Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9776. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 05-Dec-2013 ****************************************** %chk=\\ic.ac.uk\homes\as11511\Desktop\Diels Alder part\showfrequency.chk Default route: MaxDisk=10GB ---------------------------- # 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=2,140=1/1,2,3; 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 -1.255 0.69886 -0.28664 C -1.25516 -0.69861 -0.28665 C 1.45595 -0.6916 -0.25208 C 1.45605 0.69132 -0.25206 H -1.84321 -1.22249 -1.05723 H -1.84293 1.22286 -1.05724 H 2.00064 -1.24167 0.52972 H 1.30061 -1.24153 -1.19157 H 2.00094 1.24122 0.52972 H 1.30086 1.24125 -1.19159 C -0.38389 -1.41425 0.51228 H -0.08949 -1.04733 1.50746 H -0.27251 -2.49821 0.37025 C -0.38356 1.41431 0.51228 H -0.27197 2.49825 0.37024 H -0.08924 1.0474 1.50748 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 -1.255000 0.698864 -0.286642 2 6 0 -1.255160 -0.698607 -0.286647 3 6 0 1.455953 -0.691600 -0.252080 4 6 0 1.456048 0.691319 -0.252064 5 1 0 -1.843211 -1.222486 -1.057234 6 1 0 -1.842932 1.222865 -1.057240 7 1 0 2.000641 -1.241666 0.529723 8 1 0 1.300606 -1.241534 -1.191573 9 1 0 2.000940 1.241215 0.529721 10 1 0 1.300861 1.241254 -1.191586 11 6 0 -0.383893 -1.414248 0.512282 12 1 0 -0.089486 -1.047326 1.507461 13 1 0 -0.272515 -2.498211 0.370255 14 6 0 -0.383563 1.414312 0.512277 15 1 0 -0.271972 2.498252 0.370235 16 1 0 -0.089240 1.047402 1.507485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397471 0.000000 3 C 3.046941 2.711342 0.000000 4 C 2.711279 3.046923 1.382919 0.000000 5 H 2.152066 1.101843 3.437237 3.898212 0.000000 6 H 1.101845 2.152056 3.898218 3.437167 2.445351 7 H 3.877023 3.400237 1.100216 2.155042 4.158606 8 H 3.333942 2.765068 1.099639 2.154706 3.146744 9 H 3.400256 3.877055 2.154994 1.100219 4.833813 10 H 2.765057 3.333950 2.154681 1.099642 3.996655 11 C 2.421229 1.381859 2.119317 2.898797 2.151688 12 H 2.761595 2.167769 2.368736 2.916760 3.111896 13 H 3.408530 2.153064 2.576576 3.680803 2.476346 14 C 1.381861 2.421237 2.898780 2.119223 3.398035 15 H 2.153051 3.408528 3.680782 2.576493 4.283731 16 H 2.167802 2.761671 2.916817 2.368697 3.847933 6 7 8 9 10 6 H 0.000000 7 H 4.833779 0.000000 8 H 3.996641 1.858201 0.000000 9 H 4.158622 2.482881 3.101187 0.000000 10 H 3.146716 3.101208 2.482788 1.858228 0.000000 11 C 3.398023 2.390835 2.402184 3.569205 3.576766 12 H 3.847861 2.315679 3.042180 3.250119 3.802042 13 H 4.283732 2.602225 2.548186 4.379193 4.347236 14 C 2.151696 3.569167 3.576737 2.390841 2.402162 15 H 2.476331 4.379177 4.347211 2.602250 2.548162 16 H 3.111918 3.250147 3.802080 2.315694 3.042194 11 12 13 14 15 11 C 0.000000 12 H 1.100768 0.000000 13 H 1.098887 1.852514 0.000000 14 C 2.828560 2.671429 3.916674 0.000000 15 H 3.916678 3.727963 4.996463 1.098888 0.000000 16 H 2.671511 2.094728 3.728036 1.100766 1.852483 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 -1.255000 0.698864 -0.286642 2 6 0 -1.255160 -0.698607 -0.286647 3 6 0 1.455953 -0.691600 -0.252080 4 6 0 1.456048 0.691319 -0.252064 5 1 0 -1.843211 -1.222486 -1.057234 6 1 0 -1.842932 1.222865 -1.057240 7 1 0 2.000641 -1.241666 0.529723 8 1 0 1.300606 -1.241534 -1.191573 9 1 0 2.000940 1.241215 0.529721 10 1 0 1.300861 1.241254 -1.191586 11 6 0 -0.383893 -1.414248 0.512282 12 1 0 -0.089486 -1.047326 1.507461 13 1 0 -0.272515 -2.498211 0.370255 14 6 0 -0.383563 1.414312 0.512277 15 1 0 -0.271972 2.498252 0.370235 16 1 0 -0.089240 1.047402 1.507485 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3763430 3.8583470 2.4541129 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1993198709 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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. SCF Done: E(RAM1) = 0.111654646920 A.U. after 14 cycles NFock= 13 Conv=0.50D-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. 