Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/86528/Gau-27683.inp" -scrdir="/home/scan-user-1/run/86528/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 27684. 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: ES64L-G09RevD.01 24-Apr-2013 27-Jan-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6360374.cx1b/rwf ---------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity ---------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------- NMe4 Optimisation ----------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0. 0. 1.54 H 0.87365 -0.5044 1.89667 H 0. 1.00881 1.89667 H -0.87365 -0.5044 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 -1.2574 1.73477 -0.15667 H -1.2574 0.72596 -1.58333 H -2.13106 0.22156 -0.15667 C 1.2574 0.72596 -0.51333 H 2.13106 0.22156 -0.15667 H 1.2574 0.72596 -1.58333 H 1.2574 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) 180.0 estimate D2E/DX2 ! ! D3 D(2,1,17,13) -60.0 estimate D2E/DX2 ! ! D4 D(3,1,17,5) 180.0 estimate D2E/DX2 ! ! D5 D(3,1,17,9) -60.0 estimate D2E/DX2 ! ! D6 D(3,1,17,13) 60.0 estimate D2E/DX2 ! ! D7 D(4,1,17,5) -60.0 estimate D2E/DX2 ! ! D8 D(4,1,17,9) 60.0 estimate D2E/DX2 ! ! D9 D(4,1,17,13) -180.0 estimate D2E/DX2 ! ! D10 D(6,5,17,1) 60.0 estimate D2E/DX2 ! ! D11 D(6,5,17,9) -60.0 estimate D2E/DX2 ! ! D12 D(6,5,17,13) 180.0 estimate D2E/DX2 ! ! D13 D(7,5,17,1) 180.0 estimate D2E/DX2 ! ! D14 D(7,5,17,9) 60.0 estimate D2E/DX2 ! ! D15 D(7,5,17,13) -60.0 estimate D2E/DX2 ! ! D16 D(8,5,17,1) -60.0 estimate D2E/DX2 ! ! D17 D(8,5,17,9) 180.0 estimate D2E/DX2 ! ! D18 D(8,5,17,13) 60.0 estimate D2E/DX2 ! ! D19 D(10,9,17,1) 60.0 estimate D2E/DX2 ! ! D20 D(10,9,17,5) 180.0 estimate D2E/DX2 ! ! D21 D(10,9,17,13) -60.0 estimate D2E/DX2 ! ! D22 D(11,9,17,1) 180.0 estimate D2E/DX2 ! ! D23 D(11,9,17,5) -60.0 estimate D2E/DX2 ! ! D24 D(11,9,17,13) 60.0 estimate D2E/DX2 ! ! D25 D(12,9,17,1) -60.0 estimate D2E/DX2 ! ! D26 D(12,9,17,5) 60.0 estimate D2E/DX2 ! ! D27 D(12,9,17,13) 180.0 estimate D2E/DX2 ! ! D28 D(14,13,17,1) 60.0 estimate D2E/DX2 ! ! D29 D(14,13,17,5) -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 0.873651 -0.504403 1.896666 3 1 0 0.000000 1.008806 1.896666 4 1 0 -0.873651 -0.504403 1.896666 5 6 0 0.000000 -1.451926 -0.513333 6 1 0 -0.873651 -1.956328 -0.156666 7 1 0 0.000000 -1.451925 -1.583333 8 1 0 0.873651 -1.956328 -0.156666 9 6 0 -1.257405 0.725963 -0.513333 10 1 0 -1.257404 1.734768 -0.156666 11 1 0 -1.257404 0.725963 -1.583333 12 1 0 -2.131056 0.221560 -0.156666 13 6 0 1.257405 0.725963 -0.513333 14 1 0 2.131056 0.221560 -0.156666 15 1 0 1.257404 0.725963 -1.583333 16 1 0 1.257404 1.734768 -0.156666 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 H 1.070000 1.747303 1.747303 0.000000 5 C 2.514809 2.732977 3.444314 2.732977 0.000000 6 H 2.732977 3.062242 3.710992 2.514808 1.070000 7 H 3.444314 3.710992 4.262111 3.710992 1.070000 8 H 2.732977 2.514808 3.710992 3.062242 1.070000 9 C 2.514809 3.444314 2.732977 2.732977 2.514809 10 H 2.732977 3.710992 2.514808 3.062242 3.444314 11 H 3.444314 4.262111 3.710992 3.710992 2.732977 12 H 2.732977 3.710992 3.062242 2.514808 2.732977 13 C 2.514809 2.732977 2.732977 3.444314 2.514809 14 H 2.732977 2.514808 3.062242 3.710992 2.732977 15 H 3.444314 3.710992 3.710992 4.262111 2.732977 16 H 2.732977 3.062242 2.514808 3.710992 3.444314 17 N 1.540000 2.148262 2.148262 2.148262 1.540000 6 7 8 9 10 6 H 0.000000 7 H 1.747303 0.000000 8 H 1.747303 1.747303 0.000000 9 C 2.732977 2.732977 3.444314 0.000000 10 H 3.710992 3.710992 4.262111 1.070000 0.000000 11 H 3.062242 2.514808 3.710992 1.070000 1.747303 12 H 2.514808 3.062242 3.710992 1.070000 1.747303 13 C 3.444314 2.732977 2.732977 2.514809 2.732977 14 H 3.710992 3.062242 2.514808 3.444314 3.710992 15 H 3.710992 2.514808 3.062242 2.732977 3.062242 16 H 4.262111 3.710992 3.710992 2.732977 2.514808 17 N 2.148262 2.148262 2.148262 1.540000 2.148262 11 12 13 14 15 11 H 0.000000 12 H 1.747303 0.000000 13 C 2.732977 3.444314 0.000000 14 H 3.710992 4.262111 1.070000 0.000000 15 H 2.514808 3.710992 1.070000 1.747303 0.000000 16 H 3.062242 3.710992 1.070000 1.747303 1.747303 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 1.506884 0.271354 1.506884 3 1 0 1.506884 1.506884 0.271354 4 1 0 0.271354 1.506884 1.506884 5 6 0 -0.889119 -0.889119 0.889119 6 1 0 -1.506884 -0.271354 1.506884 7 1 0 -1.506884 -1.506884 0.271354 8 1 0 -0.271354 -1.506884 1.506884 9 6 0 -0.889119 0.889119 -0.889119 10 1 0 -0.271354 1.506884 -1.506884 11 1 0 -1.506884 0.271354 -1.506884 12 1 0 -1.506884 1.506884 -0.271354 13 6 0 0.889119 -0.889119 -0.889119 14 1 0 1.506884 -1.506884 -0.271354 15 1 0 0.271354 -1.506884 -1.506884 16 1 0 1.506884 -0.271354 -1.506884 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4684131 4.4684131 4.4684131 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 210.8243200641 Hartrees. NAtoms= 17 NActive= 17 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 5.60D-03 NBF= 36 33 33 33 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 36 33 33 33 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A2) (T2) (T2) (T2) (A1) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (A1) (T2) (T2) (T2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=52778489. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.175651444 A.U. after 11 cycles NFock= 11 Conv=0.97D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A2) (T2) (T2) (T2) (A1) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (A1) (T2) (T2) (T2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.64894 -10.40920 -10.40920 -10.40920 -10.40918 Alpha occ. eigenvalues -- -1.17611 -0.92246 -0.92246 -0.92246 -0.81421 Alpha occ. eigenvalues -- -0.69463 -0.69463 -0.69463 -0.62284 -0.62284 Alpha occ. eigenvalues -- -0.58494 -0.58494 -0.58494 -0.57750 -0.57750 Alpha occ. eigenvalues -- -0.57750 Alpha virt. eigenvalues -- -0.13308 -0.07642 -0.06503 -0.06503 -0.06503 Alpha virt. eigenvalues -- -0.02729 -0.02729 -0.02729 -0.00423 -0.00423 Alpha virt. eigenvalues -- -0.00225 -0.00225 -0.00225 0.04391 0.04391 Alpha virt. eigenvalues -- 0.04391 0.28358 0.28358 0.28358 0.29121 Alpha virt. eigenvalues -- 0.29121 0.35875 0.45572 0.45572 0.45572 Alpha virt. eigenvalues -- 0.55066 0.55066 0.55066 0.63064 0.63064 Alpha virt. eigenvalues -- 0.63064 0.67941 0.67941 0.67941 0.68884 Alpha virt. eigenvalues -- 0.73886 0.74428 0.74428 0.74428 0.75231 Alpha virt. eigenvalues -- 0.75231 0.79521 0.79521 0.79521 1.04327 Alpha virt. eigenvalues -- 1.04327 1.25416 1.25416 1.25416 1.28720 Alpha virt. eigenvalues -- 1.28720 1.28720 1.56825 1.58956 1.58956 Alpha virt. eigenvalues -- 1.58956 1.63148 1.63148 1.66313 1.66313 Alpha virt. eigenvalues -- 1.66313 1.84098 1.84098 1.84098 1.84821 Alpha virt. eigenvalues -- 1.89537 1.89537 1.89537 1.89765 1.94451 Alpha virt. eigenvalues -- 1.94451 1.95062 1.95062 1.95062 