Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3604. 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 12-Feb-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\yy3412\Desktop\3rdyearlab\YY_[N(CH3)4]+_opt_631g_dp.ch k Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine scf=conver=9 ---------------------------------------------------------------------- 1/7=10,14=-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=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-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=2,6=9,38=5/2; 7//1,2,3,16; 1/7=10,14=-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; ----------------------- [N(CH3)4]+ Optimisation ----------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0. 0. 1.54 H -0.87365 -0.5044 1.89667 H 0.87365 -0.5044 1.89667 H 0. 1.0088 1.89667 C 0. -1.45193 -0.51333 H -0.87365 -1.95633 -0.15667 H 0. -1.45193 -1.58333 H 0.87365 -1.95633 -0.15667 C -1.2574 0.72596 -0.51333 H -1.25741 1.73477 -0.15667 H -1.25741 0.72596 -1.58333 H -2.13105 0.22156 -0.15667 C 1.2574 0.72596 -0.51333 H 2.13105 0.22156 -0.15667 H 1.25741 0.72596 -1.58333 H 1.25741 1.73477 -0.15667 N 0. 0. 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(1,17) 1.54 estimate D2E/DX2 ! ! R5 R(5,6) 1.07 estimate D2E/DX2 ! ! R6 R(5,7) 1.07 estimate D2E/DX2 ! ! R7 R(5,8) 1.07 estimate D2E/DX2 ! ! R8 R(5,17) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.07 estimate D2E/DX2 ! ! R12 R(9,17) 1.54 estimate D2E/DX2 ! ! R13 R(13,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.07 estimate D2E/DX2 ! ! R16 R(13,17) 1.54 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,17) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,17) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,17) 109.4712 estimate D2E/DX2 ! ! A7 A(6,5,7) 109.4712 estimate D2E/DX2 ! ! A8 A(6,5,8) 109.4712 estimate D2E/DX2 ! ! A9 A(6,5,17) 109.4712 estimate D2E/DX2 ! ! A10 A(7,5,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,5,17) 109.4712 estimate D2E/DX2 ! ! A12 A(8,5,17) 109.4712 estimate D2E/DX2 ! ! A13 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A14 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A15 A(10,9,17) 109.4712 estimate D2E/DX2 ! ! A16 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A17 A(11,9,17) 109.4712 estimate D2E/DX2 ! ! A18 A(12,9,17) 109.4712 estimate D2E/DX2 ! ! A19 A(14,13,15) 109.4712 estimate D2E/DX2 ! ! A20 A(14,13,16) 109.4712 estimate D2E/DX2 ! ! A21 A(14,13,17) 109.4712 estimate D2E/DX2 ! ! A22 A(15,13,16) 109.4712 estimate D2E/DX2 ! ! A23 A(15,13,17) 109.4712 estimate D2E/DX2 ! ! A24 A(16,13,17) 109.4712 estimate D2E/DX2 ! ! A25 A(1,17,5) 109.4712 estimate D2E/DX2 ! ! A26 A(1,17,9) 109.4712 estimate D2E/DX2 ! ! A27 A(1,17,13) 109.4712 estimate D2E/DX2 ! ! A28 A(5,17,9) 109.4712 estimate D2E/DX2 ! ! A29 A(5,17,13) 109.4712 estimate D2E/DX2 ! ! A30 A(9,17,13) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,17,5) -60.0 estimate D2E/DX2 ! ! D2 D(2,1,17,9) 60.0 estimate D2E/DX2 ! ! D3 D(2,1,17,13) 180.0 estimate D2E/DX2 ! ! D4 D(3,1,17,5) 60.0 estimate D2E/DX2 ! ! D5 D(3,1,17,9) 180.0 estimate D2E/DX2 ! ! D6 D(3,1,17,13) -60.0 estimate D2E/DX2 ! ! D7 D(4,1,17,5) 180.0 estimate D2E/DX2 ! ! D8 D(4,1,17,9) -60.0 estimate D2E/DX2 ! ! D9 D(4,1,17,13) 60.0 estimate D2E/DX2 ! ! D10 D(6,5,17,1) 60.0 estimate D2E/DX2 ! ! D11 D(6,5,17,9) -60.0 estimate D2E/DX2 ! ! D12 D(6,5,17,13) 180.0 estimate D2E/DX2 ! ! D13 D(7,5,17,1) 180.0 estimate D2E/DX2 ! ! D14 D(7,5,17,9) 60.0 estimate D2E/DX2 ! ! D15 D(7,5,17,13) -60.0 estimate D2E/DX2 ! ! D16 D(8,5,17,1) -60.0 estimate D2E/DX2 ! ! D17 D(8,5,17,9) 180.0 estimate D2E/DX2 ! ! D18 D(8,5,17,13) 60.0 estimate D2E/DX2 ! ! D19 D(10,9,17,1) 60.0 estimate D2E/DX2 ! ! D20 D(10,9,17,5) 180.0 estimate D2E/DX2 ! ! D21 D(10,9,17,13) -60.0 estimate D2E/DX2 ! ! D22 D(11,9,17,1) 180.0 estimate D2E/DX2 ! ! D23 D(11,9,17,5) -60.0 estimate D2E/DX2 ! ! D24 D(11,9,17,13) 60.0 estimate D2E/DX2 ! ! D25 D(12,9,17,1) -60.0 estimate D2E/DX2 ! ! D26 D(12,9,17,5) 60.0 estimate D2E/DX2 ! ! D27 D(12,9,17,13) 180.0 estimate D2E/DX2 ! ! D28 D(14,13,17,1) 60.0 estimate D2E/DX2 ! ! D29 D(14,13,17,5) -60.0 estimate D2E/DX2 ! ! D30 D(14,13,17,9) 180.0 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) -180.0 estimate D2E/DX2 ! ! D36 D(16,13,17,9) 60.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 92 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.540000 2 1 0 -0.873650 -0.504402 1.896666 3 1 0 0.873650 -0.504402 1.896666 4 1 0 0.000000 1.008804 1.896666 5 6 0 0.000000 -1.451926 -0.513333 6 1 0 -0.873650 -1.956328 -0.156667 7 1 0 0.000000 -1.451926 -1.583332 8 1 0 0.873650 -1.956328 -0.156667 9 6 0 -1.257405 0.725963 -0.513333 10 1 0 -1.257405 1.734767 -0.156667 11 1 0 -1.257405 0.725963 -1.583332 12 1 0 -2.131055 0.221561 -0.156667 13 6 0 1.257405 0.725963 -0.513333 14 1 0 2.131055 0.221561 -0.156667 15 1 0 1.257405 0.725963 -1.583332 16 1 0 1.257405 1.734767 -0.156667 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069998 0.000000 3 H 1.069998 1.747300 0.000000 4 H 1.069998 1.747300 1.747300 0.000000 5 C 2.514810 2.732977 2.732977 3.444313 0.000000 6 H 2.732977 2.514810 3.062242 3.710991 1.069998 7 H 3.444313 3.710991 3.710991 4.262110 1.069998 8 H 2.732977 3.062242 2.514810 3.710991 1.069998 9 C 2.514810 2.732977 3.444313 2.732977 2.514810 10 H 2.732977 3.062242 3.710991 2.514810 3.444313 11 H 3.444313 3.710991 4.262110 3.710991 2.732977 12 H 2.732977 2.514810 3.710991 3.062242 2.732977 13 C 2.514810 3.444313 2.732977 2.732977 2.514810 14 H 2.732977 3.710991 2.514810 3.062242 2.732977 15 H 3.444313 4.262110 3.710991 3.710991 2.732977 16 H 2.732977 3.710991 3.062242 2.514810 3.444313 17 N 1.540000 2.148262 2.148262 2.148262 1.540000 6 7 8 9 10 6 H 0.000000 7 H 1.747300 0.000000 8 H 1.747300 1.747300 0.000000 9 C 2.732977 2.732977 3.444313 0.000000 10 H 3.710991 3.710991 4.262110 1.069998 0.000000 11 H 3.062242 2.514810 3.710991 1.069998 1.747300 12 H 2.514810 3.062242 3.710991 1.069998 1.747300 13 C 3.444313 2.732977 2.732977 2.514810 2.732977 14 H 3.710991 3.062242 2.514810 3.444313 3.710991 15 H 3.710991 2.514810 3.062242 2.732977 3.062242 16 H 4.262110 3.710991 3.710991 2.732977 2.514810 17 N 2.148262 2.148262 2.148262 1.540000 2.148262 11 12 13 14 15 11 H 0.000000 12 H 1.747300 0.000000 13 C 2.732977 3.444313 0.000000 14 H 3.710991 4.262110 1.069998 0.000000 15 H 2.514810 3.710991 1.069998 1.747300 0.000000 16 H 3.062242 3.710991 1.069998 1.747300 1.747300 17 N 2.148262 2.148262 1.540000 2.148262 2.148262 16 17 16 H 0.000000 17 N 2.148262 0.000000 Stoichiometry C4H12N(1+) Framework group TD[O(N),4C3(C),6SGD(H2)] Deg. of freedom 3 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.889119 0.889119 0.889119 2 1 0 0.271356 1.506883 1.506883 3 1 0 1.506883 0.271356 1.506883 4 1 0 1.506883 1.506883 0.271356 5 6 0 -0.889119 -0.889119 0.889119 6 1 0 -1.506883 -0.271356 1.506883 7 1 0 -1.506883 -1.506883 0.271356 8 1 0 -0.271356 -1.506883 1.506883 9 6 0 -0.889119 0.889119 -0.889119 10 1 0 -0.271356 1.506883 -1.506883 11 1 0 -1.506883 0.271356 -1.506883 12 1 0 -1.506883 1.506883 -0.271356 13 6 0 0.889119 -0.889119 -0.889119 14 1 0 1.506883 -1.506883 -0.271356 15 1 0 0.271356 -1.506883 -1.506883 16 1 0 1.506883 -0.271356 -1.506883 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4684128 4.4684128 4.4684128 Standard basis: 6-31G(d,p) (6D, 7F) There are 36 symmetry adapted cartesian basis functions of A symmetry. There are 33 symmetry adapted cartesian basis functions of B1 symmetry. There are 33 symmetry adapted cartesian basis functions of B2 symmetry. There are 33 symmetry adapted cartesian basis functions of B3 symmetry. There are 36 symmetry adapted basis functions of A symmetry. There are 33 symmetry adapted basis functions of B1 symmetry. There are 33 symmetry adapted basis functions of B2 symmetry. There are 33 symmetry adapted basis functions of B3 symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 210.8243712612 Hartrees. NAtoms= 17 NActive= 17 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 5.60D-03 NBF= 36 33 33 33 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 36 33 33 33 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=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) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A2) (T2) (T2) (T2) (A1) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (A1) (T2) (T2) (T2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=52778489. