Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 14468. 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\vc2217\Desktop\3RDYEARLAB\vc_nch3_opt_sym.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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0. 0. 1.50943 H 0.89326 -0.51572 1.86239 H 0. 1.03144 1.86239 H -0.89326 -0.51572 1.86239 C 0. -1.4231 -0.50314 H -0.89326 -1.92779 -0.13457 H 0. -1.41207 -1.59325 H 0.89326 -1.92779 -0.13457 C -1.23244 0.71155 -0.50314 H -1.22289 1.73748 -0.13457 H -1.22289 0.70603 -1.59325 H -2.11614 0.19031 -0.13457 C 1.23244 0.71155 -0.50314 H 1.22289 1.73748 -0.13457 H 2.11614 0.19031 -0.13457 H 1.22289 0.70603 -1.59325 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) 110.0449 estimate D2E/DX2 ! ! A2 A(2,1,4) 110.0449 estimate D2E/DX2 ! ! A3 A(2,1,17) 108.8913 estimate D2E/DX2 ! ! A4 A(3,1,4) 110.0449 estimate D2E/DX2 ! ! A5 A(3,1,17) 108.8913 estimate D2E/DX2 ! ! A6 A(4,1,17) 108.8913 estimate D2E/DX2 ! ! A7 A(6,5,7) 110.0449 estimate D2E/DX2 ! ! A8 A(6,5,8) 110.0449 estimate D2E/DX2 ! ! A9 A(6,5,17) 108.8913 estimate D2E/DX2 ! ! A10 A(7,5,8) 110.0449 estimate D2E/DX2 ! ! A11 A(7,5,17) 108.8913 estimate D2E/DX2 ! ! A12 A(8,5,17) 108.8913 estimate D2E/DX2 ! ! A13 A(10,9,11) 110.0449 estimate D2E/DX2 ! ! A14 A(10,9,12) 110.0449 estimate D2E/DX2 ! ! A15 A(10,9,17) 108.8913 estimate D2E/DX2 ! ! A16 A(11,9,12) 110.0449 estimate D2E/DX2 ! ! A17 A(11,9,17) 108.8913 estimate D2E/DX2 ! ! A18 A(12,9,17) 108.8913 estimate D2E/DX2 ! ! A19 A(14,13,15) 110.0449 estimate D2E/DX2 ! ! A20 A(14,13,16) 110.0449 estimate D2E/DX2 ! ! A21 A(14,13,17) 108.8913 estimate D2E/DX2 ! ! A22 A(15,13,16) 110.0449 estimate D2E/DX2 ! ! A23 A(15,13,17) 108.8913 estimate D2E/DX2 ! ! A24 A(16,13,17) 108.8913 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) -60.0 estimate D2E/DX2 ! ! D29 D(14,13,17,5) 180.0 estimate D2E/DX2 ! ! D30 D(14,13,17,9) 60.0 estimate D2E/DX2 ! ! D31 D(15,13,17,1) 60.0 estimate D2E/DX2 ! ! D32 D(15,13,17,5) -60.0 estimate D2E/DX2 ! ! D33 D(15,13,17,9) 180.0 estimate D2E/DX2 ! ! D34 D(16,13,17,1) 180.0 estimate D2E/DX2 ! ! D35 D(16,13,17,5) 60.0 estimate D2E/DX2 ! ! D36 D(16,13,17,9) -60.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 92 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.509428 2 1 0 0.893256 -0.515721 1.862394 3 1 0 0.000000 1.031443 1.862394 4 1 0 -0.893256 -0.515721 1.862394 5 6 0 0.000000 -1.423103 -0.503143 6 1 0 -0.893256 -1.927789 -0.134571 7 1 0 0.000000 -1.412068 -1.593252 8 1 0 0.893256 -1.927789 -0.134571 9 6 0 -1.232443 0.711551 -0.503143 10 1 0 -1.222887 1.737477 -0.134571 11 1 0 -1.222887 0.706034 -1.593252 12 1 0 -2.116142 0.190313 -0.134571 13 6 0 1.232443 0.711551 -0.503143 14 1 0 1.222887 1.737477 -0.134571 15 1 0 2.116142 0.190313 -0.134571 16 1 0 1.222887 0.706034 -1.593252 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090165 