Entering Link 1 = C:\G09W\l1.exe PID= 6116. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 08-Nov-2011 ****************************************** %chk=D:\3rdyearlab\diels_ts_freq.chk ---------------------------- # freq am1 geom=connectivity ---------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2/1,2,3; 4/35=1/1; 5/5=2,35=1,38=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.25447 -0.70095 -0.28598 C 0.38115 -1.41429 0.51277 C 0.38617 1.41416 0.51127 C 1.25659 0.69695 -0.28706 H 1.84375 -1.22631 -1.0546 H 1.84723 1.21924 -1.05671 H 0.276 2.49815 0.3688 H 0.26822 -2.49827 0.37245 C -1.45598 0.69324 -0.25065 H -1.99866 1.24246 0.53315 H -1.30284 1.24478 -1.18955 C -1.45672 -0.68969 -0.25351 H -2.00163 -1.24174 0.52677 H -1.30162 -1.23734 -1.19437 H 0.08541 -1.04517 1.50679 H 0.09014 1.0477 1.50614 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 1.254468 -0.700953 -0.285979 2 6 0 0.381149 -1.414287 0.512775 3 6 0 0.386168 1.414163 0.511269 4 6 0 1.256588 0.696950 -0.287058 5 1 0 1.843750 -1.226311 -1.054599 6 1 0 1.847228 1.219241 -1.056709 7 1 0 0.276005 2.498148 0.368802 8 1 0 0.268215 -2.498273 0.372447 9 6 0 -1.455981 0.693237 -0.250645 10 1 0 -1.998658 1.242459 0.533152 11 1 0 -1.302839 1.244778 -1.189550 12 6 0 -1.456723 -0.689692 -0.253507 13 1 0 -2.001634 -1.241740 0.526768 14 1 0 -1.301622 -1.237342 -1.194371 15 1 0 0.085407 -1.045171 1.506787 16 1 0 0.090143 1.047697 1.506145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381861 0.000000 3 C 2.421418 2.828455 0.000000 4 C 1.397906 2.421456 1.381793 0.000000 5 H 1.101830 2.152021 3.398322 2.152397 0.000000 6 H 2.152333 3.398255 2.152033 1.101819 2.445556 7 H 3.408868 3.916495 1.098843 2.153139 4.284331 8 H 2.153272 1.098850 3.916675 3.409000 2.477227 9 C 3.048205 2.898192 2.119849 2.712816 3.901184 10 H 3.876939 3.566819 2.391099 3.401022 4.835275 11 H 3.337983 3.578317 2.402960 2.768623 4.003188 12 C 2.711409 2.118962 2.899540 3.047287 3.438434 13 H 3.399295 2.389063 3.571506 3.877736 4.157876 14 H 2.765228 2.403617 3.576076 3.333038 3.148495 15 H 2.167764 1.100805 2.670175 2.761255 3.112118 16 H 2.761365 2.670736 1.100775 2.167762 3.847552 6 7 8 9 10 6 H 0.000000 7 H 2.477181 0.000000 8 H 4.284353 4.996429 0.000000 9 C 3.440583 2.577051 3.680603 0.000000 10 H 4.161615 2.603432 4.376942 1.100219 0.000000 11 H 3.152970 2.547969 4.349537 1.099632 1.857921 12 C 3.899391 3.681296 2.576470 1.382932 2.155396 13 H 4.835035 4.381707 2.599020 2.155515 2.484209 14 H 3.996124 4.345838 2.551325 2.154433 3.101550 15 H 3.847478 3.726452 1.852473 2.913161 3.244156 16 H 3.112072 1.852539 3.727048 2.366950 2.312518 11 12 13 14 15 11 H 0.000000 12 C 2.154537 0.000000 13 H 3.101101 1.100233 0.000000 14 H 2.482124 1.099638 1.858051 0.000000 15 H 3.800174 2.367101 2.314047 3.042538 0.000000 16 H 3.040725 2.916794 3.252112 3.801473 2.092873 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.254468 -0.700953 -0.285979 2 6 0 0.381149 -1.414287 0.512775 3 6 0 0.386168 1.414163 0.511269 4 6 0 1.256588 0.696950 -0.287058 5 1 0 1.843750 -1.226311 -1.054599 6 1 0 1.847228 1.219241 -1.056709 7 1 0 0.276005 2.498148 0.368802 8 1 0 0.268215 -2.498273 0.372447 9 6 0 -1.455981 0.693238 -0.250645 10 1 0 -1.998658 1.242460 0.533152 11 1 0 -1.302839 1.244778 -1.189550 12 6 0 -1.456723 -0.689691 -0.253507 13 1 0 -2.001634 -1.241740 0.526768 14 1 0 -1.301622 -1.237342 -1.194371 15 1 0 0.085407 -1.045171 1.506787 16 1 0 0.090143 1.047697 1.506145 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3769467 3.8568000 2.4532524 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1932917754 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.111655915562 A.U. after 14 cycles Convg = 0.9315D-08 -V/T = 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.61D-01 