ! ! A19 A(14,13,15) 110.0461 estimate D2E/DX2 ! ! A20 A(14,13,16) 110.0461 estimate D2E/DX2 ! ! A21 A(14,13,17) 108.8901 estimate D2E/DX2 ! ! A22 A(15,13,16) 110.0461 estimate D2E/DX2 ! ! A23 A(15,13,17) 108.8901 estimate D2E/DX2 ! ! A24 A(16,13,17) 108.8901 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) 180.0 estimate D2E/DX2 ! ! D5 D(3,1,17,9) -60.0 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) -60.0 estimate D2E/DX2 ! ! D12 D(6,5,17,13) 180.0 estimate D2E/DX2 ! ! D13 D(7,5,17,1) 180.0 estimate D2E/DX2 ! ! D14 D(7,5,17,9) 60.0 estimate D2E/DX2 ! ! D15 D(7,5,17,13) -60.0 estimate D2E/DX2 ! ! D16 D(8,5,17,1) -60.0 estimate D2E/DX2 ! ! D17 D(8,5,17,9) 180.0 estimate D2E/DX2 ! ! D18 D(8,5,17,13) 60.0 estimate D2E/DX2 ! ! D19 D(10,9,17,1) 60.0 estimate D2E/DX2 ! ! D20 D(10,9,17,5) 180.0 estimate D2E/DX2 ! ! D21 D(10,9,17,13) -60.0 estimate D2E/DX2 ! ! D22 D(11,9,17,1) 180.0 estimate D2E/DX2 ! ! D23 D(11,9,17,5) -60.0 estimate D2E/DX2 ! ! D24 D(11,9,17,13) 60.0 estimate D2E/DX2 ! ! D25 D(12,9,17,1) -60.0 estimate D2E/DX2 ! ! D26 D(12,9,17,5) 60.0 estimate D2E/DX2 ! ! D27 D(12,9,17,13) 180.0 estimate D2E/DX2 ! ! D28 D(14,13,17,1) 180.0 estimate D2E/DX2 ! ! D29 D(14,13,17,5) 60.0 estimate D2E/DX2 ! ! D30 D(14,13,17,9) -60.0 estimate D2E/DX2 ! ! D31 D(15,13,17,1) -60.0 estimate D2E/DX2 ! ! D32 D(15,13,17,5) 180.0 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 0.871465 0.871465 0.871465 2 1 0 1.496324 0.233064 1.496324 3 1 0 1.496324 1.496324 0.233064 4 1 0 0.233064 1.496324 1.496324 5 6 0 -0.871465 -0.871465 0.871465 6 1 0 -1.496324 -0.233064 1.496324 7 1 0 -1.496324 -1.496324 0.233064 8 1 0 -0.233064 -1.496324 1.496324 9 6 0 -0.871465 0.871465 -0.871465 10 1 0 -0.233064 1.496324 -1.496324 11 1 0 -1.496324 0.233064 -1.496324 12 1 0 -1.496324 1.496324 -0.233064 13 6 0 0.871465 -0.871465 -0.871465 14 1 0 0.233064 -1.496324 -1.496324 15 1 0 1.496324 -0.233064 -1.496324 16 1 0 1.496324 -1.496324 -0.233064 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090162 0.000000 3 H 1.090162 1.786519 0.000000 4 H 1.090162 1.786519 1.786519 0.000000 5 C 2.464875 2.686421 3.408872 2.686421 0.000000 6 H 2.686421 3.028732 3.680020 2.445724 1.090162 7 H 3.408872 3.680020 4.232243 3.680020 1.090162 8 H 2.686421 2.445724 3.680020 3.028732 1.090162 9 C 2.464875 3.408872 2.686421 2.686421 2.464875 10 H 2.686421 3.680020 2.445724 3.028732 3.408872 11 H 3.408872 4.232243 3.680020 3.680020 2.686421 12 H 2.686421 3.680020 3.028732 2.445724 2.686421 13 C 2.464875 2.686421 2.686421 3.408872 2.464875 14 H 3.408872 3.680020 3.680020 4.232243 2.686421 15 H 2.686421 3.028732 2.445724 3.680020 3.408872 16 H 2.686421 2.445724 3.028732 3.680020 2.686421 17 N 1.509422 2.128918 2.128918 2.128918 1.509422 6 7 8 9 10 6 H 0.000000 7 H 1.786519 0.000000 8 H 1.786519 1.786519 0.000000 9 C 2.686421 2.686421 3.408872 0.000000 10 H 3.680020 3.680020 4.232243 1.090162 0.000000 11 H 3.028732 2.445724 3.680020 1.090162 1.786519 12 H 2.445724 3.028732 3.680020 1.090162 1.786519 13 C 3.408872 2.686421 2.686421 2.464875 2.686421 14 H 3.680020 