2.12426 Alpha virt. eigenvalues -- 2.12426 2.12426 2.22158 2.22158 2.22158 Alpha virt. eigenvalues -- 2.40682 2.40682 2.44534 2.44534 2.44534 Alpha virt. eigenvalues -- 2.50329 2.51640 2.51640 2.51640 2.70666 Alpha virt. eigenvalues -- 2.70666 2.70666 2.72968 2.72968 2.77139 Alpha virt. eigenvalues -- 2.77139 2.77139 3.01245 3.08818 3.08818 Alpha virt. eigenvalues -- 3.08818 3.25135 3.25135 3.25135 3.26951 Alpha virt. eigenvalues -- 3.26951 3.26951 3.35690 3.35690 3.92035 Alpha virt. eigenvalues -- 4.28929 4.32957 4.32957 4.32957 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.904484 0.392625 0.392625 0.392625 -0.041110 -0.002404 2 H 0.392625 0.496408 -0.024315 -0.024315 -0.002404 -0.000331 3 H 0.392625 -0.024315 0.496408 -0.024315 0.003393 0.000004 4 H 0.392625 -0.024315 -0.024315 0.496408 -0.002404 0.002703 5 C -0.041110 -0.002404 0.003393 -0.002404 4.904484 0.392625 6 H -0.002404 -0.000331 0.000004 0.002703 0.392625 0.496408 7 H 0.003393 0.000004 -0.000165 0.000004 0.392625 -0.024315 8 H -0.002404 0.002703 0.000004 -0.000331 0.392625 -0.024315 9 C -0.041110 0.003393 -0.002404 -0.002404 -0.041110 -0.002404 10 H -0.002404 0.000004 0.002703 -0.000331 0.003393 0.000004 11 H 0.003393 -0.000165 0.000004 0.000004 -0.002404 -0.000331 12 H -0.002404 0.000004 -0.000331 0.002703 -0.002404 0.002703 13 C -0.041110 -0.002404 -0.002404 0.003393 -0.041110 0.003393 14 H -0.002404 0.002703 -0.000331 0.000004 -0.002404 0.000004 15 H 0.003393 0.000004 0.000004 -0.000165 -0.002404 0.000004 16 H -0.002404 -0.000331 0.002703 0.000004 0.003393 -0.000165 17 N 0.240134 -0.026901 -0.026901 -0.026901 0.240134 -0.026901 7 8 9 10 11 12 1 C 0.003393 -0.002404 -0.041110 -0.002404 0.003393 -0.002404 2 H 0.000004 0.002703 0.003393 0.000004 -0.000165 0.000004 3 H -0.000165 0.000004 -0.002404 0.002703 0.000004 -0.000331 4 H 0.000004 -0.000331 -0.002404 -0.000331 0.000004 0.002703 5 C 0.392625 0.392625 -0.041110 0.003393 -0.002404 -0.002404 6 H -0.024315 -0.024315 -0.002404 0.000004 -0.000331 0.002703 7 H 0.496408 -0.024315 -0.002404 0.000004 0.002703 -0.000331 8 H -0.024315 0.496408 0.003393 -0.000165 0.000004 0.000004 9 C -0.002404 0.003393 4.904484 0.392625 0.392625 0.392625 10 H 0.000004 -0.000165 0.392625 0.496408 -0.024315 -0.024315 11 H 0.002703 0.000004 0.392625 -0.024315 0.496408 -0.024315 12 H -0.000331 0.000004 0.392625 -0.024315 -0.024315 0.496408 13 C -0.002404 -0.002404 -0.041110 -0.002404 -0.002404 0.003393 14 H -0.000331 0.002703 0.003393 0.000004 0.000004 -0.000165 15 H 0.002703 -0.000331 -0.002404 -0.000331 0.002703 0.000004 16 H 0.000004 0.000004 -0.002404 0.002703 -0.000331 0.000004 17 N -0.026901 -0.026901 0.240134 -0.026901 -0.026901 -0.026901 13 14 15 16 17 1 C -0.041110 -0.002404 0.003393 -0.002404 0.240134 2 H -0.002404 0.002703 0.000004 -0.000331 -0.026901 3 H -0.002404 -0.000331 0.000004 0.002703 -0.026901 4 H 0.003393 0.000004 -0.000165 0.000004 -0.026901 5 C -0.041110 -0.002404 -0.002404 0.003393 0.240134 6 H 0.003393 0.000004 0.000004 -0.000165 -0.026901 7 H -0.002404 -0.000331 0.002703 0.000004 -0.026901 8 H -0.002404 0.002703 -0.000331 0.000004 -0.026901 9 C -0.041110 0.003393 -0.002404 -0.002404 0.240134 10 H -0.002404 0.000004 -0.000331 0.002703 -0.026901 11 H -0.002404 0.000004 0.002703 -0.000331 -0.026901 12 H 0.003393 -0.000165 0.000004 0.000004 -0.026901 13 C 4.904484 0.392625 0.392625 0.392625 0.240134 14 H 0.392625 0.496408 -0.024315 -0.024315 -0.026901 15 H 0.392625 -0.024315 0.496408 -0.024315 -0.026901 16 H 0.392625 -0.024315 -0.024315 0.496408 -0.026901 17 N 0.240134 -0.026901 -0.026901 -0.026901 6.782420 Mulliken charges: 1 1 C -0.194915 2 H 0.183317 3 H 0.183317 4 H 0.183317 5 C -0.194915 6 H 0.183317 7 H 0.183317 8 H 0.183317 9 C -0.194915 10 H 0.183317 11 H 0.183317 12 H 0.183317 13 C -0.194915 14 H 0.183317 15 H 0.183317 16 H 0.183317 17 N -0.420146 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.355036 5 C 0.355036 9 C 0.355036 13 C 0.355036 17 N -0.420146 Electronic spatial extent (au): = 457.7289 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.4224 YY= -25.4224 ZZ= -25.4224 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 1.9201 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -183.3040 YYYY= -183.3040 ZZZZ= -183.3040 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -54.4220 XXZZ= -54.4220 YYZZ= -54.4220 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.108243200641D+02 E-N=-9.072950369316D+02 KE= 2.121350819639D+02 Symmetry A KE= 8.629105319043D+01 Symmetry B1 KE= 4.194800959116D+01 Symmetry B2 KE= 4.194800959116D+01 Symmetry B3 KE= 4.194800959116D+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 -0.022736239 2 1 0.012697807 -0.007331082 0.001759537 3 1 0.000000000 0.014662164 0.001759537 4 1 -0.012697807 -0.007331082 0.001759537 5 6 0.000000000 0.021435932 0.007578747 6 1 -0.012697807 -0.004102602 0.006325298 7 1 0.000000000 0.003228480 -0.014410133 8 1 0.012697807 -0.004102602 0.006325298 9 6 0.018564062 -0.010717966 0.007578746 10 1 0.002795946 0.013047924 0.006325298 11 1 0.002795946 -0.001614240 -0.014410133 12 1 -0.009901861 -0.008945322 0.006325298 13 6 -0.018564062 -0.010717966 0.007578746 14 1 0.009901861 -0.008945322 0.006325298 15 1 -0.002795946 -0.001614240 -0.014410133 16 1 -0.002795946 0.013047924 0.006325298 17 7 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.022736239 RMS 0.009584144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017457627 RMS 0.006955071 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=-1.20698710D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03873937 RMS(Int)= 0.00033525 Iteration 2 RMS(Cart)= 0.00044770 RMS(Int)= 0.00010705 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00010705 ClnCor: largest displacement from symmetrization is 1.63D-08 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01441 0.00000 0.03749 0.03749 2.05950 R2 2.02201 0.01441 0.00000 0.03749 0.03749 2.05950 R3 2.02201 0.01441 0.00000 0.03749 0.03749 2.05950 R4 2.91018 -0.01746 0.00000 -0.05873 -0.05873 2.85145 R5 2.02201 0.01441 0.00000 0.03749 0.03749 2.05950 R6 2.02201 0.01441 0.00000 0.03749 0.03749 2.05950 R7 2.02201 0.01441 0.00000 0.03749 0.03749 2.05950 R8 2.91018 -0.01746 0.00000 -0.05873 -0.05873 2.85145 R9 2.02201 0.01441 0.00000 0.03749 0.03749 2.05950 R10 2.02201 0.01441 0.00000 0.03749 0.03749 2.05950 R11 2.02201 0.01441 0.00000 0.03749 0.03749 2.05950 R12 2.91018 -0.01746 0.00000 -0.05873 -0.05873 2.85145 R13 2.02201 0.01441 0.00000 0.03749 0.03749 2.05950 R14 2.02201 0.01441 0.00000 0.03749 0.03749 2.05950 R15 2.02201 0.01441 0.00000 0.03749 0.03749 2.05950 R16 2.91018 -0.01746 0.00000 -0.05873 -0.05873 2.85145 A1 1.91063 0.00326 0.00000 0.01897 0.01877 1.92940 A2 1.91063 0.00326 0.00000 0.01897 0.01877 1.92940 A3 1.91063 -0.00326 0.00000 -0.01897 -0.01916 1.89147 A4 1.91063 0.00326 0.00000 0.01897 0.01877 1.92940 A5 