Max=3.94D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-02 Max=2.70D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.38D-03 Max=3.77D-02 LinEq1: Iter= 3 NonCon= 51 RMS=7.60D-04 Max=8.24D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.46D-04 Max=1.64D-03 LinEq1: Iter= 5 NonCon= 51 RMS=1.97D-05 Max=9.13D-05 LinEq1: Iter= 6 NonCon= 51 RMS=2.38D-06 Max=1.06D-05 LinEq1: Iter= 7 NonCon= 51 RMS=2.26D-07 Max=1.31D-06 LinEq1: Iter= 8 NonCon= 15 RMS=3.70D-08 Max=2.82D-07 LinEq1: Iter= 9 NonCon= 0 RMS=7.25D-09 Max=6.97D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.72 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.36462 -1.17080 -1.10548 -0.89135 -0.80933 Alpha occ. eigenvalues -- -0.68408 -0.61834 -0.58400 -0.53126 -0.51043 Alpha occ. eigenvalues -- -0.49731 -0.46887 -0.45572 -0.43858 -0.42473 Alpha occ. eigenvalues -- -0.32496 -0.32394 Alpha virt. eigenvalues -- 0.02316 0.03375 0.10686 0.15322 0.15510 Alpha virt. eigenvalues -- 0.16103 0.16358 0.16856 0.16978 0.18788 Alpha virt. eigenvalues -- 0.18951 0.19149 0.20520 0.20546 0.20739 Alpha virt. eigenvalues -- 0.21905 0.22259 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165117 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169187 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169227 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.165125 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878484 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.878475 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 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 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 0.897570 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.897570 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.212312 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.895429 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.891998 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.212046 13 H 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 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.895302 0.000000 0.000000 0.000000 14 H 0.000000 0.892041 0.000000 0.000000 15 H 0.000000 0.000000 0.890079 0.000000 16 H 0.000000 0.000000 0.000000 0.890039 Mulliken atomic charges: 1 1 C -0.165117 2 C -0.169187 3 C -0.169227 4 C -0.165125 5 H 0.121516 6 H 0.121525 7 H 0.102430 8 H 0.102430 9 C -0.212312 10 H 0.104571 11 H 0.108002 12 C -0.212046 13 H 0.104698 14 H 0.107959 15 H 0.109921 16 H 0.109961 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043601 2 C 0.043164 3 C 0.043164 4 C -0.043600 9 C 0.000262 12 C 0.000611 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.168946 2 C -0.033103 3 C -0.033208 4 C -0.168852 5 H 0.101643 6 H 0.101614 7 H 0.067453 8 H 0.067494 9 C -0.129196 10 H 0.064507 11 H 0.052523 12 C -0.128931 13 H 0.064766 14 H 0.052372 15 H 0.044872 16 H 0.044955 Sum of APT charges= -0.00004 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.067303 2 C 0.079262 3 C 0.079200 4 C -0.067238 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.012165 10 H 0.000000 11 H 0.000000 12 C -0.011793 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= -0.00004 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5449 Y= -0.0004 Z= 0.1276 Tot= 0.5597 N-N= 1.421932917754D+02 E-N=-2.403552472435D+02 KE=-2.140047803325D+01 Exact polarizability: 66.777 0.009 74.369 -8.409 0.009 40.999 Approx polarizability: 55.355 0.003 63.281 -7.322 0.016 28.347 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 --- -955.7766 -2.7367 -0.0092 -0.0032 0.0546 5.5130 Low frequencies --- 10.8064 147.4500 246.7621 ****** 1 imaginary frequencies (negative Signs) ****** 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 -- -955.7766 147.4494 246.7618 