2.445724 3.028732 2.686421 3.028732 15 H 4.232243 3.680020 3.680020 2.686421 2.445724 16 H 3.680020 3.028732 2.445724 3.408872 3.680020 17 N 2.128918 2.128918 2.128918 1.509422 2.128918 11 12 13 14 15 11 H 0.000000 12 H 1.786519 0.000000 13 C 2.686421 3.408872 0.000000 14 H 2.445724 3.680020 1.090162 0.000000 15 H 3.028732 3.680020 1.090162 1.786519 0.000000 16 H 3.680020 4.232243 1.090162 1.786519 1.786519 17 N 2.128918 2.128918 1.509422 2.128918 2.128918 16 17 16 H 0.000000 17 N 2.128918 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 0.871465 0.871465 0.871465 2 1 0 1.496324 0.233064 1.496324 3 1 0 1.496324 1.496324 0.233064 4 1 0 0.233064 1.496324 1.496324 5 6 0 -0.871465 -0.871465 0.871465 6 1 0 -1.496324 -0.233064 1.496324 7 1 0 -1.496324 -1.496324 0.233064 8 1 0 -0.233064 -1.496324 1.496324 9 6 0 -0.871465 0.871465 -0.871465 10 1 0 -0.233064 1.496324 -1.496324 11 1 0 -1.496324 0.233064 -1.496324 12 1 0 -1.496324 1.496324 -0.233064 13 6 0 0.871465 -0.871465 -0.871465 14 1 0 0.233064 -1.496324 -1.496324 15 1 0 1.496324 -0.233064 -1.496324 16 1 0 1.496324 -1.496324 -0.233064 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174688 4.6174688 4.6174688 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 213.0907863579 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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (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) = -214.181284202 A.U. after 12 cycles NFock= 12 Conv=0.78D-09 -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 -- -14.64880 -10.41434 -10.41434 -10.41434 -10.41432 Alpha occ. eigenvalues -- -1.19646 -0.92556 -0.92556 -0.92556 -0.80746 Alpha occ. eigenvalues -- -0.69896 -0.69896 -0.69896 -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 -- -0.13302 -0.06862 -0.06663 -0.06663 -0.06663 Alpha virt. eigenvalues -- -0.02631 -0.02631 -0.02631 -0.01162 -0.01162 Alpha virt. eigenvalues -- -0.00425 -0.00425 -0.00425 0.03887 0.03887 Alpha virt. eigenvalues -- 0.03887 0.29165 0.29165 0.29165 0.29680 Alpha virt. eigenvalues -- 0.29680 0.37131 0.44844 0.44844 0.44844 Alpha virt. eigenvalues -- 0.54824 0.54824 0.54824 0.62480 0.62480 Alpha virt. eigenvalues -- 0.62480 0.67852 0.67852 0.67852 0.67968 Alpha virt. eigenvalues -- 0.73002 0.73118 0.73118 0.73118 0.73826 Alpha virt. eigenvalues -- 0.73826 0.77916 0.77916 0.77916 1.03590 Alpha virt. eigenvalues -- 1.03590 1.27496 1.27496 1.27496 1.30285 Alpha virt. eigenvalues -- 1.30285 1.30285 1.58818 1.61880 1.61880 Alpha virt. eigenvalues -- 1.61880 1.63903 1.63903 1.69276 1.69276 Alpha virt. eigenvalues -- 1.69276 1.82226 1.82226 1.82226 1.83660 Alpha virt. eigenvalues -- 1.86858 1.86858 1.86858 1.90598 1.91321 Alpha virt. eigenvalues -- 1.91321 1.91321 1.92364 1.92364 2.10498 Alpha virt. eigenvalues -- 2.10498 2.10498 2.21821 2.21821 2.21821 Alpha virt. eigenvalues -- 2.40722 2.40722 2.44141 2.44141 2.44141 Alpha virt. eigenvalues -- 2.47239 2.47842 2.47842 2.47842 2.66409 Alpha virt. eigenvalues -- 2.66409 2.66409 2.71267 2.71267 2.75277 Alpha virt. eigenvalues -- 2.75277 