0.000000 3 H 1.090165 1.786511 0.000000 4 H 1.090165 1.786511 1.786511 0.000000 5 C 2.464886 2.686450 3.408894 2.686450 0.000000 6 H 2.686450 3.028767 3.680059 2.445774 1.090165 7 H 3.408894 3.680059 4.232285 3.680059 1.090165 8 H 2.686450 2.445774 3.680059 3.028767 1.090165 9 C 2.464886 3.408894 2.686450 2.686450 2.464886 10 H 2.686450 3.680059 2.445774 3.028767 3.408894 11 H 3.408894 4.232285 3.680059 3.680059 2.686450 12 H 2.686450 3.680059 3.028767 2.445774 2.686450 13 C 2.464886 2.686450 2.686450 3.408894 2.464886 14 H 2.686450 3.028767 2.445774 3.680059 3.408894 15 H 2.686450 2.445774 3.028767 3.680059 2.686450 16 H 3.408894 3.680059 3.680059 4.232285 2.686450 17 N 1.509428 2.128940 2.128940 2.128940 1.509428 6 7 8 9 10 6 H 0.000000 7 H 1.786511 0.000000 8 H 1.786511 1.786511 0.000000 9 C 2.686450 2.686450 3.408894 0.000000 10 H 3.680059 3.680059 4.232285 1.090165 0.000000 11 H 3.028767 2.445774 3.680059 1.090165 1.786511 12 H 2.445774 3.028767 3.680059 1.090165 1.786511 13 C 3.408894 2.686450 2.686450 2.464886 2.686450 14 H 4.232285 3.680059 3.680059 2.686450 2.445774 15 H 3.680059 3.028767 2.445774 3.408894 3.680059 16 H 3.680059 2.445774 3.028767 2.686450 3.028767 17 N 2.128940 2.128940 2.128940 1.509428 2.128940 11 12 13 14 15 11 H 0.000000 12 H 1.786511 0.000000 13 C 2.686450 3.408894 0.000000 14 H 3.028767 3.680059 1.090165 0.000000 15 H 3.680059 4.232285 1.090165 1.786511 0.000000 16 H 2.445774 3.680059 1.090165 1.786511 1.786511 17 N 2.128940 2.128940 1.509428 2.128940 2.128940 16 17 16 H 0.000000 17 N 2.128940 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 0.871469 0.871469 0.871469 2 1 0 1.496339 0.233085 1.496339 3 1 0 1.496339 1.496339 0.233085 4 1 0 0.233085 1.496339 1.496339 5 6 0 -0.871469 -0.871469 0.871469 6 1 0 -1.496339 -0.233085 1.496339 7 1 0 -1.496339 -1.496339 0.233085 8 1 0 -0.233085 -1.496339 1.496339 9 6 0 -0.871469 0.871469 -0.871469 10 1 0 -0.233085 1.496339 -1.496339 11 1 0 -1.496339 0.233085 -1.496339 12 1 0 -1.496339 1.496339 -0.233085 13 6 0 0.871469 -0.871469 -0.871469 14 1 0 1.496339 -0.233085 -1.496339 15 1 0 1.496339 -1.496339 -0.233085 16 1 0 0.233085 -1.496339 -1.496339 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174082 4.6174082 4.6174082 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 213.0895282243 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) = -214.181284196 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 -- -1.19645 -0.92556 -0.92556 -0.92556 -0.80746 Alpha occ. eigenvalues -- -0.69896 -0.69896 -0.69896 -0.62247 -0.62247 Alpha occ. eigenvalues -- -0.58034 -0.58034 -0.58034 -0.57934 -0.57934 Alpha occ. eigenvalues -- -0.57934 Alpha virt. eigenvalues -- -0.13302 -0.06863 -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 0.29164 0.29164 0.29164 0.29680 Alpha virt. eigenvalues -- 0.29680 0.37131 0.44844 0.44844 