Red. masses -- 6.2224 1.9527 4.8525 Frc consts -- 3.3490 0.0250 0.1741 IR Inten -- 5.5980 0.2695 0.3412 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.09 0.04 0.00 0.02 -0.05 0.12 -0.08 0.05 2 6 0.31 -0.09 0.08 0.05 -0.04 -0.06 0.25 -0.16 0.09 3 6 0.31 0.09 0.08 -0.05 -0.04 0.06 -0.25 -0.16 -0.09 4 6 -0.03 0.09 0.04 0.00 0.02 0.05 -0.12 -0.08 -0.05 5 1 -0.11 0.05 -0.13 -0.02 0.08 -0.11 0.22 -0.03 0.09 6 1 -0.12 -0.05 -0.13 0.02 0.08 0.11 -0.22 -0.03 -0.09 7 1 0.08 0.05 0.05 -0.04 -0.03 0.15 -0.25 -0.15 -0.06 8 1 0.08 -0.05 0.05 0.04 -0.03 -0.14 0.25 -0.15 0.06 9 6 -0.29 -0.13 -0.12 0.06 0.02 -0.17 -0.02 0.23 0.03 10 1 0.21 0.06 0.09 0.02 0.26 -0.37 -0.14 0.15 0.03 11 1 0.22 0.06 0.09 0.21 -0.23 -0.29 -0.19 0.27 0.02 12 6 -0.29 0.13 -0.12 -0.06 0.02 0.17 0.03 0.23 -0.03 13 1 0.22 -0.06 0.09 -0.02 0.26 0.37 0.14 0.15 -0.03 14 1 0.22 -0.06 0.08 -0.21 -0.23 0.29 0.20 0.27 -0.02 15 1 -0.27 0.08 -0.16 0.11 -0.12 -0.02 0.07 -0.14 0.02 16 1 -0.27 -0.08 -0.16 -0.10 -0.12 0.02 -0.07 -0.14 -0.02 4 5 6 A A A Frequencies -- 272.4204 390.0213 422.2722 Red. masses -- 2.8254 2.8268 2.0663 Frc consts -- 0.1235 0.2534 0.2171 IR Inten -- 0.4638 0.0442 2.5020 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 0.08 0.10 0.00 -0.06 0.11 0.03 0.12 2 6 -0.03 -0.03 -0.16 -0.01 0.24 0.05 -0.04 0.00 -0.05 3 6 -0.03 0.03 -0.16 -0.01 -0.24 0.05 0.04 0.00 0.05 4 6 0.17 0.00 0.08 0.10 0.00 -0.06 -0.11 0.03 -0.12 5 1 0.38 0.02 0.23 0.11 -0.12 0.04 0.39 0.00 0.35 6 1 0.38 -0.02 0.23 0.11 0.12 0.04 -0.39 0.00 -0.35 7 1 -0.05 0.01 -0.29 -0.08 -0.21 0.33 -0.09 -0.01 0.07 8 1 -0.05 -0.01 -0.29 -0.08 0.21 0.33 0.09 -0.01 -0.07 9 6 -0.13 0.00 0.07 -0.09 0.00 -0.02 0.13 -0.02 0.02 10 1 -0.03 0.00 0.14 -0.07 0.01 -0.01 0.17 0.04 0.02 11 1 -0.25 0.00 0.06 -0.05 0.01 0.00 0.20 -0.05 0.02 12 6 -0.13 0.00 0.07 -0.09 0.00 -0.02 -0.13 -0.02 -0.03 13 1 -0.03 0.01 0.14 -0.07 -0.01 -0.01 -0.17 0.04 -0.02 14 1 -0.25 0.00 0.06 -0.05 -0.01 0.00 -0.21 -0.05 -0.02 15 1 -0.12 -0.12 -0.14 0.02 0.47 -0.02 -0.28 -0.02 -0.12 16 1 -0.12 0.12 -0.14 0.01 -0.47 -0.02 0.28 -0.02 0.12 7 8 9 A A A Frequencies -- 506.2619 629.7387 685.1652 Red. masses -- 3.5461 2.0827 1.0991 Frc consts -- 0.5355 0.4866 0.3040 IR Inten -- 0.8418 0.5503 1.2779 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.02 -0.09 -0.11 0.11 0.12 -0.01 0.00 0.02 2 6 0.13 0.00 0.08 -0.02 -0.07 0.07 0.00 0.00 0.01 3 6 -0.13 0.00 -0.08 0.01 -0.07 -0.07 0.00 0.00 0.01 4 6 0.07 0.02 0.09 0.11 0.11 -0.12 -0.01 0.00 0.02 5 1 -0.25 0.06 -0.26 -0.24 0.03 0.06 -0.03 0.00 0.00 6 1 0.25 0.06 0.26 0.24 0.03 -0.06 -0.03 0.00 0.00 7 1 -0.15 -0.01 -0.24 -0.13 -0.05 0.31 0.00 0.00 0.05 8 1 0.15 -0.01 0.24 0.13 -0.05 -0.31 0.00 0.00 0.05 9 6 0.26 -0.04 0.11 0.01 0.00 0.01 0.02 0.00 -0.05 10 1 0.24 -0.03 0.11 0.03 -0.01 0.03 0.38 -0.11 0.29 11 1 0.24 -0.02 0.10 -0.03 0.01 0.00 -0.48 0.11 -0.06 12 6 -0.26 -0.04 -0.11 -0.01 0.00 -0.01 0.02 0.00 -0.05 13 1 -0.24 -0.03 -0.11 -0.03 -0.01 -0.03 0.38 0.11 0.29 14 1 -0.24 -0.02 -0.10 0.03 0.01 0.00 -0.48 -0.11 -0.06 15 1 0.02 0.18 -0.02 -0.09 -0.48 0.19 0.01 0.02 0.01 16 1 -0.02 0.18 0.02 0.08 -0.48 -0.19 0.01 -0.03 0.01 10 11 12 A A A Frequencies -- 729.5378 816.9944 876.0247 Red. masses -- 1.1433 1.2529 1.0230 Frc consts -- 0.3585 0.4927 0.4626 IR Inten -- 20.3820 0.3652 0.3584 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.04 0.07 -0.02 0.03 0.01 0.00 0.00 2 6 0.00 0.03 0.02 0.02 0.04 0.03 0.00 0.00 0.00 3 6 0.00 -0.03 0.02 -0.02 0.04 -0.03 0.00 0.00 0.00 4 6 0.05 0.00 0.04 -0.07 -0.02 -0.03 0.01 0.00 0.00 5 1 -0.31 0.03 -0.26 -0.04 -0.01 -0.07 -0.03 0.00 -0.03 6 1 -0.31 -0.03 -0.26 0.04 -0.01 0.07 -0.03 0.00 -0.03 7 1 -0.35 -0.11 -0.30 0.44 0.13 0.30 -0.01 0.00 -0.02 8 1 -0.35 0.11 -0.30 -0.44 0.13 -0.30 -0.01 0.00 -0.02 9 6 -0.02 0.00 -0.02 0.04 -0.01 0.02 0.01 0.00 -0.02 10 1 0.00 0.02 -0.02 0.04 -0.03 0.04 -0.23 -0.42 0.13 11 1 0.01 -0.01 -0.02 0.04 0.02 0.04 0.09 0.42 0.26 12 6 -0.02 0.00 -0.02 -0.04 -0.01 -0.02 0.01 0.00 -0.02 13 1 0.00 -0.02 -0.02 -0.04 -0.03 -0.04 -0.23 0.42 0.13 14 1 0.01 0.01 -0.02 -0.04 0.01 -0.03 0.09 -0.42 0.26 15 1 0.25 -0.14 0.15 0.36 -0.12 0.18 -0.04 -0.01 -0.01 16 1 0.25 0.14 0.15 -0.36 -0.12 -0.18 -0.04 0.01 -0.01 13 14 15 A A A Frequencies -- 916.5949 923.4091 938.4100 Red. masses -- 1.2101 1.1574 1.0716 Frc consts -- 0.5990 0.5815 0.5560 IR Inten -- 1.5196 29.8529 0.9344 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.02 0.05 0.01 0.05 -0.01 0.00 0.01 2 6 -0.03 0.01 -0.04 -0.02 0.01 -0.03 0.00 0.00 0.01 3 6 -0.03 -0.01 -0.04 -0.02 -0.01 -0.03 0.00 0.00 -0.01 4 6 -0.01 0.03 0.02 0.05 -0.01 0.05 0.01 0.00 -0.01 5 1 -0.06 0.02 -0.05 -0.38 0.05 -0.32 -0.01 -0.02 0.03 6 1 -0.06 -0.02 -0.05 -0.38 -0.05 -0.32 0.01 -0.02 -0.03 7 1 -0.34 -0.05 -0.02 0.36 0.05 0.13 -0.01 -0.01 -0.04 8 1 -0.34 0.05 -0.02 0.36 -0.05 0.13 0.02 -0.01 0.03 9 6 0.05 -0.04 0.03 0.00 0.01 0.01 -0.02 0.00 0.05 10 1 0.29 0.05 0.13 -0.07 0.01 -0.04 -0.42 -0.03 -0.22 11 1 0.28 0.00 0.09 -0.08 -0.04 -0.03 0.49 0.04 0.14 12 6 0.05 0.04 0.03 0.00 -0.01 0.01 0.02 0.00 -0.05 13 1 0.30 -0.05 0.14 -0.07 -0.01 -0.04 0.42 -0.03 0.22 14 1 0.27 0.00 0.09 -0.08 0.04 -0.03 -0.50 0.04 -0.15 15 1 -0.32 0.20 -0.19 -0.26 0.02 -0.10 0.06 0.00 0.03 16 1 -0.33 -0.20 -0.19 -0.26 -0.02 -0.10 -0.05 0.00 -0.02 16 17 18 A A A Frequencies -- 984.4261 992.5199 1046.6882 Red. masses -- 1.4595 1.2841 1.0829 Frc consts -- 0.8333 0.7453 0.6990 IR Inten -- 4.6036 2.4354 1.3599 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.02 -0.08 0.03 -0.03 0.02 0.01 0.00 0.00 2 6 0.02 -0.01 0.02 -0.01 -0.09 -0.04 -0.03 0.00 -0.01 3 6 -0.02 -0.01 -0.02 -0.01 0.09 -0.04 0.03 0.00 0.01 4 6 0.11 0.02 0.08 0.03 0.03 0.02 -0.01 0.00 0.00 5 1 0.48 -0.05 0.42 -0.02 0.13 -0.12 0.05 0.02 0.02 6 1 -0.48 -0.04 -0.42 -0.02 -0.13 -0.13 -0.05 0.02 -0.02 7 1 0.16 0.02 0.06 -0.26 0.11 0.42 -0.27 -0.06 -0.16 8 1 -0.15 0.02 -0.06 -0.27 -0.11 0.42 0.27 -0.06 0.16 9 6 0.01 0.00 0.00 0.00 0.01 0.00 -0.04 0.00 -0.03 10 1 -0.01 -0.02 0.00 -0.12 -0.03 -0.06 0.32 0.06 0.18 11 1 -0.04 0.00 0.00 -0.07 -0.01 -0.03 0.26 0.12 0.10 12 6 -0.01 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 0.03 13 1 0.01 -0.02 0.00 -0.12 0.03 -0.06 -0.32 0.07 -0.18 14 1 0.04 0.00 0.00 -0.07 0.01 -0.03 -0.26 0.12 -0.10 15 1 0.17 -0.02 0.07 0.29 0.29 -0.06 0.36 -0.10 0.15 16 1 -0.17 -0.02 -0.07 0.29 -0.29 -0.06 -0.36 -0.10 -0.15 19 20 21 A A A Frequencies -- 1088.4521 1100.5824 1101.1575 Red. masses -- 1.5751 1.2163 1.3477 Frc consts -- 1.0995 0.8680 0.9628 IR Inten -- 0.1030 33.0648 2.4078 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.06 0.08 0.01 -0.02 -0.03 -0.02 0.03 0.01 2 6 -0.04 -0.09 -0.05 0.05 0.00 0.04 0.07 -0.06 0.03 3 6 0.04 -0.09 0.05 0.07 0.03 0.05 -0.03 -0.05 -0.01 4 6 0.02 0.06 -0.08 0.00 0.00 -0.02 0.02 0.04 -0.02 5 1 -0.01 0.21 -0.02 0.01 -0.08 0.02 0.00 0.12 -0.03 6 1 0.01 0.21 0.02 0.01 0.01 0.00 0.00 0.15 0.04 7 1 0.21 -0.11 -0.36 -0.35 -0.04 -0.11 0.29 -0.01 -0.05 8 1 -0.21 -0.11 0.36 -0.16 0.04 -0.12 -0.44 0.01 -0.02 9 6 0.04 0.01 0.01 0.06 0.01 0.03 -0.06 -0.01 -0.02 10 1 -0.12 -0.04 -0.06 -0.37 -0.11 -0.18 0.18 0.07 0.09 11 1 -0.20 -0.01 -0.04 -0.41 -0.11 -0.12 0.20 0.01 0.04 12 6 -0.04 0.01 -0.01 0.02 0.00 0.02 0.09 -0.02 0.03 13 1 0.12 -0.04 0.06 -0.23 0.06 -0.12 -0.35 0.12 -0.17 14 1 0.19 -0.01 0.04 -0.27 0.09 -0.09 -0.39 0.07 -0.10 15 1 0.37 0.22 -0.02 -0.27 0.00 -0.07 -0.33 0.19 -0.17 16 1 -0.37 0.22 0.02 -0.39 -0.10 -0.14 0.14 0.16 0.11 22 23 24 A A A Frequencies -- 1170.5791 1208.1233 1267.9514 Red. masses -- 1.4782 1.1967 1.1694 Frc consts -- 1.1934 1.0291 1.1077 IR Inten -- 0.0769 0.2393 0.4100 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 0.05 0.03 0.01 -0.04 -0.02 2 6 -0.01 0.00 0.00 0.02 0.05 -0.01 -0.05 0.00 0.06 3 6 0.01 0.00 0.00 0.02 -0.05 -0.01 0.05 0.00 -0.06 4 6 0.00 0.00 0.00 -0.05 -0.05 0.03 -0.01 -0.04 0.02 5 1 0.01 0.00 0.00 0.22 0.62 -0.16 0.26 0.56 -0.22 6 1 -0.01 0.00 0.00 0.22 -0.62 -0.16 -0.26 0.56 0.22 7 1 -0.01 0.00 -0.02 0.04 -0.06 -0.11 0.00 -0.01 -0.05 8 1 0.02 0.00 0.02 0.04 0.06 -0.11 0.00 -0.01 0.05 9 6 -0.05 0.00 0.14 0.01 0.00 0.00 0.01 0.00 0.00 10 1 0.13 0.47 -0.10 -0.04 -0.01 -0.02 -0.05 -0.02 -0.02 11 1 -0.03 -0.45 -0.15 -0.03 -0.01 -0.01 -0.01 0.00 0.00 12 6 0.05 0.00 -0.14 0.01 0.00 0.00 -0.01 0.00 0.00 13 1 -0.13 0.47 0.10 -0.04 0.01 -0.02 0.05 -0.02 0.02 14 1 0.03 -0.45 0.15 -0.03 0.01 -0.01 0.01 0.00 0.00 15 1 0.07 -0.03 0.03 0.01 0.10 -0.03 -0.12 -0.17 0.10 16 1 -0.07 -0.03 -0.03 0.01 -0.10 -0.03 0.12 -0.18 -0.10 25 26 27 A A A Frequencies -- 1353.7444 1370.9369 1393.0736 Red. masses -- 1.1960 1.2513 1.1026 Frc consts -- 1.2914 1.3856 1.2607 IR Inten -- 0.0221 0.4144 0.7178 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 -0.04 -0.05 0.05 0.05 0.03 0.03 -0.03 2 6 -0.02 -0.02 0.04 0.04 0.00 -0.04 0.02 0.02 -0.03 3 6 -0.02 0.02 0.04 0.04 0.00 -0.04 -0.02 0.02 0.03 4 6 0.04 0.02 -0.04 -0.05 -0.05 0.05 -0.03 0.03 0.03 5 1 0.09 0.13 -0.10 -0.15 -0.18 0.13 -0.03 -0.13 0.03 6 1 0.09 -0.13 -0.10 -0.14 0.18 0.13 0.03 -0.13 -0.03 7 1 -0.10 0.03 0.11 0.08 -0.04 -0.22 0.22 -0.03 -0.40 8 1 -0.10 -0.03 0.11 0.08 0.04 -0.22 -0.22 -0.02 0.40 9 6 -0.01 0.06 0.00 0.01 0.02 0.01 0.00 0.03 0.00 10 1 0.08 0.39 -0.16 -0.02 0.25 -0.17 -0.02 -0.16 0.11 11 1 -0.07 0.39 0.17 -0.11 0.26 0.12 0.07 -0.16 -0.09 12 6 -0.01 -0.06 0.00 0.01 -0.02 0.01 0.00 0.03 0.00 13 1 0.08 -0.39 -0.16 -0.02 -0.25 -0.17 0.02 -0.16 -0.11 14 1 -0.07 -0.39 0.17 -0.11 -0.26 0.12 -0.06 -0.16 0.09 15 1 -0.16 -0.19 0.06 0.15 0.36 -0.14 -0.13 -0.40 0.10 16 1 -0.16 0.19 0.06 0.15 -0.36 -0.14 0.13 -0.40 -0.10 28 29 30 A A A Frequencies -- 1395.6691 1484.0514 1540.2255 Red. masses -- 1.1157 1.8344 3.7893 Frc consts -- 1.2804 2.3804 5.2964 IR Inten -- 0.3076 0.9871 3.6778 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.02 0.06 -0.07 -0.05 0.01 0.20 -0.01 2 6 -0.01 -0.01 0.01 -0.08 -0.08 0.11 0.06 -0.04 0.01 3 6 0.01 -0.01 -0.01 -0.08 0.08 0.11 0.06 0.04 0.01 4 6 0.01 -0.01 -0.02 0.06 0.07 -0.05 0.01 -0.20 -0.01 5 1 0.02 0.06 -0.01 0.09 0.07 -0.12 -0.11 -0.05 0.05 6 1 -0.02 0.06 0.01 0.09 -0.07 -0.12 -0.11 0.05 0.05 7 1 -0.10 0.01 0.17 0.21 0.03 -0.43 -0.21 0.00 0.09 8 1 0.10 0.01 -0.17 0.21 -0.03 -0.43 -0.21 0.00 0.09 9 6 -0.01 0.06 0.00 -0.02 0.05 -0.01 -0.06 0.28 -0.02 10 1 -0.03 -0.36 0.27 0.05 -0.04 0.10 0.08 -0.11 0.33 11 1 0.16 -0.37 -0.22 0.08 -0.04 -0.04 0.28 -0.12 -0.18 12 6 0.01 0.06 0.00 -0.02 -0.05 -0.01 -0.06 -0.28 -0.02 13 1 0.03 -0.36 -0.27 0.05 0.04 0.10 0.09 0.11 0.33 14 1 -0.16 -0.37 0.22 0.08 0.04 -0.04 0.28 0.12 -0.18 15 1 0.08 0.17 -0.04 0.03 0.42 -0.07 -0.19 0.03 -0.08 16 1 -0.07 0.17 0.04 0.03 -0.42 -0.07 -0.19 -0.03 -0.08 31 32 33 A A A Frequencies -- 1689.7860 1719.6680 3144.5616 Red. masses -- 6.6521 8.8577 1.0978 Frc consts -- 11.1911 15.4333 6.3958 IR Inten -- 3.8917 0.0624 0.0035 Atom AN X Y Z X Y Z X Y Z 1 6 -0.23 -0.21 0.22 0.13 0.42 -0.12 0.00 0.00 0.00 2 6 0.20 0.19 -0.20 -0.09 -0.15 0.12 0.00 -0.01 -0.01 3 6 -0.19 0.19 0.20 -0.09 0.15 0.12 0.00 -0.01 0.01 4 6 0.23 -0.21 -0.22 0.13 -0.43 -0.12 0.00 0.00 0.00 5 1 0.05 0.36 0.01 -0.07 0.00 -0.01 0.05 -0.04 -0.06 6 1 -0.05 0.36 -0.01 -0.07 0.01 -0.01 -0.05 -0.04 0.06 7 1 0.04 0.16 -0.16 -0.08 0.10 0.03 -0.01 0.08 -0.01 8 1 -0.04 0.16 0.16 -0.08 -0.10 0.03 0.01 0.09 0.01 9 6 -0.01 -0.01 -0.01 -0.02 -0.31 -0.01 0.02 0.00 -0.06 10 1 0.05 0.02 0.02 0.13 0.03 -0.14 -0.24 0.26 0.34 11 1 