Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7668. 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-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 1\TS 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 -2.56966 0.66563 0. C -3.45187 1.36845 0.79475 C -3.44556 -1.45206 0.79487 C -2.56645 -0.74546 0.00015 H -1.98473 1.18418 -0.75917 H -3.56782 2.43862 0.68589 H -3.5569 -2.52272 0.68616 H -1.979 -1.2615 -0.7588 H -3.76649 0.99782 1.76537 H -3.76244 -1.08256 1.76516 C -5.28333 -0.73634 0.03079 H -5.80947 -1.29399 0.7954 H -5.11814 -1.28788 -0.88687 C -5.28634 0.64542 0.03136 H -5.12403 1.19839 -0.88598 H -5.8151 1.19999 0.79642 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 -2.569659 0.665635 0.000000 2 6 0 -3.451871 1.368448 0.794750 3 6 0 -3.445556 -1.452059 0.794872 4 6 0 -2.566449 -0.745461 0.000145 5 1 0 -1.984727 1.184177 -0.759171 6 1 0 -3.567816 2.438625 0.685888 7 1 0 -3.556904 -2.522719 0.686159 8 1 0 -1.979002 -1.261499 -0.758798 9 1 0 -3.766493 0.997822 1.765368 10 1 0 -3.762439 -1.082559 1.765158 11 6 0 -5.283330 -0.736344 0.030790 12 1 0 -5.809467 -1.293985 0.795400 13 1 0 -5.118138 -1.287881 -0.886866 14 6 0 -5.286336 0.645422 0.031356 15 1 0 -5.124031 1.198394 -0.885981 16 1 0 -5.815097 1.199995 0.796424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379809 0.000000 3 C 2.425623 2.820514 0.000000 4 C 1.411100 2.425692 1.379747 0.000000 5 H 1.089666 2.145026 3.390990 2.153709 0.000000 6 H 2.147150 1.081930 3.894130 3.407548 2.483547 7 H 3.407502 3.894099 1.081910 2.147152 4.278060 8 H 2.153717 3.391088 2.144990 1.089671 2.445683 9 H 2.158537 1.085564 2.654577 2.755931 3.095596 10 H 2.755846 2.654351 1.085541 2.158541 3.830220 11 C 3.054587 2.892754 2.115061 2.717069 3.897848 12 H 3.868996 3.556235 2.369190 3.383855 4.815248 13 H 3.331291 3.558140 2.377547 2.755381 3.993199 14 C 2.716933 2.114426 2.893243 3.055047 3.437414 15 H 2.755651 2.376951 3.559136 3.332419 3.141896 16 H 3.384184 2.369223 3.556419 3.869441 4.134230 6 7 8 9 10 6 H 0.000000 7 H 4.961356 0.000000 8 H 4.278126 2.483617 0.000000 9 H 1.811260 3.688201 3.830283 0.000000 10 H 3.688013 1.811227 3.095645 2.080385 0.000000 11 C 3.667775 2.569278 3.437706 2.883901 2.332597 12 H 4.355384 2.568221 4.133890 3.219776 2.274963 13 H 4.331732 2.537062 3.141858 3.753096 2.985516 14 C 2.568521 3.668354 3.898609 2.332575 2.883444 15 H 2.535892 4.332920 3.994804 2.985430 3.753028 16 H 2.568403 4.355479 4.815942 2.275193 3.218991 11 12 13 14 15 11 C 0.000000 12 H 1.082780 0.000000 13 H 1.083316 1.818789 0.000000 14 C 1.381769 2.149123 2.146877 0.000000 15 H 2.146871 3.083637 2.486282 1.083341 0.000000 16 H 2.149042 2.493987 3.083625 1.082806 1.818808 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 1.258673 0.708153 -0.285110 2 6 0 0.376460 1.410965 0.509640 3 6 0 0.382779 -1.409542 0.509762 4 6 0 1.261885 -0.702943 -0.284965 5 1 0 1.843605 1.226696 -1.044281 6 1 0 0.260514 2.481142 0.400778 7 1 0 0.271432 -2.480202 0.401049 8 1 0 1.849332 -1.218980 -1.043908 9 1 0 0.061839 1.040339 1.480258 10 1 0 0.065895 -1.040042 1.480048 11 6 0 -1.454996 -0.693829 -0.254320 12 1 0 -1.981133 -1.251470 0.510290 13 1 0 -1.289804 -1.245365 -1.171976 14 6 0 -1.458004 0.687937 -0.253754 15 1 0 -1.295699 1.240910 -1.171091 16 1 0 -1.986765 1.242510 0.511314 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992177 3.8660856 2.4555903 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 144.0469029472 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=895192. 