Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4788. 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=\\ic.ac.uk\homes\daw11\Inorganic Computational\3rdyearlab\Mini Project\Opti misations\N(CH3)4+\DW_NCH34_FREQ.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) nosymm geom=connectivity int=ultrafine scf=con ver=9 ---------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,15=1,17=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=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ----------- NCH34+ FREQ ----------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N -0.49177 -1.65576 0. C 0.01144 -3.07875 0.00008 H -0.35727 -3.5836 -0.89314 H 1.10165 -3.06769 -0.00009 H -0.357 -3.58341 0.89351 C 0.01133 -0.94422 -1.23237 H -0.35778 0.08163 -1.22311 H 1.10154 -0.94917 -1.22255 H -0.35676 -1.46582 -2.11618 C -2.00113 -1.65587 -0.0001 H -2.35419 -2.17186 0.89309 H -2.35421 -0.62437 0.00012 H -2.35408 -2.17144 -0.89358 C 0.01118 -0.94414 1.23239 H -0.35729 0.08193 1.22262 H -0.35768 -1.46523 2.11618 H 1.10139 -0.94978 1.22311 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 7 0 -0.491773 -1.655756 0.000000 2 6 0 0.011438 -3.078745 0.000075 3 1 0 -0.357270 -3.583604 -0.893144 4 1 0 1.101649 -3.067688 -0.000089 5 1 0 -0.357002 -3.583414 0.893512 6 6 0 0.011333 -0.944218 -1.232366 7 1 0 -0.357780 0.081627 -1.223106 8 1 0 1.101542 -0.949168 -1.222547 9 1 0 -0.356764 -1.465816 -2.116178 10 6 0 -2.001128 -1.655869 -0.000096 11 1 0 -2.354194 -2.171859 0.893093 12 1 0 -2.354215 -0.624368 0.000122 13 1 0 -2.354078 -2.171439 -0.893575 14 6 0 0.011176 -0.944144 1.232388 15 1 0 -0.357290 0.081930 1.222621 16 1 0 -0.357683 -1.465230 2.116184 17 1 0 1.101385 -0.949779 1.223105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509344 0.000000 3 H 2.128942 1.090261 0.000000 4 H 2.128978 1.090267 1.786662 0.000000 5 H 2.128942 1.090261 1.786656 1.786661 0.000000 6 C 1.509347 2.464775 2.686503 2.686340 3.408868 7 H 2.128953 3.408877 3.680053 3.680202 4.232328 8 H 2.128976 2.686676 3.029339 2.445921 3.680259 9 H 2.128970 2.686194 2.445575 3.028332 3.680008 10 C 1.509355 2.464751 2.686255 3.408879 2.686469 11 H 2.128988 2.686287 3.028427 3.680100 2.445662 12 H 2.128955 3.408853 3.680053 4.232353 3.680076 13 H 2.128987 2.686537 2.445701 3.680167 3.029136 14 C 1.509347 2.464775 3.408869 2.686554 2.686287 15 H 2.128953 3.408877 4.232328 3.680165 3.680090 16 H 2.128970 2.686559 3.680158 3.029213 2.445737 17 H 2.128977 2.686314 3.680111 2.445760 3.028458 6 7 8 9 10 6 C 0.000000 7 H 1.090270 0.000000 8 H 1.090264 1.786662 0.000000 9 H 1.090268 1.786661 1.786661 0.000000 10 C 2.464738 2.686120 3.408867 2.686607 0.000000 11 H 3.408870 3.679968 4.232377 3.680209 1.090270 12 H 2.686475 2.445500 3.680037 3.029286 1.090259 13 H 2.686265 3.028218 3.680147 2.445797 1.090271 14 C 2.464754 2.686594 2.686192 3.408873 2.464739 15 H 2.686229 2.445727 3.028234 3.680095 2.686482 16 H 3.408873 3.680166 3.680052 4.232362 2.686242 17 H 2.686556 3.029341 2.445652 3.680123 3.408866 11 12 13 14 15 11 H 0.000000 12 H 1.786652 0.000000 13 H 1.786668 1.786651 0.000000 14 C 2.686518 2.686226 3.408871 0.000000 15 H 3.029155 2.445623 3.680098 1.090271 0.000000 16 H 2.445676 3.028351 3.680078 1.090267 1.786661 17 H 3.680138 3.680048 4.232377 1.090263 1.786661 16 17 16 H 0.000000 17 H 1.786661 0.000000 Symmetry turned off by external request. Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6177392 4.6176966 4.6176571 Standard basis: 6-31G(d,p) (6D, 7F) 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0919876502 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.01D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=43473329. 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) = -214.181273127 A.U. after 12 cycles NFock= 12 Conv=0.75D-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 canonical form, NReq=43405177. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 4.43D-15 1.85D-09 XBig12= 2.57D+01 2.16D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 4.43D-15 1.85D-09 XBig12= 7.43D-01 1.89D-01. 51 vectors produced by pass 2 Test12= 4.43D-15 1.85D-09 XBig12= 2.63D-03 9.76D-03. 51 vectors produced by pass 3 Test12= 4.43D-15 1.85D-09 XBig12= 2.53D-06 3.02D-04. 51 vectors produced by pass 4 Test12= 4.43D-15 1.85D-09 XBig12= 1.23D-09 6.41D-06. 11 vectors produced by pass 5 Test12= 4.43D-15 1.85D-09 XBig12= 5.41D-13 1.31D-07. 