Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/102199/Gau-13716.inp" -scrdir="/home/scan-user-1/run/102199/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 13717. 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 17-Nov-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8293118.cx1b/rwf ---------------------------------------------------------------------- # 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]= Optimisationsymmetry ------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N 0. 0. 0. C 0. 0. 1.50941 H 0. 1.03144 1.86238 H -0.89326 -0.51572 1.86238 H 0.89326 -0.51572 1.86238 C 0. -1.42309 -0.50314 H -0.89326 -1.92777 -0.13456 H 0. -1.41205 -1.59325 H 0.89326 -1.92777 -0.13456 C -1.23243 0.71154 -0.50314 H -1.22287 1.73747 -0.13456 H -1.22287 0.70602 -1.59325 H -2.11613 0.1903 -0.13456 C 1.23243 0.71154 -0.50314 H 2.11613 0.1903 -0.13456 H 1.22287 0.70602 -1.59325 H 1.22287 1.73747 -0.13456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5094 estimate D2E/DX2 ! ! R2 R(1,6) 1.5094 estimate D2E/DX2 ! ! R3 R(1,10) 1.5094 estimate D2E/DX2 ! ! R4 R(1,14) 1.5094 estimate D2E/DX2 ! ! R5 R(2,3) 1.0902 estimate D2E/DX2 ! ! R6 R(2,4) 1.0902 estimate D2E/DX2 ! ! R7 R(2,5) 1.0902 estimate D2E/DX2 ! ! R8 R(6,7) 1.0902 estimate D2E/DX2 ! ! R9 R(6,8) 1.0902 estimate D2E/DX2 ! ! R10 R(6,9) 1.0902 estimate D2E/DX2 ! ! R11 R(10,11) 1.0902 estimate D2E/DX2 ! ! R12 R(10,12) 1.0902 estimate D2E/DX2 ! ! R13 R(10,13) 1.0902 estimate D2E/DX2 ! ! R14 R(14,15) 1.0902 estimate D2E/DX2 ! ! R15 R(14,16) 1.0902 estimate D2E/DX2 ! ! R16 R(14,17) 1.0902 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,10) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,14) 109.4712 estimate D2E/DX2 ! ! A4 A(6,1,10) 109.4712 estimate D2E/DX2 ! ! A5 A(6,1,14) 109.4712 estimate D2E/DX2 ! ! A6 A(10,1,14) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 108.891 estimate D2E/DX2 ! ! A8 A(1,2,4) 108.891 estimate D2E/DX2 ! ! A9 A(1,2,5) 108.891 estimate D2E/DX2 ! ! A10 A(3,2,4) 110.0451 estimate D2E/DX2 ! ! A11 A(3,2,5) 110.0451 estimate D2E/DX2 ! ! A12 A(4,2,5) 110.0451 estimate D2E/DX2 ! ! A13 A(1,6,7) 108.891 estimate D2E/DX2 ! ! A14 A(1,6,8) 108.891 estimate D2E/DX2 ! ! A15 A(1,6,9) 108.891 estimate D2E/DX2 ! ! A16 A(7,6,8) 110.0451 estimate D2E/DX2 ! ! A17 A(7,6,9) 110.0451 estimate D2E/DX2 ! ! A18 A(8,6,9) 110.0451 estimate D2E/DX2 ! ! A19 A(1,10,11) 108.891 estimate D2E/DX2 ! ! A20 A(1,10,12) 108.891 estimate D2E/DX2 ! ! A21 A(1,10,13) 108.891 estimate D2E/DX2 ! ! A22 A(11,10,12) 110.0451 estimate D2E/DX2 ! ! A23 A(11,10,13) 110.0451 estimate D2E/DX2 ! ! A24 A(12,10,13) 110.0451 estimate D2E/DX2 ! ! A25 A(1,14,15) 108.891 estimate D2E/DX2 ! ! A26 A(1,14,16) 108.891 estimate D2E/DX2 ! ! A27 A(1,14,17) 108.891 estimate D2E/DX2 ! ! A28 A(15,14,16) 110.0451 estimate D2E/DX2 ! ! A29 A(15,14,17) 110.0451 estimate D2E/DX2 ! ! A30 A(16,14,17) 110.0451 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(6,1,2,4) -60.0 estimate D2E/DX2 ! ! D3 D(6,1,2,5) 60.0 estimate D2E/DX2 ! ! D4 D(10,1,2,3) -60.0 estimate D2E/DX2 ! ! D5 D(10,1,2,4) 60.0 estimate D2E/DX2 ! ! D6 D(10,1,2,5) 180.0 estimate D2E/DX2 ! ! D7 D(14,1,2,3) 60.0 estimate D2E/DX2 ! ! D8 D(14,1,2,4) 180.0 estimate D2E/DX2 ! ! D9 D(14,1,2,5) -60.0 estimate D2E/DX2 ! ! D10 D(2,1,6,7) 60.0 estimate D2E/DX2 ! ! D11 D(2,1,6,8) 180.0 estimate D2E/DX2 ! ! D12 D(2,1,6,9) -60.0 estimate D2E/DX2 ! ! D13 D(10,1,6,7) -60.0 estimate D2E/DX2 ! ! D14 D(10,1,6,8) 60.0 estimate D2E/DX2 ! ! D15 D(10,1,6,9) -180.0 estimate D2E/DX2 ! ! D16 D(14,1,6,7) 180.0 estimate D2E/DX2 ! ! D17 D(14,1,6,8) -60.0 estimate D2E/DX2 ! ! D18 D(14,1,6,9) 60.0 estimate D2E/DX2 ! ! D19 D(2,1,10,11) 60.0 estimate D2E/DX2 ! ! D20 D(2,1,10,12) 180.0 estimate D2E/DX2 ! ! D21 D(2,1,10,13) -60.0 estimate D2E/DX2 ! ! D22 D(6,1,10,11) 180.0 estimate D2E/DX2 ! ! D23 D(6,1,10,12) -60.0 estimate D2E/DX2 ! ! D24 D(6,1,10,13) 60.0 estimate D2E/DX2 ! ! D25 D(14,1,10,11) -60.0 estimate D2E/DX2 ! ! D26 D(14,1,10,12) 60.0 estimate D2E/DX2 ! ! D27 D(14,1,10,13) 180.0 estimate D2E/DX2 ! ! D28 D(2,1,14,15) 60.0 estimate D2E/DX2 ! ! D29 D(2,1,14,16) 180.0 estimate D2E/DX2 ! ! D30 D(2,1,14,17) -60.0 estimate D2E/DX2 ! ! D31 D(6,1,14,15) -60.0 estimate D2E/DX2 ! ! D32 D(6,1,14,16) 60.0 estimate D2E/DX2 ! ! D33 D(6,1,14,17) 180.0 estimate D2E/DX2 ! ! D34 D(10,1,14,15) 180.0 estimate D2E/DX2 ! ! D35 D(10,1,14,16) -60.0 estimate D2E/DX2 ! ! D36 D(10,1,14,17) 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 7 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.509414 3 1 0 0.000000 1.031444 1.862375 4 1 0 -0.893256 -0.515722 1.862375 5 1 0 0.893256 -0.515722 1.862375 6 6 0 0.000000 -1.423089 -0.503138 7 1 0 -0.893256 -1.927772 -0.134565 8 1 0 0.000000 -1.412050 -1.593246 9 1 0 0.893256 -1.927772 -0.134565 10 6 0 -1.232431 0.711545 -0.503138 11 1 0 -1.222871 1.737468 -0.134565 12 1 0 -1.222871 0.706025 -1.593246 13 1 0 -2.116127 0.190303 -0.134565 14 6 0 1.232431 0.711545 -0.503138 15 1 0 2.116127 0.190303 -0.134565 16 1 0 1.222871 0.706025 -1.593246 17 1 0 1.222871 