Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3476. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 18-Nov-2013 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\pk1811\complabyr3\project\nch34_freq.chk Default route: MaxDisk=10GB -------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity int=ultrafine scf=conver=9 -------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,6=9,38=5,98=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; 1/10=4,30=1/3; 99//99; --------------------- [N(CH3)4)]+ frequency --------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0.87147 0.87147 0.87147 H 1.49631 1.49631 0.23301 H 0.23301 1.49631 1.49631 H 1.49631 0.23301 1.49631 C -0.87147 -0.87147 0.87147 H -1.49631 -0.23301 1.49631 H -1.49631 -1.49631 0.23301 H -0.23301 -1.49631 1.49631 C 0.87147 -0.87147 -0.87147 H 0.23301 -1.49631 -1.49631 H 1.49631 -0.23301 -1.49631 H 1.49631 -1.49631 -0.23301 N 0. 0. 0. C -0.87147 0.87147 -0.87147 H -1.49631 1.49631 -0.23301 H -0.23301 1.49631 -1.49631 H -1.49631 0.23301 -1.49631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. 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 0.871472 0.871472 0.871472 2 1 0 1.496306 1.496306 0.233014 3 1 0 0.233014 1.496306 1.496306 4 1 0 1.496306 0.233014 1.496306 5 6 0 -0.871472 -0.871472 0.871472 6 1 0 -1.496306 -0.233014 1.496306 7 1 0 -1.496306 -1.496306 0.233014 8 1 0 -0.233014 -1.496306 1.496306 9 6 0 0.871472 -0.871472 -0.871472 10 1 0 0.233014 -1.496306 -1.496306 11 1 0 1.496306 -0.233014 -1.496306 12 1 0 1.496306 -1.496306 -0.233014 13 7 0 0.000000 0.000000 0.000000 14 6 0 -0.871472 0.871472 -0.871472 15 1 0 -1.496306 1.496306 -0.233014 16 1 0 -0.233014 1.496306 -1.496306 17 1 0 -1.496306 0.233014 -1.496306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090167 0.000000 3 H 1.090167 1.786565 0.000000 4 H 1.090167 1.786565 1.786565 0.000000 5 C 2.464895 3.408867 2.686388 2.686388 0.000000 6 H 2.686388 3.679970 2.445628 3.028681 1.090167 7 H 3.408867 4.232192 3.679970 3.679970 1.090167 8 H 2.686388 3.679970 3.028681 2.445628 1.090167 9 C 2.464895 2.686388 3.408867 2.686388 2.464895 10 H 3.408867 3.679970 4.232192 3.679970 2.686388 11 H 2.686388 2.445628 3.679970 3.028681 3.408867 12 H 2.686388 3.028681 3.679970 2.445628 2.686388 13 N 1.509434 2.128887 2.128887 2.128887 1.509434 14 C 2.464895 2.686388 2.686388 3.408867 2.464895 15 H 2.686388 3.028681 2.445628 3.679970 2.686388 16 H 2.686388 2.445628 3.028681 3.679970 3.408867 17 H 3.408867 3.679970 3.679970 4.232192 2.686388 6 7 8 9 10 6 H 0.000000 7 H 1.786565 0.000000 8 H 1.786565 1.786565 0.000000 9 C 3.408867 2.686388 2.686388 0.000000 10 H 3.679970 2.445628 3.028681 1.090167 0.000000 11 H 4.232192 3.679970 3.679970 1.090167 1.786565 12 H 3.679970 3.028681 2.445628 1.090167 1.786565 13 N 2.128887 2.128887 2.128887 1.509434 2.128887 14 C 2.686388 2.686388 3.408867 2.464895 2.686388 15 H 2.445628 3.028681 3.679970 3.408867 3.679970 16 H 3.679970 3.679970 4.232192 2.686388 3.028681 17 H 3.028681 2.445628 3.679970 2.686388 2.445628 11 12 13 14 15 11 H 0.000000 12 H 1.786565 0.000000 13 N 2.128887 2.128887 0.000000 14 C 2.686388 3.408867 1.509434 0.000000 15 H 3.679970 4.232192 2.128887 1.090167 0.000000 16 H 2.445628 3.679970 2.128887 1.090167 1.786565 17 H 3.028681 3.679970 2.128887 1.090167 1.786565 16 17 16 H 0.000000 17 H 1.786565 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 0.871472 0.871472 0.871472 2 1 0 1.496306 1.496306 0.233014 3 1 0 0.233014 1.496306 1.496306 4 1 0 1.496306 0.233014 1.496306 5 6 0 -0.871472 -0.871472 0.871472 6 1 0 -1.496306 -0.233014 1.496306 7 1 0 -1.496306 -1.496306 0.233014 8 1 0 -0.233014 -1.496306 1.496306 9 6 0 0.871472 -0.871472 -0.871472 10 1 0 0.233014 -1.496306 -1.496306 11 1 0 1.496306 -0.233014 -1.496306 12 1 0 1.496306 -1.496306 -0.233014 13 7 0 0.000000 0.000000 0.000000 14 6 0 -0.871472 0.871472 -0.871472 15 1 0 -1.496306 1.496306 -0.233014 16 1 0 -0.233014 1.496306 -1.496306 17 1 0 -1.496306 0.233014 -1.496306 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174639 4.6174639 4.6174639 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 213.0905602671 Hartrees. NAtoms= 17 NActive= 17 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 5.45D-03 NBF= 36 33 33 33 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 36 33 33 33 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (A1) (T2) (T2) (T2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=52778489. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.181284210 A.U. after 12 cycles NFock= 12 Conv=0.78D-09 -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 4.51D-03. 12 vectors produced by pass 4 Test12= 2.00D-14 8.33D-09 XBig12= 2.12D-06 6.38D-04. 12 vectors produced by pass 5 Test12= 2.00D-14 8.33D-09 XBig12= 7.76D-09 2.58D-05. 11 vectors produced by pass 6 Test12= 2.00D-14 8.33D-09 XBig12= 2.13D-11 1.09D-06. 3 vectors produced by pass 7 Test12= 2.00D-14 8.33D-09 XBig12= 6.68D-14 4.48D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-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 0.29165 0.29165 0.29165 0.29679 Alpha virt. eigenvalues -- 0.29679 0.37131 0.44841 0.44841 0.44841 Alpha virt. eigenvalues -- 0.54825 0.54825 0.54825 0.62478 0.62478 Alpha virt. eigenvalues -- 0.62478 0.67852 0.67852 0.67852 0.67966 Alpha virt. eigenvalues -- 0.73001 0.73116 0.73116 0.73116 0.73826 Alpha virt. eigenvalues -- 0.73826 0.77916 0.77916 0.77916 1.03589 Alpha virt. eigenvalues -- 1.03589 1.27498 1.27498 1.27498 1.30286 Alpha virt. eigenvalues -- 1.30286 1.30286 1.58818 1.61881 1.61881 Alpha virt. eigenvalues -- 1.61881 1.63907 1.63907 1.69278 1.69278 Alpha virt. eigenvalues -- 1.69278 1.82224 1.82224 1.82224 1.83658 Alpha virt. eigenvalues -- 1.86854 1.86854 1.86854 1.90599 1.91316 Alpha virt. eigenvalues -- 1.91316 1.91316 1.92360 1.92360 2.10498 Alpha virt. eigenvalues -- 2.10498 2.10498 2.21824 2.21824 2.21824 Alpha virt. eigenvalues -- 2.40726 2.40726 2.44140 2.44140 2.44140 Alpha virt. eigenvalues -- 2.47230 2.47836 2.47836 2.47836 2.66407 Alpha virt. eigenvalues -- 2.66407 2.66407 2.71266 2.71266 2.75274 Alpha virt. eigenvalues -- 2.75274 2.75274 2.95985 3.03762 3.03762 Alpha virt. eigenvalues -- 3.03762 3.20522 3.20522 3.20522 3.23327 Alpha virt. eigenvalues -- 3.23327 3.23327 3.32448 3.32448 3.96322 Alpha virt. eigenvalues -- 4.31130 4.33174 4.33174 4.33174 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928666 0.390122 0.390122 0.390122 -0.045920 -0.002990 2 H 0.390122 0.499900 -0.023035 -0.023035 0.003863 0.000010 3 H 0.390122 -0.023035 0.499900 -0.023035 -0.002990 0.003156 4 H 0.390122 -0.023035 -0.023035 0.499900 -0.002990 -0.000389 5 C -0.045920 0.003863 -0.002990 -0.002990 4.928666 0.390122 6 H -0.002990 0.000010 0.003156 -0.000389 0.390122 0.499900 7 H 0.003863 -0.000192 0.000010 0.000010 0.390122 -0.023035 8 H -0.002990 0.000010 -0.000389 0.003156 0.390122 -0.023035 9 C -0.045920 -0.002990 0.003863 -0.002990 -0.045920 0.003863 10 H 0.003863 0.000010 -0.000192 0.000010 -0.002990 0.000010 11 H -0.002990 0.003156 0.000010 -0.000389 0.003863 -0.000192 12 H -0.002990 -0.000389 0.000010 0.003156 -0.002990 0.000010 13 N 0.240668 -0.028842 -0.028842 -0.028842 0.240668 -0.028842 14 C -0.045920 -0.002990 -0.002990 0.003863 -0.045920 -0.002990 15 H -0.002990 -0.000389 0.003156 0.000010 -0.002990 0.003156 16 H -0.002990 0.003156 -0.000389 0.000010 0.003863 0.000010 17 H 0.003863 0.000010 0.000010 -0.000192 -0.002990 -0.000389 7 8 9 10 11 12 1 C 0.003863 -0.002990 -0.045920 0.003863 -0.002990 -0.002990 2 H -0.000192 0.000010 -0.002990 0.000010 0.003156 -0.000389 3 H 0.000010 -0.000389 0.003863 -0.000192 0.000010 0.000010 4 H 0.000010 0.003156 -0.002990 0.000010 -0.000389 0.003156 5 C 0.390122 0.390122 -0.045920 -0.002990 0.003863 -0.002990 6 H -0.023035 -0.023035 0.003863 0.000010 -0.000192 0.000010 7 H 0.499900 -0.023035 -0.002990 0.003156 0.000010 -0.000389 8 H -0.023035 0.499900 -0.002990 -0.000389 0.000010 0.003156 9 C -0.002990 -0.002990 4.928666 0.390122 0.390122 0.390122 10 H 0.003156 -0.000389 0.390122 0.499900 -0.023035 -0.023035 11 H 0.000010 0.000010 0.390122 -0.023035 0.499900 -0.023035 12 H -0.000389 0.003156 0.390122 -0.023035 -0.023035 0.499900 13 N -0.028842 -0.028842 0.240668 -0.028842 -0.028842 -0.028842 14 C -0.002990 0.003863 -0.045920 -0.002990 -0.002990 0.003863 15 H -0.000389 0.000010 0.003863 0.000010 0.000010 -0.000192 16 H 0.000010 -0.000192 -0.002990 -0.000389 0.003156 0.000010 17 H 0.003156 0.000010 -0.002990 0.003156 -0.000389 0.000010 13 14 15 16 17 1 C 0.240668 -0.045920 -0.002990 -0.002990 0.003863 2 H -0.028842 -0.002990 -0.000389 0.003156 0.000010 3 H -0.028842 -0.002990 0.003156 -0.000389 0.000010 4 H -0.028842 0.003863 0.000010 0.000010 -0.000192 5 C 0.240668 -0.045920 -0.002990 0.003863 -0.002990 