Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1672. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 09-May-2019 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\mc4717\Desktop\3rdyearlabMariaChristou\PROJECT\p_tetr_ mc_Td_freq.chk Default route: MaxDisk=10GB ------------------------------------------------------------------ # freq ub3lyp/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=-5,116=2,140=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; ----------------- p-compound opt td ----------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 1.04865 1.04865 1.04865 H 0.42461 1.68342 1.68342 H 1.68342 0.42461 1.68342 H 1.68342 1.68342 0.42461 C -1.04865 -1.04865 1.04865 H -1.68342 -0.42461 1.68342 H -1.68342 -1.68342 0.42461 H -0.42461 -1.68342 1.68342 C -1.04865 1.04865 -1.04865 H -0.42461 1.68342 -1.68342 H -1.68342 0.42461 -1.68342 H -1.68342 1.68342 -0.42461 C 1.04865 -1.04865 -1.04865 H 0.42461 -1.68342 -1.68342 H 1.68342 -0.42461 -1.68342 H 1.68342 -1.68342 -0.42461 P 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 1.048650 1.048650 1.048650 2 1 0 0.424613 1.683416 1.683416 3 1 0 1.683416 0.424613 1.683416 4 1 0 1.683416 1.683416 0.424613 5 6 0 -1.048650 -1.048650 1.048650 6 1 0 -1.683416 -0.424613 1.683416 7 1 0 -1.683416 -1.683416 0.424613 8 1 0 -0.424613 -1.683416 1.683416 9 6 0 -1.048650 1.048650 -1.048650 10 1 0 -0.424613 1.683416 -1.683416 11 1 0 -1.683416 0.424613 -1.683416 12 1 0 -1.683416 1.683416 -0.424613 13 6 0 1.048650 -1.048650 -1.048650 14 1 0 0.424613 -1.683416 -1.683416 15 1 0 1.683416 -0.424613 -1.683416 16 1 0 1.683416 -1.683416 -0.424613 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093288 0.000000 3 H 1.093288 1.780216 0.000000 4 H 1.093288 1.780216 1.780216 0.000000 5 C 2.966030 3.168220 3.168220 3.913795 0.000000 6 H 3.168220 2.981203 3.472282 4.167005 1.093288 7 H 3.913795 4.167005 4.167005 4.761419 1.093288 8 H 3.168220 3.472282 2.981203 4.167005 1.093288 9 C 2.966030 3.168220 3.913795 3.168220 2.966030 10 H 3.168220 3.472282 4.167005 2.981203 3.913795 11 H 3.913795 4.167005 4.761419 4.167005 3.168220 12 H 3.168220 2.981203 4.167005 3.472282 3.168220 13 C 2.966030 3.913795 3.168220 3.168220 2.966030 14 H 3.913795 4.761419 4.167005 4.167005 3.168220 15 H 3.168220 4.167005 3.472282 2.981203 3.913795 16 H 3.168220 4.167005 2.981203 3.472282 3.168220 17 P 1.816315 2.418279 2.418279 2.418279 1.816315 6 7 8 9 10 6 H 0.000000 7 H 1.780216 0.000000 8 H 1.780216 1.780216 0.000000 9 C 3.168220 3.168220 3.913795 0.000000 10 H 4.167005 4.167005 4.761419 1.093288 0.000000 11 H 3.472282 2.981203 4.167005 1.093288 1.780216 12 H 2.981203 3.472282 4.167005 1.093288 1.780216 13 C 3.913795 3.168220 3.168220 2.966030 3.168220 14 H 4.167005 2.981203 3.472282 3.168220 3.472282 15 H 4.761419 4.167005 4.167005 3.168220 2.981203 16 H 4.167005 3.472282 2.981203 3.913795 4.167005 17 P 2.418279 2.418279 2.418279 1.816315 2.418279 11 12 13 14 15 11 H 0.000000 12 H 1.780216 0.000000 13 C 3.168220 3.913795 0.000000 14 H 2.981203 4.167005 1.093288 0.000000 15 H 3.472282 4.167005 1.093288 1.780216 0.000000 16 H 4.167005 4.761419 1.093288 1.780216 1.780216 17 P 2.418279 2.418279 1.816315 2.418279 2.418279 16 17 16 H 0.000000 17 P 2.418279 0.000000 Stoichiometry C4H12P(1+) Framework group TD[O(P),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 1.048650 1.048650 1.048650 2 1 0 0.424613 1.683416 1.683416 3 1 0 1.683416 0.424613 1.683416 4 1 0 1.683416 1.683416 0.424613 5 6 0 -1.048650 -1.048650 1.048650 6 1 0 -1.683416 -0.424613 1.683416 7 1 0 -1.683416 -1.683416 0.424613 8 1 0 -0.424613 -1.683416 1.683416 9 6 0 -1.048650 1.048650 -1.048650 10 1 0 -0.424613 1.683416 -1.683416 11 1 0 -1.683416 0.424613 -1.683416 12 1 0 -1.683416 1.683416 -0.424613 13 6 0 1.048650 -1.048650 -1.048650 14 1 0 0.424613 -1.683416 -1.683416 15 1 0 1.683416 -0.424613 -1.683416 16 1 0 1.683416 -1.683416 -0.424613 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3092148 3.3092148 3.3092148 Standard basis: 6-31G(d,p) (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted cartesian basis functions of B1 symmetry. There are 34 symmetry adapted cartesian basis functions of B2 symmetry. There are 34 symmetry adapted cartesian basis functions of B3 symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 34 symmetry adapted basis functions of B1 symmetry. There are 34 symmetry adapted basis functions of B2 symmetry. There are 34 symmetry adapted basis functions of B3 symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6872938968 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= 139 RedAO= T EigKep= 3.42D-03 NBF= 37 34 34 34 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 37 34 34 34 ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 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: Alpha Orbitals: Occupied (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (A2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) Beta Orbitals: Occupied (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (A2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) The electronic state of the initial guess is 1-A1. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=59284359. 