1.737468 -0.134565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509414 0.000000 3 H 2.128924 1.090164 0.000000 4 H 2.128924 1.090164 1.786513 0.000000 5 H 2.128924 1.090164 1.786513 1.786513 0.000000 6 C 1.509414 2.464863 3.408869 2.686424 2.686424 7 H 2.128924 2.686424 3.680031 2.445742 3.028743 8 H 2.128924 3.408869 4.232255 3.680031 3.680031 9 H 2.128924 2.686424 3.680031 3.028743 2.445742 10 C 1.509414 2.464863 2.686424 2.686424 3.408869 11 H 2.128924 2.686424 2.445742 3.028743 3.680031 12 H 2.128924 3.408869 3.680031 3.680031 4.232255 13 H 2.128924 2.686424 3.028743 2.445742 3.680031 14 C 1.509414 2.464863 2.686424 3.408869 2.686424 15 H 2.128924 2.686424 3.028743 3.680031 2.445742 16 H 2.128924 3.408869 3.680031 4.232255 3.680031 17 H 2.128924 2.686424 2.445742 3.680031 3.028743 6 7 8 9 10 6 C 0.000000 7 H 1.090164 0.000000 8 H 1.090164 1.786513 0.000000 9 H 1.090164 1.786513 1.786513 0.000000 10 C 2.464863 2.686424 2.686424 3.408869 0.000000 11 H 3.408869 3.680031 3.680031 4.232255 1.090164 12 H 2.686424 3.028743 2.445742 3.680031 1.090164 13 H 2.686424 2.445742 3.028743 3.680031 1.090164 14 C 2.464863 3.408869 2.686424 2.686424 2.464863 15 H 2.686424 3.680031 3.028743 2.445742 3.408869 16 H 2.686424 3.680031 2.445742 3.028743 2.686424 17 H 3.408869 4.232255 3.680031 3.680031 2.686424 11 12 13 14 15 11 H 0.000000 12 H 1.786513 0.000000 13 H 1.786513 1.786513 0.000000 14 C 2.686424 2.686424 3.408869 0.000000 15 H 3.680031 3.680031 4.232255 1.090164 0.000000 16 H 3.028743 2.445742 3.680031 1.090164 1.786513 17 H 2.445742 3.028743 3.680031 1.090164 1.786513 16 17 16 H 0.000000 17 H 1.786513 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 7 0 0.000000 0.000000 0.000000 2 6 0 0.871461 0.871461 0.871461 3 1 0 1.496328 1.496328 0.233073 4 1 0 0.233073 1.496328 1.496328 5 1 0 1.496328 0.233073 1.496328 6 6 0 -0.871461 -0.871461 0.871461 7 1 0 -1.496328 -0.233073 1.496328 8 1 0 -1.496328 -1.496328 0.233073 9 1 0 -0.233073 -1.496328 1.496328 10 6 0 -0.871461 0.871461 -0.871461 11 1 0 -0.233073 1.496328 -1.496328 12 1 0 -1.496328 0.233073 -1.496328 13 1 0 -1.496328 1.496328 -0.233073 14 6 0 0.871461 -0.871461 -0.871461 15 1 0 1.496328 -1.496328 -0.233073 16 1 0 0.233073 -1.496328 -1.496328 17 1 0 1.496328 -0.233073 -1.496328 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174899 4.6174899 4.6174899 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 213.0911340252 Hartrees. NAtoms= 17 NActive= 17 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 5.45D-03 NBF= 36 33 33 33 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 36 33 33 33 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (A1) (T2) (T2) (T2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=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) = -214.181284198 A.U. after 12 cycles NFock= 12 Conv=0.78D-09 -V/T= 2.0102 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (A1) (T2) (T2) (T2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.64880 -10.41434 -10.41434 -10.41434 -10.41432 Alpha occ. eigenvalues -- -1.19646 -0.92556 -0.92556 -0.92556 -0.80746 Alpha occ. eigenvalues -- -0.69897 -0.69897 -0.69897 -0.62247 -0.62247 Alpha occ. eigenvalues -- -0.58034 -0.58034 -0.58034 -0.57934 -0.57934 Alpha occ. eigenvalues -- -0.57934 Alpha virt. eigenvalues -- -0.13302 -0.06862 -0.06662 -0.06662 -0.06662 Alpha virt. eigenvalues -- -0.02631 -0.02631 -0.02631 -0.01162 -0.01162 Alpha virt. eigenvalues -- -0.00425 -0.00425 -0.00425 0.03887 0.03887 Alpha virt. eigenvalues -- 0.03887 0.29165 0.29165 0.29165 0.29680 Alpha virt. eigenvalues -- 0.29680 0.37132 0.44844 0.44844 0.44844 Alpha virt. eigenvalues -- 0.54824 0.54824 0.54824 0.62480 0.62480 Alpha virt. eigenvalues -- 0.62480 0.67852 0.67852 0.67852 0.67968 Alpha virt. eigenvalues -- 0.73002 0.73118 0.73118 0.73118 0.73826 Alpha virt. eigenvalues -- 0.73826 0.77916 0.77916 0.77916 1.03590 Alpha virt. eigenvalues -- 1.03590 1.27496 1.27496 1.27496 1.30285 Alpha virt. eigenvalues -- 1.30285 1.30285 1.58818 1.61880 1.61880 Alpha virt. eigenvalues -- 1.61880 1.63901 1.63901 1.69275 1.69275 Alpha virt. eigenvalues -- 1.69275 1.82227 1.82227 1.82227 1.83660 Alpha virt. eigenvalues -- 1.86858 1.86858 1.86858 1.90598 1.91321 Alpha virt. eigenvalues -- 1.91321 1.91321 1.92365 1.92365 2.10498 Alpha virt. eigenvalues -- 2.10498 2.10498 2.21820 2.21820 2.21820 Alpha virt. eigenvalues -- 2.40721 2.40721 2.44142 2.44142 2.44142 Alpha virt. eigenvalues -- 2.47241 2.47843 2.47843 2.47843 2.66409 Alpha virt. eigenvalues -- 2.66409 2.66409 2.71267 2.71267 2.75278 Alpha virt. eigenvalues -- 2.75278 2.75278 2.95983 3.03761 3.03761 Alpha virt. eigenvalues -- 3.03761 3.20525 3.20525 3.20525 3.23327 Alpha virt. eigenvalues -- 3.23327 3.23327 3.32454 3.32454 3.96325 Alpha virt. eigenvalues -- 4.31130 4.33175 4.33175 4.33175 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.780442 0.240684 -0.028839 -0.028839 -0.028839 0.240684 2 C 0.240684 4.928681 0.390122 0.390122 0.390122 -0.045923 3 H -0.028839 0.390122 0.499896 -0.023037 -0.023037 0.003862 4 H -0.028839 0.390122 -0.023037 0.499896 -0.023037 -0.002990 5 H -0.028839 0.390122 -0.023037 -0.023037 0.499896 -0.002990 6 C 0.240684 -0.045923 0.003862 -0.002990 -0.002990 4.928681 7 H -0.028839 -0.002990 0.000010 0.003156 -0.000389 0.390122 8 H -0.028839 0.003862 -0.000192 0.000010 0.000010 0.390122 9 H -0.028839 -0.002990 0.000010 -0.000389 0.003156 0.390122 10 C 0.240684 -0.045923 -0.002990 -0.002990 0.003862 -0.045923 11 H -0.028839 -0.002990 0.003156 -0.000389 0.000010 0.003862 12 H -0.028839 0.003862 0.000010 0.000010 -0.000192 -0.002990 13 H -0.028839 -0.002990 -0.000389 0.003156 0.000010 -0.002990 14 C 0.240684 -0.045923 -0.002990 0.003862 -0.002990 -0.045923 15 H -0.028839 -0.002990 -0.000389 0.000010 0.003156 -0.002990 16 H -0.028839 0.003862 0.000010 -0.000192 0.000010 -0.002990 17 H -0.028839 -0.002990 0.003156 0.000010 -0.000389 0.003862 7 8 9 10 11 12 1 N -0.028839 -0.028839 -0.028839 0.240684 -0.028839 -0.028839 2 C -0.002990 0.003862 -0.002990 -0.045923 -0.002990 0.003862 3 H 0.000010 -0.000192 0.000010 -0.002990 0.003156 0.000010 4 H 0.003156 0.000010 -0.000389 -0.002990 -0.000389 0.000010 5 H -0.000389 0.000010 0.003156 0.003862 0.000010 -0.000192 6 C 0.390122 0.390122 0.390122 -0.045923 0.003862 -0.002990 7 H 0.499896 -0.023037 -0.023037 -0.002990 0.000010 -0.000389 8 H -0.023037 0.499896 -0.023037 -0.002990 0.000010 0.003156 9 H -0.023037 -0.023037 0.499896 0.003862 -0.000192 0.000010 10 C -0.002990 -0.002990 0.003862 4.928681 0.390122 0.390122 11 H 0.000010 0.000010 -0.000192 0.390122 0.499896 -0.023037 12 H -0.000389 0.003156 0.000010 0.390122 -0.023037 0.499896 13 H 0.003156 -0.000389 0.000010 0.390122 -0.023037 -0.023037 14 C 0.003862 -0.002990 -0.002990 -0.045923 -0.002990 -0.002990 15 H 0.000010 -0.000389 0.003156 0.003862 0.000010 0.000010 16 H 0.000010 0.003156 -0.000389 -0.002990 -0.000389 0.003156 17 H -0.000192 0.000010 0.000010 -0.002990 0.003156 -0.000389 13 14 15 16 17 1 N -0.028839 0.240684 -0.028839 -0.028839 -0.028839 2 C -0.002990 -0.045923 -0.002990 0.003862 -0.002990 3 H -0.000389 -0.002990 -0.000389 0.000010 0.003156 4 H 0.003156 0.003862 0.000010 -0.000192 0.000010 5 H 0.000010 -0.002990 0.003156 0.000010 -0.000389 6 C -0.002990 -0.045923 -0.002990 -0.002990 0.003862 7 H 0.003156 0.003862 0.000010 0.000010 -0.000192 8 H -0.000389 -0.002990 -0.000389 0.003156 0.000010 9 H 0.000010 -0.002990 0.003156 -0.000389 0.000010 10 C 0.390122 -0.045923 0.003862 -0.002990 -0.002990 11 H -0.023037 -0.002990 0.000010 -0.000389 0.003156 12 H -0.023037 -0.002990 0.000010 0.003156 -0.000389 13 H 0.499896 0.003862 -0.000192 0.000010 0.000010 14 C 0.003862 4.928681 0.390122 0.390122 0.390122 15 H -0.000192 0.390122 0.499896 -0.023037 -0.023037 16 H 0.000010 0.390122 -0.023037 0.499896 -0.023037 17 H 0.000010 0.390122 -0.023037 -0.023037 0.499896 Mulliken charges: 1 1 N -0.397112 2 C -0.195609 3 H 0.181629 4 H 0.181629 5 H 0.181629 6 C -0.195609 7 H 0.181629 8 H 0.181629 9 H 0.181629 10 C -0.195609 11 H 0.181629 12 H 0.181629 13 H 0.181629 14 C -0.195609 15 H 0.181629 16 H 0.181629 17 H 0.181629 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.397112 2 C 0.349278 6 C 0.349278 10 C 0.349278 14 C 0.349278 Electronic spatial extent (au): = 447.1171 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.8377 YY= -25.8377 ZZ= -25.8377 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.9860 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.0892 YYYY= -181.0892 ZZZZ= -181.0892 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.9821 XXZZ= -53.9821 YYZZ= -53.9821 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.130911340252D+02 E-N=-9.116428558652D+02 KE= 2.120120999521D+02 Symmetry A KE= 8.621763529413D+01 Symmetry B1 KE= 4.193148821933D+01 Symmetry B2 KE= 4.193148821933D+01 Symmetry B3 KE= 4.193148821933D+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 7 0.000000000 0.000000000 0.000000000 2 6 0.000000000 0.000000000 0.000029775 3 1 0.000000000 0.000005154 -0.000010713 4 1 -0.000004463 -0.000002577 -0.000010713 5 1 0.000004463 -0.000002577 -0.000010713 6 6 0.000000000 -0.000028073 -0.000009925 7 1 -0.000004463 0.000009242 0.000006001 8 1 0.000000000 0.000011819 -0.000001288 9 1 0.000004463 0.000009242 0.000006001 10 6 -0.000024312 0.000014036 -0.000009925 11 1 0.000010235 -0.000000756 0.000006001 12 1 0.000010235 -0.000005909 -0.000001288 13 1 0.000005772 -0.000008486 0.000006001 14 6 0.000024312 0.000014036 -0.000009925 15 1 -0.000005772 -0.000008486 0.000006001 16 1 -0.000010235 -0.000005909 -0.000001288 17 1 -0.000010235 -0.000000756 0.000006001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029775 RMS 0.000010139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012427 RMS 0.000006693 Search for a local minimum. Step number 1 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00244 0.00244 0.00244 0.00244 0.04745 Eigenvalues --- 0.04745 0.04745 0.05832 0.05832 0.05832 Eigenvalues --- 0.05832 0.05832 0.05832 0.05832 0.05832 Eigenvalues --- 0.14390 0.14390 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.31409 