6 H -0.028842 -0.002990 0.003156 0.000010 -0.000389 7 H -0.028842 -0.002990 -0.000389 0.000010 0.003156 8 H -0.028842 0.003863 0.000010 -0.000192 0.000010 9 C 0.240668 -0.045920 0.003863 -0.002990 -0.002990 10 H -0.028842 -0.002990 0.000010 -0.000389 0.003156 11 H -0.028842 -0.002990 0.000010 0.003156 -0.000389 12 H -0.028842 0.003863 -0.000192 0.000010 0.000010 13 N 6.780572 0.240668 -0.028842 -0.028842 -0.028842 14 C 0.240668 4.928666 0.390122 0.390122 0.390122 15 H -0.028842 0.390122 0.499900 -0.023035 -0.023035 16 H -0.028842 0.390122 -0.023035 0.499900 -0.023035 17 H -0.028842 0.390122 -0.023035 -0.023035 0.499900 Mulliken charges: 1 1 C -0.195586 2 H 0.181623 3 H 0.181623 4 H 0.181623 5 C -0.195586 6 H 0.181623 7 H 0.181623 8 H 0.181623 9 C -0.195586 10 H 0.181623 11 H 0.181623 12 H 0.181623 13 N -0.397135 14 C -0.195586 15 H 0.181623 16 H 0.181623 17 H 0.181623 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349284 5 C 0.349284 9 C 0.349284 13 N -0.397135 14 C 0.349284 APT charges: 1 1 C 0.190825 2 H 0.049949 3 H 0.049949 4 H 0.049949 5 C 0.190825 6 H 0.049949 7 H 0.049949 8 H 0.049949 9 C 0.190825 10 H 0.049949 11 H 0.049949 12 H 0.049949 13 N -0.362694 14 C 0.190825 15 H 0.049949 16 H 0.049949 17 H 0.049949 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.340673 5 C 0.340673 9 C 0.340673 13 N -0.362694 14 C 0.340673 Electronic spatial extent (au): = 447.1163 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.8381 YY= -25.8381 ZZ= -25.8381 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.9843 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.0922 YYYY= -181.0922 ZZZZ= -181.0922 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= 2.130905602671D+02 E-N=-9.116417070084D+02 KE= 2.120120230723D+02 Symmetry A KE= 8.621764770664D+01 Symmetry B1 KE= 4.193145845521D+01 Symmetry B2 KE= 4.193145845521D+01 Symmetry B3 KE= 4.193145845521D+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 --- 0.0007 0.0011 0.0013 21.5288 21.5288 21.5288 Low frequencies --- 188.5488 292.6546 292.6546 Diagonal vibrational polarizability: 1.3980179 1.3980179 1.3980179 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 -- 188.5488 292.6537 292.6537 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 0.00 0.02 0.00 0.02 -0.01 2 1 -0.20 0.20 0.00 -0.17 0.16 0.04 -0.25 0.25 -0.02 3 1 0.00 -0.20 0.20 -0.03 -0.17 0.17 -0.01 -0.22 0.22 4 1 0.20 0.00 -0.20 0.13 -0.01 -0.13 0.25 0.03 -0.25 5 6 0.00 0.00 0.00 -0.02 0.00 -0.02 0.00 0.02 0.01 6 1 -0.20 0.00 -0.20 0.13 -0.01 0.13 0.25 0.03 0.25 7 1 0.20 -0.20 0.00 -0.16 0.16 -0.04 -0.25 0.26 0.02 8 1 0.00 0.20 0.20 -0.03 -0.17 -0.17 -0.01 -0.22 -0.22 9 6 0.00 0.00 0.00 0.02 0.00 0.01 0.00 -0.02 0.02 10 1 0.00 0.20 -0.20 0.03 -0.25 0.25 0.01 0.13 -0.13 11 1 0.20 0.00 0.20 -0.22 0.01 -0.22 0.17 -0.03 0.17 12 1 -0.20 -0.20 0.00 0.26 0.25 0.02 -0.16 -0.17 0.04 13 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.02 0.00 -0.01 0.00 -0.02 -0.02 15 1 0.20 0.20 0.00 0.25 0.25 -0.02 -0.16 -0.16 -0.04 16 1 0.00 -0.20 -0.20 0.03 -0.24 -0.25 0.01 0.13 0.13 17 1 -0.20 0.00 0.20 -0.22 0.01 0.22 0.17 -0.03 -0.17 4 5 6 T1 E E Frequencies -- 292.6537 361.8909 361.8909 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 -0.02 0.02 0.00 -0.12 0.12 0.00 -0.07 -0.07 0.14 2 1 0.18 -0.18 0.00 -0.17 0.17 0.00 0.01 0.01 0.30 3 1 -0.03 0.21 -0.21 -0.26 0.08 -0.09 -0.15 -0.15 0.14 4 1 -0.21 0.03 0.21 -0.08 0.26 0.09 -0.15 -0.15 0.14 5 6 0.02 -0.02 0.00 0.12 -0.12 0.00 0.07 0.07 0.14 6 1 0.22 -0.03 0.21 0.08 -0.26 0.09 0.15 0.15 0.14 7 1 -0.18 0.18 0.00 0.17 -0.17 0.00 -0.01 -0.01 0.30 8 1 0.03 -0.22 -0.21 0.26 -0.08 -0.09 0.15 0.15 0.14 9 6 0.02 0.02 0.00 -0.12 -0.12 0.00 -0.07 0.07 -0.14 10 1 0.03 0.21 -0.21 -0.26 -0.08 0.09 -0.15 0.15 -0.14 11 1 0.21 0.03 0.21 -0.08 -0.26 -0.09 -0.15 0.15 -0.14 12 1 -0.18 -0.18 0.00 -0.17 -0.17 0.00 0.01 -0.01 -0.30 13 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.02 -0.02 0.00 0.12 0.12 0.00 0.07 -0.07 -0.14 15 1 0.18 0.18 0.00 0.17 0.17 0.00 -0.01 0.01 -0.30 16 1 -0.03 -0.22 -0.21 0.26 0.08 0.09 0.15 -0.15 -0.14 17 1 -0.22 -0.03 0.21 0.08 0.26 -0.09 0.15 -0.15 -0.14 7 8 9 T2 T2 T2 Frequencies -- 456.2970 456.2970 456.2970 Red. masses -- 2.3671 2.3671 2.3671 Frc consts -- 0.2904 0.2904 0.2904 IR Inten -- 0.2514 0.2514 0.2514 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.07 -0.15 0.09 -0.09 0.00 -0.11 -0.11 0.02 2 1 -0.13 -0.13 -0.28 