0.44844 Alpha virt. eigenvalues -- 0.54824 0.54824 0.54824 0.62481 0.62481 Alpha virt. eigenvalues -- 0.62481 0.67852 0.67852 0.67852 0.67967 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 1.27495 1.27495 1.27495 1.30285 Alpha virt. eigenvalues -- 1.30285 1.30285 1.58817 1.61879 1.61879 Alpha virt. eigenvalues -- 1.61879 1.63901 1.63901 1.69274 1.69274 Alpha virt. eigenvalues -- 1.69274 1.82227 1.82227 1.82227 1.83660 Alpha virt. eigenvalues -- 1.86858 1.86858 1.86858 1.90597 1.91321 Alpha virt. eigenvalues -- 1.91321 1.91321 1.92365 1.92365 2.10498 Alpha virt. eigenvalues -- 2.10498 2.10498 2.21820 2.21820 2.21820 Alpha virt. eigenvalues -- 2.40720 2.40720 2.44141 2.44141 2.44141 Alpha virt. eigenvalues -- 2.47241 2.47843 2.47843 2.47843 2.66409 Alpha virt. eigenvalues -- 2.66409 2.66409 2.71266 2.71266 2.75276 Alpha virt. eigenvalues -- 2.75276 2.75276 2.95983 3.03760 3.03760 Alpha virt. eigenvalues -- 3.03760 3.20525 3.20525 3.20525 3.23326 Alpha virt. eigenvalues -- 3.23326 3.23326 3.32453 3.32453 3.96323 Alpha virt. eigenvalues -- 4.31129 4.33175 4.33175 4.33175 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928678 0.390121 0.390121 0.390121 -0.045921 -0.002990 2 H 0.390121 0.499896 -0.023037 -0.023037 -0.002990 -0.000389 3 H 0.390121 -0.023037 0.499896 -0.023037 0.003862 0.000010 4 H 0.390121 -0.023037 -0.023037 0.499896 -0.002990 0.003155 5 C -0.045921 -0.002990 0.003862 -0.002990 4.928678 0.390121 6 H -0.002990 -0.000389 0.000010 0.003155 0.390121 0.499896 7 H 0.003862 0.000010 -0.000192 0.000010 0.390121 -0.023037 8 H -0.002990 0.003155 0.000010 -0.000389 0.390121 -0.023037 9 C -0.045921 0.003862 -0.002990 -0.002990 -0.045921 -0.002990 10 H -0.002990 0.000010 0.003155 -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 0.003155 -0.002990 0.003155 13 C -0.045921 -0.002990 -0.002990 0.003862 -0.045921 0.003862 14 H -0.002990 -0.000389 0.003155 0.000010 0.003862 -0.000192 15 H -0.002990 0.003155 -0.000389 0.000010 -0.002990 0.000010 16 H 0.003862 0.000010 0.000010 -0.000192 -0.002990 0.000010 17 N 0.240682 -0.028838 -0.028838 -0.028838 0.240682 -0.028838 7 8 9 10 11 12 1 C 0.003862 -0.002990 -0.045921 -0.002990 0.003862 -0.002990 2 H 0.000010 0.003155 0.003862 0.000010 -0.000192 0.000010 3 H -0.000192 0.000010 -0.002990 0.003155 0.000010 -0.000389 4 H 0.000010 -0.000389 -0.002990 -0.000389 0.000010 0.003155 5 C 0.390121 0.390121 -0.045921 0.003862 -0.002990 -0.002990 6 H -0.023037 -0.023037 -0.002990 0.000010 -0.000389 0.003155 7 H 0.499896 -0.023037 -0.002990 0.000010 0.003155 -0.000389 8 H -0.023037 0.499896 0.003862 -0.000192 0.000010 0.000010 9 C -0.002990 0.003862 4.928678 0.390121 0.390121 0.390121 10 H 0.000010 -0.000192 0.390121 0.499896 -0.023037 -0.023037 11 H 0.003155 0.000010 0.390121 -0.023037 0.499896 -0.023037 12 H -0.000389 0.000010 0.390121 -0.023037 -0.023037 0.499896 