Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5368. 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 21-Nov-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise1\product_p m6_opt_mandisp1pt0_freq.chk Default route: MaxDisk=10GB ---------------------------------------------------- # freq pm6 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=2,16=1,25=1,41=3900000,71=2,75=-5,140=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 0.66713 1.30701 0.04394 C -0.66695 1.30709 -0.04399 H 1.23708 2.23347 0.08531 H -1.23677 2.23362 -0.08553 C 1.49051 0.05415 0.11447 H 2.39468 0.15799 -0.51722 H 1.85804 -0.07014 1.15499 C 0.70089 -1.19381 -0.31213 H 1.24932 -2.1077 -0.02153 H 0.6162 -1.21904 -1.41566 C -0.70103 -1.19377 0.31204 H -0.61634 -1.21921 1.41556 H -1.24957 -2.10755 0.02129 C -1.49052 0.05435 -0.11433 H -2.39451 0.15833 0.51761 H -1.85836 -0.06986 -1.15475 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 0.667131 1.307011 0.043941 2 6 0 -0.666951 1.307089 -0.043994 3 1 0 1.237075 2.233466 0.085307 4 1 0 -1.236770 2.233616 -0.085527 5 6 0 1.490510 0.054153 0.114468 6 1 0 2.394683 0.157994 -0.517222 7 1 0 1.858044 -0.070135 1.154987 8 6 0 0.700891 -1.193810 -0.312129 9 1 0 1.249321 -2.107699 -0.021532 10 1 0 0.616203 -1.219044 -1.415661 11 6 0 -0.701026 -1.193774 0.312036 12 1 0 -0.616335 -1.219213 1.415563 13 1 0 -1.249565 -2.107549 0.021285 14 6 0 -1.490520 0.054346 -0.114332 15 1 0 -2.394507 0.158326 0.517610 16 1 0 -1.858358 -0.069855 -1.154752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336977 0.000000 3 H 1.088516 2.121369 0.000000 4 H 2.121367 1.088518 2.479737 0.000000 5 C 1.500860 2.499919 2.194193 3.496872 0.000000 6 H 2.149321 3.304235 2.451669 4.204999 1.107856 7 H 2.132892 3.116071 2.614650 4.052656 1.110499 8 C 2.526268 2.863107 3.491657 3.943745 1.537171 9 H 3.464603 3.915786 4.342497 5.003175 2.179512 10 H 2.917873 3.147904 3.815523 4.138070 2.174106 11 C 2.863155 2.526308 3.943807 3.491716 2.529661 12 H 3.148085 2.918059 4.138321 3.815788 2.784440 13 H 3.915796 3.464600 5.003188 4.342498 3.491368 14 C 2.499936 1.500859 3.496883 2.194182 2.989798 15 H 3.304159 2.149303 4.204935 2.451725 3.907267 16 H 3.116203 2.132887 4.052745 2.614497 3.583464 6 7 8 9 10 6 H 0.000000 7 H 1.770962 0.000000 8 C 2.176779 2.180385 0.000000 9 H 2.586683 2.430310 1.104724 0.000000 10 H 2.422069 3.077400 1.107064 1.770351 0.000000 11 C 3.478270 2.919241 1.534586 2.179537 2.172710 12 H 3.833874 2.740590 2.172706 2.517007 3.087876 13 H 4.324722 3.885044 2.179533 2.499253 2.517011 14 C 3.907412 3.583231 2.529684 3.491386 2.784468 15 H 4.899716 4.306116 3.478251 4.324700 3.833935 16 H 4.306590 4.375676 2.919425 3.885185 2.740832 11 12 13 14 15 11 C 0.000000 12 H 1.107064 0.000000 13 H 1.104724 1.770348 0.000000 14 C 1.537171 2.174105 2.179505 0.000000 15 H 2.176767 2.421947 2.586778 1.107861 0.000000 16 H 2.180385 3.077363 2.430203 1.110497 1.770965 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 0.667134 1.307010 0.043941 2 6 0 -0.666948 1.307090 -0.043994 3 1 0 1.237080 2.233463 0.085307 4 1 0 -1.236765 2.233619 -0.085527 5 6 0 1.490510 0.054150 0.114468 6 1 0 2.394683 0.157989 -0.517222 7 1 0 1.858044 -0.070139 1.154987 8 6 0 0.700888 -1.193811 -0.312129 9 1 0 1.249316 -2.107702 -0.021532 10 1 0 0.616200 -1.219045 -1.415661 11 6 0 -0.701029 -1.193772 0.312036 12 1 0 -0.616338 -1.219212 1.415563 13 1 0 -1.249570 -2.107546 0.021285 14 6 0 -1.490520 0.054349 -0.114332 15 1 0 -2.394507 0.158331 0.517610 16 1 0 -1.858358 -0.069851 -1.154752 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7111842 4.5413125 2.5447541 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 