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=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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.61D-01 Max=3.94D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-02 Max=2.70D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=5.39D-03 Max=3.77D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=7.61D-04 Max=8.27D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.46D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.97D-05 Max=9.16D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.37D-06 Max=1.07D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=2.17D-07 Max=1.29D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 15 RMS=2.94D-08 Max=2.12D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.32D-09 Max=1.36D-08 NDo= 51 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 F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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 -- -1.36475 -1.17080 -1.10552 -0.89140 -0.80926 Alpha occ. eigenvalues -- -0.68409 -0.61838 -0.58400 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49731 -0.46891 -0.45567 -0.43861 -0.42476 Alpha occ. eigenvalues -- -0.32499 -0.32394 Alpha virt. eigenvalues -- 0.02315 0.03378 0.10687 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16855 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20547 0.20736 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165123 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.165114 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.212149 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.212136 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878542 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.878541 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 H 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 0.895375 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.891998 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.895377 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.891998 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.169147 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.890074 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.897610 0.000000 0.000000 0.000000 14 C 0.000000 4.169125 0.000000 0.000000 15 H 0.000000 0.000000 0.897617 0.000000 16 H 0.000000 0.000000 0.000000 0.890075 Mulliken charges: 1 1 C -0.165123 2 C -0.165114 3 C -0.212149 4 C -0.212136 5 H 0.121458 6 H 0.121459 7 H 0.104625 8 H 0.108002 9 H 0.104623 10 H 0.108002 11 C -0.169147 12 H 0.109926 13 H 0.102390 14 C -0.169125 15 H 0.102383 16 H 0.109925 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043664 2 C -0.043655 3 C 0.000478 4 C 0.000489 11 C 0.043169 14 C 0.043184 APT charges: 1 1 C -0.168958 2 C -0.168923 3 C -0.129078 4 C -0.129071 5 H 0.101524 6 H 0.101526 7 H 0.064629 8 H 0.052431 9 H 0.064624 10 H 0.052426 11 C -0.032834 12 H 0.044896 13 H 0.067339 14 C -0.032802 15 H 0.067335 16 H 0.044897 Sum of APT charges = -0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.067432 2 C -0.067398 3 C -0.012017 4 C -0.012022 11 C 0.079401 14 C 0.079430 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5461 Y= 0.0000 Z= 0.1266 