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) = 0.112860205849 A.U. after 16 cycles NFock= 15 Conv=0.21D-08 -V/T= 1.0054 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=3.53D-01 Max=3.92D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.29D-02 Max=2.20D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=4.89D-03 Max=3.27D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.42D-04 Max=8.91D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.69D-05 Max=1.10D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.46D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.59D-07 Max=1.99D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 20 RMS=5.10D-08 Max=6.48D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 1 RMS=1.38D-08 Max=1.58D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.48D-09 Max=1.33D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 54.49 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 -- -1.05766 -0.95267 -0.92621 -0.80597 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58826 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46227 -0.46105 -0.44023 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03066 0.09826 0.18495 0.19365 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21822 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24461 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153980 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.268378 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.268532 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153816 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862492 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865345 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 0.865330 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862501 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850799 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850782 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280334 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862546 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 0.856141 0.000000 0.000000 0.000000 14 C 0.000000 4.280337 0.000000 0.000000 15 H 0.000000 0.000000 0.856135 0.000000 16 H 0.000000 0.000000 0.000000 0.862551 Mulliken charges: 1 1 C -0.153980 2 C -0.268378 3 C -0.268532 4 C -0.153816 5 H 0.137508 6 H 0.134655 7 H 0.134670 8 H 0.137499 9 H 0.149201 10 H 0.149218 11 C -0.280334 12 H 0.137454 13 H 0.143859 14 C -0.280337 15 H 0.143865 16 H 0.137449 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016472 2 C 0.015477 3 C 0.015355 4 C -0.016317 11 C 0.000979 14 C 0.000977 APT charges: 1 1 C -0.194595 2 C -0.219600 3 C -0.219949 4 C -0.194125 