3 vectors produced by pass 6 Test12= 4.43D-15 1.85D-09 XBig12= 1.88D-16 2.54D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 269 with 54 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. ********************************************************************** Alpha occ. eigenvalues -- -14.64881 -10.41437 -10.41437 -10.41437 -10.41435 Alpha occ. eigenvalues -- -1.19650 -0.92556 -0.92555 -0.92555 -0.80744 Alpha occ. eigenvalues -- -0.69896 -0.69896 -0.69896 -0.62245 -0.62245 Alpha occ. eigenvalues -- -0.58031 -0.58031 -0.58031 -0.57934 -0.57934 Alpha occ. eigenvalues -- -0.57934 Alpha virt. eigenvalues -- -0.13302 -0.06861 -0.06665 -0.06664 -0.06664 Alpha virt. eigenvalues -- -0.02631 -0.02631 -0.02631 -0.01166 -0.01166 Alpha virt. eigenvalues -- -0.00425 -0.00425 -0.00425 0.03884 0.03884 Alpha virt. eigenvalues -- 0.03884 0.29167 0.29167 0.29167 0.29684 Alpha virt. eigenvalues -- 0.29684 0.37135 0.44844 0.44844 0.44844 Alpha virt. eigenvalues -- 0.54822 0.54822 0.54823 0.62479 0.62480 Alpha virt. eigenvalues -- 0.62481 0.67851 0.67851 0.67852 0.67961 Alpha virt. eigenvalues -- 0.73000 0.73115 0.73115 0.73115 0.73820 Alpha virt. eigenvalues -- 0.73820 0.77908 0.77908 0.77908 1.03590 Alpha virt. eigenvalues -- 1.03590 1.27495 1.27496 1.27498 1.30288 Alpha virt. eigenvalues -- 1.30289 1.30289 1.58822 1.61884 1.61885 Alpha virt. eigenvalues -- 1.61886 1.63898 1.63898 1.69277 1.69278 Alpha virt. eigenvalues -- 1.69279 1.82221 1.82221 1.82221 1.83658 Alpha virt. eigenvalues -- 1.86847 1.86848 1.86850 1.90600 1.91309 Alpha virt. eigenvalues -- 1.91309 1.91309 1.92358 1.92359 2.10490 Alpha virt. eigenvalues -- 2.10491 2.10492 2.21811 2.21811 2.21812 Alpha virt. eigenvalues -- 2.40709 2.40709 2.44135 2.44136 2.44137 Alpha virt. eigenvalues -- 2.47234 2.47833 2.47833 2.47833 2.66390 Alpha virt. eigenvalues -- 2.66390 2.66390 2.71253 2.71253 2.75264 Alpha virt. eigenvalues -- 2.75264 2.75264 2.95955 3.03733 3.03733 Alpha virt. eigenvalues -- 3.03734 3.20506 3.20507 3.20507 3.23308 Alpha virt. eigenvalues -- 3.23308 3.23309 3.32440 3.32440 3.96336 Alpha virt. eigenvalues -- 4.31133 4.33174 4.33175 4.33175 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.780246 0.240686 -0.028840 -0.028839 -0.028840 0.240689 2 C 0.240686 4.928794 0.390107 0.390106 0.390107 -0.045937 3 H -0.028840 0.390107 0.499914 -0.023034 -0.023034 -0.002993 4 H -0.028839 0.390106 -0.023034 0.499908 -0.023034 -0.002988 5 H -0.028840 0.390107 -0.023034 -0.023034 0.499914 0.003863 6 C 0.240689 -0.045937 -0.002993 -0.002988 0.003863 4.928818 7 H -0.028841 0.003863 0.000010 0.000010 -0.000192 0.390106 8 H -0.028838 -0.002991 -0.000388 0.003155 0.000010 0.390105 9 H -0.028839 -0.002990 0.003157 -0.000389 0.000011 0.390105 10 C 0.240693 -0.045938 -0.002990 0.003863 -0.002993 -0.045941 11 H -0.028838 -0.002990 -0.000389 0.000011 0.003156 0.003863 12 H -0.028840 0.003863 0.000011 -0.000192 0.000010 -0.002994 13 H -0.028839 -0.002992 0.003156 0.000010 -0.000388 -0.002989 14 C 0.240689 -0.045937 0.003863 -0.002992 -0.002989 -0.045938 15 H -0.028841 0.003863 -0.000192 0.000010 0.000010 -0.002989 16 H -0.028839 -0.002992 0.000010 -0.000388 0.003156 0.003863 17 H -0.028838 -0.002989 0.000011 0.003156 -0.000389 -0.002993 7 8 9 10 11 12 1 N -0.028841 -0.028838 -0.028839 0.240693 -0.028838 -0.028840 2 C 0.003863 -0.002991 -0.002990 -0.045938 -0.002990 0.003863 3 H 0.000010 -0.000388 0.003157 -0.002990 -0.000389 0.000011 4 H 0.000010 0.003155 -0.000389 0.003863 0.000011 -0.000192 5 H -0.000192 0.000010 0.000011 -0.002993 0.003156 0.000010 6 C 0.390106 0.390105 0.390105 -0.045941 0.003863 -0.002994 7 H 0.499914 -0.023034 -0.023034 -0.002991 0.000011 0.003157 8 H -0.023034 0.499906 -0.023034 0.003863 -0.000192 0.000010 9 H -0.023034 -0.023034 0.499909 -0.002992 0.000010 -0.000388 10 C -0.002991 0.003863 -0.002992 4.928833 0.390104 0.390106 11 H 0.000011 -0.000192 0.000010 0.390104 0.499906 -0.023034 12 H 0.003157 0.000010 -0.000388 0.390106 -0.023034 0.499909 13 H -0.000390 0.000011 0.003155 0.390104 -0.023034 -0.023034 14 C -0.002992 -0.002990 0.003863 -0.045941 -0.002992 -0.002990 15 H 0.003156 -0.000390 0.000011 -0.002993 -0.000388 0.003156 16 H 0.000010 0.000011 -0.000192 -0.002990 0.003156 -0.000389 17 H -0.000388 0.003156 0.000010 0.003863 0.000010 0.000011 13 14 15 16 17 1 N -0.028839 0.240689 -0.028841 -0.028839 -0.028838 2 C -0.002992 -0.045937 0.003863 -0.002992 -0.002989 3 H 0.003156 0.003863 -0.000192 0.000010 0.000011 4 H 0.000010 -0.002992 0.000010 -0.000388 0.003156 5 H -0.000388 -0.002989 0.000010 0.003156 -0.000389 6 C -0.002989 -0.045938 -0.002989 