146.4414587892 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(RPM6) = -0.618508046227E-02 A.U. after 12 cycles NFock= 11 Conv=0.19D-08 -V/T= 0.9997 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=2.68D-01 Max=3.40D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.61D-02 Max=1.87D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=7.25D-03 Max=5.60D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.36D-04 Max=4.58D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.06D-04 Max=5.22D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.71D-05 Max=8.42D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.22D-06 Max=1.09D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 11 RMS=2.72D-07 Max=1.30D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=3.18D-08 Max=1.37D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.01D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 42.70 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 -- -1.07418 -0.94992 -0.94372 -0.78955 -0.76555 Alpha occ. eigenvalues -- -0.64368 -0.61394 -0.55265 -0.52877 -0.50813 Alpha occ. eigenvalues -- -0.48657 -0.47825 -0.47267 -0.41843 -0.41193 Alpha occ. eigenvalues -- -0.40129 -0.34560 Alpha virt. eigenvalues -- 0.05574 0.15170 0.15377 0.16945 0.17364 Alpha virt. eigenvalues -- 0.18256 0.20905 0.21340 0.21869 0.22411 Alpha virt. eigenvalues -- 0.22836 0.23395 0.23762 0.23942 0.24170 Alpha virt. eigenvalues -- 0.24413 0.24682 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.156645 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.156645 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.867972 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.867973 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.256190 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867469 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 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 0.860938 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.245269 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.877962 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.867552 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.245272 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867556 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 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 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 C 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 0.877961 0.000000 0.000000 0.000000 14 C 0.000000 4.256190 0.000000 0.000000 15 H 0.000000 0.000000 0.867465 0.000000 16 H 0.000000 0.000000 0.000000 0.860941 Mulliken charges: 1 1 C -0.156645 2 C -0.156645 3 H 0.132028 4 H 0.132027 5 C -0.256190 6 H 0.132531 7 H 0.139062 8 C -0.245269 9 H 0.122038 10 H 0.132448 11 C -0.245272 12 H 0.132444 13 H 0.122039 14 C -0.256190 15 H 0.132535 16 H 0.139059 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024617 2 C -0.024618 5 C 0.015403 8 C 0.009217 11 C 0.009211 14 C 0.015404 APT charges: 1 1 C -0.129126 2 C -0.129115 3 H 0.139661 4 H 0.139658 5 C -0.292125 6 H 0.134520 7 H 0.132872 8 C -0.217297 9 H 0.113940 10 H 0.117544 11 C -0.217299 12 H 0.117541 13 H 0.113940 14 C -0.292136 15 H 0.134522 16 H 0.132873 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.010535 2 C 0.010543 5 C -0.024733 8 C 0.014187 11 C 0.014182 14 C -0.024741 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.3717 Z= 0.0000 Tot= 0.3717 N-N= 1.464414587892D+02 E-N=-2.509579413759D+02 KE=-2.116769626159D+01 Exact polarizability: 59.567 -0.001 39.690 2.194 -0.001 28.853 Approx polarizability: 42.263 -0.001 26.400 1.783 -0.001 20.191 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.1796 -0.0681 -0.0243 0.7081 1.1573 2.5391 Low frequencies --- 119.4352 243.6517 343.3830 Diagonal vibrational polarizability: 3.6247808 1.9679142 6.5522642 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 -- 119.4352 243.6517 343.3830 Red. masses -- 1.7421 1.7373 1.8424 Frc consts -- 0.0146 0.0608 0.1280 IR Inten -- 0.8571 0.2429 0.0135 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.09 0.00 0.02 -0.06 -0.01 -0.02 0.18 2 6 -0.02 0.00 0.09 0.00 0.02 0.06 0.01 -0.02 -0.18 3 1 -0.03 0.00 0.26 0.00 0.03 -0.13 -0.05 -0.01 0.43 4 1 -0.03 0.00 0.26 0.00 0.03 0.13 0.05 -0.01 -0.43 5 6 0.02 0.01 -0.14 0.01 0.04 -0.05 0.05 0.01 -0.04 6 1 -0.15 0.05 -0.38 -0.05 0.01 -0.16 -0.13 0.12 -0.29 7 1 0.30 0.02 -0.24 0.12 0.15 -0.08 0.35 -0.07 -0.16 8 6 -0.01 -0.04 0.06 0.06 -0.05 0.13 0.01 0.01 0.02 9 1 -0.01 0.00 0.19 0.04 0.03 0.44 -0.01 0.01 0.05 10 1 -0.02 -0.21 0.06 0.25 -0.32 0.12 0.01 -0.03 0.02 11 6 -0.01 0.04 0.06 -0.06 -0.05 -0.13 -0.01 0.01 -0.02 12 1 -0.02 0.21 0.06 -0.25 -0.32 -0.12 -0.01 -0.03 -0.02 13 1 -0.01 0.00 0.19 -0.04 0.03 -0.44 0.01 0.01 -0.05 14 6 0.02 -0.01 -0.14 -0.01 0.04 0.05 -0.05 0.01 0.04 15 1 -0.15 -0.05 -0.38 0.05 0.01 0.16 0.13 0.12 0.29 16 1 0.30 -0.02 -0.24 -0.12 0.15 0.08 -0.35 -0.07 0.16 4 5 6 A A A Frequencies -- 469.4638 480.1079 672.2112 Red. masses -- 2.7737 4.2416 1.7012 Frc consts -- 0.3602 0.5760 0.4529 IR Inten -- 7.2743 0.2505 43.4713 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.10 -0.01 0.01 -0.19 -0.08 0.09 0.12 0.00 2 6 0.11 -0.10 -0.01 -0.01 -0.19 0.08 0.09 -0.12 0.00 3 1 0.03 0.14 -0.05 -0.12 -0.09 -0.24 0.01 0.14 0.31 4 1 0.03 -0.14 -0.05 0.12 -0.09 0.24 0.01 -0.14 0.31 5 6 0.05 0.09 -0.01 0.27 0.00 0.04 -0.05 0.05 -0.04 6 1 -0.04 -0.04 -0.17 0.24 -0.02 0.01 0.11 -0.07 0.20 7 1 0.20 0.09 -0.08 0.32 0.07 0.03 -0.34 0.01 0.08 8 6 -0.14 0.16 0.06 0.04 0.17 0.05 -0.03 -0.01 -0.03 9 1 -0.05 0.13 -0.22 -0.13 0.04 -0.01 0.00 0.09 0.27 10 1 -0.31 0.38 0.05 0.07 0.29 0.04 0.10 -0.28 -0.01 11 6 -0.14 -0.16 0.06 -0.04 0.17 -0.05 -0.03 0.01 -0.03 12 1 -0.31 -0.38 0.05 -0.07 0.29 -0.04 0.10 0.28 -0.01 13 1 -0.05 -0.13 -0.22 0.13 0.04 0.01 0.00 -0.09 0.27 14 6 0.05 -0.09 -0.01 -0.27 0.00 -0.04 -0.05 -0.05 -0.04 15 1 -0.04 0.04 -0.17 -0.24 -0.02 -0.01 0.11 0.07 0.20 16 1 0.20 -0.09 -0.08 -0.32 0.07 -0.03 -0.34 -0.01 0.08 7 8 9 A A A Frequencies -- 764.0142 806.1877 918.5399 Red. masses -- 1.3111 1.3468 2.3139 Frc consts -- 0.4509 0.5157 1.1502 IR Inten -- 31.3105 6.5419 18.5107 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 -0.07 0.00 0.03 -0.02 -0.05 -0.12 0.01 2 6 -0.03 0.05 -0.07 0.00 0.03 0.02 -0.05 0.12 0.01 3 1 -0.05 -0.07 0.57 0.05 0.01 -0.24 -0.02 -0.12 -0.04 4 1 -0.05 0.07 0.57 -0.05 0.01 0.24 -0.02 0.12 -0.04 5 6 0.03 -0.02 -0.03 -0.04 -0.01 0.09 0.12 0.02 -0.01 6 1 0.13 -0.08 0.11 -0.25 -0.02 -0.27 0.23 0.03 0.17 7 1 -0.13 0.11 0.05 0.33 0.10 -0.06 -0.01 -0.07 0.03 8 6 0.01 0.01 0.05 -0.01 -0.04 0.05 -0.09 0.13 -0.04 9 1 0.03 -0.04 -0.17 0.01 -0.11 -0.25 -0.10 0.24 0.44 10 1 -0.15 0.16 0.04 -0.05 0.29 0.03 0.17 -0.21 -0.02 11 6 0.01 -0.01 0.05 0.01 -0.04 -0.06 -0.09 -0.13 -0.04 12 1 -0.15 -0.16 0.04 0.05 0.29 -0.03 0.17 0.21 -0.02 13 1 0.03 0.04 -0.17 -0.01 -0.11 0.25 -0.10 -0.24 0.44 14 6 0.03 0.02 -0.03 0.04 -0.01 -0.09 0.12 -0.02 -0.01 15 1 0.13 0.08 0.11 0.25 -0.03 0.27 0.23 -0.03 0.17 16 1 -0.13 -0.11 0.05 -0.33 0.10 0.06 -0.01 0.07 0.03 10 11 12 A A A Frequencies -- 929.1973 942.4728 960.7417 Red. masses -- 1.6654 1.5033 1.9407 Frc consts -- 0.8472 0.7868 1.0554 IR Inten -- 5.9380 4.4352 0.6147 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 -0.06 -0.02 -0.01 0.08 0.00 -0.05 -0.11 2 6 -0.01 0.05 0.06 -0.02 0.01 0.08 0.00 -0.05 0.11 3 1 -0.05 0.06 0.48 0.00 0.00 -0.34 0.01 -0.09 0.54 4 1 0.05 0.06 -0.48 0.00 0.00 -0.34 -0.01 -0.09 -0.54 5 6 0.08 0.03 -0.03 0.03 0.00 -0.11 -0.09 -0.04 0.01 6 1 0.15 -0.03 0.09 0.22 0.03 0.22 -0.15 -0.23 -0.14 7 1 -0.05 0.20 0.04 -0.32 -0.10 0.03 0.02 0.12 -0.01 8 6 0.07 -0.10 0.03 0.02 -0.01 0.05 -0.07 0.10 0.05 9 1 0.11 -0.14 -0.29 0.13 0.01 -0.14 -0.15 0.05 0.12 10 1 -0.05 0.20 0.02 -0.34 -0.02 0.06 0.02 0.07 0.02 11 6 -0.07 -0.10 -0.03 0.02 0.01 0.05 0.07 0.10 -0.05 12 1 0.05 0.20 -0.02 -0.34 0.02 0.06 -0.02 0.07 -0.02 13 1 -0.11 -0.14 0.29 0.13 -0.01 -0.14 0.15 0.05 -0.12 14 6 -0.08 0.03 0.03 0.03 0.00 -0.11 0.09 -0.04 -0.01 15 1 -0.15 -0.03 -0.09 0.22 -0.03 0.22 0.15 -0.23 0.14 16 1 0.05 0.20 -0.04 -0.32 0.10 0.03 -0.02 0.12 0.01 13 14 15 A A A Frequencies -- 995.0265 1027.8976 1071.6992 Red. masses -- 1.9163 2.1213 2.0041 Frc consts -- 1.1178 1.3206 1.3562 IR Inten -- 15.7928 9.1588 0.9063 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.08 0.00 0.04 0.15 0.03 0.02 0.05 -0.11 2 6 -0.05 -0.08 0.00 -0.04 0.15 -0.03 -0.02 0.05 0.11 3 1 -0.32 0.23 -0.03 0.24 0.01 -0.03 0.01 0.04 0.21 4 1 -0.32 -0.23 -0.03 -0.24 0.01 0.03 -0.01 0.04 -0.21 5 6 0.14 0.02 0.02 0.10 -0.10 -0.01 0.05 -0.01 0.11 6 1 0.15 0.01 0.09 0.13 -0.42 0.02 -0.09 0.30 -0.07 7 1 0.04 0.03 0.03 0.05 -0.17 -0.01 0.29 -0.33 -0.06 8 6 -0.05 -0.10 -0.02 -0.06 0.02 0.03 0.02 -0.02 -0.12 9 1 -0.41 -0.30 -0.05 -0.36 -0.17 0.09 0.01 0.04 0.13 10 1 0.04 0.05 -0.02 0.03 -0.02 0.01 0.08 -0.28 -0.08 11 6 -0.05 0.10 -0.02 0.06 0.02 -0.03 -0.02 -0.02 0.12 12 1 0.04 -0.05 -0.02 -0.03 -0.02 -0.01 -0.08 -0.28 0.08 13 1 -0.41 0.30 -0.05 0.35 -0.17 -0.09 -0.01 0.04 -0.13 14 6 0.14 -0.02 0.02 -0.10 -0.10 0.01 -0.05 -0.01 -0.11 15 1 0.15 -0.01 0.09 -0.13 -0.42 -0.02 0.09 0.30 0.07 16 1 0.04 -0.03 0.03 -0.05 -0.17 0.01 -0.29 -0.33 0.06 16 17 18 A A A Frequencies -- 1108.9097 1122.2523 1156.1449 Red. masses -- 1.1195 1.2309 1.1448 Frc consts -- 0.8111 0.9134 0.9015 IR Inten -- 4.2320 1.7856 0.9653 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.05 -0.01 0.00 -0.01 -0.03 0.03 0.01 2 6 0.00 -0.02 -0.05 0.01 0.00 0.01 -0.03 -0.03 0.01 3 1 -0.09 0.06 0.11 0.14 -0.10 0.01 -0.23 0.14 -0.02 4 1 -0.09 -0.06 0.11 -0.14 -0.10 -0.01 -0.23 -0.14 -0.02 5 6 0.02 -0.01 0.04 -0.04 -0.03 -0.05 0.03 -0.05 0.03 6 1 -0.03 0.35 0.02 -0.02 0.37 0.04 0.01 -0.48 -0.07 7 1 0.08 -0.46 -0.05 -0.09 -0.17 -0.04 0.10 0.05 0.01 8 6 -0.01 -0.01 0.00 0.07 0.02 0.02 0.00 0.01 -0.03 9 1 0.13 0.07 -0.01 -0.32 -0.22 -0.03 0.28 0.16 -0.02 10 1 -0.26 -0.18 0.02 0.27 0.24 -0.01 -0.17 -0.19 -0.01 11 6 -0.01 0.01 0.00 -0.07 0.02 -0.02 0.00 -0.01 -0.03 12 1 -0.26 0.18 0.02 -0.27 0.24 0.01 -0.17 0.19 -0.01 13 1 0.13 -0.07 -0.01 0.32 -0.22 0.03 0.28 -0.16 -0.02 14 6 0.02 0.01 0.04 0.04 -0.03 0.05 0.03 0.05 0.03 15 1 -0.03 -0.35 0.02 0.02 0.37 -0.04 0.01 0.48 -0.07 16 1 0.08 0.46 -0.05 0.09 -0.17 0.04 0.10 -0.05 0.01 19 20 21 A A A Frequencies -- 1168.7580 1184.5181 1193.3031 Red. masses -- 1.2397 1.4378 1.3888 Frc consts -- 0.9978 1.1886 1.1652 IR Inten -- 0.1103 1.4597 0.1890 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.01 0.00 0.00 -0.02 0.02 -0.04 0.01 2 6 -0.01 0.02 0.01 0.00 0.00 0.02 0.02 0.04 0.01 3 1 0.34 -0.20 0.03 -0.32 0.20 0.00 0.17 -0.11 0.01 4 1 -0.34 -0.20 -0.03 0.32 0.20 0.00 0.17 0.11 0.01 5 6 -0.01 -0.05 -0.02 0.01 0.03 -0.01 0.02 0.07 0.05 6 1 0.03 0.01 0.04 0.01 0.16 0.04 -0.03 0.17 -0.01 7 1 0.02 -0.26 -0.04 -0.07 -0.49 -0.04 0.04 0.46 0.08 8 6 0.05 0.04 0.05 -0.08 -0.01 0.11 -0.03 -0.06 -0.06 9 1 0.42 0.23 -0.07 -0.03 -0.04 -0.04 0.07 