5 H 0.154296 6 H 0.154942 7 H 0.154937 8 H 0.154259 9 H 0.122214 10 H 0.122243 11 C -0.303713 12 H 0.150705 13 H 0.135692 14 C -0.303818 15 H 0.135733 16 H 0.150703 Sum of APT charges = -0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.040299 2 C 0.057556 3 C 0.057231 4 C -0.039866 11 C -0.017316 14 C -0.017382 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5317 Y= -0.0008 Z= 0.1477 Tot= 0.5518 N-N= 1.440469029472D+02 E-N=-2.461437380005D+02 KE=-2.102705247020D+01 Exact polarizability: 62.761 -0.012 67.156 -6.717 -0.017 33.557 Approx polarizability: 52.478 -0.016 60.150 -7.645 -0.018 24.970 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 --- -948.5590 -3.1702 -1.2521 -0.1325 -0.0060 2.2992 Low frequencies --- 4.9564 145.0946 200.5403 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5143014 4.9014573 3.6315829 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 -- -948.5590 145.0946 200.5403 Red. masses -- 6.8313 2.0455 4.7250 Frc consts -- 3.6215 0.0254 0.1120 IR Inten -- 15.7342 0.5780 2.1964 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.11 0.04 -0.01 0.02 0.05 0.12 0.08 0.06 2 6 0.33 0.09 0.09 -0.07 -0.05 0.05 0.24 0.15 0.10 3 6 0.33 -0.09 0.09 0.07 -0.05 -0.05 -0.24 0.14 -0.10 4 6 -0.03 -0.11 0.04 0.01 0.02 -0.05 -0.12 0.08 -0.06 5 1 -0.10 -0.05 -0.13 0.00 0.08 0.10 0.22 0.04 0.12 6 1 0.10 0.06 0.07 -0.06 -0.04 0.14 0.26 0.14 0.10 7 1 0.10 -0.06 0.07 0.06 -0.04 -0.14 -0.26 0.14 -0.10 8 1 -0.10 0.05 -0.13 0.00 0.08 -0.10 -0.22 0.04 -0.12 9 1 -0.25 -0.07 -0.17 -0.10 -0.12 0.02 0.03 0.10 0.01 10 1 -0.25 0.07 -0.17 0.10 -0.12 -0.02 -0.03 0.10 -0.01 11 6 -0.31 0.14 -0.12 -0.07 0.04 0.16 0.02 -0.21 0.09 12 1 0.19 -0.05 0.08 -0.02 0.28 0.37 -0.09 -0.09 0.12 13 1 0.19 -0.05 0.08 -0.20 -0.21 0.29 -0.17 -0.30 0.09 14 6 -0.31 -0.14 -0.12 0.07 0.04 -0.16 -0.01 -0.21 -0.09 15 1 0.19 0.05 0.08 0.20 -0.21 -0.30 0.17 -0.30 -0.09 16 1 0.19 0.05 0.08 0.02 0.28 -0.37 0.09 -0.09 -0.12 4 5 6 A A A Frequencies -- 272.3331 355.0724 406.8764 Red. masses -- 2.6565 2.7483 2.0297 Frc consts -- 0.1161 0.2042 0.1980 IR Inten -- 0.4119 0.6349 1.2541 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.00 0.09 -0.13 0.00 0.04 0.11 -0.03 0.12 2 6 -0.03 0.07 -0.16 0.02 0.22 -0.01 -0.05 -0.01 -0.06 3 6 -0.03 -0.07 -0.16 0.02 -0.22 -0.01 0.05 -0.01 0.06 4 6 0.14 0.00 0.09 -0.13 0.00 0.04 -0.11 -0.03 -0.12 5 1 0.33 -0.04 0.21 -0.19 -0.11 -0.10 0.39 0.01 0.36 6 1 -0.03 0.06 -0.35 0.09 0.21 -0.26 0.06 0.00 -0.09 7 1 -0.03 -0.06 -0.35 0.09 -0.21 -0.26 -0.06 0.00 0.09 8 1 0.33 0.04 0.21 -0.19 0.10 -0.10 -0.39 0.01 -0.36 9 1 -0.13 0.22 -0.14 0.02 0.47 0.07 -0.29 0.02 -0.13 10 1 -0.12 -0.22 -0.14 0.02 -0.47 0.07 0.28 0.02 0.13 11 6 -0.10 0.00 0.07 0.11 0.00 0.00 0.11 0.03 0.02 12 1 -0.03 0.01 0.13 0.09 0.01 -0.01 0.17 -0.03 0.01 13 1 -0.20 0.00 0.06 0.09 0.01 -0.01 0.18 0.06 0.01 14 6 -0.10 0.00 0.07 0.11 0.00 0.00 -0.11 0.03 -0.02 15 1 -0.20 0.00 0.06 0.09 -0.01 -0.01 -0.18 0.06 -0.01 16 1 -0.03 -0.01 0.13 0.09 -0.01 -0.01 -0.17 -0.03 -0.01 7 8 9 A A A Frequencies -- 467.5027 592.4203 662.0003 Red. masses -- 3.6315 2.3565 1.0869 Frc consts -- 0.4676 