Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3704. 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 16-Oct-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=5GB Default route: MaxDisk=10GB ------------------------------------------------ # freq b3lyp/6-31g(d,p) nosymm geom=connectivity ------------------------------------------------ 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=-5,140=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=1,31=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -3.00633 1.26644 -0.00021 H -2.6377 1.77144 0.89288 H -2.63772 1.77117 -0.89345 H -4.09643 1.2552 -0.00019 C -3.00607 -0.86818 1.23256 H -2.63747 -1.89414 1.22259 H -2.63697 -0.34704 2.1161 H -4.09619 -0.86271 1.22361 C -3.00607 -0.86854 -1.23236 H -2.63699 -0.34766 -2.11604 H -2.63747 -1.8945 -1.22208 H -4.09619 -0.86307 -1.22339 C -0.9938 -0.15698 0. H -0.64103 0.35861 -0.8934 H -0.64102 0.35889 0.89324 H -0.64165 -1.1887 0.00016 N -2.50324 -0.15669 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 -3.006333 1.266443 -0.000205 2 1 0 -2.637697 1.771439 0.892880 3 1 0 -2.637721 1.771172 -0.893451 4 1 0 -4.096429 1.255204 -0.000190 5 6 0 -3.006066 -0.868182 1.232563 6 1 0 -2.637468 -1.894142 1.222587 7 1 0 -2.636971 -0.347039 2.116097 8 1 0 -4.096189 -0.862706 1.223605 9 6 0 -3.006071 -0.868542 -1.232355 10 1 0 -2.636985 -0.347655 -2.116042 11 1 0 -2.637467 -1.894497 -1.222083 12 1 0 -4.096194 -0.863071 -1.223391 13 6 0 -0.993800 -0.156984 -0.000004 14 1 0 -0.641026 0.358611 -0.893403 15 1 0 -0.641022 0.358888 0.893235 16 1 0 -0.641648 -1.188698 0.000157 17 7 0 -2.503235 -0.156692 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090190 0.000000 3 H 1.090190 1.786331 0.000000 4 H 1.090154 1.786609 1.786608 0.000000 5 C 2.465024 2.686760 3.409077 2.686511 0.000000 6 H 3.408897 3.680379 4.232274 3.679963 1.090210 7 H 2.686724 2.446264 3.680244 3.029170 1.090162 8 H 2.686777 3.029075 3.680539 2.446062 1.090174 9 C 2.465026 3.409079 2.686750 2.686523 2.464918 10 H 2.686726 3.680241 2.446254 3.029185 3.408860 11 H 3.408899 4.232275 3.680371 3.679974 2.685977 12 H 2.686784 3.680552 3.029066 2.446080 2.687027 13 C 2.465042 2.686718 2.686728 3.408897 2.464597 14 H 2.686380 3.028793 2.445837 3.679880 3.408543 15 H 2.686371 2.445815 3.028795 3.679868 2.685941 16 H 3.408732 3.680160 3.680173 4.231804 2.685522 17 N 1.509444 2.129085 2.129084 2.128783 1.509393 6 7 8 9 10 6 H 0.000000 7 H 1.786586 0.000000 8 H 1.786541 1.786553 0.000000 9 C 2.685975 3.408861 2.687030 0.000000 10 H 3.679411 4.232139 3.680733 1.090161 0.000000 11 H 2.444670 3.679412 3.028837 1.090210 1.786584 12 H 3.028828 3.680734 2.446996 1.090174 1.786553 13 C 2.685906 2.685892 3.408824 2.464597 2.685894 14 H 3.679414 3.679515 4.232197 2.685932 2.444895 15 H 3.028269 2.444900 3.679622 3.408544 3.679513 16 H 2.444439 3.027690 3.679259 2.685532 3.027709 17 N 2.128725 2.128846 2.129124 1.509395 2.128847 11 12 13 14 15 11 H 0.000000 12 H 1.786540 0.000000 13 C 2.685902 3.408824 0.000000 14 H 3.028251 3.679617 1.090160 0.000000 15 H 3.679417 4.232198 1.090162 1.786638 0.000000 16 H 2.444446 3.679265 1.090158 1.786789 1.786788 17 N 2.128725 2.129125 1.509435 2.128739 2.128739 16 17 16 H 0.000000 17 N 2.128507 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): 4.6181888 4.6176736 4.6168496 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 213.0923722672 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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-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) = -214.181272676 A.U. after 12 cycles NFock= 12 Conv=0.24D-08 -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=43403637. 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 2.13D+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 9.77D-03. 51 vectors produced by pass 3 Test12= 4.43D-15 1.85D-09 XBig12= 2.53D-06 3.04D-04. 51 vectors produced by pass 4 Test12= 4.43D-15 1.85D-09 XBig12= 1.23D-09 6.42D-06. 9 vectors produced by pass 5 Test12= 4.43D-15 1.85D-09 XBig12= 5.42D-13 1.33D-07. 3 vectors produced by pass 6 Test12= 4.43D-15 1.85D-09 XBig12= 2.36D-16 3.10D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 267 with 54 vectors. Isotropic polarizability for W= 0.000000 47.