Tot= 0.5605 N-N= 1.421993198709D+02 E-N=-2.403663421806D+02 KE=-2.140086093018D+01 Exact polarizability: 66.762 0.000 74.363 8.393 -0.001 41.027 Approx polarizability: 55.347 0.000 63.272 7.301 -0.001 28.363 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 --- -956.2134 -1.2496 -0.0733 -0.0032 0.0320 1.9874 Low frequencies --- 2.7746 147.2702 246.6321 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3288768 1.4055140 1.2373861 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 -- -956.2134 147.2702 246.6321 Red. masses -- 6.2257 1.9527 4.8562 Frc consts -- 3.3539 0.0250 0.1740 IR Inten -- 5.6237 0.2692 0.3399 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 0.03 -0.09 0.04 0.00 0.02 -0.05 -0.12 -0.08 0.05 3 6 0.29 0.13 -0.12 0.06 0.02 0.17 -0.03 0.23 -0.03 4 6 0.29 -0.13 -0.12 -0.06 0.02 -0.17 0.03 0.23 0.03 5 1 0.12 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 -0.21 -0.06 0.09 0.02 0.26 0.37 -0.14 0.15 -0.03 8 1 -0.22 -0.06 0.09 0.21 -0.23 0.29 -0.19 0.27 -0.02 9 1 -0.21 0.06 0.09 -0.02 0.26 -0.37 0.14 0.15 0.03 10 1 -0.22 0.06 0.09 -0.21 -0.23 -0.29 0.19 0.27 0.02 11 6 -0.31 -0.09 0.08 -0.05 -0.04 -0.06 -0.25 -0.16 0.09 12 1 0.27 0.08 -0.16 -0.11 -0.12 -0.02 -0.07 -0.14 0.02 13 1 -0.08 -0.05 0.05 -0.04 -0.03 -0.14 -0.25 -0.15 0.06 14 6 -0.31 0.09 0.08 0.05 -0.04 0.06 0.25 -0.16 -0.09 15 1 -0.08 0.05 0.05 0.04 -0.03 0.14 0.25 -0.15 -0.06 16 1 0.27 -0.08 -0.16 0.11 -0.12 0.02 0.07 -0.14 -0.02 4 5 6 A A A Frequencies -- 272.3929 389.6044 422.0974 Red. masses -- 2.8226 2.8255 2.0646 Frc consts -- 0.1234 0.2527 0.2167 IR Inten -- 0.4650 0.0431 2.4982 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 0.17 0.00 -0.08 -0.10 0.00 -0.06 0.11 -0.03 -0.12 3 6 -0.13 0.00 -0.07 0.09 0.00 -0.02 -0.12 0.02 0.02 4 6 -0.13 0.00 -0.07 0.09 0.00 -0.02 0.12 0.02 -0.02 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 -0.03 -0.01 -0.14 0.07 -0.01 -0.01 -0.17 -0.04 0.02 8 1 -0.25 0.00 -0.06 0.05 -0.01 0.00 -0.20 0.05 0.02 9 1 -0.03 0.01 -0.14 0.07 0.01 -0.01 0.17 -0.04 -0.02 10 1 -0.25 0.00 -0.06 0.05 0.01 0.00 0.20 0.05 -0.02 11 6 -0.03 0.03 0.16 0.01 0.24 0.05 -0.04 0.00 0.05 12 1 -0.12 0.12 0.14 -0.01 0.47 -0.02 -0.28 0.02 0.12 13 1 -0.05 0.01 0.29 0.08 0.21 0.33 0.09 0.01 0.07 14 6 -0.03 -0.03 0.16 0.01 -0.24 0.05 0.04 0.00 -0.05 15 1 -0.05 -0.01 0.29 0.08 -0.21 0.33 -0.09 0.01 -0.07 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 -- 506.0094 629.6266 685.4476 Red. masses -- 3.5554 2.0822 1.0990 Frc consts -- 0.5364 0.4863 0.3042 IR Inten -- 0.8483 0.5525 1.2971 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 0.07 0.02 -0.09 0.11 0.11 0.12 -0.01 0.00 -0.02 3 6 0.26 -0.04 -0.11 0.01 0.00 -0.01 0.02 0.00 0.05 4 6 -0.26 -0.04 0.11 -0.01 0.00 0.01 0.02 0.00 0.05 5 1 0.25 0.07 -0.25 0.24 0.03 0.06 -0.03 0.00 0.00 6 1 -0.25 0.07 0.25 -0.24 0.03 -0.06 -0.03 0.00 0.00 7 1 0.24 -0.03 -0.11 0.03 -0.01 -0.03 0.38 -0.11 -0.29 8 1 0.24 -0.02 -0.10 -0.03 0.01 0.00 -0.48 0.11 0.06 9 1 -0.24 -0.03 0.11 -0.03 -0.01 0.03 0.38 0.11 -0.29 10 1 -0.24 -0.02 0.10 0.03 0.01 0.00 -0.48 -0.11 0.06 11 6 -0.13 0.00 0.08 0.01 -0.07 0.07 0.00 0.00 -0.01 12 1 -0.02 0.18 -0.02 0.08 -0.48 0.19 0.01 -0.03 -0.01 13 1 -0.15 -0.01 0.24 -0.13 -0.05 -0.31 0.00 0.00 -0.05 14 6 0.13 0.00 -0.08 -0.02 -0.07 -0.07 0.00 0.00 -0.01 15 1 0.15 -0.01 -0.24 0.13 -0.05 0.31 0.00 0.00 -0.05 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 -- 729.4785 816.7605 876.3421 Red. masses -- 1.1437 1.2525 1.0229 Frc consts -- 0.3586 0.4923 0.4628 IR Inten -- 20.2711 0.3664 0.3666 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.04 -0.07 0.02 0.02 -0.01 0.00 0.00 2 6 0.05 0.00 -0.04 0.07 0.02 -0.02 -0.01 0.00 0.00 3 6 -0.02 0.00 0.02 -0.04 0.01 0.02 -0.01 0.00 -0.02 4 6 -0.02 0.00 0.02 0.04 0.01 -0.02 -0.01 0.00 -0.02 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 0.00 0.02 0.02 -0.04 0.03 0.04 0.23 0.42 0.13 8 1 0.01 -0.01 0.02 -0.04 -0.02 0.04 -0.09 -0.42 0.26 9 1 0.00 -0.02 0.02 0.04 0.03 -0.04 0.23 -0.42 0.13 10 1 0.01 0.01 0.02 0.04 -0.02 -0.04 -0.09 0.42 0.26 11 6 0.00 -0.03 -0.02 0.02 -0.04 -0.03 0.00 0.00 0.00 12 1 0.25 0.14 -0.15 0.36 0.12 -0.18 0.04 -0.01 -0.01 13 1 -0.35 -0.11 0.30 -0.44 -0.13 0.30 0.01 0.00 -0.02 14 6 0.00 0.03 -0.02 -0.02 -0.04 0.03 0.00 0.00 0.00 15 1 -0.35 0.11 0.30 0.44 -0.13 -0.30 0.01 0.00 -0.02 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 -- 916.1941 923.2281 938.4645 Red. masses -- 1.2151 1.1522 1.0718 Frc consts -- 0.6009 0.5786 0.5561 IR Inten -- 2.2428 29.2579 0.9498 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 0.01 -0.03 0.02 0.05 -0.01 -0.05 0.01 0.00 0.01 3 6 -0.05 0.04 0.03 0.00 0.01 -0.01 -0.02 0.00 -0.05 4 6 -0.05 -0.04 0.03 0.00 -0.01 -0.01 0.02 0.00 0.05 5 1 0.08 0.02 -0.06 -0.38 -0.05 0.32 0.01 -0.02 0.03 6 1 0.08 -0.02 -0.06 -0.38 0.05 0.32 -0.01 -0.02 -0.03 7 1 -0.29 -0.05 0.13 -0.08 0.01 0.05 -0.42 -0.03 0.22 8 1 -0.27 0.00 0.09 -0.09 -0.04 0.03 0.49 0.04 -0.14 9 1 -0.29 0.05 0.13 -0.08 -0.01 0.05 0.42 -0.03 -0.22 10 1 -0.27 0.00 0.09 -0.09 0.04 0.03 -0.49 0.04 0.14 11 6 0.03 0.01 -0.04 -0.02 -0.01 0.03 0.00 0.00 0.01 12 1 0.34 0.20 -0.20 -0.25 -0.01 0.09 -0.06 0.00 0.02 13 1 0.32 0.05 -0.02 0.37 0.05 -0.13 -0.01 -0.01 0.03 14 6 0.03 -0.01 -0.04 -0.02 0.01 0.03 0.00 0.00 -0.01 15 1 0.32 -0.05 -0.02 0.37 -0.05 -0.13 0.01 -0.01 -0.03 16 1 0.34 -0.20 -0.20 -0.25 0.01 0.09 0.06 0.00 -0.02 16 17 18 A A A Frequencies -- 984.3588 992.5089 1046.3974 Red. masses -- 1.4585 1.2844 1.0831 Frc consts -- 0.8327 0.7454 0.6987 IR Inten -- 4.6407 2.4786 1.3729 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 -0.11 -0.02 0.08 -0.03 -0.03 0.02 -0.01 0.00 0.00 3 6 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 0.03 4 6 0.01 0.00 0.00 0.00 0.01 0.00 0.04 0.00 -0.03 5 1 0.49 0.05 -0.42 0.02 0.13 -0.12 -0.04 0.02 0.01 6 1 -0.49 0.05 0.42 0.02 -0.13 -0.12 0.04 0.02 -0.01 7 1 0.01 0.02 0.00 0.12 0.03 -0.06 0.32 0.07 -0.17 8 1 0.04 0.00 0.00 0.07 0.01 -0.03 0.26 0.12 -0.11 9 1 -0.01 0.02 0.00 0.12 -0.03 -0.06 -0.32 0.07 0.17 10 1 -0.04 0.00 0.00 0.07 -0.01 -0.03 -0.26 0.12 0.11 11 6 0.02 0.01 -0.02 0.01 -0.09 -0.04 0.03 0.00 -0.01 12 1 0.17 0.02 -0.07 -0.29 0.29 -0.06 -0.36 -0.10 0.15 13 1 -0.15 -0.02 0.06 0.26 -0.11 0.42 -0.27 -0.06 0.16 14 6 -0.02 0.01 0.02 0.01 0.09 -0.04 -0.03 0.00 0.01 15 1 0.15 -0.02 -0.06 0.26 0.11 0.42 0.27 -0.06 -0.16 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 -- 1088.5038 1100.6233 1101.1128 Red. masses -- 1.5752 1.2071 1.3599 Frc consts -- 1.0996 0.8615 0.9714 IR Inten -- 0.1024 35.2345 0.0676 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.08 0.00 0.01 -0.02 0.02 -0.04 0.02 2 6 -0.01 -0.06 -0.08 0.00 -0.01 -0.02 -0.02 -0.04 -0.02 3 6 -0.04 -0.01 0.01 -0.05 0.00 0.02 0.08 0.01 -0.02 4 6 0.04 -0.01 -0.01 -0.04 0.00 0.02 -0.08 0.01 0.02 5 1 -0.01 -0.21 0.02 -0.01 -0.04 0.01 0.00 -0.14 0.04 6 1 0.01 -0.21 -0.02 -0.01 0.05 0.01 0.00 -0.14 -0.04 7 1 0.12 0.04 -0.06 0.32 0.09 -0.16 -0.27 -0.10 0.13 8 1 0.20 0.01 -0.04 0.36 0.11 -0.11 -0.29 -0.04 0.07 9 1 -0.12 0.04 0.06 0.30 -0.09 -0.15 0.28 -0.10 -0.14 10 1 -0.20 0.01 0.04 0.34 -0.11 -0.11 0.31 -0.04 -0.08 11 6 -0.04 0.09 0.05 -0.06 -0.02 0.04 0.05 0.06 -0.02 