13 C -0.002990 -0.002990 -0.045921 -0.002990 -0.002990 0.003862 14 H 0.000010 0.000010 -0.002990 0.003155 -0.000389 0.000010 15 H -0.000389 0.003155 0.003862 0.000010 0.000010 -0.000192 16 H 0.003155 -0.000389 -0.002990 -0.000389 0.003155 0.000010 17 N -0.028838 -0.028838 0.240682 -0.028838 -0.028838 -0.028838 13 14 15 16 17 1 C -0.045921 -0.002990 -0.002990 0.003862 0.240682 2 H -0.002990 -0.000389 0.003155 0.000010 -0.028838 3 H -0.002990 0.003155 -0.000389 0.000010 -0.028838 4 H 0.003862 0.000010 0.000010 -0.000192 -0.028838 5 C -0.045921 0.003862 -0.002990 -0.002990 0.240682 6 H 0.003862 -0.000192 0.000010 0.000010 -0.028838 7 H -0.002990 0.000010 -0.000389 0.003155 -0.028838 8 H -0.002990 0.000010 0.003155 -0.000389 -0.028838 9 C -0.045921 -0.002990 0.003862 -0.002990 0.240682 10 H -0.002990 0.003155 0.000010 -0.000389 -0.028838 11 H -0.002990 -0.000389 0.000010 0.003155 -0.028838 12 H 0.003862 0.000010 -0.000192 0.000010 -0.028838 13 C 4.928678 0.390121 0.390121 0.390121 0.240682 14 H 0.390121 0.499896 -0.023037 -0.023037 -0.028838 15 H 0.390121 -0.023037 0.499896 -0.023037 -0.028838 16 H 0.390121 -0.023037 -0.023037 0.499896 -0.028838 17 N 0.240682 -0.028838 -0.028838 -0.028838 6.780447 Mulliken charges: 1 1 C -0.195609 2 H 0.181630 3 H 0.181630 4 H 0.181630 5 C -0.195609 6 H 0.181630 7 H 0.181630 8 H 0.181630 9 C -0.195609 10 H 0.181630 11 H 0.181630 12 H 0.181630 13 C -0.195609 14 H 0.181630 15 H 0.181630 16 H 0.181630 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): = 447.1234 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= -25.8375 YY= -25.8375 ZZ= -25.8375 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= 0.9863 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= -53.9826 XXZZ= -53.9826 YYZZ= -53.9826 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.130895282243D+02 E-N=-9.116396381943D+02 KE= 2.120119883146D+02 Symmetry A KE= 8.621762951391D+01 Symmetry B1 KE= 4.193145293355D+01 Symmetry B2 KE= 4.193145293355D+01 Symmetry B3 KE= 4.193145293355D+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 0.000000000 0.000000000 0.000024900 2 1 0.000004484 -0.000002589 -0.000012081 3 1 0.000000000 0.000005178 -0.000012081 4 1 -0.000004484 -0.000002589 -0.000012081 5 6 0.000000000 -0.000023476 -0.000008300 6 1 -0.000004484 0.000010527 0.000006468 7 1 0.000000000 0.000013117 -0.000000855 8 1 0.000004484 0.000010527 0.000006468 9 6 -0.000020331 0.000011738 -0.000008300 10 1 0.000011359 -0.000001380 0.000006468 11 1 0.000011359 -0.000006558 -0.000000855 12 1 0.000006875 -0.000009147 0.000006468 13 6 0.000020331 0.000011738 -0.000008300 14 1 -0.000011359 -0.000001380 0.000006468 15 1 -0.000006875 -0.000009147 0.000006468 16 1 -0.000011359 -0.000006558 -0.000000855 17 7 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024900 RMS 0.000009449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013798 