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.64878 -10.41435 -10.41435 -10.41434 -10.41433 Alpha occ. eigenvalues -- -1.19646 -0.92558 -0.92557 -0.92554 -0.80745 Alpha occ. eigenvalues -- -0.69900 -0.69896 -0.69892 -0.62249 -0.62247 Alpha occ. eigenvalues -- -0.58037 -0.58035 -0.58034 -0.57938 -0.57934 Alpha occ. eigenvalues -- -0.57931 Alpha virt. eigenvalues -- -0.13303 -0.06862 -0.06667 -0.06663 -0.06660 Alpha virt. eigenvalues -- -0.02632 -0.02630 -0.02628 -0.01164 -0.01159 Alpha virt. eigenvalues -- -0.00428 -0.00427 -0.00426 0.03884 0.03888 Alpha virt. eigenvalues -- 0.03889 0.29163 0.29166 0.29169 0.29677 Alpha virt. eigenvalues -- 0.29680 0.37132 0.44836 0.44840 0.44844 Alpha virt. eigenvalues -- 0.54823 0.54827 0.54832 0.62472 0.62474 Alpha virt. eigenvalues -- 0.62486 0.67847 0.67854 0.67857 0.67966 Alpha virt. eigenvalues -- 0.73000 0.73115 0.73117 0.73117 0.73824 Alpha virt. eigenvalues -- 0.73827 0.77912 0.77914 0.77920 1.03587 Alpha virt. eigenvalues -- 1.03589 1.27478 1.27496 1.27523 1.30287 Alpha virt. eigenvalues -- 1.30288 1.30289 1.58825 1.61880 1.61883 Alpha virt. eigenvalues -- 1.61885 1.63903 1.63913 1.69269 1.69284 Alpha virt. eigenvalues -- 1.69297 1.82213 1.82224 1.82228 1.83657 Alpha virt. eigenvalues -- 1.86843 1.86854 1.86864 1.90601 1.91308 Alpha virt. eigenvalues -- 1.91310 1.91323 1.92352 1.92363 2.10489 Alpha virt. eigenvalues -- 2.10499 2.10503 2.21814 2.21831 2.21832 Alpha virt. eigenvalues -- 2.40726 2.40728 2.44135 2.44139 2.44145 Alpha virt. eigenvalues -- 2.47226 2.47812 2.47841 2.47845 2.66398 Alpha virt. eigenvalues -- 2.66404 2.66411 2.71261 2.71272 2.75267 Alpha virt. eigenvalues -- 2.75267 2.75286 2.95983 3.03755 3.03756 Alpha virt. eigenvalues -- 3.03772 3.20518 3.20518 3.20523 3.23319 Alpha virt. eigenvalues -- 3.23329 3.23331 3.32441 3.32449 3.96327 Alpha virt. eigenvalues -- 4.31131 4.33167 4.33175 4.33179 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928758 0.390112 0.390112 0.390123 -0.045895 0.003863 2 H 0.390112 0.499867 -0.023054 -0.023025 -0.002989 0.000011 3 H 0.390112 -0.023054 0.499868 -0.023025 0.003860 -0.000192 4 H 0.390123 -0.023025 -0.023025 0.499870 -0.002987 0.000010 5 C -0.045895 -0.002989 0.003860 -0.002987 4.928721 0.390116 6 H 0.003863 0.000011 -0.000192 0.000010 0.390116 0.499962 7 H -0.002986 0.003152 0.000010 -0.000389 0.390124 -0.023035 8 H -0.002987 -0.000389 0.000011 0.003155 0.390117 -0.023036 9 C -0.045895 0.003860 -0.002989 -0.002987 -0.045927 -0.002996 10 H -0.002986 0.000010 0.003152 -0.000389 0.003862 0.000011 11 H 0.003863 -0.000192 0.000011 0.000010 -0.002996 0.003163 12 H -0.002987 0.000011 -0.000389 0.003155 -0.002982 -0.000389 13 C -0.045885 -0.002990 -0.002989 0.003862 -0.045951 -0.002999 14 H -0.002987 -0.000389 0.003155 0.000010 0.003865 0.000011 15 H -0.002987 0.003155 -0.000389 0.000010 -0.002993 -0.000390 16 H 0.003864 0.000011 0.000011 -0.000193 -0.002995 0.003164 17 N 0.240703 -0.028831 -0.028831 -0.028855 0.240703 -0.028854 7 8 9 10 11 12 1 C -0.002986 -0.002987 -0.045895 -0.002986 0.003863 -0.002987 2 H 0.003152 -0.000389 0.003860 0.000010 -0.000192 0.000011 3 H 0.000010 0.000011 -0.002989 0.003152 0.000011 -0.000389 4 H -0.000389 0.003155 -0.002987 -0.000389 0.000010 0.003155 5 C 0.390124 0.390117 -0.045927 0.003862 -0.002996 -0.002982 6 H -0.023035 -0.023036 -0.002996 0.000011 0.003163 -0.000389 7 H 0.499909 -0.023035 0.003862 -0.000192 0.000011 0.000010 8 H -0.023035 0.499856 -0.002982 0.000010 -0.000389 0.003148 9 C 0.003862 -0.002982 4.928721 0.390124 0.390116 0.390117 10 H -0.000192 0.000010 0.390124 0.499909 -0.023035 -0.023035 11 H 0.000011 -0.000389 0.390116 -0.023035 0.499962 -0.023036 12 H 0.000010 0.003148 0.390117 -0.023035 -0.023036 0.499856 13 C -0.002995 0.003863 -0.045951 -0.002995 -0.002999 0.003863 14 H 0.000011 -0.000192 -0.002993 0.003160 -0.000390 0.000010 15 H 0.003160 0.000010 0.003865 0.000011 0.000011 -0.000192 16 H -0.000390 0.000011 -0.002995 -0.000390 0.003164 0.000011 17 N -0.028848 -0.028829 0.240703 -0.028847 -0.028854 -0.028829 13 14 15 16 17 1 C -0.045885 -0.002987 -0.002987 0.003864 0.240703 2 H -0.002990 -0.000389 0.003155 0.000011 -0.028831 3 H -0.002989 0.003155 -0.000389 0.000011 -0.028831 4 H 0.003862 0.000010 0.000010 -0.000193 -0.028855 5 C -0.045951 0.003865 -0.002993 -0.002995 0.240703 6 H -0.002999 0.000011 -0.000390 0.003164 -0.028854 7 H -0.002995 0.000011 0.003160 -0.000390 -0.028848 8 H 0.003863 -0.000192 0.000010 0.000011 -0.028829 9 C -0.045951 -0.002993 0.003865 -0.002995 0.240703 10 H -0.002995 0.003160 0.000011 -0.000390 -0.028847 11 H -0.002999 -0.000390 0.000011 0.003164 -0.028854 12 H 0.003863 0.000010 -0.000192 0.000011 -0.028829 13 C 4.928694 