12 1 0.37 -0.22 0.02 0.34 0.06 -0.11 -0.23 -0.18 0.14 13 1 -0.21 0.11 -0.36 0.27 0.04 -0.12 -0.37 0.00 -0.02 14 6 0.04 0.09 -0.05 -0.06 0.02 0.04 -0.05 0.06 0.02 15 1 0.21 0.11 0.36 0.26 -0.04 -0.12 0.39 0.00 0.01 16 1 -0.37 -0.22 -0.02 0.33 -0.05 -0.10 0.25 -0.19 -0.15 22 23 24 A A A Frequencies -- 1170.6442 1208.3227 1268.0194 Red. masses -- 1.4780 1.1967 1.1693 Frc consts -- 1.1934 1.0294 1.1077 IR Inten -- 0.0804 0.2401 0.4084 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 0.00 0.00 0.00 0.05 0.05 0.03 -0.01 -0.04 -0.02 3 6 0.05 0.00 0.14 -0.01 0.00 0.00 0.01 0.00 0.00 4 6 -0.05 0.00 -0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 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 -0.13 -0.47 -0.10 0.04 0.01 -0.02 -0.05 -0.02 0.02 8 1 0.03 0.45 -0.15 0.03 0.01 -0.01 -0.01 0.00 0.00 9 1 0.13 -0.47 0.10 0.04 -0.01 -0.02 0.05 -0.02 -0.02 10 1 -0.03 0.45 0.15 0.03 -0.01 -0.01 0.01 0.00 0.00 11 6 -0.01 0.00 0.00 -0.02 0.05 -0.01 0.05 0.00 0.06 12 1 0.07 0.03 -0.03 -0.01 0.10 -0.03 0.12 -0.18 0.10 13 1 0.01 0.00 -0.02 -0.04 0.06 -0.11 0.00 -0.01 0.05 14 6 0.01 0.00 0.00 -0.02 -0.05 -0.01 -0.05 0.00 -0.06 15 1 -0.01 0.00 0.02 -0.04 -0.06 -0.11 0.00 -0.01 -0.05 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 -- 1353.6910 1370.8593 1393.0771 Red. masses -- 1.1965 1.2488 1.1026 Frc consts -- 1.2919 1.3827 1.2608 IR Inten -- 0.0219 0.4080 0.7296 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 0.04 0.02 0.04 0.05 0.05 0.05 -0.03 0.03 -0.03 3 6 -0.01 0.06 0.00 -0.01 -0.02 0.01 0.00 0.03 0.00 4 6 -0.01 -0.06 0.00 -0.01 0.02 0.01 0.00 0.03 0.00 5 1 0.09 -0.13 0.10 0.14 -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 0.08 0.39 0.16 0.02 -0.25 -0.17 -0.02 -0.17 -0.12 8 1 -0.07 0.39 -0.17 0.11 -0.26 0.12 0.07 -0.16 0.09 9 1 0.08 -0.39 0.16 0.02 0.25 -0.17 0.02 -0.17 0.12 10 1 -0.07 -0.39 -0.17 0.11 0.26 0.12 -0.07 -0.16 -0.09 11 6 -0.02 0.02 -0.04 -0.04 0.00 -0.04 -0.02 0.02 -0.03 12 1 -0.16 0.19 -0.06 -0.15 0.36 -0.14 0.13 -0.40 0.10 13 1 -0.10 0.03 -0.11 -0.08 0.04 -0.22 0.22 -0.03 0.40 14 6 -0.02 -0.02 -0.04 -0.04 0.00 -0.04 0.02 0.02 0.03 15 1 -0.10 -0.03 -0.11 -0.08 -0.04 -0.22 -0.22 -0.03 -0.40 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 -- 1395.6044 1484.0946 1540.6013 Red. masses -- 1.1157 1.8383 3.7960 Frc consts -- 1.2803 2.3855 5.3083 IR Inten -- 0.2948 0.9726 3.6779 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 0.02 -0.06 -0.07 -0.05 0.01 -0.20 0.01 3 6 -0.01 0.06 0.00 0.02 -0.05 -0.01 -0.06 0.28 0.02 4 6 0.01 0.06 0.00 0.02 0.05 -0.01 -0.06 -0.28 0.02 5 1 -0.02 0.06 -0.02 -0.09 0.07 -0.12 -0.12 0.05 -0.06 6 1 0.02 0.06 0.02 -0.09 -0.07 -0.12 -0.12 -0.05 -0.06 7 1 -0.03 -0.36 -0.27 -0.05 0.04 0.10 0.08 -0.11 -0.33 8 1 0.16 -0.37 0.22 -0.08 0.04 -0.04 0.28 -0.12 0.18 9 1 0.03 -0.36 0.27 -0.05 -0.04 0.10 0.08 0.11 -0.33 10 1 -0.16 -0.37 -0.22 -0.08 -0.04 -0.04 0.28 0.12 0.18 11 6 0.01 -0.01 0.01 0.08 -0.08 0.11 0.06 0.04 -0.01 12 1 -0.08 0.18 -0.04 -0.03 0.42 -0.07 -0.19 -0.02 0.08 13 1 -0.10 0.01 -0.17 -0.20 -0.03 -0.43 -0.21 0.00 -0.09 14 6 -0.01 -0.01 -0.01 0.08 0.08 0.11 0.06 -0.04 -0.01 15 1 0.10 0.01 0.17 -0.20 0.03 -0.43 -0.21 0.00 -0.09 16 1 0.08 0.18 0.04 -0.03 -0.42 -0.07 -0.19 0.02 0.08 31 32 33 A A A Frequencies -- 1689.7218 1720.4485 3144.6481 Red. masses -- 6.6523 8.8678 1.0978 Frc consts -- 11.1906 15.4651 6.3963 IR Inten -- 3.8896 0.0621 0.0034 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.21 0.22 0.13 0.43 0.12 0.00 0.00 0.00 2 6 -0.23 0.21 -0.22 0.13 -0.43 0.12 0.00 0.00 0.00 3 6 0.01 0.01 -0.01 -0.02 -0.31 0.01 -0.02 0.00 -0.06 4 6 -0.01 0.01 0.01 -0.02 0.31 0.01 0.02 0.00 0.06 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 0.00 0.01 -0.05 0.04 -0.06 7 1 -0.05 -0.02 0.02 0.13 0.03 0.14 0.24 -0.26 0.34 8 1 -0.01 -0.01 0.01 -0.03 0.03 -0.18 0.06 0.24 0.38 9 1 0.05 -0.02 -0.02 0.13 -0.03 0.14 -0.25 -0.26 -0.34 10 1 0.01 -0.01 -0.01 -0.03 -0.03 -0.18 -0.06 0.24 -0.38 11 6 0.19 -0.19 0.20 -0.09 0.15 -0.12 0.00 0.01 0.01 12 1 0.06 0.21 0.09 -0.12 -0.18 0.01 -0.05 -0.06 -0.17 13 1 -0.04 -0.16 -0.16 -0.08 0.10 -0.03 0.01 -0.09 -0.01 14 6 -0.20 -0.19 -0.20 -0.09 -0.15 -0.12 0.00 0.01 -0.01 15 1 0.04 -0.16 0.16 -0.08 -0.10 -0.03 -0.01 -0.09 0.01 16 1 -0.06 0.21 -0.09 -0.12 0.18 0.01 0.05 -0.06 0.17 34 35 36 A A A Frequencies -- 3149.1749 3150.6450 3174.1914 Red. masses -- 1.0938 1.0914 1.1086 Frc consts -- 6.3910 6.3833 6.5812 IR Inten -- 3.0264 0.7784 7.6370 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 0.01 0.01 -0.01 -0.01 -0.02 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.01 0.00 0.02 0.03 -0.01 0.06 4 6 0.00 0.00 0.00 -0.01 0.00 -0.02 0.03 0.01 0.06 5 1 -0.14 -0.13 -0.18 0.19 0.17 0.24 0.03 0.03 0.04 6 1 -0.14 0.13 -0.18 -0.19 0.17 -0.24 0.04 -0.03 0.05 7 1 -0.02 0.03 -0.04 -0.08 0.09 -0.11 -0.28 0.30 -0.40 8 1 0.00 -0.02 -0.02 -0.02 -0.08 -0.12 -0.05 -0.22 -0.33 9 1 -0.02 -0.03 -0.04 0.08 0.09 0.11 -0.28 -0.30 -0.40 10 1 0.00 0.02 -0.02 0.02 -0.08 0.12 -0.05 0.22 -0.33 11 6 -0.01 -0.04 -0.04 0.01 0.03 0.04 0.00 0.00 0.00 12 1 0.16 0.18 0.52 -0.14 -0.16 -0.45 0.00 0.00 -0.01 13 1 -0.04 0.30 0.02 0.04 -0.28 -0.02 0.01 -0.05 -0.01 14 6 -0.01 0.04 -0.04 -0.01 0.03 -0.04 0.00 0.00 0.00 15 1 -0.04 -0.30 0.02 -0.04 -0.28 0.02 0.01 0.05 -0.01 16 1 0.16 -0.18 0.52 0.14 -0.16 0.45 0.00 0.00 -0.01 37 38 39 A A A Frequencies -- 3174.5832 3183.4497 3187.2005 Red. masses -- 1.0851 1.0858 1.0506 Frc consts -- 6.4428 6.4834 6.2882 IR Inten -- 12.3791 42.2221 18.2741 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 -0.03 -0.02 -0.03 -0.03 -0.02 -0.04 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.04 0.02 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.04 0.02 5 1 0.33 0.29 0.42 0.35 0.31 0.45 -0.04 -0.04 -0.06 6 1 -0.33 0.29 -0.42 0.35 -0.31 0.45 -0.04 0.04 -0.06 7 1 0.00 0.00 0.00 0.05 -0.05 0.07 0.19 -0.18 0.29 8 1 0.00 0.01 0.02 -0.01 -0.02 -0.04 -0.09 -0.28 -0.49 9 1 0.00 0.00 0.00 0.05 0.05 0.07 0.19 0.18 0.29 10 1 0.00 0.01 -0.03 -0.01 0.02 -0.04 -0.09 0.28 -0.49 11 6 -0.01 -0.02 -0.02 0.00 -0.02 -0.02 0.00 0.00 0.00 12 1 0.08 0.08 0.25 0.07 0.07 0.22 -0.02 -0.03 -0.06 13 1 -0.03 0.21 0.02 -0.01 0.09 0.00 -0.01 0.07 0.01 14 6 0.01 -0.02 0.02 0.00 0.02 -0.02 0.00 0.00 0.00 15 1 0.03 0.21 -0.02 -0.01 -0.09 0.00 -0.01 -0.07 0.01 16 1 -0.08 0.08 -0.25 0.07 -0.07 0.22 -0.02 0.03 -0.06 40 41 42 A A A Frequencies -- 3195.8890 3197.8569 3198.5430 Red. masses -- 1.0517 1.0549 1.0505 Frc consts -- 6.3290 6.3561 6.3320 IR Inten -- 2.1058 4.4182 40.7934 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 -0.03 -0.01 0.00 -0.01 0.00 -0.01 0.03 0.00 4 6 -0.01 -0.03 0.01 0.00 0.01 0.00 0.01 0.03 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 -0.14 0.14 -0.21 -0.04 0.04 -0.06 0.18 -0.18 0.27 8 1 0.05 0.17 0.29 0.01 0.03 0.05 -0.06 -0.19 -0.34 9 1 0.14 0.14 0.21 -0.04 -0.04 -0.06 -0.18 -0.18 -0.27 10 1 -0.05 0.17 -0.29 0.01 -0.03 0.05 0.06 -0.19 0.34 11 6 -0.01 0.03 -0.02 0.01 -0.04 0.02 -0.01 0.02 -0.01 12 1 0.07 0.11 0.25 -0.08 -0.12 -0.29 0.06 0.09 0.21 13 1 0.05 -0.46 -0.07 -0.06 0.61 0.09 0.04 -0.37 -0.05 14 6 0.01 0.03 0.02 0.01 0.04 0.02 0.01 0.02 0.01 15 1 -0.05 -0.46 0.07 -0.06 -0.61 