0.17 -0.17 0.00 -0.01 -0.01 0.23 3 1 0.01 0.01 -0.15 0.30 -0.03 0.14 -0.20 -0.21 0.03 4 1 0.01 0.01 -0.15 0.03 -0.30 -0.14 -0.21 -0.20 0.03 5 6 -0.06 -0.06 0.16 0.09 -0.09 0.00 0.11 0.11 0.02 6 1 0.02 0.02 0.15 0.03 -0.30 0.14 0.21 0.20 0.03 7 1 -0.13 -0.13 0.29 0.17 -0.17 0.00 0.01 0.01 0.22 8 1 0.02 0.02 0.15 0.30 -0.03 -0.14 0.20 0.21 0.03 9 6 0.09 0.09 0.00 -0.06 0.06 0.15 0.11 -0.11 0.02 10 1 0.30 0.02 -0.14 0.02 -0.02 0.15 0.20 -0.21 0.03 11 1 0.03 0.30 0.14 0.02 -0.02 0.15 0.21 -0.20 0.03 12 1 0.17 0.17 0.00 -0.13 0.13 0.28 0.00 -0.01 0.22 13 7 -0.11 -0.10 0.00 -0.10 0.11 0.00 0.00 0.00 -0.15 14 6 0.09 0.09 0.00 -0.06 0.06 -0.15 -0.11 0.11 0.02 15 1 0.17 0.17 0.00 -0.13 0.13 -0.28 -0.01 0.00 0.22 16 1 0.30 0.03 0.14 0.02 -0.02 -0.15 -0.20 0.21 0.03 17 1 0.02 0.30 -0.14 0.02 -0.02 -0.15 -0.21 0.20 0.03 10 11 12 A1 T2 T2 Frequencies -- 735.9327 940.8221 940.8221 Red. masses -- 4.0039 2.6870 2.6870 Frc consts -- 1.2776 1.4013 1.4013 IR Inten -- 0.0000 21.7756 21.7756 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.15 0.15 -0.07 -0.07 0.00 0.12 0.12 0.15 2 1 0.15 0.15 0.14 -0.23 -0.23 -0.30 0.03 0.03 -0.03 3 1 0.14 0.15 0.15 0.12 0.14 -0.01 0.11 0.15 0.11 4 1 0.15 0.14 0.15 0.14 0.12 -0.01 0.15 0.11 0.11 5 6 -0.15 -0.15 0.15 0.12 0.12 -0.08 0.07 0.07 -0.12 6 1 -0.15 -0.14 0.15 -0.03 -0.04 -0.06 0.20 0.16 -0.09 7 1 -0.15 -0.15 0.14 0.21 0.21 -0.24 -0.10 -0.10 0.19 8 1 -0.14 -0.15 0.15 -0.04 -0.03 -0.06 0.16 0.20 -0.09 9 6 0.15 -0.15 -0.15 0.08 -0.11 -0.04 -0.07 -0.01 0.01 10 1 0.14 -0.15 -0.15 -0.01 0.04 -0.10 0.27 -0.15 -0.20 11 1 0.15 -0.14 -0.15 -0.12 0.15 0.03 -0.11 0.22 0.22 12 1 0.15 -0.15 -0.14 0.24 -0.19 -0.27 0.02 0.15 0.08 13 7 0.00 0.00 0.00 -0.05 -0.05 0.23 -0.16 -0.16 -0.07 14 6 -0.15 0.15 -0.15 -0.11 0.08 -0.04 -0.01 -0.07 0.01 15 1 -0.15 0.15 -0.14 -0.19 0.24 -0.27 0.15 0.02 0.08 16 1 -0.14 0.15 -0.15 0.15 -0.12 0.03 0.22 -0.11 0.22 17 1 -0.15 0.14 -0.15 0.04 -0.01 -0.10 -0.15 0.27 -0.20 13 14 15 T2 T1 T1 Frequencies -- 940.8221 1077.8601 1077.8601 Red. masses -- 2.6870 1.1940 1.1940 Frc consts -- 1.4013 0.8173 0.8173 IR Inten -- 21.7756 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 0.00 0.04 0.02 -0.06 -0.02 0.04 -0.02 2 1 -0.09 0.09 0.00 0.20 0.24 0.31 0.13 -0.01 0.08 3 1 -0.26 -0.14 -0.22 -0.20 -0.24 -0.04 0.11 0.01 0.15 4 1 0.14 0.26 0.22 -0.20 -0.11 0.04 -0.13 -0.20 -0.15 5 6 0.04 -0.04 0.00 0.04 0.02 0.06 -0.02 0.04 0.02 6 1 0.14 0.26 -0.22 -0.20 -0.11 -0.04 -0.13 -0.20 0.15 7 1 -0.09 0.09 0.00 0.20 0.24 -0.31 0.13 -0.01 -0.08 8 1 -0.26 -0.14 0.22 -0.20 -0.24 0.04 0.11 0.01 -0.15 9 6 -0.10 0.10 0.14 -0.04 -0.02 -0.02 0.02 -0.04 0.06 10 1 -0.14 0.19 0.10 0.20 -0.13 -0.15 -0.11 0.20 -0.04 11 1 -0.19 0.14 0.10 -0.01 0.11 0.15 -0.24 0.20 0.04 12 1 0.04 -0.04 -0.12 0.01 0.13 0.08 0.24 -0.20 -0.31 13 7 0.17 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.10 0.10 -0.14 -0.04 -0.02 0.02 0.02 -0.04 -0.06 15 1 0.04 -0.04 0.12 0.01 0.13 -0.08 0.24 -0.20 0.31 16 1 -0.14 0.19 -0.10 0.20 -0.13 0.15 -0.11 0.20 0.04 17 1 -0.19 0.14 -0.10 -0.01 0.11 -0.15 -0.24 0.20 -0.04 16 17 18 T1 E E Frequencies -- 1077.8601 1184.5724 1184.5725 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 0.05 0.00 -0.03 -0.03 0.07 0.06 -0.06 0.00 2 1 0.11 -0.11 0.00 -0.20 -0.20 -0.25 -0.11 0.11 0.00 3 1 0.23 0.11 0.22 0.12 0.19 0.00 -0.21 -0.11 -0.23 4 1 -0.11 -0.23 -0.22 0.19 0.12 0.00 0.11 0.21 0.23 5 6 0.05 -0.05 0.00 0.03 0.03 0.07 -0.06 0.06 0.00 6 1 0.11 0.23 -0.22 -0.19 -0.12 0.00 -0.11 -0.21 0.23 7 1 -0.11 0.11 0.00 0.20 0.20 -0.25 0.11 -0.11 0.00 8 1 -0.23 -0.11 0.22 -0.12 -0.19 0.00 0.21 0.11 -0.23 9 6 0.05 0.05 0.00 -0.03 0.03 -0.07 0.06 0.06 0.00 10 1 -0.23 0.11 0.22 0.12 -0.19 0.00 -0.21 0.11 0.23 11 1 0.11 -0.23 -0.22 0.19 -0.12 0.00 0.11 -0.21 -0.23 12 1 -0.11 -0.11 0.00 -0.20 0.20 0.25 -0.11 -0.11 0.00 13 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.05 -0.05 0.00 0.03 -0.03 -0.07 -0.06 -0.06 0.00 15 1 0.11 0.11 0.00 0.20 -0.20 0.25 0.11 0.11 0.00 16 1 0.23 -0.11 0.22 -0.12 0.19 0.00 0.21 -0.11 0.23 17 1 -0.11 0.23 -0.22 -0.19 0.12 0.00 -0.11 0.21 -0.23 19 20 21 T2 T2 T2 Frequencies -- 1305.7221 1305.7221 1305.7221 Red. masses -- 2.0679 2.0679 2.0679 Frc consts -- 2.0772 2.0772 2.0772 IR Inten -- 1.0816 1.0816 1.0816 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.08 0.00 0.03 0.03 -0.10 -0.05 -0.05 -0.01 2 1 0.21 -0.21 0.00 0.20 0.20 0.24 -0.06 -0.06 -0.03 3 1 0.20 0.08 