Eigenvalues --- 0.31409 0.31409 0.31409 0.34794 0.34794 Eigenvalues --- 0.34794 0.34794 0.34794 0.34794 0.34794 Eigenvalues --- 0.34794 0.34794 0.34794 0.34794 0.34794 RFO step: Lambda=-2.28061138D-08 EMin= 2.44441139D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00006396 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 8.33D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85238 0.00000 0.00000 -0.00001 -0.00001 2.85237 R2 2.85238 0.00000 0.00000 -0.00001 -0.00001 2.85237 R3 2.85238 0.00000 0.00000 -0.00001 -0.00001 2.85237 R4 2.85238 0.00000 0.00000 -0.00001 -0.00001 2.85237 R5 2.06011 0.00000 0.00000 0.00000 0.00000 2.06012 R6 2.06011 0.00000 0.00000 0.00000 0.00000 2.06012 R7 2.06011 0.00000 0.00000 0.00000 0.00000 2.06012 R8 2.06011 0.00000 0.00000 0.00000 0.00000 2.06012 R9 2.06011 0.00000 0.00000 0.00000 0.00000 2.06012 R10 2.06011 0.00000 0.00000 0.00000 0.00000 2.06012 R11 2.06011 0.00000 0.00000 0.00000 0.00000 2.06012 R12 2.06011 0.00000 0.00000 0.00000 0.00000 2.06012 R13 2.06011 0.00000 0.00000 0.00000 0.00000 2.06012 R14 2.06011 0.00000 0.00000 0.00000 0.00000 2.06012 R15 2.06011 0.00000 0.00000 0.00000 0.00000 2.06012 R16 2.06011 0.00000 0.00000 0.00000 0.00000 2.06012 A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A7 1.90051 -0.00001 0.00000 -0.00008 -0.00008 1.90043 A8 1.90051 -0.00001 0.00000 -0.00008 -0.00008 1.90043 A9 1.90051 -0.00001 0.00000 -0.00008 -0.00008 1.90043 A10 1.92065 0.00001 0.00000 0.00008 0.00008 1.92073 A11 1.92065 0.00001 0.00000 0.00008 0.00008 1.92073 A12 1.92065 0.00001 0.00000 0.00008 0.00008 1.92073 A13 1.90051 -0.00001 0.00000 -0.00008 -0.00008 1.90043 A14 1.90051 -0.00001 0.00000 -0.00008 -0.00008 1.90043 A15 1.90051 -0.00001 0.00000 -0.00008 -0.00008 1.90043 A16 1.92065 0.00001 0.00000 0.00008 0.00008 1.92073 A17 1.92065 0.00001 0.00000 0.00008 0.00008 1.92073 A18 1.92065 0.00001 0.00000 0.00008 0.00008 1.92073 A19 1.90051 -0.00001 0.00000 -0.00008 -0.00008 1.90043 A20 1.90051 -0.00001 0.00000 -0.00008 -0.00008 1.90043 A21 1.90051 -0.00001 0.00000 -0.00008 -0.00008 1.90043 A22 1.92065 0.00001 0.00000 0.00008 0.00008 1.92073 A23 1.92065 0.00001 0.00000 0.00008 0.00008 1.92073 A24 1.92065 0.00001 0.00000 0.00008 0.00008 1.92073 A25 1.90051 -0.00001 0.00000 -0.00008 -0.00008 1.90043 A26 1.90051 -0.00001 0.00000 -0.00008 -0.00008 1.90043 A27 1.90051 -0.00001 0.00000 -0.00008 -0.00008 1.90043 A28 1.92065 0.00001 0.00000 0.00008 0.00008 1.92073 A29 1.92065 0.00001 0.00000 0.00008 0.00008 1.92073 A30 1.92065 0.00001 0.00000 0.00008 0.00008 1.92073 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D13 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D14 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D18 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D19 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D24 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D25 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D26 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D31 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D32 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D36 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 Item Value Threshold Converged? Maximum Force 0.000012 0.000015 YES RMS Force 0.000007 0.000010 YES Maximum Displacement 0.000167 0.000060 NO RMS Displacement 0.000064 0.000040 NO Predicted change in Energy=-1.140306D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.509410 3 1 0 0.000000 1.031473 1.862292 4 1 0 -0.893282 -0.515736 1.862292 5 1 0 0.893282 -0.515737 1.862292 6 6 0 0.000000 -1.423086 -0.503137 7 1 0 -0.893282 -1.927698 -0.134523 8 1 0 0.000000 -1.411961 -1.593246 9 1 0 0.893282 -1.927698 -0.134523 10 6 0 -1.232428 0.711543 -0.503137 11 1 0 -1.222794 1.737454 -0.134523 12 1 0 -1.222794 0.705981 -1.593246 13 1 0 -2.116076 0.190244 -0.134523 14 6 0 1.232428 0.711543 -0.503137 15 1 0 2.116076 0.190244 -0.134523 16 1 0 1.222794 0.705981 -1.593246 17 1 0 1.222794 1.737454 -0.134523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509410 0.000000 3 H 2.128865 1.090166 0.000000 4 H 2.128865 1.090166 1.786564 0.000000 5 H 2.128865 1.090166 1.786564 1.786564 0.000000 6 C 1.509410 2.464856 3.408828 2.686352 2.686352 7 H 2.128865 2.686352 3.679934 2.445589 3.028649 8 H 2.128865 3.408828 4.232153 3.679934 3.679934 9 H 2.128865 2.686352 3.679934 3.028649 2.445589 10 C 1.509410 2.464856 2.686352 2.686352 3.408828 11 H 2.128865 2.686352 2.445589 3.028649 3.679934 12 H 2.128865 3.408828 3.679934 3.679934 4.232153 13 H 2.128865 2.686352 3.028649 2.445589 3.679934 14 C 1.509410 2.464856 2.686352 3.408828 2.686352 15 H 2.128865 2.686352 3.028649 3.679934 2.445589 16 H 2.128865 3.408828 3.679934 4.232153 3.679934 17 H 2.128865 2.686352 2.445589 3.679934 3.028649 6 7 8 9 10 6 C 0.000000 7 H 1.090166 0.000000 8 H 1.090166 1.786564 0.000000 9 H 1.090166 1.786564 1.786564 0.000000 10 C 2.464856 2.686352 2.686352 3.408828 0.000000 11 H 3.408828 3.679934 3.679934 4.232153 1.090166 12 H 2.686352 3.028649 2.445589 3.679934 1.090166 13 H 2.686352 