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(UB3LYP) = -500.827030385 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0060 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 139 NBasis= 139 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 139 NOA= 25 NOB= 25 NVA= 114 NVB= 114 **** Warning!!: The largest alpha MO coefficient is 0.10547445D+02 **** Warning!!: The largest beta MO coefficient is 0.10547445D+02 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 and R2 ints in memory in symmetry-blocked form, NReq=59213061. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 4.75D-14 8.33D-09 XBig12= 7.75D+01 2.49D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 4.75D-14 8.33D-09 XBig12= 6.41D+00 5.38D-01. 12 vectors produced by pass 2 Test12= 4.75D-14 8.33D-09 XBig12= 5.25D-02 3.19D-02. 12 vectors produced by pass 3 Test12= 4.75D-14 8.33D-09 XBig12= 9.44D-04 4.24D-03. 12 vectors produced by pass 4 Test12= 4.75D-14 8.33D-09 XBig12= 5.82D-06 4.81D-04. 12 vectors produced by pass 5 Test12= 4.75D-14 8.33D-09 XBig12= 1.99D-08 2.53D-05. 12 vectors produced by pass 6 Test12= 4.75D-14 8.33D-09 XBig12= 9.95D-11 1.79D-06. 3 vectors produced by pass 7 Test12= 4.75D-14 8.33D-09 XBig12= 4.77D-13 8.49D-08. InvSVY: IOpt=1 It= 1 EMax= 1.99D-15 Solved reduced A of dimension 87 with 12 vectors. Isotropic polarizability for W= 0.000000 60.52 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: Alpha Orbitals: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (T2) (T2) (T2) (A1) (A1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (A2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) Beta Orbitals: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (T2) (T2) (T2) (A1) (A1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (A2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -77.34284 -10.37611 -10.37611 -10.37611 -10.37610 Alpha occ. eigenvalues -- -6.80826 -4.96981 -4.96981 -4.96981 -0.99277 Alpha occ. eigenvalues -- -0.89086 -0.89086 -0.89086 -0.73301 -0.63376 Alpha occ. eigenvalues -- -0.63376 -0.63376 -0.60227 -0.60227 -0.57876 Alpha occ. eigenvalues -- -0.57876 -0.57876 -0.53929 -0.53929 -0.53929 Alpha virt. eigenvalues -- -0.11004 -0.11004 -0.11004 -0.10154 -0.05094 Alpha virt. eigenvalues -- -0.04129 -0.04129 -0.03824 -0.03824 -0.03824 Alpha virt. eigenvalues -- 0.00639 0.00639 0.00639 0.02557 0.02557 Alpha virt. eigenvalues -- 0.02557 0.19722 0.19722 0.19722 0.24761 Alpha virt. eigenvalues -- 0.24761 0.29671 0.43580 0.43580 0.43580 Alpha virt. eigenvalues -- 0.46739 0.46739 0.46739 0.47406 0.56965 Alpha virt. eigenvalues -- 0.56965 0.57692 0.57692 0.57692 0.68547 Alpha virt. eigenvalues -- 0.68547 0.68547 0.69736 0.69736 0.69736 Alpha virt. eigenvalues -- 0.71107 0.71625 0.71625 0.71625 0.74110 Alpha virt. eigenvalues -- 0.74110 0.81617 0.81617 0.81617 1.09571 Alpha virt. eigenvalues -- 1.09571 1.09571 1.22825 1.22825 1.22825 Alpha virt. eigenvalues -- 1.23838 1.30725 1.30725 1.50578 1.50578 Alpha virt. eigenvalues -- 1.50578 1.75115 1.85232 1.85232 1.85232 Alpha virt. eigenvalues -- 1.85330 1.87437 1.87437 1.88010 1.88010 Alpha virt. eigenvalues -- 1.88010 1.93275 1.93275 1.93275 1.96542 Alpha virt. eigenvalues -- 1.96542 1.96542 2.14680 2.14680 2.14680 Alpha virt. eigenvalues -- 2.19108 2.19108 2.19108 2.19408 2.19408 Alpha virt. eigenvalues -- 2.41972 2.47515 2.47515 2.47515 2.61137 Alpha virt. eigenvalues -- 2.61137 2.65367 2.65367 2.65367 2.67390 Alpha virt. eigenvalues -- 2.67390 2.67390 2.95830 3.00656 3.00656 Alpha virt. eigenvalues -- 3.00656 3.22461 3.22461 3.22461 3.24337 Alpha virt. eigenvalues -- 3.24337 3.25160 3.25160 3.25160 3.34973 Alpha virt. eigenvalues -- 4.26250 4.27345 4.27345 4.27345 Beta occ. eigenvalues -- -77.34284 -10.37611 -10.37611 -10.37611 -10.37610 Beta occ. eigenvalues -- -6.80826 -4.96981 -4.96981 -4.96981 -0.99277 Beta occ. eigenvalues -- -0.89086 -0.89086 -0.89086 -0.73301 -0.63376 Beta occ. eigenvalues -- -0.63376 -0.63376 -0.60227 -0.60227 -0.57876 Beta occ. eigenvalues -- -0.57876 -0.57876 -0.53929 -0.53929 -0.53929 Beta virt. eigenvalues -- -0.11004 -0.11004 -0.11004 -0.10154 -0.05094 Beta virt. eigenvalues -- -0.04129 -0.04129 -0.03824 -0.03824 -0.03824 Beta virt. eigenvalues -- 0.00639 0.00639 0.00639 0.02557 0.02557 Beta virt. eigenvalues -- 0.02557 0.19722 0.19722 0.19722 0.24761 Beta virt. eigenvalues -- 0.24761 0.29671 0.43580 0.43580 0.43580 Beta virt. eigenvalues -- 0.46739 0.46739 0.46739 0.47406 0.56965 Beta virt. eigenvalues -- 0.56965 0.57692 0.57692 0.57692 0.68547 Beta virt. eigenvalues -- 0.68547 0.68547 0.69736 0.69736 0.69736 Beta virt. eigenvalues -- 0.71107 0.71625 0.71625 0.71625 0.74110 Beta virt. eigenvalues -- 0.74110 0.81617 0.81617 0.81617 1.09571 Beta virt. eigenvalues -- 1.09571 1.09571 1.22825 1.22825 1.22825 Beta virt. eigenvalues -- 1.23838 1.30725 1.30725 1.50578 1.50578 Beta virt. eigenvalues -- 1.50578 1.75115 1.85232 1.85232 1.85232 Beta virt. eigenvalues -- 1.85330 1.87437 1.87437 1.88010 1.88010 Beta virt. eigenvalues -- 1.88010 1.93275 1.93275 1.93275 1.96542 Beta virt. eigenvalues -- 1.96542 1.96542 2.14680 2.14680 2.14680 Beta virt. eigenvalues -- 2.19108 2.19108 2.19108 2.19408 2.19408 Beta virt. eigenvalues -- 2.41972 2.47515 2.47515 2.47515 2.61137 Beta virt. eigenvalues -- 2.61137 2.65367 2.65367 2.65367 2.67390 Beta virt. eigenvalues -- 2.67390 2.67390 2.95830 3.00656 3.00656 Beta virt. eigenvalues -- 3.00656 3.22461 3.22461 3.22461 3.24337 Beta virt. eigenvalues -- 3.24337 3.25160 3.25160 3.25160 3.34973 Beta virt. eigenvalues -- 4.26250 4.27345 4.27345 4.27345 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135720 0.377513 0.377513 0.377513 -0.032274 -0.001796 2 H 0.377513 0.484051 -0.016360 -0.016360 -0.001796 0.000785 3 H 0.377513 -0.016360 0.484051 -0.016360 -0.001796 -0.000137 4 H 0.377513 -0.016360 -0.016360 0.484051 0.001669 0.000006 5 C -0.032274 -0.001796 -0.001796 0.001669 5.135720 0.377513 6 H -0.001796 0.000785 -0.000137 0.000006 0.377513 0.484051 7 H 0.001669 0.000006 0.000006 -0.000029 0.377513 -0.016360 8 H -0.001796 -0.000137 0.000785 0.000006 0.377513 -0.016360 9 C -0.032274 -0.001796 0.001669 -0.001796 -0.032274 -0.001796 10 H -0.001796 -0.000137 0.000006 0.000785 0.001669 0.000006 11 H 0.001669 0.000006 -0.000029 0.000006 -0.001796 -0.000137 12 H -0.001796 0.000785 0.000006 -0.000137 -0.001796 0.000785 13 C -0.032274 0.001669 -0.001796 -0.001796 -0.032274 0.001669 14 H 0.001669 -0.000029 0.000006 0.000006 -0.001796 0.000006 15 H -0.001796 0.000006 -0.000137 0.000785 0.001669 -0.000029 16 H -0.001796 0.000006 0.000785 -0.000137 -0.001796 0.000006 17 P 0.345308 -0.021435 -0.021435 -0.021435 0.345308 -0.021435 7 8 9 10 11 12 1 C 0.001669 -0.001796 -0.032274 -0.001796 0.001669 -0.001796 2 H 0.000006 -0.000137 -0.001796 -0.000137 0.000006 0.000785 3 H 0.000006 0.000785 0.001669 0.000006 -0.000029 0.000006 4 H -0.000029 0.000006 -0.001796 0.000785 0.000006 -0.000137 5 C 0.377513 0.377513 -0.032274 0.001669 -0.001796 -0.001796 6 H -0.016360 -0.016360 -0.001796 0.000006 -0.000137 0.000785 7 H 0.484051 -0.016360 -0.001796 0.000006 0.000785 -0.000137 8 H -0.016360 0.484051 0.001669 -0.000029 0.000006 0.000006 9 C -0.001796 0.001669 5.135720 0.377513 0.377513 0.377513 10 H 0.000006 -0.000029 0.377513 0.484051 -0.016360 -0.016360 11 H 0.000785 0.000006 0.377513 -0.016360 0.484051 -0.016360 12 H -0.000137 0.000006 0.377513 -0.016360 -0.016360 0.484051 13 C -0.001796 -0.001796 -0.032274 -0.001796 -0.001796 0.001669 14 H 0.000785 -0.000137 -0.001796 -0.000137 0.000785 0.000006 15 H 0.000006 0.000006 -0.001796 0.000785 -0.000137 0.000006 16 H -0.000137 0.000785 0.001669 0.000006 0.000006 -0.000029 17 P -0.021435 -0.021435 0.345308 -0.021435 -0.021435 -0.021435 13 14 15 16 17 1 C -0.032274 0.001669 -0.001796 -0.001796 0.345308 2 H 0.001669 -0.000029 0.000006 0.000006 -0.021435 3 H -0.001796 0.000006 -0.000137 0.000785 -0.021435 4 H -0.001796 0.000006 0.000785 -0.000137 -0.021435 5 C -0.032274 -0.001796 0.001669 -0.001796 0.345308 6 H 0.001669 0.000006 -0.000029 0.000006 -0.021435 7 H -0.001796 0.000785 0.000006 -0.000137 -0.021435 8 H -0.001796 -0.000137 0.000006 0.000785 -0.021435 9 C -0.032274 -0.001796 -0.001796 0.001669 0.345308 10 H -0.001796 -0.000137 0.000785 0.000006 -0.021435 11 H -0.001796 0.000785 -0.000137 0.000006 -0.021435 12 H 0.001669 0.000006 0.000006 -0.000029 -0.021435 13 C 5.135720 0.377513 0.377513 0.377513 0.345308 14 H 0.377513 0.484051 -0.016360 -0.016360 -0.021435 15 H 0.377513 -0.016360 0.484051 -0.016360 -0.021435 16 H 0.377513 -0.016360 -0.016360 0.484051 -0.021435 17 P 0.345308 -0.021435 -0.021435 -0.021435 13.150795 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 P 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 P 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 P 0.000000 0.000000 0.000000 0.000000 0.000000 Mulliken charges and spin densities: 1 2 1 C -0.510974 0.000000 2 H 0.193226 0.000000 3 H 0.193226 0.000000 4 H 0.193226 0.000000 5 C -0.510974 0.000000 6 H 0.193226 0.000000 7 H 0.193226 0.000000 8 H 0.193226 0.000000 9 C -0.510974 0.000000 10 H 0.193226 0.000000 11 H 0.193226 0.000000 12 H 0.193226 0.000000 13 C -0.510974 0.000000 14 H 0.193226 0.000000 15 H 0.193226 0.000000 16 H 0.193226 0.000000 17 P 0.725191 0.000000 Sum of Mulliken charges = 1.00000 0.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.068702 0.000000 5 C 0.068702 0.000000 9 C 0.068702 0.000000 13 C 0.068702 0.000000 17 P 0.725191 0.000000 APT charges: 1 1 C -0.269757 2 H 0.068826 3 H 0.068826 4 H 0.068826 5 C -0.269757 6 H 0.068826 7 H 0.068826 8 H 0.068826 9 C -0.269757 10 H 0.068826 11 H 0.068826 12 H 0.068826 13 C -0.269757 14 H 0.068826 15 H 0.068826 16 H 0.068826 17 P 1.253111 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063278 5 C -0.063278 9 C -0.063278 13 C -0.063278 17 P 1.253111 Electronic spatial extent (au): = 603.0803 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= -31.2637 YY= -31.2637 ZZ= -31.2637 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= 1.9854 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -246.8375 YYYY= -246.8375 ZZZZ= -246.8375 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -74.3919 XXZZ= -74.3919 YYZZ= -74.3919 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.626872938968D+02 E-N=-1.693591819024D+03 KE= 4.978545747931D+02 Symmetry A KE= 2.853339322673D+02 Symmetry B1 KE= 7.084021417524D+01 Symmetry B2 KE= 7.084021417524D+01 Symmetry B3 KE= 7.084021417524D+01 Exact polarizability: 60.518 0.000 60.518 0.000 0.000 60.518 Approx polarizability: 83.287 0.000 83.287 0.000 0.000 83.287 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00000 0.00000 0.00000 0.00000 2 H(1) 0.00000 0.00000 0.00000 0.00000 3 H(1) 0.00000 0.00000 0.00000 0.00000 4 H(1) 0.00000 0.00000 0.00000 0.00000 5 C(13) 0.00000 0.00000 0.00000 0.00000 6 H(1) 0.00000 0.00000 0.00000 0.00000 7 H(1) 0.00000 0.00000 0.00000 0.00000 8 