Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5480. 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 09-Feb-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\yz13712\Desktop\3rdyearlab\ionic liquid part 1\N(CH3)4 +_freq.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=tight freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 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=2,38=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=2,38=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; ------------- Molecule Name ------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0.8715 0.8715 0.8715 H 1.4963 0.2331 1.4963 H 1.4963 1.4963 0.2331 H 0.2331 1.4963 1.4963 C -0.8715 -0.8715 0.8715 H -1.4963 -0.2331 1.4963 H -1.4963 -1.4963 0.2331 H -0.2331 -1.4963 1.4963 C -0.8715 0.8715 -0.8715 H -0.2331 1.4963 -1.4963 H -1.4963 0.2331 -1.4963 H -1.4963 1.4963 -0.2331 C 0.8715 -0.8715 -0.8715 H 0.2331 -1.4963 -1.4963 H 1.4963 -0.2331 -1.4963 H 1.4963 -1.4963 -0.2331 N 0. 0. 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0901 estimate D2E/DX2 ! ! R2 R(1,3) 1.0901 estimate D2E/DX2 ! ! R3 R(1,4) 1.0901 estimate D2E/DX2 ! ! R4 R(1,17) 1.5095 estimate D2E/DX2 ! ! R5 R(5,6) 1.0901 estimate D2E/DX2 ! ! R6 R(5,7) 1.0901 estimate D2E/DX2 ! ! R7 R(5,8) 1.0901 estimate D2E/DX2 ! ! R8 R(5,17) 1.5095 estimate D2E/DX2 ! ! R9 R(9,10) 1.0901 estimate D2E/DX2 ! ! R10 R(9,11) 1.0901 estimate D2E/DX2 ! ! R11 R(9,12) 1.0901 estimate D2E/DX2 ! ! R12 R(9,17) 1.5095 estimate D2E/DX2 ! ! R13 R(13,14) 1.0901 estimate D2E/DX2 ! ! R14 R(13,15) 1.0901 estimate D2E/DX2 ! ! R15 R(13,16) 1.0901 estimate D2E/DX2 ! ! R16 R(13,17) 1.5095 estimate D2E/DX2 ! ! A1 A(2,1,3) 110.0485 estimate D2E/DX2 ! ! A2 A(2,1,4) 110.0485 estimate D2E/DX2 ! ! A3 A(2,1,17) 108.8876 estimate D2E/DX2 ! ! A4 A(3,1,4) 110.0485 estimate D2E/DX2 ! ! A5 A(3,1,17) 108.8876 estimate D2E/DX2 ! ! A6 A(4,1,17) 108.8876 estimate D2E/DX2 ! ! A7 A(6,5,7) 110.0485 estimate D2E/DX2 ! ! A8 A(6,5,8) 110.0485 estimate D2E/DX2 ! ! A9 A(6,5,17) 108.8876 estimate D2E/DX2 ! ! A10 A(7,5,8) 110.0485 estimate D2E/DX2 ! ! A11 A(7,5,17) 108.8876 estimate D2E/DX2 ! ! A12 A(8,5,17) 108.8876 estimate D2E/DX2 ! ! A13 A(10,9,11) 110.0485 estimate D2E/DX2 ! ! A14 A(10,9,12) 110.0485 estimate D2E/DX2 ! ! A15 A(10,9,17) 108.8876 estimate D2E/DX2 ! ! A16 A(11,9,12) 110.0485 estimate D2E/DX2 ! ! A17 A(11,9,17) 108.8876 estimate D2E/DX2 ! ! A18 A(12,9,17) 108.8876 estimate D2E/DX2 ! ! A19 A(14,13,15) 110.0485 estimate D2E/DX2 ! ! A20 A(14,13,16) 110.0485 estimate D2E/DX2 ! ! A21 A(14,13,17) 108.8876 estimate D2E/DX2 ! ! A22 A(15,13,16) 110.0485 estimate D2E/DX2 ! ! A23 A(15,13,17) 108.8876 estimate D2E/DX2 ! ! A24 A(16,13,17) 108.8876 estimate D2E/DX2 ! ! A25 A(1,17,5) 109.4712 estimate D2E/DX2 ! ! A26 A(1,17,9) 109.4712 estimate D2E/DX2 ! ! A27 A(1,17,13) 109.4712 estimate D2E/DX2 ! ! A28 A(5,17,9) 109.4712 estimate D2E/DX2 ! ! A29 A(5,17,13) 109.4712 estimate D2E/DX2 ! ! A30 A(9,17,13) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,17,5) 60.0 estimate D2E/DX2 ! ! D2 D(2,1,17,9) 180.0 estimate D2E/DX2 ! ! D3 D(2,1,17,13) -60.0 estimate D2E/DX2 ! ! D4 D(3,1,17,5) 180.0 estimate D2E/DX2 ! ! D5 D(3,1,17,9) -60.0 estimate D2E/DX2 ! ! D6 D(3,1,17,13) 60.0 estimate D2E/DX2 ! ! D7 D(4,1,17,5) -60.0 estimate D2E/DX2 ! ! D8 D(4,1,17,9) 60.0 estimate D2E/DX2 ! ! D9 D(4,1,17,13) 180.0 estimate D2E/DX2 ! ! D10 D(6,5,17,1) 60.0 estimate D2E/DX2 ! ! D11 D(6,5,17,9) -60.0 estimate D2E/DX2 ! ! D12 D(6,5,17,13) 180.0 estimate D2E/DX2 ! ! D13 D(7,5,17,1) 180.0 estimate D2E/DX2 ! ! D14 D(7,5,17,9) 60.0 estimate D2E/DX2 ! ! D15 D(7,5,17,13) -60.0 estimate D2E/DX2 ! ! D16 D(8,5,17,1) -60.0 estimate D2E/DX2 ! ! D17 D(8,5,17,9) 180.0 estimate D2E/DX2 ! ! D18 D(8,5,17,13) 60.0 estimate D2E/DX2 ! ! D19 D(10,9,17,1) 60.0 estimate D2E/DX2 ! ! D20 D(10,9,17,5) 180.0 estimate D2E/DX2 ! ! D21 D(10,9,17,13) -60.0 estimate D2E/DX2 ! ! D22 D(11,9,17,1) 180.0 estimate D2E/DX2 ! ! D23 D(11,9,17,5) -60.0 estimate D2E/DX2 ! ! D24 D(11,9,17,13) 60.0 estimate D2E/DX2 ! ! D25 D(12,9,17,1) -60.0 estimate D2E/DX2 ! ! D26 D(12,9,17,5) 60.0 estimate D2E/DX2 ! ! D27 D(12,9,17,13) 180.0 estimate D2E/DX2 ! ! D28 D(14,13,17,1) 180.0 estimate D2E/DX2 ! ! D29 D(14,13,17,5) 60.0 estimate D2E/DX2 ! ! D30 D(14,13,17,9) -60.0 estimate D2E/DX2 ! ! D31 D(15,13,17,1) -60.0 estimate D2E/DX2 ! ! D32 D(15,13,17,5) 180.0 estimate D2E/DX2 ! ! D33 D(15,13,17,9) 60.0 estimate D2E/DX2 ! ! D34 D(16,13,17,1) 60.0 estimate D2E/DX2 ! ! D35 D(16,13,17,5) -60.0 estimate D2E/DX2 ! ! D36 D(16,13,17,9) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 92 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.871500 0.871500 0.871500 2 1 0 1.496300 0.233100 1.496300 3 1 0 1.496300 1.496300 0.233100 4 1 0 0.233100 1.496300 1.496300 5 6 0 -0.871500 -0.871500 0.871500 6 1 0 -1.496300 -0.233100 1.496300 7 1 0 -1.496300 -1.496300 0.233100 8 1 0 -0.233100 -1.496300 1.496300 9 6 0 -0.871500 0.871500 -0.871500 10 1 0 -0.233100 1.496300 -1.496300 11 1 0 -1.496300 0.233100 -1.496300 12 1 0 -1.496300 1.496300 -0.233100 13 6 0 0.871500 -0.871500 -0.871500 14 1 0 0.233100 -1.496300 -1.496300 15 1 0 1.496300 -0.233100 -1.496300 16 1 0 1.496300 -1.496300 -0.233100 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090094 0.000000 3 H 1.090094 1.786435 0.000000 4 H 1.090094 1.786435 1.786435 0.000000 5 C 2.464974 2.686446 3.408887 2.686446 0.000000 6 H 2.686446 3.028696 3.679966 2.445741 1.090094 7 H 3.408887 3.679966 4.232176 3.679966 1.090094 8 H 2.686446 2.445741 3.679966 3.028696 1.090094 9 C 2.464974 3.408887 2.686446 2.686446 2.464974 10 H 2.686446 3.679966 2.445741 3.028696 3.408887 11 H 3.408887 4.232176 3.679966 3.679966 2.686446 12 H 2.686446 3.679966 3.028696 2.445741 2.686446 13 C 2.464974 2.686446 2.686446 3.408887 2.464974 14 H 3.408887 3.679966 3.679966 4.232176 2.686446 15 H 2.686446 3.028696 2.445741 3.679966 3.408887 16 H 2.686446 2.445741 3.028696 3.679966 2.686446 17 N 1.509482 2.128888 2.128888 2.128888 1.509482 6 7 8 9 10 6 H 0.000000 7 H 1.786435 0.000000 8 H 1.786435 1.786435 0.000000 9 C 2.686446 2.686446 3.408887 0.000000 10 H 3.679966 3.679966 4.232176 1.090094 0.000000 11 H 3.028696 2.445741 3.679966 1.090094 1.786435 12 H 2.445741 3.028696 3.679966 1.090094 1.786435 13 C 3.408887 2.686446 2.686446 2.464974 2.686446 14 H 3.679966 2.445741 3.028696 2.686446 3.028696 15 H 4.232176 3.679966 3.679966 2.686446 2.445741 16 H 3.679966 3.028696 2.445741 3.408887 3.679966 17 N 2.128888 2.128888 2.128888 1.509482 2.128888 11 12 13 14 15 11 H 0.000000 12 H 1.786435 0.000000 13 C 2.686446 3.408887 0.000000 14 H 2.445741 3.679966 1.090094 0.000000 15 H 3.028696 3.679966 1.090094 1.786435 0.000000 16 H 3.679966 4.232176 1.090094 1.786435 1.786435 17 N 2.128888 2.128888 1.509482 2.128888 2.128888 16 17 16 H 0.000000 17 N 2.128888 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 0.871500 0.871500 0.871500 2 1 0 1.496300 0.233100 1.496300 3 1 0 1.496300 1.496300 0.233100 4 1 0 0.233100 1.496300 1.496300 5 6 0 -0.871500 -0.871500 0.871500 6 1 0 -1.496300 -0.233100 1.496300 7 1 0 -1.496300 -1.496300 0.233100 8 1 0 -0.233100 -1.496300 1.496300 9 6 0 -0.871500 0.871500 -0.871500 10 1 0 -0.233100 1.496300 -1.496300 11 1 0 -1.496300 0.233100 -1.496300 12 1 0 -1.496300 1.496300 -0.233100 13 6 0 0.871500 -0.871500 -0.871500 14 1 0 0.233100 -1.496300 -1.496300 15 1 0 1.496300 -0.233100 -1.496300 16 1 0 1.496300 -1.496300 -0.233100 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6172648 4.6172648 4.6172648 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 213.0889615040 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-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) = -214.181284164 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 -- -14.64879 -10.41433 -10.41433 -10.41433 -10.41431 Alpha occ. eigenvalues -- -1.19642 -0.92556 -0.92556 -0.92556 -0.80747 Alpha occ. eigenvalues -- -0.69896 -0.69896 -0.69896 -0.62249 -0.62249 Alpha occ. eigenvalues -- -0.58037 -0.58037 -0.58037 -0.57934 -0.57934 Alpha occ. eigenvalues -- -0.57934 Alpha virt. eigenvalues -- -0.13302 -0.06863 -0.06661 -0.06661 -0.06661 Alpha virt. eigenvalues -- -0.02631 -0.02631 -0.02631 -0.01159 -0.01159 Alpha virt. eigenvalues -- -0.00426 -0.00426 -0.00426 0.03889 0.03889 Alpha virt. eigenvalues -- 0.03889 0.29163 0.29163 0.29163 0.29677 Alpha virt. eigenvalues -- 0.29677 0.37129 0.44843 0.44843 0.44843 Alpha virt. eigenvalues -- 0.54826 0.54826 0.54826 0.62480 0.62480 Alpha virt. eigenvalues -- 0.62480 0.67852 0.67852 0.67852 0.67971 Alpha virt. eigenvalues -- 0.73003 0.73120 0.73120 0.73120 0.73830 Alpha virt. eigenvalues -- 0.73830 0.77922 0.77922 0.77922 1.03590 Alpha virt. eigenvalues -- 1.03590 1.27495 1.27495 1.27495 1.30283 Alpha virt. eigenvalues -- 1.30283 1.30283 1.58816 1.61876 1.61876 Alpha virt. eigenvalues -- 1.61876 1.63906 1.63906 1.69275 1.69275 Alpha virt. eigenvalues -- 1.69275 1.82229 1.82229 1.82229 1.83661 Alpha virt. eigenvalues -- 1.86863 1.86863 1.86863 1.90597 1.91327 Alpha virt. eigenvalues -- 1.91327 1.91327 1.92367 1.92367 2.10503 Alpha virt. eigenvalues -- 2.10503 2.10503 2.21828 2.21828 2.21828 Alpha virt. eigenvalues -- 2.40731 2.40731 2.44145 2.44145 2.44145 Alpha virt. eigenvalues -- 2.47240 2.47846 2.47846 2.47846 2.66422 Alpha virt. eigenvalues -- 2.66422 2.66422 2.71276 2.71276 2.75284 Alpha virt. eigenvalues -- 2.75284 2.75284 2.96004 3.03780 3.03780 Alpha virt. eigenvalues -- 3.03780 3.20536 3.20536 3.20536 3.23340 Alpha virt. eigenvalues -- 3.23340 3.23340 3.32460 3.32460 3.96315 Alpha virt. eigenvalues -- 4.31128 4.33175 4.33175 4.33175 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928593 0.390133 0.390133 0.390133 -0.045911 -0.002989 2 H 0.390133 0.499888 -0.023038 -0.023038 -0.002989 -0.000389 3 H 0.390133 -0.023038 0.499888 -0.023038 0.003862 0.000010 4 H 0.390133 -0.023038 -0.023038 0.499888 -0.002989 0.003156 5 C -0.045911 -0.002989 0.003862 -0.002989 4.928593 0.390133 6 H -0.002989 -0.000389 0.000010 0.003156 0.390133 0.499888 7 H 0.003862 0.000010 -0.000192 0.000010 0.390133 -0.023038 8 H -0.002989 0.003156 0.000010 -0.000389 0.390133 -0.023038 9 C -0.045911 0.003862 -0.002989 -0.002989 -0.045911 -0.002989 10 H -0.002989 0.000010 0.003156 -0.000389 0.003862 0.000010 11 H 0.003862 -0.000192 0.000010 0.000010 -0.002989 -0.000389 12 H -0.002989 0.000010 -0.000389 0.003156 -0.002989 0.003156 13 C -0.045911 -0.002989 -0.002989 0.003862 -0.045911 0.003862 14 H 0.003862 0.000010 0.000010 -0.000192 -0.002989 0.000010 15 H -0.002989 -0.000389 0.003156 0.000010 0.003862 -0.000192 16 H -0.002989 0.003156 -0.000389 0.000010 -0.002989 0.000010 17 N 0.240673 -0.028839 -0.028839 -0.028839 0.240673 -0.028839 7 8 9 10 11 12 1 C 0.003862 -0.002989 -0.045911 -0.002989 0.003862 -0.002989 2 H 0.000010 0.003156 0.003862 0.000010 -0.000192 0.000010 3 H -0.000192 0.000010 -0.002989 0.003156 0.000010 -0.000389 4 H 0.000010 -0.000389 -0.002989 -0.000389 0.000010 0.003156 5 C 0.390133 0.390133 -0.045911 0.003862 -0.002989 -0.002989 6 H -0.023038 -0.023038 -0.002989 0.000010 -0.000389 0.003156 7 H 0.499888 -0.023038 -0.002989 0.000010 0.003156 -0.000389 8 H -0.023038 0.499888 0.003862 -0.000192 0.000010 0.000010 9 C -0.002989 0.003862 4.928593 0.390133 0.390133 0.390133 10 H 0.000010 -0.000192 0.390133 0.499888 -0.023038 -0.023038 11 H 0.003156 0.000010 0.390133 -0.023038 0.499888 -0.023038 12 H -0.000389 0.000010 0.390133 -0.023038 -0.023038 0.499888 13 C -0.002989 -0.002989 -0.045911 -0.002989 -0.002989 0.003862 14 H 0.003156 -0.000389 -0.002989 -0.000389 0.003156 0.000010 15 H 0.000010 0.000010 -0.002989 0.003156 -0.000389 0.000010 16 H -0.000389 0.003156 0.003862 0.000010 0.000010 -0.000192 17 N -0.028839 -0.028839 0.240673 -0.028839 -0.028839 -0.028839 13 14 15 16 17 1 C -0.045911 0.003862 -0.002989 -0.002989 0.240673 2 H -0.002989 0.000010 -0.000389 0.003156 -0.028839 3 H -0.002989 0.000010 0.003156 -0.000389 -0.028839 4 H 0.003862 -0.000192 0.000010 0.000010 -0.028839 5 C -0.045911 -0.002989 0.003862 -0.002989 0.240673 6 H 0.003862 0.000010 -0.000192 0.000010 -0.028839 7 H -0.002989 0.003156 0.000010 -0.000389 -0.028839 8 H -0.002989 -0.000389 0.000010 0.003156 -0.028839 9 C -0.045911 -0.002989 -0.002989 0.003862 0.240673 10 H -0.002989 -0.000389 0.003156 0.000010 -0.028839 11 H -0.002989 0.003156 -0.000389 0.000010 -0.028839 12 H 0.003862 0.000010 0.000010 -0.000192 -0.028839 13 C 4.928593 0.390133 0.390133 0.390133 0.240673 14 H 0.390133 0.499888 -0.023038 -0.023038 -0.028839 15 H 0.390133 -0.023038 0.499888 -0.023038 -0.028839 16 H 0.390133 -0.023038 -0.023038 0.499888 -0.028839 17 N 0.240673 -0.028839 -0.028839 -0.028839 6.780571 Mulliken charges: 1 1 C -0.195583 2 H 0.181627 3 H 0.181627 4 H 0.181627 5 C -0.195583 6 H 0.181627 7 H 0.181627 8 H 0.181627 9 C -0.195583 10 H 0.181627 11 H 0.181627 12 H 0.181627 13 C -0.195583 14 H 0.181627 15 H 0.181627 16 H 0.181627 17 N -0.397191 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349298 5 C 0.349298 9 C 0.349298 13 C 0.349298 17 N -0.397191 Electronic spatial extent (au): = 447.1271 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= -25.8373 YY= -25.8373 ZZ= -25.8373 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.9863 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.0910 YYYY= -181.0910 ZZZZ= -181.0910 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.9835 XXZZ= -53.9835 YYZZ= -53.9835 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.130889615040D+02 E-N=-9.116391856348D+02 KE= 2.120128367294D+02 Symmetry A KE= 8.621790799038D+01 Symmetry B1 KE= 4.193164291302D+01 Symmetry B2 KE= 4.193164291302D+01 Symmetry B3 KE= 4.193164291302D+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 -0.000035242 -0.000035242 -0.000035242 2 1 0.000024650 -0.000032872 0.000024650 3 1 0.000024650 0.000024650 -0.000032872 4 1 -0.000032872 0.000024650 0.000024650 5 6 0.000035242 0.000035242 -0.000035242 6 1 -0.000024650 0.000032872 0.000024650 7 1 -0.000024650 -0.000024650 -0.000032872 8 1 0.000032872 -0.000024650 0.000024650 9 6 0.000035242 -0.000035242 0.000035242 10 1 0.000032872 0.000024650 -0.000024650 11 1 -0.000024650 -0.000032872 -0.000024650 12 1 -0.000024650 0.000024650 0.000032872 13 6 -0.000035242 0.000035242 0.000035242 14 1 -0.000032872 -0.000024650 -0.000024650 15 1 0.000024650 0.000032872 -0.000024650 16 1 0.000024650 -0.000024650 0.000032872 17 7 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035242 RMS 0.000028852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047508 RMS 0.000019860 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 0.31403 Eigenvalues --- 0.31403 0.31403 0.31403 0.34802 0.34802 Eigenvalues --- 0.34802 0.34802 0.34802 0.34802 0.34802 Eigenvalues --- 0.34802 0.34802 0.34802 0.34802 0.34802 RFO step: Lambda=-9.76620001D-08 EMin= 2.43539643D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00008340 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.86D-08 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05998 0.00005 0.00000 0.00014 0.00014 2.06012 R2 2.05998 0.00005 0.00000 0.00014 0.00014 2.06012 R3 2.05998 0.00005 0.00000 0.00014 0.00014 2.06012 R4 2.85251 -0.00003 0.00000 -0.00010 -0.00010 2.85240 R5 2.05998 0.00005 0.00000 0.00014 0.00014 2.06012 R6 2.05998 0.00005 0.00000 0.00014 0.00014 2.06012 R7 2.05998 0.00005 0.00000 0.00014 0.00014 2.06012 R8 2.85251 -0.00003 0.00000 -0.00010 -0.00010 2.85240 R9 2.05998 0.00005 0.00000 0.00014 0.00014 2.06012 R10 2.05998 0.00005 0.00000 0.00014 0.00014 2.06012 R11 2.05998 0.00005 0.00000 0.00014 0.00014 2.06012 R12 2.85251 -0.00003 0.00000 -0.00010 -0.00010 2.85240 R13 2.05998 0.00005 0.00000 0.00014 0.00014 2.06012 R14 2.05998 0.00005 0.00000 0.00014 0.00014 2.06012 R15 2.05998 0.00005 0.00000 0.00014 0.00014 2.06012 R16 2.85251 -0.00003 0.00000 -0.00010 -0.00010 2.85240 A1 1.92071 0.00001 0.00000 0.00004 0.00004 1.92075 A2 1.92071 0.00001 0.00000 0.00004 0.00004 1.92075 A3 1.90045 -0.00001 0.00000 -0.00004 -0.00004 1.90041 A4 1.92071 0.00001 0.00000 0.00004 0.00004 1.92075 A5 1.90045 -0.00001 0.00000 -0.00004 -0.00004 1.90041 A6 1.90045 -0.00001 0.00000 -0.00004 -0.00004 1.90041 A7 1.92071 0.00001 0.00000 0.00004 0.00004 1.92075 A8 1.92071 0.00001 0.00000 0.00004 0.00004 1.92075 A9 1.90045 -0.00001 0.00000 -0.00004 -0.00004 1.90041 A10 1.92071 0.00001 0.00000 0.00004 0.00004 1.92075 A11 1.90045 -0.00001 0.00000 -0.00004 -0.00004 1.90041 A12 1.90045 -0.00001 0.00000 -0.00004 -0.00004 1.90041 A13 1.92071 0.00001 0.00000 0.00004 0.00004 1.92075 A14 1.92071 0.00001 0.00000 0.00004 0.00004 1.92075 A15 1.90045 -0.00001 0.00000 -0.00004 -0.00004 1.90041 A16 1.92071 0.00001 0.00000 0.00004 0.00004 1.92075 A17 1.90045 -0.00001 0.00000 -0.00004 -0.00004 1.90041 A18 1.90045 -0.00001 0.00000 -0.00004 -0.00004 1.90041 A19 1.92071 0.00001 0.00000 0.00004 0.00004 1.92075 A20 1.92071 0.00001 0.00000 0.00004 0.00004 1.92075 A21 1.90045 -0.00001 0.00000 -0.00004 -0.00004 1.90041 A22 1.92071 0.00001 0.00000 0.00004 0.00004 1.92075 A23 1.90045 -0.00001 0.00000 -0.00004 -0.00004 1.90041 A24 1.90045 -0.00001 0.00000 -0.00004 -0.00004 1.90041 A25 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A26 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A27 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A28 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A29 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D6 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D7 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D8 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D11 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D12 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D15 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D16 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D19 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D22 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D24 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D25 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D26 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D29 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D30 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D31 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D32 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D34 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D35 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000048 0.000015 NO RMS Force 0.000020 0.000010 NO Maximum Displacement 0.000208 0.000060 NO RMS Displacement 0.000083 0.000040 NO Predicted change in Energy=-4.883100D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.871468 0.871468 0.871468 2 1 0 1.496291 0.232990 1.496291 3 1 0 1.496291 1.496291 0.232990 4 1 0 0.232990 1.496291 1.496291 5 6 0 -0.871468 -0.871468 0.871468 6 1 0 -1.496291 -0.232990 1.496291 7 1 0 -1.496291 -1.496291 0.232990 8 1 0 -0.232990 -1.496291 1.496291 9 6 0 -0.871468 0.871468 -0.871468 10 1 0 -0.232990 1.496291 -1.496291 11 1 0 -1.496291 0.232990 -1.496291 12 1 0 -1.496291 1.496291 -0.232990 13 6 0 0.871468 -0.871468 -0.871468 14 1 0 0.232990 -1.496291 -1.496291 15 1 0 1.496291 -0.232990 -1.496291 16 1 0 1.496291 -1.496291 -0.232990 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090166 0.000000 3 H 1.090166 1.786578 0.000000 4 H 1.090166 1.786578 1.786578 0.000000 5 C 2.464885 2.686357 3.408845 2.686357 0.000000 6 H 2.686357 3.028644 3.679931 2.445573 1.090166 7 H 3.408845 3.679931 4.232151 3.679931 1.090166 8 H 2.686357 2.445573 3.679931 3.028644 1.090166 9 C 2.464885 3.408845 2.686357 2.686357 2.464885 10 H 2.686357 3.679931 2.445573 3.028644 3.408845 11 H 3.408845 4.232151 3.679931 3.679931 2.686357 12 H 2.686357 3.679931 3.028644 2.445573 2.686357 13 C 2.464885 2.686357 2.686357 3.408845 2.464885 14 H 3.408845 3.679931 3.679931 4.232151 2.686357 15 H 2.686357 3.028644 2.445573 3.679931 3.408845 16 H 2.686357 2.445573 3.028644 3.679931 2.686357 17 N 1.509427 2.128863 2.128863 2.128863 1.509427 6 7 8 9 10 6 H 0.000000 7 H 1.786578 0.000000 8 H 1.786578 1.786578 0.000000 9 C 2.686357 2.686357 3.408845 0.000000 10 H 3.679931 3.679931 4.232151 1.090166 0.000000 11 H 3.028644 2.445573 3.679931 1.090166 1.786578 12 H 2.445573 3.028644 3.679931 1.090166 1.786578 13 C 3.408845 2.686357 2.686357 2.464885 2.686357 14 H 3.679931 2.445573 3.028644 2.686357 3.028644 15 H 4.232151 3.679931 3.679931 2.686357 2.445573 16 H 3.679931 3.028644 2.445573 3.408845 3.679931 17 N 2.128863 2.128863 2.128863 1.509427 2.128863 11 12 13 14 15 11 H 0.000000 12 H 1.786578 0.000000 13 C 2.686357 3.408845 0.000000 14 H 2.445573 3.679931 1.090166 0.000000 15 H 3.028644 3.679931 1.090166 1.786578 0.000000 16 H 3.679931 4.232151 1.090166 1.786578 1.786578 17 N 2.128863 2.128863 1.509427 2.128863 2.128863 16 17 16 H 0.000000 17 N 2.128863 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 0.871468 0.871468 0.871468 2 1 0 1.496291 0.232990 1.496291 3 1 0 1.496291 1.496291 0.232990 4 1 0 0.232990 1.496291 1.496291 5 6 0 -0.871468 -0.871468 0.871468 6 1 0 -1.496291 -0.232990 1.496291 7 1 0 -1.496291 -1.496291 0.232990 8 1 0 -0.232990 -1.496291 1.496291 9 6 0 -0.871468 0.871468 -0.871468 10 1 0 -0.232990 1.496291 -1.496291 11 1 0 -1.496291 0.232990 -1.496291 12 1 0 -1.496291 1.496291 -0.232990 13 6 0 0.871468 -0.871468 -0.871468 14 1 0 0.232990 -1.496291 -1.496291 15 1 0 1.496291 -0.232990 -1.496291 16 1 0 1.496291 -1.496291 -0.232990 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6175240 4.6175240 4.6175240 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 213.0917544423 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: "\\icnas3.cc.ic.ac.uk\yz13712\Desktop\3rdyearlab\ionic liquid part 1\N(CH3)4+_freq.