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -214.175564924 A.U. after 13 cycles NFock= 13 Conv=0.60D-10 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A2) (T2) (T2) (T2) (A1) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (A1) (T2) (T2) (T2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.64892 -10.40918 -10.40918 -10.40918 -10.40916 Alpha occ. eigenvalues -- -1.17609 -0.92245 -0.92245 -0.92245 -0.81420 Alpha occ. eigenvalues -- -0.69461 -0.69461 -0.69461 -0.62283 -0.62283 Alpha occ. eigenvalues -- -0.58494 -0.58494 -0.58494 -0.57750 -0.57750 Alpha occ. eigenvalues -- -0.57750 Alpha virt. eigenvalues -- -0.13305 -0.07642 -0.06503 -0.06503 -0.06503 Alpha virt. eigenvalues -- -0.02728 -0.02728 -0.02728 -0.00421 -0.00421 Alpha virt. eigenvalues -- -0.00224 -0.00224 -0.00224 0.04390 0.04390 Alpha virt. eigenvalues -- 0.04390 0.28362 0.28362 0.28362 0.29125 Alpha virt. eigenvalues -- 0.29125 0.35879 0.45574 0.45574 0.45574 Alpha virt. eigenvalues -- 0.55071 0.55071 0.55071 0.63064 0.63064 Alpha virt. eigenvalues -- 0.63064 0.67941 0.67941 0.67941 0.68890 Alpha virt. eigenvalues -- 0.73890 0.74433 0.74433 0.74433 0.75233 Alpha virt. eigenvalues -- 0.75233 0.79521 0.79521 0.79521 1.04327 Alpha virt. eigenvalues -- 1.04327 1.25416 1.25416 1.25416 1.28720 Alpha virt. eigenvalues -- 1.28720 1.28720 1.56838 1.58956 1.58956 Alpha virt. eigenvalues -- 1.58956 1.63148 1.63148 1.66321 1.66321 Alpha virt. eigenvalues -- 1.66321 1.84098 1.84098 1.84098 1.84821 Alpha virt. eigenvalues -- 1.89539 1.89539 1.89539 1.89767 1.94453 Alpha virt. eigenvalues -- 1.94453 1.95062 1.95062 1.95062 2.12428 Alpha virt. eigenvalues -- 2.12428 2.12428 2.22158 2.22158 2.22158 Alpha virt. eigenvalues -- 2.40682 2.40682 2.44533 2.44533 2.44533 Alpha virt. eigenvalues -- 2.50330 2.51642 2.51642 2.51642 2.70667 Alpha virt. eigenvalues -- 2.70667 2.70667 2.72968 2.72968 2.77139 Alpha virt. eigenvalues -- 2.77139 2.77139 3.01246 3.08819 3.08819 Alpha virt. eigenvalues -- 3.08819 3.25136 3.25136 3.25136 3.26952 Alpha virt. eigenvalues -- 3.26952 3.26952 3.35691 3.35691 3.92047 Alpha virt. eigenvalues -- 4.28930 4.32960 4.32960 4.32960 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.904570 0.392626 0.392626 0.392626 -0.041129 -0.002404 2 H 0.392626 0.496430 -0.024315 -0.024315 -0.002404 0.002703 3 H 0.392626 -0.024315 0.496430 -0.024315 -0.002404 -0.000330 4 H 0.392626 -0.024315 -0.024315 0.496430 0.003393 0.000004 5 C -0.041129 -0.002404 -0.002404 0.003393 4.904570 0.392626 6 H -0.002404 0.002703 -0.000330 0.000004 0.392626 0.496430 7 H 0.003393 0.000004 0.000004 -0.000165 0.392626 -0.024315 8 H -0.002404 -0.000330 0.002703 0.000004 0.392626 -0.024315 9 C -0.041129 -0.002404 0.003393 -0.002404 -0.041129 -0.002404 10 H -0.002404 -0.000330 0.000004 0.002703 0.003393 0.000004 11 H 0.003393 0.000004 -0.000165 0.000004 -0.002404 -0.000330 12 H -0.002404 0.002703 0.000004 -0.000330 -0.002404 0.002703 13 C -0.041129 0.003393 -0.002404 -0.002404 -0.041129 0.003393 14 H -0.002404 0.000004 0.002703 -0.000330 -0.002404 0.000004 15 H 0.003393 -0.000165 0.000004 0.000004 -0.002404 0.000004 16 H -0.002404 0.000004 -0.000330 0.002703 0.003393 -0.000165 17 N 0.240163 -0.026904 -0.026904 -0.026904 0.240163 -0.026904 7 8 9 10 11 12 1 C 0.003393 -0.002404 -0.041129 -0.002404 0.003393 -0.002404 2 H 0.000004 -0.000330 -0.002404 -0.000330 0.000004 0.002703 3 H 0.000004 0.002703 0.003393 0.000004 -0.000165 0.000004 4 H -0.000165 0.000004 -0.002404 0.002703 0.000004 -0.000330 5 C 0.392626 0.392626 -0.041129 0.003393 -0.002404 -0.002404 6 H -0.024315 -0.024315 -0.002404 0.000004 -0.000330 0.002703 7 H 0.496430 -0.024315 -0.002404 0.000004 0.002703 -0.000330 8 H -0.024315 0.496430 0.003393 -0.000165 0.000004 0.000004 9 C -0.002404 0.003393 4.904570 0.392626 0.392626 0.392626 10 H 0.000004 -0.000165 0.392626 0.496430 -0.024315 -0.024315 11 H 0.002703 0.000004 0.392626 -0.024315 0.496430 -0.024315 12 H -0.000330 0.000004 0.392626 -0.024315 -0.024315 0.496430 13 C -0.002404 -0.002404 -0.041129 -0.002404 -0.002404 0.003393 14 H -0.000330 0.002703 0.003393 0.000004 0.000004 -0.000165 15 H 0.002703 -0.000330 -0.002404 -0.000330 0.002703 0.000004 16 H 0.000004 0.000004 -0.002404 0.002703 -0.000330 0.000004 17 N -0.026904 -0.026904 0.240163 -0.026904 -0.026904 -0.026904 13 14 15 16 17 1 C -0.041129 -0.002404 0.003393 -0.002404 0.240163 2 H 0.003393 0.000004 -0.000165 0.000004 -0.026904 3 H -0.002404 0.002703 0.000004 -0.000330 -0.026904 4 H -0.002404 -0.000330 0.000004 0.002703 -0.026904 5 C -0.041129 -0.002404 -0.002404 0.003393 0.240163 6 H 0.003393 0.000004 0.000004 -0.000165 -0.026904 7 H -0.002404 -0.000330 0.002703 0.000004 -0.026904 8 H -0.002404 0.002703 -0.000330 0.000004 -0.026904 9 C -0.041129 0.003393 -0.002404 -0.002404 0.240163 10 H -0.002404 0.000004 -0.000330 0.002703 -0.026904 11 H -0.002404 0.000004 0.002703 -0.000330 -0.026904 12 H 0.003393 -0.000165 0.000004 0.000004 -0.026904 13 C 4.904570 0.392626 0.392626 0.392626 0.240163 14 H 0.392626 0.496430 -0.024315 -0.024315 -0.026904 15 H 0.392626 -0.024315 0.496430 -0.024315 -0.026904 16 H 0.392626 -0.024315 -0.024315 0.496430 -0.026904 17 N 0.240163 -0.026904 -0.026904 -0.026904 6.781828 Mulliken charges: 1 1 C -0.194980 2 H 0.183296 3 H 0.183296 4 H 0.183296 5 C -0.194980 6 H 0.183296 7 H 0.183296 8 H 0.183296 9 C -0.194980 10 H 0.183296 11 H 0.183296 12 H 0.183296 13 C -0.194980 14 H 0.183296 15 H 0.183296 16 H 0.183296 17 N -0.419637 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.354909 5 C 0.354909 9 C 0.354909 13 C 0.354909 17 N -0.419637 Electronic spatial extent (au): = 457.7300 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= -25.4229 YY= -25.4229 ZZ= -25.4229 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 1.9196 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -183.3065 YYYY= -183.3065 ZZZZ= -183.3065 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -54.4235 XXZZ= -54.4235 YYZZ= -54.4235 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.108243712612D+02 E-N=-9.072957465552D+02 KE= 2.121355697767D+02 Symmetry A KE= 8.629116470306D+01 Symmetry B1 KE= 4.194813502455D+01 Symmetry B2 KE= 4.194813502455D+01 Symmetry B3 KE= 4.194813502455D+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 -0.022762747 2 1 -0.012722320 -0.007345235 0.001755599 3 1 0.012722320 -0.007345235 0.001755599 4 1 0.000000000 0.014690470 0.001755599 5 6 0.000000000 0.021460924 0.007587582 6 1 -0.012722320 -0.004103606 0.006339954 7 1 0.000000000 0.003241629 -0.014435507 8 1 0.012722320 -0.004103606 0.006339954 9 6 0.018585705 -0.010730462 0.007587582 10 1 0.002807333 0.013069655 0.006339954 11 1 0.002807333 -0.001620814 -0.014435507 12 1 -0.009914987 -0.008966049 0.006339954 13 6 -0.018585705 -0.010730462 0.007587582 14 1 0.009914987 -0.008966049 0.006339954 15 1 -0.002807333 -0.001620814 -0.014435507 16 1 -0.002807333 0.013069655 0.006339954 17 7 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.022762747 RMS 0.009599096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017495950 RMS 0.006969284 Search for a local minimum. Step number 1 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.04734 Eigenvalues --- 0.04734 0.04734 0.05715 0.05715 0.05715 Eigenvalues --- 0.05715 0.05715 0.05715 0.05715 0.05715 Eigenvalues --- 0.14384 0.14384 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.28519 Eigenvalues --- 0.28519 0.28519 0.28519 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 RFO step: Lambda=-1.21208288D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03884052 RMS(Int)= 0.00033743 Iteration 2 RMS(Cart)= 0.00045054 RMS(Int)= 0.00010788 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00010788 ClnCor: largest displacement from symmetrization is 1.94D-08 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02200 0.01444 0.00000 0.03755 0.03755 2.05955 R2 2.02200 0.01444 0.00000 0.03755 0.03755 2.05955 R3 2.02200 0.01444 0.00000 0.03755 0.03755 2.05955 R4 2.91018 -0.01750 0.00000 -0.05885 -0.05885 2.85133 R5 2.02200 0.01444 0.00000 0.03755 0.03755 2.05955 R6 2.02200 0.01444 0.00000 0.03755 0.03755 2.05955 R7 2.02200 0.01444 0.00000 0.03755 0.03755 2.05955 R8 2.91018 -0.01750 0.00000 -0.05885 -0.05885 2.85133 R9 2.02200 0.01444 0.00000 