Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6660. 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 09-May-2019 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\mss3117\Chemistry Year 2\Comp Labs\Inorganic Comp Labs Default route: MaxDisk=10GB ----------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ----------------------------------------------------------------- 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=2,38=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; ----------------- Frequency of NMe4 ----------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0.87155 0.87155 0.87155 H 0.23301 1.49636 1.49636 H 1.49636 0.23301 1.49636 H 1.49636 1.49636 0.23301 C -0.87155 -0.87155 0.87155 H -1.49636 -0.23301 1.49636 H -1.49636 -1.49636 0.23301 H -0.23301 -1.49636 1.49636 C 0.87155 -0.87155 -0.87155 H 0.23301 -1.49636 -1.49636 H 1.49636 -0.23301 -1.49636 H 1.49636 -1.49636 -0.23301 C -0.87155 0.87155 -0.87155 H -0.23301 1.49636 -1.49636 H -1.49636 0.23301 -1.49636 H -1.49636 1.49636 -0.23301 N 0. 0. 0. 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 0.871546 0.871546 0.871546 2 1 0 0.233006 1.496358 1.496358 3 1 0 1.496358 0.233006 1.496358 4 1 0 1.496358 1.496358 0.233006 5 6 0 -0.871546 -0.871546 0.871546 6 1 0 -1.496358 -0.233006 1.496358 7 1 0 -1.496358 -1.496358 0.233006 8 1 0 -0.233006 -1.496358 1.496358 9 6 0 0.871546 -0.871546 -0.871546 10 1 0 0.233006 -1.496358 -1.496358 11 1 0 1.496358 -0.233006 -1.496358 12 1 0 1.496358 -1.496358 -0.233006 13 6 0 -0.871546 0.871546 -0.871546 14 1 0 -0.233006 1.496358 -1.496358 15 1 0 -1.496358 0.233006 -1.496358 16 1 0 -1.496358 1.496358 -0.233006 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090190 0.000000 3 H 1.090190 1.786650 0.000000 4 H 1.090190 1.786650 1.786650 0.000000 5 C 2.465104 2.686521 2.686521 3.409057 0.000000 6 H 2.686521 2.445690 3.028781 3.680096 1.090190 7 H 3.409057 3.680096 3.680096 4.232340 1.090190 8 H 2.686521 3.028781 2.445690 3.680096 1.090190 9 C 2.465104 3.409057 2.686521 2.686521 2.465104 10 H 3.409057 4.232340 3.680096 3.680096 2.686521 11 H 2.686521 3.680096 3.028781 2.445690 3.409057 12 H 2.686521 3.680096 2.445690 3.028781 2.686521 13 C 2.465104 2.686521 3.409057 2.686521 2.465104 14 H 2.686521 3.028781 3.680096 2.445690 3.409057 15 H 3.409057 3.680096 4.232340 3.680096 2.686521 16 H 2.686521 2.445690 3.680096 3.028781 2.686521 17 N 1.509562 2.128959 2.128959 2.128959 1.509562 6 7 8 9 10 6 H 0.000000 7 H 1.786650 0.000000 8 H 1.786650 1.786650 0.000000 9 C 3.409057 2.686521 2.686521 0.000000 10 H 3.680096 2.445690 3.028781 1.090190 0.000000 11 H 4.232340 3.680096 3.680096 1.090190 1.786650 12 H 3.680096 3.028781 2.445690 1.090190 1.786650 13 C 2.686521 2.686521 3.409057 2.465104 2.686521 14 H 3.680096 3.680096 4.232340 2.686521 3.028781 15 H 3.028781 2.445690 3.680096 2.686521 2.445690 16 H 2.445690 3.028781 3.680096 3.409057 3.680096 17 N 2.128959 2.128959 2.128959 1.509562 2.128959 11 12 13 14 15 11 H 0.000000 12 H 1.786650 0.000000 13 C 2.686521 3.409057 0.000000 14 H 2.445690 3.680096 1.090190 0.000000 15 H 3.028781 3.680096 1.090190 1.786650 0.000000 16 H 3.680096 4.232340 1.090190 1.786650 1.786650 17 N 2.128959 2.128959 1.509562 2.128959 2.128959 16 17 16 H 0.000000 17 N 2.128959 0.000000 Stoichiometry C4H12N(1+) Framework group TD[O(N),4C3(C),6SGD(H2)] Deg. of freedom 3 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.871546 0.871546 0.871546 2 1 0 0.233006 1.496358 1.496358 3 1 0 1.496358 0.233006 1.496358 4 1 0 1.496358 1.496358 0.233006 5 6 0 -0.871546 -0.871546 0.871546 6 1 0 -1.496358 -0.233006 1.496358 7 1 0 -1.496358 -1.496358 0.233006 8 1 0 -0.233006 -1.496358 1.496358 9 6 0 0.871546 -0.871546 -0.871546 10 1 0 0.233006 -1.496358 -1.496358 11 1 0 1.496358 -0.233006 -1.496358 12 1 0 1.496358 -1.496358 -0.233006 13 6 0 -0.871546 0.871546 -0.871546 14 1 0 -0.233006 1.496358 -1.496358 15 1 0 -1.496358 0.233006 -1.496358 16 1 0 -1.496358 1.496358 -0.233006 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6168370 4.6168370 4.6168370 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 213.0777049863 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=52778759. 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) = -214.181284165 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= 1.78D+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 4.40D-03. 12 vectors produced by pass 4 Test12= 2.00D-14 8.33D-09 XBig12= 2.13D-06 6.39D-04. 