0.28 -0.09 -0.26 0.07 0.09 0.10 -0.02 4 1 -0.08 -0.20 -0.28 -0.26 -0.09 0.07 0.10 0.09 -0.02 5 6 -0.08 0.08 0.00 0.00 0.00 -0.09 -0.06 -0.06 -0.04 6 1 -0.08 -0.20 0.28 0.17 0.03 0.05 0.22 0.12 0.05 7 1 0.21 -0.21 0.00 -0.14 -0.14 0.19 -0.16 -0.16 0.15 8 1 0.20 0.08 -0.28 0.03 0.17 0.05 0.12 0.22 0.05 9 6 -0.06 0.06 -0.02 0.01 0.03 -0.09 -0.08 -0.07 -0.03 10 1 0.11 -0.17 0.04 0.01 -0.20 0.14 0.21 -0.13 -0.25 11 1 0.17 -0.11 0.04 0.24 -0.12 -0.01 -0.01 0.18 0.29 12 1 -0.11 0.11 0.09 -0.22 0.11 0.21 0.15 0.25 0.06 13 7 0.16 -0.16 0.00 -0.04 -0.04 0.21 0.15 0.15 0.06 14 6 -0.06 0.06 0.02 0.03 0.01 -0.09 -0.07 -0.08 -0.03 15 1 -0.11 0.11 -0.09 0.11 -0.22 0.21 0.25 0.15 0.06 16 1 0.11 -0.17 -0.04 -0.12 0.24 -0.01 0.18 -0.01 0.29 17 1 0.17 -0.11 -0.04 -0.20 0.01 0.14 -0.13 0.21 -0.25 22 23 24 T2 T2 T2 Frequencies -- 1455.5487 1455.5487 1455.5487 Red. masses -- 1.1442 1.1442 1.1442 Frc consts -- 1.4282 1.4282 1.4282 IR Inten -- 5.4626 5.4626 5.4626 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.05 0.00 0.00 0.00 0.03 0.03 0.02 2 1 0.17 0.17 0.35 0.02 -0.02 0.00 -0.10 -0.10 -0.21 3 1 0.35 0.15 0.17 0.01 0.00 0.02 -0.22 -0.12 -0.09 4 1 0.15 0.35 0.17 0.00 -0.01 -0.02 -0.12 -0.22 -0.09 5 6 -0.04 -0.04 0.04 0.00 0.00 0.00 -0.03 -0.03 0.03 6 1 0.14 0.32 -0.16 0.00 -0.01 0.02 0.14 0.26 -0.11 7 1 0.16 0.16 -0.33 0.02 -0.02 0.00 0.11 0.11 -0.25 8 1 0.32 0.14 -0.16 0.01 0.00 -0.02 0.26 0.14 -0.11 9 6 0.01 0.00 0.00 0.04 -0.04 -0.05 -0.03 0.03 0.03 10 1 -0.02 0.00 0.02 -0.33 0.15 0.17 0.24 -0.13 -0.10 11 1 -0.01 0.00 -0.01 -0.15 0.33 0.17 0.13 -0.24 -0.10 12 1 -0.03 -0.01 0.01 -0.16 0.16 0.34 0.10 -0.11 -0.23 13 7 -0.03 -0.03 0.00 0.03 -0.03 0.00 0.00 0.00 0.04 14 6 0.00 0.01 0.00 0.04 -0.04 0.05 0.03 -0.03 0.03 15 1 -0.01 -0.03 0.01 -0.16 0.16 -0.34 -0.11 0.10 -0.23 16 1 0.00 -0.01 -0.01 -0.33 0.15 -0.17 -0.24 0.13 -0.10 17 1 0.00 -0.02 0.02 -0.15 0.33 -0.17 -0.13 0.24 -0.10 25 26 27 T1 T1 T1 Frequencies -- 1487.4684 1487.4684 1487.4684 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 -0.02 0.02 0.00 0.02 0.01 -0.03 0.01 -0.02 0.00 2 1 0.23 -0.24 -0.01 -0.13 -0.03 -0.20 -0.18 0.21 0.03 3 1 -0.13 -0.19 0.08 0.13 -0.19 0.29 0.09 0.18 -0.10 4 1 0.16 0.14 -0.04 -0.26 0.07 0.32 -0.10 -0.13 0.00 5 6 0.02 -0.02 0.00 0.01 0.01 0.03 0.01 -0.02 0.00 6 1 -0.21 -0.14 -0.09 -0.23 0.10 -0.31 -0.08 -0.11 0.01 7 1 -0.27 0.26 0.01 -0.09 -0.07 0.20 -0.15 0.17 -0.03 8 1 0.16 0.18 0.05 0.10 -0.22 -0.30 0.07 0.16 0.09 9 6 0.02 0.02 0.00 -0.02 -0.01 0.00 -0.01 0.02 -0.03 10 1 0.13 -0.19 0.09 -0.13 0.11 0.00 -0.09 -0.23 0.31 11 1 -0.16 0.14 -0.04 0.18 -0.10 0.10 0.21 0.11 0.30 12 1 -0.23 -0.25 -0.02 0.21 0.18 -0.03 0.07 -0.10 -0.20 13 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.02 -0.02 0.00 -0.01 -0.01 0.00 -0.01 0.02 0.03 15 1 0.27 0.26 0.02 0.17 0.14 0.03 0.04 -0.13 0.20 16 1 -0.16 0.18 0.05 -0.10 0.08 -0.01 -0.07 -0.26 -0.32 17 1 0.21 -0.14 -0.09 0.15 -0.07 -0.09 0.19 0.13 -0.29 28 29 30 E E A1 Frequencies -- 1502.1958 1502.1958 1511.8347 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 -0.02 0.00 0.01 0.01 -0.02 -0.04 -0.04 -0.04 2 1 -0.25 0.25 0.00 -0.08 -0.08 -0.17 0.11 0.11 0.24 3 1 0.15 0.19 -0.06 0.09 -0.18 0.26 0.24 0.11 0.11 4 1 -0.19 -0.15 0.06 -0.18 0.09 0.26 0.11 0.24 0.11 5 6 -0.02 0.02 0.00 -0.01 -0.01 -0.02 0.04 0.04 -0.04 6 1 0.19 0.15 0.06 0.18 -0.09 0.26 -0.11 -0.24 0.11 7 1 0.25 -0.25 0.00 0.08 0.08 -0.17 -0.11 -0.11 0.24 8 1 -0.15 -0.19 -0.06 -0.09 0.18 0.26 -0.24 -0.11 0.11 9 6 0.02 0.02 0.00 0.01 -0.01 0.02 -0.04 0.04 0.04 10 1 0.15 -0.19 0.06 0.09 0.18 -0.26 0.24 -0.11 -0.11 11 1 -0.19 0.15 -0.06 -0.18 -0.09 -0.26 0.11 -0.24 -0.11 12 1 -0.25 -0.25 0.00 -0.08 0.08 0.17 0.11 -0.11 -0.24 13 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.02 -0.02 0.00 -0.01 0.01 0.02 0.04 -0.04 0.04 15 1 0.25 0.25 0.00 0.08 -0.08 0.17 -0.11 0.11 -0.24 16 1 -0.15 0.19 0.06 -0.09 -0.18 -0.26 -0.24 0.11 -0.11 17 1 0.19 -0.15 -0.06 0.18 0.09 -0.26 -0.11 0.24 -0.11 31 32 33 T2 T2 T2 Frequencies -- 1532.3535 1532.3535 1532.3535 Red. masses -- 1.0581 1.0581 1.0581 Frc consts -- 1.4638 1.4638 1.4638 IR Inten -- 53.3918 53.3918 53.3918 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.00 0.01 0.01 -0.01 0.00 0.00 0.01 2 1 0.29 -0.30 0.00 -0.09 -0.09 -0.20 0.06 0.06 0.12 3 1 -0.20 -0.24 0.06 0.11 -0.17 0.27 -0.05 0.11 -0.15 4 1 0.24 0.20 -0.05 -0.17 0.10 0.27 0.11 -0.05 -0.15 5 6 -0.02 0.02 0.00 -0.01 -0.01 -0.01 0.00 