1.91063 -0.00326 0.00000 -0.01897 -0.01916 1.89147 A6 1.91063 -0.00326 0.00000 -0.01897 -0.01916 1.89147 A7 1.91063 0.00326 0.00000 0.01897 0.01877 1.92940 A8 1.91063 0.00326 0.00000 0.01897 0.01877 1.92940 A9 1.91063 -0.00326 0.00000 -0.01897 -0.01916 1.89147 A10 1.91063 0.00326 0.00000 0.01897 0.01877 1.92940 A11 1.91063 -0.00326 0.00000 -0.01897 -0.01916 1.89147 A12 1.91063 -0.00326 0.00000 -0.01897 -0.01916 1.89147 A13 1.91063 0.00326 0.00000 0.01897 0.01877 1.92940 A14 1.91063 0.00326 0.00000 0.01897 0.01877 1.92940 A15 1.91063 -0.00326 0.00000 -0.01897 -0.01916 1.89147 A16 1.91063 0.00326 0.00000 0.01897 0.01877 1.92940 A17 1.91063 -0.00326 0.00000 -0.01897 -0.01916 1.89147 A18 1.91063 -0.00326 0.00000 -0.01897 -0.01916 1.89147 A19 1.91063 0.00326 0.00000 0.01897 0.01877 1.92940 A20 1.91063 0.00326 0.00000 0.01897 0.01877 1.92940 A21 1.91063 -0.00326 0.00000 -0.01897 -0.01916 1.89147 A22 1.91063 0.00326 0.00000 0.01897 0.01877 1.92940 A23 1.91063 -0.00326 0.00000 -0.01897 -0.01916 1.89147 A24 1.91063 -0.00326 0.00000 -0.01897 -0.01916 1.89147 A25 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A26 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A27 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A28 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A29 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D6 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D7 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D8 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D11 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D15 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D16 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D17 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D18 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D19 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D20 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D21 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D24 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D25 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D26 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D29 -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 0.017458 0.000450 NO RMS Force 0.006955 0.000300 NO Maximum Displacement 0.094833 0.001800 NO RMS Displacement 0.039107 0.001200 NO Predicted change in Energy=-6.271998D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.508922 2 1 0 0.895715 -0.517141 1.852446 3 1 0 0.000000 1.034282 1.852446 4 1 0 -0.895715 -0.517141 1.852446 5 6 0 0.000000 -1.422625 -0.502974 6 1 0 -0.895715 -1.918883 -0.129917 7 1 0 0.000000 -1.401742 -1.592613 8 1 0 0.895715 -1.918883 -0.129917 9 6 0 -1.232030 0.711313 -0.502974 10 1 0 -1.213944 1.735153 -0.129917 11 1 0 -1.213944 0.700871 -1.592613 12 1 0 -2.109659 0.183730 -0.129917 13 6 0 1.232030 0.711313 -0.502974 14 1 0 2.109659 0.183730 -0.129917 15 1 0 1.213944 0.700871 -1.592613 16 1 0 1.213944 1.735153 -0.129917 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089839 0.000000 3 H 1.089839 1.791430 0.000000 4 H 1.089839 1.791430 1.791430 0.000000 5 C 2.464059 2.677725 3.403586 2.677725 0.000000 6 H 2.677725 3.017261 3.667868 2.427888 1.089839 7 H 3.403586 3.667868 4.219318 3.667868 1.089839 8 H 2.677725 2.427888 3.667868 3.017261 1.089839 9 C 2.464059 3.403586 2.677725 2.677725 2.464059 10 H 2.677725 3.667868 2.427888 3.017261 3.403586 11 H 3.403586 4.219318 3.667868 3.667868 2.677725 12 H 2.677725 3.667868 3.017261 2.427888 2.677725 13 C 2.464059 2.677725 2.677725 3.403586 2.464059 14 H 2.677725 2.427888 3.017261 3.667868 2.677725 15 H 3.403586 3.667868 3.667868 4.219318 2.677725 16 H 2.677725 3.017261 2.427888 3.667868 3.403586 17 N 1.508922 2.121626 2.121626 2.121626 1.508922 6 7 8 9 10 6 H 0.000000 7 H 1.791430 0.000000 8 H 1.791430 1.791430 0.000000 9 C 2.677725 2.677725 3.403586 0.000000 10 H 3.667868 3.667868 4.219318 1.089839 0.000000 11 H 3.017261 2.427888 3.667868 1.089839 1.791430 12 H 2.427888 3.017261 3.667868 1.089839 1.791430 13 C 3.403586 2.677725 2.677725 2.464059 2.677725 14 H 3.667868 3.017261 2.427888 3.403586 3.667868 15 H 3.667868 2.427888 3.017261 2.677725 3.017261 16 H 4.219318 3.667868 3.667868 2.677725 2.427888 17 N 2.121626 2.121626 2.121626 1.508922 2.121626 11 12 13 14 15 11 H 0.000000 12 H 1.791430 0.000000 13 C 2.677725 3.403586 0.000000 14 H 3.667868 4.219318 1.089839 0.000000 15 H 2.427888 3.667868 1.089839 1.791430 0.000000 16 H 3.017261 3.667868 1.089839 1.791430 1.791430 17 N 2.121626 2.121626 1.508922 2.121626 2.121626 16 17 16 H 0.000000 17 N 2.121626 0.000000 Stoichiometry C4H12N(1+) Framework group TD[O(N),4C3(C),6SGD(H2)] Deg. of freedom 3 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.871176 0.871176 0.871176 2 1 0 1.491754 0.225022 1.491754 3 1 0 1.491754 1.491754 0.225022 4 1 0 0.225022 1.491754 1.491754 5 6 0 -0.871176 -0.871176 0.871176 6 1 0 -1.491754 -0.225022 1.491754 7 1 0 -1.491754 -1.491754 0.225022 8 1 0 -0.225022 -1.491754 1.491754 9 6 0 -0.871176 0.871176 -0.871176 10 1 0 -0.225022 1.491754 -1.491754 11 1 0 -1.491754 0.225022 -1.491754 12 1 0 -1.491754 1.491754 -0.225022 13 6 0 0.871176 -0.871176 -0.871176 14 1 0 1.491754 -1.491754 -0.225022 15 1 0 0.225022 -1.491754 -1.491754 16 1 0 1.491754 -0.225022 -1.491754 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6300818 4.6300818 4.6300818 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 213.3482859111 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T1) (T2) (T1) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T1) (T2) (T1) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T1) (T2) (T1) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T1) ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=52778489. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.181149589 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 -0.002575664 2 1 -0.000376964 0.000217640 0.001433342 3 1 0.000000000 -0.000435281 0.001433342 4 1 0.000376964 0.000217640 0.001433342 5 6 0.000000000 0.002428359 0.000858555 6 1 0.000376964 -0.001278821 -0.000682974 7 1 0.000000000 -0.001496461 -0.000067394 8 1 -0.000376964 -0.001278821 -0.000682974 9 6 0.002103020 -0.001214179 0.000858555 10 1 -0.001295973 0.000312950 -0.000682974 11 1 -0.001295973 0.000748231 -0.000067394 12 1 -0.000919009 0.000965871 -0.000682974 13 6 -0.002103020 -0.001214179 0.000858555 14 1 0.000919009 0.000965871 -0.000682974 15 1 0.001295973 0.000748231 -0.000067394 16 1 0.001295973 0.000312950 -0.000682974 17 7 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002575664 RMS 0.001023866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001724362 RMS 0.000933160 Search for a local minimum. Step number 2 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.50D-03 DEPred=-6.27D-03 R= 8.77D-01 TightC=F SS= 1.41D+00 RLast= 1.98D-01 DXNew= 5.0454D-01 5.9469D-01 