0.003863 -0.002993 7 H -0.000390 -0.002992 0.003156 0.000010 -0.000388 8 H 0.000011 -0.002990 -0.000390 0.000011 0.003156 9 H 0.003155 0.003863 0.000011 -0.000192 0.000010 10 C 0.390104 -0.045941 -0.002993 -0.002990 0.003863 11 H -0.023034 -0.002992 -0.000388 0.003156 0.000010 12 H -0.023034 -0.002990 0.003156 -0.000389 0.000011 13 H 0.499907 0.003863 0.000010 0.000011 -0.000192 14 C 0.003863 4.928817 0.390106 0.390105 0.390105 15 H 0.000010 0.390106 0.499914 -0.023034 -0.023034 16 H 0.000011 0.390105 -0.023034 0.499909 -0.023033 17 H -0.000192 0.390105 -0.023034 -0.023033 0.499906 Mulliken charges: 1 1 N -0.396934 2 C -0.195632 3 H 0.181623 4 H 0.181628 5 H 0.181623 6 C -0.195650 7 H 0.181625 8 H 0.181629 9 H 0.181628 10 C -0.195662 11 H 0.181630 12 H 0.181627 13 H 0.181631 14 C -0.195650 15 H 0.181625 16 H 0.181628 17 H 0.181629 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.396934 2 C 0.349242 6 C 0.349233 10 C 0.349226 14 C 0.349233 APT charges: 1 1 N -0.363067 2 C 0.190896 3 H 0.049951 4 H 0.049959 5 H 0.049952 6 C 0.190896 7 H 0.049955 8 H 0.049960 9 H 0.049961 10 C 0.190887 11 H 0.049960 12 H 0.049958 13 H 0.049960 14 C 0.190896 15 H 0.049956 16 H 0.049961 17 H 0.049959 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.363067 2 C 0.340758 6 C 0.340772 10 C 0.340765 14 C 0.340772 Electronic spatial extent (au): = 894.5661 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.3622 Y= -7.9529 Z= 0.0000 Tot= 8.2963 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.6767 YY= -12.6707 ZZ= -25.8384 XY= 3.9112 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6148 YY= 8.3913 ZZ= -4.7765 XY= 3.9112 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 36.4137 YYY= 105.7394 ZZZ= -0.0001 XYY= 6.7997 XXY= 40.8583 XXZ= 0.0002 XZZ= 13.2756 YZZ= 43.5856 YYZ= -0.0001 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -203.3047 YYYY= -555.1169 ZZZZ= -171.5188 XXXY= -60.2895 XXXZ= 0.0012 YYYX= -59.3395 YYYZ= 0.0002 ZZZX= -0.0018 ZZZY= 0.0017 XXYY= -134.8218 XXZZ= -67.1726 YYZZ= -130.6704 XXYZ= -0.0015 YYXZ= 0.0002 ZZXY= -17.8641 N-N= 2.130919876502D+02 E-N=-9.116436765183D+02 KE= 2.120109354109D+02 Exact polarizability: 47.618 0.000 47.617 0.000 0.000 47.618 Approx polarizability: 63.544 0.000 63.544 0.000 0.000 63.544 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0005 -0.0004 -0.0003 5.1865 7.2317 8.4713 Low frequencies --- 186.0696 289.8543 290.3563 Diagonal vibrational polarizability: 1.4003383 1.4000408 1.4004315 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 A A A Frequencies -- 186.0693 289.8539 290.3558 Red. masses -- 1.0078 1.0331 1.0331 Frc consts -- 0.0206 0.0511 0.0513 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.03 3 1 -0.24 -0.08 0.14 0.39 0.13 -0.23 0.10 0.06 -0.10 4 1 0.00 0.00 -0.29 0.00 0.00 0.49 0.00 0.00 0.10 5 1 0.24 0.08 0.14 -0.39 -0.13 -0.23 -0.10 -0.06 -0.10 6 6 0.00 0.00 0.00 -0.02 -0.01 -0.02 -0.01 0.02 0.01 7 1 -0.23 -0.08 -0.14 -0.10 -0.04 -0.07 -0.24 -0.06 -0.11 8 1 0.00 0.25 0.14 -0.02 0.07 0.02 -0.01 0.26 0.13 9 1 0.23 -0.17 0.00 0.05 -0.08 0.00 0.20 -0.13 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.02 11 1 0.00 -0.25 -0.15 0.02 -0.25 -0.11 0.01 0.35 0.22 12 1 0.00 0.00 0.29 0.00 0.00 0.32 0.00 0.00 -0.38 13 1 0.00 0.25 -0.15 -0.02 0.25 -0.11 -0.01 -0.35 0.22 14 6 0.00 0.00 0.00 0.02 0.01 -0.02 0.01 -0.02 0.01 15 1 0.23 0.08 -0.14 0.10 0.04 -0.07 0.25 0.06 -0.12 16 1 -0.23 0.17 0.00 -0.05 0.08 0.00 -0.21 0.13 0.00 17 1 0.00 -0.25 0.14 0.02 -0.07 0.02 0.01 -0.27 0.14 4 5 6 A A A Frequencies -- 290.5937 361.0949 361.2567 Red. masses -- 1.0331 2.3456 2.3464 Frc consts -- 0.0514 0.1802 0.1804 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.03 0.01 0.00 0.16 0.06 0.00 0.00 0.00 0.17 3 1 0.04 0.00 0.00 0.26 0.00 0.00 0.05 -0.15 0.24 4 1 0.03 0.03 0.00 0.16 0.25 0.00 0.00 0.00 0.24 5 1 0.04 0.00 0.00 0.26 0.00 0.00 -0.05 0.15 0.24 6 6 -0.01 0.01 0.00 -0.08 -0.12 -0.10 -0.14 0.10 0.00 7 1 0.31 0.12 0.21 -0.08 -0.12 -0.21 -0.25 0.06 0.12 8 1 -0.01 -0.33 -0.21 -0.08 -0.12 -0.21 -0.14 0.21 -0.12 9 1 -0.35 0.25 0.00 -0.17 -0.24 0.01 -0.20 0.14 0.00 10 6 0.00 -0.03 0.00 0.00 0.17 0.00 0.00 0.00 -0.17 11 1 0.01 -0.04 0.00 -0.09 0.24 0.00 -0.15 0.00 -0.24 12 1 -0.02 -0.04 0.00 0.18 0.24 0.00 0.00 0.00 -0.24 13 1 0.01 -0.04 0.00 -0.09 0.24 0.00 0.15 0.00 -0.24 14 6 -0.01 0.01 0.00 -0.08 -0.12 0.10 0.14 -0.10 0.00 15 1 0.31 0.12 -0.21 -0.08 -0.12 0.21 0.25 -0.06 0.12 16 1 -0.35 0.25 0.00 -0.17 -0.24 -0.01 0.20 -0.14 0.00 17 1 -0.01 -0.33 0.21 -0.08 -0.12 0.21 0.14 -0.21 -0.12 7 8 9 A A A Frequencies -- 455.8051 456.1081 456.2640 Red. masses -- 2.3654 2.3665 2.3673 Frc consts -- 0.2895 0.2901 0.2904 IR Inten -- 0.2462 0.2472 0.2478 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.15 0.00 0.00 0.00 0.15 0.15 0.00 0.00 2 6 -0.10 0.16 0.00 0.00 0.00 -0.13 -0.09 -0.10 0.00 3 1 -0.14 0.18 0.01 -0.07 0.23 -0.23 -0.24 -0.01 0.00 4 1 -0.10 0.05 0.00 0.00 0.00 -0.24 -0.09 -0.38 0.00 5 1 -0.14 0.18 -0.01 0.07 -0.23 -0.23 -0.23 -0.01 0.00 6 6 0.05 -0.06 -0.13 -0.09 -0.13 0.09 -0.09 0.05 -0.09 7 1 0.14 -0.02 -0.35 -0.09 -0.13 -0.02 -0.23 0.00 -0.01 8 1 0.05 -0.17 -0.12 -0.09 -0.13 -0.02 -0.09 0.19 -0.33 9 1 0.01 -0.23 -0.01 -0.16 -0.23 0.18 -0.23 0.01 -0.01 10 6 0.00 -0.13 0.00 0.00 0.00 -0.13 0.20 0.00 0.00 11 1 0.14 -0.24 -0.01 -0.24 -0.01 -0.23 0.19 0.00 -0.01 12 1 -0.28 -0.23 0.00 0.00 0.00 -0.24 0.18 -0.01 0.00 13 1 0.14 -0.24 0.01 0.24 0.01 -0.23 0.19 0.00 0.00 14 6 0.05 -0.06 0.13 0.09 0.13 0.09 -0.09 0.05 0.09 15 1 0.14 -0.02 0.35 0.09 0.13 -0.02 -0.23 0.00 0.01 16 1 0.01 -0.23 0.01 0.16 0.23 0.18 -0.23 0.01 0.01 17 1 0.05 -0.17 0.12 0.09 0.13 -0.02 -0.09 0.19 0.33 10 11 12 A A A Frequencies -- 736.0817 940.2138 940.2280 Red. masses -- 4.0011 2.6862 2.6875 Frc consts -- 1.2773 1.3991 1.3998 IR Inten -- 0.0000 21.8391 21.8366 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.24 0.10 0.21 0.00 2 6 -0.09 0.25 0.00 0.00 0.00 0.06 0.10 -0.15 0.00 3 1 -0.08 0.23 0.01 -0.10 0.34 -0.09 -0.09 0.01 0.00 4 1 -0.09 0.23 0.00 0.00 0.01 -0.12 0.10 -0.39 0.00 5 1 -0.08 0.23 -0.01 0.10 -0.34 -0.09 -0.09 -0.01 0.00 6 6 -0.09 -0.12 0.21 0.08 0.12 -0.14 -0.03 -0.02 0.14 7 1 -0.08 -0.12 0.20 0.03 0.10 -0.23 0.01 0.00 -0.17 8 1 -0.09 -0.11 0.20 0.08 0.07 -0.23 -0.03 -0.07 -0.07 9 1 -0.08 -0.11 0.21 -0.06 -0.09 0.04 -0.14 -0.24 0.32 10 6 0.26 0.00 0.00 0.00 0.00 0.06 -0.10 0.06 0.00 11 1 0.25 0.00 -0.01 -0.36 -0.02 -0.09 0.11 -0.11 -0.01 12 1 0.25 -0.01 0.00 0.01 0.00 -0.12 -0.44 -0.06 0.00 13 1 0.25 0.00 0.01 0.35 0.02 -0.09 0.12 -0.10 0.01 14 6 -0.09 -0.12 -0.21 -0.08 -0.12 -0.14 -0.03 -0.03 -0.14 15 1 -0.08 -0.12 -0.20 -0.03 -0.10 -0.24 0.01 -0.01 0.16 16 1 -0.08 -0.11 -0.21 0.07 0.10 0.06 -0.14 -0.24 -0.32 17 1 -0.09 -0.11 -0.20 -0.08 -0.06 -0.23 -0.03 -0.07 0.06 13 14 15 A A A Frequencies -- 940.3344 1077.1723 1077.1856 Red. masses -- 2.6870 1.1940 1.1939 Frc consts -- 1.3998 0.8162 0.8162 IR Inten -- 21.8295 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.21 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 0.17 0.00 0.00 0.00 0.01 0.07 0.03 0.00 3 1 -0.15 0.22 0.03 -0.01 0.06 -0.02 -0.22 0.16 0.05 4 1 -0.01 -0.19 0.00 0.00 0.00 -0.03 0.08 -0.45 0.00 5 1 -0.15 0.22 -0.03 0.01 -0.06 -0.02 -0.23 0.16 -0.05 6 6 0.05 -0.04 0.02 -0.06 -0.03 -0.04 -0.04 0.03 0.00 7 1 -0.20 -0.13 0.25 0.12 0.03 0.14 0.14 0.09 -0.17 8 1 0.05 0.22 -0.29 -0.06 -0.08 0.35 -0.04 -0.16 0.17 9 1 -0.13 0.03 0.06 0.22 0.20 -0.29 0.09 -0.06 0.00 10 6 -0.22 -0.03 0.00 0.00 0.00 0.07 0.00 -0.08 0.00 11 1 -0.23 0.03 0.03 -0.34 -0.05 -0.09 -0.23 0.16 0.05 12 1 0.03 0.06 0.00 0.00 0.00 -0.16 0.45 0.07 0.00 13 1 -0.23 0.03 -0.03 0.35 0.04 -0.09 -0.22 0.16 -0.05 14 6 0.05 -0.04 -0.02 0.06 0.03 -0.04 -0.04 0.03 0.00 15 1 -0.20 -0.13 -0.25 -0.12 -0.03 0.14 0.14 0.09 0.17 16 1 -0.13 0.03 -0.06 -0.22 -0.19 -0.29 0.08 -0.06 0.00 17 1 0.05 0.22 0.29 0.06 0.08 0.36 -0.04 -0.16 -0.16 16 17 18 A A A Frequencies -- 1077.2018 1183.9273 1183.9934 Red. masses -- 1.1940 1.3053 1.3051 Frc consts -- 0.8163 1.0780 1.0779 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 -0.08 0.08 0.03 0.00 0.00 0.00 0.08 3 1 0.09 -0.38 0.10 -0.18 0.13 0.05 -0.06 0.32 -0.07 4 1 0.00 0.00 0.18 0.08 -0.36 0.00 0.00 0.00 -0.16 5 1 -0.08 0.38 0.10 -0.18 0.13 -0.05 0.06 -0.32 -0.07 6 6 -0.03 0.06 0.02 -0.04 -0.05 -0.05 -0.07 0.05 0.00 7 1 0.15 0.13 -0.34 0.04 -0.03 0.22 0.19 0.14 -0.23 8 1 -0.03 -0.21 0.09 -0.04 0.03 0.23 -0.07 -0.22 0.23 9 1 0.03 -0.20 0.15 0.14 0.20 -0.28 0.13 -0.09 0.00 10 6 0.00 0.00 0.04 0.00 0.08 0.00 0.00 0.00 -0.08 11 1 -0.18 -0.02 -0.05 0.18 -0.13 -0.05 0.32 0.05 0.07 12 1 -0.01 0.00 -0.09 -0.37 -0.04 0.00 0.00 0.00 0.16 13 1 0.19 0.02 -0.05 0.18 -0.13 0.05 -0.32 -0.05 0.07 14 6 0.03 -0.06 0.02 -0.04 -0.05 0.05 0.07 -0.05 0.00 15 1 -0.16 -0.13 -0.34 0.04 -0.03 -0.22 -0.19 -0.14 -0.23 16 1 -0.03 0.20 0.15 0.14 0.20 0.28 -0.13 0.09 0.00 17 1 0.03 0.21 0.09 -0.04 0.03 -0.22 0.07 0.22 0.23 19 20 21 A A A Frequencies -- 1305.7749 1305.7983 1305.8286 Red. masses -- 2.0668 2.0671 2.0668 Frc consts -- 2.0763 2.0767 2.0764 