0.01 0.01 0.01 -0.03 0.03 0.19 -0.06 -0.24 0.38 12 6 0.01 -0.01 0.01 -0.02 0.31 -0.01 -0.02 0.00 0.06 13 1 -0.05 0.03 -0.02 0.13 -0.03 -0.14 0.25 0.26 -0.34 14 1 -0.01 0.01 -0.01 -0.03 -0.03 0.19 0.06 -0.24 -0.38 15 1 0.06 -0.21 -0.09 -0.12 0.18 -0.01 -0.05 0.06 0.17 16 1 -0.07 -0.21 0.09 -0.12 -0.18 -0.01 0.05 0.06 -0.16 34 35 36 A A A Frequencies -- 3149.0797 3150.6030 3174.0828 Red. masses -- 1.0937 1.0914 1.1085 Frc consts -- 6.3902 6.3832 6.5802 IR Inten -- 3.0444 0.7975 7.6923 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 -0.01 0.01 0.02 0.00 0.00 0.00 2 6 -0.01 0.04 0.05 0.01 -0.03 -0.04 0.00 0.00 0.00 3 6 -0.01 -0.04 0.04 -0.01 -0.04 0.04 0.00 0.00 0.00 4 6 0.01 0.01 -0.01 0.01 0.01 -0.02 0.00 0.00 0.00 5 1 -0.14 0.13 0.19 0.18 -0.16 -0.23 -0.04 0.03 0.05 6 1 -0.13 -0.12 0.17 -0.19 -0.17 0.25 -0.03 -0.03 0.04 7 1 -0.04 0.29 -0.02 -0.04 0.29 -0.02 -0.01 0.05 -0.01 8 1 -0.04 -0.31 -0.02 0.03 0.26 0.02 -0.01 -0.05 -0.01 9 6 0.00 0.00 -0.01 -0.01 0.00 0.02 -0.03 0.01 0.06 10 1 -0.03 0.03 0.04 0.08 -0.08 -0.11 0.28 -0.30 -0.40 11 1 -0.01 -0.02 0.03 0.02 0.08 -0.12 0.05 0.22 -0.33 12 6 0.00 0.00 0.00 0.01 0.00 -0.02 -0.03 -0.01 0.06 13 1 -0.02 -0.02 0.03 -0.08 -0.09 0.11 0.28 0.30 -0.40 14 1 0.00 0.01 0.02 -0.02 0.08 0.12 0.05 -0.22 -0.33 15 1 0.17 -0.19 -0.54 -0.13 0.15 0.43 0.00 0.00 -0.01 16 1 0.15 0.17 -0.51 0.14 0.16 -0.48 0.00 0.00 -0.02 37 38 39 A A A Frequencies -- 3174.6388 3183.4915 3187.2838 Red. masses -- 1.0849 1.0857 1.0507 Frc consts -- 6.4424 6.4828 6.2889 IR Inten -- 12.2426 42.3473 18.2925 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.03 -0.03 0.02 0.04 0.00 0.00 0.00 2 6 0.01 -0.02 -0.02 0.00 0.01 0.02 0.00 0.00 0.00 3 6 -0.01 -0.02 0.02 0.00 -0.02 0.02 0.00 0.00 0.00 4 6 -0.03 -0.02 0.03 -0.03 -0.02 0.04 0.00 0.00 0.00 5 1 -0.33 0.29 0.43 0.35 -0.31 -0.45 0.04 -0.04 -0.05 6 1 0.33 0.29 -0.42 0.35 0.31 -0.45 0.04 0.04 -0.06 7 1 -0.03 0.21 -0.02 -0.01 0.09 0.00 0.01 -0.07 0.01 8 1 0.03 0.21 0.02 -0.01 -0.09 0.00 0.01 0.07 0.01 9 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 0.02 10 1 0.00 0.00 0.00 0.05 -0.04 -0.07 -0.19 0.18 0.29 11 1 0.00 0.01 -0.02 -0.01 -0.02 0.04 0.09 0.28 -0.49 12 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.04 0.02 13 1 0.00 0.00 0.00 0.05 0.05 -0.07 -0.19 -0.18 0.29 14 1 0.00 0.01 0.03 -0.01 0.02 0.04 0.09 -0.28 -0.49 15 1 -0.08 0.08 0.26 0.07 -0.07 -0.22 0.02 -0.03 -0.06 16 1 0.08 0.08 -0.25 0.07 0.07 -0.22 0.02 0.02 -0.06 40 41 42 A A A Frequencies -- 3195.9980 3198.0227 3198.6394 Red. masses -- 1.0518 1.0551 1.0506 Frc consts -- 6.3296 6.3580 6.3332 IR Inten -- 1.8895 4.3351 41.1842 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.03 0.02 0.01 0.04 -0.02 0.01 0.02 -0.01 3 6 0.01 -0.03 -0.02 0.01 -0.04 -0.02 -0.01 0.02 0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.01 -0.01 -0.02 0.02 -0.02 -0.03 -0.02 0.02 0.03 6 1 -0.01 -0.01 0.02 0.02 0.02 -0.03 0.02 0.02 -0.03 7 1 -0.05 0.45 -0.07 -0.06 0.60 -0.09 0.04 -0.40 0.06 8 1 0.05 0.46 0.07 -0.07 -0.62 -0.09 -0.04 -0.36 -0.05 9 6 -0.01 0.03 -0.01 0.00 0.00 0.00 -0.01 0.03 0.00 10 1 0.15 -0.14 -0.22 -0.03 0.03 0.05 0.18 -0.18 -0.27 11 1 -0.05 -0.17 0.30 0.01 0.02 -0.04 -0.06 -0.19 0.34 12 6 0.01 0.03 0.01 0.00 0.01 0.00 0.01 0.03 0.00 13 1 -0.14 -0.14 0.22 -0.05 -0.04 0.07 -0.18 -0.18 0.26 14 1 0.05 -0.17 -0.30 0.01 -0.03 -0.06 0.06 -0.19 -0.34 15 1 0.07 -0.10 -0.25 -0.08 0.13 0.29 -0.06 0.09 0.21 16 1 -0.07 -0.10 0.24 -0.08 -0.12 0.28 0.07 0.09 -0.22 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 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 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 412.32881 467.93747 735.65249 X 0.99964 0.00044 -0.02690 Y -0.00044 1.00000 0.00005 Z 0.02690 -0.00004 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21006 