2.445589 3.028649 3.679934 1.090166 14 C 2.464856 3.408828 2.686352 2.686352 2.464856 15 H 2.686352 3.679934 3.028649 2.445589 3.408828 16 H 2.686352 3.679934 2.445589 3.028649 2.686352 17 H 3.408828 4.232153 3.679934 3.679934 2.686352 11 12 13 14 15 11 H 0.000000 12 H 1.786564 0.000000 13 H 1.786564 1.786564 0.000000 14 C 2.686352 2.686352 3.408828 0.000000 15 H 3.679934 3.679934 4.232153 1.090166 0.000000 16 H 3.028649 2.445589 3.679934 1.090166 1.786564 17 H 2.445589 3.028649 3.679934 1.090166 1.786564 16 17 16 H 0.000000 17 H 1.786564 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 7 0 0.000000 0.000000 0.000000 2 6 0 0.871458 0.871458 0.871458 3 1 0 1.496292 1.496292 0.233001 4 1 0 0.233001 1.496292 1.496292 5 1 0 1.496292 0.233001 1.496292 6 6 0 -0.871458 -0.871458 0.871458 7 1 0 -1.496292 -0.233001 1.496292 8 1 0 -1.496292 -1.496292 0.233001 9 1 0 -0.233001 -1.496292 1.496292 10 6 0 -0.871458 0.871458 -0.871458 11 1 0 -0.233001 1.496292 -1.496292 12 1 0 -1.496292 0.233001 -1.496292 13 1 0 -1.496292 1.496292 -0.233001 14 6 0 0.871458 -0.871458 -0.871458 15 1 0 1.496292 -1.496292 -0.233001 16 1 0 0.233001 -1.496292 -1.496292 17 1 0 1.496292 -0.233001 -1.496292 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6175911 4.6175911 4.6175911 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 213.0930508581 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-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) = -214.181284209 A.U. after 6 cycles NFock= 6 Conv=0.27D-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 7 0.000000000 0.000000000 0.000000000 2 6 0.000000000 0.000000000 0.000010350 3 1 0.000000000 -0.000001289 0.000000247 4 1 0.000001116 0.000000644 0.000000247 5 1 -0.000001116 0.000000644 0.000000247 6 6 0.000000000 -0.000009758 -0.000003450 7 1 0.000001116 -0.000000018 -0.000000690 8 1 0.000000000 -0.000000662 0.000001132 9 1 -0.000001116 -0.000000018 -0.000000690 10 6 -0.000008451 0.000004879 -0.000003450 11 1 -0.000000574 -0.000000957 -0.000000690 12 1 -0.000000574 0.000000331 0.000001132 13 1 0.000000542 0.000000975 -0.000000690 14 6 0.000008451 0.000004879 -0.000003450 15 1 -0.000000542 0.000000975 -0.000000690 16 1 0.000000574 0.000000331 0.000001132 17 1 0.000000574 -0.000000957 -0.000000690 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010350 RMS 0.000002968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011091 RMS 0.000002515 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.06D-08 DEPred=-1.14D-08 R= 9.30D-01 Trust test= 9.30D-01 RLast= 3.77D-04 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00244 0.00244 0.00244 0.00244 0.04745 Eigenvalues --- 0.04745 0.04745 0.05833 0.05833 0.05833 Eigenvalues --- 0.05833 0.05833 0.05833 0.05833 0.05833 Eigenvalues --- 0.14390 0.14390 0.14884 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.31409 Eigenvalues --- 0.31409 0.31409 0.34291 0.34794 0.34794 Eigenvalues --- 0.34794 0.34794 0.34794 0.34794 0.34794 Eigenvalues --- 0.34794 0.34794 0.34794 0.34794 0.36722 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-8.69590017D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.93295 0.06705 Iteration 1 RMS(Cart)= 0.00001367 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.37D-08 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85237 0.00001 0.00000 0.00003 0.00003 2.85240 R2 2.85237 0.00001 0.00000 0.00003 0.00003 2.85240 R3 2.85237 0.00001 0.00000 0.00003 0.00003 2.85240 R4 2.85237 0.00001 0.00000 0.00003 0.00003 2.85240 R5 2.06012 0.00000 0.00000 0.00000 0.00000 2.06011 R6 2.06012 0.00000 0.00000 0.00000 0.00000 2.06011 R7 2.06012 0.00000 0.00000 0.00000 0.00000 2.06011 R8 2.06012 0.00000 0.00000 0.00000 0.00000 2.06011 R9 2.06012 0.00000 0.00000 0.00000 0.00000 2.06011 R10 2.06012 0.00000 0.00000 0.00000 0.00000 2.06011 R11 2.06012 0.00000 0.00000 0.00000 0.00000 2.06011 R12 2.06012 0.00000 0.00000 0.00000 0.00000 2.06011 R13 2.06012 0.00000 0.00000 0.00000 0.00000 2.06011 R14 2.06012 0.00000 0.00000 0.00000 0.00000 2.06011 R15 2.06012 0.00000 0.00000 0.00000 0.00000 2.06011 R16 2.06012 0.00000 0.00000 0.00000 0.00000 2.06011 A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A7 1.90043 0.00000 0.00001 -0.00001 0.00000 1.90043 A8 1.90043 0.00000 0.00001 -0.00001 0.00000 1.90043 A9 1.90043 0.00000 0.00001 -0.00001 0.00000 1.90043 A10 1.92073 0.00000 -0.00001 0.00001 0.00000 1.92073 A11 1.92073 0.00000 -0.00001 0.00001 0.00000 1.92073 A12 1.92073 0.00000 -0.00001 0.00001 0.00000 1.92073 A13 1.90043 0.00000 0.00001 -0.00001 0.00000 1.90043 A14 1.90043 0.00000 0.00001 -0.00001 0.00000 1.90043 A15 1.90043 0.00000 0.00001 -0.00001 0.00000 1.90043 A16 1.92073 0.00000 -0.00001 0.00001 0.00000 1.92073 A17 1.92073 0.00000 -0.00001 0.00001 0.00000 1.92073 A18 1.92073 0.00000 -0.00001 0.00001 0.00000 1.92073 A19 1.90043 0.00000 0.00001 -0.00001 0.00000 1.90043 A20 1.90043 0.00000 0.00001 -0.00001 0.00000 1.90043 A21 1.90043 0.00000 0.00001 -0.00001 0.00000 1.90043 A22 1.92073 0.00000 -0.00001 0.00001 0.00000 1.92073 A23 1.92073 0.00000 -0.00001 0.00001 0.00000 