0.03755 0.03755 2.05955 R10 2.02200 0.01444 0.00000 0.03755 0.03755 2.05955 R11 2.02200 0.01444 0.00000 0.03755 0.03755 2.05955 R12 2.91018 -0.01750 0.00000 -0.05885 -0.05885 2.85133 R13 2.02200 0.01444 0.00000 0.03755 0.03755 2.05955 R14 2.02200 0.01444 0.00000 0.03755 0.03755 2.05955 R15 2.02200 0.01444 0.00000 0.03755 0.03755 2.05955 R16 2.91018 -0.01750 0.00000 -0.05885 -0.05885 2.85133 A1 1.91063 0.00328 0.00000 0.01904 0.01884 1.92947 A2 1.91063 0.00328 0.00000 0.01904 0.01884 1.92947 A3 1.91063 -0.00328 0.00000 -0.01904 -0.01924 1.89140 A4 1.91063 0.00328 0.00000 0.01904 0.01884 1.92947 A5 1.91063 -0.00328 0.00000 -0.01904 -0.01924 1.89140 A6 1.91063 -0.00328 0.00000 -0.01904 -0.01924 1.89140 A7 1.91063 0.00328 0.00000 0.01904 0.01884 1.92947 A8 1.91063 0.00328 0.00000 0.01904 0.01884 1.92947 A9 1.91063 -0.00328 0.00000 -0.01904 -0.01924 1.89140 A10 1.91063 0.00328 0.00000 0.01904 0.01884 1.92947 A11 1.91063 -0.00328 0.00000 -0.01904 -0.01924 1.89140 A12 1.91063 -0.00328 0.00000 -0.01904 -0.01924 1.89140 A13 1.91063 0.00328 0.00000 0.01904 0.01884 1.92947 A14 1.91063 0.00328 0.00000 0.01904 0.01884 1.92947 A15 1.91063 -0.00328 0.00000 -0.01904 -0.01924 1.89140 A16 1.91063 0.00328 0.00000 0.01904 0.01884 1.92947 A17 1.91063 -0.00328 0.00000 -0.01904 -0.01924 1.89140 A18 1.91063 -0.00328 0.00000 -0.01904 -0.01924 1.89140 A19 1.91063 0.00328 0.00000 0.01904 0.01884 1.92947 A20 1.91063 0.00328 0.00000 0.01904 0.01884 1.92947 A21 1.91063 -0.00328 0.00000 -0.01904 -0.01924 1.89140 A22 1.91063 0.00328 0.00000 0.01904 0.01884 1.92947 A23 1.91063 -0.00328 0.00000 -0.01904 -0.01924 1.89140 A24 1.91063 -0.00328 0.00000 -0.01904 -0.01924 1.89140 A25 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A26 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A27 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A28 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A29 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D2 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D9 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D10 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D11 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D12 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D15 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D16 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D19 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D24 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D25 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D26 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D29 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 Item Value Threshold Converged? Maximum Force 0.017496 0.000015 NO RMS Force 0.006969 0.000010 NO Maximum Displacement 0.095097 0.000060 NO RMS Displacement 0.039210 0.000040 NO Predicted change in Energy=-6.299544D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.508859 2 1 0 -0.895761 -0.517168 1.852318 3 1 0 0.895761 -0.517168 1.852318 4 1 0 0.000000 1.034336 1.852318 5 6 0 0.000000 -1.422566 -0.502953 6 1 0 -0.895761 -1.918771 -0.129849 7 1 0 0.000000 -1.401603 -1.592621 8 1 0 0.895761 -1.918771 -0.129849 9 6 0 -1.231978 0.711283 -0.502953 10 1 0 -1.213824 1.735138 -0.129849 11 1 0 -1.213824 0.700802 -1.592621 12 1 0 -2.109586 0.183634 -0.129849 13 6 0 1.231978 0.711283 -0.502953 14 1 0 2.109586 0.183634 -0.129849 15 1 0 1.213824 0.700802 -1.592621 16 1 0 1.213824 1.735138 -0.129849 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089869 0.000000 3 H 1.089869 1.791523 0.000000 4 H 1.089869 1.791523 1.791523 0.000000 5 C 2.463957 2.677580 2.677580 3.403479 0.000000 6 H 2.677580 2.427648 3.017123 3.667726 1.089869 7 H 3.403479 3.667726 3.667726 4.219171 1.089869 8 H 2.677580 3.017123 2.427648 3.667726 1.089869 9 C 2.463957 2.677580 3.403479 2.677580 2.463957 10 H 2.677580 3.017123 3.667726 2.427648 3.403479 11 H 3.403479 3.667726 4.219171 3.667726 2.677580 12 H 2.677580 2.427648 3.667726 3.017123 2.677580 13 C 2.463957 3.403479 2.677580 2.677580 2.463957 14 H 2.677580 3.667726 2.427648 3.017123 2.677580 15 H 3.403479 4.219171 3.667726 3.667726 2.677580 16 H 2.677580 3.667726 3.017123 2.427648 3.403479 17 N 1.508859 2.121540 2.121540 2.121540 1.508859 6 7 8 9 10 6 H 0.000000 7 H 1.791523 0.000000 8 H 1.791523 1.791523 0.000000 9 C 2.677580 2.677580 3.403479 0.000000 10 H 3.667726 3.667726 4.219171 1.089869 0.000000 11 H 3.017123 2.427648 3.667726 1.089869 1.791523 12 H 2.427648 3.017123 3.667726 1.089869 1.791523 13 C 3.403479 2.677580 2.677580 2.463957 2.677580 14 H 3.667726 3.017123 2.427648 3.403479 3.667726 15 H 3.667726 2.427648 3.017123 2.677580 3.017123 16 H 4.219171 3.667726 3.667726 2.677580 2.427648 17 N 2.121540 2.121540 2.121540 1.508859 2.121540 11 12 13 14 15 11 H 0.000000 12 H 1.791523 0.000000 13 C 2.677580 3.403479 0.000000 14 H 3.667726 4.219171 1.089869 0.000000 15 H 2.427648 3.667726 1.089869 1.791523 0.000000 16 H 3.017123 3.667726 1.089869 1.791523 1.791523 17 N 2.121540 2.121540 1.508859 2.121540 2.121540 16 17 16 H 0.000000 17 N 2.121540 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 0.871140 0.871140 0.871140 2 1 0 0.224904 1.491702 1.491702 3 1 0 1.491702 0.224904 1.491702 4 1 0 1.491702 1.491702 0.224904 5 6 0 -0.871140 -0.871140 0.871140 6 1 0 -1.491702 -0.224904 1.491702 7 1 0 -1.491702 -1.491702 0.224904 8 1 0 -0.224904 -1.491702 1.491702 9 6 0 -0.871140 0.871140 -0.871140 10 1 0 -0.224904 1.491702 -1.491702 11 1 0 -1.491702 0.224904 -1.491702 12 1 0 -1.491702 1.491702 -0.224904 13 6 0 0.871140 -0.871140 -0.871140 14 1 0 1.491702 -1.491702 -0.224904 15 1 0 0.224904 -1.491702 -1.491702 16 1 0 1.491702 -0.224904 -1.491702 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6304625 4.6304625 4.6304625 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 213.3547412009 Hartrees. NAtoms= 17 NActive= 17 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 5.38D-03 NBF= 36 33 33 33 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 36 33 33 33 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yy3412\Desktop\3rdyearlab\YY_[N(CH3)4]+_opt_631g_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T1) (T2) (T1) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T1) (T2) (T1) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T1) (T2) (T1) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T1) ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=52778489. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -214.181119123 A.U. after 11 cycles NFock= 11 Conv=0.86D-09 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 -0.002533192 2 1 0.000334433 0.000193085 0.001394756 3 1 -0.000334433 0.000193085 0.001394756 4 1 0.000000000 -0.000386170 0.001394756 5 6 0.000000000 0.002388316 0.000844397 6 1 0.000334433 -0.001250627 -0.000646961 7 1 0.000000000 -0.001443712 -0.000100834 8 1 -0.000334433 -0.001250627 -0.000646961 9 6 0.002068342 -0.001194158 0.000844397 10 1 -0.001250291 0.000335686 -0.000646961 11 1 -0.001250291 0.000721856 -0.000100834 12 1 -0.000915858 0.000914941 -0.000646961 13 6 -0.002068342 -0.001194158 0.000844397 14 1 0.000915858 0.000914941 -0.000646961 15 1 0.001250291 0.000721856 -0.000100834 16 1 0.001250291 0.000335686 -0.000646961 17 7 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002533192 RMS 0.000998056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001651076 RMS 0.000899904 Search for a local minimum. Step number 2 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.55D-03 DEPred=-6.30D-03 R= 8.82D-01 TightC=F SS= 1.41D+00 RLast= 1.99D-01 DXNew= 5.0454D-01 5.9602D-01 Trust test= 8.82D-01 RLast= 1.99D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.04734 Eigenvalues --- 0.04734 0.04734 0.05919 0.05919 0.05919 Eigenvalues --- 0.05919 0.05919 0.05919 0.05919 0.05919 Eigenvalues --- 0.14384 0.14384 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.17413 0.28519 Eigenvalues --- 0.28519 0.28519 0.30323 0.36398 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 RFO step: Lambda=-2.41368989D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.07910. Iteration 1 RMS(Cart)= 0.00802315 RMS(Int)= 0.00002846 Iteration 2 RMS(Cart)= 0.00002522 RMS(Int)= 0.00001225 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001225 ClnCor: largest displacement from symmetrization is 1.97D-08 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05955 