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) = -214.181284209 A.U. after 6 cycles NFock= 6 Conv=0.98D-09 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002484 -0.000002484 -0.000002484 2 1 0.000000603 0.000003831 0.000000603 3 1 0.000000603 0.000000603 0.000003831 4 1 0.000003831 0.000000603 0.000000603 5 6 0.000002484 0.000002484 -0.000002484 6 1 -0.000000603 -0.000003831 0.000000603 7 1 -0.000000603 -0.000000603 0.000003831 8 1 -0.000003831 -0.000000603 0.000000603 9 6 0.000002484 -0.000002484 0.000002484 10 1 -0.000003831 0.000000603 -0.000000603 11 1 -0.000000603 0.000003831 -0.000000603 12 1 -0.000000603 0.000000603 -0.000003831 13 6 -0.000002484 0.000002484 0.000002484 14 1 0.000003831 -0.000000603 -0.000000603 15 1 0.000000603 -0.000003831 -0.000000603 16 1 0.000000603 -0.000000603 -0.000003831 17 7 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003831 RMS 0.000002253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004420 RMS 0.000002330 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= -4.48D-08 DEPred=-4.88D-08 R= 9.18D-01 Trust test= 9.18D-01 RLast= 5.53D-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 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16827 0.31403 Eigenvalues --- 0.31403 0.31403 0.31906 0.34802 0.34802 Eigenvalues --- 0.34802 0.34802 0.34802 0.34802 0.34802 Eigenvalues --- 0.34802 0.34802 0.34802 0.34802 0.35248 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-9.60536559D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.92402 0.07598 Iteration 1 RMS(Cart)= 0.00002105 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.13D-08 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06012 0.00000 -0.00001 0.00001 0.00000 2.06011 R2 2.06012 0.00000 -0.00001 0.00001 0.00000 2.06011 R3 2.06012 0.00000 -0.00001 0.00001 0.00000 2.06011 R4 2.85240 0.00000 0.00001 0.00000 0.00001 2.85242 R5 2.06012 0.00000 -0.00001 0.00001 0.00000 2.06011 R6 2.06012 0.00000 -0.00001 0.00001 0.00000 2.06011 R7 2.06012 0.00000 -0.00001 0.00001 0.00000 2.06011 R8 2.85240 0.00000 0.00001 0.00000 0.00001 2.85242 R9 2.06012 0.00000 -0.00001 0.00001 0.00000 2.06011 R10 2.06012 0.00000 -0.00001 0.00001 0.00000 2.06011 R11 2.06012 0.00000 -0.00001 0.00001 0.00000 2.06011 R12 2.85240 0.00000 0.00001 0.00000 0.00001 2.85242 R13 2.06012 0.00000 -0.00001 0.00001 0.00000 2.06011 R14 2.06012 0.00000 -0.00001 0.00001 0.00000 2.06011 R15 2.06012 0.00000 -0.00001 0.00001 0.00000 2.06011 R16 2.85240 0.00000 0.00001 0.00000 0.00001 2.85242 A1 1.92075 0.00000 0.00000 -0.00002 -0.00002 1.92073 A2 1.92075 0.00000 0.00000 -0.00002 -0.00002 1.92073 A3 1.90041 0.00000 0.00000 0.00002 0.00002 1.90043 A4 1.92075 0.00000 0.00000 -0.00002 -0.00002 1.92073 A5 1.90041 0.00000 0.00000 0.00002 0.00002 1.90043 A6 1.90041 0.00000 0.00000 0.00002 0.00002 1.90043 A7 1.92075 0.00000 0.00000 -0.00002 -0.00002 1.92073 A8 1.92075 0.00000 0.00000 -0.00002 -0.00002 1.92073 A9 1.90041 0.00000 0.00000 0.00002 0.00002 1.90043 A10 1.92075 0.00000 0.00000 -0.00002 -0.00002 1.92073 A11 1.90041 0.00000 0.00000 0.00002 0.00002 1.90043 A12 1.90041 0.00000 0.00000 0.00002 0.00002 1.90043 A13 1.92075 0.00000 0.00000 -0.00002 -0.00002 1.92073 A14 1.92075 0.00000 0.00000 -0.00002 -0.00002 1.92073 A15 1.90041 0.00000 0.00000 0.00002 0.00002 1.90043 A16 1.92075 0.00000 0.00000 -0.00002 -0.00002 1.92073 A17 1.90041 0.00000 0.00000 0.00002 0.00002 1.90043 A18 1.90041 0.00000 0.00000 0.00002 0.00002 1.90043 A19 1.92075 0.00000 0.00000 -0.00002 -0.00002 1.92073 A20 1.92075 0.00000 0.00000 -0.00002 -0.00002 1.92073 A21 1.90041 0.00000 0.00000 0.00002 0.00002 1.90043 A22 1.92075 0.00000 0.00000 -0.00002 -0.00002 1.92073 A23 1.90041 0.00000 0.00000 0.00002 0.00002 1.90043 A24 1.90041 0.00000 0.00000 0.00002 0.00002 1.90043 A25 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A26 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A27 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A28 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A29 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D6 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D7 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D8 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D11 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D15 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D16 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D17 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D18 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D19 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D24 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D25 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D26 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D30 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D31 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D34 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D35 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D36 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.000004 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000043 0.000060 YES RMS Displacement 0.000021 0.000040 YES Predicted change in Energy=-1.067192D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0902 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0902 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0902 -DE/DX = 0.0 ! ! R4 R(1,17) 1.5094 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0902 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0902 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0902 -DE/DX = 0.0 ! ! R8 R(5,17) 1.5094 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0902 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0902 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0902 -DE/DX = 0.0 ! ! R12 R(9,17) 1.5094 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0902 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0902 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0902 -DE/DX = 0.0 ! ! R16 R(13,17) 1.5094 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.0508 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.0508 -DE/DX = 0.0 ! ! A3 A(2,1,17) 108.8852 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.0508 -DE/DX = 0.0 ! ! A5 A(3,1,17) 108.8852 -DE/DX = 0.0 ! ! A6 A(4,1,17) 108.8852 -DE/DX = 0.0 ! ! A7 A(6,5,7) 110.0508 -DE/DX = 0.0 ! ! A8 A(6,5,8) 110.0508 -DE/DX = 0.0 ! ! A9 A(6,5,17) 108.8852 -DE/DX = 0.0 ! ! A10 A(7,5,8) 110.0508 -DE/DX = 0.0 ! ! A11 A(7,5,17) 108.8852 -DE/DX = 0.0 ! ! A12 A(8,5,17) 108.8852 -DE/DX = 0.0 ! ! A13 A(10,9,11) 110.0508 -DE/DX = 0.0 ! ! A14 A(10,9,12) 110.0508 -DE/DX = 0.0 ! ! A15 A(10,9,17) 108.8852 -DE/DX = 0.0 ! ! A16 A(11,9,12) 110.0508 -DE/DX = 0.0 ! ! A17 A(11,9,17) 108.8852 -DE/DX = 0.0 ! ! A18 A(12,9,17) 108.8852 -DE/DX = 0.0 ! ! A19 A(14,13,15) 110.0508 -DE/DX = 0.0 ! ! A20 A(14,13,16) 110.0508 -DE/DX = 0.0 ! ! A21 A(14,13,17) 108.8852 -DE/DX = 0.0 ! ! A22 A(15,13,16) 110.0508 -DE/DX = 0.0 ! ! A23 A(15,13,17) 108.8852 -DE/DX = 0.0 ! ! A24 A(16,13,17) 108.8852 -DE/DX = 0.0 ! ! A25 A(1,17,5) 109.4712 -DE/DX = 0.0 ! ! A26 A(1,17,9) 109.4712 -DE/DX = 0.0 ! ! A27 A(1,17,13) 109.4712 -DE/DX = 0.0 ! ! A28 A(5,17,9) 109.4712 -DE/DX = 0.0 ! ! A29 A(5,17,13) 109.4712 -DE/DX = 0.0 ! ! A30 A(9,17,13) 109.4712 -DE/DX = 0.0 ! ! D1 D(2,1,17,5) 60.0 -DE/DX = 0.0 ! ! D2 D(2,1,17,9) 180.0 -DE/DX = 0.0 ! ! D3 D(2,1,17,13) -60.0 -DE/DX = 0.0 ! ! D4 D(3,1,17,5) 180.0 -DE/DX = 0.0 ! ! D5 D(3,1,17,9) -60.0 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) 60.0 -DE/DX = 0.0 ! ! D7 D(4,1,17,5) -60.0 -DE/DX = 0.0 ! ! D8 D(4,1,17,9) 60.0 -DE/DX = 0.0 ! ! D9 D(4,1,17,13) 180.0 -DE/DX = 0.0 ! ! D10 D(6,5,17,1) 60.0 -DE/DX = 0.0 ! ! D11 D(6,5,17,9) -60.0 -DE/DX = 0.0 ! ! D12 D(6,5,17,13) 180.0 -DE/DX = 0.0 ! ! D13 D(7,5,17,1) 180.0 -DE/DX = 0.0 ! ! D14 D(7,5,17,9) 60.0 -DE/DX = 0.0 ! ! D15 D(7,5,17,13) -60.0 -DE/DX = 0.0 ! ! D16 D(8,5,17,1) -60.0 -DE/DX = 0.0 ! ! D17 D(8,5,17,9) -180.0 -DE/DX = 0.0 ! ! D18 D(8,5,17,13) 60.0 -DE/DX = 0.0 ! ! D19 D(10,9,17,1) 60.0 -DE/DX = 0.0 ! ! D20 D(10,9,17,5) 180.0 -DE/DX = 0.0 ! ! D21 D(10,9,17,13) -60.0 -DE/DX = 0.0 ! ! D22 D(11,9,17,1) 180.0 -DE/DX = 0.0 ! ! D23 D(11,9,17,5) -60.0 -DE/DX = 0.0 ! ! D24 D(11,9,17,13) 60.0 -DE/DX = 0.0 ! ! D25 D(12,9,17,1) -60.0 -DE/DX = 0.0 ! ! D26 D(12,9,17,5) 60.0 -DE/DX = 0.0 ! ! D27 D(12,9,17,13) 180.0 -DE/DX = 0.0 ! ! D28 D(14,13,17,1) 180.0 -DE/DX = 0.0 ! ! D29 D(14,13,17,5) 60.0 -DE/DX = 0.0 ! ! D30 D(14,13,17,9) -60.0 -DE/DX = 0.0 ! ! D31 D(15,13,17,1) -60.0 -DE/DX = 0.0 ! ! D32 D(15,13,17,5) 180.0 -DE/DX = 0.0 ! ! D33 D(15,13,17,9) 60.0 -DE/DX = 0.0 ! ! D34 D(16,13,17,1) 60.0 -DE/DX = 0.0 ! ! D35 D(16,13,17,5) -60.0 -DE/DX = 0.0 ! ! D36 D(16,13,17,9) -180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.871468 0.871468 0.871468 2 1 0 1.496291 0.232990 1.496291 3 1 0 1.496291 1.496291 0.232990 4 1 0 0.232990 1.496291 1.496291 5 6 0 -0.871468 -0.871468 0.871468 6 1 0 -1.496291 -0.232990 1.496291 7 1 0 -1.496291 -1.496291 0.232990 8 1 0 -0.232990 -1.496291 1.496291 9 6 0 -0.871468 0.871468 -0.871468 10 1 0 -0.232990 1.496291 -1.496291 11 1 0 -1.496291 0.232990 -1.496291 12 1 0 -1.496291 1.496291 -0.232990 13 6 0 0.871468 -0.871468 -0.871468 14 1 0 0.232990 -1.496291 -1.496291 15 1 0 1.496291 -0.232990 -1.496291 16 1 0 1.496291 -1.496291 -0.232990 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090166 0.000000 3 H 1.090166 1.786578 0.000000 4 H 1.090166 1.786578 1.786578 0.000000 5 C 2.464885 2.686357 3.408845 2.686357 0.000000 6 H 2.686357 3.028644 3.679931 2.445573 1.090166 7 H 3.408845 3.679931 4.232151 3.679931 1.090166 8 H 2.686357 2.445573 3.679931 3.028644 1.090166 9 C 2.464885 3.408845 2.686357 2.686357 2.464885 10 H 2.686357 3.679931 2.445573 3.028644 3.408845 11 H 3.408845 4.232151 3.679931 3.679931 2.686357 12 H 2.686357 3.679931 3.028644 2.445573 2.686357 13 C 2.464885 2.686357 2.686357 3.408845 2.464885 14 H 3.408845 3.679931 3.679931 4.232151 2.686357 15 H 2.686357 3.028644 2.445573 3.679931 3.408845 16 H 2.686357 2.445573 3.028644 3.679931 2.686357 17 N 1.509427 2.128863 2.128863 2.128863 1.509427 6 7 8 9 10 6 H 0.000000 7 H 1.786578 0.000000 8 H 1.786578 1.786578 0.000000 9 C 2.686357 2.686357 3.408845 0.000000 10 H 3.679931 3.679931 4.232151 1.090166 0.000000 11 H 3.028644 2.445573 3.679931 1.090166 1.786578 12 H 2.445573 3.028644 3.679931 1.090166 1.786578 13 C 3.408845 2.686357 2.686357 2.464885 2.686357 14 H 3.679931 2.445573 3.028644 2.686357 3.028644 15 H 4.232151 3.679931 3.679931 2.686357 2.445573 16 H 3.679931 3.028644 2.445573 3.408845 3.679931 