1.92073 A24 1.92073 0.00000 -0.00001 0.00001 0.00000 1.92073 A25 1.90043 0.00000 0.00001 -0.00001 0.00000 1.90043 A26 1.90043 0.00000 0.00001 -0.00001 0.00000 1.90043 A27 1.90043 0.00000 0.00001 -0.00001 0.00000 1.90043 A28 1.92073 0.00000 -0.00001 0.00001 0.00000 1.92073 A29 1.92073 0.00000 -0.00001 0.00001 0.00000 1.92073 A30 1.92073 0.00000 -0.00001 0.00001 0.00000 1.92073 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D13 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D14 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D18 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D19 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D24 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D25 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D26 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D31 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D32 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D36 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 Item Value Threshold Converged? Maximum Force 0.000011 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000032 0.000060 YES RMS Displacement 0.000014 0.000040 YES Predicted change in Energy=-7.349178D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5094 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5094 -DE/DX = 0.0 ! ! R3 R(1,10) 1.5094 -DE/DX = 0.0 ! ! R4 R(1,14) 1.5094 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0902 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0902 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0902 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0902 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0902 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0902 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0902 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0902 -DE/DX = 0.0 ! ! R13 R(10,13) 1.0902 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0902 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0902 -DE/DX = 0.0 ! ! R16 R(14,17) 1.0902 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.4712 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.4712 -DE/DX = 0.0 ! ! A3 A(2,1,14) 109.4712 -DE/DX = 0.0 ! ! A4 A(6,1,10) 109.4712 -DE/DX = 0.0 ! ! A5 A(6,1,14) 109.4712 -DE/DX = 0.0 ! ! A6 A(10,1,14) 109.4712 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.8866 -DE/DX = 0.0 ! ! A8 A(1,2,4) 108.8866 -DE/DX = 0.0 ! ! A9 A(1,2,5) 108.8866 -DE/DX = 0.0 ! ! A10 A(3,2,4) 110.0495 -DE/DX = 0.0 ! ! A11 A(3,2,5) 110.0495 -DE/DX = 0.0 ! ! A12 A(4,2,5) 110.0495 -DE/DX = 0.0 ! ! A13 A(1,6,7) 108.8866 -DE/DX = 0.0 ! ! A14 A(1,6,8) 108.8866 -DE/DX = 0.0 ! ! A15 A(1,6,9) 108.8866 -DE/DX = 0.0 ! ! A16 A(7,6,8) 110.0495 -DE/DX = 0.0 ! ! A17 A(7,6,9) 110.0495 -DE/DX = 0.0 ! ! A18 A(8,6,9) 110.0495 -DE/DX = 0.0 ! ! A19 A(1,10,11) 108.8866 -DE/DX = 0.0 ! ! A20 A(1,10,12) 108.8866 -DE/DX = 0.0 ! ! A21 A(1,10,13) 108.8866 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.0495 -DE/DX = 0.0 ! ! A23 A(11,10,13) 110.0495 -DE/DX = 0.0 ! ! A24 A(12,10,13) 110.0495 -DE/DX = 0.0 ! ! A25 A(1,14,15) 108.8866 -DE/DX = 0.0 ! ! A26 A(1,14,16) 108.8866 -DE/DX = 0.0 ! ! A27 A(1,14,17) 108.8866 -DE/DX = 0.0 ! ! A28 A(15,14,16) 110.0495 -DE/DX = 0.0 ! ! A29 A(15,14,17) 110.0495 -DE/DX = 0.0 ! ! A30 A(16,14,17) 110.0495 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -60.0 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 60.0 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) -60.0 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 60.0 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) 180.0 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) 60.0 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 180.0 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) -60.0 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 60.0 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) 180.0 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) -60.0 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -60.0 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 60.0 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) 180.0 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 180.0 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) -60.0 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) 60.0 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) 60.0 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) 180.0 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) -60.0 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 180.0 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) -60.0 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) 60.0 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -60.0 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 60.0 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 180.0 -DE/DX = 0.0 ! ! D28 D(2,1,14,15) 60.0 -DE/DX = 0.0 ! ! D29 D(2,1,14,16) 180.0 -DE/DX = 0.0 ! ! D30 D(2,1,14,17) -60.0 -DE/DX = 0.0 ! ! D31 D(6,1,14,15) -60.0 -DE/DX = 0.0 ! ! D32 D(6,1,14,16) 60.0 -DE/DX = 0.0 ! ! D33 D(6,1,14,17) 180.0 -DE/DX = 0.0 ! ! D34 D(10,1,14,15) 180.0 -DE/DX = 0.0 ! ! D35 D(10,1,14,16) -60.0 -DE/DX = 0.0 ! ! D36 D(10,1,14,17) 60.