12 vectors produced by pass 5 Test12= 2.00D-14 8.33D-09 XBig12= 7.76D-09 2.59D-05. 12 vectors produced by pass 6 Test12= 2.00D-14 8.33D-09 XBig12= 2.13D-11 1.12D-06. 3 vectors produced by pass 7 Test12= 2.00D-14 8.33D-09 XBig12= 6.67D-14 4.51D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 87 with 12 vectors. Isotropic polarizability for W= 0.000000 47.62 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 -- -14.64878 -10.41436 -10.41436 -10.41436 -10.41434 Alpha occ. eigenvalues -- -1.19636 -0.92552 -0.92552 -0.92552 -0.80743 Alpha occ. eigenvalues -- -0.69891 -0.69891 -0.69891 -0.62246 -0.62246 Alpha occ. eigenvalues -- -0.58035 -0.58035 -0.58035 -0.57932 -0.57932 Alpha occ. eigenvalues -- -0.57932 Alpha virt. eigenvalues -- -0.13305 -0.06866 -0.06664 -0.06664 -0.06664 Alpha virt. eigenvalues -- -0.02633 -0.02633 -0.02633 -0.01160 -0.01160 Alpha virt. eigenvalues -- -0.00429 -0.00429 -0.00429 0.03886 0.03886 Alpha virt. eigenvalues -- 0.03886 0.29164 0.29164 0.29164 0.29679 Alpha virt. eigenvalues -- 0.29679 0.37125 0.44839 0.44839 0.44839 Alpha virt. eigenvalues -- 0.54824 0.54824 0.54824 0.62477 0.62477 Alpha virt. eigenvalues -- 0.62477 0.67851 0.67851 0.67851 0.67959 Alpha virt. eigenvalues -- 0.72999 0.73116 0.73116 0.73116 0.73827 Alpha virt. eigenvalues -- 0.73827 0.77915 0.77915 0.77915 1.03590 Alpha virt. eigenvalues -- 1.03590 1.27491 1.27491 1.27491 1.30284 Alpha virt. eigenvalues -- 1.30284 1.30284 1.58810 1.61871 1.61871 Alpha virt. eigenvalues -- 1.61871 1.63909 1.63909 1.69273 1.69273 Alpha virt. eigenvalues -- 1.69273 1.82221 1.82221 1.82221 1.83656 Alpha virt. eigenvalues -- 1.86845 1.86845 1.86845 1.90598 1.91310 Alpha virt. eigenvalues -- 1.91310 1.91310 1.92349 1.92349 2.10500 Alpha virt. eigenvalues -- 2.10500 2.10500 2.21824 2.21824 2.21824 Alpha virt. eigenvalues -- 2.40722 2.40722 2.44136 2.44136 2.44136 Alpha virt. eigenvalues -- 2.47214 2.47826 2.47826 2.47826 2.66401 Alpha virt. eigenvalues -- 2.66401 2.66401 2.71255 2.71255 2.75259 Alpha virt. eigenvalues -- 2.75259 2.75259 2.95979 3.03759 3.03759 Alpha virt. eigenvalues -- 3.03759 3.20517 3.20517 3.20517 3.23322 Alpha virt. eigenvalues -- 3.23322 3.23322 3.32434 3.32434 3.96302 Alpha virt. eigenvalues -- 4.31122 4.33170 4.33170 4.33170 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928632 0.390117 0.390117 0.390117 -0.045902 -0.002989 2 H 0.390117 0.499903 -0.023033 -0.023033 -0.002989 0.003156 3 H 0.390117 -0.023033 0.499903 -0.023033 -0.002989 -0.000389 4 H 0.390117 -0.023033 -0.023033 0.499903 0.003861 0.000010 5 C -0.045902 -0.002989 -0.002989 0.003861 4.928632 0.390117 6 H -0.002989 0.003156 -0.000389 0.000010 0.390117 0.499903 7 H 0.003861 0.000010 0.000010 -0.000192 0.390117 -0.023033 8 H -0.002989 -0.000389 0.003156 0.000010 0.390117 -0.023033 9 C -0.045902 0.003861 -0.002989 -0.002989 -0.045902 0.003861 10 H 0.003861 -0.000192 0.000010 0.000010 -0.002989 0.000010 11 H -0.002989 0.000010 -0.000389 0.003156 0.003861 -0.000192 12 H -0.002989 0.000010 0.003156 -0.000389 -0.002989 0.000010 13 C -0.045902 -0.002989 0.003861 -0.002989 -0.045902 -0.002989 14 H -0.002989 -0.000389 0.000010 0.003156 0.003861 0.000010 15 H 0.003861 0.000010 -0.000192 0.000010 -0.002989 -0.000389 16 H -0.002989 0.003156 0.000010 -0.000389 -0.002989 0.003156 17 N 0.240630 -0.028842 -0.028842 -0.028842 0.240630 -0.028842 7 8 9 10 11 12 1 C 0.003861 -0.002989 -0.045902 0.003861 -0.002989 -0.002989 2 H 0.000010 -0.000389 0.003861 -0.000192 0.000010 0.000010 3 H 0.000010 0.003156 -0.002989 0.000010 -0.000389 0.003156 4 H -0.000192 0.000010 -0.002989 0.000010 0.003156 -0.000389 5 C 0.390117 0.390117 -0.045902 -0.002989 0.003861 -0.002989 6 H -0.023033 -0.023033 0.003861 0.000010 -0.000192 0.000010 7 H 0.499903 -0.023033 -0.002989 0.003156 0.000010 -0.000389 8 H -0.023033 0.499903 -0.002989 -0.000389 0.000010 0.003156 9 C -0.002989 -0.002989 4.928632 0.390117 0.390117 0.390117 10 H 0.003156 -0.000389 0.390117 0.499903 -0.023033 -0.023033 11 H 0.000010 0.000010 0.390117 -0.023033 0.499903 -0.023033 12 H -0.000389 0.003156 0.390117 -0.023033 -0.023033 0.499903 13 C -0.002989 0.003861 -0.045902 -0.002989 -0.002989 0.003861 14 H 0.000010 -0.000192 -0.002989 -0.000389 0.003156 0.000010 15 H 0.003156 0.000010 -0.002989 0.003156 -0.000389 0.000010 16 H -0.000389 0.000010 0.003861 0.000010 0.000010 -0.000192 17 N -0.028842 -0.028842 0.240630 -0.028842 -0.028842 -0.028842 13 14 15 16 17 1 C -0.045902 -0.002989 0.003861 -0.002989 0.240630 2 H -0.002989 -0.000389 0.000010 0.003156 -0.028842 3 H 0.003861 0.000010 -0.000192 0.000010 -0.028842 4 H -0.002989 0.003156 0.000010 -0.000389 -0.028842 5 C -0.045902 0.003861 -0.002989 -0.002989 0.240630 6 H -0.002989 0.000010 -0.000389 0.003156 -0.028842 7 H -0.002989 0.000010 0.003156 -0.000389 -0.028842 8 H 0.003861 -0.000192 0.000010 0.000010 -0.028842 9 C -0.045902 -0.002989 -0.002989 0.003861 0.240630 10 H -0.002989 -0.000389 0.003156 0.000010 -0.028842 11 H -0.002989 0.003156 -0.000389 0.000010 -0.028842 12 H 0.003861 0.000010 0.000010 -0.000192 -0.028842 13 C 4.928632 0.390117 0.390117 0.390117 0.240630 14 H 0.390117 0.499903 -0.023033 -0.023033 -0.028842 15 H 0.390117 -0.023033 0.499903 -0.023033 -0.028842 16 H 0.390117 -0.023033 -0.023033 0.499903 -0.028842 17 N 0.240630 -0.028842 -0.028842 -0.028842 6.780791 Mulliken charges: 1 1 C -0.195557 2 H 0.181620 3 H 0.181620 4 H 0.181620 5 C -0.195557 6 H 0.181620 7 H 0.181620 8 H 0.181620 9 C -0.195557 10 H 0.181620 11 H 0.181620 12 H 0.181620 13 C -0.195557 14 H 0.181620 15 H 0.181620 16 H 0.181620 17 N -0.397214 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349303 5 C 0.349303 9 C 0.349303 13 C 0.349303 17 N -0.397214 APT charges: 1 1 C 0.190857 2 H 0.049940 3 H 0.049940 4 H 0.049940 5 C 0.190857 6 H 0.049940 7 H 0.049940 8 H 0.049940 9 C 0.190857 10 H 0.049940 11 H 0.049940 12 H 0.049940 13 C 0.190857 14 H 0.049940 15 H 0.049940 16 H 0.049940 17 N -0.362711 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 -0.362711 Electronic spatial extent (au): = 447.1620 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= -25.8378 YY= -25.8378 ZZ= -25.8378 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= 0.9835 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.1135 YYYY= -181.1135 ZZZZ= -181.1135 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.9904 XXZZ= -53.9904 YYZZ= -53.9904 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.130777049863D+02 E-N=-9.116158178061D+02 KE= 2.120109001368D+02 Symmetry A KE= 8.621757041824D+01 Symmetry B1 KE= 4.193110990619D+01 Symmetry B2 KE= 4.193110990619D+01 Symmetry B3 KE= 4.193110990619D+01 Exact polarizability: 47.618 0.000 47.618 0.000 0.000 47.618 Approx polarizability: 63.545 0.000 63.545 0.000 0.000 63.545 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 --- -0.0005 0.0008 0.0010 22.7103 22.7103 22.7103 Low frequencies --- 189.1567 292.9980 292.9980 Diagonal vibrational polarizability: 1.3985368 1.3985368 1.3985368 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 -- 189.1567 292.9968 292.9968 Red. masses -- 1.0078 1.0331 1.0331 Frc consts -- 0.0212 0.0523 0.0523 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 -0.01 -0.01 0.00 -0.01 0.01 2 1 0.00 -0.20 0.20 0.04 0.00 0.00 0.00 -0.30 0.30 3 1 0.20 0.00 -0.20 0.03 -0.02 -0.02 0.28 -0.02 -0.28 4 1 -0.20 0.20 0.00 0.02 -0.02 -0.02 -0.28 0.28 0.02 5 6 0.00 0.00 0.00 0.00 0.01 0.01 -0.02 0.01 -0.01 6 1 -0.20 0.00 -0.20 -0.28 0.02 -0.28 -0.02 0.02 -0.02 7 1 0.20 -0.20 0.00 0.28 -0.28 0.02 -0.03 0.02 -0.02 8 1 0.00 0.20 0.20 0.00 0.30 0.30 -0.04 0.00 0.00 9 6 0.00 0.00 0.00 -0.02 -0.01 -0.01 0.00 -0.01 0.01 10 1 0.00 0.20 -0.20 -0.04 0.00 0.00 0.00 -0.30 0.30 11 1 0.20 0.00 0.20 -0.03 -0.02 -0.02 -0.28 -0.02 -0.28 12 1 -0.20 -0.20 0.00 -0.02 -0.02 -0.02 0.28 0.28 0.02 13 6 0.00 0.00 0.00 0.00 0.01 0.01 0.02 0.01 -0.01 14 1 0.00 -0.20 -0.20 0.00 0.30 0.30 0.04 0.00 0.00 15 1 -0.20 0.00 0.20 0.28 0.02 -0.28 0.02 0.02 -0.02 16 1 0.20 0.20 0.00 -0.28 -0.28 0.02 0.03 0.02 -0.02 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 -- 292.9968 361.8868 361.8868 Red. masses -- 1.0331 2.3481 2.3481 Frc consts -- 0.0523 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 0.00 -0.12 0.12 0.14 -0.07 -0.07 2 1 0.00 0.18 -0.18 0.00 -0.17 0.17 0.30 0.01 0.01 3 1 -0.21 -0.03 0.21 -0.09 -0.26 0.08 0.14 -0.15 -0.15 4 1 0.21 -0.22 0.03 0.09 -0.08 0.26 0.14 -0.15 -0.15 5 6 0.00 -0.02 -0.02 0.00 0.12 0.12 -0.14 0.07 -0.07 6 1 -0.21 -0.03 -0.22 0.09 0.26 0.08 -0.14 0.15 -0.15 7 1 0.21 -0.22 -0.03 -0.09 0.08 0.26 -0.14 0.15 -0.15 8 1 0.00 0.18 0.18 0.00 0.17 0.17 -0.30 -0.01 0.01 9 6 0.00 0.02 -0.02 0.00 0.12 -0.12 0.14 0.07 0.07 10 1 0.00 -0.18 0.18 0.00 0.17 -0.17 0.30 -0.01 -0.01 11 1 -0.21 0.03 -0.22 -0.09 0.26 -0.08 0.14 0.15 0.15 12 1 0.21 0.21 -0.03 0.09 0.08 -0.26 0.14 0.15 0.15 13 6 0.00 0.02 0.02 0.00 -0.12 -0.12 -0.14 -0.07 0.07 14 1 0.00 -0.18 -0.18 0.00 -0.17 -0.17 -0.30 0.01 -0.01 15 1 -0.21 0.03 0.21 0.09 -0.26 -0.08 -0.14 -0.15 0.15 16 1 0.21 0.21 0.03 -0.09 -0.08 -0.26 -0.14 -0.15 0.15 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 -- 456.2873 456.2873 456.2873 Red. masses -- 2.3676 2.3676 2.3676 Frc consts -- 0.2904 0.2904 0.2904 IR Inten -- 0.2528 0.2528 0.2528 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.09 0.09 0.16 0.04 0.04 -0.01 -0.12 -0.12 2 1 -0.01 -0.17 0.17 0.32 0.12 0.13 0.16 -0.03 -0.03 3 1 -0.15 -0.30 0.03 0.15 -0.06 -0.05 0.00 -0.19 -0.20 4 1 0.14 -0.02 0.30 0.16 -0.06 -0.05 0.00 -0.20 -0.19 5 6 0.15 0.07 -0.06 0.01 -0.11 -0.07 0.02 -0.09 0.13 6 1 0.16 -0.01 0.01 -0.13 -0.33 0.02 0.06 -0.14 0.21 7 1 0.15 -0.01 0.02 0.15 -0.07 -0.25 0.00 -0.20 0.25 8 1 0.28 0.13 -0.13 0.05 -0.16 -0.17 0.22 0.03 0.04 9 6 0.00 -0.09 0.09 -0.15 0.08 0.09 0.05 0.10 0.10 10 1 0.01 -0.17 0.17 -0.23 0.12 0.13 0.27 -0.02 -0.02 11 1 0.15 -0.30 0.02 -0.14 0.02 0.03 0.06 0.20 0.21 12 1 -0.14 -0.03 0.30 -0.15 0.03 0.03 0.06 0.21 0.20 13 6 -0.16 0.07 -0.06 0.00 -0.07 -0.11 0.02 0.13 -0.09 14 1 -0.28 0.13 -0.12 0.04 -0.16 -0.17 0.22 0.04 0.03 15 1 -0.16 -0.01 0.02 0.14 -0.25 -0.06 0.00 0.25 -0.20 16 1 -0.15 -0.02 0.02 -0.14 0.02 -0.33 0.06 0.21 -0.14 17 7 0.00 0.10 -0.11 -0.03 0.11 0.10 -0.15 -0.02 -0.02 10 11 12 A1 T2 T2 Frequencies -- 735.6677 940.5673 940.5673 Red. masses -- 4.0048 2.6885 2.6885 Frc consts -- 1.2770 1.4013 1.4013 IR Inten -- 0.0000 21.7845 21.7845 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.15 0.15 0.12 0.14 0.14 0.00 0.04 -0.04 2 1 0.14 0.15 0.15 0.13 0.14 0.14 0.00 -0.09 0.09 3 1 0.15 0.14 0.15 0.09 0.04 0.06 -0.22 -0.26 -0.13 4 1 0.15 0.15 0.14 0.09 0.06 0.03 0.22 0.14 0.26 5 6 -0.15 -0.15 0.15 0.03 0.05 -0.10 -0.14 -0.10 0.10 6 1 -0.15 -0.14 0.15 0.18 0.11 -0.03 -0.10 -0.14 0.19 7 1 -0.15 -0.15 0.14 -0.12 -0.15 0.23 -0.10 -0.19 0.14 8 1 -0.14 -0.15 0.15 0.21 0.23 -0.11 0.12 0.04 -0.03 9 6 0.15 -0.15 -0.15 -0.07 -0.01 -0.01 0.00 0.04 -0.04 10 1 0.14 -0.15 -0.15 0.29 -0.19 -0.19 0.00 -0.09 0.09 11 1 0.15 -0.14 -0.15 -0.04 0.16 0.19 0.22 -0.26 -0.13 12 1 0.15 -0.15 -0.14 -0.04 0.19 0.16 -0.22 0.14 0.26 13 6 -0.15 0.15 -0.15 0.03 -0.10 0.04 0.14 -0.10 0.10 14 1 -0.14 0.15 -0.15 0.21 -0.11 0.23 -0.12 0.04 -0.04 15 1 -0.15 0.14 -0.15 -0.12 0.23 -0.16 0.10 -0.14 0.19 16 1 -0.15 0.15 -0.14 0.18 -0.03 0.11 0.10 -0.19 0.14 17 7 0.00 0.00 0.00 -0.17 -0.11 -0.11 0.00 0.17 -0.17 13 14 15 T2 T1 T1 Frequencies -- 940.5673 1077.8854 1077.8854 Red. masses -- 2.6885 1.1940 1.1940 Frc consts -- 1.4013 0.8173 0.8173 IR Inten -- 21.7845 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.01 0.01 -0.06 0.04 0.02 -0.01 -0.02 0.04 2 1 -0.28 -0.18 -0.18 0.31 0.21 0.24 0.07 0.13 -0.02 3 1 0.05 0.16 0.20 -0.04 -0.19 -0.24 0.15 0.12 0.02 4 1 0.05 0.19 0.16 0.03 -0.21 -0.12 -0.15 -0.13 -0.19 5 6 -0.03 -0.10 0.04 0.01 -0.04 -0.02 -0.06 0.02 -0.04 6 1 0.14 0.25 -0.16 0.15 0.19 -0.13 0.03 -0.12 0.21 7 1 -0.19 -0.04 0.13 -0.15 -0.02 0.12 -0.04 -0.24 0.19 8 1 -0.19 -0.09 0.22 -0.07 0.02 0.13 0.31 0.24 -0.21 9 6 -0.13 0.14 0.14 0.06 0.04 0.02 0.01 -0.02 0.04 10 1 -0.10 0.13 0.13 -0.31 0.21 0.24 -0.07 0.13 -0.02 11 1 -0.10 0.05 0.08 0.04 -0.19 -0.24 -0.15 0.12 0.02 12 1 -0.10 0.08 0.05 -0.03 -0.21 -0.12 0.15 -0.13 -0.19 13 6 -0.03 0.04 -0.10 -0.01 -0.04 -0.02 0.06 0.02 -0.04 14 1 -0.19 0.22 -0.09 0.07 0.02 0.13 -0.31 0.24 -0.21 15 1 -0.19 0.14 -0.04 -0.15 0.19 -0.13 -0.03 -0.12 0.21 16 1 0.14 -0.16 0.25 0.15 -0.02 0.12 0.04 -0.24 0.19 17 7 0.16 -0.12 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 T1 E E Frequencies -- 1077.8854 1184.5854 1184.5854 Red. masses -- 1.1940 1.3048 1.3048 Frc consts -- 0.8173 1.0787 1.0787 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.05 -0.07 0.03 0.03 0.00 0.06 -0.06 2 1 0.00 0.11 -0.11 0.25 0.20 0.20 0.00 -0.11 0.11 3 1 0.22 0.23 0.11 0.00 -0.12 -0.19 -0.23 -0.21 -0.11 4 1 -0.22 -0.11 -0.23 0.00 -0.19 -0.12 0.23 0.11 0.21 5 6 0.00 -0.05 -0.05 0.07 -0.03 0.03 0.00 -0.06 -0.06 6 1 0.22 0.23 -0.11 0.00 0.12 -0.19 0.23 0.21 -0.11 7 1 -0.22 -0.11 0.23 0.00 0.19 -0.12 -0.23 -0.11 0.21 8 1 0.00 0.11 0.11 -0.25 -0.20 0.20 0.00 0.11 0.11 9 6 0.00 0.05 -0.05 -0.07 -0.03 -0.03 0.00 -0.06 0.06 10 1 0.00 -0.11 0.11 0.25 -0.20 -0.20 0.00 0.11 -0.11 11 1 0.22 -0.23 -0.11 0.00 0.12 0.19 -0.23 0.21 0.11 12 1 -0.22 0.11 0.23 0.00 0.19 0.12 0.23 -0.11 -0.21 13 6 0.00 0.05 0.05 0.07 0.03 -0.03 0.00 0.06 0.06 14 1 0.00 -0.11 -0.11 -0.25 0.20 -0.20 0.00 -0.11 -0.11 15 1 0.22 -0.23 0.11 0.00 -0.12 0.19 