Trust test= 8.77D-01 RLast= 1.98D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.04734 Eigenvalues --- 0.04734 0.04734 0.05919 0.05919 0.05919 Eigenvalues --- 0.05919 0.05919 0.05919 0.05919 0.05919 Eigenvalues --- 0.14384 0.14384 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.17437 0.28519 Eigenvalues --- 0.28519 0.28519 0.30372 0.36444 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 RFO step: Lambda=-2.54268744D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.08328. Iteration 1 RMS(Cart)= 0.00827284 RMS(Int)= 0.00003038 Iteration 2 RMS(Cart)= 0.00002681 RMS(Int)= 0.00001315 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001315 ClnCor: largest displacement from symmetrization is 1.15D-08 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05950 0.00004 -0.00312 0.00420 0.00107 2.06057 R2 2.05950 0.00004 -0.00312 0.00420 0.00107 2.06057 R3 2.05950 0.00004 -0.00312 0.00420 0.00107 2.06057 R4 2.85145 0.00172 0.00489 -0.00094 0.00395 2.85540 R5 2.05950 0.00004 -0.00312 0.00420 0.00107 2.06057 R6 2.05950 0.00004 -0.00312 0.00420 0.00107 2.06057 R7 2.05950 0.00004 -0.00312 0.00420 0.00107 2.06057 R8 2.85145 0.00172 0.00489 -0.00094 0.00395 2.85540 R9 2.05950 0.00004 -0.00312 0.00420 0.00107 2.06057 R10 2.05950 0.00004 -0.00312 0.00420 0.00107 2.06057 R11 2.05950 0.00004 -0.00312 0.00420 0.00107 2.06057 R12 2.85145 0.00172 0.00489 -0.00094 0.00395 2.85540 R13 2.05950 0.00004 -0.00312 0.00420 0.00107 2.06057 R14 2.05950 0.00004 -0.00312 0.00420 0.00107 2.06057 R15 2.05950 0.00004 -0.00312 0.00420 0.00107 2.06057 R16 2.85145 0.00172 0.00489 -0.00094 0.00395 2.85540 A1 1.92940 -0.00154 -0.00156 -0.00671 -0.00829 1.92111 A2 1.92940 -0.00154 -0.00156 -0.00671 -0.00829 1.92111 A3 1.89147 0.00161 0.00160 0.00700 0.00857 1.90004 A4 1.92940 -0.00154 -0.00156 -0.00671 -0.00829 1.92111 A5 1.89147 0.00161 0.00160 0.00700 0.00857 1.90004 A6 1.89147 0.00161 0.00160 0.00700 0.00857 1.90004 A7 1.92940 -0.00154 -0.00156 -0.00671 -0.00829 1.92111 A8 1.92940 -0.00154 -0.00156 -0.00671 -0.00829 1.92111 A9 1.89147 0.00161 0.00160 0.00700 0.00857 1.90004 A10 1.92940 -0.00154 -0.00156 -0.00671 -0.00829 1.92111 A11 1.89147 0.00161 0.00160 0.00700 0.00857 1.90004 A12 1.89147 0.00161 0.00160 0.00700 0.00857 1.90004 A13 1.92940 -0.00154 -0.00156 -0.00671 -0.00829 1.92111 A14 1.92940 -0.00154 -0.00156 -0.00671 -0.00829 1.92111 A15 1.89147 0.00161 0.00160 0.00700 0.00857 1.90004 A16 1.92940 -0.00154 -0.00156 -0.00671 -0.00829 1.92111 A17 1.89147 0.00161 0.00160 0.00700 0.00857 1.90004 A18 1.89147 0.00161 0.00160 0.00700 0.00857 1.90004 A19 1.92940 -0.00154 -0.00156 -0.00671 -0.00829 1.92111 A20 1.92940 -0.00154 -0.00156 -0.00671 -0.00829 1.92111 A21 1.89147 0.00161 0.00160 0.00700 0.00857 1.90004 A22 1.92940 -0.00154 -0.00156 -0.00671 -0.00829 1.92111 A23 1.89147 0.00161 0.00160 0.00700 0.00857 1.90004 A24 1.89147 0.00161 0.00160 0.00700 0.00857 1.90004 A25 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A26 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A27 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A28 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A29 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D6 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D7 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D8 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D11 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D15 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D16 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D19 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D24 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D25 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D26 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D29 -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 0.001724 0.000450 NO RMS Force 0.000933 0.000300 NO Maximum Displacement 0.021359 0.001800 NO RMS Displacement 0.008280 0.001200 NO Predicted change in Energy=-1.737636D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.511012 2 1 0 0.893598 -0.515919 1.863570 3 1 0 0.000000 1.031838 1.863570 4 1 0 -0.893598 -0.515919 1.863570 5 6 0 0.000000 -1.424595 -0.503671 6 1 0 -0.893598 -1.928964 -0.134777 7 1 0 0.000000 -1.413045 -1.594017 8 1 0 0.893598 -1.928964 -0.134777 9 6 0 -1.233736 0.712298 -0.503671 10 1 0 -1.223733 1.738361 -0.134777 11 1 0 -1.223733 0.706522 -1.594017 12 1 0 -2.117331 0.190603 -0.134777 13 6 0 1.233736 0.712298 -0.503671 14 1 0 2.117331 0.190603 -0.134777 15 1 0 1.223733 0.706522 -1.594017 16 1 0 1.223733 1.738361 -0.134777 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090407 0.000000 3 H 1.090407 1.787197 0.000000 4 H 1.090407 1.787197 1.787197 0.000000 5 C 2.467472 2.688501 3.411436 2.688501 0.000000 6 H 2.688501 3.030538 3.682154 2.447465 1.090407 7 H 3.411436 3.682154 4.234662 3.682154 1.090407 8 H 2.688501 2.447465 3.682154 3.030538 1.090407 9 C 2.467472 3.411436 2.688501 2.688501 2.467472 10 H 2.688501 3.682154 2.447465 3.030538 3.411436 11 H 3.411436 4.234662 3.682154 3.682154 2.688501 12 H 2.688501 3.682154 3.030538 2.447465 2.688501 13 C 2.467472 2.688501 2.688501 3.411436 2.467472 14 H 2.688501 2.447465 3.030538 3.682154 2.688501 15 H 3.411436 3.682154 3.682154 4.234662 2.688501 16 H 2.688501 3.030538 2.447465 3.682154 3.411436 17 N 1.511012 2.130161 2.130161 2.130161 1.511012 6 7 8 9 10 6 H 0.000000 7 H 1.787197 0.000000 8 H 1.787197 1.787197 0.000000 9 C 2.688501 2.688501 3.411436 0.000000 10 H 3.682154 3.682154 4.234662 1.090407 0.000000 11 H 3.030538 2.447465 3.682154 1.090407 1.787197 12 H 2.447465 3.030538 3.682154 1.090407 1.787197 13 C 3.411436 2.688501 2.688501 2.467472 2.688501 14 H 3.682154 3.030538 2.447465 3.411436 3.682154 15 H 3.682154 2.447465 3.030538 2.688501 3.030538 16 H 4.234662 3.682154 3.682154 2.688501 2.447465 17 N 2.130161 2.130161 2.130161 1.511012 2.130161 11 12 13 14 15 11 H 0.000000 12 H 1.787197 0.000000 13 C 2.688501 3.411436 0.000000 14 H 3.682154 4.234662 1.090407 0.000000 15 H 2.447465 3.682154 1.090407 1.787197 0.000000 16 H 3.030538 3.682154 1.090407 1.787197 1.787197 17 N 2.130161 2.130161 1.511012 2.130161 2.130161 16 17 16 H 0.000000 17 N 2.130161 0.000000 Stoichiometry C4H12N(1+) Framework group TD[O(N),4C3(C),6SGD(H2)] Deg. of freedom 3 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.872383 0.872383 0.872383 2 1 0 1.497179 0.233440 1.497179 3 1 0 1.497179 1.497179 0.233440 4 1 0 0.233440 1.497179 1.497179 5 6 0 -0.872383 -0.872383 0.872383 6 1 0 -1.497179 -0.233440 1.497179 7 1 0 -1.497179 -1.497179 0.233440 8 1 0 -0.233440 -1.497179 1.497179 9 6 0 -0.872383 0.872383 -0.872383 10 1 0 -0.233440 1.497179 -1.497179 11 1 0 -1.497179 0.233440 -1.497179 12 1 0 -1.497179 1.497179 -0.233440 13 6 0 0.872383 -0.872383 -0.872383 14 1 0 1.497179 -1.497179 -0.233440 15 1 0 0.233440 -1.497179 -1.497179 16 1 0 1.497179 -0.233440 -1.497179 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6091993 4.6091993 4.6091993 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 212.9227492535 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T1) (T2) (T1) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T1) (T2) (T1) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T1) (T2) (T1) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T1) (T2) ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=52778489. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.181321186 A.U. after 9 cycles NFock= 9 Conv=0.86D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 -0.000732877 2 1 -0.000200067 0.000115509 -0.000011892 3 1 0.000000000 -0.000231018 -0.000011892 4 1 0.000200067 0.000115509 -0.000011892 5 6 0.000000000 0.000690963 0.000244292 6 1 0.000200067 0.000049715 -0.000104939 7 1 0.000000000 -0.000065794 0.000221769 8 1 -0.000200067 0.000049715 -0.000104939 9 6 0.000598391 -0.000345481 0.000244292 10 1 -0.000056979 -0.000198121 -0.000104939 11 1 -0.000056979 0.000032897 0.000221769 12 1 0.000143088 0.000148406 -0.000104939 13 6 -0.000598391 -0.000345481 0.000244292 14 1 -0.000143088 0.000148406 -0.000104939 15 1 0.000056979 0.000032897 0.000221769 16 1 0.000056979 -0.000198121 -0.000104939 17 7 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000732877 RMS 0.000233916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000768553 RMS 0.000193221 Search for a local minimum. Step number 3 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.72D-04 DEPred=-1.74D-04 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 4.22D-02 DXNew= 8.4853D-01 1.2668D-01 Trust test= 9.88D-01 RLast= 4.22D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.04734 Eigenvalues --- 0.04734 0.04734 0.05828 0.05828 0.05828 Eigenvalues --- 0.05828 0.05828 0.05828 0.05828 0.05828 Eigenvalues --- 0.14384 0.14384 0.15025 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.28519 Eigenvalues --- 0.28519 0.28519 0.34681 0.37168 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-5.57521133D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.99533 0.00467 Iteration 1 RMS(Cart)= 0.00085810 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000005 ClnCor: largest displacement from symmetrization is 8.50D-09 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06057 -0.00022 -0.00001 -0.00052 -0.00052 2.06005 R2 2.06057 -0.00022 -0.00001 -0.00052 -0.00052 2.06005 R3 2.06057 -0.00022 -0.00001 -0.00052 -0.00052 2.06005 R4 2.85540 -0.00077 -0.00002 -0.00258 -0.00260 2.85280 R5 2.06057 -0.00022 -0.00001 -0.00052 -0.00052 2.06005 R6 2.06057 -0.00022 -0.00001 -0.00052 -0.00052 2.06005 R7 2.06057 -0.00022 -0.00001 -0.00052 -0.00052 2.06005 R8 2.85540 -0.00077 -0.00002 -0.00258 -0.00260 2.85280 R9 2.06057 -0.00022 -0.00001 -0.00052 -0.00052 2.06005 R10 2.06057 -0.00022 -0.00001 -0.00052 -0.00052 2.06005 R11 2.06057 -0.00022 -0.00001 -0.00052 -0.00052 2.06005 R12 2.85540 -0.00077 -0.00002 -0.00258 -0.00260 2.85280 R13 2.06057 -0.00022 -0.00001 -0.00052 -0.00052 2.06005 R14 2.06057 -0.00022 -0.00001 -0.00052 -0.00052 2.06005 R15 2.06057 -0.00022 -0.00001 -0.00052 -0.00052 2.06005 R16 2.85540 -0.00077 -0.00002 -0.00258 -0.00260 2.85280 A1 1.92111 -0.00007 0.00004 -0.00075 -0.00071 1.92040 A2 1.92111 -0.00007 0.00004 -0.00075 -0.00071 1.92040 A3 1.90004 0.00007 -0.00004 0.00076 0.00072 1.90076 A4 1.92111 -0.00007 0.00004 -0.00075 -0.00071 1.92040 A5 1.90004 0.00007 -0.00004 0.00076 0.00072 1.90076 A6 1.90004 0.00007 -0.00004 0.00076 0.00072 1.90076 A7 1.92111 -0.00007 0.00004 -0.00075 -0.00071 1.92040 A8 1.92111 -0.00007 0.00004 -0.00075 -0.00071 1.92040 A9 1.90004 0.00007 -0.00004 0.00076 0.00072 1.90076 A10 1.92111 -0.00007 0.00004 -0.00075 -0.00071 1.92040 A11 1.90004 0.00007 -0.00004 0.00076 0.00072 1.90076 A12 1.90004 0.00007 -0.00004 0.00076 0.00072 1.90076 A13 1.92111 -0.00007 0.00004 -0.00075 -0.00071 1.92040 A14 1.92111 -0.00007 0.00004 -0.00075 -0.00071 1.92040 A15 1.90004 0.00007 -0.00004 0.00076 0.00072 1.90076 A16 1.92111 -0.00007 0.00004 -0.00075 -0.00071 1.92040 A17 1.90004 0.00007 -0.00004 0.00076 0.00072 1.90076 A18 1.90004 0.00007 -0.00004 0.00076 0.00072 1.90076 A19 1.92111 -0.00007 0.00004 -0.00075 -0.00071 1.92040 A20 1.92111 -0.00007 0.00004 -0.00075 -0.00071 1.92040 A21 1.90004 0.00007 -0.00004 0.00076 0.00072 1.90076 A22 1.92111 -0.00007 0.00004 -0.00075 -0.00071 1.92040 A23 1.90004 0.00007 -0.00004 0.00076 0.00072 1.90076 A24 1.90004 0.00007 -0.00004 0.00076 0.00072 1.90076 A25 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A26 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A27 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A28 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A29 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D6 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D7 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D8 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D11 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D15 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D16 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D19 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D20 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D24 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D25 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D26 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D29 -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 0.000769 0.000450 NO RMS Force 0.000193 0.000300 YES Maximum Displacement 0.002595 0.001800 NO RMS Displacement 0.000858 0.001200 YES Predicted change in Energy=-5.255171D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.509638 2 1 0 0.893150 -0.515661 1.862853 3 1 0 0.000000 1.031321 1.862853 4 1 0 -0.893150 -0.515661 1.862853 5 6 0 0.000000 -1.423301 -0.503213 6 1 0 -0.893150 -1.928202 -0.134782 7 1 0 0.000000 -1.412541 -1.593290 8 1 0 0.893150 -1.928202 -0.134782 9 6 0 -1.232614 0.711650 -0.503213 10 1 0 -1.223297 1.737592 -0.134782 11 1 0 -1.223297 0.706271 -1.593290 12 1 0 -2.116447 0.190610 -0.134782 13 6 0 1.232614 0.711650 -0.503213 14 1 0 2.116447 0.190610 -0.134782 15 1 0 1.223297 0.706271 -1.593290 16 1 0 1.223297 1.737592 -0.134782 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090130 0.000000 3 H 1.090130 1.786301 0.000000 4 H 1.090130 1.786301 1.786301 0.000000 5 C 2.465229 2.686968 3.409316 2.686968 0.000000 6 H 2.686968 3.029305 3.680630 2.446593 1.090130 7 H 3.409316 3.680630 4.232894 3.680630 1.090130 8 H 2.686968 2.446593 3.680630 3.029305 1.090130 9 C 2.465229 3.409316 2.686968 2.686968 2.465229 10 H 2.686968 3.680630 2.446593 3.029305 3.409316 11 H 3.409316 4.232894 3.680630 3.680630 2.686968 12 H 2.686968 3.680630 3.029305 2.446593 2.686968 13 C 2.465229 2.686968 2.686968 3.409316 2.465229 14 H 