0.390128 0.390128 0.390131 0.240634 14 H 0.390128 0.499898 -0.023033 -0.023021 -0.028861 15 H 0.390128 -0.023033 0.499899 -0.023021 -0.028861 16 H 0.390131 -0.023021 -0.023021 0.499939 -0.028878 17 N 0.240634 -0.028861 -0.028861 -0.028878 6.780301 Mulliken charges: 1 1 C -0.195803 2 H 0.181671 3 H 0.181671 4 H 0.181644 5 C -0.195653 6 H 0.181582 7 H 0.181621 8 H 0.181659 9 C -0.195653 10 H 0.181621 11 H 0.181582 12 H 0.181659 13 C -0.195547 14 H 0.181616 15 H 0.181616 16 H 0.181579 17 N -0.396865 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349183 5 C 0.349208 9 C 0.349208 13 C 0.349265 17 N -0.396865 APT charges: 1 1 C 0.190771 2 H 0.050000 3 H 0.050000 4 H 0.049963 5 C 0.190834 6 H 0.049902 7 H 0.049961 8 H 0.049984 9 C 0.190834 10 H 0.049961 11 H 0.049902 12 H 0.049984 13 C 0.190902 14 H 0.049950 15 H 0.049950 16 H 0.049975 17 N -0.362874 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.340734 5 C 0.340681 9 C 0.340682 13 C 0.340777 17 N -0.362874 Electronic spatial extent (au): = 1390.5224 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -12.0231 Y= -0.7529 Z= 0.0000 Tot= 12.0467 Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.2544 YY= -25.7178 ZZ= -25.8386 XY= 1.8849 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 20.0218 YY= -9.9505 ZZ= -10.0713 XY= 1.8849 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 119.8407 YYY= 12.9473 ZZZ= 0.0003 XYY= 63.8058 XXY= -0.6660 XXZ= 0.0000 XZZ= 64.1084 YZZ= 3.2481 YYZ= -0.0003 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -962.4552 YYYY= -175.8527 ZZZZ= -171.5293 XXXY= -18.7772 XXXZ= -0.0001 YYYX= -36.6376 YYYZ= 0.0001 ZZZX= -0.0026 ZZZY= -0.0002 XXYY= -219.2885 XXZZ= -219.3986 YYZZ= -57.5688 XXYZ= 0.0001 YYXZ= 0.0029 ZZXY= -3.5217 N-N= 2.130923722672D+02 E-N=-9.116453274892D+02 KE= 2.120121037802D+02 Exact polarizability: 47.611 0.001 47.619 0.000 0.000 47.613 Approx polarizability: 63.536 0.003 63.545 0.000 0.000 63.536 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 --- -14.9896 -4.1878 -0.0010 -0.0009 0.0004 9.2904 Low frequencies --- 179.1845 278.4764 285.3303 Diagonal vibrational polarizability: 1.4006086 1.4014990 1.4001141 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 -- 179.1596 278.4668 285.3261 Red. masses -- 1.0079 1.0329 1.0330 Frc consts -- 0.0191 0.0472 0.0495 IR Inten -- 0.0000 0.0000 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 0.01 0.00 0.00 0.00 -0.02 2 1 0.23 0.08 -0.14 0.04 0.00 0.00 0.30 0.12 -0.21 3 1 -0.23 -0.08 -0.14 0.04 0.00 0.00 -0.30 -0.12 -0.21 4 1 0.00 0.00 0.28 0.03 0.04 0.00 0.00 0.00 0.35 5 6 0.00 0.00 0.00 -0.01 0.01 0.00 -0.02 0.01 0.00 6 1 0.25 0.09 0.15 0.31 0.12 0.21 -0.25 -0.07 -0.13 7 1 -0.25 0.17 0.00 -0.35 0.25 0.00 0.19 -0.14 0.00 8 1 0.00 -0.27 -0.15 -0.01 -0.33 -0.21 -0.02 0.25 0.11 9 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.02 -0.01 0.00 10 1 0.25 -0.17 0.00 -0.35 0.25 0.00 -0.19 0.14 0.00 11 1 -0.25 -0.09 0.15 0.31 0.12 -0.21 0.25 0.07 -0.13 12 1 0.00 0.27 -0.15 -0.01 -0.33 0.21 0.02 -0.25 0.12 13 6 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 0.03 14 1 0.00 0.23 0.13 0.01 -0.04 0.00 0.02 0.19 0.14 15 1 0.00 -0.23 0.13 0.01 -0.04 0.00 -0.02 -0.19 0.14 16 1 0.00 0.00 -0.27 -0.02 -0.04 0.00 0.00 0.00 -0.18 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 5 6 A A A Frequencies -- 292.7057 358.2088 359.6769 Red. masses -- 1.0330 2.3373 2.3401 Frc consts -- 0.0521 0.1767 0.1784 IR Inten -- 0.0002 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.16 0.06 0.00 0.00 0.00 0.17 2 1 0.28 0.08 -0.14 0.26 0.00 0.00 0.05 -0.15 0.24 3 1 -0.28 -0.08 -0.14 0.26 0.00 0.00 -0.05 0.15 0.24 4 1 0.00 0.00 0.36 0.16 0.25 0.00 0.00 0.00 0.25 5 6 -0.01 -0.02 -0.02 -0.08 -0.12 -0.10 -0.14 0.10 0.00 6 1 0.03 -0.01 -0.01 -0.08 -0.12 -0.22 -0.25 0.06 0.13 7 1 -0.06 -0.01 0.00 -0.17 -0.25 0.01 -0.20 0.14 0.00 8 1 -0.01 -0.06 -0.05 -0.08 -0.12 -0.21 -0.14 0.21 -0.13 9 6 0.01 0.02 -0.02 -0.08 -0.12 0.10 0.14 -0.10 0.00 10 1 0.06 0.01 0.00 -0.17 -0.25 -0.01 0.20 -0.14 0.00 11 1 -0.03 0.01 -0.01 -0.08 -0.12 0.22 0.25 -0.06 0.13 12 1 0.01 0.06 -0.05 -0.08 -0.12 0.21 0.14 -0.21 -0.13 13 6 0.00 0.00 0.01 0.00 0.17 0.00 0.00 0.00 -0.17 14 1 0.01 -0.40 -0.22 -0.09 0.24 0.00 -0.15 0.00 -0.23 15 1 -0.01 0.40 -0.22 -0.09 0.24 0.00 0.15 0.00 -0.23 16 1 0.00 0.00 0.48 0.17 0.23 0.00 0.00 0.00 -0.24 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 9 A A A Frequencies -- 452.6548 454.0383 454.8130 Red. masses -- 2.3561 2.3596 2.3620 Frc consts -- 0.2844 0.2866 0.2879 IR Inten -- 0.2475 0.2441 0.2418 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.19 0.00 0.13 0.03 0.00 0.00 0.00 0.13 2 1 -0.04 0.17 0.00 0.27 -0.07 -0.01 0.08 -0.23 0.23 3 1 -0.04 0.17 0.00 0.27 -0.07 0.01 -0.08 0.23 0.23 4 1 -0.06 0.20 0.00 0.12 0.33 0.00 0.00 0.00 0.24 5 6 0.09 -0.07 -0.08 0.06 -0.02 0.13 0.09 0.13 -0.09 6 1 0.22 -0.02 -0.31 0.15 0.01 0.15 0.09 0.13 0.02 7 1 0.10 -0.21 0.00 0.21 0.08 0.01 0.16 0.23 -0.18 8 1 0.08 -0.23 0.02 0.06 -0.10 0.35 0.09 0.12 0.02 9 6 0.09 -0.07 0.08 0.06 -0.02 -0.13 -0.09 -0.13 -0.09 10 1 0.11 -0.21 0.01 0.21 0.08 -0.01 -0.16 -0.23 -0.18 11 1 0.22 -0.02 0.31 0.15 0.01 -0.15 -0.09 -0.13 0.02 12 1 0.09 -0.23 -0.02 0.06 -0.10 -0.35 -0.09 -0.12 0.02 13 6 -0.08 -0.12 0.00 -0.18 0.05 0.00 0.00 0.00 0.13 14 1 0.05 -0.22 0.00 -0.22 0.09 0.01 0.24 0.00 0.23 15 1 0.05 -0.22 0.00 -0.22 0.09 -0.01 -0.24 0.00 0.23 16 1 -0.33 -0.21 0.00 -0.06 0.10 0.00 0.00 0.00 0.25 17 7 -0.06 0.14 0.00 -0.14 -0.06 0.00 0.00 0.00 -0.15 10 11 12 A A A Frequencies -- 735.7790 938.9123 939.2566 Red. masses -- 3.9957 2.6856 2.6758 Frc consts -- 1.2745 1.3949 1.3908 IR Inten -- 0.0000 21.6749 21.7656 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.25 0.00 0.02 -0.18 0.00 0.10 -0.14 0.00 2 1 -0.08 0.23 0.01 0.15 -0.22 -0.03 -0.10 0.01 0.00 3 1 -0.08 0.23 -0.01 0.15 -0.22 0.03 -0.10 0.01 0.00 4 1 -0.09 0.23 0.00 0.01 0.19 0.00 0.10 -0.40 0.00 5 6 -0.09 -0.12 0.21 -0.05 0.04 -0.02 -0.03 -0.03 0.14 6 1 -0.08 -0.12 0.20 0.20 0.13 -0.26 0.01 -0.01 -0.16 7 1 -0.08 -0.11 0.21 0.12 -0.04 -0.05 -0.15 -0.24 0.32 8 1 -0.09 -0.11 0.20 -0.05 -0.22 0.29 -0.03 -0.07 -0.07 9 6 -0.09 -0.12 -0.21 -0.05 0.04 0.02 -0.03 -0.03 -0.14 10 1 -0.08 -0.11 -0.21 0.12 -0.04 0.05 -0.15 -0.24 -0.32 11 1 -0.08 -0.12 -0.20 0.20 0.13 0.26 0.01 -0.01 0.16 12 1 -0.09 -0.11 -0.20 -0.05 -0.22 -0.29 -0.03 -0.07 0.07 13 6 0.26 0.00 0.00 0.21 0.03 0.00 -0.11 0.05 0.00 14 1 0.25 0.00 -0.01 0.24 -0.04 -0.03 0.11 -0.10 -0.01 15 1 0.25 0.00 0.01 0.24 -0.04 0.03 0.11 -0.10 0.01 16 1 0.25 -0.01 0.00 -0.05 -0.06 0.00 -0.43 -0.05 0.00 17 7 0.00 0.00 0.00 -0.21 0.11 0.00 0.11 0.21 0.00 13 14 15 A A A Frequencies -- 939.8532 1074.8808 1075.3682 Red. masses -- 2.6847 1.1935 1.1939 Frc consts -- 1.3972 0.8124 0.8135 IR Inten -- 21.8745 0.0058 0.0002 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.06 -0.08 -0.03 0.00 0.00 0.00 -0.08 2 1 0.10 -0.35 0.09 0.22 -0.16 -0.05 0.08 -0.38 0.10 3 1 -0.10 0.35 0.09 0.22 -0.16 0.05 -0.08 0.38 0.10 4 1 0.00 0.00 0.12 -0.08 0.46 0.00 0.00 0.00 0.18 5 6 -0.08 -0.12 0.14 0.04 -0.03 0.00 -0.01 0.06 0.03 6 1 -0.03 -0.10 0.23 -0.14 -0.09 0.17 0.10 0.11 -0.36 7 1 0.07 0.09 -0.05 -0.09 0.06 0.00 -0.05 -0.25 0.24 8 1 -0.08 -0.07 0.23 0.04 0.16 -0.17 -0.01 -0.17 -0.04 9 6 0.08 0.12 0.14 0.04 -0.03 0.00 0.01 -0.06 0.03 10 1 -0.07 -0.09 -0.05 -0.09 0.06 -0.01 0.05 0.26 0.24 11 1 0.03 0.10 0.23 -0.14 -0.09 -0.16 -0.10 -0.11 -0.36 12 1 0.08 0.07 0.23 0.04 0.16 0.17 0.01 0.17 -0.04 13 6 0.00 0.00 -0.06 0.00 0.08 0.00 0.00 0.00 0.01 14 1 0.35 0.02 0.08 0.22 -0.16 -0.05 -0.05 -0.01 -0.01 15 1 -0.35 -0.02 0.09 0.22 -0.16 0.05 0.05 0.00 -0.01 16 1 0.00 0.00 0.12 -0.45 -0.07 0.00 0.00 0.00 -0.03 17 7 0.00 0.00 -0.24 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 1075.8276 1181.9465 1182.6659 Red. masses -- 1.1938 1.3071 1.3068 Frc consts -- 0.8141 1.0759 1.0769 IR Inten -- 0.0008 0.0010 0.0002 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.08 0.03 0.00 0.00 0.00 -0.08 2 1 0.02 -0.08 0.02 -0.18 0.13 0.05 0.06 -0.31 0.07 3 1 -0.02 0.08 0.02 -0.18 0.13 -0.05 -0.06 0.31 0.07 4 1 0.00 0.00 0.04 0.08 -0.36 0.00 0.00 0.00 0.15 5 6 -0.06 -0.01 -0.03 -0.04 -0.06 -0.05 0.07 -0.05 0.00 6 1 0.17 0.07 0.01 0.04 -0.03 0.23 -0.19 -0.14 0.23 7 1 0.22 0.11 -0.22 0.14 0.20 -0.28 -0.13 0.09 0.00 8 1 -0.07 -0.15 0.36 -0.04 0.03 0.22 0.07 0.23 -0.23 9 6 0.06 0.01 -0.03 -0.04 -0.06 0.05 -0.07 0.05 0.00 10 1 -0.22 -0.11 -0.22 0.14 0.20 0.28 0.13 -0.09 0.00 11 1 -0.17 -0.08 0.01 0.04 -0.03 -0.23 0.19 0.14 0.23 12 1 0.07 0.15 0.36 -0.04 0.03 -0.22 -0.07 -0.23 -0.23 13 6 0.00 0.00 0.08 0.00 0.08 0.00 0.00 0.00 0.08 14 1 -0.39 -0.05 -0.10 0.19 -0.13 -0.05 -0.32 -0.05 -0.07 15 1 0.39 0.05 -0.10 0.19 -0.13 0.05 0.32 0.05 -0.07 16 1 0.00 0.00 -0.19 -0.38 -0.04 0.00 0.00 0.00 -0.16 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 1305.6069 1306.0261 1306.9123 Red. masses -- 2.0717 2.0689 2.0733 Frc consts -- 2.0807 2.0792 2.0864 IR Inten -- 1.1104 1.0547 1.1115 