0.23 -0.21 0.11 16 1 -0.22 0.11 -0.23 0.00 -0.19 0.12 -0.23 0.11 -0.21 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 -- 1305.6407 1305.6407 1305.6407 Red. masses -- 2.0668 2.0668 2.0668 Frc consts -- 2.0758 2.0758 2.0758 IR Inten -- 1.0821 1.0821 1.0821 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.08 -0.08 0.09 -0.04 -0.04 0.04 0.04 0.04 2 1 0.00 -0.21 0.21 -0.24 -0.21 -0.21 -0.05 -0.01 -0.01 3 1 -0.28 -0.20 -0.08 -0.07 0.12 0.28 -0.01 -0.05 -0.01 4 1 0.28 0.08 0.20 -0.07 0.28 0.12 -0.01 -0.01 -0.05 5 6 -0.02 0.06 -0.06 0.08 -0.05 -0.03 0.05 0.06 0.07 6 1 0.04 -0.11 0.17 0.11 0.17 -0.23 -0.27 -0.13 -0.07 7 1 0.04 -0.17 0.11 -0.22 0.14 0.06 0.19 0.19 -0.21 8 1 0.09 0.11 -0.11 -0.18 -0.02 0.26 -0.13 -0.27 -0.07 9 6 0.00 0.08 -0.08 0.07 -0.02 -0.02 0.07 0.05 0.05 10 1 0.00 -0.21 0.21 -0.13 0.08 0.08 -0.20 0.19 0.19 11 1 0.28 -0.20 -0.08 -0.03 0.01 -0.09 -0.07 -0.13 -0.27 12 1 -0.28 0.08 0.20 -0.03 -0.09 0.01 -0.07 -0.27 -0.13 13 6 0.02 0.06 -0.06 0.08 -0.03 -0.05 0.05 0.07 0.06 14 1 -0.09 0.11 -0.11 -0.18 0.26 -0.02 -0.13 -0.07 -0.27 15 1 -0.04 -0.11 0.17 -0.22 0.06 0.14 0.19 -0.21 0.19 16 1 -0.04 -0.17 0.11 0.11 -0.23 0.17 -0.27 -0.07 -0.13 17 7 0.00 -0.16 0.16 -0.18 0.09 0.09 -0.13 -0.13 -0.13 22 23 24 T2 T2 T2 Frequencies -- 1455.5142 1455.5142 1455.5142 Red. masses -- 1.1442 1.1442 1.1442 Frc consts -- 1.4281 1.4281 1.4281 IR Inten -- 5.4574 5.4574 5.4574 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 0.04 0.04 -0.03 -0.03 -0.03 2 1 0.00 0.02 -0.02 -0.34 -0.16 -0.16 0.23 0.11 0.11 3 1 0.02 0.01 0.00 -0.17 -0.33 -0.15 0.10 0.24 0.13 4 1 -0.02 0.00 -0.01 -0.17 -0.15 -0.33 0.10 0.13 0.24 5 6 0.05 0.04 -0.04 0.00 0.00 0.00 -0.03 -0.03 0.03 6 1 -0.17 -0.33 0.15 0.02 0.01 0.00 0.10 0.24 -0.13 7 1 -0.17 -0.15 0.33 -0.02 0.00 0.01 0.10 0.13 -0.24 8 1 -0.34 -0.16 0.16 0.00 0.02 0.02 0.23 0.10 -0.10 9 6 0.00 0.00 0.00 -0.05 0.04 0.04 -0.03 0.03 0.03 10 1 0.00 0.02 -0.02 0.34 -0.16 -0.16 0.23 -0.10 -0.10 11 1 -0.02 0.01 0.00 0.17 -0.33 -0.15 0.10 -0.24 -0.13 12 1 0.02 0.00 -0.01 0.17 -0.15 -0.33 0.10 -0.13 -0.24 13 6 -0.05 0.04 -0.04 0.00 0.00 0.00 -0.03 0.03 -0.03 14 1 0.34 -0.16 0.16 0.00 0.02 0.02 0.23 -0.11 0.11 15 1 0.17 -0.33 0.15 -0.02 0.01 0.00 0.10 -0.24 0.13 16 1 0.17 -0.15 0.33 0.02 0.00 0.01 0.10 -0.13 0.24 17 7 0.00 0.03 -0.03 0.00 0.03 0.03 -0.04 0.00 0.00 25 26 27 T1 T1 T1 Frequencies -- 1487.4742 1487.4742 1487.4742 Red. masses -- 1.0437 1.0437 1.0437 Frc consts -- 1.3606 1.3606 1.3606 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 0.00 -0.01 0.01 -0.03 0.01 0.01 2 1 0.00 -0.25 0.26 0.00 0.18 -0.18 -0.20 -0.09 -0.08 3 1 -0.07 0.14 0.19 0.05 -0.10 -0.13 0.31 0.10 -0.23 4 1 0.07 -0.19 -0.14 -0.04 0.13 0.10 0.31 -0.23 0.10 5 6 0.00 0.02 0.02 -0.03 0.01 -0.01 0.00 -0.01 -0.01 6 1 -0.07 0.14 -0.19 0.31 0.10 0.23 0.04 -0.10 0.13 7 1 0.07 -0.19 0.14 0.31 -0.23 -0.10 -0.05 0.13 -0.10 8 1 0.00 -0.25 -0.26 -0.20 -0.08 0.09 0.00 0.18 0.18 9 6 0.00 -0.02 0.02 0.00 -0.01 0.01 0.03 0.01 0.01 10 1 0.00 0.25 -0.25 0.00 0.18 -0.18 0.20 -0.09 -0.08 11 1 -0.07 -0.14 -0.19 -0.05 -0.10 -0.14 -0.31 0.10 -0.23 12 1 0.07 0.19 0.14 0.04 0.13 0.10 -0.31 -0.23 0.10 13 6 0.00 -0.02 -0.02 0.03 0.01 -0.01 0.00 -0.01 -0.01 14 1 0.00 0.25 0.25 0.20 -0.08 0.09 0.00 0.18 0.18 15 1 -0.07 -0.14 0.19 -0.31 0.10 0.23 -0.04 -0.10 0.13 16 1 0.07 0.19 -0.14 -0.31 -0.23 -0.10 0.05 0.14 -0.10 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 -- 1502.1963 1502.1963 1511.7853 Red. masses -- 1.0342 1.0342 1.1771 Frc consts -- 1.3750 1.3750 1.5850 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 0.01 0.01 0.04 0.04 0.04 2 1 0.00 0.25 -0.25 -0.17 -0.08 -0.08 -0.24 -0.11 -0.11 3 1 0.06 -0.15 -0.19 0.26 0.09 -0.18 -0.11 -0.24 -0.11 4 1 -0.06 0.19 0.15 0.26 -0.18 0.09 -0.11 -0.11 -0.24 5 6 0.00 0.02 0.02 0.02 -0.01 0.01 -0.04 -0.04 0.04 6 1 -0.06 0.15 -0.19 -0.26 -0.09 -0.18 0.11 0.24 -0.11 7 1 0.06 -0.19 0.15 -0.26 0.18 0.09 0.11 0.11 -0.24 8 1 0.00 -0.25 -0.25 0.17 0.08 -0.08 0.24 0.11 -0.11 9 6 0.00 0.02 -0.02 -0.02 -0.01 -0.01 0.04 -0.04 -0.04 10 1 0.00 -0.25 0.25 -0.17 0.08 0.08 -0.24 0.11 0.11 11 1 0.06 0.15 0.19 0.26 -0.09 0.18 -0.11 0.24 0.11 12 1 -0.06 -0.19 -0.15 0.26 0.18 -0.09 -0.11 0.11 0.24 13 6 0.00 -0.02 -0.02 0.02 0.01 -0.01 -0.04 0.04 -0.04 14 1 0.00 0.25 0.25 0.17 -0.08 0.08 0.24 -0.11 0.11 15 1 -0.06 -0.15 0.19 -0.26 0.09 0.18 0.11 -0.24 0.11 16 1 0.06 0.19 -0.15 -0.26 -0.18 -0.09 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 -- 1532.3393 1532.3393 