H(1) 0.00000 0.00000 0.00000 0.00000 9 C(13) 0.00000 0.00000 0.00000 0.00000 10 H(1) 0.00000 0.00000 0.00000 0.00000 11 H(1) 0.00000 0.00000 0.00000 0.00000 12 H(1) 0.00000 0.00000 0.00000 0.00000 13 C(13) 0.00000 0.00000 0.00000 0.00000 14 H(1) 0.00000 0.00000 0.00000 0.00000 15 H(1) 0.00000 0.00000 0.00000 0.00000 16 H(1) 0.00000 0.00000 0.00000 0.00000 17 P(31) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 0.000000 7 Atom 0.000000 0.000000 0.000000 8 Atom 0.000000 0.000000 0.000000 9 Atom 0.000000 0.000000 0.000000 10 Atom 0.000000 0.000000 0.000000 11 Atom 0.000000 0.000000 0.000000 12 Atom 0.000000 0.000000 0.000000 13 Atom 0.000000 0.000000 0.000000 14 Atom 0.000000 0.000000 0.000000 15 Atom 0.000000 0.000000 0.000000 16 Atom 0.000000 0.000000 0.000000 17 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 0.000000 7 Atom 0.000000 0.000000 0.000000 8 Atom 0.000000 0.000000 0.000000 9 Atom 0.000000 0.000000 0.000000 10 Atom 0.000000 0.000000 0.000000 11 Atom 0.000000 0.000000 0.000000 12 Atom 0.000000 0.000000 0.000000 13 Atom 0.000000 0.000000 0.000000 14 Atom 0.000000 0.000000 0.000000 15 Atom 0.000000 0.000000 0.000000 16 Atom 0.000000 0.000000 0.000000 17 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 5 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 6 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 7 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 8 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 9 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 10 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 11 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 12 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 13 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 14 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 15 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 16 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 17 P(31) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0022 -0.0018 -0.0015 24.5223 24.5223 24.5224 Low frequencies --- 160.0774 194.8186 194.8186 Diagonal vibrational polarizability: 3.5304801 3.5304801 3.5304801 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 -- 160.0774 194.8185 194.8185 Red. masses -- 1.0078 1.0255 1.0255 Frc consts -- 0.0152 0.0229 0.0229 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 0.01 -0.01 0.00 -0.30 0.30 3 1 0.20 0.00 -0.20 0.01 -0.02 -0.01 0.28 -0.02 -0.28 4 1 -0.20 0.20 0.00 0.03 -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 -0.03 0.02 -0.03 7 1 0.20 -0.20 0.00 0.28 -0.28 0.02 -0.01 0.01 -0.02 8 1 0.00 0.20 0.20 0.00 0.30 0.30 -0.04 0.01 0.01 9 6 0.00 0.00 0.00 0.00 0.01 0.01 0.02 0.01 -0.01 10 1 0.00 -0.20 -0.20 0.00 0.30 0.30 0.04 0.01 0.01 11 1 -0.20 0.00 0.20 0.28 0.02 -0.28 0.03 0.02 -0.03 12 1 0.20 0.20 0.00 -0.28 -0.28 0.02 0.01 0.01 -0.02 13 6 0.00 0.00 0.00 -0.02 -0.01 -0.01 0.00 -0.01 0.01 14 1 0.00 0.20 -0.20 -0.04 0.01 -0.01 0.00 -0.30 0.30 15 1 0.20 0.00 0.20 -0.01 -0.02 -0.01 -0.28 -0.02 -0.28 16 1 -0.20 -0.20 0.00 -0.03 -0.03 -0.02 0.28 0.28 0.02 17 15 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 -- 194.8185 223.0195 223.0195 Red. masses -- 1.0255 2.3412 2.3412 Frc consts -- 0.0229 0.0686 0.0686 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.14 -0.07 -0.07 0.00 -0.12 0.12 2 1 0.00 0.19 -0.19 0.29 0.00 0.00 0.00 -0.17 0.17 3 1 -0.21 -0.03 0.21 0.15 -0.15 -0.15 -0.09 -0.25 0.09 4 1 0.21 -0.21 0.03 0.15 -0.15 -0.15 0.09 -0.08 0.25 5 6 0.00 -0.01 -0.01 -0.14 0.07 -0.07 0.00 0.12 0.12 6 1 -0.21 -0.03 -0.22 -0.15 0.15 -0.15 0.09 0.25 0.09 7 1 0.21 -0.22 -0.03 -0.15 0.15 -0.15 -0.09 0.08 0.25 8 1 0.00 0.19 0.19 -0.29 0.00 0.00 0.00 0.17 0.17 9 6 0.00 0.01 0.01 -0.14 -0.07 0.07 0.00 -0.12 -0.12 10 1 0.00 -0.18 -0.18 -0.29 0.00 0.00 0.00 -0.17 -0.17 11 1 -0.21 0.03 0.21 -0.15 -0.15 0.15 0.09 -0.25 -0.09 12 1 0.21 0.21 0.03 -0.15 -0.15 0.15 -0.09 -0.08 -0.25 13 6 0.00 0.01 -0.01 0.14 0.07 0.07 0.00 0.12 -0.12 14 1 0.00 -0.18 0.18 0.29 0.00 0.00 0.00 0.17 -0.17 15 1 -0.21 0.03 -0.21 0.15 0.15 0.15 -0.09 0.25 -0.09 16 1 0.21 0.21 -0.03 0.15 0.15 0.15 0.09 0.08 -0.25 17 15 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 -- 270.9640 270.9640 270.9640 Red. masses -- 2.4770 2.4770 2.4770 Frc consts -- 0.1071 0.1071 0.1071 IR Inten -- 1.7702 1.7702 1.7702 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.10 -0.10 0.14 0.03 0.03 0.00 -0.11 0.11 2 1 0.25 0.00 0.00 0.28 0.10 0.10 0.00 -0.18 0.18 3 1 0.06 -0.19 -0.20 0.14 -0.05 -0.04 -0.14 -0.31 0.04 4 1 0.06 -0.20 -0.19 0.14 -0.05 -0.04 0.14 -0.04 0.31 5 6 0.05 -0.10 0.10 0.00 -0.11 -0.10 0.14 0.03 -0.03 6 1 0.06 -0.19 0.20 -0.14 -0.32 -0.04 0.14 -0.04 0.04 7 1 0.06 -0.20 0.20 0.14 -0.05 -0.31 0.14 -0.04 0.04 8 1 0.25 0.00 0.01 0.01 -0.18 -0.18 0.27 0.10 -0.10 9 6 0.05 0.10 -0.10 0.00 -0.10 -0.11 -0.14 0.03 -0.03 10 1 0.25 0.01 0.00 0.00 -0.18 -0.18 -0.27 0.10 -0.10 11 1 0.06 0.20 -0.20 0.14 -0.31 -0.05 -0.14 -0.04 0.04 12 1 0.06 0.20 -0.19 -0.14 -0.04 -0.32 -0.14 -0.04 0.04 13 6 0.05 0.10 0.10 -0.14 0.03 0.04 0.00 -0.11 0.11 14 1 0.26 0.00 0.00 -0.27 0.10 0.10 0.00 -0.18 0.18 15 1 0.06 0.19 0.20 -0.14 -0.04 -0.04 0.14 -0.31 0.05 16 1 0.06 0.20 0.19 -0.14 -0.04 -0.03 -0.14 -0.04 0.31 17 15 -0.13 0.00 0.00 0.00 0.09 0.09 0.00 0.09 -0.09 10 11 12 A1 T2 T2 Frequencies -- 614.6314 756.4688 756.4688 Red. masses -- 3.9095 3.5870 3.5870 Frc consts -- 0.8702 1.2094 