0.09 -0.04 -0.37 0.05 16 1 -0.07 0.10 -0.25 -0.08 0.13 -0.29 -0.06 0.09 -0.21 ------------------- - 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 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 412.38568 467.74984 735.39454 X 0.99964 0.00004 0.02693 Y -0.00004 1.00000 0.00000 Z -0.02693 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21003 0.18517 0.11778 Rotational constants (GHZ): 4.37634 3.85835 2.45411 1 imaginary frequencies ignored. Zero-point vibrational energy 371825.2 (Joules/Mol) 88.86835 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.89 354.85 391.91 560.55 607.30 (Kelvin) 728.03 905.89 986.20 1049.56 1175.13 1260.86 1318.20 1328.32 1350.24 1416.27 1428.00 1505.53 1566.11 1583.55 1584.25 1684.29 1738.50 1824.39 1947.66 1972.36 2004.32 2007.96 2135.28 2216.58 2431.13 2475.34 4524.44 4530.95 4533.07 4566.95 4567.51 4580.27 4585.66 4598.17 4601.00 4601.98 Zero-point correction= 0.141621 (Hartree/Particle) Thermal correction to Energy= 0.147798 Thermal correction to Enthalpy= 0.148742 Thermal correction to Gibbs Free Energy= 0.112361 Sum of electronic and zero-point Energies= 0.253275 Sum of electronic and thermal Energies= 0.259452 Sum of electronic and thermal Enthalpies= 0.260397 Sum of electronic and thermal Free Energies= 0.224015 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.745 23.886 76.571 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.967 17.924 10.988 Vibration 1 0.617 1.906 2.707 Vibration 2 0.661 1.768 1.755 Vibration 3 0.675 1.724 1.581 Vibration 4 0.758 1.492 1.002 Vibration 5 0.784 1.422 0.885 Vibration 6 0.861 1.237 0.643 Q Log10(Q) Ln(Q) Total Bot 0.207879D-51 -51.682190 -119.002640 Total V=0 0.287534D+14 13.458689 30.989776 Vib (Bot) 0.527530D-64 -64.277753 -148.004995 Vib (Bot) 1 0.137793D+01 0.139226 0.320579 Vib (Bot) 2 0.792603D+00 -0.100944 -0.232432 Vib (Bot) 3 0.708627D+00 -0.149582 -0.344426 Vib (Bot) 4 0.460934D+00 -0.336361 -0.774500 Vib (Bot) 5 0.415325D+00 -0.381612 -0.878694 Vib (Bot) 6 0.323066D+00 -0.490709 -1.129898 Vib (V=0) 0.729670D+01 0.863126 1.987422 Vib (V=0) 1 0.196584D+01 0.293548 0.675918 Vib (V=0) 2 0.143713D+01 0.157497 0.362651 Vib (V=0) 3 0.136727D+01 0.135853 0.312814 Vib (V=0) 4 0.118004D+01 0.071898 0.165552 Vib (V=0) 5 0.115000D+01 0.060696 0.139758 Vib (V=0) 6 0.109529D+01 0.039530 0.091020 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134823D+06 5.129765 11.811721 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000323 0.000009783 -0.000001475 2 6 0.000001985 -0.000012785 0.000000571 3 6 -0.000007195 0.000002388 -0.000002071 4 6 0.000011695 -0.000010383 -0.000006268 5 1 -0.000001164 0.000001128 -0.000000359 6 1 -0.000000263 -0.000000054 0.000001373 7 1 0.000001953 0.000004205 0.000000389 8 1 0.000000010 0.000000453 0.000001887 9 1 -0.000002982 0.000001588 -0.000000330 10 1 -0.000001105 0.000002318 0.000005062 11 6 0.000002822 0.000006640 0.000003779 12 1 -0.000001225 -0.000001568 0.000000066 13 1 -0.000001947 0.000002678 -0.000002318 14 6 0.000002758 -0.000001655 0.000003055 15 1 -0.000001663 -0.000000889 -0.000003758 16 1 -0.000003355 -0.000003848 0.000000398 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012785 RMS 0.000004172 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 --- -0.35507 0.00161 0.00704 0.00977 0.01280 Eigenvalues --- 0.01392 0.02327 0.02439 0.02671 0.03142 Eigenvalues --- 0.03318 0.03541 0.03707 0.04010 0.05434 Eigenvalues --- 0.06451 0.06516 0.07123 0.08943 0.10271 Eigenvalues --- 0.11182 0.12472 0.13680 0.15350 0.15545 Eigenvalues --- 0.16691 0.19390 