IR Inten -- 1.0912 1.0922 1.0915 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.22 0.00 0.00 0.00 0.22 0.22 0.00 0.00 2 6 -0.01 -0.07 0.00 0.00 0.00 -0.11 -0.10 -0.01 0.00 3 1 0.07 -0.01 -0.07 0.00 -0.34 0.09 0.27 -0.11 -0.10 4 1 -0.02 0.17 0.00 0.00 0.00 0.29 -0.10 0.32 0.00 5 1 0.07 0.00 0.07 0.00 0.34 0.09 0.27 -0.11 0.10 6 6 0.01 -0.10 -0.02 -0.01 -0.01 -0.08 -0.10 0.01 -0.01 7 1 -0.03 -0.11 0.28 0.06 0.01 0.19 0.27 0.14 -0.04 8 1 0.01 0.26 0.06 -0.01 0.05 0.20 -0.10 -0.16 0.28 9 1 -0.03 0.24 -0.20 0.06 0.08 -0.16 0.27 -0.04 -0.14 10 6 0.00 -0.11 0.00 0.00 0.00 -0.11 -0.07 0.00 0.00 11 1 -0.18 0.22 0.12 0.33 0.11 0.09 0.04 -0.02 0.03 12 1 0.38 0.02 0.00 0.00 0.00 0.29 0.03 0.03 0.00 13 1 -0.19 0.22 -0.12 -0.32 -0.12 0.09 0.04 -0.02 -0.03 14 6 0.01 -0.10 0.01 0.01 0.02 -0.08 -0.10 0.01 0.01 15 1 -0.03 -0.11 -0.28 -0.06 0.00 0.20 0.27 0.14 0.04 16 1 -0.03 0.24 0.20 -0.05 -0.08 -0.16 0.27 -0.03 0.14 17 1 0.01 0.26 -0.06 0.01 -0.06 0.20 -0.10 -0.16 -0.28 22 23 24 A A A Frequencies -- 1454.9955 1455.0774 1455.3058 Red. masses -- 1.1446 1.1446 1.1446 Frc consts -- 1.4277 1.4279 1.4282 IR Inten -- 5.3941 5.4024 5.4285 Atom AN X Y Z X Y Z X Y Z 1 7 0.03 0.02 0.00 0.00 0.00 0.04 0.02 -0.03 0.00 2 6 -0.01 0.01 0.00 0.00 0.00 -0.01 0.03 -0.08 0.00 3 1 0.07 -0.08 0.02 -0.01 -0.02 0.01 -0.23 0.40 -0.15 4 1 -0.01 -0.08 0.00 0.00 0.00 0.03 0.01 0.49 0.00 5 1 0.07 -0.08 -0.02 0.01 0.02 0.01 -0.23 0.40 0.15 6 6 0.01 0.02 -0.04 -0.03 -0.04 0.06 -0.01 -0.01 0.02 7 1 -0.11 -0.03 0.24 0.20 0.06 -0.34 0.07 0.02 -0.11 8 1 0.00 -0.13 0.24 -0.01 0.21 -0.34 -0.01 0.04 -0.10 9 1 -0.11 -0.18 0.14 0.20 0.28 -0.23 0.08 0.06 -0.06 10 6 0.08 0.00 0.00 0.00 0.00 -0.01 0.05 0.01 0.00 11 1 -0.40 0.09 -0.13 0.01 0.01 0.01 -0.23 0.03 -0.09 12 1 -0.39 -0.15 0.00 0.00 0.00 0.03 -0.25 -0.09 0.00 13 1 -0.40 0.09 0.13 -0.01 -0.01 0.01 -0.23 0.03 0.09 14 6 0.01 0.02 0.04 0.03 0.04 0.06 -0.01 -0.01 -0.02 15 1 -0.11 -0.03 -0.24 -0.20 -0.06 -0.34 0.07 0.02 0.11 16 1 -0.11 -0.18 -0.14 -0.20 -0.28 -0.23 0.08 0.06 0.06 17 1 0.00 -0.13 -0.24 0.01 -0.21 -0.34 -0.01 0.04 0.10 25 26 27 A A A Frequencies -- 1486.8858 1487.0215 1487.0912 Red. masses -- 1.0438 1.0438 1.0438 Frc consts -- 1.3597 1.3598 1.3600 IR Inten -- 0.0008 0.0000 0.0001 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.03 0.01 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 3 1 -0.25 -0.20 0.23 0.18 -0.06 -0.02 -0.22 0.07 0.03 4 1 0.02 0.23 0.00 0.00 0.00 -0.28 0.00 0.00 0.34 5 1 -0.25 -0.20 -0.23 -0.18 0.06 -0.02 0.22 -0.08 0.03 6 6 -0.02 0.01 0.00 0.03 -0.01 0.01 0.01 0.03 0.02 7 1 0.05 0.03 0.16 -0.16 -0.07 -0.25 -0.34 -0.11 -0.02 8 1 -0.01 -0.05 -0.16 0.02 -0.03 0.20 0.01 -0.39 -0.15 9 1 0.21 -0.15 0.00 -0.25 0.25 -0.03 0.19 0.10 -0.11 10 6 0.00 -0.04 0.00 0.00 0.00 -0.03 0.00 0.00 -0.01 11 1 0.11 0.31 0.23 -0.17 0.22 0.03 -0.06 0.08 0.01 12 1 -0.22 -0.10 0.00 0.00 0.00 0.41 0.00 0.00 0.15 13 1 0.11 0.31 -0.23 0.17 -0.22 0.04 0.06 -0.08 0.01 14 6 -0.02 0.01 0.00 -0.03 0.01 0.01 -0.01 -0.03 0.02 15 1 0.04 0.03 -0.16 0.16 0.07 -0.25 0.34 0.11 -0.02 16 1 0.21 -0.15 0.00 0.25 -0.24 -0.03 -0.19 -0.10 -0.11 17 1 -0.01 -0.05 0.17 -0.02 0.03 0.20 -0.01 0.39 -0.15 28 29 30 A A A Frequencies -- 1501.9197 1501.9876 1512.1686 Red. masses -- 1.0343 1.0343 1.1773 Frc consts -- 1.3747 1.3748 1.5862 IR Inten -- 0.0012 0.0000 0.0003 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.02 0.01 0.00 0.00 0.00 -0.02 0.02 -0.06 0.00 3 1 -0.20 -0.17 0.19 -0.23 0.09 0.03 -0.14 0.23 -0.09 4 1 0.01 0.20 0.00 0.00 0.00 0.36 0.01 0.29 0.00 5 1 -0.20 -0.17 -0.19 0.23 -0.09 0.03 -0.14 0.23 0.09 6 6 -0.01 -0.02 -0.01 0.02 -0.01 0.00 0.02 0.03 -0.05 7 1 0.30 0.10 0.07 -0.06 -0.03 -0.24 -0.14 -0.03 0.25 8 1 -0.01 0.31 0.06 0.01 0.07 0.24 0.01 -0.14 0.25 9 1 -0.10 -0.14 0.11 -0.29 0.20 0.00 -0.14 -0.20 0.15 10 6 0.00 0.02 0.00 0.00 0.00 0.02 -0.06 0.00 0.00 11 1 -0.09 -0.25 -0.19 0.16 -0.19 -0.03 0.26 -0.05 0.09 12 1 0.19 0.08 0.00 0.00 0.00 -0.35 0.26 0.11 0.00 13 1 -0.09 -0.25 0.19 -0.16 0.19 -0.03 0.26 -0.05 -0.09 14 6 -0.01 -0.02 0.01 -0.02 0.01 0.00 0.02 0.03 0.05 15 1 0.30 0.10 -0.07 0.06 0.03 -0.24 -0.14 -0.03 -0.25 16 1 -0.10 -0.14 -0.11 0.29 -0.20 0.00 -0.14 -0.20 -0.15 17 1 0.00 0.31 -0.07 -0.01 -0.06 0.24 0.01 -0.14 -0.25 31 32 33 A A A Frequencies -- 1531.9064 1531.9461 1531.9719 Red. masses -- 1.0581 1.0581 1.0581 Frc consts -- 1.4629 1.4631 1.4631 IR Inten -- 53.4140 53.4204 53.4253 Atom AN X Y Z X Y Z X Y Z 1 7 -0.05 0.01 0.00 -0.01 -0.05 0.00 0.00 0.00 -0.05 2 6 -0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.02 3 1 0.18 0.17 -0.18 0.13 0.14 -0.13 -0.29 0.13 0.03 4 1 0.00 -0.23 0.00 -0.01 -0.16 0.00 0.00 0.00 0.41 5 1 0.19 0.17 0.18 0.13 0.14 0.13 0.28 -0.14 0.03 6 6 -0.02 0.01 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.00 7 1 0.15 0.06 0.31 0.27 0.09 -0.06 0.20 0.07 0.04 8 1 -0.01 0.04 -0.28 0.00 0.32 0.14 -0.01 0.21 0.04 9 1 0.29 -0.28 0.04 -0.21 -0.07 0.11 -0.08 -0.11 0.09 10 6 0.01 0.01 0.00 0.00 -0.02 0.00 0.00 0.00 -0.02 11 1 -0.03 -0.08 -0.06 0.13 0.27 0.21 -0.22 0.22 0.03 12 1 0.08 0.03 0.00 -0.24 -0.09 0.00 0.00 0.00 0.42 13 1 -0.03 -0.09 0.07 0.13 0.27 -0.21 0.22 -0.22 0.03 14 6 -0.02 0.01 0.00 0.00 -0.01 0.01 0.01 0.01 0.00 15 1 0.14 0.06 -0.31 0.26 0.09 0.06 -0.21 -0.07 0.05 16 1 0.29 -0.27 -0.04 -0.21 -0.07 -0.11 0.08 0.12 0.10 17 1 -0.01 0.04 0.28 0.00 0.32 -0.14 0.01 -0.22 0.04 34 35 36 A A A Frequencies -- 3086.3970 3086.4050 3086.4621 Red. masses -- 1.0303 1.0303 1.0303 Frc consts -- 5.7826 5.7826 5.7828 IR Inten -- 1.0651 1.0657 1.0660 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.02 0.00 0.00 0.00 0.00 -0.01 0.03 0.00 3 1 0.08 0.10 0.18 0.01 0.01 0.01 -0.15 -0.20 -0.37 4 1 -0.21 -0.01 0.00 -0.01 0.00 0.00 0.45 0.01 0.00 5 1 0.08 0.10 -0.18 0.00 0.00 0.00 -0.15 -0.20 0.37 6 6 0.00 0.01 -0.01 -0.01 -0.02 0.03 0.01 0.01 -0.02 7 1 0.05 -0.14 0.00 -0.14 0.38 0.01 0.08 -0.23 -0.01 8 1 -0.14 0.00 0.00 0.41 -0.01 0.01 -0.25 0.00 -0.01 9 1 0.05 0.07 0.12 -0.14 -0.20 -0.32 0.09 0.12 0.20 10 6 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.15 -0.24 0.41 -0.01 -0.01 0.02 -0.02 -0.03 0.04 12 1 -0.15 0.47 0.00 0.00 0.01 0.00 -0.02 0.06 0.00 13 1 -0.15 -0.24 -0.41 0.00 0.00 0.00 -0.02 -0.03 -0.04 14 6 0.00 0.00 0.01 0.01 0.02 0.03 0.01 0.01 0.02 15 1 0.05 -0.12 0.00 0.14 -0.39 0.01 0.09 -0.24 0.01 16 1 0.05 0.06 -0.10 0.14 0.20 -0.32 0.09 0.13 -0.21 17 1 -0.12 0.00 0.00 -0.41 0.01 0.01 -0.26 0.00 0.01 37 38 39 A A A Frequencies -- 3094.9786 3187.5439 3187.5555 Red. masses -- 1.0325 1.1088 1.1088 Frc consts -- 5.8273 6.6376 6.6376 IR Inten -- 0.0000 0.0001 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.02 0.00 0.00 0.00 0.06 0.00 0.00 0.00 3 1 0.10 0.13 0.24 -0.15 -0.19 -0.34 0.00 0.00 0.00 4 1 -0.29 -0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 5 1 0.10 0.13 -0.24 0.14 0.19 -0.33 0.00 0.00 0.00 6 6 0.01 0.01 -0.02 0.02 -0.05 -0.02 -0.04 -0.02 -0.03 7 1 0.10 -0.27 -0.01 -0.15 0.42 0.01 -0.02 0.03 0.00 8 1 -0.29 0.00 -0.01 -0.17 0.00 -0.01 0.38 -0.01 0.00 9 1 0.10 0.14 0.23 0.10 0.13 0.22 0.14 0.20 0.34 10 6 -0.02 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.06 11 1 0.09 0.14 -0.24 -0.05 -0.07 0.12 0.13 0.20 -0.34 12 1 0.09 -0.27 0.00 0.00 0.01 0.00 0.00 0.00 0.01 13 1 0.09 0.14 0.24 0.05 0.07 0.13 -0.13 -0.20 -0.34 14 6 0.01 0.01 0.02 -0.02 0.05 -0.02 0.04 0.02 -0.03 15 1 0.10 -0.27 0.01 0.16 -0.42 0.01 0.02 -0.03 0.00 16 1 0.10 0.14 -0.23 -0.10 -0.13 0.22 -0.14 -0.20 0.33 17 1 -0.29 0.00 0.01 0.18 0.00 -0.01 -0.38 0.01 0.00 40 41 42 A A A Frequencies -- 3187.6189 3188.4588 3188.5030 Red. masses -- 1.1088 1.1101 1.1101 Frc consts -- 6.6379 6.6494 6.6496 IR Inten -- 0.0000 0.0000 0.0001 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.05 -0.02 0.00 0.00 0.00 0.05 -0.05 -0.02 0.00 3 1 0.08 0.11 0.20 -0.13 -0.17 -0.30 0.06 0.09 0.17 4 1 0.49 0.01 0.00 -0.01 0.00 0.01 0.42 0.01 0.00 5 1 0.08 0.11 -0.21 0.13 0.17 -0.30 0.07 0.10 -0.18 6 6 0.03 -0.02 0.00 -0.04 0.02 0.00 0.02 0.03 0.03 7 1 -0.09 0.25 0.01 0.11 -0.31 -0.01 0.08 -0.19 0.00 8 1 -0.25 0.00 -0.01 0.37 0.00 0.01 -0.20 0.01 0.00 9 1 0.01 0.01 0.01 0.01 0.03 0.03 -0.14 -0.20 -0.33 10 6 0.00 0.06 0.00 0.00 0.00 -0.05 0.00 -0.05 0.00 11 1 -0.08 -0.11 0.21 -0.11 -0.17 0.28 0.06 0.08 -0.16 12 1 0.16 -0.48 0.00 0.00 -0.01 -0.01 -0.12 0.37 0.00 13 1 -0.08 -0.11 -0.21 0.10 0.17 0.28 0.06 0.09 0.17 14 6 0.03 -0.02 0.00 0.04 -0.03 0.00 0.02 0.03 -0.03 15 1 -0.08 0.23 -0.01 -0.11 0.31 -0.01 0.07 -0.18 0.00 16 1 0.01 0.00 -0.01 0.00 -0.02 0.02 -0.14 -0.20 0.33 17 1 -0.24 0.00 0.01 -0.36 0.00 0.01 -0.22 0.01 0.00 43 44 45 A A A Frequencies -- 3193.5086 3193.5319 3193.5577 Red. masses -- 1.1088 1.1088 1.1088 Frc consts -- 6.6624 6.6625 6.6625 IR Inten -- 0.7957 0.7966 0.7961 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.00 0.00 0.00 0.00 0.06 -0.05 -0.02 0.00 3 1 -0.02 -0.02 -0.04 -0.16 -0.21 -0.37 0.07 0.10 0.18 4 1 -0.05 0.00 0.00 -0.03 0.00 0.01 0.49 0.01 0.00 5 1 -0.01 -0.01 0.02 0.15 0.19 -0.34 0.09 0.12 -0.23 6 6 -0.02 0.05 0.02 0.02 0.02 0.02 -0.05 0.00 -0.02 7 1 0.16 -0.43 -0.01 