17 N 2.128863 2.128863 2.128863 1.509427 2.128863 11 12 13 14 15 11 H 0.000000 12 H 1.786578 0.000000 13 C 2.686357 3.408845 0.000000 14 H 2.445573 3.679931 1.090166 0.000000 15 H 3.028644 3.679931 1.090166 1.786578 0.000000 16 H 3.679931 4.232151 1.090166 1.786578 1.786578 17 N 2.128863 2.128863 1.509427 2.128863 2.128863 16 17 16 H 0.000000 17 N 2.128863 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 0.871468 0.871468 0.871468 2 1 0 1.496291 0.232990 1.496291 3 1 0 1.496291 1.496291 0.232990 4 1 0 0.232990 1.496291 1.496291 5 6 0 -0.871468 -0.871468 0.871468 6 1 0 -1.496291 -0.232990 1.496291 7 1 0 -1.496291 -1.496291 0.232990 8 1 0 -0.232990 -1.496291 1.496291 9 6 0 -0.871468 0.871468 -0.871468 10 1 0 -0.232990 1.496291 -1.496291 11 1 0 -1.496291 0.232990 -1.496291 12 1 0 -1.496291 1.496291 -0.232990 13 6 0 0.871468 -0.871468 -0.871468 14 1 0 0.232990 -1.496291 -1.496291 15 1 0 1.496291 -0.232990 -1.496291 16 1 0 1.496291 -1.496291 -0.232990 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6175240 4.6175240 4.6175240 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (A1) (T2) (T2) (T2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.64879 -10.41435 -10.41435 -10.41435 -10.41433 Alpha occ. eigenvalues -- -1.19645 -0.92556 -0.92556 -0.92556 -0.80745 Alpha occ. eigenvalues -- -0.69896 -0.69896 -0.69896 -0.62248 -0.62248 Alpha occ. eigenvalues -- -0.58035 -0.58035 -0.58035 -0.57934 -0.57934 Alpha occ. eigenvalues -- -0.57934 Alpha virt. eigenvalues -- -0.13303 -0.06862 -0.06663 -0.06663 -0.06663 Alpha virt. eigenvalues -- -0.02631 -0.02631 -0.02631 -0.01161 -0.01161 Alpha virt. eigenvalues -- -0.00427 -0.00427 -0.00427 0.03887 0.03887 Alpha virt. eigenvalues -- 0.03887 0.29166 0.29166 0.29166 0.29679 Alpha virt. eigenvalues -- 0.29679 0.37131 0.44840 0.44840 0.44840 Alpha virt. eigenvalues -- 0.54825 0.54825 0.54825 0.62477 0.62477 Alpha virt. eigenvalues -- 0.62477 0.67852 0.67852 0.67852 0.67966 Alpha virt. eigenvalues -- 0.73001 0.73116 0.73116 0.73116 0.73826 Alpha virt. eigenvalues -- 0.73826 0.77916 0.77916 0.77916 1.03588 Alpha virt. eigenvalues -- 1.03588 1.27499 1.27499 1.27499 1.30287 Alpha virt. eigenvalues -- 1.30287 1.30287 1.58819 1.61882 1.61882 Alpha virt. eigenvalues -- 1.61882 1.63908 1.63908 1.69280 1.69280 Alpha virt. eigenvalues -- 1.69280 1.82223 1.82223 1.82223 1.83657 Alpha virt. eigenvalues -- 1.86854 1.86854 1.86854 1.90600 1.91315 Alpha virt. eigenvalues -- 1.91315 1.91315 1.92358 1.92358 2.10497 Alpha virt. eigenvalues -- 2.10497 2.10497 2.21826 2.21826 2.21826 Alpha virt. eigenvalues -- 2.40728 2.40728 2.44140 2.44140 2.44140 Alpha virt. eigenvalues -- 2.47227 2.47834 2.47834 2.47834 2.66406 Alpha virt. eigenvalues -- 2.66406 2.66406 2.71267 2.71267 2.75274 Alpha virt. eigenvalues -- 2.75274 2.75274 2.95986 3.03763 3.03763 Alpha virt. eigenvalues -- 3.03763 3.20521 3.20521 3.20521 3.23327 Alpha virt. eigenvalues -- 3.23327 3.23327 3.32446 3.32446 3.96323 Alpha virt. eigenvalues -- 4.31131 4.33174 4.33174 4.33174 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928665 0.390123 0.390123 0.390123 -0.045921 -0.002991 2 H 0.390123 0.499901 -0.023034 -0.023034 -0.002991 -0.000389 3 H 0.390123 -0.023034 0.499901 -0.023034 0.003863 0.000010 4 H 0.390123 -0.023034 -0.023034 0.499901 -0.002991 0.003157 5 C -0.045921 -0.002991 0.003863 -0.002991 4.928665 0.390123 6 H -0.002991 -0.000389 0.000010 0.003157 0.390123 0.499901 7 H 0.003863 0.000010 -0.000192 0.000010 0.390123 -0.023034 8 H -0.002991 0.003157 0.000010 -0.000389 0.390123 -0.023034 9 C -0.045921 0.003863 -0.002991 -0.002991 -0.045921 -0.002991 10 H -0.002991 0.000010 0.003157 -0.000389 0.003863 0.000010 11 H 0.003863 -0.000192 0.000010 0.000010 -0.002991 -0.000389 12 H -0.002991 0.000010 -0.000389 0.003157 -0.002991 0.003157 13 C -0.045921 -0.002991 -0.002991 0.003863 -0.045921 0.003863 14 H 0.003863 0.000010 0.000010 -0.000192 -0.002991 0.000010 15 H -0.002991 -0.000389 0.003157 0.000010 0.003863 -0.000192 16 H -0.002991 0.003157 -0.000389 0.000010 -0.002991 0.000010 17 N 0.240666 -0.028844 -0.028844 -0.028844 0.240666 -0.028844 7 8 9 10 11 12 1 C 0.003863 -0.002991 -0.045921 -0.002991 0.003863 -0.002991 2 H 0.000010 0.003157 0.003863 0.000010 -0.000192 0.000010 3 H -0.000192 0.000010 -0.002991 0.003157 0.000010 -0.000389 4 H 0.000010 -0.000389 -0.002991 -0.000389 0.000010 0.003157 5 C 0.390123 0.390123 -0.045921 0.003863 -0.002991 -0.002991 6 H -0.023034 -0.023034 -0.002991 0.000010 -0.000389 0.003157 7 H 0.499901 -0.023034 -0.002991 0.000010 0.003157 -0.000389 8 H -0.023034 0.499901 0.003863 -0.000192 0.000010 0.000010 9 C -0.002991 0.003863 4.928665 0.390123 0.390123 0.390123 10 H 0.000010 -0.000192 0.390123 0.499901 -0.023034 -0.023034 11 H 0.003157 0.000010 0.390123 -0.023034 0.499901 -0.023034 12 H -0.000389 0.000010 0.390123 -0.023034 -0.023034 0.499901 13 C -0.002991 -0.002991 -0.045921 -0.002991 -0.002991 0.003863 14 H 0.003157 -0.000389 -0.002991 -0.000389 0.003157 0.000010 15 H 0.000010 0.000010 -0.002991 0.003157 -0.000389 0.000010 16 H -0.000389 0.003157 0.003863 0.000010 0.000010 -0.000192 17 N -0.028844 -0.028844 0.240666 -0.028844 -0.028844 -0.028844 13 14 15 16 17 1 C -0.045921 0.003863 -0.002991 -0.002991 0.240666 2 H -0.002991 0.000010 -0.000389 0.003157 -0.028844 3 H -0.002991 0.000010 0.003157 -0.000389 -0.028844 4 H 0.003863 -0.000192 0.000010 0.000010 -0.028844 5 C -0.045921 -0.002991 0.003863 -0.002991 0.240666 6 H 0.003863 0.000010 -0.000192 0.000010 -0.028844 7 H -0.002991 0.003157 0.000010 -0.000389 -0.028844 8 H -0.002991 -0.000389 0.000010 0.003157 -0.028844 9 C -0.045921 -0.002991 -0.002991 0.003863 0.240666 10 H -0.002991 -0.000389 0.003157 0.000010 -0.028844 11 H -0.002991 0.003157 -0.000389 0.000010 -0.028844 12 H 0.003863 0.000010 0.000010 -0.000192 -0.028844 13 C 4.928665 0.390123 0.390123 0.390123 0.240666 14 H 0.390123 0.499901 -0.023034 -0.023034 -0.028844 15 H 0.390123 -0.023034 0.499901 -0.023034 -0.028844 16 H 0.390123 -0.023034 -0.023034 0.499901 -0.028844 17 N 0.240666 -0.028844 -0.028844 -0.028844 6.780602 Mulliken charges: 1 1 C -0.195580 2 H 0.181621 3 H 0.181621 4 H 0.181621 5 C -0.195580 6 H 0.181621 7 H 0.181621 8 H 0.181621 9 C -0.195580 10 H 0.181621 11 H 0.181621 12 H 0.181621 13 C -0.195580 14 H 0.181621 15 H 0.181621 16 H 0.181621 17 N -0.397135 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349284 5 C 0.349284 9 C 0.349284 13 C 0.349284 17 N -0.397135 Electronic spatial extent (au): = 447.1109 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= 0.9836 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.0911 YYYY= -181.0911 ZZZZ= -181.0911 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.9839 XXZZ= -53.9839 YYZZ= -53.9839 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.130917544423D+02 E-N=-9.116441085842D+02 KE= 2.120121080349D+02 Symmetry A KE= 8.621765912540D+01 Symmetry B1 KE= 4.193148296983D+01 Symmetry B2 KE= 4.193148296983D+01 Symmetry B3 KE= 4.193148296983D+01 1|1| IMPERIAL COLLEGE-CHWS-270|FOpt|RB3LYP|6-31G(d,p)|C4H12N1(1+)|YZ13 712|09-Feb-2015|0||# opt=tight freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine||Molecule Name||1,1|C,0.8714682965,0.87146829 65,0.8714682965|H,1.4962911966,0.2329897736,1.4962911966|H,1.496291196 6,1.4962911966,0.2329897736|H,0.2329897736,1.4962911966,1.4962911966|C ,-0.8714682965,-0.8714682965,0.8714682965|H,-1.4962911966,-0.232989773 6,1.4962911966|H,-1.4962911966,-1.4962911966,0.2329897736|H,-0.2329897 736,-1.4962911966,1.4962911966|C,-0.8714682965,0.8714682965,-0.8714682 965|H,-0.2329897736,1.4962911966,-1.4962911966|H,-1.4962911966,0.23298 97736,-1.4962911966|H,-1.4962911966,1.4962911966,-0.2329897736|C,0.871 4682965,-0.8714682965,-0.8714682965|H,0.2329897736,-1.4962911966,-1.49 62911966|H,1.4962911966,-0.2329897736,-1.4962911966|H,1.4962911966,-1. 4962911966,-0.2329897736|N,0.,0.,0.||Version=EM64W-G09RevD.01|State=1- A1|HF=-214.1812842|RMSD=9.768e-010|RMSF=2.253e-006|Dipole=0.,0.,0.|Qua drupole=0.,0.,0.,0.,0.,0.|PG=TD [O(N1),4C3(C1),6SGD(H2)]||@ THE DIFFICULTY IN SCIENCE IS OFTEN NOT SO MUCH HOW TO MAKE A DISCOVERY BUT RATHER TO KNOW ONE HAS MADE IT. -- J. D. BERNAL Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 09 14:17:47 2015. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/7=10,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/7=10,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yz13712\Desktop\3rdyearlab\ionic liquid part 1\N(CH3)4+_freq.chk" ------------- Molecule Name ------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.8714682965,0.8714682965,0.8714682965 H,0,1.4962911966,0.2329897736,1.4962911966 H,0,1.4962911966,1.4962911966,0.2329897736 H,0,0.2329897736,1.4962911966,1.4962911966 C,0,-0.8714682965,-0.8714682965,0.8714682965 H,0,-1.4962911966,-0.2329897736,1.4962911966 H,0,-1.4962911966,-1.4962911966,0.2329897736 H,0,-0.2329897736,-1.4962911966,1.4962911966 C,0,-0.8714682965,0.8714682965,-0.8714682965 H,0,-0.2329897736,1.4962911966,-1.4962911966 H,0,-1.4962911966,0.2329897736,-1.4962911966 H,0,-1.4962911966,1.4962911966,-0.2329897736 C,0,0.8714682965,-0.8714682965,-0.8714682965 H,0,0.2329897736,-1.4962911966,-1.4962911966 H,0,1.4962911966,-0.2329897736,-1.4962911966 H,0,1.4962911966,-1.4962911966,-0.2329897736 N,0,0.,0.,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0902 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0902 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0902 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.5094 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0902 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.0902 calculate D2E/DX2 analytically ! ! R7 R(5,8) 1.0902 calculate D2E/DX2 analytically ! ! R8 R(5,17) 1.5094 calculate D2E/DX2 analytically ! ! R9 R(9,10) 1.0902 calculate D2E/DX2 analytically ! ! R10 R(9,11) 1.0902 calculate D2E/DX2 analytically ! ! R11 R(9,12) 1.0902 calculate D2E/DX2 analytically ! ! R12 R(9,17) 1.5094 calculate D2E/DX2 analytically ! ! R13 R(13,14) 1.0902 calculate D2E/DX2 analytically ! ! R14 R(13,15) 1.0902 calculate D2E/DX2 analytically ! ! R15 R(13,16) 1.0902 calculate D2E/DX2 analytically ! ! R16 R(13,17) 1.5094 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 110.0508 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 110.0508 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 108.8852 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 110.0508 calculate D2E/DX2 analytically ! ! A5 A(3,1,17) 108.8852 calculate D2E/DX2 analytically ! ! A6 A(4,1,17) 108.8852 calculate D2E/DX2 analytically ! ! A7 A(6,5,7) 110.0508 calculate D2E/DX2 analytically ! ! A8 A(6,5,8) 110.0508 calculate D2E/DX2 analytically ! ! A9 A(6,5,17) 108.8852 calculate D2E/DX2 analytically ! ! A10 A(7,5,8) 110.0508 calculate D2E/DX2 analytically ! ! A11 A(7,5,17) 108.8852 calculate D2E/DX2 analytically ! ! A12 A(8,5,17) 108.8852 calculate D2E/DX2 analytically ! ! A13 A(10,9,11) 110.0508 calculate D2E/DX2 analytically ! ! A14 A(10,9,12) 110.0508 calculate D2E/DX2 analytically ! ! A15 A(10,9,17) 108.8852 calculate D2E/DX2 analytically ! ! A16 A(11,9,12) 110.0508 calculate D2E/DX2 analytically ! ! A17 A(11,9,17) 108.8852 calculate D2E/DX2 analytically ! ! A18 A(12,9,17) 108.8852 calculate D2E/DX2 analytically ! ! A19 A(14,13,15) 110.0508 calculate D2E/DX2 analytically ! ! A20 A(14,13,16) 110.0508 calculate D2E/DX2 analytically ! ! A21 A(14,13,17) 108.8852 calculate D2E/DX2 analytically ! ! A22 A(15,13,16) 110.0508 calculate D2E/DX2 analytically ! ! A23 A(15,13,17) 108.8852 calculate D2E/DX2 analytically ! ! A24 A(16,13,17) 108.8852 calculate D2E/DX2 analytically ! ! A25 A(1,17,5) 109.4712 calculate D2E/DX2 analytically ! ! A26 A(1,17,9) 109.4712 calculate D2E/DX2 analytically ! ! A27 A(1,17,13) 109.4712 calculate D2E/DX2 analytically ! ! A28 A(5,17,9) 109.4712 calculate D2E/DX2 analytically ! ! A29 A(5,17,13) 109.4712 calculate D2E/DX2 analytically ! ! A30 A(9,17,13) 109.4712 calculate D2E/DX2 analytically ! ! D1 D(2,1,17,5) 60.