0.25937 0.29739 0.34687 Eigenvalues --- 0.44190 0.57246 0.59244 0.72313 0.76315 Eigenvalues --- 0.84047 0.85905 0.88518 1.11396 1.18745 Eigenvalues --- 1.39590 1.41828 Eigenvalue 1 is -3.55D-01 should be greater than 0.000000 Eigenvector: X14 X11 X4 X3 Y4 1 0.43581 0.43576 -0.43218 -0.43217 0.17217 Y3 Z4 Z3 Z14 Z11 1 -0.17204 0.16958 0.16956 -0.12852 -0.12849 Angle between quadratic step and forces= 54.82 degrees. Linear search not attempted -- first point. TrRot= 0.000003 0.000000 -0.000002 -0.000001 0.000001 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.37161 0.00000 0.00000 -0.00002 -0.00001 -2.37162 Y1 1.32066 0.00001 0.00000 0.00002 0.00002 1.32068 Z1 -0.54167 0.00000 0.00000 -0.00001 -0.00002 -0.54169 X2 -2.37191 0.00000 0.00000 0.00000 0.00000 -2.37191 Y2 -1.32018 -0.00001 0.00000 0.00000 0.00000 -1.32017 Z2 -0.54168 0.00000 0.00000 0.00000 0.00000 -0.54169 X3 2.75135 -0.00001 0.00000 -0.00002 -0.00002 2.75133 Y3 -1.30694 0.00000 0.00000 -0.00002 -0.00002 -1.30696 Z3 -0.47636 0.00000 0.00000 0.00000 -0.00001 -0.47637 X4 2.75153 0.00001 0.00000 0.00008 0.00008 2.75162 Y4 1.30640 -0.00001 0.00000 -0.00004 -0.00004 1.30636 Z4 -0.47633 -0.00001 0.00000 -0.00004 -0.00004 -0.47638 X5 -3.48316 0.00000 0.00000 -0.00001 -0.00001 -3.48318 Y5 -2.31016 0.00000 0.00000 0.00000 0.00000 -2.31016 Z5 -1.99788 0.00000 0.00000 0.00002 0.00002 -1.99787 X6 -3.48264 0.00000 0.00000 -0.00005 -0.00004 -3.48268 Y6 2.31088 0.00000 0.00000 0.00002 0.00003 2.31091 Z6 -1.99789 0.00000 0.00000 0.00002 0.00002 -1.99788 X7 3.78066 0.00000 0.00000 0.00005 0.00005 3.78072 Y7 -2.34641 0.00000 0.00000 0.00007 0.00006 -2.34634 Z7 1.00103 0.00000 0.00000 0.00001 0.00001 1.00104 X8 2.45779 0.00000 0.00000 -0.00002 -0.00002 2.45777 Y8 -2.34616 0.00000 0.00000 -0.00006 -0.00007 -2.34622 Z8 -2.25175 0.00000 0.00000 0.00003 0.00002 -2.25172 X9 3.78123 0.00000 0.00000 -0.00001 -0.00001 3.78122 Y9 2.34556 0.00000 0.00000 -0.00002 -0.00002 2.34553 Z9 1.00103 0.00000 0.00000 0.00001 0.00000 1.00103 X10 2.45827 0.00000 0.00000 0.00000 0.00000 2.45827 Y10 2.34563 0.00000 0.00000 0.00006 0.00005 2.34568 Z10 -2.25177 0.00001 0.00000 0.00004 0.00004 -2.25173 X11 -0.72545 0.00000 0.00000 0.00003 0.00003 -0.72542 Y11 -2.67254 0.00001 0.00000 0.00006 0.00006 -2.67248 Z11 0.96807 0.00000 0.00000 0.00001 0.00001 0.96808 X12 -0.16910 0.00000 0.00000 -0.00002 -0.00002 -0.16912 Y12 -1.97916 0.00000 0.00000 0.00001 0.00001 -1.97915 Z12 2.84869 0.00000 0.00000 0.00004 0.00004 2.84873 X13 -0.51498 0.00000 0.00000 0.00002 0.00002 -0.51496 Y13 -4.72093 0.00000 0.00000 0.00007 0.00007 -4.72087 Z13 0.69968 0.00000 0.00000 -0.00004 -0.00005 0.69963 X14 -0.72483 0.00000 0.00000 -0.00002 -0.00001 -0.72484 Y14 2.67266 0.00000 0.00000 -0.00002 -0.00002 2.67264 Z14 0.96806 0.00000 0.00000 0.00001 0.00001 0.96807 X15 -0.51395 0.00000 0.00000 0.00001 0.00002 -0.51394 Y15 4.72101 0.00000 0.00000 -0.00003 -0.00003 4.72098 Z15 0.69964 0.00000 0.00000 -0.00003 -0.00003 0.69962 X16 -0.16864 0.00000 0.00000 -0.00006 -0.00006 -0.16870 Y16 1.97930 0.00000 0.00000 -0.00011 -0.00011 1.97920 Z16 2.84873 0.00000 0.00000 -0.00001 -0.00001 2.84872 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000106 0.001800 YES RMS Displacement 0.000037 0.001200 YES Predicted change in Energy=-2.214872D-09 Optimization completed. -- Stationary point found. 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MEN ARE MORTAL; BUT IDEAS ARE IMMORTAL. -- WALTER LIPPMANN Job cpu time: 0 days 0 hours 0 minutes 41.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 05 11:51:37 2013.