2.75277 2.95984 3.03762 3.03762 Alpha virt. eigenvalues -- 3.03762 3.20525 3.20525 3.20525 3.23327 Alpha virt. eigenvalues -- 3.23327 3.23327 3.32453 3.32453 3.96324 Alpha virt. eigenvalues -- 4.31130 4.33175 4.33175 4.33175 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928675 0.390122 0.390122 0.390122 -0.045922 -0.002990 2 H 0.390122 0.499897 -0.023036 -0.023036 -0.002990 -0.000389 3 H 0.390122 -0.023036 0.499897 -0.023036 0.003862 0.000010 4 H 0.390122 -0.023036 -0.023036 0.499897 -0.002990 0.003156 5 C -0.045922 -0.002990 0.003862 -0.002990 4.928675 0.390122 6 H -0.002990 -0.000389 0.000010 0.003156 0.390122 0.499897 7 H 0.003862 0.000010 -0.000192 0.000010 0.390122 -0.023036 8 H -0.002990 0.003156 0.000010 -0.000389 0.390122 -0.023036 9 C -0.045922 0.003862 -0.002990 -0.002990 -0.045922 -0.002990 10 H -0.002990 0.000010 0.003156 -0.000389 0.003862 0.000010 11 H 0.003862 -0.000192 0.000010 0.000010 -0.002990 -0.000389 12 H -0.002990 0.000010 -0.000389 0.003156 -0.002990 0.003156 13 C -0.045922 -0.002990 -0.002990 0.003862 -0.045922 0.003862 14 H 0.003862 0.000010 0.000010 -0.000192 -0.002990 0.000010 15 H -0.002990 -0.000389 0.003156 0.000010 0.003862 -0.000192 16 H -0.002990 0.003156 -0.000389 0.000010 -0.002990 0.000010 17 N 0.240680 -0.028839 -0.028839 -0.028839 0.240680 -0.028839 7 8 9 10 11 12 1 C 0.003862 -0.002990 -0.045922 -0.002990 0.003862 -0.002990 2 H 0.000010 0.003156 0.003862 0.000010 -0.000192 0.000010 3 H -0.000192 0.000010 -0.002990 0.003156 0.000010 -0.000389 4 H 0.000010 -0.000389 -0.002990 -0.000389 0.000010 0.003156 5 C 0.390122 0.390122 -0.045922 0.003862 -0.002990 -0.002990 6 H -0.023036 -0.023036 -0.002990 0.000010 -0.000389 0.003156 7 H 0.499897 -0.023036 -0.002990 0.000010 0.003156 -0.000389 8 H -0.023036 0.499897 0.003862 -0.000192 0.000010 0.000010 9 C -0.002990 0.003862 4.928675 0.390122 0.390122 0.390122 10 H 0.000010 -0.000192 0.390122 0.499897 -0.023036 -0.023036 11 H 0.003156 0.000010 0.390122 -0.023036 0.499897 -0.023036 12 H -0.000389 0.000010 0.390122 -0.023036 -0.023036 0.499897 13 C -0.002990 -0.002990 -0.045922 -0.002990 -0.002990 0.003862 14 H 0.003156 -0.000389 -0.002990 -0.000389 0.003156 0.000010 15 H 0.000010 0.000010 -0.002990 0.003156 -0.000389 0.000010 16 H -0.000389 0.003156 0.003862 0.000010 0.000010 -0.000192 17 N -0.028839 -0.028839 0.240680 -0.028839 -0.028839 -0.028839 13 14 15 16 17 1 C -0.045922 0.003862 -0.002990 -0.002990 0.240680 2 H -0.002990 0.000010 -0.000389 0.003156 -0.028839 3 H -0.002990 0.000010 0.003156 -0.000389 -0.028839 4 H 0.003862 -0.000192 0.000010 0.000010 -0.028839 5 C -0.045922 -0.002990 0.003862 -0.002990 0.240680 6 H 0.003862 0.000010 -0.000192 0.000010 -0.028839 7 H -0.002990 0.003156 0.000010 -0.000389 -0.028839 8 H -0.002990 -0.000389 0.000010 0.003156 -0.028839 9 C -0.045922 -0.002990 -0.002990 0.003862 0.240680 10 H -0.002990 -0.000389 0.003156 0.000010 -0.028839 11 H -0.002990 0.003156 -0.000389 0.000010 -0.028839 12 H 0.003862 0.000010 0.000010 -0.000192 -0.028839 13 C 4.928675 0.390122 0.390122 0.390122 0.240680 