0.00 -0.02 6 1 0.24 0.20 0.06 0.15 -0.10 0.24 0.13 -0.07 0.19 7 1 0.29 -0.29 0.00 0.07 0.08 -0.17 0.07 0.07 -0.15 8 1 -0.20 -0.24 -0.05 -0.09 0.15 0.24 -0.07 0.13 0.19 9 6 0.00 0.00 -0.01 -0.01 0.01 -0.01 -0.02 -0.02 0.00 10 1 -0.06 -0.12 0.18 -0.08 -0.18 0.26 -0.21 0.23 -0.03 11 1 0.12 0.06 0.18 0.14 0.11 0.25 0.25 -0.19 0.07 12 1 0.07 -0.07 -0.14 0.06 -0.11 -0.18 0.30 0.29 -0.01 13 7 -0.04 0.04 0.00 0.00 0.00 -0.05 -0.04 -0.04 0.00 14 6 0.00 0.00 0.01 0.01 -0.01 -0.01 -0.02 -0.02 0.00 15 1 0.07 -0.07 0.14 -0.11 0.06 -0.19 0.29 0.30 -0.01 16 1 -0.06 -0.12 -0.17 0.11 0.14 0.25 -0.19 0.25 0.07 17 1 0.12 0.06 -0.17 -0.18 -0.08 0.26 0.23 -0.21 -0.03 34 35 36 T2 T2 T2 Frequencies -- 3087.4745 3087.4745 3087.4745 Red. masses -- 1.0303 1.0303 1.0303 Frc consts -- 5.7864 5.7864 5.7864 IR Inten -- 1.0659 1.0659 1.0659 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.02 0.00 0.00 0.00 0.01 0.01 0.01 2 1 -0.23 -0.23 0.24 0.00 0.00 0.00 -0.17 -0.17 0.18 3 1 0.25 -0.23 -0.23 0.00 0.00 0.00 0.17 -0.16 -0.16 4 1 -0.23 0.25 -0.23 0.01 -0.01 0.01 -0.16 0.17 -0.16 5 6 0.02 0.02 -0.02 0.00 0.00 0.00 -0.01 -0.01 0.01 6 1 -0.23 0.25 0.23 0.01 -0.01 -0.01 0.16 -0.17 -0.16 7 1 -0.23 -0.23 -0.24 0.01 0.01 0.01 0.17 0.17 0.18 8 1 0.25 -0.23 0.23 0.00 0.00 0.00 -0.17 0.16 -0.16 9 6 0.00 0.00 0.00 0.02 -0.02 -0.02 -0.01 0.01 0.01 10 1 0.01 0.01 0.01 0.24 0.23 0.23 -0.17 -0.16 -0.16 11 1 0.00 0.00 0.00 -0.23 -0.24 0.23 0.16 0.17 -0.16 12 1 0.00 0.00 0.00 -0.23 0.23 -0.24 0.17 -0.17 0.18 13 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.02 -0.02 0.02 0.01 -0.01 0.01 15 1 0.00 0.00 0.00 -0.23 0.23 0.24 -0.17 0.17 0.18 16 1 0.01 0.01 -0.01 0.25 0.23 -0.23 0.17 0.16 -0.16 17 1 0.00 0.00 0.00 -0.23 -0.25 -0.23 -0.16 -0.17 -0.16 37 38 39 A1 T1 T1 Frequencies -- 3095.7643 3188.7442 3188.7442 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 -0.03 -0.02 0.05 0.02 -0.03 0.01 2 1 0.16 0.16 -0.17 0.28 0.28 -0.29 0.06 0.06 -0.06 3 1 -0.17 0.16 0.16 0.17 -0.17 -0.16 -0.11 0.10 0.11 4 1 0.16 -0.17 0.16 -0.12 0.12 -0.11 -0.17 0.17 -0.17 5 6 0.01 0.01 -0.01 -0.03 -0.02 -0.05 0.02 -0.03 -0.01 6 1 -0.16 0.17 0.16 -0.11 0.11 0.10 -0.17 0.18 0.17 7 1 -0.16 -0.16 -0.17 0.28 0.28 0.29 0.06 0.06 0.06 8 1 0.17 -0.16 0.16 0.18 -0.18 0.17 -0.11 0.11 -0.11 9 6 -0.01 0.01 0.01 0.03 0.02 0.01 -0.02 0.03 -0.05 10 1 -0.17 -0.16 -0.16 -0.17 -0.16 -0.16 0.11 0.11 0.10 11 1 0.16 0.17 -0.16 -0.10 -0.11 0.11 -0.17 -0.18 0.16 12 1 0.16 -0.16 0.17 -0.06 0.06 -0.06 0.28 -0.28 0.29 13 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.01 -0.01 0.01 0.03 0.02 -0.01 -0.02 0.03 0.05 15 1 -0.16 0.16 0.17 -0.06 0.06 0.06 0.28 -0.28 -0.29 16 1 0.17 0.16 -0.16 -0.18 -0.17 0.17 0.11 0.12 -0.10 17 1 -0.16 -0.17 -0.16 -0.11 -0.12 -0.12 -0.17 -0.17 -0.16 40 41 42 T1 E E Frequencies -- 3188.7442 3189.6372 3189.6372 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 0.03 0.00 0.02 0.02 -0.04 2 1 0.00 -0.01 0.01 -0.01 0.01 0.00 -0.23 -0.23 0.24 3 1 -0.21 0.20 0.21 0.21 -0.20 -0.20 -0.12 0.12 0.11 4 1 -0.20 0.21 -0.20 0.20 -0.21 0.20 0.12 -0.12 0.11 5 6 -0.03 0.03 0.00 0.03 -0.03 0.00 -0.02 -0.02 -0.04 6 1 0.20 -0.21 -0.20 -0.20 0.21 0.20 -0.12 0.12 0.11 7 1 -0.01 0.00 -0.01 0.01 -0.01 0.00 0.23 0.23 0.24 8 1 0.20 -0.19 0.20 -0.21 0.20 -0.20 0.12 -0.12 0.11 9 6 -0.03 -0.03 0.00 -0.03 -0.03 0.00 0.02 -0.02 0.04 10 1 0.21 0.20 0.21 0.21 0.20 0.20 -0.12 -0.12 -0.11 11 1 0.20 0.21 -0.20 0.20 0.21 -0.20 0.12 0.12 -0.11 12 1 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.23 0.23 -0.24 13 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.03 0.03 0.00 0.03 0.03 0.00 -0.02 0.02 0.04 15 1 0.01 0.00 0.00 0.01 0.01 0.00 0.23 -0.23 -0.24 16 1 -0.20 -0.19 0.20 -0.21 -0.20 0.20 0.12 0.12 -0.11 17 1 -0.20 -0.21 -0.20 -0.20 -0.21 -0.20 -0.12 -0.12 -0.11 43 44 45 T2 T2 T2 Frequencies -- 3194.5061 3194.5061 3194.5061 Red. masses -- 1.1088 1.1088 1.1088 Frc consts -- 6.6666 6.6666 6.6666 IR Inten -- 0.7929 0.7929 0.7929 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.03 0.03 -0.04 0.01 -0.02 -0.02 0.04 2 1 -0.15 -0.16 0.16 0.06 0.05 -0.06 0.23 0.23 -0.24 3 1 -0.16 0.16 0.15 -0.21 0.20 0.21 0.12 -0.12 -0.12 4 1 -0.01 0.01 -0.02 -0.25 0.27 -0.26 -0.12 0.12 -0.11 5 6 0.03 0.00 0.03 0.03 -0.04 -0.01 0.02 0.02 0.04 6 1 -0.01 0.01 0.01 -0.26 0.27 0.26 0.12 -0.12 -0.11 7 1 -0.16 -0.16 -0.17 0.06 0.05 0.06 -0.23 -0.23 -0.24 8 1 -0.17 0.16 -0.16 -0.21 0.20 -0.21 -0.12 0.12 -0.11 