0.00007 -0.00297 0.00408 0.00111 2.06067 R2 2.05955 0.00007 -0.00297 0.00408 0.00111 2.06067 R3 2.05955 0.00007 -0.00297 0.00408 0.00111 2.06067 R4 2.85133 0.00165 0.00465 -0.00085 0.00381 2.85514 R5 2.05955 0.00007 -0.00297 0.00408 0.00111 2.06067 R6 2.05955 0.00007 -0.00297 0.00408 0.00111 2.06067 R7 2.05955 0.00007 -0.00297 0.00408 0.00111 2.06067 R8 2.85133 0.00165 0.00465 -0.00085 0.00381 2.85514 R9 2.05955 0.00007 -0.00297 0.00408 0.00111 2.06067 R10 2.05955 0.00007 -0.00297 0.00408 0.00111 2.06067 R11 2.05955 0.00007 -0.00297 0.00408 0.00111 2.06067 R12 2.85133 0.00165 0.00465 -0.00085 0.00381 2.85514 R13 2.05955 0.00007 -0.00297 0.00408 0.00111 2.06067 R14 2.05955 0.00007 -0.00297 0.00408 0.00111 2.06067 R15 2.05955 0.00007 -0.00297 0.00408 0.00111 2.06067 R16 2.85133 0.00165 0.00465 -0.00085 0.00381 2.85514 A1 1.92947 -0.00149 -0.00149 -0.00653 -0.00805 1.92142 A2 1.92947 -0.00149 -0.00149 -0.00653 -0.00805 1.92142 A3 1.89140 0.00155 0.00152 0.00682 0.00832 1.89972 A4 1.92947 -0.00149 -0.00149 -0.00653 -0.00805 1.92142 A5 1.89140 0.00155 0.00152 0.00682 0.00832 1.89972 A6 1.89140 0.00155 0.00152 0.00682 0.00832 1.89972 A7 1.92947 -0.00149 -0.00149 -0.00653 -0.00805 1.92142 A8 1.92947 -0.00149 -0.00149 -0.00653 -0.00805 1.92142 A9 1.89140 0.00155 0.00152 0.00682 0.00832 1.89972 A10 1.92947 -0.00149 -0.00149 -0.00653 -0.00805 1.92142 A11 1.89140 0.00155 0.00152 0.00682 0.00832 1.89972 A12 1.89140 0.00155 0.00152 0.00682 0.00832 1.89972 A13 1.92947 -0.00149 -0.00149 -0.00653 -0.00805 1.92142 A14 1.92947 -0.00149 -0.00149 -0.00653 -0.00805 1.92142 A15 1.89140 0.00155 0.00152 0.00682 0.00832 1.89972 A16 1.92947 -0.00149 -0.00149 -0.00653 -0.00805 1.92142 A17 1.89140 0.00155 0.00152 0.00682 0.00832 1.89972 A18 1.89140 0.00155 0.00152 0.00682 0.00832 1.89972 A19 1.92947 -0.00149 -0.00149 -0.00653 -0.00805 1.92142 A20 1.92947 -0.00149 -0.00149 -0.00653 -0.00805 1.92142 A21 1.89140 0.00155 0.00152 0.00682 0.00832 1.89972 A22 1.92947 -0.00149 -0.00149 -0.00653 -0.00805 1.92142 A23 1.89140 0.00155 0.00152 0.00682 0.00832 1.89972 A24 1.89140 0.00155 0.00152 0.00682 0.00832 1.89972 A25 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A26 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A27 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A28 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A29 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D2 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D9 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D10 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D11 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D15 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D16 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D19 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D24 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D25 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D26 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D29 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D30 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 Item Value Threshold Converged? Maximum Force 0.001651 0.000015 NO RMS Force 0.000900 0.000010 NO Maximum Displacement 0.020707 0.000060 NO RMS Displacement 0.008030 0.000040 NO Predicted change in Energy=-1.629070D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.510874 2 1 0 -0.893740 -0.516001 1.863115 3 1 0 0.893740 -0.516001 1.863115 4 1 0 0.000000 1.032002 1.863115 5 6 0 0.000000 -1.424466 -0.503625 6 1 0 -0.893740 -1.928562 -0.134548 7 1 0 0.000000 -1.412561 -1.594019 8 1 0 0.893740 -1.928562 -0.134548 9 6 0 -1.233624 0.712233 -0.503625 10 1 0 -1.223314 1.738282 -0.134548 11 1 0 -1.223314 0.706281 -1.594019 12 1 0 -2.117054 0.190280 -0.134548 13 6 0 1.233624 0.712233 -0.503625 14 1 0 2.117054 0.190280 -0.134548 15 1 0 1.223314 0.706281 -1.594019 16 1 0 1.223314 1.738282 -0.134548 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090459 0.000000 3 H 1.090459 1.787480 0.000000 4 H 1.090459 1.787480 1.787480 0.000000 5 C 2.467247 2.688036 2.688036 3.411113 0.000000 6 H 2.688036 2.446627 3.030028 3.681626 1.090459 7 H 3.411113 3.681626 3.681626 4.234107 1.090459 8 H 2.688036 3.030028 2.446627 3.681626 1.090459 9 C 2.467247 2.688036 3.411113 2.688036 2.467247 10 H 2.688036 3.030028 3.681626 2.446627 3.411113 11 H 3.411113 3.681626 4.234107 3.681626 2.688036 12 H 2.688036 2.446627 3.681626 3.030028 2.688036 13 C 2.467247 3.411113 2.688036 2.688036 2.467247 14 H 2.688036 3.681626 2.446627 3.030028 2.688036 15 H 3.411113 4.234107 3.681626 3.681626 2.688036 16 H 2.688036 3.681626 3.030028 2.446627 3.411113 17 N 1.510874 2.129842 2.129842 2.129842 1.510874 6 7 8 9 10 6 H 0.000000 7 H 1.787480 0.000000 8 H 1.787480 1.787480 0.000000 9 C 2.688036 2.688036 3.411113 0.000000 10 H 3.681626 3.681626 4.234107 1.090459 0.000000 11 H 3.030028 2.446627 3.681626 1.090459 1.787480 12 H 2.446627 3.030028 3.681626 1.090459 1.787480 13 C 3.411113 2.688036 2.688036 2.467247 2.688036 14 H 3.681626 3.030028 2.446627 3.411113 3.681626 15 H 3.681626 2.446627 3.030028 2.688036 3.030028 16 H 4.234107 3.681626 3.681626 2.688036 2.446627 17 N 2.129842 2.129842 2.129842 1.510874 2.129842 11 12 13 14 15 11 H 0.000000 12 H 1.787480 0.000000 13 C 2.688036 3.411113 0.000000 14 H 3.681626 4.234107 1.090459 0.000000 15 H 2.446627 3.681626 1.090459 1.787480 0.000000 16 H 3.030028 3.681626 1.090459 1.787480 1.787480 17 N 2.129842 2.129842 1.510874 2.129842 2.129842 16 17 16 H 0.000000 17 N 2.129842 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 0.872304 0.872304 0.872304 2 1 0 0.233044 1.496983 1.496983 3 1 0 1.496983 0.233044 1.496983 4 1 0 1.496983 1.496983 0.233044 5 6 0 -0.872304 -0.872304 0.872304 6 1 0 -1.496983 -0.233044 1.496983 7 1 0 -1.496983 -1.496983 0.233044 8 1 0 -0.233044 -1.496983 1.496983 9 6 0 -0.872304 0.872304 -0.872304 10 1 0 -0.233044 1.496983 -1.496983 11 1 0 -1.496983 0.233044 -1.496983 12 1 0 -1.496983 1.496983 -0.233044 13 6 0 0.872304 -0.872304 -0.872304 14 1 0 1.496983 -1.496983 -0.233044 15 1 0 0.233044 -1.496983 -1.496983 16 1 0 1.496983 -0.233044 -1.496983 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6102182 4.6102182 4.6102182 Standard basis: 6-31G(d,p) (6D, 7F) There are 36 symmetry adapted cartesian basis functions of A symmetry. There are 33 symmetry adapted cartesian basis functions of B1 symmetry. There are 33 symmetry adapted cartesian basis functions of B2 symmetry. There are 33 symmetry adapted cartesian basis functions of B3 symmetry. There are 36 symmetry adapted basis functions of A symmetry. There are 33 symmetry adapted basis functions of B1 symmetry. There are 33 symmetry adapted basis functions of B2 symmetry. There are 33 symmetry adapted basis functions of B3 symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 212.9410000651 Hartrees. NAtoms= 17 NActive= 17 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 5.46D-03 NBF= 36 33 33 33 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 36 33 33 33 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yy3412\Desktop\3rdyearlab\YY_[N(CH3)4]+_opt_631g_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T1) (T2) (T1) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T1) (T2) (T1) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T1) (T2) (T1) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T1) (T2) ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=52778489. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -214.181278973 A.U. after 10 cycles NFock= 10 Conv=0.49D-09 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 -0.000682359 2 1 0.000191028 0.000110290 -0.000019628 3 1 -0.000191028 0.000110290 -0.000019628 4 1 0.000000000 -0.000220580 -0.000019628 5 6 0.000000000 0.000643334 0.000227453 6 1 0.000191028 0.000055269 -0.000097440 7 1 0.000000000 -0.000055021 0.000214508 8 1 -0.000191028 0.000055269 -0.000097440 9 6 0.000557144 -0.000321667 0.000227453 10 1 -0.000047650 -0.000193070 -0.000097440 11 1 -0.000047650 0.000027511 0.000214508 12 1 0.000143378 0.000137801 -0.000097440 13 6 -0.000557144 -0.000321667 0.000227453 14 1 -0.000143378 0.000137801 -0.000097440 15 1 0.000047650 0.000027511 0.000214508 16 1 0.000047650 -0.000193070 -0.000097440 17 7 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000682359 RMS 0.000219221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000741244 RMS 0.000185621 Search for a local minimum. Step number 3 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.60D-04 DEPred=-1.63D-04 R= 9.81D-01 TightC=F SS= 1.41D+00 RLast= 4.10D-02 DXNew= 8.4853D-01 1.2297D-01 Trust test= 9.81D-01 RLast= 4.10D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.04734 Eigenvalues --- 0.04734 0.04734 0.05831 0.05831 0.05831 Eigenvalues --- 0.05831 0.05831 0.05831 0.05831 0.05831 Eigenvalues --- 0.14384 0.14384 0.15111 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.28519 Eigenvalues --- 0.28519 0.28519 0.34538 0.37200 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-5.09809224D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98969 0.01031 Iteration 1 RMS(Cart)= 0.00084127 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000009 ClnCor: largest displacement from symmetrization is 5.58D-09 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06067 -0.00022 -0.00001 -0.00050 -0.00051 2.06016 R2 2.06067 -0.00022 -0.00001 -0.00050 -0.00051 2.06016 R3 2.06067 -0.00022 -0.00001 -0.00050 -0.00051 2.06016 R4 2.85514 -0.00074 -0.00004 -0.00244 -0.00248 2.85266 R5 2.06067 -0.00022 -0.00001 -0.00050 -0.00051 2.06016 R6 2.06067 -0.00022 -0.00001 -0.00050 -0.00051 2.06016 R7 2.06067 -0.00022 -0.00001 -0.00050 -0.00051 2.06016 R8 2.85514 -0.00074 -0.00004 -0.00244 -0.00248 2.85266 R9 2.06067 -0.00022 -0.00001 -0.00050 -0.00051 2.06016 R10 2.06067 -0.00022 -0.00001 -0.00050 -0.00051 2.06016 R11 2.06067 -0.00022 -0.00001 -0.00050 -0.00051 2.06016 R12 2.85514 -0.00074 -0.00004 -0.00244 -0.00248 2.85266 R13 2.06067 -0.00022 -0.00001 -0.00050 -0.00051 2.06016 R14 2.06067 -0.00022 -0.00001 -0.00050 -0.00051 2.06016 R15 2.06067 -0.00022 -0.00001 -0.00050 -0.00051 2.06016 R16 2.85514 -0.00074 -0.00004 -0.00244 -0.00248 2.85266 A1 1.92142 -0.00005 0.00008 -0.00070 -0.00062 1.92080 A2 1.92142 -0.00005 0.00008 -0.00070 -0.00062 1.92080 A3 1.89972 0.00006 -0.00009 0.00072 0.00064 1.90035 A4 1.92142 -0.00005 0.00008 -0.00070 -0.00062 1.92080 A5 1.89972 0.00006 -0.00009 0.00072 0.00064 1.90035 A6 1.89972 0.00006 -0.00009 0.00072 0.00064 1.90035 A7 1.92142 -0.00005 0.00008 -0.00070 -0.00062 1.92080 A8 1.92142 -0.00005 0.00008 -0.00070 -0.00062 1.92080 A9 1.89972 0.00006 -0.00009 0.00072 0.00064 1.90035 A10 1.92142 -0.00005 0.00008 -0.00070 -0.00062 1.92080 A11 1.89972 0.00006 -0.00009 0.00072 0.00064 1.90035 A12 1.89972 0.00006 -0.00009 0.00072 0.00064 1.90035 A13 1.92142 -0.00005 0.00008 -0.00070 -0.00062 1.92080 A14 1.92142 -0.00005 0.00008 -0.00070 -0.00062 1.92080 A15 1.89972 0.00006 -0.00009 0.00072 0.00064 1.90035 A16 1.92142 -0.00005 0.00008 -0.00070 -0.00062 1.92080 A17 1.89972 0.00006 -0.00009 0.00072 0.00064 1.90035 A18 1.89972 0.00006 -0.00009 0.00072 0.00064 1.90035 A19 1.92142 -0.00005 0.00008 -0.00070 -0.00062 1.92080 A20 1.92142 -0.00005 0.00008 -0.00070 -0.00062 1.92080 A21 1.89972 0.00006 -0.00009 0.00072 0.00064 1.90035 A22 1.92142 -0.00005 0.00008 -0.00070 -0.00062 1.92080 A23 1.89972 0.00006 -0.00009 0.00072 0.00064 1.90035 A24 1.89972 0.00006 -0.00009 0.00072 0.00064 1.90035 A25 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A26 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A27 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A28 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A29 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D2 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D9 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D10 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D11 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D15 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D16 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D19 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D24 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D25 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D26 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D29 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 Item Value Threshold Converged? Maximum Force 0.000741 0.000015 NO RMS Force 0.000186 0.000010 NO Maximum Displacement 0.002479 0.000060 NO RMS Displacement 0.000842 0.000040 NO Predicted change in Energy=-4.746828D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.509563 2 1 0 -0.893325 -0.515761 1.862372 3 1 0 0.893325 -0.515761 1.862372 4 1 0 0.000000 1.031523 1.862372 5 6 0 0.000000 -1.423229 -0.503188 6 1 0 -0.893325 -1.927782 -0.134526 7 1 0 0.000000 -1.412020 -1.593320 8 1 0 0.893325 -1.927782 -0.134526 9 6 0 -1.232553 0.711615 -0.503188 10 1 0 -1.222846 1.737533 -0.134526 11 1 0 -1.222846 0.706010 -1.593320 12 1 0 -2.116170 0.190249 -0.134526 13 6 0 1.232553 0.711615 -0.503188 14 1 0 2.116170 0.190249 -0.134526 15 1 0 1.222845 0.706010 -1.593320 16 1 0 1.222845 1.737533 -0.134526 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090190 0.000000 3 H 1.090190 1.786650 0.000000 4 H 1.090190 1.786650 1.786650 0.000000 5 C 2.465105 2.686522 2.686522 3.409058 0.000000 6 H 2.686522 2.445691 3.028782 3.680097 1.090190 7 H 3.409058 3.680097 3.680097 4.232341 1.090190 8 H 2.686522 3.028782 2.445691 3.680097 1.090190 9 C 2.465105 2.686522 3.409058 2.686522 2.465105 10 H 2.686522 3.028782 3.680097 2.445691 3.409058 11 H 3.409058 3.680097 4.232341 3.680097 2.686522 12 H 2.686522 2.445691 3.680097 3.028782 2.686522 13 C 2.465105 3.409058 2.686522 2.686522 2.465105 14 H 2.686522 3.680097 2.445691 3.028782 2.686522 15 H 3.409058 4.232341 3.680097 3.680097 2.686522 16 H 2.686522 3.680097 3.028782 2.445691 3.409058 17 N 1.509563 2.128960 2.128960 2.128960 1.509563 6 7 8 9 10 6 H 0.000000 7 H 1.786650 0.000000 8 H 1.786650 1.786650 0.000000 9 C 2.686522 2.686522 3.409058 0.000000 10 H 3.680097 3.680097 4.232341 1.090190 0.000000 11 H 3.028782 2.445691 3.680097 1.090190 1.786650 12 H 2.445691 3.028782 3.680097 1.090190 1.786650 13 C 3.409058 2.686522 2.686522 2.465105 2.686522 14 H 3.680097 3.028782 2.445691 3.409058 3.680097 15 H 3.680097 2.445691 3.028782 2.686522 3.028782 16 H 4.232341 3.680097 3.680097 2.686522 2.445691 17 N 2.128960 2.128960 2.128960 1.509563 2.128960 11 12 13 14 15 11 H 0.000000 12 H 1.786650 0.000000 13 C 2.686522 3.409058 0.000000 14 H 3.680097 4.232341 1.090190 0.000000 15 H 2.445691 3.680097 1.090190 1.786650 0.000000 16 H 3.028782 3.680097 1.090190 1.786650 1.786650 17 N 2.128960 2.128960 1.509563 2.128960 2.128960 16 17 16 H 0.000000 17 N 2.128960 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 0.871546 0.871546 0.871546 2 1 0 0.233006 1.496358 1.496358 3 1 0 1.496358 0.233006 1.496358 4 1 0 1.496358 1.496358 0.233006 5 6 0 -0.871546 -0.871546 0.871546 6 1 0 -1.496358 -0.233006 1.496358 7 1 0 -1.496358 -1.496358 0.233006 8 1 0 -0.233006 -1.496358 1.496358 9 6 0 -0.871546 0.871546 -0.871546 10 1 0 -0.233006 1.496358 -1.496358 11 1 0 -1.496358 0.233006 -1.496358 12 1 0 -1.496358 1.496358 -0.233006 13 6 0 0.871546 -0.871546 -0.871546 14 1 0 1.496358 -1.496358 -0.233006 15 1 0 0.233006 -1.496358 -1.496358 16 1 0 1.496358 -0.233006 -1.496358 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6168337 4.6168337 4.6168337 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 213.0776401537 Hartrees. NAtoms= 17 NActive= 17 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 5.45D-03 NBF= 36 33 33 33 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 36 33 33 33 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yy3412\Desktop\3rdyearlab\YY_[N(CH3)4]+_opt_631g_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T1) (T2) (T1) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T1) (T2) (T1) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T1) (T2) (T1) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T1) (T2) Keep R1 ints in memory in symmetry-blocked form, NReq=52778489. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181284165 A.U. after 7 cycles NFock= 7 Conv=0.30D-09 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 -0.000067203 2 1 0.000017199 0.000009930 0.000000071 3 1 -0.000017199 0.000009930 0.000000071 4 1 0.000000000 -0.000019860 0.000000071 5 6 0.000000000 0.000063360 0.000022401 6 1 0.000017199 0.000003243 -0.000009386 7 1 0.000000000 -0.000006687 0.000018701 8 1 -0.000017199 0.000003243 -0.000009386 9 6 0.000054871 -0.000031680 0.000022401 10 1 -0.000005791 -0.000016516 -0.000009386 11 1 -0.000005791 0.000003344 0.000018701 12 1 0.000011408 0.000013274 -0.000009386 13 6 -0.000054871 -0.000031680 0.000022401 14 1 -0.000011408 0.000013274 -0.000009386 15 1 0.000005791 0.000003344 0.000018701 16 1 0.000005791 -0.000016516 -0.000009386 17 7 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067203 RMS 0.000021143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066989 RMS 0.000016848 Search for a local minimum. Step number 4 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.19D-06 DEPred=-4.75D-06 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 6.10D-03 DXNew= 8.4853D-01 1.8293D-02 Trust test= 1.09D+00 RLast= 6.10D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.04734 Eigenvalues --- 0.04734 0.04734 0.05824 0.05824 0.05824 Eigenvalues --- 0.05824 0.05824 0.05824 0.05824 0.05824 Eigenvalues --- 0.14384 0.14384 0.14584 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.28519 Eigenvalues --- 0.28519 0.28519 0.33140 0.36937 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-4.48704187D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.10279 -0.10154 -0.00125 Iteration 1 RMS(Cart)= 0.00008100 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 1.58D-08 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06016 -0.00002 -0.00005 0.00000 -0.00005 2.06011 R2 2.06016 -0.00002 -0.00005 0.00000 -0.00005 2.06011 R3 2.06016 -0.00002 -0.00005 0.00000 -0.00005 2.06011 R4 2.85266 -0.00007 -0.00025 0.00000 -0.00025 2.85241 R5 2.06016 -0.00002 -0.00005 0.00000 -0.00005 2.06011 R6 2.06016 -0.00002 -0.00005 0.00000 -0.00005 2.06011 R7 2.06016 -0.00002 -0.00005 0.00000 -0.00005 2.06011 R8 2.85266 -0.00007 -0.00025 0.00000 -0.00025 2.85241 R9 2.06016 -0.00002 -0.00005 0.00000 -0.00005 2.06011 R10 2.06016 -0.00002 -0.00005 0.00000 -0.00005 2.06011 R11 2.06016 -0.00002 -0.00005 0.00000 -0.00005 2.06011 R12 2.85266 -0.00007 -0.00025 0.00000 -0.00025 2.85241 R13 2.06016 -0.00002 -0.00005 0.00000 -0.00005 2.06011 R14 2.06016 -0.00002 -0.00005 0.00000 -0.00005 2.06011 R15 2.06016 -0.00002 -0.00005 0.00000 -0.00005 2.06011 R16 2.85266 -0.00007 -0.00025 0.00000 -0.00025 2.85241 A1 1.92080 -0.00001 -0.00007 0.00000 -0.00007 1.92073 A2 1.92080 -0.00001 -0.00007 0.00000 -0.00007 1.92073 A3 1.90035 0.00001 0.00008 0.00000 0.00008 1.90043 A4 1.92080 -0.00001 -0.00007 0.00000 -0.00007 1.92073 A5 1.90035 0.00001 0.00008 0.00000 0.00008 1.90043 A6 1.90035 0.00001 0.00008 0.00000 0.00008 1.90043 A7 1.92080 -0.00001 -0.00007 0.00000 -0.00007 1.92073 A8 1.92080 -0.00001 -0.00007 0.00000 -0.00007 1.92073 A9 1.90035 0.00001 0.00008 0.00000 0.00008 1.90043 A10 1.92080 -0.00001 -0.00007 0.00000 -0.00007 1.92073 A11 1.90035 0.00001 0.00008 0.00000 0.00008 1.90043 A12 1.90035 0.00001 0.00008 0.00000 0.00008 1.90043 A13 1.92080 -0.00001 -0.00007 0.00000 -0.00007 1.92073 A14 1.92080 -0.00001 -0.00007 0.00000 -0.00007 1.92073 A15 1.90035 0.00001 0.00008 0.00000 0.00008 1.90043 A16 1.92080 -0.00001 -0.00007 0.00000 -0.00007 1.92073 A17 1.90035 0.00001 0.00008 0.00000 0.00008 1.90043 A18 1.90035 0.00001 0.00008 0.00000 0.00008 1.90043 A19 1.92080 -0.00001 -0.00007 0.00000 -0.00007 1.92073 A20 1.92080 -0.00001 -0.00007 0.00000 -0.00007 1.92073 A21 1.90035 0.00001 0.00008 0.00000 0.00008 1.90043 A22 1.92080 -0.00001 -0.00007 0.00000 -0.00007 1.92073 A23 1.90035 0.00001 0.00008 0.00000 0.00008 1.90043 A24 1.90035 0.00001 0.00008 0.00000 0.00008 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 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D9 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D10 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D11 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D15 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D16 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D19 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D24 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D25 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D26 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D29 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 Item Value Threshold Converged? Maximum Force 0.000067 0.000015 NO RMS Force 0.000017 0.000010 NO Maximum Displacement 0.000252 0.000060 NO RMS Displacement 0.000081 0.000040 NO Predicted change in Energy=-4.534100D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.509429 2 1 0 -0.893281 -0.515736 1.862309 3 1 0 0.893281 -0.515736 1.862309 4 1 0 0.000000 1.031472 1.862309 5 6 0 0.000000 -1.423103 -0.503143 6 1 0 -0.893281 -1.927713 -0.134529 7 1 0 0.000000 -1.411978 -1.593250 8 1 0 0.893281 -1.927713 -0.134529 9 6 0 -1.232444 0.711552 -0.503143 10 1 0 -1.222808 1.737460 -0.134529 11 1 0 -1.222808 0.705989 -1.593250 12 1 0 -2.116089 0.190253 -0.134529 13 6 0 1.232444 0.711552 -0.503143 14 1 0 2.116089 0.190253 -0.134529 15 1 0 1.222808 0.705989 -1.593250 16 1 0 1.222808 1.737460 -0.134529 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090164 0.000000 3 H 1.090164 1.786561 0.000000 4 H 1.090164 1.786561 1.786561 0.000000 5 C 2.464887 2.686378 2.686378 3.408856 0.000000 6 H 2.686378 2.445617 3.028670 3.679958 1.090164 7 H 3.408856 3.679958 3.679958 4.232178 1.090164 8 H 2.686378 3.028670 2.445617 3.679958 1.090164 9 C 2.464887 2.686378 3.408856 2.686378 2.464887 10 H 2.686378 3.028670 3.679958 2.445617 3.408856 11 H 3.408856 3.679958 4.232178 3.679958 2.686378 12 H 2.686378 2.445617 3.679958 3.028670 2.686378 13 C 2.464887 3.408856 2.686378 2.686378 2.464887 14 H 2.686378 3.679958 2.445617 3.028670 2.686378 15 H 3.408856 4.232178 3.679958 3.679958 2.686378 16 H 2.686378 3.679958 3.028670 2.445617 3.408856 17 N 1.509429 2.128879 2.128879 2.128879 1.509429 6 7 8 9 10 6 H 0.000000 7 H 1.786561 0.000000 8 H 1.786561 1.786561 0.000000 9 C 2.686378 2.686378 3.408856 0.000000 10 H 3.679958 3.679958 4.232178 1.090164 0.000000 11 H 3.028670 2.445617 3.679958 1.090164 1.786561 12 H 2.445617 3.028670 3.679958 1.090164 1.786561 13 C 3.408856 2.686378 2.686378 2.464887 2.686378 14 H 3.679958 3.028670 2.445617 3.408856 3.679958 15 H 3.679958 2.445617 3.028670 2.686378 3.028670 16 H 4.232178 3.679958 3.679958 2.686378 2.445617 17 N 2.128879 2.128879 2.128879 1.509429 2.128879 11 12 13 14 15 11 H 0.000000 12 H 1.786561 0.000000 13 C 2.686378 3.408856 0.000000 14 H 3.679958 4.232178 1.090164 0.000000 15 H 2.445617 3.679958 1.090164 1.786561 0.000000 16 H 3.028670 3.679958 1.090164 1.786561 1.786561 17 N 2.128879 2.128879 1.509429 2.128879 2.128879 16 17 16 H 0.000000 17 N 2.128879 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 0.233011 1.496301 1.496301 3 1 0 1.496301 0.233011 1.496301 4 1 0 1.496301 1.496301 0.233011 5 6 0 -0.871469 -0.871469 0.871469 6 1 0 -1.496301 -0.233011 1.496301 7 1 0 -1.496301 -1.496301 0.233011 8 1 0 -0.233011 -1.496301 1.496301 9 6 0 -0.871469 0.871469 -0.871469 10 1 0 -0.233011 1.496301 -1.496301 11 1 0 -1.496301 0.233011 -1.496301 12 1 0 -1.496301 1.496301 -0.233011 13 6 0 0.871469 -0.871469 -0.871469 14 1 0 1.496301 -1.496301 -0.233011 15 1 0 0.233011 -1.496301 -1.496301 16 1 0 1.496301 -0.233011 -1.496301 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174940 4.6174940 4.6174940 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 213.0912260859 Hartrees. NAtoms= 17 NActive= 17 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 5.45D-03 NBF= 36 33 33 33 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 36 33 33 33 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yy3412\Desktop\3rdyearlab\YY_[N(CH3)4]+_opt_631g_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T1) (T2) (T1) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T1) (T2) (T1) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T1) (T2) (T1) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T1) (T2) Keep R1 ints in memory in symmetry-blocked form, NReq=52778489. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181284210 A.U. after 6 cycles NFock= 6 Conv=0.44D-09 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.000000173 2 1 -0.000000039 -0.000000022 0.000000049 3 1 0.000000039 -0.000000022 0.000000049 4 1 0.000000000 0.000000045 0.000000049 5 6 0.000000000 -0.000000163 -0.000000058 6 1 -0.000000039 -0.000000054 0.000000005 7 1 0.000000000 -0.000000031 -0.000000059 8 1 0.000000039 -0.000000054 0.000000005 9 6 -0.000000141 0.000000082 -0.000000058 10 1 -0.000000027 0.000000060 0.000000005 11 1 -0.000000027 0.000000016 -0.000000059 12 1 -0.000000066 -0.000000007 0.000000005 13 6 0.000000141 0.000000082 -0.000000058 14 1 0.000000066 -0.000000007 0.000000005 15 1 0.000000027 0.000000016 -0.000000059 16 1 0.000000027 0.000000060 0.000000005 17 7 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000173 RMS 0.000000058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000319 RMS 0.000000076 Search for a local minimum. Step number 5 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -4.51D-08 DEPred=-4.53D-08 R= 9.96D-01 Trust test= 9.96D-01 RLast= 6.47D-04 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.04734 Eigenvalues --- 0.04734 0.04734 0.05824 0.05824 0.05824 Eigenvalues --- 0.05824 0.05824 0.05824 0.05824 0.05824 Eigenvalues --- 0.14384 0.14384 0.14568 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.28519 Eigenvalues --- 0.28519 0.28519 0.33240 0.36986 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-8.21971100D-13. DidBck=F Rises=F RFO-DIIS coefs: 0.98342 0.01796 -0.00132 -0.00005 Iteration 1 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.54D-11 for atom 2. 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 2.06011 R2 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.85241 0.00000 0.00000 0.00000 0.00000 2.85241 R5 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R6 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R7 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R8 2.85241 0.00000 0.00000 0.00000 0.00000 2.85241 R9 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R10 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R11 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R12 2.85241 0.00000 0.00000 0.00000 0.00000 2.85241 R13 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R14 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R15 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R16 2.85241 0.00000 0.00000 0.00000 0.00000 2.85241 A1 1.92073 0.00000 0.00000 0.00000 0.00000 1.92073 A2 1.92073 0.00000 0.00000 0.00000 0.00000 1.92073 A3 1.90043 0.00000 0.00000 0.00000 0.00000 1.90043 A4 1.92073 0.00000 0.00000 0.00000 0.00000 1.92073 A5 1.90043 0.00000 0.00000 0.00000 0.00000 1.90043 A6 1.90043 0.00000 0.00000 0.00000 0.00000 1.90043 A7 1.92073 0.00000 0.00000 0.00000 0.00000 1.92073 A8 1.92073 0.00000 0.00000 0.00000 0.00000 1.92073 A9 1.90043 0.00000 0.00000 0.00000 0.00000 1.90043 A10 1.92073 0.00000 0.00000 0.00000 0.00000 1.92073 A11 1.90043 0.00000 0.00000 0.00000 0.00000 1.90043 A12 1.90043 0.00000 0.00000 0.00000 0.00000 1.90043 A13 1.92073 0.00000 0.00000 0.00000 0.00000 1.92073 A14 1.92073 0.00000 0.00000 0.00000 0.00000 1.92073 A15 1.90043 0.00000 0.00000 0.00000 0.00000 1.90043 A16 1.92073 0.00000 0.00000 0.00000 0.00000 1.92073 A17 1.90043 0.00000 0.00000 0.00000 0.00000 1.90043 A18 1.90043 0.00000 0.00000 0.00000 0.00000 1.90043 A19 1.92073 0.00000 0.00000 0.00000 0.00000 1.92073 A20 1.92073 0.00000 0.00000 0.00000 0.00000 1.92073 A21 1.90043 0.00000 0.00000 0.00000 0.00000 1.90043 A22 1.92073 0.00000 0.00000 0.00000 0.00000 1.92073 A23 1.90043 0.00000 0.00000 0.00000 0.00000 1.90043 A24 1.90043 0.00000 0.00000 0.00000 0.00000 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 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D9 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D10 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D11 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D15 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D16 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D19 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D24 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D25 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D26 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D29 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 Item Value Threshold Converged? Maximum Force 0.000000 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000001 0.000060 YES RMS Displacement 0.000000 0.000040 YES Predicted change in Energy=-7.174953D-13 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) 110.0496 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.0496 -DE/DX = 0.0 ! ! A3 A(2,1,17) 108.8865 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.0496 -DE/DX = 0.0 ! ! A5 A(3,1,17) 108.8865 -DE/DX = 0.0 ! ! A6 A(4,1,17) 108.8865 -DE/DX = 0.0 ! ! A7 A(6,5,7) 110.0496 -DE/DX = 0.0 ! ! A8 A(6,5,8) 110.0496 -DE/DX = 0.0 ! ! A9 A(6,5,17) 108.8865 -DE/DX = 0.0 ! ! A10 A(7,5,8) 110.0496 -DE/DX = 0.0 ! ! A11 A(7,5,17) 108.8865 -DE/DX = 0.0 ! ! A12 A(8,5,17) 108.8865 -DE/DX = 0.0 ! ! A13 A(10,9,11) 110.0496 -DE/DX = 0.0 ! ! A14 A(10,9,12) 110.0496 -DE/DX = 0.0 ! ! A15 A(10,9,17) 108.8865 -DE/DX = 0.0 ! ! A16 A(11,9,12) 110.0496 -DE/DX = 0.0 ! ! A17 A(11,9,17) 108.8865 -DE/DX = 0.0 ! ! A18 A(12,9,17) 108.8865 -DE/DX = 0.0 ! ! A19 A(14,13,15) 110.0496 -DE/DX = 0.0 ! ! A20 A(14,13,16) 110.0496 -DE/DX = 0.0 ! ! A21 A(14,13,17) 108.8865 -DE/DX = 0.0 ! ! A22 A(15,13,16) 110.0496 -DE/DX = 0.0 ! ! A23 A(15,13,17) 108.8865 -DE/DX = 0.0 ! ! A24 A(16,13,17) 108.8865 -DE/DX = 0.0 ! ! A25 A(1,17,5) 109.4712 -DE/DX = 0.0 ! ! A26 A(1,17,9) 109.4712 -DE/DX = 0.0 ! ! A27 A(1,17,13) 109.4712 -DE/DX = 0.0 ! ! A28 A(5,17,9) 109.4712 -DE/DX = 0.0 ! ! A29 A(5,17,13) 109.4712 -DE/DX = 0.0 ! ! A30 A(9,17,13) 109.4712 -DE/DX = 0.0 ! ! D1 D(2,1,17,5) -60.0 -DE/DX = 0.0 ! ! D2 D(2,1,17,9) 60.0 -DE/DX = 0.0 ! ! D3 D(2,1,17,13) 180.0 -DE/DX = 0.0 ! ! D4 D(3,1,17,5) 60.0 -DE/DX = 0.0 ! ! D5 D(3,1,17,9) 180.0 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) -60.0 -DE/DX = 0.0 ! ! D7 D(4,1,17,5) 180.0 -DE/DX = 0.0 ! ! D8 D(4,1,17,9) -60.0 -DE/DX = 0.0 ! ! D9 D(4,1,17,13) 60.0 -DE/DX = 0.0 ! ! D10 D(6,5,17,1) 60.0 -DE/DX = 0.0 ! ! D11 D(6,5,17,9) -60.0 -DE/DX = 0.0 ! ! D12 D(6,5,17,13) 180.0 -DE/DX = 0.0 ! ! D13 D(7,5,17,1) 180.0 -DE/DX = 0.0 ! ! D14 D(7,5,17,9) 60.0 -DE/DX = 0.0 ! ! D15 D(7,5,17,13) -60.0 -DE/DX = 0.0 ! ! D16 D(8,5,17,1) -60.0 -DE/DX = 0.0 ! ! D17 D(8,5,17,9) 180.0 -DE/DX = 0.0 ! ! D18 D(8,5,17,13) 60.0 -DE/DX = 0.0 ! ! D19 D(10,9,17,1) 60.0 -DE/DX = 0.0 ! ! D20 D(10,9,17,5) 180.0 -DE/DX = 0.0 ! ! D21 D(10,9,17,13) -60.0 -DE/DX = 0.0 ! ! D22 D(11,9,17,1) 180.0 -DE/DX = 0.0 ! ! D23 D(11,9,17,5) -60.0 -DE/DX = 0.0 ! ! D24 D(11,9,17,13) 60.0 -DE/DX = 0.0 ! ! D25 D(12,9,17,1) -60.0 -DE/DX = 0.0 ! ! D26 D(12,9,17,5) 60.0 -DE/DX = 0.0 ! ! D27 D(12,9,17,13) 180.0 -DE/DX = 0.0 ! ! D28 D(14,13,17,1) 60.0 -DE/DX = 0.0 ! ! D29 D(14,13,17,5) -60.0 -DE/DX = 0.0 ! ! D30 D(14,13,17,9) 180.0 -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) 180.0 -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 1.509429 2 1 0 -0.893281 -0.515736 1.862309 3 1 0 0.893281 -0.515736 1.862309 4 1 0 0.000000 1.031472 1.862309 5 6 0 0.000000 -1.423103 -0.503143 6 1 0 -0.893281 -1.927713 -0.134529 7 1 0 0.000000 -1.411978 -1.593250 8 1 0 0.893281 -1.927713 -0.134529 9 6 0 -1.232444 0.711552 -0.503143 10 1 0 -1.222808 1.737460 -0.134529 11 1 0 -1.222808 0.705989 -1.593250 12 1 0 -2.116089 0.190253 -0.134529 13 6 0 1.232444 0.711552 -0.503143 14 1 0 2.116089 0.190253 -0.134529 15 1 0 1.222808 0.705989 -1.593250 16 1 0 1.222808 1.737460 -0.134529 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090164 0.000000 3 H 1.090164 1.786561 0.000000 4 H 1.090164 1.786561 1.786561 0.000000 5 C 2.464887 2.686378 2.686378 3.408856 0.000000 6 H 2.686378 2.445617 3.028670 3.679958 1.090164 7 H 3.408856 3.679958 3.679958 4.232178 1.090164 8 H 2.686378 3.028670 2.445617 3.679958 1.090164 9 C 2.464887 2.686378 3.408856 2.686378 2.464887 10 H 2.686378 3.028670 3.679958 2.445617 3.408856 11 H 3.408856 3.679958 4.232178 3.679958 2.686378 12 H 2.686378 2.445617 3.679958 3.028670 2.686378 13 C 2.464887 3.408856 2.686378 2.686378 2.464887 14 H 2.686378 3.679958 2.445617 3.028670 2.686378 15 H 3.408856 4.232178 3.679958 3.679958 2.686378 16 H 2.686378 3.679958 3.028670 2.445617 3.408856 17 N 1.509429 2.128879 2.128879 2.128879 1.509429 6 7 8 9 10 6 H 0.000000 7 H 1.786561 0.000000 8 H 1.786561 1.786561 0.000000 9 C 2.686378 2.686378 3.408856 0.000000 10 H 3.679958 3.679958 4.232178 1.090164 0.000000 11 H 3.028670 2.445617 3.679958 1.090164 1.786561 12 H 2.445617 3.028670 3.679958 1.090164 1.786561 13 C 3.408856 2.686378 2.686378 2.464887 2.686378 14 H 3.679958 3.028670 2.445617 3.408856 3.679958 15 H 3.679958 2.445617 