1532.3393 Red. masses -- 1.0580 1.0580 1.0580 Frc consts -- 1.4637 1.4637 1.4637 IR Inten -- 53.3705 53.3705 53.3705 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.01 0.00 0.02 -0.02 0.01 0.00 0.00 2 1 0.23 0.11 0.11 0.00 -0.29 0.29 0.01 0.01 0.01 3 1 -0.31 -0.11 0.20 -0.05 0.20 0.24 0.00 0.00 0.01 4 1 -0.31 0.20 -0.12 0.05 -0.24 -0.20 0.00 0.01 0.00 5 6 0.01 -0.02 0.00 -0.01 0.00 0.00 -0.01 -0.01 -0.02 6 1 -0.18 -0.19 0.00 0.17 0.06 0.12 0.19 -0.11 0.29 7 1 -0.24 0.27 -0.03 0.17 -0.12 -0.06 0.10 0.11 -0.22 8 1 0.15 0.23 0.09 -0.14 -0.07 0.07 -0.10 0.20 0.29 9 6 0.00 0.01 0.01 0.00 0.02 -0.02 -0.02 -0.01 -0.01 10 1 0.08 -0.03 -0.03 0.00 -0.29 0.29 -0.22 0.10 0.10 11 1 -0.12 0.05 -0.07 0.05 0.20 0.24 0.29 -0.11 0.19 12 1 -0.12 -0.07 0.05 -0.05 -0.24 -0.20 0.29 0.19 -0.11 13 6 0.01 0.00 -0.02 0.01 0.00 0.00 -0.01 -0.02 -0.01 14 1 0.15 0.09 0.23 0.14 -0.07 0.07 -0.10 0.29 0.20 15 1 -0.24 -0.03 0.27 -0.17 0.06 0.12 0.10 -0.22 0.11 16 1 -0.18 0.00 -0.19 -0.17 -0.12 -0.06 0.19 0.29 -0.11 17 7 0.04 -0.02 -0.02 0.00 0.04 -0.04 -0.03 -0.03 -0.03 34 35 36 T2 T2 T2 Frequencies -- 3087.2585 3087.2585 3087.2585 Red. masses -- 1.0303 1.0303 1.0303 Frc consts -- 5.7855 5.7855 5.7855 IR Inten -- 1.0662 1.0662 1.0662 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 -0.02 -0.02 -0.01 -0.01 -0.01 2 1 0.01 0.00 -0.01 -0.24 0.23 0.23 -0.18 0.17 0.17 3 1 -0.01 0.01 -0.01 0.23 -0.24 0.23 0.16 -0.18 0.17 4 1 0.00 0.00 0.00 0.23 0.23 -0.24 0.16 0.17 -0.18 5 6 0.02 0.02 -0.02 0.00 0.00 0.00 -0.01 -0.01 0.01 6 1 -0.23 0.24 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 0.16 0.16 0.17 8 1 0.24 -0.23 0.23 0.01 -0.01 0.01 -0.18 0.17 -0.17 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 0.01 0.01 -0.01 -0.23 -0.25 0.23 0.16 0.17 -0.16 12 1 0.00 0.00 0.00 -0.23 0.23 -0.25 0.16 -0.16 0.17 13 6 -0.02 0.02 -0.02 0.00 0.00 0.00 -0.01 0.01 -0.01 14 1 -0.24 -0.23 0.23 0.00 0.00 0.00 -0.17 -0.16 0.16 15 1 0.23 0.25 0.23 0.00 0.00 0.00 0.16 0.17 0.16 16 1 0.23 -0.23 -0.25 0.01 -0.01 -0.01 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 -- 3095.5449 3188.5559 3188.5559 Red. masses -- 1.0325 1.1088 1.1088 Frc consts -- 5.8291 6.6417 6.6417 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 0.05 -0.03 -0.01 2 1 0.17 -0.16 -0.16 0.00 0.00 -0.01 -0.28 0.26 0.27 3 1 -0.16 0.17 -0.16 0.20 -0.21 0.20 -0.17 0.19 -0.18 4 1 -0.16 -0.16 0.17 -0.20 -0.20 0.21 -0.08 -0.09 0.09 5 6 -0.01 -0.01 0.01 0.00 0.03 0.03 -0.02 0.03 0.01 6 1 0.16 -0.17 -0.16 0.20 -0.21 -0.20 0.18 -0.19 -0.18 7 1 0.16 0.16 0.17 -0.20 -0.20 -0.21 -0.09 -0.08 -0.09 8 1 -0.17 0.16 -0.16 0.00 0.01 0.00 0.10 -0.09 0.10 9 6 0.01 -0.01 -0.01 0.00 -0.03 0.03 -0.05 -0.03 -0.01 10 1 0.17 0.16 0.16 0.00 -0.01 0.00 0.28 0.26 0.27 11 1 -0.16 -0.17 0.16 0.20 0.21 -0.20 0.18 0.19 -0.19 12 1 -0.16 0.16 -0.17 -0.20 0.20 -0.21 0.08 -0.09 0.09 13 6 -0.01 0.01 -0.01 0.00 -0.03 -0.03 0.02 0.03 0.01 14 1 -0.17 -0.16 0.16 0.00 0.00 -0.01 -0.10 -0.09 0.10 15 1 0.16 0.17 0.16 0.20 0.21 0.20 -0.18 -0.19 -0.18 16 1 0.16 -0.16 -0.17 -0.20 0.20 0.21 0.09 -0.08 -0.09 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 -- 3188.5559 3189.4495 3189.4495 Red. masses -- 1.1088 1.1101 1.1101 Frc consts -- 6.6417 6.6534 6.6534 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.03 0.00 -0.03 0.03 0.04 -0.02 -0.02 2 1 -0.10 0.10 0.09 0.00 -0.01 0.01 -0.24 0.23 0.23 3 1 0.09 -0.09 0.08 -0.20 0.21 -0.20 -0.11 0.12 -0.12 4 1 -0.18 -0.18 0.19 0.20 0.20 -0.21 -0.11 -0.12 0.12 5 6 0.05 -0.01 0.03 0.00 0.03 0.03 -0.04 0.02 -0.02 6 1 -0.08 0.09 0.09 0.20 -0.21 -0.20 0.11 -0.12 -0.12 7 1 -0.18 -0.19 -0.19 -0.20 -0.20 -0.21 0.11 0.12 0.12 8 1 -0.28 0.27 -0.26 0.00 0.01 0.01 0.24 -0.23 0.23 9 6 -0.02 0.01 -0.03 0.00 0.03 -0.03 0.04 0.02 0.02 10 1 0.10 0.10 0.09 0.00 0.01 -0.01 -0.24 -0.23 -0.23 11 1 -0.09 -0.09 0.08 -0.20 -0.21 0.20 -0.11 -0.12 0.12 12 1 0.18 -0.18 0.19 0.20 -0.20 0.21 -0.11 0.12 -0.12 13 6 -0.05 -0.01 0.03 0.00 -0.03 -0.03 -0.04 -0.02 0.02 14 1 0.28 0.27 -0.26 0.00 -0.01 -0.01 0.24 0.23 -0.23 15 1 0.08 0.09 0.09 0.20 0.21 0.20 0.11 0.12 0.12 16 1 0.18 -0.18 -0.19 -0.20 0.20 0.21 0.11 -0.12 -0.12 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 -- 3194.3167 3194.3167 3194.3167 Red. masses -- 1.1088 1.1088 1.1088 Frc consts -- 6.6659 6.6659 6.6659 IR Inten -- 0.7921 0.7921 0.7921 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.01 -0.04 0.03 0.01 0.01 0.03 -0.05 2 1 0.14 -0.13 -0.13 0.25 -0.24 -0.25 -0.06 0.07 0.06 3 1 0.06 -0.06 0.07 