9 6 0.04 0.03 0.01 0.00 -0.03 0.03 0.02 -0.02 0.04 10 1 -0.27 -0.26 -0.26 0.01 0.01 0.02 -0.12 -0.12 -0.11 11 1 -0.20 -0.21 0.21 0.16 0.16 -0.15 0.13 0.13 -0.12 12 1 -0.05 0.07 -0.06 -0.16 0.16 -0.16 -0.23 0.23 -0.24 13 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.04 0.03 -0.01 0.00 -0.03 -0.03 -0.02 0.02 0.04 15 1 -0.05 0.06 0.06 -0.16 0.16 0.16 0.23 -0.23 -0.24 16 1 -0.27 -0.25 0.26 0.01 0.01 -0.01 0.13 0.13 -0.12 17 1 -0.20 -0.21 -0.21 0.16 0.16 0.15 -0.12 -0.12 -0.11 ------------------- - 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 7 and mass 14.00307 Atom 14 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Molecular mass: 74.09697 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 390.85118 390.85118 390.85118 X 0.00000 0.80874 -0.58817 Y 0.00000 0.58817 0.80874 Z 1.00000 0.00000 0.00000 This molecule is a spherical top. Rotational symmetry number 12. Rotational temperatures (Kelvin) 0.22160 0.22160 0.22160 Rotational constants (GHZ): 4.61746 4.61746 4.61746 Zero-point vibrational energy 431056.5 (Joules/Mol) 103.02498 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 271.28 421.06 421.06 421.06 520.68 (Kelvin) 520.68 656.51 656.51 656.51 1058.84 1353.63 1353.63 1353.63 1550.80 1550.80 1550.80 1704.33 1704.33 1878.64 1878.64 1878.64 2094.21 2094.21 2094.21 2140.13 2140.13 2140.13 2161.32 2161.32 2175.19 2204.71 2204.71 2204.71 4442.18 4442.18 4442.18 4454.11 4587.89 4587.89 4587.89 4589.17 4589.17 4596.18 4596.18 4596.18 Zero-point correction= 0.164181 (Hartree/Particle) Thermal correction to Energy= 0.170801 Thermal correction to Enthalpy= 0.171745 Thermal correction to Gibbs Free Energy= 0.137632 Sum of electronic and zero-point Energies= -214.017103 Sum of electronic and thermal Energies= -214.010483 Sum of electronic and thermal Enthalpies= -214.009539 Sum of electronic and thermal Free Energies= -214.043652 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.179 24.808 71.797 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 12.317 Vibration 1 0.633 1.856 2.242 Vibration 2 0.688 1.687 1.459 Vibration 3 0.688 1.687 1.459 Vibration 4 0.688 1.687 1.459 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 0.493906D-63 -63.306356 -145.768271 Total V=0 0.162701D+13 12.211391 28.117767 Vib (Bot) 0.270275D-74 -74.568194 -171.699612 Vib (Bot) 1 0.106204D+01 0.026139 0.060188 Vib (Bot) 2 0.652497D+00 -0.185421 -0.426949 Vib (Bot) 3 0.652497D+00 -0.185421 -0.426949 Vib (Bot) 4 0.652497D+00 -0.185421 -0.426949 Vib (Bot) 5 0.505842D+00 -0.295985 -0.681532 Vib (Bot) 6 0.505842D+00 -0.295985 -0.681532 Vib (Bot) 7 0.373897D+00 -0.427248 -0.983776 Vib (Bot) 8 0.373897D+00 -0.427248 -0.983776 Vib (Bot) 9 0.373897D+00 -0.427248 -0.983776 Vib (V=0) 0.890334D+01 0.949553 2.186426 Vib (V=0) 1 0.167385D+01 0.223716 0.515126 Vib (V=0) 2 0.132204D+01 0.121245 0.279177 Vib (V=0) 3 0.132204D+01 0.121245 0.279177 Vib (V=0) 4 0.132204D+01 0.121245 0.279177 Vib (V=0) 5 0.121125D+01 0.083234 0.191652 Vib (V=0) 6 0.121125D+01 0.083234 0.191652 Vib (V=0) 7 0.112434D+01 0.050897 0.117195 Vib (V=0) 8 0.112434D+01 0.050897 0.117195 Vib (V=0) 9 0.112434D+01 0.050897 0.117195 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250701D+08 7.399156 17.037186 Rotational 0.728924D+04 3.862682 8.894155 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000045 0.000000045 0.000000045 2 1 -0.000001150 -0.000001150 0.000000675 3 1 0.000000675 -0.000001150 -0.000001150 4 1 -0.000001150 0.000000675 -0.000001150 5 6 -0.000000045 -0.000000045 0.000000045 6 1 0.000001150 -0.000000675 -0.000001150 7 1 0.000001150 0.000001150 0.000000675 8 1 -0.000000675 0.000001150 -0.000001150 9 6 0.000000045 -0.000000045 -0.000000045 10 1 0.000000675 0.000001150 0.000001150 11 1 -0.000001150 -0.000000675 0.000001150 12 1 -0.000001150 0.000001150 -0.000000675 13 7 0.000000000 0.000000000 0.000000000 14 6 -0.000000045 0.000000045 -0.000000045 15 1 0.000001150 -0.000001150 -0.000000675 16 1 -0.000000675 -0.000001150 0.000001150 17 1 0.000001150 0.000000675 0.000001150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001150 RMS 0.000000854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. 