3.028670 2.686378 3.028670 16 H 4.232178 3.679958 3.679958 2.686378 2.445617 17 N 2.128879 2.128879 2.128879 1.509429 2.128879 11 12 13 14 15 11 H 0.000000 12 H 1.786561 0.000000 13 C 2.686378 3.408856 0.000000 14 H 3.679958 4.232178 1.090164 0.000000 15 H 2.445617 3.679958 1.090164 1.786561 0.000000 16 H 3.028670 3.679958 1.090164 1.786561 1.786561 17 N 2.128879 2.128879 1.509429 2.128879 2.128879 16 17 16 H 0.000000 17 N 2.128879 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 0.233011 1.496301 1.496301 3 1 0 1.496301 0.233011 1.496301 4 1 0 1.496301 1.496301 0.233011 5 6 0 -0.871469 -0.871469 0.871469 6 1 0 -1.496301 -0.233011 1.496301 7 1 0 -1.496301 -1.496301 0.233011 8 1 0 -0.233011 -1.496301 1.496301 9 6 0 -0.871469 0.871469 -0.871469 10 1 0 -0.233011 1.496301 -1.496301 11 1 0 -1.496301 0.233011 -1.496301 12 1 0 -1.496301 1.496301 -0.233011 13 6 0 0.871469 -0.871469 -0.871469 14 1 0 1.496301 -1.496301 -0.233011 15 1 0 0.233011 -1.496301 -1.496301 16 1 0 1.496301 -0.233011 -1.496301 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174940 4.6174940 4.6174940 ********************************************************************** 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 -- -14.64879 -10.41435 -10.41435 -10.41435 -10.41433 Alpha occ. eigenvalues -- -1.19645 -0.92556 -0.92556 -0.92556 -0.80745 Alpha occ. eigenvalues -- -0.69896 -0.69896 -0.69896 -0.62248 -0.62248 Alpha occ. eigenvalues -- -0.58035 -0.58035 -0.58035 -0.57934 -0.57934 Alpha occ. eigenvalues -- -0.57934 Alpha virt. eigenvalues -- -0.13303 -0.06862 -0.06663 -0.06663 -0.06663 Alpha virt. eigenvalues -- -0.02631 -0.02631 -0.02631 -0.01161 -0.01161 Alpha virt. eigenvalues -- -0.00426 -0.00426 -0.00426 0.03887 0.03887 Alpha virt. eigenvalues -- 0.03887 0.29165 0.29165 0.29165 0.29679 Alpha virt. eigenvalues -- 0.29679 0.37131 0.44841 0.44841 0.44841 Alpha virt. eigenvalues -- 0.54825 0.54825 0.54825 0.62478 0.62478 Alpha virt. eigenvalues -- 0.62478 0.67852 0.67852 0.67852 0.67966 Alpha virt. eigenvalues -- 0.73001 0.73116 0.73116 0.73116 0.73826 Alpha virt. eigenvalues -- 0.73826 0.77916 0.77916 0.77916 1.03589 Alpha virt. eigenvalues -- 1.03589 1.27498 1.27498 1.27498 1.30286 Alpha virt. eigenvalues -- 1.30286 1.30286 1.58818 1.61881 1.61881 Alpha virt. eigenvalues -- 1.61881 1.63907 1.63907 1.69279 1.69279 Alpha virt. eigenvalues -- 1.69279 1.82224 1.82224 1.82224 1.83658 Alpha virt. eigenvalues -- 1.86855 1.86855 1.86855 1.90599 1.91317 Alpha virt. eigenvalues -- 1.91317 1.91317 1.92360 1.92360 2.10498 Alpha virt. eigenvalues -- 2.10498 2.10498 2.21825 2.21825 2.21825 Alpha virt. eigenvalues -- 2.40726 2.40726 2.44141 2.44141 2.44141 Alpha virt. eigenvalues -- 2.47230 2.47836 2.47836 2.47836 2.66407 Alpha virt. eigenvalues -- 2.66407 2.66407 2.71267 2.71267 2.75275 Alpha virt. eigenvalues -- 2.75275 2.75275 2.95986 3.03763 3.03763 Alpha virt. eigenvalues -- 3.03763 3.20522 3.20522 3.20522 3.23328 Alpha virt. eigenvalues -- 3.23328 3.23328 3.32448 3.32448 3.96323 Alpha virt. eigenvalues -- 4.31131 4.33174 4.33174 4.33174 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928666 0.390123 0.390123 0.390123 -0.045921 -0.002990 2 H 0.390123 0.499900 -0.023034 -0.023034 -0.002990 0.003157 3 H 0.390123 -0.023034 0.499900 -0.023034 -0.002990 -0.000389 4 H 0.390123 -0.023034 -0.023034 0.499900 0.003863 0.000010 5 C -0.045921 -0.002990 -0.002990 0.003863 4.928666 0.390123 6 H -0.002990 0.003157 -0.000389 0.000010 0.390123 0.499900 7 H 0.003863 0.000010 0.000010 -0.000192 0.390123 -0.023034 8 H -0.002990 -0.000389 0.003157 0.000010 0.390123 -0.023034 9 C -0.045921 -0.002990 0.003863 -0.002990 -0.045921 -0.002990 10 H -0.002990 -0.000389 0.000010 0.003157 0.003863 0.000010 11 H 0.003863 0.000010 -0.000192 0.000010 -0.002990 -0.000389 12 H -0.002990 0.003157 0.000010 -0.000389 -0.002990 0.003157 13 C -0.045921 0.003863 -0.002990 -0.002990 -0.045921 0.003863 14 H -0.002990 0.000010 0.003157 -0.000389 -0.002990 0.000010 15 H 0.003863 -0.000192 0.000010 0.000010 -0.002990 0.000010 16 H -0.002990 0.000010 -0.000389 0.003157 0.003863 -0.000192 17 N 0.240669 -0.028843 -0.028843 -0.028843 0.240669 -0.028843 7 8 9 10 11 12 1 C 0.003863 -0.002990 -0.045921 -0.002990 0.003863 -0.002990 2 H 0.000010 -0.000389 -0.002990 -0.000389 0.000010 0.003157 3 H 0.000010 0.003157 0.003863 0.000010 -0.000192 0.000010 4 H -0.000192 0.000010 -0.002990 0.003157 0.000010 -0.000389 5 C 0.390123 0.390123 -0.045921 0.003863 -0.002990 -0.002990 6 H -0.023034 -0.023034 -0.002990 0.000010 -0.000389 0.003157 7 H 0.499900 -0.023034 -0.002990 0.000010 0.003157 -0.000389 8 H -0.023034 0.499900 0.003863 -0.000192 0.000010 0.000010 9 C -0.002990 0.003863 4.928666 0.390123 0.390123 0.390123 10 H 0.000010 -0.000192 0.390123 0.499900 -0.023034 -0.023034 11 H 0.003157 0.000010 0.390123 -0.023034 0.499900 -0.023034 12 H -0.000389 0.000010 0.390123 -0.023034 -0.023034 0.499900 13 C -0.002990 -0.002990 -0.045921 -0.002990 -0.002990 0.003863 14 H -0.000389 0.003157 0.003863 0.000010 0.000010 -0.000192 15 H 0.003157 -0.000389 -0.002990 -0.000389 0.003157 0.000010 16 H 0.000010 0.000010 -0.002990 0.003157 -0.000389 0.000010 17 N -0.028843 -0.028843 0.240669 -0.028843 -0.028843 -0.028843 13 14 15 16 17 1 C -0.045921 -0.002990 0.003863 -0.002990 0.240669 2 H 0.003863 0.000010 -0.000192 0.000010 -0.028843 3 H -0.002990 0.003157 0.000010 -0.000389 -0.028843 4 H -0.002990 -0.000389 0.000010 0.003157 -0.028843 5 C -0.045921 -0.002990 -0.002990 0.003863 0.240669 6 H 0.003863 0.000010 0.000010 -0.000192 -0.028843 7 H -0.002990 -0.000389 0.003157 0.000010 -0.028843 8 H -0.002990 0.003157 -0.000389 0.000010 -0.028843 9 C -0.045921 0.003863 -0.002990 -0.002990 0.240669 10 H -0.002990 0.000010 -0.000389 0.003157 -0.028843 11 H -0.002990 0.000010 0.003157 -0.000389 -0.028843 12 H 0.003863 -0.000192 0.000010 0.000010 -0.028843 13 C 4.928666 0.390123 0.390123 0.390123 0.240669 14 H 0.390123 0.499900 -0.023034 -0.023034 -0.028843 15 H 0.390123 -0.023034 0.499900 -0.023034 -0.028843 16 H 0.390123 -0.023034 -0.023034 0.499900 -0.028843 17 N 0.240669 -0.028843 -0.028843 -0.028843 6.780571 Mulliken charges: 1 1 C -0.195586 2 H 0.181623 3 H 0.181623 4 H 0.181623 5 C -0.195586 6 H 0.181623 7 H 0.181623 8 H 0.181623 9 C -0.195586 10 H 0.181623 11 H 0.181623 12 H 0.181623 13 C -0.195586 14 H 0.181623 15 H 0.181623 16 H 0.181623 17 N -0.397133 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349283 5 C 0.349283 9 C 0.349283 13 C 0.349283 17 N -0.397133 Electronic spatial extent (au): = 447.1138 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= -25.8381 YY= -25.8381 ZZ= -25.8381 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= 0.9842 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.0912 YYYY= -181.0912 ZZZZ= -181.0912 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.9837 XXZZ= -53.9837 YYZZ= -53.9837 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.130912260859D+02 E-N=-9.116430632284D+02 KE= 2.120120991819D+02 Symmetry A KE= 8.621765877723D+01 Symmetry B1 KE= 4.193148013490D+01 Symmetry B2 KE= 4.193148013490D+01 Symmetry B3 KE= 4.193148013490D+01 1|1| IMPERIAL COLLEGE-CHWS-285|FOpt|RB3LYP|6-31G(d,p)|C4H12N1(1+)|YY34 12|12-Feb-2015|0||# opt=tight b3lyp/6-31g(d,p) geom=connectivity integ ral=grid=ultrafine scf=conver=9||[N(CH3)4]+ Optimisation||1,1|C,0.0000 000003,0.0000000049,1.5094290108|H,-0.8932806894,-0.5157358419,1.86230 87043|H,0.8932806909,-0.5157358406,1.8623087039|H,-0.0000000004,1.0314 716995,1.8623087008|C,0.0000000009,-1.4231033185,-0.5031430005|H,-0.89 32806888,-1.9277134317,-0.1345291438|H,0.0000000007,-1.4119775873,-1.5 932504037|H,0.8932806915,-1.9277134304,-0.1345291442|C,-1.2324436271,0 .7115516591,-0.5031430049|H,-1.2228084599,1.737460487,-0.1345291517|H, -1.2228084594,0.70598879,-1.593250408|H,-2.1160891489,0.1902529456,-0. 1345291481|C,1.2324436258,0.7115516609,-0.5031430054|H,2.1160891486,0. 1902529487,-0.134529149|H,1.2228084578,0.7059887918,-1.5932504085|H,1. 2228084573,1.7374604888,-0.1345291521|N,0.,0.0000000016,0.||Version=EM 64W-G09RevD.01|State=1-A1|HF=-214.1812842|RMSD=4.445e-010|RMSF=5.817e- 008|Dipole=0.,0.,0.|Quadrupole=0.,0.,0.,0.,0.,0.|PG=TD [O(N1),4C3(C1), 6SGD(H2)]||@ IT'S WHAT YOU LEARN AFTER YOU KNOW IT ALL THAT COUNTS. Job cpu time: 0 days 0 hours 0 minutes 32.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 12 21:20:15 2015.