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.509410 3 1 0 0.000000 1.031473 1.862292 4 1 0 -0.893282 -0.515736 1.862292 5 1 0 0.893282 -0.515737 1.862292 6 6 0 0.000000 -1.423086 -0.503137 7 1 0 -0.893282 -1.927698 -0.134523 8 1 0 0.000000 -1.411961 -1.593246 9 1 0 0.893282 -1.927698 -0.134523 10 6 0 -1.232428 0.711543 -0.503137 11 1 0 -1.222794 1.737454 -0.134523 12 1 0 -1.222794 0.705981 -1.593246 13 1 0 -2.116076 0.190244 -0.134523 14 6 0 1.232428 0.711543 -0.503137 15 1 0 2.116076 0.190244 -0.134523 16 1 0 1.222794 0.705981 -1.593246 17 1 0 1.222794 1.737454 -0.134523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509410 0.000000 3 H 2.128865 1.090166 0.000000 4 H 2.128865 1.090166 1.786564 0.000000 5 H 2.128865 1.090166 1.786564 1.786564 0.000000 6 C 1.509410 2.464856 3.408828 2.686352 2.686352 7 H 2.128865 2.686352 3.679934 2.445589 3.028649 8 H 2.128865 3.408828 4.232153 3.679934 3.679934 9 H 2.128865 2.686352 3.679934 3.028649 2.445589 10 C 1.509410 2.464856 2.686352 2.686352 3.408828 11 H 2.128865 2.686352 2.445589 3.028649 3.679934 12 H 2.128865 3.408828 3.679934 3.679934 4.232153 13 H 2.128865 2.686352 3.028649 2.445589 3.679934 14 C 1.509410 2.464856 2.686352 3.408828 2.686352 15 H 2.128865 2.686352 3.028649 3.679934 2.445589 16 H 2.128865 3.408828 3.679934 4.232153 3.679934 17 H 2.128865 2.686352 2.445589 3.679934 3.028649 6 7 8 9 10 6 C 0.000000 7 H 1.090166 0.000000 8 H 1.090166 1.786564 0.000000 9 H 1.090166 1.786564 1.786564 0.000000 10 C 2.464856 2.686352 2.686352 3.408828 0.000000 11 H 3.408828 3.679934 3.679934 4.232153 1.090166 12 H 2.686352 3.028649 2.445589 3.679934 1.090166 13 H 2.686352 2.445589 3.028649 3.679934 1.090166 14 C 2.464856 3.408828 2.686352 2.686352 2.464856 15 H 2.686352 3.679934 3.028649 2.445589 3.408828 16 H 2.686352 3.679934 2.445589 3.028649 2.686352 17 H 3.408828 4.232153 3.679934 3.679934 2.686352 11 12 13 14 15 11 H 0.000000 12 H 1.786564 0.000000 13 H 1.786564 1.786564 0.000000 14 C 2.686352 2.686352 3.408828 0.000000 15 H 3.679934 3.679934 4.232153 1.090166 0.000000 16 H 3.028649 2.445589 3.679934 1.090166 1.786564 17 H 2.445589 3.028649 3.679934 1.090166 1.786564 16 17 16 H 0.000000 17 H 1.786564 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 7 0 0.000000 0.000000 0.000000 2 6 0 0.871458 0.871458 0.871458 3 1 0 1.496292 1.496292 0.233001 4 1 0 0.233001 1.496292 1.496292 5 1 0 1.496292 0.233001 1.496292 6 6 0 -0.871458 -0.871458 0.871458 7 1 0 -1.496292 -0.233001 1.496292 8 1 0 -1.496292 -1.496292 0.233001 9 1 0 -0.233001 -1.496292 1.496292 10 6 0 -0.871458 0.871458 -0.871458 11 1 0 -0.233001 1.496292 -1.496292 12 1 0 -1.496292 0.233001 -1.496292 13 1 0 -1.496292 1.496292 -0.233001 14 6 0 0.871458 -0.871458 -0.871458 15 1 0 1.496292 -1.496292 -0.233001 16 1 0 0.233001 -1.496292 -1.496292 17 1 0 1.496292 -0.233001 -1.496292 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6175911 4.6175911 4.6175911 ********************************************************************** 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 -- -1.19647 -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 -0.06861 -0.06663 -0.06663 -0.06663 Alpha virt. eigenvalues -- -0.02630 -0.02630 -0.02630 -0.01161 -0.01161 Alpha virt. eigenvalues -- -0.00426 -0.00426 -0.00426 0.03887 0.03887 Alpha virt. eigenvalues -- 0.03887 0.29166 0.29166 0.29166 0.29679 Alpha virt. eigenvalues -- 0.29679 0.37132 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 0.67967 Alpha virt. eigenvalues -- 0.73001 0.73116 0.73116 0.73116 0.73826 Alpha virt. eigenvalues -- 0.73826 0.77916 0.77916 0.77916 1.03588 Alpha virt. eigenvalues -- 1.03588 1.27499 1.27499 1.27499 1.30287 Alpha virt. eigenvalues -- 1.30287 1.30287 1.58820 1.61883 1.61883 Alpha virt. eigenvalues -- 1.61883 1.63907 1.63907 1.69280 1.69280 Alpha virt. eigenvalues -- 1.69280 1.82223 1.82223 1.82223 1.83658 Alpha virt. eigenvalues -- 1.86855 1.86855 1.86855 1.90600 1.91316 Alpha virt. eigenvalues -- 1.91316 1.91316 1.92360 1.92360 2.10497 Alpha virt. eigenvalues -- 2.10497 2.10497 2.21825 2.21825 2.21825 Alpha virt. eigenvalues -- 2.40727 2.40727 2.44141 2.44141 2.44141 Alpha virt. eigenvalues -- 2.47231 2.47836 2.47836 2.47836 2.66407 Alpha virt. eigenvalues -- 2.66407 2.66407 2.71268 2.71268 2.75276 Alpha virt. eigenvalues -- 2.75276 2.75276 2.95985 3.03763 3.03763 Alpha virt. eigenvalues -- 3.03763 3.20522 3.20522 3.20522 3.23327 Alpha virt. eigenvalues -- 3.23327 3.23327 3.32449 3.32449 3.96326 Alpha virt. eigenvalues -- 4.31132 4.33175 4.33175 4.33175 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.780554 0.240672 -0.028844 -0.028844 -0.028844 0.240672 2 C 0.240672 4.928674 0.390123 0.390123 0.390123 -0.045924 3 H -0.028844 0.390123 0.499900 -0.023034 -0.023034 0.003863 4 H -0.028844 0.390123 -0.023034 0.499900 -0.023034 -0.002991 5 H -0.028844 0.390123 -0.023034 -0.023034 