1.2094 IR Inten -- 0.0000 4.2637 4.2637 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.15 -0.15 0.02 0.08 0.08 0.19 0.17 0.17 2 1 -0.14 -0.14 -0.14 0.26 0.20 0.20 0.11 0.13 0.13 3 1 -0.14 -0.14 -0.14 0.05 -0.04 -0.06 0.19 0.22 0.22 4 1 -0.14 -0.14 -0.14 0.05 -0.06 -0.04 0.19 0.22 0.21 5 6 0.15 0.15 -0.15 0.07 0.13 -0.11 0.02 0.00 -0.07 6 1 0.14 0.14 -0.14 0.05 -0.03 0.02 0.18 0.18 -0.09 7 1 0.14 0.14 -0.14 0.14 0.03 -0.07 -0.12 -0.09 0.17 8 1 0.14 0.14 -0.14 0.27 0.20 -0.24 0.08 0.13 0.00 9 6 0.15 -0.15 0.15 0.07 -0.11 0.13 0.02 -0.07 0.00 10 1 0.14 -0.14 0.14 0.27 -0.24 0.20 0.08 0.00 0.13 11 1 0.14 -0.14 0.14 0.14 -0.07 0.03 -0.13 0.17 -0.09 12 1 0.14 -0.14 0.14 0.05 0.02 -0.03 0.18 -0.09 0.18 13 6 -0.15 0.15 0.15 0.12 -0.16 -0.16 -0.15 0.10 0.10 14 1 -0.14 0.14 0.14 0.28 -0.24 -0.24 0.05 0.01 0.01 15 1 -0.14 0.14 0.14 0.14 -0.08 -0.07 -0.13 0.20 0.22 16 1 -0.14 0.14 0.14 0.14 -0.07 -0.08 -0.13 0.22 0.20 17 15 0.00 0.00 0.00 -0.17 0.04 0.03 -0.05 -0.12 -0.12 13 14 15 T2 T1 T1 Frequencies -- 756.4688 823.6499 823.6499 Red. masses -- 3.5870 1.1711 1.1711 Frc consts -- 1.2094 0.4681 0.4681 IR Inten -- 4.2637 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.04 0.01 -0.03 0.03 -0.06 0.03 0.03 2 1 0.00 0.07 -0.07 -0.05 0.04 -0.10 0.34 0.23 0.21 3 1 0.16 0.18 0.09 0.15 0.19 0.10 0.02 -0.15 -0.21 4 1 -0.16 -0.09 -0.18 -0.15 -0.04 -0.14 -0.02 -0.23 -0.19 5 6 0.18 0.14 -0.14 -0.06 0.03 -0.03 -0.01 -0.03 -0.03 6 1 0.16 0.22 -0.23 -0.02 -0.19 0.23 0.15 0.14 -0.04 7 1 0.17 0.23 -0.22 0.02 -0.21 0.14 -0.15 -0.10 0.19 8 1 0.03 0.07 -0.07 0.34 0.21 -0.23 0.05 0.10 0.04 9 6 -0.18 0.14 -0.14 0.06 0.03 -0.03 0.01 -0.03 -0.03 10 1 -0.03 0.07 -0.07 -0.34 0.21 -0.23 -0.05 0.10 0.04 11 1 -0.16 0.22 -0.23 0.02 -0.19 0.23 -0.15 0.15 -0.04 12 1 -0.17 0.23 -0.22 -0.02 -0.21 0.15 0.15 -0.10 0.19 13 6 0.00 -0.04 0.03 -0.01 -0.03 0.03 0.06 0.03 0.03 14 1 0.00 0.06 -0.07 0.05 0.04 -0.10 -0.34 0.23 0.21 15 1 -0.16 0.18 0.09 -0.15 0.19 0.10 -0.02 -0.14 -0.21 16 1 0.16 -0.09 -0.18 0.15 -0.04 -0.15 0.02 -0.23 -0.19 17 15 0.00 -0.13 0.13 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 T1 E E Frequencies -- 823.6499 973.3258 973.3258 Red. masses -- 1.1711 1.2988 1.2988 Frc consts -- 0.4681 0.7250 0.7250 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.04 0.00 0.06 -0.06 0.07 -0.03 -0.03 2 1 0.00 -0.11 0.10 0.00 -0.10 0.10 -0.26 -0.19 -0.19 3 1 -0.21 -0.24 -0.11 -0.22 -0.23 -0.12 0.01 0.13 0.18 4 1 0.21 0.11 0.24 0.22 0.12 0.23 0.01 0.18 0.13 5 6 0.00 0.04 0.04 0.00 -0.06 -0.06 -0.07 0.03 -0.03 6 1 -0.21 -0.24 0.11 0.22 0.23 -0.12 -0.01 -0.13 0.18 7 1 0.21 0.11 -0.24 -0.22 -0.12 0.23 -0.01 -0.18 0.13 8 1 0.00 -0.11 -0.10 0.00 0.10 0.10 0.26 0.19 -0.19 9 6 0.00 -0.04 -0.04 0.00 0.06 0.06 -0.07 -0.03 0.03 10 1 0.00 0.10 0.11 0.00 -0.10 -0.10 0.26 -0.19 0.19 11 1 -0.21 0.24 -0.11 0.22 -0.23 0.12 -0.01 0.13 -0.18 12 1 0.21 -0.10 0.24 -0.22 0.12 -0.23 -0.01 0.18 -0.13 13 6 0.00 -0.04 0.04 0.00 -0.06 0.06 0.07 0.03 0.03 14 1 0.00 0.10 -0.11 0.00 0.10 -0.10 -0.26 0.19 0.19 15 1 -0.20 0.24 0.11 -0.22 0.23 0.12 0.01 -0.13 -0.18 16 1 0.20 -0.10 -0.24 0.22 -0.12 -0.23 0.01 -0.18 -0.13 17 15 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 -- 1013.2626 1013.2626 1013.2626 Red. masses -- 1.5936 1.5936 1.5936 Frc consts -- 0.9640 0.9640 0.9640 IR Inten -- 77.7697 77.7697 77.7697 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.07 0.07 0.08 -0.02 -0.03 -0.02 0.04 0.04 2 1 -0.02 0.13 -0.15 -0.25 -0.19 -0.17 0.18 0.14 0.13 3 1 0.27 0.28 0.14 -0.01 0.13 0.21 0.03 -0.04 -0.09 4 1 -0.27 -0.11 -0.26 0.03 0.23 0.17 0.03 -0.09 -0.04 5 6 0.04 -0.04 0.04 0.08 -0.03 0.01 0.01 0.07 0.07 6 1 -0.03 0.07 -0.13 0.04 0.17 -0.21 -0.26 -0.25 0.10 7 1 -0.03 0.13 -0.07 -0.02 0.19 -0.11 0.27 0.15 -0.28 8 1 -0.22 -0.16 0.17 -0.21 -0.14 0.17 -0.03 -0.16 -0.12 9 6 -0.03 -0.04 0.04 0.08 0.02 -0.03 0.01 0.07 0.07 10 1 0.19 -0.14 0.14 -0.24 0.19 -0.16 -0.02 -0.12 -0.16 11 1 0.03 0.05 -0.10 -0.02 -0.12 0.20 0.27 -0.28 0.15 12 1 0.03 0.10 -0.05 0.04 -0.23 0.18 -0.26 0.10 -0.25 13 6 0.01 -0.07 0.07 0.07 0.02 0.01 0.04 0.04 0.04 14 1 -0.01 0.15 -0.13 -0.21 0.14 0.16 -0.23 0.17 0.17 15 1 -0.26 0.26 0.11 0.03 -0.16 -0.20 -0.03 -0.07 -0.13 16 1 0.27 -0.14 -0.28 -0.01 -0.19 -0.12 -0.03 -0.13 -0.07 17 15 -0.01 0.07 -0.07 -0.09 0.00 0.01 -0.01 -0.07 -0.07 22 23 24 T2 T2 T2 Frequencies -- 1361.9056 1361.9056 1361.9056 Red. masses -- 1.2055 1.2055 1.2055 Frc consts -- 1.3174 1.3174 1.3174 IR Inten -- 21.0590 21.0590 21.0590 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.05 0.05 -0.01 -0.01 -0.01 0.05 0.04 0.04 2 1 -0.32 -0.13 -0.13 0.07 0.01 0.05 -0.27 -0.12 -0.12 3 1 -0.13 -0.31 -0.15 0.02 0.07 0.04 -0.13 -0.28 -0.11 4 1 -0.12 -0.15 -0.31 0.04 0.02 0.07 -0.13 -0.11 -0.28 5 6 0.00 0.00 0.00 0.04 0.05 -0.05 0.05 0.05 -0.05 6 1 0.00 0.01 -0.01 -0.12 -0.29 0.14 -0.14 -0.30 0.12 7 1 0.02 -0.01 0.00 -0.12 -0.14 0.29 -0.14 -0.12 0.30 8 1 0.01 -0.01 -0.02 -0.30 -0.12 0.13 -0.30 -0.13 0.13 9 6 -0.01 0.01 0.00 -0.06 0.06 -0.06 0.03 -0.03 0.03 10 1 0.05 -0.04 0.00 0.38 -0.16 0.17 -0.17 0.08 -0.08 11 1 0.03 -0.05 0.01 0.16 -0.38 0.17 -0.09 0.18 -0.06 12 1 0.01 -0.03 0.05 0.16 -0.17 0.38 -0.09 0.06 -0.18 13 6 -0.06 0.06 0.06 0.00 0.01 0.00 0.04 -0.03 -0.03 14 1 0.37 -0.16 -0.16 0.01 -0.02 0.01 -0.20 0.09 0.09 15 1 0.15 -0.37 -0.17 0.02 -0.01 0.00 -0.10 0.20 0.07 16 1 0.15 -0.17 -0.37 0.00 -0.01 -0.02 -0.10 0.07 0.20 