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,17,9) 180.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,17,13) -60.0 calculate D2E/DX2 analytically ! ! D4 D(3,1,17,5) 180.0 calculate D2E/DX2 analytically ! ! D5 D(3,1,17,9) -60.0 calculate D2E/DX2 analytically ! ! D6 D(3,1,17,13) 60.0 calculate D2E/DX2 analytically ! ! D7 D(4,1,17,5) -60.0 calculate D2E/DX2 analytically ! ! D8 D(4,1,17,9) 60.0 calculate D2E/DX2 analytically ! ! D9 D(4,1,17,13) 180.0 calculate D2E/DX2 analytically ! ! D10 D(6,5,17,1) 60.0 calculate D2E/DX2 analytically ! ! D11 D(6,5,17,9) -60.0 calculate D2E/DX2 analytically ! ! D12 D(6,5,17,13) 180.0 calculate D2E/DX2 analytically ! ! D13 D(7,5,17,1) 180.0 calculate D2E/DX2 analytically ! ! D14 D(7,5,17,9) 60.0 calculate D2E/DX2 analytically ! ! D15 D(7,5,17,13) -60.0 calculate D2E/DX2 analytically ! ! D16 D(8,5,17,1) -60.0 calculate D2E/DX2 analytically ! ! D17 D(8,5,17,9) 180.0 calculate D2E/DX2 analytically ! ! D18 D(8,5,17,13) 60.0 calculate D2E/DX2 analytically ! ! D19 D(10,9,17,1) 60.0 calculate D2E/DX2 analytically ! ! D20 D(10,9,17,5) 180.0 calculate D2E/DX2 analytically ! ! D21 D(10,9,17,13) -60.0 calculate D2E/DX2 analytically ! ! D22 D(11,9,17,1) 180.0 calculate D2E/DX2 analytically ! ! D23 D(11,9,17,5) -60.0 calculate D2E/DX2 analytically ! ! D24 D(11,9,17,13) 60.0 calculate D2E/DX2 analytically ! ! D25 D(12,9,17,1) -60.0 calculate D2E/DX2 analytically ! ! D26 D(12,9,17,5) 60.0 calculate D2E/DX2 analytically ! ! D27 D(12,9,17,13) 180.0 calculate D2E/DX2 analytically ! ! D28 D(14,13,17,1) 180.0 calculate D2E/DX2 analytically ! ! D29 D(14,13,17,5) 60.0 calculate D2E/DX2 analytically ! ! D30 D(14,13,17,9) -60.0 calculate D2E/DX2 analytically ! ! D31 D(15,13,17,1) -60.0 calculate D2E/DX2 analytically ! ! D32 D(15,13,17,5) 180.0 calculate D2E/DX2 analytically ! ! D33 D(15,13,17,9) 60.0 calculate D2E/DX2 analytically ! ! D34 D(16,13,17,1) 60.0 calculate D2E/DX2 analytically ! ! D35 D(16,13,17,5) -60.0 calculate D2E/DX2 analytically ! ! D36 D(16,13,17,9) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.871468 0.871468 0.871468 2 1 0 1.496291 0.232990 1.496291 3 1 0 1.496291 1.496291 0.232990 4 1 0 0.232990 1.496291 1.496291 5 6 0 -0.871468 -0.871468 0.871468 6 1 0 -1.496291 -0.232990 1.496291 7 1 0 -1.496291 -1.496291 0.232990 8 1 0 -0.232990 -1.496291 1.496291 9 6 0 -0.871468 0.871468 -0.871468 10 1 0 -0.232990 1.496291 -1.496291 11 1 0 -1.496291 0.232990 -1.496291 12 1 0 -1.496291 1.496291 -0.232990 13 6 0 0.871468 -0.871468 -0.871468 14 1 0 0.232990 -1.496291 -1.496291 15 1 0 1.496291 -0.232990 -1.496291 16 1 0 1.496291 -1.496291 -0.232990 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090166 0.000000 3 H 1.090166 1.786578 0.000000 4 H 1.090166 1.786578 1.786578 0.000000 5 C 2.464885 2.686357 3.408845 2.686357 0.000000 6 H 2.686357 3.028644 3.679931 2.445573 1.090166 7 H 3.408845 3.679931 4.232151 3.679931 1.090166 8 H 2.686357 2.445573 3.679931 3.028644 1.090166 9 C 2.464885 3.408845 2.686357 2.686357 2.464885 10 H 2.686357 3.679931 2.445573 3.028644 3.408845 11 H 3.408845 4.232151 3.679931 3.679931 2.686357 12 H 2.686357 3.679931 3.028644 2.445573 2.686357 13 C 2.464885 2.686357 2.686357 3.408845 2.464885 14 H 3.408845 3.679931 3.679931 4.232151 2.686357 15 H 2.686357 3.028644 2.445573 3.679931 3.408845 16 H 2.686357 2.445573 3.028644 3.679931 2.686357 17 N 1.509427 2.128863 2.128863 2.128863 1.509427 6 7 8 9 10 6 H 0.000000 7 H 1.786578 0.000000 8 H 1.786578 1.786578 0.000000 9 C 2.686357 2.686357 3.408845 0.000000 10 H 3.679931 3.679931 4.232151 1.090166 0.000000 11 H 3.028644 2.445573 3.679931 1.090166 1.786578 12 H 2.445573 3.028644 3.679931 1.090166 1.786578 13 C 3.408845 2.686357 2.686357 2.464885 2.686357 14 H 3.679931 2.445573 3.028644 2.686357 3.028644 15 H 4.232151 3.679931 3.679931 2.686357 2.445573 16 H 3.679931 3.028644 2.445573 3.408845 3.679931 17 N 2.128863 2.128863 2.128863 1.509427 2.128863 11 12 13 14 15 11 H 0.000000 12 H 1.786578 0.000000 13 C 2.686357 3.408845 0.000000 14 H 2.445573 3.679931 1.090166 0.000000 15 H 3.028644 3.679931 1.090166 1.786578 0.000000 16 H 3.679931 4.232151 1.090166 1.786578 1.786578 17 N 2.128863 2.128863 1.509427 2.128863 2.128863 16 17 16 H 0.000000 17 N 2.128863 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 0.871468 0.871468 0.871468 2 1 0 1.496291 0.232990 1.496291 3 1 0 1.496291 1.496291 0.232990 4 1 0 0.232990 1.496291 1.496291 5 6 0 -0.871468 -0.871468 0.871468 6 1 0 -1.496291 -0.232990 1.496291 7 1 0 -1.496291 -1.496291 0.232990 8 1 0 -0.232990 -1.496291 1.496291 9 6 0 -0.871468 0.871468 -0.871468 10 1 0 -0.232990 1.496291 -1.496291 11 1 0 -1.496291 0.232990 -1.496291 12 1 0 -1.496291 1.496291 -0.232990 13 6 0 0.871468 -0.871468 -0.871468 14 1 0 0.232990 -1.496291 -1.496291 15 1 0 1.496291 -0.232990 -1.496291 16 1 0 1.496291 -1.496291 -0.232990 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6175240 4.6175240 4.6175240 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 213.0917544423 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: "\\icnas3.cc.ic.ac.uk\yz13712\Desktop\3rdyearlab\ionic liquid part 1\N(CH3)4+_freq.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) (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) 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) = -214.181284209 A.U. after 1 cycles NFock= 1 Conv=0.70D-10 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 135 NBasis= 135 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 135 NOA= 21 NOB= 21 NVA= 114 NVB= 114 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=52710525. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 2.00D-14 8.33D-09 XBig12= 2.57D+01 1.93D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.00D-14 8.33D-09 XBig12= 1.77D+00 3.38D-01. 12 vectors produced by pass 2 Test12= 2.00D-14 8.33D-09 XBig12= 2.59D-02 3.15D-02. 12 vectors produced by pass 3 Test12= 2.00D-14 8.33D-09 XBig12= 2.91D-04 4.44D-03. 12 vectors produced by pass 4 Test12= 2.00D-14 8.33D-09 XBig12= 2.12D-06 6.39D-04. 12 vectors produced by pass 5 Test12= 2.00D-14 8.33D-09 XBig12= 7.76D-09 2.59D-05. 11 vectors produced by pass 6 Test12= 2.00D-14 8.33D-09 XBig12= 2.13D-11 1.06D-06. 3 vectors produced by pass 7 Test12= 2.00D-14 8.33D-09 XBig12= 6.68D-14 4.17D-08. InvSVY: IOpt=1 It= 1 EMax= 8.99D-16 Solved reduced A of dimension 86 with 12 vectors. Isotropic polarizability for W= 0.000000 47.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (A1) (T2) (T2) (T2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.64879 -10.41435 -10.41435 -10.41435 -10.41433 Alpha occ. eigenvalues -- -1.19645 -0.92556 -0.92556 -0.92556 -0.80745 Alpha occ. eigenvalues -- -0.69896 -0.69896 -0.69896 -0.62248 -0.62248 Alpha occ. eigenvalues -- -0.58035 -0.58035 -0.58035 -0.57934 -0.57934 Alpha occ. eigenvalues -- -0.57934 Alpha virt. eigenvalues -- -0.13303 -0.06862 -0.06663 -0.06663 -0.06663 Alpha virt. eigenvalues -- -0.02631 -0.02631 -0.02631 -0.01161 -0.01161 Alpha virt. eigenvalues -- -0.00427 -0.00427 -0.00427 0.03887 0.03887 Alpha virt. eigenvalues -- 0.03887 0.29166 0.29166 0.29166 0.29679 Alpha virt. eigenvalues -- 0.29679 0.37131 0.44840 0.44840 0.44840 Alpha virt. eigenvalues -- 0.54825 0.54825 0.54825 0.62477 0.62477 Alpha virt. eigenvalues -- 0.62477 0.67852 0.67852 0.67852 0.67966 Alpha virt. eigenvalues -- 0.73001 0.73116 0.73116 0.73116 0.73826 Alpha virt. eigenvalues -- 0.73826 0.77916 0.77916 0.77916 1.03588 Alpha virt. eigenvalues -- 1.03588 1.27499 1.27499 1.27499 1.30287 Alpha virt. eigenvalues -- 1.30287 1.30287 1.58819 1.61882 1.61882 Alpha virt. eigenvalues -- 1.61882 1.63908 1.63908 1.69280 1.69280 Alpha virt. eigenvalues -- 1.69280 1.82223 1.82223 1.82223 1.83657 Alpha virt. eigenvalues -- 1.86854 1.86854 1.86854 1.90600 1.91315 Alpha virt. eigenvalues -- 1.91315 1.91315 1.92358 1.92358 2.10497 Alpha virt. eigenvalues -- 2.10497 2.10497 2.21826 2.21826 2.21826 Alpha virt. eigenvalues -- 2.40728 2.40728 2.44140 2.44140 2.44140 Alpha virt. eigenvalues -- 2.47227 2.47834 2.47834 2.47834 2.66406 Alpha virt. eigenvalues -- 2.66406 2.66406 2.71267 2.71267 2.75274 Alpha virt. eigenvalues -- 2.75274 2.75274 2.95986 3.03763 3.03763 Alpha virt. eigenvalues -- 3.03763 3.20521 3.20521 3.20521 3.23327 Alpha virt. eigenvalues -- 3.23327 3.23327 3.32446 3.32446 3.96323 Alpha virt. eigenvalues -- 4.31131 4.33174 4.33174 4.33174 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928665 0.390123 0.390123 0.390123 -0.045921 -0.002991 2 H 0.390123 0.499901 -0.023034 -0.023034 -0.002991 -0.000389 3 H 0.390123 -0.023034 0.499901 -0.023034 0.003863 0.000010 4 H 0.390123 -0.023034 -0.023034 0.499901 -0.002991 0.003157 5 C -0.045921 -0.002991 0.003863 -0.002991 4.928665 0.390123 6 H -0.002991 -0.000389 0.000010 0.003157 0.390123 0.499901 7 H 0.003863 0.000010 -0.000192 0.000010 0.390123 -0.023034 8 H -0.002991 0.003157 0.000010 -0.000389 0.390123 -0.023034 9 C -0.045921 0.003863 -0.002991 -0.002991 -0.045921 -0.002991 10 H -0.002991 0.000010 0.003157 -0.000389 0.003863 0.000010 11 H 0.003863 -0.000192 0.000010 0.000010 -0.002991 -0.000389 12 H -0.002991 0.000010 -0.000389 0.003157 -0.002991 0.003157 13 C -0.045921 -0.002991 -0.002991 0.003863 -0.045921 0.003863 14 H 0.003863 0.000010 0.000010 -0.000192 -0.002991 0.000010 15 H -0.002991 -0.000389 0.003157 0.000010 0.003863 -0.000192 16 H -0.002991 0.003157 -0.000389 0.000010 -0.002991 0.000010 17 N 0.240666 -0.028844 -0.028844 -0.028844 0.240666 -0.028844 7 8 9 10 11 12 1 C 0.003863 -0.002991 -0.045921 -0.002991 0.003863 -0.002991 2 H 