0.18510 0.11774 Rotational constants (GHZ): 4.37695 3.85680 2.45325 1 imaginary frequencies ignored. Zero-point vibrational energy 371829.9 (Joules/Mol) 88.86947 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 212.15 355.03 391.95 561.15 607.55 (Kelvin) 728.40 906.05 985.80 1049.64 1175.47 1260.40 1318.77 1328.58 1350.16 1416.37 1428.01 1505.95 1566.04 1583.49 1584.32 1684.20 1738.22 1824.30 1947.73 1972.47 2004.32 2008.05 2135.22 2216.04 2431.22 2474.22 4524.32 4530.82 4533.01 4566.79 4567.59 4580.33 4585.78 4598.32 4601.24 4602.12 Zero-point correction= 0.141623 (Hartree/Particle) Thermal correction to Energy= 0.147798 Thermal correction to Enthalpy= 0.148742 Thermal correction to Gibbs Free Energy= 0.112364 Sum of electronic and zero-point Energies= 0.253278 Sum of electronic and thermal Energies= 0.259454 Sum of electronic and thermal Enthalpies= 0.260398 Sum of electronic and thermal Free Energies= 0.224020 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.745 23.883 76.565 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.454 Vibrational 90.967 17.921 10.982 Vibration 1 0.617 1.905 2.705 Vibration 2 0.661 1.768 1.754 Vibration 3 0.675 1.724 1.581 Vibration 4 0.758 1.492 1.000 Vibration 5 0.785 1.422 0.884 Vibration 6 0.861 1.236 0.643 Q Log10(Q) Ln(Q) Total Bot 0.207183D-51 -51.683647 -119.005994 Total V=0 0.287110D+14 13.458049 30.988302 Vib (Bot) 0.525603D-64 -64.279342 -148.008656 Vib (Bot) 1 0.137618D+01 0.138676 0.319312 Vib (Bot) 2 0.792138D+00 -0.101199 -0.233019 Vib (Bot) 3 0.708545D+00 -0.149632 -0.344541 Vib (Bot) 4 0.460304D+00 -0.336955 -0.775868 Vib (Bot) 5 0.415097D+00 -0.381850 -0.879242 Vib (Bot) 6 0.322832D+00 -0.491024 -1.130624 Vib (V=0) 0.728371D+01 0.862353 1.985640 Vib (V=0) 1 0.196420D+01 0.293185 0.675084 Vib (V=0) 2 0.143674D+01 0.157378 0.362377 Vib (V=0) 3 0.136720D+01 0.135832 0.312765 Vib (V=0) 4 0.117962D+01 0.071741 0.165190 Vib (V=0) 5 0.114985D+01 0.060641 0.139632 Vib (V=0) 6 0.109516D+01 0.039479 0.090904 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134865D+06 5.129899 11.812028 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009537 0.000300201 0.000116785 2 6 0.000121406 0.000071913 -0.000058653 3 6 0.000039351 -0.000053157 -0.000069426 4 6 0.000015521 -0.000340627 0.000134689 5 1 -0.000073105 0.000000249 -0.000017410 6 1 -0.000077719 0.000010999 -0.000025949 7 1 0.000017791 0.000012562 -0.000005676 8 1 0.000019634 -0.000007698 -0.000028371 9 6 -0.000148565 -0.000138234 -0.000103288 10 1 -0.000012253 -0.000054598 0.000010068 11 1 0.000091490 0.000014274 0.000014190 12 6 -0.000111880 0.000151743 -0.000041152 13 1 -0.000026575 0.000061398 0.000007533 14 1 0.000035804 -0.000024273 0.000010038 15 1 0.000057709 -0.000031029 0.000024817 16 1 0.000060929 0.000026278 0.000031804 ------------------------------------------------------------------- Cartesian Forces: Max 0.000340627 RMS 0.000091625 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 --- -0.35463 0.00161 0.00705 0.00977 0.01281 Eigenvalues --- 0.01395 0.02326 0.02437 0.02671 0.03143 Eigenvalues --- 0.03317 0.03550 0.03704 0.04015 0.05433 Eigenvalues --- 0.06450 0.06517 0.07124 0.08941 0.10272 Eigenvalues --- 0.11182 0.12471 0.13682 0.15348 0.15545 Eigenvalues --- 0.16696 0.19404 0.25950 0.29731 0.34682 Eigenvalues --- 0.44182 0.57247 0.59251 0.72313 0.76302 Eigenvalues --- 0.84041 0.85915 0.88513 1.11361 1.18661 Eigenvalues --- 1.39616 1.41760 Eigenvalue 1 is -3.55D-01 should be greater than 0.000000 Eigenvector: X3 X2 X9 X12 Y12 1 0.43567 0.43565 -0.43237 -0.43221 0.17264 Y9 Z12 Z9 Z2 Z3 1 -0.17142 -0.16968 -0.16880 0.12929 0.12826 Angle between quadratic step and forces= 77.99 degrees. Linear search not attempted -- first point. TrRot= -0.000013 0.000026 