0.02 -0.04 10 1 -0.15 0.04 0.06 -0.22 0.04 0.09 -0.36 -0.25 -0.02 11 6 -0.05 0.04 -0.05 0.08 -0.01 -0.11 -0.03 0.06 -0.06 12 1 0.15 0.04 -0.06 0.22 0.04 -0.09 -0.36 0.25 -0.02 13 1 -0.42 0.23 0.07 0.03 -0.04 0.04 0.07 -0.02 -0.04 14 6 0.01 -0.05 0.02 -0.01 0.03 0.01 0.02 -0.07 0.05 15 1 -0.03 0.01 -0.04 -0.01 0.16 -0.04 -0.03 -0.17 -0.01 16 1 -0.02 -0.26 0.04 0.07 -0.49 0.04 0.04 -0.46 0.08 22 23 24 A A A Frequencies -- 1226.0258 1268.1825 1269.7461 Red. masses -- 1.0651 1.0977 1.1221 Frc consts -- 0.9433 1.0401 1.0659 IR Inten -- 0.9930 58.6917 0.0086 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 3 1 0.23 -0.15 0.01 -0.03 0.01 0.00 -0.06 0.03 0.00 4 1 -0.23 -0.15 -0.01 -0.03 -0.01 0.00 0.06 0.03 0.00 5 6 0.02 0.00 0.01 0.06 -0.01 0.02 -0.07 0.00 -0.02 6 1 -0.01 0.31 0.03 -0.26 0.04 -0.41 0.25 -0.04 0.41 7 1 -0.03 0.23 0.06 -0.46 -0.03 0.18 0.45 0.04 -0.18 8 6 -0.03 0.00 0.03 0.00 0.00 0.00 0.01 0.00 0.00 9 1 -0.18 -0.10 0.02 0.01 0.03 0.08 -0.07 -0.03 0.07 10 1 -0.43 -0.20 0.06 -0.01 0.06 0.00 -0.11 0.03 0.00 11 6 0.03 0.00 -0.03 0.00 0.00 0.00 -0.01 0.00 0.00 12 1 0.43 -0.20 -0.06 -0.01 -0.06 0.00 0.11 0.03 0.00 13 1 0.18 -0.10 -0.02 0.01 -0.03 0.08 0.07 -0.03 -0.07 14 6 -0.02 0.00 -0.01 0.06 0.01 0.02 0.07 0.00 0.02 15 1 0.01 0.31 -0.03 -0.26 -0.04 -0.41 -0.25 -0.04 -0.41 16 1 0.03 0.23 -0.06 -0.46 0.03 0.18 -0.45 0.04 0.18 25 26 27 A A A Frequencies -- 1283.5491 1289.0090 1293.2580 Red. masses -- 2.0724 1.1010 1.2397 Frc consts -- 2.0116 1.0779 1.2216 IR Inten -- 0.0448 19.3906 8.7585 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.00 0.01 0.00 -0.01 0.02 0.00 2 6 0.00 -0.03 0.00 0.00 0.01 0.00 -0.01 -0.02 0.00 3 1 0.38 -0.26 0.03 -0.02 0.02 0.00 0.01 0.00 0.00 4 1 -0.38 -0.26 -0.03 0.02 0.02 0.00 0.01 0.00 0.00 5 6 0.03 0.10 0.00 0.01 -0.01 0.00 0.01 -0.04 0.00 6 1 0.10 0.09 0.12 -0.04 -0.02 -0.07 -0.03 0.10 -0.04 7 1 0.07 -0.04 -0.04 -0.07 -0.02 0.02 -0.06 0.10 0.04 8 6 -0.17 -0.08 0.00 0.03 -0.04 -0.04 0.00 0.08 0.03 9 1 0.09 0.10 0.11 -0.04 0.10 0.48 -0.11 -0.15 -0.41 10 1 0.33 0.25 -0.05 -0.27 0.41 -0.01 0.17 -0.48 0.02 11 6 0.17 -0.08 0.00 -0.03 -0.04 0.04 0.00 -0.08 0.03 12 1 -0.33 0.25 0.05 0.27 0.41 0.01 0.17 0.48 0.02 13 1 -0.09 0.10 -0.11 0.04 0.10 -0.48 -0.11 0.15 -0.41 14 6 -0.03 0.10 0.00 -0.01 -0.01 0.00 0.01 0.04 0.00 15 1 -0.10 0.09 -0.12 0.04 -0.02 0.07 -0.03 -0.10 -0.04 16 1 -0.07 -0.04 0.04 0.07 -0.02 -0.02 -0.06 -0.10 0.04 28 29 30 A A A Frequencies -- 1308.1624 1323.8307 1344.8269 Red. masses -- 1.8238 1.2996 1.7429 Frc consts -- 1.8389 1.3420 1.8572 IR Inten -- 11.6386 4.0132 25.1636 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.00 -0.05 0.04 -0.01 0.00 -0.05 0.00 2 6 -0.01 -0.06 0.00 -0.05 -0.04 -0.01 0.00 -0.05 0.00 3 1 -0.05 0.06 -0.01 0.35 -0.22 0.03 0.21 -0.17 0.02 4 1 -0.05 -0.06 -0.01 0.35 0.22 0.03 -0.21 -0.17 -0.02 5 6 -0.02 -0.14 -0.01 0.01 0.07 0.02 -0.02 0.15 0.02 6 1 -0.01 0.21 0.05 -0.01 -0.32 -0.06 -0.03 -0.39 -0.09 7 1 0.05 0.26 0.02 0.00 -0.24 -0.03 -0.02 -0.31 -0.03 8 6 0.08 0.08 -0.03 0.05 0.03 -0.01 0.08 -0.01 -0.01 9 1 -0.28 -0.04 0.35 -0.27 -0.15 0.04 -0.24 -0.19 -0.06 10 1 -0.37 0.07 0.00 -0.21 -0.11 0.01 -0.16 -0.12 0.02 11 6 0.08 -0.08 -0.03 0.05 -0.03 -0.01 -0.08 -0.01 0.01 12 1 -0.37 -0.07 0.00 -0.21 0.11 0.01 0.16 -0.12 -0.02 13 1 -0.28 0.04 0.35 -0.27 0.15 0.04 0.24 -0.19 0.06 14 6 -0.02 0.14 -0.01 0.01 -0.07 0.02 0.02 0.15 -0.02 15 1 -0.01 -0.21 0.05 -0.01 0.32 -0.06 0.03 -0.39 0.09 16 1 0.05 -0.26 0.02 0.00 0.24 -0.03 0.02 -0.31 0.03 31 32 33 A A A Frequencies -- 1354.3308 1801.0358 2663.6756 Red. masses -- 2.0037 9.2579 1.0776 Frc consts -- 2.1654 17.6932 4.5048 IR Inten -- 1.0904 0.6449 