0.000010 0.003157 0.003863 0.000010 -0.000192 0.000010 3 H -0.000192 0.000010 -0.002991 0.003157 0.000010 -0.000389 4 H 0.000010 -0.000389 -0.002991 -0.000389 0.000010 0.003157 5 C 0.390123 0.390123 -0.045921 0.003863 -0.002991 -0.002991 6 H -0.023034 -0.023034 -0.002991 0.000010 -0.000389 0.003157 7 H 0.499901 -0.023034 -0.002991 0.000010 0.003157 -0.000389 8 H -0.023034 0.499901 0.003863 -0.000192 0.000010 0.000010 9 C -0.002991 0.003863 4.928665 0.390123 0.390123 0.390123 10 H 0.000010 -0.000192 0.390123 0.499901 -0.023034 -0.023034 11 H 0.003157 0.000010 0.390123 -0.023034 0.499901 -0.023034 12 H -0.000389 0.000010 0.390123 -0.023034 -0.023034 0.499901 13 C -0.002991 -0.002991 -0.045921 -0.002991 -0.002991 0.003863 14 H 0.003157 -0.000389 -0.002991 -0.000389 0.003157 0.000010 15 H 0.000010 0.000010 -0.002991 0.003157 -0.000389 0.000010 16 H -0.000389 0.003157 0.003863 0.000010 0.000010 -0.000192 17 N -0.028844 -0.028844 0.240666 -0.028844 -0.028844 -0.028844 13 14 15 16 17 1 C -0.045921 0.003863 -0.002991 -0.002991 0.240666 2 H -0.002991 0.000010 -0.000389 0.003157 -0.028844 3 H -0.002991 0.000010 0.003157 -0.000389 -0.028844 4 H 0.003863 -0.000192 0.000010 0.000010 -0.028844 5 C -0.045921 -0.002991 0.003863 -0.002991 0.240666 6 H 0.003863 0.000010 -0.000192 0.000010 -0.028844 7 H -0.002991 0.003157 0.000010 -0.000389 -0.028844 8 H -0.002991 -0.000389 0.000010 0.003157 -0.028844 9 C -0.045921 -0.002991 -0.002991 0.003863 0.240666 10 H -0.002991 -0.000389 0.003157 0.000010 -0.028844 11 H -0.002991 0.003157 -0.000389 0.000010 -0.028844 12 H 0.003863 0.000010 0.000010 -0.000192 -0.028844 13 C 4.928665 0.390123 0.390123 0.390123 0.240666 14 H 0.390123 0.499901 -0.023034 -0.023034 -0.028844 15 H 0.390123 -0.023034 0.499901 -0.023034 -0.028844 16 H 0.390123 -0.023034 -0.023034 0.499901 -0.028844 17 N 0.240666 -0.028844 -0.028844 -0.028844 6.780602 Mulliken charges: 1 1 C -0.195580 2 H 0.181621 3 H 0.181621 4 H 0.181621 5 C -0.195580 6 H 0.181621 7 H 0.181621 8 H 0.181621 9 C -0.195580 10 H 0.181621 11 H 0.181621 12 H 0.181621 13 C -0.195580 14 H 0.181621 15 H 0.181621 16 H 0.181621 17 N -0.397135 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349284 5 C 0.349284 9 C 0.349284 13 C 0.349284 17 N -0.397135 APT charges: 1 1 C 0.190830 2 H 0.049949 3 H 0.049949 4 H 0.049949 5 C 0.190830 6 H 0.049949 7 H 0.049949 8 H 0.049949 9 C 0.190830 10 H 0.049949 11 H 0.049949 12 H 0.049949 13 C 0.190830 14 H 0.049949 15 H 0.049949 16 H 0.049949 17 N -0.362712 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.340678 5 C 0.340678 9 C 0.340678 13 C 0.340678 17 N -0.362712 Electronic spatial extent (au): = 447.1109 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= 0.9836 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.0911 YYYY= -181.0911 ZZZZ= -181.0911 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.9839 XXZZ= -53.9839 YYZZ= -53.9839 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.130917544423D+02 E-N=-9.116441087951D+02 KE= 2.120121080990D+02 Symmetry A KE= 8.621765913992D+01 Symmetry B1 KE= 4.193148298637D+01 Symmetry B2 KE= 4.193148298637D+01 Symmetry B3 KE= 4.193148298637D+01 Exact polarizability: 47.613 0.000 47.613 0.000 0.000 47.613 Approx polarizability: 63.538 0.000 63.538 0.000 0.000 63.538 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0006 -0.0002 0.0007 21.4457 21.4458 21.4458 Low frequencies --- 188.5907 292.6934 292.6934 Diagonal vibrational polarizability: 1.3979927 1.3979927 1.3979927 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A2 T1 T1 Frequencies -- 188.5907 292.6925 292.6925 Red. masses -- 1.0078 1.0331 1.0331 Frc consts -- 0.0211 0.0521 0.0521 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.02 0.00 -0.02 0.00 0.02 2 1 0.20 0.00 -0.20 -0.21 0.03 0.21 0.20 0.00 -0.20 3 1 -0.20 0.20 0.00 0.18 -0.18 0.00 -0.23 0.23 0.03 4 1 0.00 -0.20 0.20 -0.03 0.21 -0.21 -0.03 -0.22 0.23 5 6 0.00 0.00 0.00 0.02 -0.02 0.00 -0.02 0.00 -0.02 6 1 -0.20 0.00 -0.20 0.22 -0.03 0.21 0.19 0.00 0.19 7 1 0.20 -0.20 0.00 -0.18 0.18 0.00 -0.23 0.23 -0.03 8 1 0.00 0.20 0.20 0.03 -0.22 -0.21 -0.03 -0.22 -0.23 9 6 0.00 0.00 0.00 -0.02 -0.02 0.00 0.02 0.00 -0.02 10 1 0.00 -0.20 -0.20 -0.03 -0.22 -0.21 0.03 -0.20 -0.20 11 1 -0.20 0.00 0.20 -0.22 -0.03 0.21 -0.17 0.00 0.17 12 1 0.20 0.20 0.00 0.18 0.18 0.00 0.20 0.20 -0.03 13 6 0.00 0.00 0.00 0.02 0.02 0.00 0.02 0.00 0.02 14 1 0.00 0.20 -0.20 0.03 0.21 -0.21 0.03 -0.20 0.20 15 1 0.20 0.00 0.20 0.21 0.03 0.21 -0.17 0.00 -0.17 16 1 -0.20 -0.20 0.00 -0.18 -0.18 0.00 0.20 0.20 0.03 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 5 6 T1 E E Frequencies -- 292.6925 361.8958 361.8958 Red. masses -- 1.0331 2.3479 2.3479 Frc consts -- 0.0521 0.1812 0.1812 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.02 -0.13 0.01 0.12 -0.07 0.14 -0.08 2 1 -0.20 -0.03 0.20 -0.17 0.01 0.17 0.02 0.30 0.00 3 1 0.20 -0.20 0.03 -0.09 0.10 0.25 -0.15 0.14 -0.16 4 1 0.00 0.17 -0.17 -0.26 -0.08 0.07 -0.14 0.15 -0.16 5 6 0.00 -0.02 -0.02 0.13 -0.01 0.12 0.07 -0.14 -0.08 6 1 -0.20 -0.03 -0.20 0.17 -0.01 0.17 -0.02 -0.30 0.00 7 1 0.20 -0.20 -0.03 0.09 -0.10 0.25 0.15 -0.14 -0.16 8 1 0.00 0.17 0.17 0.26 0.08 0.07 0.14 -0.15 -0.16 9 6 0.00 0.02 0.02 0.13 0.01 -0.12 0.07 0.14 0.08 10 1 0.00 -0.19 -0.19 0.26 -0.08 -0.07 0.14 0.15 0.16 11 1 -0.22 0.03 0.23 0.17 0.01 -0.17 -0.02 0.30 0.00 12 1 0.23 0.23 0.03 0.09 0.10 -0.25 0.15 0.14 0.16 13 6 0.00 0.02 -0.02 -0.13 -0.01 -0.12 -0.07 -0.14 0.08 14 1 0.00 -0.19 0.20 -0.26 0.08 -0.07 -0.14 -0.15 0.16 15 1 -0.22 0.03 -0.23 -0.17 -0.01 -0.17 0.02 -0.30 0.00 16 1 0.23 0.23 -0.03 -0.09 -0.10 -0.25 -0.15 -0.14 0.16 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 9 T2 T2 T2 Frequencies -- 456.3037 456.3037 456.3037 Red. masses -- 2.3671 2.3671 2.3671 Frc consts -- 0.2904 0.2904 0.2904 IR Inten -- 0.2515 0.2515 0.2515 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.15 0.06 0.08 -0.02 0.13 0.12 -0.01 -0.06 2 1 0.13 0.28 0.12 -0.04 -0.21 0.06 0.16 -0.07 -0.16 3 1 -0.01 0.15 -0.02 0.19 0.01 0.28 0.09 -0.15 -0.23 4 1 -0.01 0.16 -0.01 0.10 -0.07 0.21 0.34 0.12 0.04 5 6 -0.09 0.00 -0.09 0.12 0.03 -0.12 -0.03 -0.15 0.03 6 1 -0.17 -0.01 -0.17 0.05 -0.13 -0.04 -0.12 -0.34 0.13 7 1 -0.02 0.14 -0.30 0.20 0.02 -0.18 0.08 -0.16 -0.07 8 1 -0.30 -0.15 -0.03 0.19 0.02 -0.20 0.08 -0.15 -0.08 9 6 0.06 -0.16 0.06 -0.13 -0.02 -0.08 0.05 0.00 -0.12 10 1 -0.01 -0.16 -0.02 -0.28 0.02 -0.19 0.23 -0.14 -0.09 11 1 0.13 -0.29 0.12 -0.06 -0.21 0.04 0.16 -0.06 -0.17 12 1 -0.02 -0.15 -0.03 -0.21 -0.07 -0.10 -0.04 0.13 -0.34 13 6 -0.09 0.00 -0.09 -0.09 -0.06 0.09 -0.09 0.14 0.10 14 1 -0.30 0.15 -0.02 -0.19 -0.07 0.21 -0.04 0.13 0.05 15 1 -0.17 0.00 -0.17 0.03 -0.30 -0.03 -0.12 0.20 0.13 16 1 -0.03 -0.14 -0.30 -0.21 -0.07 0.20 -0.05 0.14 0.05 17 7 0.10 0.00 0.11 0.03 0.14 -0.03 -0.10 0.04 0.10 10 11 12 A1 T2 T2 Frequencies -- 735.9498 940.8406 940.8406 Red. masses -- 4.0040 2.6870 2.6870 Frc consts -- 1.2777 1.4013 1.4013 IR Inten -- 0.0000 21.7743 21.7743 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.15 -0.15 -0.08 0.00 -0.05 0.12 0.14 0.14 2 1 -0.15 -0.14 -0.15 -0.18 -0.28 -0.24 0.07 0.00 0.03 3 1 -0.15 -0.15 -0.14 0.07 -0.09 0.01 0.11 0.06 0.04 4 1 -0.14 -0.15 -0.15 0.21 0.08 0.18 0.15 0.15 0.17 5 6 0.15 0.15 -0.15 -0.06 0.02 0.04 0.02 0.04 -0.10 6 1 0.15 0.14 -0.15 -0.19 -0.29 0.24 0.15 0.08 0.00 7 1 0.15 0.15 -0.14 0.11 -0.05 -0.06 -0.12 -0.17 0.23 8 1 0.14 0.15 -0.15 0.20 0.07 -0.19 0.23 0.24 -0.13 9 6 0.15 -0.15 0.15 0.10 -0.07 0.13 0.04 -0.11 0.06 10 1 0.14 -0.15 0.15 0.07 -0.15 0.03 0.21 -0.12 0.23 11 1 0.15 -0.14 0.15 0.23 -0.22 0.16 -0.10 0.21 -0.13 12 1 0.15 -0.15 0.14 -0.08 0.03 -0.14 0.17 -0.03 0.10 13 6 -0.15 0.15 0.15 0.12 -0.09 -0.14 -0.05 -0.02 -0.02 14 1 -0.14 0.15 0.15 0.05 -0.13 -0.03 0.29 -0.21 -0.19 15 1 -0.15 0.14 0.15 0.21 -0.20 -0.16 -0.01 0.13 0.17 16 1 -0.15 0.15 0.14 -0.04 -0.01 0.08 -0.05 0.19 0.17 17 7 0.00 0.00 0.00 -0.11 0.21 0.02 -0.19 -0.09 -0.12 13 14 15 T2 T1 T1 Frequencies -- 940.8406 1077.8745 1077.8745 Red. masses -- 2.6870 1.1940 1.1940 Frc consts -- 1.4013 0.8173 0.8173 IR Inten -- 21.7743 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.04 0.00 0.05 -0.05 0.05 -0.05 0.00 2 1 0.16 0.12 0.00 -0.22 -0.23 -0.11 0.11 0.23 0.22 3 1 -0.21 -0.22 -0.30 0.22 0.11 0.23 -0.11 0.11 0.00 4 1 0.16 0.18 0.03 0.00 -0.11 0.11 -0.23 -0.11 -0.22 5 6 0.13 0.14 -0.10 0.00 0.05 0.05 -0.05 0.05 0.00 6 1 0.01 -0.02 -0.07 -0.22 -0.23 0.11 -0.11 -0.23 0.22 7 1 0.18 0.17 -0.19 0.22 0.11 -0.23 0.11 -0.11 0.00 8 1 0.02 0.03 -0.09 0.00 -0.11 -0.11 0.23 0.11 -0.22 9 6 -0.10 0.06 -0.02 0.00 -0.05 -0.05 0.05 0.05 0.00 10 1 0.21 -0.15 0.09 0.00 0.11 0.11 -0.23 0.11 -0.22 11 1 0.02 0.05 -0.13 -0.22 0.23 -0.11 0.11 -0.23 0.22 12 1 -0.16 0.24 -0.25 0.22 -0.11 0.23 -0.11 -0.11 0.00 13 6 0.07 -0.11 -0.04 0.00 -0.05 0.05 -0.05 -0.05 0.00 14 1 0.07 -0.01 -0.15 0.00 0.11 -0.11 0.23 -0.11 -0.22 15 1 -0.13 0.19 0.07 -0.22 0.23 0.11 -0.11 0.23 0.22 16 1 0.24 -0.15 -0.24 0.22 -0.11 -0.23 0.11 0.11 0.00 17 7 -0.09 -0.07 0.20 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 T1 E E Frequencies -- 1077.8745 1184.5882 1184.5882 Red. masses -- 1.1940 1.3049 1.3049 Frc consts -- 0.8173 1.0788 1.0788 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.05 -0.03 0.07 -0.04 0.06 -0.01 -0.05 2 1 0.11 0.00 -0.11 -0.21 -0.24 -0.18 -0.09 0.03 0.13 3 1 -0.11 -0.22 -0.23 0.21 0.03 0.15 0.09 0.22 0.20 4 1 0.23 0.22 0.11 0.10 -0.02 0.18 -0.23 -0.22 -0.13 5 6 -0.05 0.00 -0.05 0.03 -0.07 -0.04 -0.06 0.01 -0.05 6 1 0.11 0.00 0.11 0.21 0.24 -0.18 0.09 -0.03 0.13 7 1 -0.11 -0.22 0.23 -0.21 -0.03 0.15 -0.09 -0.22 0.20 8 1 0.23 0.22 -0.11 -0.10 0.02 0.18 0.23 0.22 -0.13 9 6 0.05 0.00 -0.05 0.03 0.07 0.04 -0.06 -0.01 0.05 10 1 -0.23 0.22 -0.11 -0.10 -0.02 -0.18 0.23 -0.22 0.13 11 1 -0.11 0.00 0.11 0.21 -0.24 0.18 0.09 0.03 -0.13 12 1 0.11 -0.22 0.23 -0.21 0.03 -0.15 -0.09 0.22 -0.20 13 6 0.05 0.00 0.05 -0.03 -0.07 0.04 0.06 0.01 0.05 14 1 -0.23 0.22 0.11 0.10 0.02 -0.18 -0.23 0.22 0.13 15 1 -0.11 0.00 -0.11 -0.21 0.24 0.18 -0.09 -0.03 -0.13 16 1 0.11 -0.22 -0.23 0.21 -0.03 -0.15 0.09 -0.22 -0.20 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 T2 T2 T2 Frequencies -- 1305.7388 1305.7388 1305.7388 Red. masses -- 2.0679 2.0679 2.0679 Frc consts -- 2.0773 2.0773 2.0773 IR Inten -- 1.0819 1.0819 1.0819 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.02 0.09 -0.04 0.09 -0.01 0.06 0.01 0.04 2 1 0.26 0.06 -0.14 -0.14 -0.23 -0.24 0.02 0.03 0.10 3 1 -0.15 -0.25 -0.23 0.23 -0.14 0.04 -0.09 0.07 -0.05 4 1 0.16 0.29 -0.01 0.14 0.00 0.27 -0.12 -0.03 -0.11 5 6 -0.04 0.00 0.07 -0.04 0.09 0.01 0.08 0.02 0.07 6 1 -0.12 -0.05 0.03 -0.15 -0.23 0.24 -0.22 -0.04 -0.17 7 1 0.14 0.04 -0.14 0.24 -0.13 -0.05 0.10 0.26 -0.19 8 1 0.04 -0.09 -0.10 0.13 -0.01 -0.27 -0.19 -0.28 0.04 9 6 -0.06 -0.01 0.08 -0.02 0.09 0.02 