RMS 0.000007807 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 0.31408 Eigenvalues --- 0.31408 0.31408 0.31408 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=-2.96157567D-08 EMin= 2.44251845D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00008150 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.58D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06011 0.00000 0.00000 0.00000 0.00000 2.06012 R2 2.06011 0.00000 0.00000 0.00000 0.00000 2.06012 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06012 R4 2.85241 -0.00001 0.00000 -0.00004 -0.00004 2.85237 R5 2.06011 0.00000 0.00000 0.00000 0.00000 2.06012 R6 2.06011 0.00000 0.00000 0.00000 0.00000 2.06012 R7 2.06011 0.00000 0.00000 0.00000 0.00000 2.06012 R8 2.85241 -0.00001 0.00000 -0.00004 -0.00004 2.85237 R9 2.06011 0.00000 0.00000 0.00000 0.00000 2.06012 R10 2.06011 0.00000 0.00000 0.00000 0.00000 2.06012 R11 2.06011 0.00000 0.00000 0.00000 0.00000 2.06012 R12 2.85241 -0.00001 0.00000 -0.00004 -0.00004 2.85237 R13 2.06011 0.00000 0.00000 0.00000 0.00000 2.06012 R14 2.06011 0.00000 0.00000 0.00000 0.00000 2.06012 R15 2.06011 0.00000 0.00000 0.00000 0.00000 2.06012 R16 2.85241 -0.00001 0.00000 -0.00004 -0.00004 2.85237 A1 1.92065 0.00001 0.00000 0.00008 0.00008 1.92073 A2 1.92065 0.00001 0.00000 0.00008 0.00008 1.92073 A3 1.90051 -0.00001 0.00000 -0.00009 -0.00009 1.90042 A4 1.92065 0.00001 0.00000 0.00008 0.00008 1.92073 A5 1.90051 -0.00001 0.00000 -0.00009 -0.00009 1.90042 A6 1.90051 -0.00001 0.00000 -0.00009 -0.00009 1.90042 A7 1.92065 0.00001 0.00000 0.00008 0.00008 1.92073 A8 1.92065 0.00001 0.00000 0.00008 0.00008 1.92073 A9 1.90051 -0.00001 0.00000 -0.00009 -0.00009 1.90042 A10 1.92065 0.00001 0.00000 0.00008 0.00008 1.92073 A11 1.90051 -0.00001 0.00000 -0.00009 -0.00009 1.90042 A12 1.90051 -0.00001 0.00000 -0.00009 -0.00009 1.90042 A13 1.92065 0.00001 0.00000 0.00008 0.00008 1.92073 A14 1.92065 0.00001 0.00000 0.00008 0.00008 1.92073 A15 1.90051 -0.00001 0.00000 -0.00009 -0.00009 1.90042 A16 1.92065 0.00001 0.00000 0.00008 0.00008 1.92073 A17 1.90051 -0.00001 0.00000 -0.00009 -0.00009 1.90042 A18 1.90051 -0.00001 0.00000 -0.00009 -0.00009 1.90042 A19 1.92065 0.00001 0.00000 0.00008 0.00008 1.92073 A20 1.92065 0.00001 0.00000 0.00008 0.00008 1.92073 A21 1.90051 -0.00001 0.00000 -0.00009 -0.00009 1.90042 A22 1.92065 0.00001 0.00000 0.00008 0.00008 1.92073 A23 1.90051 -0.00001 0.00000 -0.00009 -0.00009 1.90042 A24 1.90051 -0.00001 0.00000 -0.00009 -0.00009 1.90042 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 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D31 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D32 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D33 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D36 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000212 0.001800 