14 H 0.390122 0.499897 -0.023036 -0.023036 -0.028839 15 H 0.390122 -0.023036 0.499897 -0.023036 -0.028839 16 H 0.390122 -0.023036 -0.023036 0.499897 -0.028839 17 N 0.240680 -0.028839 -0.028839 -0.028839 6.780471 Mulliken charges: 1 1 C -0.195604 2 H 0.181628 3 H 0.181628 4 H 0.181628 5 C -0.195604 6 H 0.181628 7 H 0.181628 8 H 0.181628 9 C -0.195604 10 H 0.181628 11 H 0.181628 12 H 0.181628 13 C -0.195604 14 H 0.181628 15 H 0.181628 16 H 0.181628 17 N -0.397120 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349280 5 C 0.349280 9 C 0.349280 13 C 0.349280 17 N -0.397120 Electronic spatial extent (au): = 447.1179 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= -25.8377 YY= -25.8377 ZZ= -25.8377 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= 0.9857 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.0900 YYYY= -181.0900 ZZZZ= -181.0900 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.9825 XXZZ= -53.9825 YYZZ= -53.9825 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.130907863579D+02 E-N=-9.116421834518D+02 KE= 2.120121001787D+02 Symmetry A KE= 8.621764662843D+01 Symmetry B1 KE= 4.193148451675D+01 Symmetry B2 KE= 4.193148451675D+01 Symmetry B3 KE= 4.193148451675D+01 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 0.000011858 0.000011858 0.000011858 2 1 -0.000002602 -0.000009205 -0.000002602 3 1 -0.000002602 -0.000002602 -0.000009205 4 1 -0.000009205 -0.000002602 -0.000002602 5 6 -0.000011858 -0.000011858 0.000011858 6 1 0.000002602 0.000009205 -0.000002602 7 1 0.000002602 0.000002602 -0.000009205 8 1 0.000009205 0.000002602 -0.000002602 9 6 -0.000011858 0.000011858 -0.000011858 10 1 0.000009205 -0.000002602 0.000002602 11 1 0.000002602 -0.000009205 0.000002602 12 1 0.000002602 -0.000002602 0.000009205 13 6 0.000011858 -0.000011858 -0.000011858 14 1 -0.000009205 0.000002602 0.000002602 15 1 -0.000002602 0.000009205 0.000002602 16 1 -0.000002602 0.000002602 0.000009205 17 7 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011858 RMS 0.000007497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010123 RMS 0.000005581 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 0.31409 Eigenvalues --- 0.31409 0.31409 0.31409 0.34794 0.34794 Eigenvalues --- 0.34794 0.34794 0.34794 0.34794 0.34794 Eigenvalues --- 0.34794 0.34794 0.34794 0.34794 0.34794 RFO step: Lambda=-1.54899397D-08 EMin= 2.44341553D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00005505 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.18D-08 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06011 0.00000 0.00000 0.00001 0.00001 2.06011 R2 2.06011 0.00000 0.00000 0.00001 0.00001 2.06011 R3 2.06011 0.00000 0.00000 0.00001 0.00001 2.06011 R4 2.85239 0.00000 0.00000 -0.00001 -0.00001 2.85238 R5 2.06011 0.00000 0.00000 0.00001 0.00001 2.06011 R6 2.06011 0.00000 0.00000 0.00001 0.00001 2.06011 R7 2.06011 0.00000 0.00000 0.00001 0.00001 2.06011 R8 2.85239 0.00000 0.00000 -0.00001 -0.00001 2.85238 R9 2.06011 0.00000 0.00000 0.00001 0.00001 2.06011 R10 2.06011 0.00000 0.00000 0.00001 0.00001 2.06011 R11 2.06011 