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.05 0.00 0.00 0.00 0.11 -0.05 0.05 0.00 2 1 -0.25 0.09 0.12 0.00 0.34 -0.09 0.10 -0.06 0.00 3 1 -0.25 0.09 -0.12 0.00 -0.34 -0.09 0.10 -0.06 0.00 4 1 0.09 -0.36 0.00 0.00 0.00 -0.29 -0.05 0.05 0.00 5 6 0.08 0.05 0.02 0.01 0.02 0.08 -0.07 0.08 0.01 6 1 -0.20 -0.05 -0.13 -0.06 0.00 -0.20 0.18 0.17 -0.25 7 1 -0.20 -0.11 0.23 -0.05 -0.08 0.16 0.18 -0.22 0.08 8 1 0.08 -0.02 -0.26 0.01 -0.06 -0.20 -0.07 -0.31 0.12 9 6 0.08 0.05 -0.02 -0.01 -0.02 0.08 -0.07 0.08 -0.01 10 1 -0.20 -0.11 -0.23 0.05 0.08 0.16 0.18 -0.22 -0.08 11 1 -0.20 -0.05 0.13 0.06 0.01 -0.19 0.18 0.17 0.25 12 1 0.08 -0.02 0.26 -0.01 0.05 -0.20 -0.07 -0.31 -0.12 13 6 0.06 0.06 0.00 0.00 0.00 0.11 -0.04 0.09 0.00 14 1 0.08 -0.12 -0.09 -0.32 -0.12 -0.09 0.17 -0.19 -0.08 15 1 0.08 -0.12 0.09 0.32 0.12 -0.09 0.17 -0.19 0.08 16 1 -0.26 -0.04 0.00 0.00 0.00 -0.29 -0.29 0.00 0.00 17 7 -0.18 -0.13 0.00 0.00 0.00 -0.22 0.13 -0.18 0.00 22 23 24 A A A Frequencies -- 1451.5905 1454.0408 1454.3670 Red. masses -- 1.1457 1.1450 1.1450 Frc consts -- 1.4223 1.4264 1.4269 IR Inten -- 5.2680 5.1966 5.3492 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.09 0.00 0.01 0.00 0.00 0.00 0.00 0.01 2 1 -0.24 0.41 -0.15 -0.04 0.03 0.00 0.01 0.02 -0.01 3 1 -0.24 0.41 0.15 -0.04 0.03 0.00 -0.01 -0.02 -0.01 4 1 0.01 0.50 0.00 0.01 0.02 0.00 0.00 0.00 -0.03 5 6 -0.01 -0.01 0.02 -0.01 -0.02 0.04 0.03 0.04 -0.06 6 1 0.07 0.03 -0.14 0.09 0.03 -0.23 -0.21 -0.06 0.34 7 1 0.09 0.08 -0.08 0.10 0.17 -0.13 -0.20 -0.28 0.23 8 1 -0.01 0.05 -0.13 0.00 0.12 -0.23 0.01 -0.21 0.34 9 6 -0.01 -0.01 -0.02 -0.01 -0.02 -0.04 -0.03 -0.04 -0.06 10 1 0.09 0.08 0.08 0.10 0.17 0.13 0.20 0.28 0.23 11 1 0.07 0.03 0.14 0.09 0.03 0.23 0.21 0.06 0.34 12 1 -0.01 0.05 0.13 0.00 0.12 0.23 -0.01 0.21 0.34 13 6 0.04 0.01 0.00 -0.08 0.00 0.00 0.00 0.00 0.01 14 1 -0.18 0.01 -0.07 0.43 -0.09 0.14 -0.01 -0.01 -0.01 15 1 -0.18 0.01 0.07 0.43 -0.09 -0.14 0.02 0.01 -0.01 16 1 -0.19 -0.07 0.00 0.41 0.16 0.00 0.00 0.00 -0.03 17 7 0.02 -0.03 0.00 -0.03 -0.02 0.00 0.00 0.00 -0.04 25 26 27 A A A Frequencies -- 1485.6767 1486.2023 1486.7775 Red. masses -- 1.0440 1.0446 1.0438 Frc consts -- 1.3577 1.3594 1.3594 IR Inten -- 0.0045 0.0305 0.0090 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 0.03 0.01 0.00 0.00 0.00 0.01 2 1 -0.26 0.09 0.04 -0.27 -0.20 0.24 0.09 -0.03 -0.01 3 1 0.26 -0.09 0.03 -0.27 -0.20 -0.24 -0.09 0.03 -0.01 4 1 0.00 0.00 0.40 0.02 0.25 0.00 0.00 0.00 -0.14 5 6 0.00 0.03 0.02 -0.02 0.01 0.00 0.03 0.00 0.01 6 1 -0.27 -0.08 0.06 0.05 0.03 0.18 -0.27 -0.10 -0.25 7 1 0.27 0.01 -0.10 0.20 -0.16 0.01 -0.18 0.27 -0.07 8 1 0.00 -0.36 -0.21 -0.01 -0.05 -0.16 0.02 -0.16 0.15 9 6 0.00 -0.03 0.02 -0.02 0.01 0.00 -0.03 0.00 0.01 10 1 -0.27 -0.01 -0.10 0.21 -0.16 -0.01 0.18 -0.27 -0.07 11 1 0.27 0.08 0.06 0.04 0.03 -0.18 0.27 0.10 -0.25 12 1 0.00 0.36 -0.21 -0.01 -0.06 0.16 -0.02 0.16 0.15 13 6 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 -0.03 14 1 0.00 0.01 0.00 0.11 0.29 0.22 -0.18 0.22 0.04 15 1 0.00 0.00 0.00 0.11 0.29 -0.22 0.18 -0.22 0.04 16 1 0.00 0.00 0.01 -0.19 -0.09 0.00 0.00 0.00 0.42 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1501.2674 1501.8173 1511.2053 Red. masses -- 1.0344 1.0348 1.1775 Frc consts -- 1.3736 1.3751 1.5844 IR Inten -- 0.0146 0.0299 0.0136 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 -0.02 -0.01 0.00 -0.02 0.06 0.00 2 1 -0.24 0.10 0.03 0.19 0.16 -0.18 0.13 -0.23 0.10 3 1 0.24 -0.10 0.03 0.19 0.16 0.18 0.13 -0.23 -0.10 4 1 0.00 0.00 0.37 -0.01 -0.19 0.00 -0.01 -0.27 0.00 5 6 0.02 -0.01 0.00 0.01 0.02 0.01 -0.02 -0.03 0.05 6 1 -0.05 -0.03 -0.23 -0.31 -0.10 -0.06 0.14 0.04 -0.24 7 1 -0.28 0.19 0.00 0.10 0.13 -0.11 0.15 0.19 -0.15 8 1 0.01 0.07 0.23 0.00 -0.33 -0.07 -0.02 0.14 -0.25 9 6 -0.02 0.01 0.00 0.01 0.02 -0.01 -0.02 -0.03 -0.05 10 1 0.28 -0.19 0.00 0.11 0.13 0.11 0.15 0.19 0.15 11 1 0.05 0.03 -0.23 -0.31 -0.10 0.05 0.14 0.04 0.24 12 1 -0.01 -0.07 0.23 0.00 -0.33 0.07 -0.02 0.14 0.25 13 6 0.00 0.00 0.03 0.00 -0.03 0.00 0.06 0.00 0.00 14 1 0.16 -0.19 -0.03 0.09 0.25 0.19 -0.26 0.08 -0.08 15 1 -0.17 0.19 -0.03 0.09 0.25 -0.19 -0.26 0.08 0.08 16 1 0.00 0.00 -0.36 -0.19 -0.08 0.00 -0.28 -0.12 0.00 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1530.2400 1531.3104 1532.5778 Red. masses -- 1.0587 1.0585 1.0583 Frc consts -- 1.4607 1.4623 1.4646 IR Inten -- 53.6118 53.6972 53.4123 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 -0.02 2 1 0.18 0.16 -0.18 0.14 0.15 -0.14 -0.28 0.14 0.03 3 1 0.18 