YES RMS Displacement 0.000082 0.001200 YES Predicted change in Energy=-1.480788D-08 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) 110.0449 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.0449 -DE/DX = 0.0 ! ! A3 A(2,1,17) 108.8913 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.0449 -DE/DX = 0.0 ! ! A5 A(3,1,17) 108.8913 -DE/DX = 0.0 ! ! A6 A(4,1,17) 108.8913 -DE/DX = 0.0 ! ! A7 A(6,5,7) 110.0449 -DE/DX = 0.0 ! ! A8 A(6,5,8) 110.0449 -DE/DX = 0.0 ! ! A9 A(6,5,17) 108.8913 -DE/DX = 0.0 ! ! A10 A(7,5,8) 110.0449 -DE/DX = 0.0 ! ! A11 A(7,5,17) 108.8913 -DE/DX = 0.0 ! ! A12 A(8,5,17) 108.8913 -DE/DX = 0.0 ! ! A13 A(10,9,11) 110.0449 -DE/DX = 0.0 ! ! A14 A(10,9,12) 110.0449 -DE/DX = 0.0 ! ! A15 A(10,9,17) 108.8913 -DE/DX = 0.0 ! ! A16 A(11,9,12) 110.0449 -DE/DX = 0.0 ! ! A17 A(11,9,17) 108.8913 -DE/DX = 0.0 ! ! A18 A(12,9,17) 108.8913 -DE/DX = 0.0 ! ! A19 A(14,13,15) 110.0449 -DE/DX = 0.0 ! ! A20 A(14,13,16) 110.0449 -DE/DX = 0.0 ! ! A21 A(14,13,17) 108.8913 -DE/DX = 0.0 ! ! A22 A(15,13,16) 110.0449 -DE/DX = 0.0 ! ! A23 A(15,13,17) 108.8913 -DE/DX = 0.0 ! ! A24 A(16,13,17) 108.8913 -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) -60.0 -DE/DX = 0.0 ! ! D29 D(14,13,17,5) 180.0 -DE/DX = 0.0 ! ! D30 D(14,13,17,9) 60.0 -DE/DX = 0.0 ! ! D31 D(15,13,17,1) 60.0 -DE/DX = 0.0 ! ! D32 D(15,13,17,5) -60.0 -DE/DX = 0.0 ! ! D33 D(15,13,17,9) 180.0 -DE/DX = 0.0 ! ! D34 D(16,13,17,1) 180.0 -DE/DX = 0.0 ! ! D35 D(16,13,17,5) 60.0 -DE/DX = 0.0 ! ! D36 D(16,13,17,9) -60.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.509428 2 1 0 0.893256 -0.515721 1.862394 3 1 0 0.000000 1.031443 1.862394 4 1 0 -0.893256 -0.515721 1.862394 5 6 0 0.000000 -1.423103 -0.503143 6 1 0 -0.893256 -1.927789 -0.134571 7 1 0 0.000000 -1.412068 -1.593252 8 1 0 0.893256 -1.927789 -0.134571 9 6 0 -1.232443 0.711551 -0.503143 10 1 0 -1.222887 1.737477 -0.134571 11 1 0 -1.222887 0.706034 -1.593252 12 1 0 -2.116142 0.190313 -0.134571 13 6 0 1.232443 0.711551 -0.503143 14 1 0 1.222887 1.737477 -0.134571 15 1 0 2.116142 0.190313 -0.134571 16 1 0 1.222887 0.706034 -1.593252 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090165 0.000000 3 H 1.090165 1.786511 0.000000 4 H 1.090165 1.786511 1.786511 0.000000 5 C 2.464886 2.686450 3.408894 2.686450 0.000000 6 H 2.686450 3.028767 3.680059 2.445774 1.090165 7 H 3.408894 3.680059 4.232285 3.680059 1.090165 8 H 2.686450 2.445774 3.680059 3.028767 1.090165 9 C 2.464886 3.408894 2.686450 2.686450 2.464886 10 H 2.686450 3.680059 2.445774 3.028767 3.408894 11 H 3.408894 4.232285 3.680059 3.680059 2.686450 12 H 2.686450 3.680059 3.028767 2.445774 2.686450 13 C 2.464886 2.686450 2.686450 3.408894 2.464886 14 H 2.686450 3.028767 2.445774 3.680059 3.408894 15 H 2.686450 2.445774 3.028767 3.680059 2.686450 16 H 3.408894 3.680059 3.680059 4.232285 2.686450 17 N 1.509428 2.128940 2.128940 2.128940 