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 --- 0.00136 0.00346 0.00346 0.00346 0.01078 Eigenvalues --- 0.01078 0.01717 0.01717 0.01717 0.05296 Eigenvalues --- 0.06387 0.06387 0.06387 0.06875 0.06875 Eigenvalues --- 0.06875 0.07910 0.07910 0.10824 0.10824 Eigenvalues --- 0.10824 0.11215 0.11215 0.11215 0.13249 Eigenvalues --- 0.13249 0.19577 0.19577 0.19577 0.23929 Eigenvalues --- 0.42171 0.42171 0.42171 0.61838 0.67074 Eigenvalues --- 0.67074 0.67074 0.77908 0.77908 0.77908 Eigenvalues --- 0.90628 0.90628 0.90628 0.94101 0.94101 Angle between quadratic step and forces= 46.56 degrees. ClnCor: largest displacement from symmetrization is 4.23D-12 for atom 10. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 3.14D-16 for atom 1. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.64684 0.00000 0.00000 0.00000 0.00000 1.64684 Y1 1.64684 0.00000 0.00000 0.00000 0.00000 1.64684 Z1 1.64684 0.00000 0.00000 0.00000 0.00000 1.64684 X2 2.82761 0.00000 0.00000 -0.00001 -0.00001 2.82760 Y2 2.82761 0.00000 0.00000 -0.00001 -0.00001 2.82760 Z2 0.44033 0.00000 0.00000 0.00000 0.00000 0.44033 X3 0.44033 0.00000 0.00000 0.00000 0.00000 0.44033 Y3 2.82761 0.00000 0.00000 -0.00001 -0.00001 2.82760 Z3 2.82761 0.00000 0.00000 -0.00001 -0.00001 2.82760 X4 2.82761 0.00000 0.00000 -0.00001 -0.00001 2.82760 Y4 0.44033 0.00000 0.00000 0.00000 0.00000 0.44033 Z4 2.82761 0.00000 0.00000 -0.00001 -0.00001 2.82760 X5 -1.64684 0.00000 0.00000 0.00000 0.00000 -1.64684 Y5 -1.64684 0.00000 0.00000 0.00000 0.00000 -1.64684 Z5 1.64684 0.00000 0.00000 0.00000 0.00000 1.64684 X6 -2.82761 0.00000 0.00000 0.00001 0.00001 -2.82760 Y6 -0.44033 0.00000 0.00000 0.00000 0.00000 -0.44033 Z6 2.82761 0.00000 0.00000 -0.00001 -0.00001 2.82760 X7 -2.82761 0.00000 0.00000 0.00001 0.00001 -2.82760 Y7 -2.82761 0.00000 0.00000 0.00001 0.00001 -2.82760 Z7 0.44033 0.00000 0.00000 0.00000 0.00000 0.44033 X8 -0.44033 0.00000 0.00000 0.00000 0.00000 -0.44033 Y8 -2.82761 0.00000 0.00000 0.00001 0.00001 -2.82760 Z8 2.82761 0.00000 0.00000 -0.00001 -0.00001 2.82760 X9 1.64684 0.00000 0.00000 0.00000 0.00000 1.64684 Y9 -1.64684 0.00000 0.00000 0.00000 0.00000 -1.64684 Z9 -1.64684 0.00000 0.00000 0.00000 0.00000 -1.64684 X10 0.44033 0.00000 0.00000 0.00000 0.00000 0.44033 Y10 -2.82761 0.00000 0.00000 0.00001 0.00001 -2.82760 Z10 -2.82761 0.00000 0.00000 0.00001 0.00001 -2.82760 X11 2.82761 0.00000 0.00000 -0.00001 -0.00001 2.82760 Y11 -0.44033 0.00000 0.00000 0.00000 0.00000 -0.44033 Z11 -2.82761 0.00000 0.00000 0.00001 0.00001 -2.82760 X12 2.82761 0.00000 0.00000 -0.00001 -0.00001 2.82760 Y12 -2.82761 0.00000 0.00000 0.00001 0.00001 -2.82760 Z12 -0.44033 0.00000 0.00000 0.00000 0.00000 -0.44033 X13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X14 -1.64684 0.00000 0.00000 0.00000 0.00000 -1.64684 Y14 1.64684 0.00000 0.00000 0.00000 0.00000 1.64684 Z14 -1.64684 0.00000 0.00000 0.00000 0.00000 -1.64684 X15 -2.82761 0.00000 0.00000 0.00001 0.00001 -2.82760 Y15 2.82761 0.00000 0.00000 -0.00001 -0.00001 2.82760 Z15 -0.44033 0.00000 0.00000 0.00000 0.00000 -0.44033 X16 -0.44033 0.00000 0.00000 0.00000 0.00000 -0.44033 Y16 2.82761 0.00000 0.00000 -0.00001 -0.00001 2.82760 Z16 -2.82761 0.00000 0.00000 0.00001 0.00001 -2.82760 X17 -2.82761 0.00000 0.00000 0.00001 0.00001 -2.82760 Y17 0.44033 0.00000 0.00000 0.00000 0.00000 0.44033 Z17 -2.82761 0.00000 0.00000 0.00001 0.00001 -2.82760 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000009 0.001800 YES RMS Displacement 0.000007 0.001200 YES Predicted change in Energy=-1.014288D-10 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-LAP86|Freq|RB3LYP|6-31G(d,p)|C4H12N1(1+)|PK 1811|18-Nov-2013|0||# freq b3lyp/6-31g(d,p) geom=connectivity int=ultr afine scf=conver=9||[N(CH3)4)]+ frequency||1,1|C,0.871472,0.871472,0.8 71472|H,1.496306,1.496306,0.233014|H,0.233014,1.496306,1.496306|H,1.49 6306,0.233014,1.496306|C,-0.871472,-0.871472,0.871472|H,-1.496306,-0.2 33014,1.496306|H,-1.496306,-1.496306,0.233014|H,-0.233014,-1.496306,1. 496306|C,0.871472,-0.871472,-0.871472|H,0.233014,-1.496306,-1.496306|H ,1.496306,-0.233014,-1.496306|H,1.496306,-1.496306,-0.233014|N,0.,0.,0 .|C,-0.871472,0.871472,-0.871472|H,-1.496306,1.496306,-0.233014|H,-0.2 33014,1.496306,-1.496306|H,-1.496306,0.233014,-1.496306||Version=EM64W -G09RevD.01|State=1-A1|HF=-214.1812842|RMSD=7.761e-010|RMSF=8.543e-007 |ZeroPoint=0.1641808|Thermal=0.1708011|Dipole=0.,0.,0.|DipoleDeriv=0.1 908252,0.120119,0.120119,0.120119,0.1908252,0.120119,0.120119,0.120119 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File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 18 15:04:03 2013.