0.07 0.04 0.04 10 1 0.18 -0.26 0.08 0.01 -0.12 -0.16 -0.16 0.00 -0.23 11 1 0.19 0.02 -0.20 0.19 -0.19 0.09 0.12 -0.15 0.19 12 1 -0.07 0.27 -0.21 -0.19 0.01 -0.09 -0.21 -0.10 -0.09 13 6 -0.04 -0.04 0.08 -0.02 0.09 -0.02 0.09 0.03 0.06 14 1 0.07 0.11 -0.19 0.01 -0.11 0.15 -0.23 0.24 0.16 15 1 -0.19 0.13 0.09 0.18 -0.19 -0.09 -0.13 -0.07 -0.26 16 1 0.22 -0.02 -0.16 -0.19 0.01 0.08 -0.02 -0.29 -0.16 17 7 0.11 0.04 -0.19 0.07 -0.21 0.00 -0.18 -0.06 -0.12 22 23 24 T2 T2 T2 Frequencies -- 1455.5472 1455.5472 1455.5472 Red. masses -- 1.1442 1.1442 1.1442 Frc consts -- 1.4282 1.4282 1.4282 IR Inten -- 5.4640 5.4640 5.4640 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.04 -0.01 -0.02 -0.02 0.03 0.02 0.03 2 1 0.17 0.34 0.15 0.04 0.13 0.08 -0.09 -0.20 -0.09 3 1 0.15 0.16 0.33 0.06 0.08 0.14 -0.12 -0.09 -0.21 4 1 0.33 0.17 0.14 0.12 0.05 0.06 -0.22 -0.09 -0.12 5 6 0.02 0.01 -0.01 -0.04 -0.05 0.04 0.03 0.02 -0.03 6 1 -0.06 -0.10 0.03 0.16 0.35 -0.17 -0.09 -0.19 0.09 7 1 -0.04 -0.03 0.08 0.15 0.18 -0.35 -0.11 -0.08 0.20 8 1 -0.10 -0.06 0.04 0.34 0.16 -0.16 -0.21 -0.08 0.11 9 6 -0.04 0.04 -0.04 0.00 0.01 -0.01 -0.03 0.03 -0.04 10 1 0.31 -0.16 0.13 0.06 -0.02 0.03 0.27 -0.11 0.14 11 1 0.16 -0.32 0.15 0.02 -0.07 0.05 0.11 -0.25 0.12 12 1 0.13 -0.15 0.31 0.03 -0.05 0.08 0.14 -0.12 0.27 13 6 0.02 -0.01 -0.01 -0.03 0.04 0.04 -0.04 0.03 0.04 14 1 -0.12 0.07 0.05 0.28 -0.14 -0.12 0.28 -0.12 -0.14 15 1 -0.07 0.11 0.04 0.14 -0.30 -0.15 0.12 -0.26 -0.12 16 1 -0.05 0.04 0.10 0.12 -0.15 -0.29 0.14 -0.12 -0.28 17 7 -0.02 0.00 -0.03 -0.03 0.00 0.02 0.00 0.04 0.00 25 26 27 T1 T1 T1 Frequencies -- 1487.4670 1487.4670 1487.4670 Red. masses -- 1.0437 1.0437 1.0437 Frc consts -- 1.3605 1.3605 1.3605 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.02 -0.02 0.00 0.02 -0.02 0.02 0.00 2 1 0.07 -0.14 -0.18 0.26 0.00 -0.26 0.18 0.14 -0.07 3 1 -0.07 0.19 0.14 0.19 -0.07 0.14 0.25 -0.25 0.00 4 1 0.00 0.25 -0.25 -0.14 0.07 -0.19 -0.14 -0.19 0.07 5 6 0.00 -0.02 -0.02 -0.02 0.00 -0.02 0.02 -0.02 0.00 6 1 0.06 -0.14 0.18 0.25 0.00 0.26 -0.19 -0.14 -0.07 7 1 -0.07 0.19 -0.14 0.18 -0.06 -0.14 -0.26 0.25 0.00 8 1 0.00 0.25 0.25 -0.14 0.07 0.19 0.14 0.19 0.07 9 6 0.00 0.02 0.02 0.02 0.00 -0.02 -0.02 -0.02 0.00 10 1 0.00 -0.25 -0.26 0.14 0.07 0.18 -0.14 0.19 0.07 11 1 0.07 0.14 -0.19 -0.25 0.00 0.25 0.19 -0.14 -0.07 12 1 -0.06 -0.19 0.14 -0.19 -0.07 -0.14 0.26 0.26 0.00 13 6 0.00 0.02 -0.02 0.02 0.00 0.02 0.02 0.02 0.00 14 1 0.00 -0.26 0.26 0.14 0.06 -0.18 0.14 -0.19 0.07 15 1 0.07 0.14 0.19 -0.25 0.00 -0.25 -0.19 0.14 -0.07 16 1 -0.07 -0.19 -0.14 -0.19 -0.07 0.14 -0.25 -0.25 0.00 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 E E A1 Frequencies -- 1502.1948 1502.1948 1511.8332 Red. masses -- 1.0342 1.0342 1.1772 Frc consts -- 1.3750 1.3750 1.5852 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.02 0.01 -0.02 0.01 -0.04 -0.04 -0.04 2 1 0.23 -0.03 -0.26 -0.12 -0.17 -0.03 0.11 0.24 0.11 3 1 0.16 -0.02 0.16 -0.21 0.26 0.06 0.11 0.11 0.24 4 1 -0.13 0.10 -0.22 0.11 0.24 -0.14 0.24 0.11 0.11 5 6 0.02 0.00 0.02 -0.01 0.02 0.01 0.04 0.04 -0.04 6 1 -0.23 0.03 -0.26 0.12 0.17 -0.03 -0.11 -0.24 0.11 7 1 -0.16 0.02 0.16 0.21 -0.26 0.06 -0.11 -0.11 0.24 8 1 0.13 -0.10 -0.22 -0.11 -0.24 -0.14 -0.24 -0.11 0.11 9 6 0.02 0.00 -0.02 -0.01 -0.02 -0.01 0.04 -0.04 0.04 10 1 0.13 0.10 0.22 -0.11 0.24 0.14 -0.24 0.11 -0.11 11 1 -0.23 -0.03 0.26 0.12 -0.17 0.03 -0.11 0.24 -0.11 12 1 -0.16 -0.02 -0.16 0.21 0.26 -0.06 -0.11 0.11 -0.24 13 6 -0.02 0.00 -0.02 0.01 0.02 -0.01 -0.04 0.04 0.04 14 1 -0.13 -0.10 0.22 0.11 -0.24 0.14 0.24 -0.11 -0.11 15 1 0.23 0.03 0.26 -0.12 0.17 0.03 0.11 -0.24 -0.11 16 1 0.16 0.02 -0.16 -0.21 -0.26 -0.06 0.11 -0.11 -0.24 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 T2 T2 T2 Frequencies -- 1532.3564 1532.3564 1532.3564 Red. masses -- 1.0581 1.0581 1.0581 Frc consts -- 1.4638 1.4638 1.4638 IR Inten -- 53.3924 53.3924 53.3924 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.02 0.02 -0.01 0.00 0.01 -0.01 -0.01 2 1 -0.16 0.15 0.30 -0.21 -0.13 0.09 -0.17 -0.12 0.05 3 1 -0.06 -0.15 -0.23 -0.23 0.21 -0.03 -0.20 0.17 -0.02 4 1 0.08 -0.24 0.31 0.17 0.16 0.01 0.13 0.13 -0.01 5 6 -0.01 0.00 0.00 0.01 -0.02 -0.01 0.02 -0.01 0.01 6 1 0.09 -0.01 0.11 -0.05 -0.23 0.16 -0.29 -0.05 -0.25 7 1 0.07 -0.02 -0.06 -0.15 0.29 -0.15 -0.26 0.11 0.16 8 1 -0.07 0.02 0.09 0.08 0.31 0.24 0.20 0.01 -0.18 9 6 0.02 0.00 -0.01 0.00 -0.01 -0.02 0.01 0.01 0.00 10 1 0.19 -0.04 0.14 0.01 0.27 0.28 0.14 -0.15 -0.02 11 1 -0.25 0.05 0.21 -0.06 -0.18 0.23 -0.18 0.13 0.05 12 1 -0.23 -0.12 -0.12 0.04 0.22 -0.19 -0.21 -0.19 -0.02 13 6 0.00 0.02 -0.01 -0.01 0.00 0.01 0.02 0.01 0.01 14 1 0.03 -0.29 0.26 -0.09 0.12 -0.03 0.21 -0.02 -0.17 15 1 0.00 0.21 0.20 0.09 -0.09 0.02 -0.30 0.06 -0.24 16 1 -0.10 -0.25 -0.17 0.12 0.14 0.02 -0.27 -0.12 0.16 17 7 0.02 0.03 -0.04 0.01 -0.04 -0.02 0.05 0.00 0.02 34 35 36 T2 T2 T2 Frequencies -- 3087.4739 3087.4739 3087.4739 Red. masses -- 1.0303 1.0303 1.0303 Frc consts -- 5.7864 5.7864 5.7864 IR Inten -- 1.0662 1.0662 1.0662 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 0.01 0.01 0.01 0.01 0.01 0.01 2 1 0.17 -0.18 0.17 -0.15 0.16 -0.15 -0.17 0.18 -0.17 3 1 0.17 0.17 -0.18 -0.16 -0.16 0.17 -0.16 -0.16 0.17 4 1 -0.19 0.18 0.18 0.16 -0.15 -0.15 0.17 -0.16 -0.16 5 6 -0.01 -0.01 0.01 -0.01 -0.01 0.01 0.01 0.01 -0.01 6 1 0.15 -0.16 -0.15 0.17 -0.18 -0.17 -0.17 0.18 0.17 7 1 0.15 0.15 0.16 0.17 0.17 0.19 -0.16 -0.16 -0.17 8 1 -0.16 0.16 -0.16 -0.18 0.17 -0.17 0.17 -0.16 0.16 9 6 -0.01 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.01 -0.01 10 1 -0.19 -0.18 0.18 0.16 0.15 -0.15 -0.17 -0.16 0.16 11 1 0.17 0.18 0.17 -0.15 -0.16 -0.15 0.17 0.18 0.17 12 1 0.17 -0.17 -0.18 -0.16 0.16 0.16 0.16 -0.16 -0.17 13 6 -0.01 0.01 0.01 -0.01 0.01 0.01 -0.01 0.01 0.01 14 1 -0.17 -0.16 -0.16 -0.18 -0.17 -0.17 -0.17 -0.16 -0.16 15 1 0.15 0.16 -0.15 0.17 0.18 -0.17 0.16 0.17 -0.16 16 1 0.15 -0.15 0.16 0.18 -0.18 0.19 0.16 -0.16 0.17 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A1 T1 T1 Frequencies -- 3095.7640 3188.7535 3188.7535 Red. masses -- 1.0325 1.1088 1.1088 Frc consts -- 5.8300 6.6425 6.6425 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 0.00 0.03 -0.03 0.03 0.00 -0.03 2 1 0.16 -0.17 0.16 0.20 -0.21 0.20 0.00 0.01 -0.01 3 1 0.16 0.16 -0.17 -0.20 -0.20 0.21 -0.20 -0.20 0.21 4 1 -0.17 0.16 0.16 0.00 0.01 0.00 -0.21 0.21 0.20 5 6 0.01 0.01 -0.01 0.00 0.03 0.03 0.03 0.00 0.03 6 1 -0.16 0.17 0.16 0.20 -0.21 -0.20 0.01 -0.01 0.00 7 1 -0.16 -0.16 -0.17 -0.20 -0.20 -0.21 -0.20 -0.20 -0.21 8 1 0.17 -0.16 0.16 0.00 0.00 0.01 -0.20 0.20 -0.19 9 6 0.01 -0.01 0.01 0.00 -0.03 -0.03 -0.03 0.00 0.03 10 1 0.17 0.16 -0.16 0.00 -0.01 0.00 0.20 0.20 -0.19 11 1 -0.16 -0.17 -0.16 0.20 0.21 0.20 -0.01 -0.01 0.00 12 1 -0.16 0.16 0.17 -0.20 0.20 0.21 0.20 -0.20 -0.21 13 6 -0.01 0.01 0.01 0.00 -0.03 0.03 -0.03 0.00 -0.03 14 1 -0.17 -0.16 -0.16 0.00 0.00 0.01 0.21 0.21 0.20 15 1 0.16 0.17 -0.16 0.20 0.21 -0.20 0.00 0.01 -0.01 16 1 0.16 -0.16 0.17 -0.20 0.20 -0.21 0.20 -0.20 0.21 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 T1 E E Frequencies -- 3188.7535 3189.6464 3189.6464 Red. masses -- 1.1088 1.1101 1.1101 Frc consts -- 6.6425 6.6542 6.6542 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.00 -0.03 0.00 0.03 -0.02 0.04 -0.02 2 1 -0.20 0.21 -0.20 0.00 -0.01 0.01 0.23 -0.24 0.23 3 1 0.01 0.00 -0.01 0.19 0.20 -0.21 -0.13 -0.12 0.13 4 1 -0.20 0.19 0.20 0.21 -0.21 -0.20 0.11 -0.10 -0.11 5 6 -0.03 0.03 0.00 0.03 0.00 0.03 0.02 -0.04 -0.02 6 1 0.20 -0.21 -0.20 0.00 0.01 0.01 -0.23 0.24 0.23 7 1 0.00 0.01 0.01 -0.19 -0.20 -0.21 0.13 0.12 0.13 8 1 0.21 -0.20 0.21 -0.21 0.21 -0.20 -0.11 0.10 -0.11 9 6 0.03 0.03 0.00 0.03 0.00 -0.03 0.02 0.04 0.02 10 1 -0.21 -0.20 0.21 -0.21 -0.21 0.20 -0.11 -0.10 0.11 11 1 -0.20 -0.21 -0.20 0.00 -0.01 -0.01 -0.23 -0.24 -0.23 12 1 0.00 0.01 0.00 -0.19 0.20 0.21 0.13 -0.12 -0.13 13 6 -0.03 -0.03 0.00 -0.03 0.00 -0.03 -0.02 -0.04 0.02 14 1 0.20 0.19 0.20 0.21 0.21 0.20 0.11 0.10 0.11 15 1 0.20 0.21 -0.20 0.00 0.01 -0.01 0.23 0.24 -0.23 16 1 -0.01 0.00 0.00 0.19 -0.20 0.21 -0.13 0.12 -0.13 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 T2 T2 T2 Frequencies -- 3194.5155 3194.5155 3194.5155 Red. masses -- 1.1088 1.1088 1.1088 Frc consts -- 6.6666 6.6666 6.6666 IR Inten -- 0.7928 0.7928 0.7928 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.02 0.02 0.02 -0.04 0.02 -0.04 0.02 2 1 0.10 -0.11 0.11 0.13 -0.13 0.12 -0.23 0.24 -0.23 3 1 0.13 0.14 -0.14 -0.22 -0.22 0.23 0.12 0.11 -0.12 4 1 0.24 -0.23 -0.23 -0.11 0.11 0.10 -0.13 0.12 0.13 5 6 -0.04 0.02 -0.02 -0.02 -0.02 -0.04 0.02 -0.04 -0.02 6 1 0.12 -0.12 -0.13 -0.12 0.12 0.11 -0.23 0.24 0.23 7 1 0.10 0.11 0.11 0.24 0.24 0.25 0.12 0.11 0.12 8 1 0.23 -0.22 0.22 0.14 -0.14 0.13 -0.13 0.12 -0.13 9 6 -0.04 -0.02 0.02 0.02 -0.02 -0.04 -0.02 -0.04 -0.02 10 1 0.25 0.24 -0.24 -0.11 -0.11 0.10 0.12 0.11 -0.12 11 1 0.11 0.12 0.12 0.13 0.13 0.12 0.22 0.24 0.22 12 1 0.13 -0.14 -0.14 -0.22 0.22 0.23 -0.13 0.12 0.12 13 6 -0.04 -0.02 -0.02 -0.02 0.02 -0.04 -0.02 -0.04 0.02 14 1 0.23 0.22 0.22 0.14 0.14 0.13 0.12 0.11 0.12 15 1 0.13 0.14 -0.14 -0.11 -0.11 0.10 0.23 0.24 -0.22 16 1 0.10 -0.10 0.10 0.23 -0.23 0.25 -0.13 0.12 -0.13 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 7 and mass 14.00307 Molecular mass: 74.09697 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 390.84609 390.84609 390.84609 X 0.98328 0.18209 0.00000 Y -0.18209 0.98328 0.00000 Z 0.00000 0.00000 1.00000 This molecule is a spherical top. Rotational symmetry number 12. Rotational temperatures (Kelvin) 0.22161 0.22161 0.22161 Rotational constants (GHZ): 4.61752 4.61752 4.61752 Zero-point vibrational energy 431059.2 (Joules/Mol) 103.02563 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 271.34 421.12 421.12 421.12 520.69 (Kelvin) 520.69 656.52 656.52 656.52 1058.87 1353.66 1353.66 1353.66 1550.82 1550.82 1550.82 1704.36 1704.36 1878.66 1878.66 1878.66 2094.21 2094.21 2094.21 2140.13 2140.13 2140.13 2161.32 2161.32 2175.19 2204.72 2204.72 2204.72 4442.18 4442.18 4442.18 4454.11 4587.90 4587.90 4587.90 4589.18 4589.18 4596.19 4596.19 4596.19 Zero-point correction= 0.164182 (Hartree/Particle) Thermal correction to Energy= 0.170802 Thermal correction to Enthalpy= 0.171746 Thermal correction to Gibbs Free Energy= 0.137634 Sum of electronic and zero-point Energies= -214.017102 Sum of electronic and thermal Energies= -214.010482 Sum of electronic and thermal Enthalpies= -214.009538 Sum of electronic and thermal Free Energies= -214.043650 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.180 24.807 71.795 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.824 Rotational 0.889 2.981 20.655 Vibrational 105.402 18.846 12.316 Vibration 1 0.633 1.856 2.242 Vibration 2 0.688 1.687 1.458 Vibration 3 0.688 1.687 1.458 Vibration 4 0.688 1.687 