1.3063 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.14 0.01 0.60 -0.07 0.04 0.00 0.00 0.00 2 6 0.09 0.14 0.01 -0.60 -0.07 -0.04 0.00 0.00 0.00 3 1 -0.45 0.24 -0.03 0.10 0.23 0.00 0.01 0.01 0.00 4 1 -0.45 -0.24 -0.03 -0.10 0.23 0.00 -0.01 0.01 0.00 5 6 -0.07 0.09 0.00 -0.06 0.03 0.00 0.01 0.01 -0.04 6 1 -0.05 -0.13 -0.05 -0.02 0.19 -0.06 -0.29 -0.03 0.18 7 1 -0.03 -0.07 -0.01 -0.04 0.11 0.07 0.15 -0.05 0.38 8 6 0.06 0.04 0.00 0.00 0.00 0.00 0.01 -0.02 0.03 9 1 -0.31 -0.18 0.00 -0.03 -0.02 -0.01 -0.14 0.23 -0.06 10 1 -0.18 -0.11 0.01 -0.01 0.00 0.00 -0.02 -0.02 -0.36 11 6 0.06 -0.04 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.03 12 1 -0.18 0.11 0.01 0.01 0.00 0.00 0.02 -0.02 0.37 13 1 -0.31 0.18 0.00 0.03 -0.02 0.01 0.14 0.23 0.06 14 6 -0.07 -0.09 0.00 0.06 0.03 0.00 -0.01 0.01 0.04 15 1 -0.05 0.13 -0.05 0.02 0.19 0.06 0.29 -0.03 -0.18 16 1 -0.03 0.07 -0.01 0.04 0.11 -0.07 -0.15 -0.05 -0.38 34 35 36 A A A Frequencies -- 2665.5985 2678.0217 2686.5643 Red. masses -- 1.0803 1.0863 1.0897 Frc consts -- 4.5224 4.5901 4.6341 IR Inten -- 26.4860 10.3563 77.7960 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 1 -0.01 -0.02 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 4 1 -0.01 0.02 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 5 6 -0.01 -0.01 0.05 0.01 0.01 -0.04 -0.01 -0.01 0.02 6 1 0.35 0.03 -0.22 -0.28 -0.03 0.17 0.21 0.02 -0.13 7 1 -0.18 0.06 -0.44 0.12 -0.04 0.29 -0.08 0.02 -0.17 8 6 -0.01 0.01 -0.02 -0.01 0.02 -0.04 0.02 -0.03 0.04 9 1 0.10 -0.17 0.04 0.18 -0.30 0.08 -0.25 0.42 -0.11 10 1 0.01 0.01 0.23 0.02 0.03 0.39 -0.02 -0.03 -0.39 11 6 -0.01 -0.01 -0.02 0.01 0.02 0.04 0.02 0.03 0.04 12 1 0.01 -0.01 0.23 -0.02 0.03 -0.39 -0.02 0.03 -0.39 13 1 0.10 0.17 0.04 -0.18 -0.30 -0.08 -0.25 -0.42 -0.11 14 6 -0.01 0.01 0.05 -0.01 0.01 0.04 -0.01 0.01 0.02 15 1 0.35 -0.03 -0.21 0.28 -0.03 -0.17 0.21 -0.02 -0.13 16 1 -0.18 -0.06 -0.44 -0.12 -0.04 -0.29 -0.08 -0.02 -0.17 37 38 39 A A A Frequencies -- 2738.6547 2740.0921 2743.7318 Red. masses -- 1.0475 1.0490 1.0447 Frc consts -- 4.6287 4.6406 4.6336 IR Inten -- 57.4835 2.5156 25.3570 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 1 -0.04 -0.06 0.00 0.06 0.09 0.00 -0.01 -0.02 0.00 4 1 -0.04 0.06 0.00 -0.06 0.09 0.00 0.01 -0.02 0.00 5 6 -0.04 0.00 -0.01 0.04 0.00 0.01 0.00 0.00 0.00 6 1 0.41 0.05 -0.30 -0.41 -0.05 0.30 0.00 0.00 0.00 7 1 0.15 -0.06 0.44 -0.15 0.06 -0.45 -0.01 0.00 -0.04 8 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.03 0.02 9 1 0.05 -0.09 0.03 -0.02 0.04 -0.01 0.27 -0.44 0.15 10 1 0.00 0.00 -0.04 0.00 0.00 -0.01 -0.04 0.00 -0.46 11 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.03 -0.02 12 1 0.00 0.00 -0.04 0.00 0.00 0.01 0.04 0.00 0.46 13 1 0.05 0.09 0.03 0.02 0.04 0.01 -0.27 -0.44 -0.15 14 6 -0.04 0.00 -0.01 -0.04 0.00 -0.01 0.00 0.00 0.00 15 1 0.41 -0.05 -0.30 0.41 -0.05 -0.30 0.00 0.00 0.00 16 1 0.15 0.06 0.44 0.15 0.06 0.44 0.01 0.00 0.04 40 41 42 A A A Frequencies -- 2745.7614 2747.7316 2759.5230 Red. masses -- 1.0665 1.0550 1.0771 Frc consts -- 4.7373 4.6928 4.8325 IR Inten -- 83.8045 25.3224 48.8911 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 0.00 -0.01 -0.01 0.00 -0.03 -0.05 0.00 2 6 -0.03 0.04 0.00 -0.01 0.01 0.00 0.03 -0.05 0.00 3 1 0.36 0.57 0.03 0.10 0.17 0.01 0.37 0.59 0.03 4 1 0.36 -0.57 0.03 0.10 -0.17 0.01 -0.37 0.59 -0.03 5 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.00 0.00 6 1 0.04 0.00 -0.03 0.05 0.00 -0.04 0.08 0.01 -0.05 7 1 0.00 0.00 0.00 0.04 -0.01 0.10 0.02 -0.01 0.06 8 6 -0.01 0.01 0.01 0.02 -0.02 -0.03 0.00 0.00 0.00 9 1 0.07 -0.11 0.04 -0.21 0.35 -0.12 0.01 -0.02 0.01 10 1 -0.01 0.00 -0.16 0.04 0.01 0.51 0.00 