2.686968 2.446593 3.029305 3.680630 2.686968 15 H 3.409316 3.680630 3.680630 4.232894 2.686968 16 H 2.686968 3.029305 2.446593 3.680630 3.409316 17 N 1.509638 2.129283 2.129283 2.129283 1.509638 6 7 8 9 10 6 H 0.000000 7 H 1.786301 0.000000 8 H 1.786301 1.786301 0.000000 9 C 2.686968 2.686968 3.409316 0.000000 10 H 3.680630 3.680630 4.232894 1.090130 0.000000 11 H 3.029305 2.446593 3.680630 1.090130 1.786301 12 H 2.446593 3.029305 3.680630 1.090130 1.786301 13 C 3.409316 2.686968 2.686968 2.465229 2.686968 14 H 3.680630 3.029305 2.446593 3.409316 3.680630 15 H 3.680630 2.446593 3.029305 2.686968 3.029305 16 H 4.232894 3.680630 3.680630 2.686968 2.446593 17 N 2.129283 2.129283 2.129283 1.509638 2.129283 11 12 13 14 15 11 H 0.000000 12 H 1.786301 0.000000 13 C 2.686968 3.409316 0.000000 14 H 3.680630 4.232894 1.090130 0.000000 15 H 2.446593 3.680630 1.090130 1.786301 0.000000 16 H 3.029305 3.680630 1.090130 1.786301 1.786301 17 N 2.129283 2.129283 1.509638 2.129283 2.129283 16 17 16 H 0.000000 17 N 2.129283 0.000000 Stoichiometry C4H12N(1+) Framework group TD[O(N),4C3(C),6SGD(H2)] Deg. of freedom 3 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.871590 0.871590 0.871590 2 1 0 1.496554 0.233449 1.496554 3 1 0 1.496554 1.496554 0.233449 4 1 0 0.233449 1.496554 1.496554 5 6 0 -0.871590 -0.871590 0.871590 6 1 0 -1.496554 -0.233449 1.496554 7 1 0 -1.496554 -1.496554 0.233449 8 1 0 -0.233449 -1.496554 1.496554 9 6 0 -0.871590 0.871590 -0.871590 10 1 0 -0.233449 1.496554 -1.496554 11 1 0 -1.496554 0.233449 -1.496554 12 1 0 -1.496554 1.496554 -0.233449 13 6 0 0.871590 -0.871590 -0.871590 14 1 0 1.496554 -1.496554 -0.233449 15 1 0 0.233449 -1.496554 -1.496554 16 1 0 1.496554 -0.233449 -1.496554 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6160573 4.6160573 4.6160573 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 213.0643156948 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: "chk.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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181326949 A.U. after 6 cycles NFock= 6 Conv=0.46D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 -0.000074755 2 1 -0.000017478 0.000010091 0.000000512 3 1 0.000000000 -0.000020182 0.000000512 4 1 0.000017478 0.000010091 0.000000512 5 6 0.000000000 0.000070480 0.000024918 6 1 0.000017478 0.000002881 -0.000009685 7 1 0.000000000 -0.000007210 0.000018858 8 1 -0.000017478 0.000002881 -0.000009685 9 6 0.000061037 -0.000035240 0.000024918 10 1 -0.000006244 -0.000016577 -0.000009685 11 1 -0.000006244 0.000003605 0.000018858 12 1 0.000011234 0.000013696 -0.000009685 13 6 -0.000061037 -0.000035240 0.000024918 14 1 -0.000011234 0.000013696 -0.000009685 15 1 0.000006244 0.000003605 0.000018858 16 1 0.000006244 -0.000016577 -0.000009685 17 7 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074755 RMS 0.000023113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000073219 RMS 0.000018155 Search for a local minimum. Step number 4 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.76D-06 DEPred=-5.26D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 6.52D-03 DXNew= 8.4853D-01 1.9559D-02 Trust test= 1.10D+00 RLast= 6.52D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.04734 Eigenvalues --- 0.04734 0.04734 0.05820 0.05820 0.05820 Eigenvalues --- 0.05820 0.05820 0.05820 0.05820 0.05820 Eigenvalues --- 0.14384 0.14384 0.14485 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.28519 Eigenvalues --- 0.28519 0.28519 0.33170 0.36993 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-5.23812060D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.10580 -0.10506 -0.00074 Iteration 1 RMS(Cart)= 0.00008771 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 2.00D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06005 -0.00002 -0.00005 0.00001 -0.00005 2.06000 R2 2.06005 -0.00002 -0.00005 0.00001 -0.00005 2.06000 R3 2.06005 -0.00002 -0.00005 0.00001 -0.00005 2.06000 R4 2.85280 -0.00007 -0.00027 -0.00001 -0.00028 2.85253 R5 2.06005 -0.00002 -0.00005 0.00001 -0.00005 2.06000 R6 2.06005 -0.00002 -0.00005 0.00001 -0.00005 2.06000 R7 2.06005 -0.00002 -0.00005 0.00001 -0.00005 2.06000 R8 2.85280 -0.00007 -0.00027 -0.00001 -0.00028 2.85253 R9 2.06005 -0.00002 -0.00005 0.00001 -0.00005 2.06000 R10 2.06005 -0.00002 -0.00005 0.00001 -0.00005 2.06000 R11 2.06005 -0.00002 -0.00005 0.00001 -0.00005 2.06000 R12 2.85280 -0.00007 -0.00027 -0.00001 -0.00028 2.85253 R13 2.06005 -0.00002 -0.00005 0.00001 -0.00005 2.06000 R14 2.06005 -0.00002 -0.00005 0.00001 -0.00005 2.06000 R15 2.06005 -0.00002 -0.00005 0.00001 -0.00005 2.06000 R16 2.85280 -0.00007 -0.00027 -0.00001 -0.00028 2.85253 A1 1.92040 -0.00001 -0.00008 0.00000 -0.00008 1.92032 A2 1.92040 -0.00001 -0.00008 0.00000 -0.00008 1.92032 A3 1.90076 0.00001 0.00008 0.00000 0.00008 1.90085 A4 1.92040 -0.00001 -0.00008 0.00000 -0.00008 1.92032 A5 1.90076 0.00001 0.00008 0.00000 0.00008 1.90085 A6 1.90076 0.00001 0.00008 0.00000 0.00008 1.90085 A7 1.92040 -0.00001 -0.00008 0.00000 -0.00008 1.92032 A8 1.92040 -0.00001 -0.00008 0.00000 -0.00008 1.92032 A9 1.90076 0.00001 0.00008 0.00000 0.00008 1.90085 A10 1.92040 -0.00001 -0.00008 0.00000 -0.00008 1.92032 A11 1.90076 0.00001 0.00008 0.00000 0.00008 1.90085 A12 1.90076 0.00001 0.00008 0.00000 0.00008 1.90085 A13 1.92040 -0.00001 -0.00008 0.00000 -0.00008 1.92032 A14 1.92040 -0.00001 -0.00008 0.00000 -0.00008 1.92032 A15 1.90076 0.00001 0.00008 0.00000 0.00008 1.90085 A16 1.92040 -0.00001 -0.00008 0.00000 -0.00008 1.92032 A17 1.90076 0.00001 0.00008 0.00000 0.00008 1.90085 A18 1.90076 0.00001 0.00008 0.00000 0.00008 1.90085 A19 1.92040 -0.00001 -0.00008 0.00000 -0.00008 1.92032 A20 1.92040 -0.00001 -0.00008 0.00000 -0.00008 1.92032 A21 1.90076 0.00001 0.00008 0.00000 0.00008 1.90085 A22 1.92040 -0.00001 -0.00008 0.00000 -0.00008 1.92032 A23 1.90076 0.00001 0.00008 0.00000 0.00008 1.90085 A24 1.90076 0.00001 0.00008 0.00000 0.00008 1.90085 A25 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A26 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A27 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A28 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A29 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D6 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D7 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D8 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D11 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D15 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D16 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D19 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D24 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D25 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D26 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D29 -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 0.000073 