0.04 -0.10 0.00 0.04 -0.13 -0.01 8 1 0.18 0.00 0.01 -0.17 0.01 0.00 0.43 -0.01 0.01 9 1 -0.10 -0.13 -0.22 -0.10 -0.15 -0.25 0.09 0.14 0.23 10 6 0.00 0.06 0.00 0.00 0.00 0.06 0.00 -0.01 0.00 11 1 -0.07 -0.10 0.19 0.13 0.21 -0.35 0.03 0.04 -0.08 12 1 0.15 -0.47 0.00 0.00 0.01 0.01 -0.03 0.10 0.00 13 1 -0.08 -0.11 -0.21 -0.13 -0.20 -0.34 0.01 0.02 0.03 14 6 -0.02 0.05 -0.02 -0.01 -0.02 0.02 -0.05 0.00 0.02 15 1 0.16 -0.43 0.01 -0.06 0.14 0.00 0.04 -0.12 0.01 16 1 -0.09 -0.12 0.20 0.10 0.14 -0.23 0.11 0.16 -0.26 17 1 0.19 0.00 -0.01 0.10 -0.01 0.00 0.45 -0.01 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 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 -- 390.82788 390.83148 390.83483 X -0.06421 0.00442 0.99793 Y 0.99793 -0.00238 0.06422 Z 0.00266 0.99999 -0.00426 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22162 0.22161 0.22161 Rotational constants (GHZ): 4.61774 4.61770 4.61766 Zero-point vibrational energy 430858.6 (Joules/Mol) 102.97769 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 267.71 417.03 417.76 418.10 519.53 (Kelvin) 519.77 655.80 656.24 656.46 1059.06 1352.76 1352.78 1352.93 1549.81 1549.83 1549.85 1703.41 1703.50 1878.72 1878.75 1878.79 2093.41 2093.53 2093.86 2139.29 2139.49 2139.59 2160.92 2161.02 2175.67 2204.07 2204.13 2204.16 4440.63 4440.64 4440.73 4452.98 4586.16 4586.18 4586.27 4587.48 4587.54 4594.74 4594.77 4594.81 Zero-point correction= 0.164105 (Hartree/Particle) Thermal correction to Energy= 0.170742 Thermal correction to Enthalpy= 0.171686 Thermal correction to Gibbs Free Energy= 0.135191 Sum of electronic and zero-point Energies= -214.017168 Sum of electronic and thermal Energies= -214.010532 Sum of electronic and thermal Enthalpies= -214.009587 Sum of electronic and thermal Free Energies= -214.046082 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.142 24.835 76.810 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.824 Rotational 0.889 2.981 25.593 Vibrational 105.364 18.873 12.393 Vibration 1 0.632 1.859 2.267 Vibration 2 0.686 1.693 1.475 Vibration 3 0.686 1.692 1.472 Vibration 4 0.687 1.691 1.471 Vibration 5 0.735 1.552 1.117 Vibration 6 0.735 1.552 1.117 Vibration 7 0.814 1.348 0.778 Vibration 8 0.814 1.347 0.778 Vibration 9 0.814 1.347 0.777 Q Log10(Q) Ln(Q) Total Bot 0.655773D-62 -62.183247 -143.182216 Total V=0 0.199449D+14 13.299832 30.623995 Vib (Bot) 0.299066D-74 -74.524233 -171.598388 Vib (Bot) 1 0.107715D+01 0.032274 0.074315 Vib (Bot) 2 0.659810D+00 -0.180581 -0.415803 Vib (Bot) 3 0.658489D+00 -0.181451 -0.417807 Vib (Bot) 4 0.657865D+00 -0.181863 -0.418756 Vib (Bot) 5 0.507226D+00 -0.294798 -0.678798 Vib (Bot) 6 0.506944D+00 -0.295040 -0.679354 Vib (Bot) 7 0.374451D+00 -0.426604 -0.982293 Vib (Bot) 8 0.374110D+00 -0.427001 -0.983206 Vib (Bot) 9 0.373934D+00 -0.427205 -0.983676 Vib (V=0) 0.909590D+01 0.958846 2.207823 Vib (V=0) 1 0.168754D+01 0.227253 0.523270 Vib (V=0) 2 0.132786D+01 0.123152 0.283567 Vib (V=0) 3 0.132681D+01 0.122807 0.282775 Vib (V=0) 4 0.132631D+01 0.122645 0.282400 Vib (V=0) 5 0.121224D+01 0.083587 0.192466 Vib (V=0) 6 0.121203D+01 0.083515 0.192300 Vib (V=0) 7 0.112467D+01 0.051026 0.117491 Vib (V=0) 8 0.112447D+01 0.050946 0.117308 Vib (V=0) 9 0.112436D+01 0.050906 0.117215 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250701D+08 7.399156 17.037186 Rotational 0.874642D+05 4.941831 11.378985 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000625 -0.000001094 0.000000313 2 6 0.000036828 -0.000100445 0.000000504 3 1 0.000022197 0.000033000 0.000054855 4 1 -0.000067936 0.000001346 0.000000231 5 1 0.000021680 0.000032727 -0.000055054 6 6 0.000036824 0.000051091 -0.000088521 7 1 0.000023625 -0.000063650 0.000002179 8 1 -0.000068225 -0.000002298 0.000000110 9 1 0.000020389 0.000032233 0.000056374 10 6 -0.000109195 -0.000001532 -0.000001565 11 1 0.000024004 0.000032314 -0.000054694 12 1 0.000023704 -0.000063356 -0.000000382 13 1 0.000024106 0.000031675 0.000055808 14 6 0.000034672 0.000052462 0.000088173 15 1 0.000021802 -0.000064851 -0.000000809 16 1 0.000022478 0.000030697 -0.000056225 17 1 -0.000067577 -0.000000318 -0.000001296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109195 RMS 0.000044796 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 --- 0.00132 0.00340 0.00341 0.00341 0.01072 Eigenvalues --- 0.01074 0.01713 0.01716 0.01718 0.05297 Eigenvalues --- 0.06377 0.06378 0.06379 0.06863 0.06864 Eigenvalues --- 0.06866 0.07903 0.07904 0.10820 0.10821 Eigenvalues --- 0.10821 0.11210 0.11210 0.11211 