0.00 -0.02 11 6 -0.01 -0.01 0.01 0.02 0.02 -0.03 0.00 0.00 0.00 12 1 -0.01 0.00 -0.15 0.04 -0.01 0.51 0.00 0.00 0.02 13 1 0.07 0.11 0.04 -0.21 -0.35 -0.12 -0.01 -0.02 -0.01 14 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.00 0.00 15 1 0.04 0.00 -0.03 0.05 0.00 -0.04 -0.08 0.01 0.05 16 1 0.00 0.00 0.00 0.04 0.01 0.10 -0.02 -0.01 -0.06 ------------------- - 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 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 6 and mass 12.00000 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 -- 383.07591 397.40520 709.20063 X 1.00000 -0.00004 0.00247 Y 0.00004 1.00000 0.00000 Z -0.00247 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22610 0.21795 0.12213 Rotational constants (GHZ): 4.71118 4.54131 2.54475 Zero-point vibrational energy 356542.4 (Joules/Mol) 85.21567 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 171.84 350.56 494.05 675.45 690.77 (Kelvin) 967.16 1099.24 1159.92 1321.57 1336.91 1356.01 1382.29 1431.62 1478.91 1541.93 1595.47 1614.67 1663.43 1681.58 1704.26 1716.89 1763.98 1824.63 1826.88 1846.74 1854.59 1860.71 1882.15 1904.69 1934.90 1948.58 2591.29 3832.43 3835.20 3853.07 3865.36 3940.31 3942.38 3947.61 3950.53 3953.37 3970.33 Zero-point correction= 0.135800 (Hartree/Particle) Thermal correction to Energy= 0.141495 Thermal correction to Enthalpy= 0.142440 Thermal correction to Gibbs Free Energy= 0.106834 Sum of electronic and zero-point Energies= 0.129615 Sum of electronic and thermal Energies= 0.135310 Sum of electronic and thermal Enthalpies= 0.136254 Sum of electronic and thermal Free Energies= 0.100649 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.790 21.905 74.939 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.182 Vibrational 87.012 15.943 9.628 Vibration 1 0.609 1.933 3.109 Vibration 2 0.659 1.773 1.776 Vibration 3 0.722 1.589 1.196 Vibration 4 0.827 1.318 0.739 Vibration 5 0.836 1.294 0.710 Q Log10(Q) Ln(Q) Total Bot 0.724491D-49 -49.139967 -113.148956 Total V=0 0.210609D+14 13.323477 30.678440 Vib (Bot) 0.210739D-61 -61.676255 -142.014825 Vib (Bot) 1 0.171126D+01 0.233315 0.537227 Vib (Bot) 2 0.803411D+00 -0.095062 -0.218888 Vib (Bot) 3 0.539592D+00 -0.267935 -0.616942 Vib (Bot) 4 0.359454D+00 -0.444357 -1.023170 Vib (Bot) 5 0.348320D+00 -0.458022 -1.054634 Vib (V=0) 0.612618D+01 0.787190 1.812571 Vib (V=0) 1 0.228281D+01 0.358469 0.825405 Vib (V=0) 2 0.144629D+01 0.160256 0.369003 Vib (V=0) 3 0.123564D+01 0.091890 0.211585 Vib (V=0) 4 0.111580D+01 0.047585 0.109570 Vib (V=0) 5 0.110937D+01 0.045075 0.103789 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.117622D+06 5.070490 11.675235 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010737 -0.000006921 -0.000006387 2 6 0.000010930 -0.000005745 0.000005346 3 1 -0.000003983 -0.000005659 0.000002120 4 1 0.000004095 -0.000005770 -0.000000957 5 6 -0.000015434 0.000000705 0.000011960 6 1 0.000002747 0.000002197 -0.000005223 7 1 -0.000001145 -0.000000631 -0.000006784 8 6 0.000011218 0.000011415 -0.000020229 9 1 0.000004284 -0.000000214 0.000004815 10 1 0.000003750 -0.000001201 0.000003550 11 6 -0.000010536 0.000010893 0.000020581 12 1 -0.000003547 -0.000001117 -0.000003402 13 1 -0.000004481 -0.000000575 -0.000004644 14 6 0.000014128 0.000001404 -0.000010682 15 1 -0.000002894 0.000002168 0.000003870 16 1 0.000001606 -0.000000949 0.000006066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020581 RMS 0.000007634 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 --- 0.00094 0.00373 0.00830 0.01728 0.02698 Eigenvalues --- 0.03141 0.04221 0.04287 0.04821 0.05167 Eigenvalues --- 0.05198 0.05328 0.05579 0.05662 0.05788 