0.00000 0.00000 0.00001 0.00001 2.06011 R12 2.85239 0.00000 0.00000 -0.00001 -0.00001 2.85238 R13 2.06011 0.00000 0.00000 0.00001 0.00001 2.06011 R14 2.06011 0.00000 0.00000 0.00001 0.00001 2.06011 R15 2.06011 0.00000 0.00000 0.00001 0.00001 2.06011 R16 2.85239 0.00000 0.00000 -0.00001 -0.00001 2.85238 A1 1.92067 0.00001 0.00000 0.00006 0.00006 1.92073 A2 1.92067 0.00001 0.00000 0.00006 0.00006 1.92073 A3 1.90049 -0.00001 0.00000 -0.00006 -0.00006 1.90043 A4 1.92067 0.00001 0.00000 0.00006 0.00006 1.92073 A5 1.90049 -0.00001 0.00000 -0.00006 -0.00006 1.90043 A6 1.90049 -0.00001 0.00000 -0.00006 -0.00006 1.90043 A7 1.92067 0.00001 0.00000 0.00006 0.00006 1.92073 A8 1.92067 0.00001 0.00000 0.00006 0.00006 1.92073 A9 1.90049 -0.00001 0.00000 -0.00006 -0.00006 1.90043 A10 1.92067 0.00001 0.00000 0.00006 0.00006 1.92073 A11 1.90049 -0.00001 0.00000 -0.00006 -0.00006 1.90043 A12 1.90049 -0.00001 0.00000 -0.00006 -0.00006 1.90043 A13 1.92067 0.00001 0.00000 0.00006 0.00006 1.92073 A14 1.92067 0.00001 0.00000 0.00006 0.00006 1.92073 A15 1.90049 -0.00001 0.00000 -0.00006 -0.00006 1.90043 A16 1.92067 0.00001 0.00000 0.00006 0.00006 1.92073 A17 1.90049 -0.00001 0.00000 -0.00006 -0.00006 1.90043 A18 1.90049 -0.00001 0.00000 -0.00006 -0.00006 1.90043 A19 1.92067 0.00001 0.00000 0.00006 0.00006 1.92073 A20 1.92067 0.00001 0.00000 0.00006 0.00006 1.92073 A21 1.90049 -0.00001 0.00000 -0.00006 -0.00006 1.90043 A22 1.92067 0.00001 0.00000 0.00006 0.00006 1.92073 A23 1.90049 -0.00001 0.00000 -0.00006 -0.00006 1.90043 A24 1.90049 -0.00001 0.00000 -0.00006 -0.00006 1.90043 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 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 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D15 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D16 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D19 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D24 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D25 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D26 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D30 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D31 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.000010 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000118 0.001800 YES RMS Displacement 0.000055 0.001200 YES Predicted change in Energy=-7.744970D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0902 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0902 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0902 -DE/DX = 0.0 ! ! R4 R(1,17) 1.5094 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0902 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0902 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0902 -DE/DX = 0.0 ! ! R8 R(5,17) 1.5094 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0902 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0902 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0902 -DE/DX = 0.0 ! ! R12 R(9,17) 1.5094 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0902 