1.509428 6 7 8 9 10 6 H 0.000000 7 H 1.786511 0.000000 8 H 1.786511 1.786511 0.000000 9 C 2.686450 2.686450 3.408894 0.000000 10 H 3.680059 3.680059 4.232285 1.090165 0.000000 11 H 3.028767 2.445774 3.680059 1.090165 1.786511 12 H 2.445774 3.028767 3.680059 1.090165 1.786511 13 C 3.408894 2.686450 2.686450 2.464886 2.686450 14 H 4.232285 3.680059 3.680059 2.686450 2.445774 15 H 3.680059 3.028767 2.445774 3.408894 3.680059 16 H 3.680059 2.445774 3.028767 2.686450 3.028767 17 N 2.128940 2.128940 2.128940 1.509428 2.128940 11 12 13 14 15 11 H 0.000000 12 H 1.786511 0.000000 13 C 2.686450 3.408894 0.000000 14 H 3.028767 3.680059 1.090165 0.000000 15 H 3.680059 4.232285 1.090165 1.786511 0.000000 16 H 2.445774 3.680059 1.090165 1.786511 1.786511 17 N 2.128940 2.128940 1.509428 2.128940 2.128940 16 17 16 H 0.000000 17 N 2.128940 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 0.871469 0.871469 0.871469 2 1 0 1.496339 0.233085 1.496339 3 1 0 1.496339 1.496339 0.233085 4 1 0 0.233085 1.496339 1.496339 5 6 0 -0.871469 -0.871469 0.871469 6 1 0 -1.496339 -0.233085 1.496339 7 1 0 -1.496339 -1.496339 0.233085 8 1 0 -0.233085 -1.496339 1.496339 9 6 0 -0.871469 0.871469 -0.871469 10 1 0 -0.233085 1.496339 -1.496339 11 1 0 -1.496339 0.233085 -1.496339 12 1 0 -1.496339 1.496339 -0.233085 13 6 0 0.871469 -0.871469 -0.871469 14 1 0 1.496339 -0.233085 -1.496339 15 1 0 1.496339 -1.496339 -0.233085 16 1 0 0.233085 -1.496339 -1.496339 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174082 4.6174082 4.6174082 1|1| IMPERIAL COLLEGE-SKCH-135-030|FOpt|RB3LYP|6-31G(d,p)|C4H12N1(1+)| VC2217|09-May-2019|0||# opt b3lyp/6-31g(d,p) geom=connectivity integra l=grid=ultrafine||Title Card Required||1,1|C,-0.0000000015,-0.00000000 2,1.50942844|H,0.8932555083,-0.515721313,1.86239438|H,-0.0000000007,1. 0314426166,1.8623943814|H,-0.8932555131,-0.515721311,1.8623943782|C,-0 .0000000011,-1.4231027786,-0.5031428135|H,-0.8932555127,-1.9277893608, -0.1345714149|H,0.,-1.4120680501,-1.593251554|H,0.8932555087,-1.927789 3628,-0.1345714131|C,-1.232443158,0.7115513921,-0.5031428117|H,-1.2228 868034,1.7374766472,-0.1345714099|H,-1.2228868031,0.7060340302,-1.5932 515521|H,-2.1161423158,0.1903127196,-0.134571413|C,1.2324431606,0.7115 513893,-0.5031428092|H,1.2228868075,1.7374766445,-0.1345714074|H,2.116 1423165,0.1903127148,-0.1345714088|H,1.2228868078,0.7060340275,-1.5932 515497|N,0.,0.0000000002,0.0000000014||Version=EM64W-G09RevD.01|State= 1-A1|HF=-214.1812842|RMSD=7.773e-010|RMSF=9.449e-006|Dipole=0.,0.,0.|Q uadrupole=0.,0.,0.,0.,0.,0.|PG=TD [O(N1),4C3(C1),6SGD(H2)]||@ IT IS IMPOSSIBLE TO MEDITATE ON TIME AND THE MYSTERY OF NATURE WITHOUT AN OVERWHELMING EMOTION AT THE LIMITATIONS OF HUMAN INTELLIGENCE. -- ALFRED NORTH WHITEHEAD Job cpu time: 0 days 0 hours 0 minutes 22.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu May 09 14:29:11 2019.