0.18 -0.19 0.19 0.21 -0.22 0.20 4 1 0.08 0.08 -0.08 0.05 0.06 -0.06 -0.27 -0.26 0.28 5 6 -0.03 0.00 -0.04 -0.02 0.05 0.02 -0.02 0.00 -0.02 6 1 -0.01 0.01 0.00 0.28 -0.30 -0.28 0.00 0.00 -0.01 7 1 0.21 0.21 0.22 -0.14 -0.13 -0.15 0.12 0.13 0.13 8 1 0.21 -0.20 0.20 0.15 -0.14 0.15 0.15 -0.14 0.14 9 6 -0.05 -0.03 -0.02 0.01 0.01 -0.01 0.00 0.04 -0.04 10 1 0.29 0.28 0.28 -0.05 -0.04 -0.05 0.02 0.03 0.02 11 1 0.14 0.16 -0.15 -0.08 -0.09 0.08 -0.23 -0.24 0.22 12 1 0.13 -0.14 0.14 0.05 -0.05 0.05 0.25 -0.24 0.26 13 6 -0.04 -0.04 0.00 -0.01 0.03 0.04 0.03 0.00 -0.03 14 1 0.22 0.21 -0.21 0.06 0.06 -0.05 -0.19 -0.18 0.18 15 1 0.21 0.23 0.22 -0.18 -0.19 -0.18 -0.02 -0.02 -0.03 16 1 0.00 -0.01 0.00 0.24 -0.24 -0.25 -0.14 0.15 0.15 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 -- 390.90425 390.90425 390.90425 X -0.08876 0.00000 0.99605 Y 0.99605 0.00000 0.08876 Z 0.00000 1.00000 0.00000 This molecule is a spherical top. Rotational symmetry number 12. Rotational temperatures (Kelvin) 0.22157 0.22157 0.22157 Rotational constants (GHZ): 4.61684 4.61684 4.61684 Zero-point vibrational energy 431043.8 (Joules/Mol) 103.02194 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 272.15 421.56 421.56 421.56 520.67 (Kelvin) 520.67 656.49 656.49 656.49 1058.46 1353.26 1353.26 1353.26 1550.83 1550.83 1550.83 1704.35 1704.35 1878.52 1878.52 1878.52 2094.16 2094.16 2094.16 2140.14 2140.14 2140.14 2161.32 2161.32 2175.12 2204.69 2204.69 2204.69 4441.87 4441.87 4441.87 4453.79 4587.62 4587.62 4587.62 4588.90 4588.90 4595.90 4595.90 4595.90 Zero-point correction= 0.164176 (Hartree/Particle) Thermal correction to Energy= 0.170794 Thermal correction to Enthalpy= 0.171738 Thermal correction to Gibbs Free Energy= 0.137631 Sum of electronic and zero-point Energies= -214.017108 Sum of electronic and thermal Energies= -214.010490 Sum of electronic and thermal Enthalpies= -214.009546 Sum of electronic and thermal Free Energies= -214.043654 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.175 24.807 71.786 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.824 Rotational 0.889 2.981 20.656 Vibrational 105.398 18.845 12.306 Vibration 1 0.633 1.855 2.236 Vibration 2 0.688 1.687 1.457 Vibration 3 0.688 1.687 1.457 Vibration 4 0.688 1.687 1.457 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 0.494828D-63 -63.305546 -145.766406 Total V=0 0.162171D+13 12.209974 28.114504 Vib (Bot) 0.270724D-74 -74.567473 -171.697951 Vib (Bot) 1 0.105839D+01 0.024646 0.056749 Vib (Bot) 2 0.651610D+00 -0.186012 -0.428309 Vib (Bot) 3 0.651610D+00 -0.186012 -0.428309 Vib (Bot) 4 0.651610D+00 -0.186012 -0.428309 Vib (Bot) 5 0.505849D+00 -0.295979 -0.681518 Vib (Bot) 6 0.505849D+00 -0.295979 -0.681518 Vib (Bot) 7 0.373908D+00 -0.427236 -0.983746 Vib (Bot) 8 0.373908D+00 -0.427236 -0.983746 Vib (Bot) 9 0.373908D+00 -0.427236 -0.983746 Vib (V=0) 0.887253D+01 0.948047 2.182960 Vib (V=0) 1 0.167055D+01 0.222860 0.513153 Vib (V=0) 2 0.132134D+01 0.121014 0.278645 Vib (V=0) 3 0.132134D+01 0.121014 0.278645 Vib (V=0) 4 0.132134D+01 0.121014 0.278645 Vib (V=0) 5 0.121125D+01 0.083235 0.191657 Vib (V=0) 6 0.121125D+01 0.083235 0.191657 Vib (V=0) 7 0.112435D+01 0.050900 0.117201 Vib (V=0) 8 0.112435D+01 0.050900 0.117201 Vib (V=0) 9 0.112435D+01 0.050900 0.117201 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250701D+08 7.399156 17.037186 Rotational 0.729073D+04 3.862771 8.894358 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000038642 -0.000038642 -0.000038642 2 1 0.000016266 -0.000008047 -0.000008047 3 1 -0.000008047 0.000016266 -0.000008047 4 1 -0.000008047 -0.000008047 0.000016266 5 6 0.000038642 0.000038642 -0.000038642 6 1 0.000008047 -0.000016266 -0.000008047 7 1 0.000008047 0.000008047 0.000016266 8 1 -0.000016266 0.000008047 -0.000008047 9 6 -0.000038642 0.000038642 0.000038642 10 1 0.000016266 0.000008047 0.000008047 11 1 -0.000008047 -0.000016266 0.000008047 12 1 -0.000008047 0.000008047 -0.000016266 13 6 0.000038642 -0.000038642 0.000038642 14 1 -0.000016266 -0.000008047 0.000008047 15 1 0.000008047 0.000016266 0.000008047 16 1 0.000008047 -0.000008047 -0.000016266 17 7 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038642 RMS 0.000021073 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 0.00347 0.00347 0.00347 0.01078 Eigenvalues --- 0.01078 0.01718 0.01718 0.01718 0.05295 Eigenvalues --- 0.06387 0.06387 0.06387 0.06874 0.06874 Eigenvalues --- 0.06874 0.07910 0.07910 0.10824 0.10824 Eigenvalues --- 0.10824 0.11215 0.11215 0.11215 0.13249 Eigenvalues --- 0.13249 0.19575 0.19575 0.19575 0.23924 Eigenvalues --- 0.42162 0.42162 0.42162 0.61813 0.67037 Eigenvalues --- 0.67037 0.67037 0.77901 0.77901 0.77901 Eigenvalues --- 0.90618 0.90618 0.90618 0.94093 0.94093 Angle between quadratic step and forces= 34.76 degrees. ClnCor: largest displacement from symmetrization is 4.38D-12 for atom 15. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 4.97D-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 1.64698 -0.00004 0.00000 -0.00014 -0.00014 1.64684 Y1 1.64698 -0.00004 0.00000 -0.00014 -0.00014 1.64684 Z1 1.64698 -0.00004 0.00000 -0.00014 -0.00014 1.64684 X2 0.44032 0.00002 0.00000 0.00001 0.00001 0.44033 Y2 2.82771 -0.00001 0.00000 -0.00011 -0.00011 2.82760 Z2 2.82771 -0.00001 0.00000 -0.00011 -0.00011 2.82760 X3 2.82771 -0.00001 0.00000 -0.00011 -0.00011 2.82760 Y3 0.44032 0.00002 0.00000 0.00001 0.00001 0.44033 Z3 2.82771 -0.00001 0.00000 -0.00011 -0.00011 2.82760 X4 2.82771 -0.00001 0.00000 -0.00011 -0.00011 2.82760 Y4 2.82771 -0.00001 0.00000 -0.00011 -0.00011 2.82760 Z4 0.44032 0.00002 0.00000 0.00001 0.00001 0.44033 X5 -1.64698 0.00004 0.00000 0.00014 0.00014 -1.64684 Y5 -1.64698 0.00004 0.00000 0.00014 0.00014 -1.64684 Z5 1.64698 -0.00004 0.00000 -0.00014 -0.00014 1.64684 X6 -2.82771 0.00001 0.00000 0.00011 0.00011 -2.82760 Y6 -0.44032 -0.00002 0.00000 -0.00001 -0.00001 -0.44033 Z6 2.82771 -0.00001 0.00000 -0.00011 -0.00011 2.82760 X7 -2.82771 0.00001 0.00000 0.00011 0.00011 -2.82760 Y7 -2.82771 0.00001 0.00000 0.00011 0.00011 -2.82760 Z7 0.44032 0.00002 0.00000 0.00001 0.00001 0.44033 X8 -0.44032 -0.00002 0.00000 -0.00001 -0.00001 -0.44033 Y8 -2.82771 0.00001 0.00000 0.00011 0.00011 -2.82760 Z8 2.82771 -0.00001 0.00000 -0.00011 -0.00011 2.82760 X9 1.64698 -0.00004 0.00000 -0.00014 -0.00014 1.64684 Y9 -1.64698 0.00004 0.00000 0.00014 0.00014 -1.64684 Z9 -1.64698 0.00004 0.00000 0.00014 0.00014 -1.64684 X10 0.44032 0.00002 0.00000 0.00001 0.00001 0.44033 Y10 -2.82771 0.00001 0.00000 0.00011 0.00011 -2.82760 Z10 -2.82771 0.00001 0.00000 0.00011 0.00011 -2.82760 X11 2.82771 -0.00001 0.00000 -0.00011 -0.00011 2.82760 Y11 -0.44032 -0.00002 0.00000 -0.00001 -0.00001 -0.44033 Z11 -2.82771 0.00001 0.00000 0.00011 0.00011 -2.82760 X12 2.82771 -0.00001 0.00000 -0.00011 -0.00011 2.82760 Y12 -2.82771 0.00001 0.00000 0.00011 0.00011 -2.82760 Z12 -0.44032 -0.00002 0.00000 -0.00001 -0.00001 -0.44033 X13 -1.64698 0.00004 0.00000 0.00014 0.00014 -1.64684 Y13 1.64698 -0.00004 0.00000 -0.00014 -0.00014 1.64684 Z13 -1.64698 0.00004 0.00000 0.00014 0.00014 -1.64684 X14 -0.44032 -0.00002 0.00000 -0.00001 -0.00001 -0.44033 Y14 2.82771 -0.00001 0.00000 -0.00011 -0.00011 2.82760 Z14 -2.82771 0.00001 0.00000 0.00011 0.00011 -2.82760 X15 -2.82771 0.00001 0.00000 0.00011 0.00011 -2.82760 Y15 0.44032 0.00002 0.00000 0.00001 0.00001 0.44033 Z15 -2.82771 0.00001 0.00000 0.00011 0.00011 -2.82760 X16 -2.82771 0.00001 0.00000 0.00011 0.00011 -2.82760 Y16 2.82771 -0.00001 0.00000 -0.00011 -0.00011 2.82760 Z16 -0.44032 -0.00002 0.00000 -0.00001 -0.00001 -0.44033 X17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.000145 0.001800 YES RMS Displacement 0.000102 0.001200 YES Predicted change in Energy=-4.487816D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-049|Freq|RB3LYP|6-31G(d,p)|C4H12N1(1+)| MSS3117|09-May-2019|0||# freq b3lyp/6-31g(d,p) geom=connectivity integ ral=grid=ultrafine||Frequency of NMe4||1,1|C,0.871546,0.871546,0.87154 6|H,0.233006,1.496358,1.496358|H,1.496358,0.233006,1.496358|H,1.496358 ,1.496358,0.233006|C,-0.871546,-0.871546,0.871546|H,-1.496358,-0.23300 6,1.496358|H,-1.496358,-1.496358,0.233006|H,-0.233006,-1.496358,1.4963 58|C,0.871546,-0.871546,-0.871546|H,0.233006,-1.496358,-1.496358|H,1.4 96358,-0.233006,-1.496358|H,1.496358,-1.496358,-0.233006|C,-0.871546,0 .871546,-0.871546|H,-0.233006,1.496358,-1.496358|H,-1.496358,0.233006, -1.496358|H,-1.496358,1.496358,-0.233006|N,0.,0.,0.||Version=EM64W-G09 RevD.01|State=1-A1|HF=-214.1812842|RMSD=7.754e-010|RMSF=2.107e-005|Zer oPoint=0.1641759|Thermal=0.1707942|Dipole=0.,0.,0.|DipoleDeriv=0.19085 68,0.1201523,0.1201523,0.1201523,0.1908568,0.1201523,0.1201523,0.12015 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This has made a lot of people very angry and been widely regarded as a bad move. -D.Adams Job cpu time: 0 days 0 hours 1 minutes 11.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 09 13:50:04 2019.