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0902 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0902 -DE/DX = 0.0 ! ! R16 R(13,17) 1.5094 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.0461 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.0461 -DE/DX = 0.0 ! ! A3 A(2,1,17) 108.8901 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.0461 -DE/DX = 0.0 ! ! A5 A(3,1,17) 108.8901 -DE/DX = 0.0 ! ! A6 A(4,1,17) 108.8901 -DE/DX = 0.0 ! ! A7 A(6,5,7) 110.0461 -DE/DX = 0.0 ! ! A8 A(6,5,8) 110.0461 -DE/DX = 0.0 ! ! A9 A(6,5,17) 108.8901 -DE/DX = 0.0 ! ! A10 A(7,5,8) 110.0461 -DE/DX = 0.0 ! ! A11 A(7,5,17) 108.8901 -DE/DX = 0.0 ! ! A12 A(8,5,17) 108.8901 -DE/DX = 0.0 ! ! A13 A(10,9,11) 110.0461 -DE/DX = 0.0 ! ! A14 A(10,9,12) 110.0461 -DE/DX = 0.0 ! ! A15 A(10,9,17) 108.8901 -DE/DX = 0.0 ! ! A16 A(11,9,12) 110.0461 -DE/DX = 0.0 ! ! A17 A(11,9,17) 108.8901 -DE/DX = 0.0 ! ! A18 A(12,9,17) 108.8901 -DE/DX = 0.0 ! ! A19 A(14,13,15) 110.0461 -DE/DX = 0.0 ! ! A20 A(14,13,16) 110.0461 -DE/DX = 0.0 ! ! A21 A(14,13,17) 108.8901 -DE/DX = 0.0 ! ! A22 A(15,13,16) 110.0461 -DE/DX = 0.0 ! ! A23 A(15,13,17) 108.8901 -DE/DX = 0.0 ! ! A24 A(16,13,17) 108.8901 -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) 180.0 -DE/DX = 0.0 ! ! D5 D(3,1,17,9) -60.0 -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) -60.0 -DE/DX = 0.0 ! ! D12 D(6,5,17,13) 180.0 -DE/DX = 0.0 ! ! D13 D(7,5,17,1) 180.0 -DE/DX = 0.0 ! ! D14 D(7,5,17,9) 60.0 -DE/DX = 0.0 ! ! D15 D(7,5,17,13) -60.0 -DE/DX = 0.0 ! ! D16 D(8,5,17,1) -60.0 -DE/DX = 0.0 ! ! D17 D(8,5,17,9) 180.0 -DE/DX = 0.0 ! ! D18 D(8,5,17,13) 60.0 -DE/DX = 0.0 ! ! D19 D(10,9,17,1) 60.0 -DE/DX = 0.0 ! ! D20 D(10,9,17,5) 180.0 -DE/DX = 0.0 ! ! D21 D(10,9,17,13) -60.0 -DE/DX = 0.0 ! ! D22 D(11,9,17,1) 180.0 -DE/DX = 0.0 ! ! D23 D(11,9,17,5) -60.0 -DE/DX = 0.0 ! ! D24 D(11,9,17,13) 60.0 -DE/DX = 0.0 ! ! D25 D(12,9,17,1) -60.0 -DE/DX = 0.0 ! ! D26 D(12,9,17,5) 60.0 -DE/DX = 0.0 ! ! D27 D(12,9,17,13) 180.0 -DE/DX = 0.0 ! ! D28 D(14,13,17,1) 180.0 -DE/DX = 0.0 ! ! D29 D(14,13,17,5) 60.0 -DE/DX = 0.0 ! ! D30 D(14,13,17,9) -60.0 -DE/DX = 0.0 ! ! D31 D(15,13,17,1) -60.0 -DE/DX = 0.0 ! ! D32 D(15,13,17,5) 180.0 -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 0.871465 0.871465 0.871465 2 1 0 1.496324 0.233064 1.496324 3 1 0 1.496324 1.496324 0.233064 4 1 0 0.233064 1.496324 1.496324 5 6 0 -0.871465 -0.871465 0.871465 6 1 0 -1.496324 -0.233064 1.496324 7 1 0 -1.496324 -1.496324 0.233064 8 1 0 -0.233064 -1.496324 1.496324 9 6 0 -0.871465 0.871465 -0.871465 10 1 0 -0.233064 1.496324 -1.496324 11 1 0 -1.496324 0.233064 -1.496324 12 1 0 -1.496324 1.496324 -0.233064 13 6 0 0.871465 -0.871465 -0.871465 14 1 0 0.233064 -1.496324 -1.496324 15 1 0 1.496324 -0.233064 -1.496324 16 1 0 1.496324 -1.496324 -0.233064 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090162 0.000000 3 H 1.090162 1.786519 0.000000 4 H 1.090162 1.786519 1.786519 0.000000 5 C 2.464875 2.686421 3.408872 2.686421 0.000000 6 H 2.686421 3.028732 3.680020 2.445724 1.090162 7 H 3.408872 3.680020 4.232243 3.680020 1.090162 8 H 2.686421 