0.000103 0.000009 -0.000058 0.000009 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.37060 -0.00001 0.00000 -0.00050 -0.00046 2.37014 Y1 -1.32461 0.00030 0.00000 0.00090 0.00097 -1.32364 Z1 -0.54042 0.00012 0.00000 -0.00041 -0.00017 -0.54059 X2 0.72027 0.00012 0.00000 0.00138 0.00136 0.72163 Y2 -2.67262 0.00007 0.00000 -0.00096 -0.00093 -2.67354 Z2 0.96900 -0.00006 0.00000 -0.00042 -0.00027 0.96873 X3 0.72975 0.00004 0.00000 -0.00091 -0.00102 0.72873 Y3 2.67238 -0.00005 0.00000 -0.00064 -0.00060 2.67178 Z3 0.96616 -0.00007 0.00000 0.00228 0.00243 0.96859 X4 2.37461 0.00002 0.00000 -0.00096 -0.00096 2.37364 Y4 1.31705 -0.00034 0.00000 0.00031 0.00038 1.31743 Z4 -0.54246 0.00013 0.00000 0.00155 0.00179 -0.54067 X5 3.48418 -0.00007 0.00000 -0.00385 -0.00371 3.48048 Y5 -2.31739 0.00000 0.00000 0.00216 0.00225 -2.31515 Z5 -1.99290 -0.00002 0.00000 -0.00388 -0.00357 -1.99647 X6 3.49075 -0.00008 0.00000 -0.00422 -0.00416 3.48660 Y6 2.30403 0.00001 0.00000 0.00178 0.00187 2.30590 Z6 -1.99689 -0.00003 0.00000 -0.00002 0.00029 -1.99660 X7 0.52157 0.00002 0.00000 -0.00096 -0.00110 0.52048 Y7 4.72082 0.00001 0.00000 -0.00052 -0.00048 4.72034 Z7 0.69693 -0.00001 0.00000 0.00284 0.00297 0.69990 X8 0.50685 0.00002 0.00000 0.00106 0.00109 0.50794 Y8 -4.72105 -0.00001 0.00000 -0.00054 -0.00050 -4.72155 Z8 0.70382 -0.00003 0.00000 -0.00380 -0.00367 0.70016 X9 -2.75141 -0.00015 0.00000 0.00142 0.00141 -2.74999 Y9 1.31003 -0.00014 0.00000 0.00020 0.00017 1.31020 Z9 -0.47365 -0.00010 0.00000 -0.00350 -0.00356 -0.47721 X10 -3.77692 -0.00001 0.00000 -0.00113 -0.00124 -3.77816 Y10 2.34791 -0.00005 0.00000 0.00318 0.00313 2.35104 Z10 1.00751 0.00001 0.00000 -0.00737 -0.00749 1.00002 X11 -2.46201 0.00009 0.00000 0.00777 0.00785 -2.45416 Y11 2.35229 0.00001 0.00000 -0.00302 -0.00304 2.34925 Z11 -2.24792 0.00001 0.00000 -0.00437 -0.00441 -2.25233 X12 -2.75281 -0.00011 0.00000 -0.00068 -0.00064 -2.75345 Y12 -1.30333 0.00015 0.00000 0.00054 0.00051 -1.30281 Z12 -0.47906 -0.00004 0.00000 0.00195 0.00189 -0.47717 X13 -3.78254 -0.00003 0.00000 -0.00181 -0.00184 -3.78438 Y13 -2.34655 0.00006 0.00000 0.00572 0.00567 -2.34088 Z13 0.99545 0.00001 0.00000 0.00477 0.00465 1.00010 X14 -2.45971 0.00004 0.00000 -0.00081 -0.00065 -2.46036 Y14 -2.33824 -0.00002 0.00000 -0.00444 -0.00446 -2.34270 Z14 -2.25703 0.00001 0.00000 0.00484 0.00480 -2.25224 X15 0.16140 0.00006 0.00000 0.00402 0.00388 0.16527 Y15 -1.97509 -0.00003 0.00000 -0.00419 -0.00416 -1.97924 Z15 2.84742 0.00002 0.00000 0.00149 0.00160 2.84902 X16 0.17035 0.00006 0.00000 0.00041 0.00019 0.17054 Y16 1.97986 0.00003 0.00000 -0.00082 -0.00079 1.97907 Z16 2.84620 0.00003 0.00000 0.00260 0.00271 2.84891 Item Value Threshold Converged? Maximum Force 0.000341 0.000450 YES RMS Force 0.000092 0.000300 YES Maximum Displacement 0.007848 0.001800 NO RMS Displacement 0.002934 0.001200 NO Predicted change in Energy=-1.417794D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP03|Freq|RAM1|ZDO|C6H10|XX108|08-Nov-2011|0||# freq am 1 geom=connectivity||Title Card Required||0,1|C,1.25446799,-0.70095326 ,-0.28597905|C,0.38114889,-1.4142871,0.51277475|C,0.38616752,1.4141629 1,0.51126866|C,1.25658777,0.69695038,-0.28705794|H,1.84374973,-1.22631 122,-1.05459854|H,1.84722751,1.21924143,-1.05670909|H,0.27600477,2.498 14825,0.36880207|H,0.26821522,-2.49827346,0.37244683|C,-1.45598132,0.6 9323748,-0.25064506|H,-1.99865839,1.24245948,0.53315193|H,-1.30283898, 1.24477752,-1.18955006|C,-1.45672321,-0.68969152,-0.2535067|H,-2.00163 367,-1.24173993,0.52676788|H,-1.30162226,-1.2373418,-1.1943712|H,0.085 40678,-1.04517055,1.50678749|H,0.09014337,1.04769688,1.50614472||Versi 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File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 08 16:00:35 2011.