1.458 Vibration 5 0.736 1.551 1.114 Vibration 6 0.736 1.551 1.114 Vibration 7 0.815 1.347 0.777 Vibration 8 0.815 1.347 0.777 Vibration 9 0.815 1.347 0.777 Q Log10(Q) Ln(Q) Total Bot 0.493184D-63 -63.306991 -145.769734 Total V=0 0.162642D+13 12.211232 28.117401 Vib (Bot) 0.269885D-74 -74.568821 -171.701055 Vib (Bot) 1 0.106178D+01 0.026036 0.059951 Vib (Bot) 2 0.652397D+00 -0.185488 -0.427103 Vib (Bot) 3 0.652397D+00 -0.185488 -0.427103 Vib (Bot) 4 0.652397D+00 -0.185488 -0.427103 Vib (Bot) 5 0.505833D+00 -0.295993 -0.681548 Vib (Bot) 6 0.505833D+00 -0.295993 -0.681548 Vib (Bot) 7 0.373889D+00 -0.427257 -0.983796 Vib (Bot) 8 0.373889D+00 -0.427257 -0.983796 Vib (Bot) 9 0.373889D+00 -0.427257 -0.983796 Vib (V=0) 0.890025D+01 0.949402 2.186079 Vib (V=0) 1 0.167362D+01 0.223657 0.514989 Vib (V=0) 2 0.132196D+01 0.121219 0.279117 Vib (V=0) 3 0.132196D+01 0.121219 0.279117 Vib (V=0) 4 0.132196D+01 0.121219 0.279117 Vib (V=0) 5 0.121124D+01 0.083231 0.191647 Vib (V=0) 6 0.121124D+01 0.083231 0.191647 Vib (V=0) 7 0.112433D+01 0.050895 0.117191 Vib (V=0) 8 0.112433D+01 0.050895 0.117191 Vib (V=0) 9 0.112433D+01 0.050895 0.117191 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250701D+08 7.399156 17.037186 Rotational 0.728910D+04 3.862674 8.894135 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002484 -0.000002484 -0.000002484 2 1 0.000000602 0.000003831 0.000000602 3 1 0.000000602 0.000000602 0.000003831 4 1 0.000003831 0.000000602 0.000000602 5 6 0.000002484 0.000002484 -0.000002484 6 1 -0.000000602 -0.000003831 0.000000602 7 1 -0.000000602 -0.000000602 0.000003831 8 1 -0.000003831 -0.000000602 0.000000602 9 6 0.000002484 -0.000002484 0.000002484 10 1 -0.000003831 0.000000602 -0.000000602 11 1 -0.000000602 0.000003831 -0.000000602 12 1 -0.000000602 0.000000602 -0.000003831 13 6 -0.000002484 0.000002484 0.000002484 14 1 0.000003831 -0.000000602 -0.000000602 15 1 0.000000602 -0.000003831 -0.000000602 16 1 0.000000602 -0.000000602 -0.000003831 17 7 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003831 RMS 0.000002253 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004419 RMS 0.000002330 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00172 0.00397 0.00397 0.00397 0.04780 Eigenvalues --- 0.04780 0.04780 0.04872 0.04872 0.04872 Eigenvalues --- 0.04946 0.04946 0.05241 0.05241 0.05241 Eigenvalues --- 0.12622 0.12622 0.12622 0.13305 0.13305 Eigenvalues --- 0.14410 0.16792 0.16792 0.16792 0.18182 Eigenvalues --- 0.18182 0.18182 0.19941 0.19941 0.29190 Eigenvalues --- 0.29190 0.29190 0.33023 0.35049 0.35049 Eigenvalues --- 0.35049 0.35143 0.35143 0.35244 0.35244 Eigenvalues --- 0.35244 0.35633 0.35633 0.35633 0.35726 Angle between quadratic step and forces= 22.50 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001893 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.56D-08 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06012 0.00000 0.00000 0.00000 0.00000 2.06011 R2 2.06012 0.00000 0.00000 0.00000 0.00000 2.06011 R3 2.06012 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.85240 0.00000 0.00000 0.00000 0.00000 2.85241 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 2.85240 0.00000 0.00000 0.00000 0.00000 2.85241 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 2.85240 0.00000 0.00000 0.00000 0.00000 2.85241 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 2.85240 0.00000 0.00000 0.00000 0.00000 2.85241 A1 1.92075 0.00000 0.00000 -0.00002 -0.00002 1.92073 A2 1.92075 0.00000 0.00000 -0.00002 -0.00002 1.92073 A3 1.90041 0.00000 0.00000 0.00002 0.00002 1.90043 A4 1.92075 0.00000 0.00000 -0.00002 -0.00002 1.92073 A5 1.90041 0.00000 0.00000 0.00002 0.00002 1.90043 A6 1.90041 0.00000 0.00000 0.00002 0.00002 1.90043 A7 1.92075 0.00000 0.00000 -0.00002 -0.00002 1.92073 A8 1.92075 0.00000 0.00000 -0.00002 -0.00002 1.92073 A9 1.90041 0.00000 0.00000 0.00002 0.00002 1.90043 A10 1.92075 0.00000 0.00000 -0.00002 -0.00002 1.92073 A11 1.90041 0.00000 0.00000 0.00002 0.00002 1.90043 A12 1.90041 0.00000 0.00000 0.00002 0.00002 1.90043 A13 1.92075 0.00000 0.00000 -0.00002 -0.00002 1.92073 A14 1.92075 0.00000 0.00000 -0.00002 -0.00002 1.92073 A15 1.90041 0.00000 0.00000 0.00002 0.00002 1.90043 A16 1.92075 0.00000 0.00000 -0.00002 -0.00002 1.92073 A17 1.90041 0.00000 0.00000 0.00002 0.00002 1.90043 A18 1.90041 0.00000 0.00000 0.00002 0.00002 1.90043 A19 1.92075 0.00000 0.00000 -0.00002 -0.00002 1.92073 A20 1.92075 0.00000 0.00000 -0.00002 -0.00002 1.92073 A21 1.90041 0.00000 0.00000 0.00002 0.00002 1.90043 A22 1.92075 0.00000 0.00000 -0.00002 -0.00002 1.92073 A23 1.90041 0.00000 0.00000 0.00002 0.00002 1.90043 A24 1.90041 0.00000 0.00000 0.00002 0.00002 1.90043 A25 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A26 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A27 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A28 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A29 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D6 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D7 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D8 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D11 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D15 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D16 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D17 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D19 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D24 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D25 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D26 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D30 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D31 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D34 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D35 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000004 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000041 0.000060 YES RMS Displacement 0.000019 0.000040 YES Predicted change in Energy=-1.052665D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0902 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0902 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0902 -DE/DX = 0.0 ! ! R4 R(1,17) 1.5094 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0902 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0902 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0902 -DE/DX = 0.0 ! ! R8 R(5,17) 1.5094 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0902 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0902 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0902 -DE/DX = 0.0 ! ! R12 R(9,17) 1.5094 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0902 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0902 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0902 -DE/DX = 0.0 ! ! R16 R(13,17) 1.5094 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.0508 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.0508 -DE/DX = 0.0 ! ! A3 A(2,1,17) 108.8852 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.0508 -DE/DX = 0.0 ! ! A5 A(3,1,17) 108.8852 -DE/DX = 0.0 ! ! A6 A(4,1,17) 108.8852 -DE/DX = 0.0 ! ! A7 A(6,5,7) 110.0508 -DE/DX = 0.0 ! ! A8 A(6,5,8) 110.0508 -DE/DX = 0.0 ! ! A9 A(6,5,17) 108.8852 -DE/DX = 0.0 ! ! A10 A(7,5,8) 110.0508 -DE/DX = 0.0 ! ! A11 A(7,5,17) 108.8852 -DE/DX = 0.0 ! ! A12 A(8,5,17) 108.8852 -DE/DX = 0.0 ! ! A13 A(10,9,11) 110.0508 -DE/DX = 0.0 ! ! A14 A(10,9,12) 110.0508 -DE/DX = 0.0 ! ! A15 A(10,9,17) 108.8852 -DE/DX = 0.0 ! ! A16 A(11,9,12) 110.0508 -DE/DX = 0.0 ! ! A17 A(11,9,17) 108.8852 -DE/DX = 0.0 ! ! A18 A(12,9,17) 108.8852 -DE/DX = 0.0 ! ! A19 A(14,13,15) 110.0508 -DE/DX = 0.0 ! ! A20 A(14,13,16) 110.0508 -DE/DX = 0.0 ! ! A21 A(14,13,17) 108.8852 -DE/DX = 0.0 ! ! A22 A(15,13,16) 110.0508 -DE/DX = 0.0 ! ! A23 A(15,13,17) 108.8852 -DE/DX = 0.0 ! ! A24 A(16,13,17) 108.8852 -DE/DX = 0.0 ! ! A25 A(1,17,5) 109.4712 -DE/DX = 0.0 ! ! A26 A(1,17,9) 109.4712 -DE/DX = 0.0 ! ! A27 A(1,17,13) 109.4712 -DE/DX = 0.0 ! ! A28 A(5,17,9) 109.4712 -DE/DX = 0.0 ! ! A29 A(5,17,13) 109.4712 -DE/DX = 0.0 ! ! A30 A(9,17,13) 109.4712 -DE/DX = 0.0 ! ! D1 D(2,1,17,5) 60.0 -DE/DX = 0.0 ! ! D2 D(2,1,17,9) 180.0 -DE/DX = 0.0 ! ! D3 D(2,1,17,13) -60.0 -DE/DX = 0.0 ! ! D4 D(3,1,17,5) 180.0 -DE/DX = 0.0 ! ! D5 D(3,1,17,9) -60.0 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) 60.0 -DE/DX = 0.0 ! ! D7 D(4,1,17,5) -60.0 -DE/DX = 0.0 ! ! D8 D(4,1,17,9) 60.0 -DE/DX = 0.0 ! ! D9 D(4,1,17,13) 180.0 -DE/DX = 0.0 ! ! D10 D(6,5,17,1) 60.0 -DE/DX = 0.0 ! ! D11 D(6,5,17,9) -60.0 -DE/DX = 0.0 ! ! D12 D(6,5,17,13) 180.0 -DE/DX = 0.0 ! ! D13 D(7,5,17,1) 180.0 -DE/DX = 0.0 ! ! D14 D(7,5,17,9) 60.0 -DE/DX = 0.0 ! ! D15 D(7,5,17,13) -60.0 -DE/DX = 0.0 ! ! D16 D(8,5,17,1) -60.0 -DE/DX = 0.0 ! ! D17 D(8,5,17,9) 180.0 -DE/DX = 0.0 ! ! D18 D(8,5,17,13) 60.0 -DE/DX = 0.0 ! ! D19 D(10,9,17,1) 60.0 -DE/DX = 0.0 ! ! D20 D(10,9,17,5) 180.0 -DE/DX = 0.0 ! ! D21 D(10,9,17,13) -60.0 -DE/DX = 0.0 ! ! D22 D(11,9,17,1) 180.0 -DE/DX = 0.0 ! ! D23 D(11,9,17,5) -60.0 -DE/DX = 0.0 ! ! D24 D(11,9,17,13) 60.0 -DE/DX = 0.0 ! ! D25 D(12,9,17,1) -60.0 -DE/DX = 0.0 ! ! D26 D(12,9,17,5) 60.0 -DE/DX = 0.0 ! ! D27 D(12,9,17,13) 180.0 -DE/DX = 0.0 ! ! D28 D(14,13,17,1) 180.0 -DE/DX = 0.0 ! ! D29 D(14,13,17,5) 60.0 -DE/DX = 0.0 ! ! D30 D(14,13,17,9) -60.0 -DE/DX = 0.0 ! ! D31 D(15,13,17,1) -60.0 -DE/DX = 0.0 ! ! D32 D(15,13,17,5) 180.0 -DE/DX = 0.0 ! ! D33 D(15,13,17,9) 60.0 -DE/DX = 0.0 ! ! D34 D(16,13,17,1) 60.0 -DE/DX = 0.0 ! ! D35 D(16,13,17,5) -60.0 -DE/DX = 0.0 ! ! D36 D(16,13,17,9) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-270|Freq|RB3LYP|6-31G(d,p)|C4H12N1(1+)|YZ13 712|09-Feb-2015|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3 LYP/6-31G(d,p) Freq||Molecule Name||1,1|C,0.8714682965,0.8714682965,0. 8714682965|H,1.4962911966,0.2329897736,1.4962911966|H,1.4962911966,1.4 962911966,0.2329897736|H,0.2329897736,1.4962911966,1.4962911966|C,-0.8 714682965,-0.8714682965,0.8714682965|H,-1.4962911966,-0.2329897736,1.4 962911966|H,-1.4962911966,-1.4962911966,0.2329897736|H,-0.2329897736,- 1.4962911966,1.4962911966|C,-0.8714682965,0.8714682965,-0.8714682965|H ,-0.2329897736,1.4962911966,-1.4962911966|H,-1.4962911966,0.2329897736 ,-1.4962911966|H,-1.4962911966,1.4962911966,-0.2329897736|C,0.87146829 65,-0.8714682965,-0.8714682965|H,0.2329897736,-1.4962911966,-1.4962911 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0,0.00000383,0.,0.,0.|||@ "WOULD YOU TELL ME PLEASE, WHICH WAY I OUGHT TO WALK FROM HERE?" "THAT DEPENDS A GREAT DEAL ON WHERE YOU WANT TO GO," SAID THE CAT. "I DON'T MUCH CARE WHERE -- ", SAID ALICE. "THEN IT DOESN'T MATTER WHICH WAY YOU WALK," SAID THE CAT. -- LEWIS CARROLL Job cpu time: 0 days 0 hours 1 minutes 19.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 09 14:19:07 2015.