0.16 0.18 0.14 0.15 0.14 0.28 -0.14 0.03 4 1 0.00 -0.22 0.00 -0.01 -0.16 0.00 0.00 0.00 0.41 5 6 -0.02 0.01 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.00 6 1 0.13 0.05 0.30 0.27 0.09 -0.04 0.20 0.07 0.04 7 1 0.30 -0.27 0.03 -0.19 -0.08 0.11 -0.08 -0.11 0.09 8 1 -0.01 0.03 -0.29 0.00 0.31 0.12 -0.01 0.21 0.04 9 6 -0.02 0.01 0.00 0.00 -0.01 0.01 0.01 0.01 0.00 10 1 0.30 -0.27 -0.03 -0.19 -0.08 -0.11 0.08 0.11 0.09 11 1 0.13 0.05 -0.30 0.27 0.09 0.04 -0.20 -0.07 0.04 12 1 -0.01 0.03 0.29 0.00 0.31 -0.12 0.01 -0.21 0.04 13 6 0.01 0.01 0.00 0.00 -0.02 0.00 0.00 0.00 -0.02 14 1 -0.03 -0.10 -0.08 0.13 0.28 0.22 -0.23 0.23 0.03 15 1 -0.03 -0.10 0.08 0.13 0.28 -0.22 0.23 -0.23 0.03 16 1 0.10 0.04 0.00 -0.24 -0.10 0.00 0.00 0.00 0.42 17 7 -0.05 0.02 0.00 -0.02 -0.05 0.00 0.00 0.00 -0.05 34 35 36 A A A Frequencies -- 3087.0152 3087.3685 3087.8750 Red. masses -- 1.0303 1.0303 1.0302 Frc consts -- 5.7851 5.7862 5.7877 IR Inten -- 1.0633 1.0585 1.0732 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.03 0.00 -0.01 0.02 0.00 2 1 0.00 0.00 0.01 -0.12 -0.16 -0.29 -0.12 -0.15 -0.28 3 1 0.00 0.00 0.01 -0.12 -0.16 0.29 -0.12 -0.15 0.28 4 1 0.00 0.00 0.00 0.37 0.01 0.00 0.33 0.01 0.00 5 6 -0.01 -0.02 0.03 0.01 0.01 -0.02 0.00 0.00 0.00 6 1 -0.14 0.39 0.01 0.10 -0.26 -0.01 -0.02 0.06 0.00 7 1 -0.14 -0.20 -0.32 0.10 0.14 0.24 -0.02 -0.03 -0.05 8 1 0.41 -0.01 0.01 -0.29 0.00 -0.01 0.05 0.00 0.00 9 6 0.01 0.02 0.03 0.01 0.01 0.02 0.00 0.00 0.00 10 1 0.14 0.20 -0.32 0.10 0.15 -0.24 -0.02 -0.03 0.05 11 1 0.14 -0.38 0.01 0.10 -0.27 0.01 -0.02 0.06 0.00 12 1 -0.41 0.01 0.01 -0.29 0.00 0.01 0.05 0.00 0.00 13 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.04 0.00 0.00 14 1 0.00 0.00 0.00 -0.06 -0.09 0.15 0.14 0.22 -0.38 15 1 0.00 0.00 0.01 -0.06 -0.09 -0.15 0.14 0.22 0.38 16 1 0.00 0.00 0.00 -0.06 0.18 0.00 0.14 -0.44 0.00 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 3096.2485 3188.3511 3188.6399 Red. masses -- 1.0325 1.1090 1.1089 Frc consts -- 5.8321 6.6423 6.6429 IR Inten -- 0.0010 0.0003 0.0024 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 0.00 0.00 0.03 -0.06 -0.02 0.00 2 1 -0.10 -0.14 -0.25 -0.09 -0.12 -0.21 0.09 0.12 0.23 3 1 -0.10 -0.14 0.25 0.09 0.12 -0.21 0.09 0.13 -0.24 4 1 0.30 0.01 0.00 0.00 0.00 0.00 0.55 0.01 0.00 5 6 -0.01 -0.01 0.02 0.03 -0.05 -0.02 0.03 -0.01 0.01 6 1 -0.10 0.26 0.00 -0.18 0.50 0.01 -0.07 0.21 0.01 7 1 -0.10 -0.14 -0.22 0.08 0.10 0.18 -0.02 -0.04 -0.06 8 1 0.28 0.00 0.00 -0.31 0.00 -0.01 -0.29 0.00 -0.01 9 6 -0.01 -0.01 -0.02 -0.03 0.05 -0.02 0.04 -0.01 -0.01 10 1 -0.10 -0.14 0.23 -0.08 -0.10 0.18 -0.03 -0.06 0.09 11 1 -0.10 0.26 0.00 0.18 -0.50 0.01 -0.07 0.21 -0.01 12 1 0.28 0.00 0.00 0.31 0.00 -0.01 -0.32 0.00 0.01 13 6 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 0.05 0.00 14 1 -0.09 -0.14 0.24 -0.02 -0.03 0.05 -0.06 -0.08 0.16 15 1 -0.09 -0.14 -0.24 0.02 0.03 0.05 -0.06 -0.09 -0.17 16 1 -0.09 0.28 0.00 0.00 0.00 0.00 0.12 -0.37 0.00 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3188.6546 3189.5298 3189.9702 Red. masses -- 1.1089 1.1101 1.1099 Frc consts -- 6.6431 6.6537 6.6542 IR Inten -- 0.0007 0.0003 0.0002 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.03 0.01 0.00 0.00 0.00 -0.06 2 1 -0.06 -0.08 -0.15 -0.04 -0.06 -0.12 0.16 0.21 0.38 3 1 0.06 0.07 -0.13 -0.05 -0.06 0.12 -0.16 -0.21 0.37 4 1 -0.02 0.00 0.00 -0.28 -0.01 0.00 0.00 0.00 -0.01 5 6 -0.05 -0.02 -0.03 -0.02 -0.04 -0.03 0.02 -0.02 0.00 6 1 -0.01 0.00 0.00 -0.09 0.24 0.00 -0.06 0.16 0.01 7 1 0.15 0.23 0.37 0.14 0.20 0.32 0.02 0.01 0.03 8 1 0.45 -0.01 0.01 0.15 -0.01 0.00 -0.14 0.00 -0.01 9 6 0.05 0.02 -0.03 -0.02 -0.04 0.03 -0.02 0.02 0.00 10 1 -0.15 -0.22 0.36 0.14 0.20 -0.32 -0.02 -0.02 0.03 11 1 0.01 -0.02 0.00 -0.09 0.24 0.00 0.06 -0.17 0.01 12 1 -0.43 0.01 0.01 0.15 -0.01 0.00 0.14 0.00 -0.01 13 6 0.00 0.00 0.03 0.00 0.06 0.00 0.00 0.00 0.07 14 1 0.08 0.12 -0.21 -0.08 -0.11 0.21 0.15 0.23 -0.40 15 1 -0.08 -0.12 -0.20 -0.08 -0.11 -0.21 -0.15 -0.23 -0.39 16 1 0.00 0.01 0.00 0.15 -0.47 0.00 0.00 0.00 0.01 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 3194.4828 3194.8427 3195.0614 Red. masses -- 1.1088 1.1088 1.1088 Frc consts -- 6.6666 6.6681 6.6689 IR Inten -- 0.8000 0.7895 0.7974 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 -0.05 -0.02 0.00 0.00 0.00 0.06 2 1 -0.03 -0.04 -0.07 0.08 0.11 0.21 -0.15 -0.20 -0.36 3 1 -0.03 -0.04 0.07 0.08 0.11 -0.20 0.15 0.20 -0.36 4 1 -0.20 0.00 0.00 0.48 0.01 0.00 0.00 0.00 0.01 5 6 0.04 -0.04 -0.01 -0.03 -0.02 -0.03 0.01 0.02 0.02 6 1 -0.16 0.43 0.01 -0.03 0.08 0.00 0.05 -0.11 0.00 7 1 0.05 0.05 0.09 0.13 0.19 0.30 -0.09 -0.13 -0.22 8 1 -0.34 0.00 -0.01 0.31 -0.01 0.00 -0.13 0.01 0.00 9 6 0.04 -0.04 0.01 -0.03 -0.02 0.03 -0.02 -0.02 0.02 10 1 0.04 0.05 -0.09 0.13 0.18 -0.30 0.10 0.14 -0.23 11 1 -0.16 0.43 -0.01 -0.03 0.08 0.00 -0.05 0.12 0.00 12 1 -0.35 0.00 0.01 0.31 -0.01 0.00 0.13 -0.01 0.00 13 6 0.00 -0.05 0.00 0.00 -0.04 0.00 0.00 0.00 0.06 14 1 0.06 0.09 -0.17 0.05 0.07 -0.13 0.14 0.21 -0.36 15 1 0.06 0.09 0.17 0.05 0.07 0.14 -0.14 -0.21 -0.36 16 1 -0.13 0.39 0.00 -0.09 0.29 0.00 0.00 0.00 0.01 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 -- 390.78983 390.83343 390.90318 X -0.35820 0.00230 0.93364 Y 0.93363 -0.00461 0.35821 Z 0.00513 0.99999 -0.00049 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22164 0.22161 0.22157 Rotational constants (GHZ): 4.61819 4.61767 4.61685 Zero-point vibrational energy 430614.9 (Joules/Mol) 102.91944 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 257.77 400.65 410.52 421.14 515.38 (Kelvin) 517.49 651.27 653.26 654.37 1058.62 1350.88 1351.38 1352.24 1546.51 1547.21 1547.87 1700.56 1701.59 1878.47 1879.08 1880.35 2088.51 2092.04 2092.51 2137.55 2138.31 2139.14 2159.99 2160.78 2174.28 2201.67 2203.21 2205.03 4441.52 4442.03 4442.76 4454.81 4587.32 4587.74 4587.76 4589.02 4589.65 4596.14 4596.66 4596.97 Zero-point correction= 0.164013 (Hartree/Particle) Thermal correction to Energy= 0.170691 Thermal correction to Enthalpy= 0.171635 Thermal correction to Gibbs Free Energy= 0.135045 Sum of electronic and zero-point Energies= -214.017260 Sum of electronic and thermal Energies= -214.010582 Sum of electronic and thermal Enthalpies= -214.009638 Sum of electronic and thermal Free Energies= -214.046228 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.110 24.907 77.010 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.824 Rotational 0.889 2.981 25.593 Vibrational 105.333 18.946 12.592 Vibration 1 0.629 1.868 2.337 Vibration 2 0.679 1.713 1.543 Vibration 3 0.683 1.701 1.502 Vibration 4 0.688 1.687 1.458 Vibration 5 0.733 1.558 1.130 Vibration 6 0.734 1.555 1.124 Vibration 7 0.811 1.355 0.788 Vibration 8 0.812 1.352 0.784 Vibration 9 0.813 1.350 0.781 Q Log10(Q) Ln(Q) Total Bot 0.765296D-62 -62.116171 -143.027769 Total V=0 0.210967D+14 13.324215 30.680138 Vib (Bot) 0.348999D-74 -74.457175 -171.443982 Vib (Bot) 1 0.112140D+01 0.049759 0.114575 Vib (Bot) 2 0.690987D+00 -0.160530 -0.369634 Vib (Bot) 3 0.671924D+00 -0.172680 -0.397609 Vib (Bot) 4 0.652362D+00 -0.185511 -0.427155 Vib (Bot) 5 0.512296D+00 -0.290479 -0.668853 Vib (Bot) 6 0.509708D+00 -0.292679 -0.673918 Vib (Bot) 7 0.378031D+00 -0.422473 -0.972780 Vib (Bot) 8 0.376453D+00 -0.424289 -0.976962 Vib (Bot) 9 0.375574D+00 -0.425305 -0.979301 Vib (V=0) 0.962078D+01 0.983210 2.263926 Vib (V=0) 1 0.172781D+01 0.237497 0.546858 Vib (V=0) 2 0.135291D+01 0.131270 0.302261 Vib (V=0) 3 0.133755D+01 0.126309 0.290836 Vib (V=0) 4 0.132193D+01 0.121210 0.279096 Vib (V=0) 5 0.121585D+01 0.084881 0.195447 Vib (V=0) 6 0.121400D+01 0.084220 0.193924 Vib (V=0) 7 0.112682D+01 0.051856 0.119402 Vib (V=0) 8 0.112587D+01 0.051489 0.118559 Vib (V=0) 9 0.112534D+01 0.051285 0.118089 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250701D+08 7.399156 17.037186 Rotational 0.874679D+05 4.941848 11.379027 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002007 -0.000001643 -0.000000351 2 1 -0.000003129 0.000000088 0.000000132 3 1 -0.000002984 0.000000095 0.000000026 4 1 -0.000002056 -0.000002134 0.000000064 5 6 0.000001179 -0.000000678 0.000000754 6 1 0.000002812 -0.000000270 0.000000036 7 1 0.000000205 -0.000000341 -0.000000097 8 1 0.000001124 -0.000002568 -0.000000078 9 6 0.000000932 -0.000000844 0.000000622 10 1 0.000000492 0.000000020 -0.000000514 11 1 0.000002809 -0.000000381 -0.000000061 12 1 0.000001088 -0.000002548 0.000000039 13 6 0.000001976 0.000001808 0.000000782 14 1 -0.000001162 0.000003187 -0.000000396 15 1 -0.000001327 0.000002756 -0.000000165 16 1 0.000001164 0.000003034 -0.000000150 17 7 -0.000001116 0.000000419 -0.000000642 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003187 RMS 0.000001483 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 --- 0.00122 0.00315 0.00329 0.00346 0.01053 Eigenvalues --- 0.01062 0.01687 0.01699 0.01705 0.05287 Eigenvalues --- 0.06349 0.06358 0.06370 0.06826 0.06843 Eigenvalues --- 0.06862 0.07890 0.07895 0.10812 0.10815 Eigenvalues --- 0.10826 