2.445724 3.680020 3.028732 1.090162 9 C 2.464875 3.408872 2.686421 2.686421 2.464875 10 H 2.686421 3.680020 2.445724 3.028732 3.408872 11 H 3.408872 4.232243 3.680020 3.680020 2.686421 12 H 2.686421 3.680020 3.028732 2.445724 2.686421 13 C 2.464875 2.686421 2.686421 3.408872 2.464875 14 H 3.408872 3.680020 3.680020 4.232243 2.686421 15 H 2.686421 3.028732 2.445724 3.680020 3.408872 16 H 2.686421 2.445724 3.028732 3.680020 2.686421 17 N 1.509422 2.128918 2.128918 2.128918 1.509422 6 7 8 9 10 6 H 0.000000 7 H 1.786519 0.000000 8 H 1.786519 1.786519 0.000000 9 C 2.686421 2.686421 3.408872 0.000000 10 H 3.680020 3.680020 4.232243 1.090162 0.000000 11 H 3.028732 2.445724 3.680020 1.090162 1.786519 12 H 2.445724 3.028732 3.680020 1.090162 1.786519 13 C 3.408872 2.686421 2.686421 2.464875 2.686421 14 H 3.680020 2.445724 3.028732 2.686421 3.028732 15 H 4.232243 3.680020 3.680020 2.686421 2.445724 16 H 3.680020 3.028732 2.445724 3.408872 3.680020 17 N 2.128918 2.128918 2.128918 1.509422 2.128918 11 12 13 14 15 11 H 0.000000 12 H 1.786519 0.000000 13 C 2.686421 3.408872 0.000000 14 H 2.445724 3.680020 1.090162 0.000000 15 H 3.028732 3.680020 1.090162 1.786519 0.000000 16 H 3.680020 4.232243 1.090162 1.786519 1.786519 17 N 2.128918 2.128918 1.509422 2.128918 2.128918 16 17 16 H 0.000000 17 N 2.128918 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 0.871465 0.871465 0.871465 2 1 0 1.496324 0.233064 1.496324 3 1 0 1.496324 1.496324 0.233064 4 1 0 0.233064 1.496324 1.496324 5 6 0 -0.871465 -0.871465 0.871465 6 1 0 -1.496324 -0.233064 1.496324 7 1 0 -1.496324 -1.496324 0.233064 8 1 0 -0.233064 -1.496324 1.496324 9 6 0 -0.871465 0.871465 -0.871465 10 1 0 -0.233064 1.496324 -1.496324 11 1 0 -1.496324 0.233064 -1.496324 12 1 0 -1.496324 1.496324 -0.233064 13 6 0 0.871465 -0.871465 -0.871465 14 1 0 0.233064 -1.496324 -1.496324 15 1 0 1.496324 -0.233064 -1.496324 16 1 0 1.496324 -1.496324 -0.233064 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174688 4.6174688 4.6174688 1|1| IMPERIAL COLLEGE-SKCH-135-015|FOpt|RB3LYP|6-31G(d,p)|C4H12N1(1+)| XC2017|09-May-2019|0||# opt b3lyp/6-31g(d,p) geom=connectivity integra l=grid=ultrafine||NH4+ OPT||1,1|C,0.871465,0.871465,0.871465|H,1.49632 4,0.233064,1.496324|H,1.496324,1.496324,0.233064|H,0.233064,1.496324,1 .496324|C,-0.871465,-0.871465,0.871465|H,-1.496324,-0.233064,1.496324| H,-1.496324,-1.496324,0.233064|H,-0.233064,-1.496324,1.496324|C,-0.871 465,0.871465,-0.871465|H,-0.233064,1.496324,-1.496324|H,-1.496324,0.23 3064,-1.496324|H,-1.496324,1.496324,-0.233064|C,0.871465,-0.871465,-0. 871465|H,0.233064,-1.496324,-1.496324|H,1.496324,-0.233064,-1.496324|H ,1.496324,-1.496324,-0.233064|N,0.,0.,0.||Version=EM64W-G09RevD.01|Sta te=1-A1|HF=-214.1812842|RMSD=7.770e-010|RMSF=7.497e-006|Dipole=0.,0.,0 .|Quadrupole=0.,0.,0.,0.,0.,0.|PG=TD [O(N1),4C3(C1),6SGD(H2)]||@ SCIENCE AT ITS BEST PROVIDES US WITH BETTER QUESTIONS, NOT ABSOLUTE ANSWERS -- NORMAN COUSINS, 1976 Job cpu time: 0 days 0 hours 0 minutes 21.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu May 09 14:33:00 2019.