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A1 T1 T1 Frequencies -- 1389.0657 1454.2251 1454.2251 Red. masses -- 1.1845 1.0489 1.0489 Frc consts -- 1.3466 1.3069 1.3069 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.04 0.00 -0.02 0.01 -0.03 0.01 0.02 2 1 0.24 0.11 0.11 0.02 0.19 -0.17 -0.20 -0.06 -0.10 3 1 0.11 0.24 0.11 0.01 -0.11 -0.10 0.31 0.09 -0.25 4 1 0.11 0.11 0.24 -0.09 0.16 0.09 0.30 -0.22 0.11 5 6 0.04 0.04 -0.04 -0.03 0.02 -0.01 0.00 -0.01 -0.02 6 1 -0.11 -0.24 0.11 0.30 0.11 0.22 0.09 -0.09 0.15 7 1 -0.11 -0.11 0.24 0.31 -0.25 -0.09 -0.01 0.10 -0.11 8 1 -0.24 -0.11 0.11 -0.20 -0.10 0.05 -0.02 0.17 0.19 9 6 0.04 -0.04 0.04 0.03 0.02 -0.01 0.00 -0.01 -0.02 10 1 -0.24 0.11 -0.11 0.20 -0.10 0.05 0.02 0.17 0.19 11 1 -0.11 0.24 -0.11 -0.30 0.11 0.22 -0.09 -0.09 0.16 12 1 -0.11 0.11 -0.24 -0.31 -0.25 -0.09 0.01 0.10 -0.11 13 6 -0.04 0.04 0.04 0.00 -0.02 0.01 0.03 0.01 0.02 14 1 0.24 -0.11 -0.11 -0.02 0.19 -0.17 0.20 -0.05 -0.10 15 1 0.11 -0.24 -0.11 -0.01 -0.11 -0.10 -0.31 0.09 -0.25 16 1 0.11 -0.11 -0.24 0.09 0.16 0.09 -0.30 -0.22 0.11 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 T1 E E Frequencies -- 1454.2251 1461.6938 1461.6938 Red. masses -- 1.0489 1.0431 1.0431 Frc consts -- 1.3069 1.3131 1.3131 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 -0.02 0.02 0.02 -0.01 -0.01 2 1 0.00 0.26 -0.26 0.00 0.26 -0.25 0.17 0.07 0.07 3 1 0.08 -0.14 -0.18 0.07 -0.14 -0.18 -0.25 -0.08 0.19 4 1 -0.07 0.18 0.14 -0.07 0.18 0.14 -0.25 0.19 -0.08 5 6 0.00 -0.02 -0.02 0.00 0.02 0.02 -0.02 0.01 -0.01 6 1 0.08 -0.14 0.18 -0.07 0.14 -0.18 0.25 0.08 0.19 7 1 -0.07 0.18 -0.14 0.07 -0.18 0.14 0.25 -0.19 -0.08 8 1 0.00 0.26 0.26 0.00 -0.26 -0.25 -0.17 -0.07 0.07 9 6 0.00 0.02 0.02 0.00 -0.02 -0.02 -0.02 -0.01 0.01 10 1 0.00 -0.26 -0.25 0.00 0.26 0.25 -0.17 0.07 -0.07 11 1 0.07 0.14 -0.18 -0.07 -0.14 0.18 0.25 -0.08 -0.19 12 1 -0.08 -0.18 0.14 0.07 0.18 -0.14 0.25 0.19 0.08 13 6 0.00 0.02 -0.02 0.00 0.02 -0.02 0.02 0.01 0.01 14 1 0.00 -0.26 0.25 0.00 -0.26 0.25 0.17 -0.07 -0.07 15 1 0.07 0.14 0.18 0.07 0.14 0.18 -0.25 0.08 -0.19 16 1 -0.08 -0.18 -0.14 -0.07 -0.18 -0.14 -0.25 -0.19 0.08 17 15 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 -- 1481.1744 1481.1744 1481.1744 Red. masses -- 1.0410 1.0410 1.0410 Frc consts -- 1.3456 1.3456 1.3456 IR Inten -- 25.5239 25.5239 25.5239 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 0.02 -0.01 -0.01 2 1 0.00 -0.31 0.31 0.12 0.04 0.05 0.18 0.07 0.07 3 1 -0.08 0.18 0.23 -0.20 -0.08 0.14 -0.24 -0.07 0.18 4 1 0.08 -0.23 -0.18 -0.20 0.13 -0.08 -0.24 0.18 -0.07 5 6 -0.02 0.01 0.00 0.00 -0.02 -0.02 0.02 -0.01 0.01 6 1 0.18 0.08 0.12 0.07 -0.19 0.22 -0.25 -0.06 -0.20 7 1 0.19 -0.13 -0.07 -0.09 0.24 -0.18 -0.24 0.17 0.09 8 1 -0.11 -0.05 0.04 0.01 0.31 0.30 0.18 0.05 -0.09 9 6 0.02 0.01 0.00 0.00 -0.02 -0.02 0.02 0.01 -0.01 10 1 0.11 -0.05 0.04 0.01 0.30 0.31 0.18 -0.09 0.05 11 1 -0.18 0.08 0.12 -0.10 -0.18 0.24 -0.24 0.09 0.17 12 1 -0.18 -0.13 -0.07 0.06 0.21 -0.19 -0.25 -0.20 -0.06 13 6 0.00 0.02 -0.02 -0.02 0.00 0.00 0.02 0.01 0.01 14 1 0.00 -0.31 0.31 -0.10 0.03 0.04 0.19 -0.08 -0.08 15 1 0.08 0.18 0.23 0.17 -0.07 0.11 -0.26 0.08 -0.19 16 1 -0.08 -0.23 -0.18 0.17 0.11 -0.07 -0.26 -0.19 0.08 17 15 0.00 0.01 -0.01 0.00 -0.01 -0.01 0.01 0.00 0.00 34 35 36 T2 T2 T2 Frequencies -- 3063.6778 3063.6778 3063.6778 Red. masses -- 1.0331 1.0331 1.0331 Frc consts -- 5.7131 5.7131 5.7131 IR Inten -- 4.8861 4.8861 4.8861 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 0.02 0.02 0.02 0.00 0.00 0.00 2 1 -0.16 0.16 0.16 0.24 -0.24 -0.24 0.00 0.00 0.00 3 1 0.15 -0.16 0.15 -0.24 0.25 -0.24 0.00 0.00 0.00 4 1 0.15 0.15 -0.16 -0.24 -0.24 0.25 0.00 0.00 0.00 5 6 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.02 -0.02 0.02 6 1 0.16 -0.17 -0.16 -0.01 0.01 0.01 0.23 -0.24 -0.23 7 1 0.16 0.16 0.17 -0.01 -0.01 -0.01 0.23 0.23 0.24 8 1 -0.17 0.17 -0.17 0.01 -0.01 0.01 -0.24 0.23 -0.23 9 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.02 -0.02 0.02 10 1 -0.17 -0.17 0.17 0.01 0.01 -0.01 0.24 0.23 -0.23 11 1 0.16 0.17 0.16 0.00 0.00 0.00 -0.23 -0.24 -0.24 12 1 0.16 -0.16 -0.17 -0.01 0.01 0.01 -0.23 0.24 0.24 13 6 -0.01 0.02 0.02 -0.02 0.02 0.02 0.00 0.00 0.00 14 1 -0.18 -0.18 -0.18 -0.23 -0.22 -0.22 0.00 0.00 0.00 15 1 0.17 0.18 -0.17 0.23 0.23 -0.23 0.00 0.00 0.00 16 1 0.17 -0.17 0.18 0.23 -0.23 0.23 0.00 0.00 0.00 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A1 E E Frequencies -- 3065.7974 3157.0014 3157.0014 Red. masses -- 1.0333 1.1058 1.1058 Frc consts -- 5.7222 6.4935 6.4935 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 -0.04 0.02 0.02 2 1 -0.17 0.17 0.17 0.00 -0.01 0.01 0.23 -0.24 -0.24 3 1 0.17 -0.17 0.17 -0.21 0.20 -0.20 0.11 -0.12 0.12 4 1 0.17 0.17 -0.17 0.21 0.20 -0.20 0.11 0.12 -0.12 5 6 0.01 0.01 -0.01 0.00 0.03 0.03 0.04 -0.02 0.02 6 1 -0.17 0.17 0.17 0.21 -0.20 -0.20 -0.11 0.12 0.12 7 1 -0.17 -0.17 -0.17 -0.21 -0.20 -0.20 -0.11 -0.12 -0.12 8 1 0.17 -0.17 0.17 0.00 0.01 0.01 -0.23 0.24 -0.24 9 6 0.01 -0.01 0.01 0.00 -0.03 -0.03 0.04 0.02 -0.02 10 1 0.17 0.17 -0.17 0.00 -0.01 -0.01 -0.23 -0.24 0.24 11 1 -0.17 -0.17 -0.17 0.21 0.20 0.20 -0.11 -0.12 -0.12 12 1 -0.17 0.17 0.17 -0.21 0.20 0.20 -0.11 0.12 0.12 13 6 -0.01 0.01 0.01 0.00 0.03 -0.03 -0.04 -0.02 -0.02 14 1 -0.17 -0.17 -0.17 0.00 0.01 -0.01 0.23 0.24 0.24 15 1 0.17 0.17 -0.17 -0.21 -0.20 0.20 0.11 0.12 -0.12 16 1 0.17 -0.17 0.17 0.21 -0.20 0.20 0.11 -0.12 0.12 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 T1 T1 T1 Frequencies -- 3157.4979 3157.4979 3157.4979 Red. masses -- 1.1038 1.1038 1.1038 Frc consts -- 6.4835 6.4835 6.4835 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.02 0.05 -0.02 -0.03 0.00 0.03 -0.03 2 1 0.02 -0.02 -0.03 -0.28 0.29 0.29 0.00 0.01 -0.01 3 1 0.16 -0.15 0.15 -0.13 0.13 -0.14 0.21 -0.20 0.20 4 1 -0.13 -0.13 0.13 -0.15 -0.16 0.15 -0.21 -0.20 0.20 5 6 0.05 -0.03 0.02 0.00 0.02 0.03 0.00 0.03 0.03 6 1 -0.15 0.15 0.16 0.13 -0.13 -0.13 0.21 -0.20 -0.20 7 1 -0.13 -0.14 -0.13 -0.16 -0.15 -0.15 -0.21 -0.20 -0.20 8 1 -0.28 0.29 -0.29 -0.02 0.03 -0.02 0.00 0.01 0.00 9 6 -0.05 -0.03 0.02 0.00 0.02 0.03 0.00 -0.03 -0.03 10 1 0.28 0.29 -0.29 0.02 0.03 -0.02 0.00 0.00 -0.01 11 1 0.15 0.15 0.16 -0.14 -0.13 -0.13 0.21 0.20 0.20 12 1 0.13 -0.14 -0.13 0.16 -0.16 -0.15 -0.21 0.20 0.20 13 6 0.00 0.03 -0.02 -0.05 -0.02 -0.03 0.00 -0.03 0.03 14 1 -0.02 -0.02 -0.03 0.28 0.29 0.29 0.00 -0.01 0.01 15 1 -0.16 -0.15 0.16 0.13 0.13 -0.14 0.21 0.20 -0.20 16 1 0.14 -0.13 0.13 0.15 -0.16 0.15 -0.21 0.20 -0.20 17 15 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 -- 3159.4696 3159.4696 3159.4696 Red. masses -- 1.1046 1.1046 1.1046 Frc consts -- 6.4964 6.4964 6.4964 IR Inten -- 3.7198 3.7198 3.7198 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.04 -0.03 0.01 0.02 -0.04 0.02 0.02 2 1 -0.01 0.01 0.02 0.17 -0.17 -0.17 0.23 -0.23 -0.23 3 1 -0.26 0.25 -0.25 0.06 -0.07 0.07 0.11 -0.11 0.12 4 1 0.25 0.24 -0.24 0.09 0.10 -0.09 0.12 0.13 -0.12 5 6 0.03 -0.02 0.01 0.00 0.04 0.04 -0.04 0.02 -0.02 6 1 -0.09 0.09 0.10 0.25 -0.24 -0.24 0.11 -0.11 -0.12 7 1 -0.06 -0.07 -0.07 -0.26 -0.25 -0.25 0.12 0.13 0.12 8 1 -0.17 0.17 -0.18 -0.01 0.01 0.00 0.23 -0.23 0.23 9 6 -0.03 -0.02 0.01 0.00 0.04 0.04 -0.04 -0.02 0.02 10 1 0.16 0.17 -0.17 0.01 0.02 0.00 0.23 0.24 -0.24 11 1 0.09 0.09 0.09 -0.25 -0.24 -0.24 0.12 0.12 0.13 12 1 0.06 -0.07 -0.06 0.26 -0.25 -0.25 0.12 -0.13 -0.12 13 6 0.00 -0.04 0.04 0.03 0.01 0.02 -0.04 -0.02 -0.02 14 1 0.00 0.00 0.01 -0.16 -0.17 -0.17 0.23 0.24 0.24 15 1 0.26 0.25 -0.25 -0.06 -0.06 0.07 0.12 0.12 -0.13 16 1 -0.25 0.24 -0.24 -0.09 0.10 -0.09 0.11 -0.12 0.11 17 15 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 15 and mass 30.97376 Molecular mass: 91.06766 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 545.36841 545.36841 545.36841 X 0.98387 -0.17889 0.00000 Y 0.17889 0.98387 0.00000 Z 0.00000 0.00000 1.00000 This molecule is a spherical top. Rotational symmetry number 12. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15882 0.15882 0.15882 Rotational constants (GHZ): 3.30921 3.30921 3.30921 Zero-point vibrational energy 401173.6 (Joules/Mol) 95.88280 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 230.32 280.30 280.30 280.30 320.87 (Kelvin) 320.87 389.86 389.86 389.86 884.32 1088.39 1088.39 1088.39 1185.05 1185.05 1185.05 1400.40 1400.40 1457.86 1457.86 1457.86 1959.48 1959.48 1959.48 1998.55 2092.30 2092.30 2092.30 2103.05 2103.05 2131.08 2131.08 2131.08 4407.94 4407.94 4407.94 4410.99 4542.22 4542.22 4542.93 4542.93 4542.93 4545.77 4545.77 4545.77 Zero-point correction= 0.152799 (Hartree/Particle) Thermal correction to Energy= 0.161298 Thermal correction to Enthalpy= 0.162242 Thermal correction to Gibbs Free Energy= 0.123654 Sum of electronic and zero-point Energies= -500.674231 Sum of electronic and thermal Energies= -500.665733 Sum of electronic and thermal Enthalpies= -500.664788 Sum of electronic and thermal Free Energies= -500.703376 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 101.216 30.251 81.214 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.439 Rotational 0.889 2.981 21.648 Vibrational 99.438 24.289 20.127 Vibration 1 0.622 1.891 2.549 Vibration 2 0.635 1.847 2.181 Vibration 3 0.635 1.847 2.181 Vibration 4 0.635 1.847 2.181 Vibration 5 0.649 1.806 1.934 Vibration 6 0.649 1.806 1.934 Vibration 7 0.675 1.727 1.590 Vibration 8 0.675 1.727 1.590 Vibration 9 0.675 1.727 1.590 Vibration 10 0.974 1.001 0.425 Q Log10(Q) Ln(Q) Total Bot 0.132763D-56 -56.876923 -130.963955 Total V=0 0.254434D+14 13.405575 30.867476 Vib (Bot) 0.323501D-68 -68.490125 -157.704340 Vib (Bot) 1 0.126289D+01 0.101367 0.233406 Vib (Bot) 2 0.102550D+01 0.010934 0.025177 Vib (Bot) 3 0.102550D+01 0.010934 0.025177 Vib (Bot) 4 0.102550D+01 0.010934 0.025177 Vib (Bot) 5 0.885806D+00 -0.052662 -0.121258 Vib (Bot) 6 0.885806D+00 -0.052662 -0.121258 Vib (Bot) 7 0.712886D+00 -0.146980 -0.338434 Vib (Bot) 8 0.712886D+00 -0.146980 -0.338434 Vib (Bot) 9 0.712886D+00 -0.146980 -0.338434 Vib (Bot) 10 0.239279D+00 -0.621095 -1.430124 Vib (V=0) 0.619973D+02 1.792373 4.127091 Vib (V=0) 1 0.185827D+01 0.269109 0.619647 Vib (V=0) 2 0.164090D+01 0.215081 0.495242 Vib (V=0) 3 0.164090D+01 0.215081 0.495242 Vib (V=0) 4 0.164090D+01 0.215081 0.495242 Vib (V=0) 5 0.151718D+01 0.181037 0.416852 Vib (V=0) 6 0.151718D+01 0.181037 0.416852 Vib (V=0) 7 0.137075D+01 0.136958 0.315358 Vib (V=0) 8 0.137075D+01 0.136958 0.315358 Vib (V=0) 9 0.137075D+01 0.136958 0.315358 Vib (V=0) 10 0.105431D+01 0.022966 0.052882 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.341587D+08 7.533502 17.346528 Rotational 0.120143D+05 4.079700 9.393857 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011648 0.000011648 0.000011648 2 1 0.000000643 0.000000082 0.000000082 3 1 0.000000082 0.000000643 0.000000082 4 1 