0.11198 0.11206 0.11207 0.13241 Eigenvalues --- 0.13249 0.19564 0.19577 0.19585 0.23928 Eigenvalues --- 0.42120 0.42142 0.42155 0.61888 0.67079 Eigenvalues --- 0.67126 0.67129 0.77925 0.77935 0.77937 Eigenvalues --- 0.90641 0.90655 0.90678 0.94120 0.94128 Angle between quadratic step and forces= 84.00 degrees. Linear search not attempted -- first point. TrRot= 0.000001 -0.000007 0.000000 -0.000001 0.000000 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -5.68115 0.00000 0.00000 0.00002 0.00002 -5.68112 Y1 2.39323 0.00000 0.00000 0.00001 0.00001 2.39324 Z1 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 X2 -4.98452 0.00000 0.00000 0.00001 0.00001 -4.98451 Y2 3.34753 0.00000 0.00000 0.00001 0.00001 3.34754 Z2 1.68730 0.00000 0.00000 0.00000 0.00000 1.68730 X3 -4.98457 0.00000 0.00000 0.00002 0.00003 -4.98454 Y3 3.34703 0.00000 0.00000 0.00001 0.00001 3.34704 Z3 -1.68838 0.00000 0.00000 0.00000 0.00000 -1.68838 X4 -7.74113 0.00000 0.00000 0.00002 0.00002 -7.74111 Y4 2.37199 0.00000 0.00000 0.00002 0.00002 2.37201 Z4 -0.00036 0.00000 0.00000 -0.00001 -0.00001 -0.00037 X5 -5.68064 0.00000 0.00000 -0.00001 -0.00001 -5.68065 Y5 -1.64063 0.00000 0.00000 0.00001 0.00001 -1.64062 Z5 2.32921 0.00000 0.00000 0.00000 0.00000 2.32921 X6 -4.98409 0.00000 0.00000 0.00008 0.00007 -4.98402 Y6 -3.57941 0.00000 0.00000 0.00004 0.00004 -3.57937 Z6 2.31035 0.00000 0.00000 0.00005 0.00005 2.31041 X7 -4.98315 0.00000 0.00000 -0.00008 -0.00008 -4.98324 Y7 -0.65581 0.00000 0.00000 0.00006 0.00006 -0.65575 Z7 3.99884 0.00000 0.00000 0.00000 0.00000 3.99885 X8 -7.74068 0.00000 0.00000 -0.00001 -0.00001 -7.74068 Y8 -1.63028 0.00000 0.00000 -0.00008 -0.00008 -1.63036 Z8 2.31228 0.00000 0.00000 -0.00005 -0.00005 2.31223 X9 -5.68065 0.00000 0.00000 -0.00001 -0.00001 -5.68066 Y9 -1.64131 0.00000 0.00000 0.00000 0.00001 -1.64130 Z9 -2.32881 0.00000 0.00000 0.00000 0.00000 -2.32881 X10 -4.98318 0.00000 0.00000 -0.00007 -0.00007 -4.98325 Y10 -0.65697 0.00000 0.00000 0.00004 0.00004 -0.65693 Z10 -3.99874 0.00000 0.00000 0.00000 0.00000 -3.99874 X11 -4.98409 0.00000 0.00000 0.00005 0.00005 -4.98404 Y11 -3.58008 0.00000 0.00000 0.00003 0.00003 -3.58005 Z11 -2.30940 0.00000 0.00000 -0.00004 -0.00004 -2.30944 X12 -7.74068 0.00000 0.00000 -0.00001 -0.00001 -7.74070 Y12 -1.63097 0.00000 0.00000 -0.00007 -0.00006 -1.63103 Z12 -2.31187 0.00000 0.00000 0.00004 0.00004 -2.31183 X13 -1.87801 0.00000 0.00000 0.00000 0.00000 -1.87801 Y13 -0.29666 0.00000 0.00000 -0.00002 -0.00003 -0.29668 Z13 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 X14 -1.21136 0.00000 0.00000 -0.00001 0.00000 -1.21137 Y14 0.67768 0.00000 0.00000 0.00001 0.00001 0.67769 Z14 -1.68829 0.00000 0.00000 0.00001 0.00001 -1.68827 X15 -1.21136 0.00000 0.00000 0.00000 0.00000 -1.21136 Y15 0.67820 0.00000 0.00000 -0.00004 -0.00005 0.67815 Z15 1.68797 0.00000 0.00000 0.00001 0.00001 1.68798 X16 -1.21254 0.00000 0.00000 -0.00001 -0.00001 -1.21255 Y16 -2.24631 0.00000 0.00000 -0.00002 -0.00003 -2.24634 Z16 0.00030 0.00000 0.00000 -0.00003 -0.00003 0.00026 X17 -4.73043 0.00000 0.00000 0.00000 0.00000 -4.73043 Y17 -0.29610 0.00000 0.00000 0.00000 0.00000 -0.29610 Z17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000084 0.001800 YES RMS Displacement 0.000033 0.001200 YES Predicted change in Energy=-5.706257D-11 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-263|Freq|RB3LYP|6-31G(d,p)|C4H12N1(1+)|SC40 11|16-Oct-2013|0||# freq b3lyp/6-31g(d,p) nosymm geom=connectivity||Ti tle Card Required||1,1|C,-3.006333,1.266443,-0.000205|H,-2.637697,1.77 1439,0.89288|H,-2.637721,1.771172,-0.893451|H,-4.096429,1.255204,-0.00 019|C,-3.006066,-0.868182,1.232563|H,-2.637468,-1.894142,1.222587|H,-2 .636971,-0.347039,2.116097|H,-4.096189,-0.862706,1.223605|C,-3.006071, -0.868542,-1.232355|H,-2.636985,-0.347655,-2.116042|H,-2.637467,-1.894 497,-1.222083|H,-4.096194,-0.863071,-1.223391|C,-0.9938,-0.156984,-0.0 00004|H,-0.641026,0.358611,-0.893403|H,-0.641022,0.358888,0.893235|H,- 0.641648,-1.188698,0.000157|N,-2.503235,-0.156692,0.||Version=EM64W-G0 9RevD.01|HF=-214.1812727|RMSD=2.401e-009|RMSF=1.483e-006|ZeroPoint=0.1 640126|Thermal=0.1706906|Dipole=-0.0000958,0.0001349,-0.0000011|Dipole Deriv=0.1106135,-0.1131544,0.0000154,-0.1133061,0.390881,-0.0000461,0. 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THOREAU Job cpu time: 0 days 0 hours 2 minutes 14.0 seconds. File lengths (MBytes): RWF= 35 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 16 11:18:15 2013.