Eigenvalues --- 0.06723 0.07451 0.08002 0.08561 0.11345 Eigenvalues --- 0.11823 0.14119 0.15017 0.16466 0.20931 Eigenvalues --- 0.22115 0.23322 0.35056 0.35578 0.47231 Eigenvalues --- 0.48330 0.53051 0.53850 0.58086 0.62806 Eigenvalues --- 0.64045 0.66456 0.66723 0.69354 0.72540 Eigenvalues --- 0.77006 1.50270 Angle between quadratic step and forces= 81.09 degrees. Linear search not attempted -- first point. TrRot= -0.000003 0.000003 0.000004 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.26069 -0.00001 0.00000 -0.00004 -0.00004 1.26066 Y1 2.46989 -0.00001 0.00000 -0.00001 -0.00001 2.46988 Z1 0.08304 -0.00001 0.00000 0.00010 0.00010 0.08314 X2 -1.26035 0.00001 0.00000 -0.00001 -0.00001 -1.26036 Y2 2.47004 -0.00001 0.00000 0.00000 0.00000 2.47004 Z2 -0.08314 0.00001 0.00000 0.00010 0.00010 -0.08303 X3 2.33773 0.00000 0.00000 -0.00007 -0.00007 2.33766 Y3 4.22064 -0.00001 0.00000 -0.00002 -0.00002 4.22062 Z3 0.16121 0.00000 0.00000 0.00036 0.00036 0.16157 X4 -2.33716 0.00000 0.00000 0.00001 0.00001 -2.33715 Y4 4.22092 -0.00001 0.00000 -0.00001 -0.00001 4.22092 Z4 -0.16162 0.00000 0.00000 0.00021 0.00021 -0.16141 X5 2.81666 -0.00002 0.00000 -0.00001 -0.00001 2.81665 Y5 0.10233 0.00000 0.00000 0.00004 0.00004 0.10237 Z5 0.21631 0.00001 0.00000 -0.00016 -0.00015 0.21616 X6 4.52530 0.00000 0.00000 -0.00024 -0.00025 4.52505 Y6 0.29857 0.00000 0.00000 0.00015 0.00015 0.29872 Z6 -0.97741 -0.00001 0.00000 -0.00055 -0.00055 -0.97795 X7 3.51119 0.00000 0.00000 0.00042 0.00042 3.51161 Y7 -0.13254 0.00000 0.00000 0.00004 0.00005 -0.13249 Z7 2.18261 -0.00001 0.00000 -0.00034 -0.00034 2.18227 X8 1.32449 0.00001 0.00000 0.00003 0.00003 1.32452 Y8 -2.25597 0.00001 0.00000 -0.00004 -0.00004 -2.25601 Z8 -0.58984 -0.00002 0.00000 0.00010 0.00010 -0.58974 X9 2.36087 0.00000 0.00000 0.00006 0.00005 2.36093 Y9 -3.98297 0.00000 0.00000 0.00008 0.00009 -3.98289 Z9 -0.04069 0.00000 0.00000 0.00054 0.00054 -0.04015 X10 1.16445 0.00000 0.00000 0.00019 0.00019 1.16464 Y10 -2.30366 0.00000 0.00000 -0.00044 -0.00043 -2.30409 Z10 -2.67521 0.00000 0.00000 0.00012 0.00013 -2.67508 X11 -1.32475 -0.00001 0.00000 -0.00007 -0.00007 -1.32482 Y11 -2.25591 0.00001 0.00000 0.00003 0.00004 -2.25587 Z11 0.58966 0.00002 0.00000 0.00001 0.00002 0.58968 X12 -1.16470 0.00000 0.00000 -0.00024 -0.00024 -1.16495 Y12 -2.30398 0.00000 0.00000 -0.00006 -0.00006 -2.30404 Z12 2.67503 0.00000 0.00000 -0.00001 0.00000 2.67502 X13 -2.36134 0.00000 0.00000 -0.00010 -0.00011 -2.36144 Y13 -3.98269 0.00000 0.00000 0.00009 0.00010 -3.98259 Z13 0.04022 0.00000 0.00000 -0.00020 -0.00019 0.04003 X14 -2.81667 0.00001 0.00000 0.00003 0.00002 -2.81665 Y14 0.10270 0.00000 0.00000 0.00003 0.00003 0.10273 Z14 -0.21606 -0.00001 0.00000 -0.00008 -0.00008 -0.21614 X15 -4.52496 0.00000 0.00000 -0.00006 -0.00006 -4.52503 Y15 0.29919 0.00000 0.00000 0.00005 0.00006 0.29925 Z15 0.97814 0.00000 0.00000 -0.00016 -0.00016 0.97798 X16 -3.51179 0.00000 0.00000 0.00014 0.00014 -3.51165 Y16 -0.13201 0.00000 0.00000 0.00003 0.00003 -0.13198 Z16 -2.18217 0.00001 0.00000 -0.00010 -0.00009 -2.18226 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000545 0.001800 YES RMS Displacement 0.000186 0.001200 YES Predicted change in Energy=-5.271493D-09 Optimization completed. -- Stationary point found. 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,-0.00000161,0.00000095,-0.00000607|||@ THOSE WHO TRY TO PASS CHEMISTRY OFF AS A NEW SCIENCE SHOW HOW LITTLE KNOWLEDGE THEY HAVE OF THE CHARACTER AND LITERATURE OF THE ANCIENTS. -- NICOLAS LEFEVRE "COURS DE CHYMIE" J.-N.LELOUP, PARIS, 1751 Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 21 18:46:19 2016.