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000277 0.001800 YES RMS Displacement 0.000088 0.001200 YES Predicted change in Energy=-5.327702D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0901 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0901 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0901 -DE/DX = 0.0 ! ! R4 R(1,17) 1.5096 -DE/DX = -0.0001 ! ! R5 R(5,6) 1.0901 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0901 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0901 -DE/DX = 0.0 ! ! R8 R(5,17) 1.5096 -DE/DX = -0.0001 ! ! R9 R(9,10) 1.0901 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0901 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0901 -DE/DX = 0.0 ! ! R12 R(9,17) 1.5096 -DE/DX = -0.0001 ! ! R13 R(13,14) 1.0901 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0901 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0901 -DE/DX = 0.0 ! ! R16 R(13,17) 1.5096 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 110.0308 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.0308 -DE/DX = 0.0 ! ! A3 A(2,1,17) 108.9057 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.0308 -DE/DX = 0.0 ! ! A5 A(3,1,17) 108.9057 -DE/DX = 0.0 ! ! A6 A(4,1,17) 108.9057 -DE/DX = 0.0 ! ! A7 A(6,5,7) 110.0308 -DE/DX = 0.0 ! ! A8 A(6,5,8) 110.0308 -DE/DX = 0.0 ! ! A9 A(6,5,17) 108.9057 -DE/DX = 0.0 ! ! A10 A(7,5,8) 110.0308 -DE/DX = 0.0 ! ! A11 A(7,5,17) 108.9057 -DE/DX = 0.0 ! ! A12 A(8,5,17) 108.9057 -DE/DX = 0.0 ! ! A13 A(10,9,11) 110.0308 -DE/DX = 0.0 ! ! A14 A(10,9,12) 110.0308 -DE/DX = 0.0 ! ! A15 A(10,9,17) 108.9057 -DE/DX = 0.0 ! ! A16 A(11,9,12) 110.0308 -DE/DX = 0.0 ! ! A17 A(11,9,17) 108.9057 -DE/DX = 0.0 ! ! A18 A(12,9,17) 108.9057 -DE/DX = 0.0 ! ! A19 A(14,13,15) 110.0308 -DE/DX = 0.0 ! ! A20 A(14,13,16) 110.0308 -DE/DX = 0.0 ! ! A21 A(14,13,17) 108.9057 -DE/DX = 0.0 ! ! A22 A(15,13,16) 110.0308 -DE/DX = 0.0 ! ! A23 A(15,13,17) 108.9057 -DE/DX = 0.0 ! ! A24 A(16,13,17) 108.9057 -DE/DX = 0.0 ! ! A25 A(1,17,5) 109.4712 -DE/DX = 0.0 ! ! A26 A(1,17,9) 109.4712 -DE/DX = 0.0 ! ! A27 A(1,17,13) 109.4712 -DE/DX = 0.0 ! ! A28 A(5,17,9) 109.4712 -DE/DX = 0.0 ! ! A29 A(5,17,13) 109.4712 -DE/DX = 0.0 ! ! A30 A(9,17,13) 109.4712 -DE/DX = 0.0 ! ! D1 D(2,1,17,5) 60.0 -DE/DX = 0.0 ! ! D2 D(2,1,17,9) 180.0 -DE/DX = 0.0 ! ! D3 D(2,1,17,13) -60.0 -DE/DX = 0.0 ! ! D4 D(3,1,17,5) 180.0 -DE/DX = 0.0 ! ! D5 D(3,1,17,9) -60.0 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) 60.0 -DE/DX = 0.0 ! ! D7 D(4,1,17,5) -60.0 -DE/DX = 0.0 ! ! D8 D(4,1,17,9) 60.0 -DE/DX = 0.0 ! ! D9 D(4,1,17,13) 180.0 -DE/DX = 0.0 ! ! D10 D(6,5,17,1) 60.0 -DE/DX = 0.0 ! ! D11 D(6,5,17,9) -60.0 -DE/DX = 0.0 ! ! D12 D(6,5,17,13) 180.0 -DE/DX = 0.0 ! ! D13 D(7,5,17,1) 180.0 -DE/DX = 0.0 ! ! D14 D(7,5,17,9) 60.0 -DE/DX = 0.0 ! ! D15 D(7,5,17,13) -60.0 -DE/DX = 0.0 ! ! D16 D(8,5,17,1) -60.0 -DE/DX = 0.0 ! ! D17 D(8,5,17,9) 180.0 -DE/DX = 0.0 ! ! D18 D(8,5,17,13) 60.0 -DE/DX = 0.0 ! ! D19 D(10,9,17,1) 60.0 -DE/DX = 0.0 ! ! D20 D(10,9,17,5) 180.0 -DE/DX = 0.0 ! ! D21 D(10,9,17,13) -60.0 -DE/DX = 0.0 ! ! D22 D(11,9,17,1) 180.0 -DE/DX = 0.0 ! ! D23 D(11,9,17,5) -60.0 -DE/DX = 0.0 ! ! D24 D(11,9,17,13) 60.0 -DE/DX = 0.0 ! ! D25 D(12,9,17,1) -60.0 -DE/DX = 0.0 ! ! D26 D(12,9,17,5) 60.0 -DE/DX = 0.0 ! ! D27 D(12,9,17,13) 180.0 -DE/DX = 0.0 ! ! D28 D(14,13,17,1) 60.0 -DE/DX = 0.0 ! ! D29 D(14,13,17,5) -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 1.509638 2 1 0 0.893150 -0.515661 1.862853 3 1 0 0.000000 1.031321 1.862853 4 1 0 -0.893150 -0.515661 1.862853 5 6 0 0.000000 -1.423301 -0.503213 6 1 0 -0.893150 -1.928202 -0.134782 7 1 0 0.000000 -1.412541 -1.593290 8 1 0 0.893150 -1.928202 -0.134782 9 6 0 -1.232614 0.711650 -0.503213 10 1 0 -1.223297 1.737592 -0.134782 11 1 0 -1.223297 0.706271 -1.593290 12 1 0 -2.116447 0.190610 -0.134782 13 6 0 1.232614 0.711650 -0.503213 14 1 0 2.116447 0.190610 -0.134782 15 1 0 1.223297 0.706271 -1.593290 16 1 0 1.223297 1.737592 -0.134782 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090130 0.000000 3 H 1.090130 1.786301 0.000000 4 H 1.090130 1.786301 1.786301 0.000000 5 C 2.465229 2.686968 3.409316 2.686968 0.000000 6 H 2.686968 3.029305 3.680630 2.446593 1.090130 7 H 3.409316 3.680630 4.232894 3.680630 1.090130 8 H 2.686968 2.446593 3.680630 3.029305 1.090130 9 C 2.465229 3.409316 2.686968 2.686968 2.465229 10 H 2.686968 3.680630 2.446593 3.029305 3.409316 11 H 3.409316 4.232894 3.680630 3.680630 2.686968 12 H 2.686968 3.680630 3.029305 2.446593 2.686968 13 C 2.465229 2.686968 2.686968 3.409316 2.465229 14 H 2.686968 2.446593 3.029305 3.680630 2.686968 15 H 3.409316 3.680630 3.680630 4.232894 2.686968 16 H 2.686968 3.029305 2.446593 3.680630 3.409316 17 N 1.509638 2.129283 2.129283 2.129283 1.509638 6 7 8 9 10 6 H 0.000000 7 H 1.786301 0.000000 8 H 1.786301 1.786301 0.000000 9 C 2.686968 2.686968 3.409316 0.000000 10 H 3.680630 3.680630 4.232894 1.090130 0.000000 11 H 3.029305 2.446593 3.680630 1.090130 1.786301 12 H 2.446593 3.029305 3.680630 1.090130 1.786301 13 C 3.409316 2.686968 2.686968 2.465229 2.686968 14 H 3.680630 3.029305 2.446593 3.409316 3.680630 15 H 3.680630 2.446593 3.029305 2.686968 3.029305 16 H 4.232894 3.680630 3.680630 2.686968 2.446593 17 N 2.129283 2.129283 2.129283 1.509638 2.129283 11 12 13 14 15 11 H 0.000000 12 H 1.786301 0.000000 13 C 2.686968 3.409316 0.000000 14 H 3.680630 4.232894 1.090130 0.000000 15 H 2.446593 3.680630 1.090130 1.786301 0.000000 16 H 3.029305 3.680630 1.090130 1.786301 1.786301 17 N 2.129283 2.129283 1.509638 2.129283 2.129283 16 17 16 H 0.000000 17 N 2.129283 0.000000 Stoichiometry C4H12N(1+) Framework group TD[O(N),4C3(C),6SGD(H2)] Deg. of freedom 3 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.871590 0.871590 0.871590 2 1 0 1.496554 0.233449 1.496554 3 1 0 1.496554 1.496554 0.233449 4 1 0 0.233449 1.496554 1.496554 5 6 0 -0.871590 -0.871590 0.871590 6 1 0 -1.496554 -0.233449 1.496554 7 1 0 -1.496554 -1.496554 0.233449 8 1 0 -0.233449 -1.496554 1.496554 9 6 0 -0.871590 0.871590 -0.871590 10 1 0 -0.233449 1.496554 -1.496554 11 1 0 -1.496554 0.233449 -1.496554 12 1 0 -1.496554 1.496554 -0.233449 13 6 0 0.871590 -0.871590 -0.871590 14 1 0 1.496554 -1.496554 -0.233449 15 1 0 0.233449 -1.496554 -1.496554 16 1 0 1.496554 -0.233449 -1.496554 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6160573 4.6160573 4.6160573 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (A1) (T2) (T2) (T2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.64884 -10.41434 -10.41434 -10.41434 -10.41432 Alpha occ. eigenvalues -- -1.19631 -0.92550 -0.92550 -0.92550 -0.80750 Alpha occ. eigenvalues -- -0.69893 -0.69893 -0.69893 -0.62242 -0.62242 Alpha occ. eigenvalues -- -0.58033 -0.58033 -0.58033 -0.57931 -0.57931 Alpha occ. eigenvalues -- -0.57931 Alpha virt. eigenvalues -- -0.13301 -0.06873 -0.06661 -0.06661 -0.06661 Alpha virt. eigenvalues -- -0.02636 -0.02636 -0.02636 -0.01164 -0.01164 Alpha virt. eigenvalues -- -0.00425 -0.00425 -0.00425 0.03887 0.03887 Alpha virt. eigenvalues -- 0.03887 0.29153 0.29153 0.29153 0.29676 Alpha virt. eigenvalues -- 0.29676 0.37117 0.44854 0.44854 0.44854 Alpha virt. eigenvalues -- 0.54815 0.54815 0.54815 0.62491 0.62491 Alpha virt. eigenvalues -- 0.62491 0.67849 0.67849 0.67849 0.67962 Alpha virt. eigenvalues -- 0.72999 0.73126 0.73126 0.73126 0.73828 Alpha virt. eigenvalues -- 0.73828 0.77918 0.77918 0.77918 1.03598 Alpha virt. eigenvalues -- 1.03598 1.27469 1.27469 1.27469 1.30271 Alpha virt. eigenvalues -- 1.30271 1.30271 1.58796 1.61853 1.61853 Alpha virt. eigenvalues -- 1.61853 1.63879 1.63879 1.69239 1.69239 Alpha virt. eigenvalues -- 1.69239 1.82243 1.82243 1.82243 1.83670 Alpha virt. eigenvalues -- 1.86863 1.86863 1.86863 1.90585 1.91342 Alpha virt. eigenvalues -- 1.91342 1.91342 1.92378 1.92378 2.10505 Alpha virt. eigenvalues -- 2.10505 2.10505 2.21803 2.21803 2.21803 Alpha virt. eigenvalues -- 2.40692 2.40692 2.44144 2.44144 2.44144 Alpha virt. eigenvalues -- 2.47272 2.47868 2.47868 2.47868 2.66422 Alpha virt. eigenvalues -- 2.66422 2.66422 2.71254 2.71254 2.75271 Alpha virt. eigenvalues -- 2.75271 2.75271 2.95982 3.03760 3.03760 Alpha virt. eigenvalues -- 3.03760 3.20542 3.20542 3.20542 3.23326 Alpha virt. eigenvalues -- 3.23326 3.23326 3.32465 3.32465 3.96282 Alpha virt. eigenvalues -- 4.31109 4.33170 4.33170 4.33170 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928605 0.390114 0.390114 0.390114 -0.045866 -0.002983 2 H 0.390114 0.499847 -0.023048 -0.023048 -0.002983 -0.000388 3 H 0.390114 -0.023048 0.499847 -0.023048 0.003857 0.000010 4 H 0.390114 -0.023048 -0.023048 0.499847 -0.002983 0.003150 5 C -0.045866 -0.002983 0.003857 -0.002983 4.928605 0.390114 6 H -0.002983 -0.000388 0.000010 0.003150 0.390114 0.499847 7 H 0.003857 0.000010 -0.000192 0.000010 0.390114 -0.023048 8 H -0.002983 0.003150 0.000010 -0.000388 0.390114 -0.023048 9 C -0.045866 0.003857 -0.002983 -0.002983 -0.045866 -0.002983 10 H -0.002983 0.000010 0.003150 -0.000388 0.003857 0.000010 11 H 0.003857 -0.000192 0.000010 0.000010 -0.002983 -0.000388 12 H -0.002983 0.000010 -0.000388 0.003150 -0.002983 0.003150 13 C -0.045866 -0.002983 -0.002983 0.003857 -0.045866 0.003857 14 H -0.002983 0.003150 -0.000388 0.000010 -0.002983 0.000010 15 H 0.003857 0.000010 0.000010 -0.000192 -0.002983 0.000010 16 H -0.002983 -0.000388 0.003150 0.000010 0.003857 -0.000192 17 N 0.240673 -0.028810 -0.028810 -0.028810 0.240673 -0.028810 7 8 9 10 11 12 1 C 0.003857 -0.002983 -0.045866 -0.002983 0.003857 -0.002983 2 H 0.000010 0.003150 0.003857 0.000010 -0.000192 0.000010 3 H -0.000192 0.000010 -0.002983 0.003150 0.000010 -0.000388 4 H 0.000010 -0.000388 -0.002983 -0.000388 0.000010 0.003150 5 C 0.390114 0.390114 -0.045866 0.003857 -0.002983 -0.002983 6 H -0.023048 -0.023048 -0.002983 0.000010 -0.000388 0.003150 7 H 0.499847 -0.023048 -0.002983 0.000010 0.003150 -0.000388 8 H -0.023048 0.499847 0.003857 -0.000192 0.000010 0.000010 9 C -0.002983 0.003857 4.928605 0.390114 0.390114 0.390114 10 H 0.000010 -0.000192 0.390114 0.499847 -0.023048 -0.023048 11 H 0.003150 0.000010 0.390114 -0.023048 0.499847 -0.023048 12 H -0.000388 0.000010 0.390114 -0.023048 -0.023048 0.499847 13 C -0.002983 -0.002983 -0.045866 -0.002983 -0.002983 0.003857 14 H -0.000388 0.003150 0.003857 0.000010 0.000010 -0.000192 15 H 0.003150 -0.000388 -0.002983 -0.000388 0.003150 0.000010 16 H 0.000010 0.000010 -0.002983 0.003150 -0.000388 0.000010 17 N -0.028810 -0.028810 0.240673 -0.028810 -0.028810 -0.028810 13 14 15 16 17 1 C -0.045866 -0.002983 0.003857 -0.002983 0.240673 2 H -0.002983 0.003150 0.000010 -0.000388 -0.028810 3 H -0.002983 -0.000388 0.000010 0.003150 -0.028810 4 H 0.003857 0.000010 -0.000192 0.000010 -0.028810 5 C -0.045866 -0.002983 -0.002983 0.003857 0.240673 6 H 0.003857 0.000010 0.000010 -0.000192 -0.028810 7 H -0.002983 -0.000388 0.003150 0.000010 -0.028810 8 H -0.002983 0.003150 -0.000388 0.000010 -0.028810 9 C -0.045866 0.003857 -0.002983 -0.002983 0.240673 10 H -0.002983 0.000010 -0.000388 0.003150 -0.028810 11 H -0.002983 0.000010 0.003150 -0.000388 -0.028810 12 H 0.003857 -0.000192 0.000010 0.000010 -0.028810 13 C 4.928605 0.390114 0.390114 0.390114 0.240673 14 H 0.390114 0.499847 -0.023048 -0.023048 -0.028810 15 H 0.390114 -0.023048 0.499847 -0.023048 -0.028810 16 H 0.390114 -0.023048 -0.023048 0.499847 -0.028810 17 N 0.240673 -0.028810 -0.028810 -0.028810 6.780440 Mulliken charges: 1 1 C -0.195693 2 H 0.181682 3 H 0.181682 4 H 0.181682 5 C -0.195693 6 H 0.181682 7 H 0.181682 8 H 0.181682 9 C -0.195693 10 H 0.181682 11 H 0.181682 12 H 0.181682 13 C -0.195693 14 H 0.181682 15 H 0.181682 16 H 0.181682 17 N -0.397410 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349352 5 C 0.349352 9 C 0.349352 13 C 0.349352 17 N -0.397410 Electronic spatial extent (au): = 447.2311 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.8335 YY= -25.8335 ZZ= -25.8335 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.9962 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.1174 YYYY= -181.1174 ZZZZ= -181.1174 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.9852 XXZZ= -53.9852 YYZZ= -53.9852 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.130643156948D+02 E-N=-9.115890098268D+02 KE= 2.120104432389D+02 Symmetry A KE= 8.621752265986D+01 Symmetry B1 KE= 4.193097352635D+01 Symmetry B2 KE= 4.193097352635D+01 Symmetry B3 KE= 4.193097352635D+01 1\1\GINC-CX1-14-33-2\FOpt\RB3LYP\6-31G(d,p)\C4H12N1(1+)\SCAN-USER-1\27 -Jan-2014\0\\# opt b3lyp/6-31g(d,p) geom=connectivity\\NMe4 Optimisati on\\1,1\C,0.0000000011,-0.0000000023,1.5096382044\H,0.8931504048,-0.51 56606282,1.8628532687\H,0.0000000012,1.0313212493,1.8628532702\H,-0.89 31504021,-0.5156606284,1.8628532699\C,-0.0000000002,-1.4233005517,-0.5 032127384\H,-0.8931504033,-1.9282017844,-0.1347815927\H,-0.0000000009, -1.4125411576,-1.5932900944\H,0.8931504036,-1.9282017842,-0.1347815939 \C,-1.2326144345,0.7116502741,-0.5032127363\H,-1.2232965263,1.73759182 88,-0.1347815904\H,-1.2232965272,0.7062705779,-1.5932900923\H,-2.11644 69295,0.1906099511,-0.1347815906\C,1.2326144336,0.7116502744,-0.503212 7381\H,2.1164469293,0.1906099516,-0.1347815936\H,1.2232965247,0.706270 5782,-1.593290094\H,1.2232965256,1.7375918291,-0.1347815921\N,0.,-0.00 00000014,-0.0000000021\\Version=ES64L-G09RevD.01\State=1-A1\HF=-214.18 13269\RMSD=4.630e-09\RMSF=2.311e-05\Dipole=0.,0.,0.\Quadrupole=0.,0.,0 .,0.,0.,0.\PG=TD [O(N1),4C3(C1),6SGD(H2)]\\@ THE MOST SERIOUS THREAT TO THE SURVIVAL OF MANKIND IS NOT NOW IGNORANCE IN THE TRADITIONAL SENSE, BUT A MORALLY NEUTRAL, AN INSENSITIVE OR INHIBITED HUMAN INTELLIGENCE. -- MARGO JEFFERSON IN NEWSWEEK, SEPTEMBER 2, 1974 Job cpu time: 0 days 0 hours 1 minutes 0.2 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 27 11:29:03 2014.