0.13245 Eigenvalues --- 0.13246 0.19576 0.19578 0.19579 0.23927 Eigenvalues --- 0.42127 0.42127 0.42130 0.61861 0.67074 Eigenvalues --- 0.67076 0.67078 0.77859 0.77861 0.77863 Eigenvalues --- 0.90569 0.90574 0.90575 0.94052 0.94052 Angle between quadratic step and forces= 75.03 degrees. Linear search not attempted -- first point. TrRot= -0.000008 0.000003 0.000002 0.000001 -0.000002 0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.92932 0.00000 0.00000 0.00000 0.00000 -0.92932 Y1 -3.12893 0.00000 0.00000 0.00000 0.00000 -3.12893 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 0.02161 0.00004 0.00000 0.00008 0.00009 0.02170 Y2 -5.81798 -0.00010 0.00000 -0.00012 -0.00012 -5.81810 Z2 0.00014 0.00000 0.00000 0.00002 0.00002 0.00016 X3 -0.67514 0.00002 0.00000 0.00048 0.00050 -0.67465 Y3 -6.77203 0.00003 0.00000 0.00015 0.00015 -6.77188 Z3 -1.68780 0.00005 0.00000 -0.00006 -0.00006 -1.68786 X4 2.08181 -0.00007 0.00000 -0.00011 -0.00011 2.08171 Y4 -5.79709 0.00000 0.00000 -0.00001 0.00000 -5.79709 Z4 -0.00017 0.00000 0.00000 0.00047 0.00047 0.00031 X5 -0.67464 0.00002 0.00000 -0.00025 -0.00024 -0.67488 Y5 -6.77167 0.00003 0.00000 -0.00009 -0.00009 -6.77176 Z5 1.68849 -0.00006 0.00000 -0.00033 -0.00033 1.68816 X6 0.02142 0.00004 0.00000 0.00005 0.00006 0.02147 Y6 -1.78431 0.00005 0.00000 0.00007 0.00007 -1.78424 Z6 -2.32883 -0.00009 0.00000 -0.00011 -0.00011 -2.32895 X7 -0.67611 0.00002 0.00000 0.00084 0.00084 -0.67527 Y7 0.15425 -0.00006 0.00000 0.00014 0.00014 0.15440 Z7 -2.31134 0.00000 0.00000 0.00043 0.00043 -2.31091 X8 2.08161 -0.00007 0.00000 -0.00014 -0.00014 2.08147 Y8 -1.79367 0.00000 0.00000 -0.00078 -0.00078 -1.79444 Z8 -2.31028 0.00000 0.00000 -0.00050 -0.00050 -2.31078 X9 -0.67419 0.00002 0.00000 -0.00068 -0.00068 -0.67486 Y9 -2.76999 0.00003 0.00000 0.00064 0.00065 -2.76935 Z9 -3.99900 0.00006 0.00000 0.00009 0.00009 -3.99890 X10 -3.78158 -0.00011 0.00000 -0.00015 -0.00015 -3.78173 Y10 -3.12914 0.00000 0.00000 -0.00004 -0.00004 -3.12918 Z10 -0.00018 0.00000 0.00000 -0.00003 -0.00003 -0.00021 X11 -4.44878 0.00002 0.00000 0.00000 0.00000 -4.44878 Y11 -4.10422 0.00003 0.00000 0.00048 0.00047 -4.10375 Z11 1.68770 -0.00005 0.00000 0.00009 0.00008 1.68778 X12 -4.44882 0.00002 0.00000 -0.00003 -0.00003 -4.44885 Y12 -1.17988 -0.00006 0.00000 -0.00020 -0.00021 -1.18009 Z12 0.00023 0.00000 0.00000 -0.00054 -0.00055 -0.00032 X13 -4.44856 0.00002 0.00000 0.00003 0.00003 -4.44853 Y13 -4.10343 0.00003 0.00000 -0.00041 -0.00042 -4.10384 Z13 -1.68861 0.00006 0.00000 0.00036 0.00035 -1.68826 X14 0.02112 0.00003 0.00000 0.00001 0.00000 0.02112 Y14 -1.78417 0.00005 0.00000 0.00009 0.00009 -1.78408 Z14 2.32888 0.00009 0.00000 0.00012 0.00012 2.32900 X15 -0.67518 0.00002 0.00000 -0.00039 -0.00041 -0.67559 Y15 0.15483 -0.00006 0.00000 -0.00026 -0.00026 0.15456 Z15 2.31042 0.00000 0.00000 0.00028 0.00028 2.31070 X16 -0.67592 0.00002 0.00000 0.00044 0.00043 -0.67549 Y16 -2.76888 0.00003 0.00000 -0.00017 -0.00017 -2.76905 Z16 3.99901 -0.00006 0.00000 -0.00009 -0.00009 3.99892 X17 2.08132 -0.00007 0.00000 -0.00018 -0.00019 2.08113 Y17 -1.79482 0.00000 0.00000 0.00050 0.00051 -1.79431 Z17 2.31133 0.00000 0.00000 -0.00018 -0.00018 2.31115 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.000839 0.001800 YES RMS Displacement 0.000318 0.001200 YES Predicted change in Energy=-9.389273D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-137|Freq|RB3LYP|6-31G(d,p)|C4H12N1(1+)|DAW1 1|18-Nov-2013|0||# freq b3lyp/6-31g(d,p) nosymm geom=connectivity int= ultrafine scf=conver=9||NCH34+ FREQ||1,1|N,-0.491773,-1.655756,0.|C,0. 011438,-3.078745,0.000075|H,-0.35727,-3.583604,-0.893144|H,1.101649,-3 .067688,-0.000089|H,-0.357002,-3.583414,0.893512|C,0.011333,-0.944218, -1.232366|H,-0.35778,0.081627,-1.223106|H,1.101542,-0.949168,-1.222547 |H,-0.356764,-1.465816,-2.116178|C,-2.001128,-1.655869,-0.000096|H,-2. 354194,-2.171859,0.893093|H,-2.354215,-0.624368,0.000122|H,-2.354078,- 2.171439,-0.893575|C,0.011176,-0.944144,1.232388|H,-0.35729,0.08193,1. 222621|H,-0.357683,-1.46523,2.116184|H,1.101385,-0.949779,1.223105||Ve rsion=EM64W-G09RevD.01|HF=-214.1812731|RMSD=7.518e-010|RMSF=4.480e-005 |ZeroPoint=0.1641054|Thermal=0.1707416|Dipole=-0.0000091,0.000007,0.|D ipoleDeriv=-0.3630573,-0.0000135,-0.0000037,-0.0000541,-0.3630683,0.00 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Job cpu time: 0 days 0 hours 9 minutes 38.0 seconds. File lengths (MBytes): RWF= 35 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 18 12:39:30 2013.