0.499900 -0.002991 6 C 0.240672 -0.045924 0.003863 -0.002991 -0.002991 4.928674 7 H -0.028844 -0.002991 0.000010 0.003157 -0.000389 0.390123 8 H -0.028844 0.003863 -0.000192 0.000010 0.000010 0.390123 9 H -0.028844 -0.002991 0.000010 -0.000389 0.003157 0.390123 10 C 0.240672 -0.045924 -0.002991 -0.002991 0.003863 -0.045924 11 H -0.028844 -0.002991 0.003157 -0.000389 0.000010 0.003863 12 H -0.028844 0.003863 0.000010 0.000010 -0.000192 -0.002991 13 H -0.028844 -0.002991 -0.000389 0.003157 0.000010 -0.002991 14 C 0.240672 -0.045924 -0.002991 0.003863 -0.002991 -0.045924 15 H -0.028844 -0.002991 -0.000389 0.000010 0.003157 -0.002991 16 H -0.028844 0.003863 0.000010 -0.000192 0.000010 -0.002991 17 H -0.028844 -0.002991 0.003157 0.000010 -0.000389 0.003863 7 8 9 10 11 12 1 N -0.028844 -0.028844 -0.028844 0.240672 -0.028844 -0.028844 2 C -0.002991 0.003863 -0.002991 -0.045924 -0.002991 0.003863 3 H 0.000010 -0.000192 0.000010 -0.002991 0.003157 0.000010 4 H 0.003157 0.000010 -0.000389 -0.002991 -0.000389 0.000010 5 H -0.000389 0.000010 0.003157 0.003863 0.000010 -0.000192 6 C 0.390123 0.390123 0.390123 -0.045924 0.003863 -0.002991 7 H 0.499900 -0.023034 -0.023034 -0.002991 0.000010 -0.000389 8 H -0.023034 0.499900 -0.023034 -0.002991 0.000010 0.003157 9 H -0.023034 -0.023034 0.499900 0.003863 -0.000192 0.000010 10 C -0.002991 -0.002991 0.003863 4.928674 0.390123 0.390123 11 H 0.000010 0.000010 -0.000192 0.390123 0.499900 -0.023034 12 H -0.000389 0.003157 0.000010 0.390123 -0.023034 0.499900 13 H 0.003157 -0.000389 0.000010 0.390123 -0.023034 -0.023034 14 C 0.003863 -0.002991 -0.002991 -0.045924 -0.002991 -0.002991 15 H 0.000010 -0.000389 0.003157 0.003863 0.000010 0.000010 16 H 0.000010 0.003157 -0.000389 -0.002991 -0.000389 0.003157 17 H -0.000192 0.000010 0.000010 -0.002991 0.003157 -0.000389 13 14 15 16 17 1 N -0.028844 0.240672 -0.028844 -0.028844 -0.028844 2 C -0.002991 -0.045924 -0.002991 0.003863 -0.002991 3 H -0.000389 -0.002991 -0.000389 0.000010 0.003157 4 H 0.003157 0.003863 0.000010 -0.000192 0.000010 5 H 0.000010 -0.002991 0.003157 0.000010 -0.000389 6 C -0.002991 -0.045924 -0.002991 -0.002991 0.003863 7 H 0.003157 0.003863 0.000010 0.000010 -0.000192 8 H -0.000389 -0.002991 -0.000389 0.003157 0.000010 9 H 0.000010 -0.002991 0.003157 -0.000389 0.000010 10 C 0.390123 -0.045924 0.003863 -0.002991 -0.002991 11 H -0.023034 -0.002991 0.000010 -0.000389 0.003157 12 H -0.023034 -0.002991 0.000010 0.003157 -0.000389 13 H 0.499900 0.003863 -0.000192 0.000010 0.000010 14 C 0.003863 4.928674 0.390123 0.390123 0.390123 15 H -0.000192 0.390123 0.499900 -0.023034 -0.023034 16 H 0.000010 0.390123 -0.023034 0.499900 -0.023034 17 H 0.000010 0.390123 -0.023034 -0.023034 0.499900 Mulliken charges: 1 1 N -0.397121 2 C -0.195588 3 H 0.181623 4 H 0.181623 5 H 0.181623 6 C -0.195588 7 H 0.181623 8 H 0.181623 9 H 0.181623 10 C -0.195588 11 H 0.181623 12 H 0.181623 13 H 0.181623 14 C -0.195588 15 H 0.181623 16 H 0.181623 17 H 0.181623 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.397121 2 C 0.349280 6 C 0.349280 10 C 0.349280 14 C 0.349280 Electronic spatial extent (au): = 447.1067 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= -25.8383 YY= -25.8383 ZZ= -25.8383 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= 0.9840 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.0886 YYYY= -181.0886 ZZZZ= -181.0886 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.9830 XXZZ= -53.9830 YYZZ= -53.9830 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.130930508581D+02 E-N=-9.116466930756D+02 KE= 2.120121932559D+02 Symmetry A KE= 8.621765371457D+01 Symmetry B1 KE= 4.193151318043D+01 Symmetry B2 KE= 4.193151318043D+01 Symmetry B3 KE= 4.193151318043D+01 1\1\GINC-CX1-29-15-3\FOpt\RB3LYP\6-31G(d,p)\C4H12N1(1+)\SCAN-USER-1\17 -Nov-2014\0\\# opt=tight b3lyp/6-31g(d,p) geom=connectivity integral=g rid=ultrafine scf=conver=9\\[N(CH3)4]= Optimisationsymmetry\\1,1\N,0., 0.0000000002,0.0000000014\C,-0.0000000039,-0.0000000032,1.5094101456\H ,-0.0000000029,1.0314729878,1.8622920007\H,-0.8932818199,-0.5157364982 ,1.8622919949\H,0.8932818085,-0.5157365015,1.8622919995\C,-0.000000001 3,-1.4230855301,-0.5031367165\H,-0.8932818174,-1.9276978959,-0.1345229 728\H,0.0000000015,-1.4119613984,-1.5932460636\H,0.893281811,-1.927697 8992,-0.1345229682\C,-1.2324282194,0.7115427693,-0.5031367149\H,-1.222 79444,1.7374536956,-0.1345229654\H,-1.2227944381,0.7059807071,-1.59324 60619\H,-2.116076257,0.1902442096,-0.1345229712\C,1.2324282246,0.71154 27648,-0.5031367086\H,2.1160762584,0.1902442019,-0.1345229603\H,1.2227 944488,0.7059807027,-1.5932460557\H,1.222794447,1.7374536912,-0.134522 9591\\Version=ES64L-G09RevD.01\State=1-A1\HF=-214.1812842\RMSD=2.748e- 10\RMSF=2.968e-06\Dipole=0.,0.,0.\Quadrupole=0.,0.,0.,0.,0.,0.\PG=TD [ O(N1),4C3(C1),6SGD(H2)]\\@ Standing in the middle of the road is very dangerous; you get knocked down by the traffic from both sides. -- Margaret Thatcher Job cpu time: 0 days 0 hours 1 minutes 4.8 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 17 13:41:27 2014.