0.000000082 0.000000082 0.000000643 5 6 -0.000011648 -0.000011648 0.000011648 6 1 -0.000000082 -0.000000643 0.000000082 7 1 -0.000000082 -0.000000082 0.000000643 8 1 -0.000000643 -0.000000082 0.000000082 9 6 -0.000011648 0.000011648 -0.000011648 10 1 -0.000000643 0.000000082 -0.000000082 11 1 -0.000000082 0.000000643 -0.000000082 12 1 -0.000000082 0.000000082 -0.000000643 13 6 0.000011648 -0.000011648 -0.000011648 14 1 0.000000643 -0.000000082 -0.000000082 15 1 0.000000082 -0.000000643 -0.000000082 16 1 0.000000082 -0.000000082 -0.000000643 17 15 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011648 RMS 0.000005659 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 --- 0.00098 0.00151 0.00151 0.00151 0.00423 Eigenvalues --- 0.00423 0.00724 0.00724 0.00724 0.03884 Eigenvalues --- 0.03884 0.03884 0.03922 0.05247 0.05247 Eigenvalues --- 0.05247 0.06198 0.06198 0.09890 0.09890 Eigenvalues --- 0.09890 0.10177 0.10177 0.10177 0.11146 Eigenvalues --- 0.11146 0.16004 0.16004 0.16004 0.20352 Eigenvalues --- 0.35791 0.35791 0.35791 0.56701 0.65040 Eigenvalues --- 0.65040 0.65040 0.72718 0.72718 0.72718 Eigenvalues --- 0.83534 0.83534 0.83534 0.86509 0.86509 Angle between quadratic step and forces= 53.55 degrees. ClnCor: largest displacement from symmetrization is 7.91D-12 for atom 15. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 4.44D-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 1.98166 0.00001 0.00000 0.00006 0.00006 1.98172 Y1 1.98166 0.00001 0.00000 0.00006 0.00006 1.98172 Z1 1.98166 0.00001 0.00000 0.00006 0.00006 1.98172 X2 0.80240 0.00000 0.00000 0.00005 0.00005 0.80245 Y2 3.18120 0.00000 0.00000 0.00005 0.00005 3.18125 Z2 3.18120 0.00000 0.00000 0.00005 0.00005 3.18125 X3 3.18120 0.00000 0.00000 0.00005 0.00005 3.18125 Y3 0.80240 0.00000 0.00000 0.00005 0.00005 0.80245 Z3 3.18120 0.00000 0.00000 0.00005 0.00005 3.18125 X4 3.18120 0.00000 0.00000 0.00005 0.00005 3.18125 Y4 3.18120 0.00000 0.00000 0.00005 0.00005 3.18125 Z4 0.80240 0.00000 0.00000 0.00005 0.00005 0.80245 X5 -1.98166 -0.00001 0.00000 -0.00006 -0.00006 -1.98172 Y5 -1.98166 -0.00001 0.00000 -0.00006 -0.00006 -1.98172 Z5 1.98166 0.00001 0.00000 0.00006 0.00006 1.98172 X6 -3.18120 0.00000 0.00000 -0.00005 -0.00005 -3.18125 Y6 -0.80240 0.00000 0.00000 -0.00005 -0.00005 -0.80245 Z6 3.18120 0.00000 0.00000 0.00005 0.00005 3.18125 X7 -3.18120 0.00000 0.00000 -0.00005 -0.00005 -3.18125 Y7 -3.18120 0.00000 0.00000 -0.00005 -0.00005 -3.18125 Z7 0.80240 0.00000 0.00000 0.00005 0.00005 0.80245 X8 -0.80240 0.00000 0.00000 -0.00005 -0.00005 -0.80245 Y8 -3.18120 0.00000 0.00000 -0.00005 -0.00005 -3.18125 Z8 3.18120 0.00000 0.00000 0.00005 0.00005 3.18125 X9 -1.98166 -0.00001 0.00000 -0.00006 -0.00006 -1.98172 Y9 1.98166 0.00001 0.00000 0.00006 0.00006 1.98172 Z9 -1.98166 -0.00001 0.00000 -0.00006 -0.00006 -1.98172 X10 -0.80240 0.00000 0.00000 -0.00005 -0.00005 -0.80245 Y10 3.18120 0.00000 0.00000 0.00005 0.00005 3.18125 Z10 -3.18120 0.00000 0.00000 -0.00005 -0.00005 -3.18125 X11 -3.18120 0.00000 0.00000 -0.00005 -0.00005 -3.18125 Y11 0.80240 0.00000 0.00000 0.00005 0.00005 0.80245 Z11 -3.18120 0.00000 0.00000 -0.00005 -0.00005 -3.18125 X12 -3.18120 0.00000 0.00000 -0.00005 -0.00005 -3.18125 Y12 3.18120 0.00000 0.00000 0.00005 0.00005 3.18125 Z12 -0.80240 0.00000 0.00000 -0.00005 -0.00005 -0.80245 X13 1.98166 0.00001 0.00000 0.00006 0.00006 1.98172 Y13 -1.98166 -0.00001 0.00000 -0.00006 -0.00006 -1.98172 Z13 -1.98166 -0.00001 0.00000 -0.00006 -0.00006 -1.98172 X14 0.80240 0.00000 0.00000 0.00005 0.00005 0.80245 Y14 -3.18120 0.00000 0.00000 -0.00005 -0.00005 -3.18125 Z14 -3.18120 0.00000 0.00000 -0.00005 -0.00005 -3.18125 X15 3.18120 0.00000 0.00000 0.00005 0.00005 3.18125 Y15 -0.80240 0.00000 0.00000 -0.00005 -0.00005 -0.80245 Z15 -3.18120 0.00000 0.00000 -0.00005 -0.00005 -3.18125 X16 3.18120 0.00000 0.00000 0.00005 0.00005 3.18125 Y16 -3.18120 0.00000 0.00000 -0.00005 -0.00005 -3.18125 Z16 -0.80240 0.00000 0.00000 -0.00005 -0.00005 -0.80245 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 0.000012 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000060 0.001800 YES RMS Displacement 0.000052 0.001200 YES Predicted change in Energy=-4.429547D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-013|Freq|UB3LYP|6-31G(d,p)|C4H12P1(1+)| MC4717|09-May-2019|0||# freq ub3lyp/6-31g(d,p) geom=connectivity integ ral=grid=ultrafine||p-compound opt td||1,1|C,1.04865,1.04865,1.04865|H ,0.424613,1.683416,1.683416|H,1.683416,0.424613,1.683416|H,1.683416,1. 683416,0.424613|C,-1.04865,-1.04865,1.04865|H,-1.683416,-0.424613,1.68 3416|H,-1.683416,-1.683416,0.424613|H,-0.424613,-1.683416,1.683416|C,- 1.04865,1.04865,-1.04865|H,-0.424613,1.683416,-1.683416|H,-1.683416,0. 424613,-1.683416|H,-1.683416,1.683416,-0.424613|C,1.04865,-1.04865,-1. 04865|H,0.424613,-1.683416,-1.683416|H,1.683416,-0.424613,-1.683416|H, 1.683416,-1.683416,-0.424613|P,0.,0.,0.||Version=EM64W-G09RevD.01|Stat e=1-A1|HF=-500.8270304|S2=0.|S2-1=0.|S2A=0.|RMSD=3.387e-009|RMSF=5.659 e-006|ZeroPoint=0.152799|Thermal=0.1612977|Dipole=0.,0.,0.|DipoleDeriv =-0.2697566,0.0056711,0.0056711,0.0056711,-0.2697566,0.0056711,0.00567 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LAST WORDS OF MARIA MENDELEEVA TO HER SON DMITRI, C. 1850 Job cpu time: 0 days 0 hours 1 minutes 38.0 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu May 09 16:00:38 2019.