0.4873 0.2806 IR Inten -- 3.5597 3.2312 5.9896 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.04 0.07 -0.12 -0.13 0.13 0.00 0.00 0.02 2 6 -0.09 0.02 -0.08 -0.03 0.09 0.07 -0.01 -0.01 0.01 3 6 0.09 0.02 0.08 0.03 0.09 -0.07 -0.01 0.01 0.01 4 6 -0.08 0.04 -0.07 0.12 -0.13 -0.13 0.00 0.00 0.02 5 1 0.25 0.07 0.22 -0.22 -0.05 0.08 -0.03 0.00 -0.01 6 1 -0.09 0.02 -0.17 0.14 0.08 -0.30 -0.02 -0.01 0.02 7 1 0.09 0.02 0.17 -0.14 0.08 0.30 -0.02 0.01 0.02 8 1 -0.25 0.07 -0.22 0.22 -0.04 -0.08 -0.03 0.00 -0.01 9 1 -0.01 0.13 0.00 -0.10 0.48 0.17 0.02 -0.02 0.02 10 1 0.01 0.13 0.00 0.10 0.48 -0.17 0.02 0.02 0.02 11 6 -0.27 -0.07 -0.11 -0.01 0.00 0.00 0.02 0.00 -0.05 12 1 -0.29 -0.06 -0.14 0.00 0.00 0.01 0.41 0.08 0.29 13 1 -0.29 -0.05 -0.11 -0.04 -0.01 0.00 -0.47 -0.08 -0.08 14 6 0.27 -0.07 0.11 0.01 0.00 0.00 0.02 0.00 -0.05 15 1 0.29 -0.05 0.11 0.04 -0.01 0.00 -0.47 0.07 -0.08 16 1 0.30 -0.06 0.14 0.00 0.00 -0.01 0.41 -0.07 0.29 10 11 12 A A A Frequencies -- 712.9470 796.7951 863.1597 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3480 0.4576 0.4527 IR Inten -- 23.7827 0.0024 9.0555 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 0.03 0.07 0.02 0.03 0.01 0.00 0.00 2 6 0.01 -0.04 0.02 0.02 -0.03 0.03 0.00 0.00 0.00 3 6 0.00 0.04 0.02 -0.02 -0.03 -0.03 0.00 0.00 0.00 4 6 0.05 0.01 0.03 -0.07 0.02 -0.03 0.01 0.00 0.00 5 1 -0.28 -0.03 -0.24 -0.05 0.01 -0.06 -0.03 0.00 -0.03 6 1 -0.32 -0.10 -0.31 -0.40 -0.11 -0.33 0.00 0.00 0.00 7 1 -0.32 0.10 -0.31 0.40 -0.11 0.33 0.00 0.00 0.00 8 1 -0.28 0.02 -0.24 0.05 0.01 0.06 -0.03 0.00 -0.03 9 1 0.29 0.16 0.18 0.36 0.14 0.20 -0.02 0.01 -0.01 10 1 0.29 -0.16 0.18 -0.36 0.14 -0.20 -0.02 -0.01 -0.01 11 6 -0.03 0.00 -0.02 0.02 0.01 0.01 0.01 0.00 -0.03 12 1 -0.04 -0.01 -0.04 0.06 0.02 0.04 -0.22 0.42 0.16 13 1 0.01 0.02 -0.02 0.03 -0.02 0.03 0.05 -0.42 0.26 14 6 -0.03 0.00 -0.02 -0.02 0.01 -0.01 0.01 0.00 -0.03 15 1 0.01 -0.02 -0.02 -0.03 -0.02 -0.03 0.04 0.42 0.26 16 1 -0.04 0.01 -0.04 -0.06 0.02 -0.04 -0.21 -0.42 0.16 13 14 15 A A A Frequencies -- 898.0076 924.2187 927.0536 Red. masses -- 1.2697 1.1337 1.0662 Frc consts -- 0.6032 0.5705 0.5399 IR Inten -- 8.8775 26.7936 0.8784 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.04 0.04 -0.02 0.04 0.01 0.00 -0.01 2 6 0.03 -0.01 0.05 -0.01 -0.04 -0.01 0.00 0.00 0.00 3 6 0.03 0.01 0.05 -0.01 0.04 -0.01 0.00 0.00 0.00 4 6 -0.01 0.04 -0.04 0.04 0.02 0.04 -0.01 0.00 0.01 5 1 0.20 0.06 0.19 -0.34 -0.02 -0.27 0.00 -0.02 -0.03 6 1 0.32 0.02 -0.06 0.45 0.03 0.03 0.01 0.00 -0.02 7 1 0.32 -0.02 -0.06 0.45 -0.03 0.03 -0.01 0.00 0.02 8 1 0.20 -0.06 0.19 -0.34 0.02 -0.27 0.00 -0.02 0.03 9 1 0.27 0.26 0.21 -0.27 0.11 -0.05 -0.05 0.01 -0.02 10 1 0.27 -0.26 0.21 -0.27 -0.11 -0.05 0.04 0.01 0.02 11 6 -0.05 -0.04 -0.03 0.00 -0.01 0.01 0.01 0.00 -0.05 12 1 -0.21 0.03 -0.10 -0.07 -0.02 -0.05 0.45 -0.02 0.25 13 1 -0.24 -0.01 -0.07 -0.09 0.02 -0.03 -0.46 0.02 -0.13 14 6 -0.05 0.04 -0.03 0.00 0.01 0.01 -0.01 0.00 0.05 15 1 -0.24 0.01 -0.07 -0.10 -0.02 -0.03 0.46 0.02 0.13 16 1 -0.21 -0.03 -0.10 -0.07 0.02 -0.05 -0.45 -0.03 -0.25 16 17 18 A A A Frequencies -- 954.6901 973.5434 1035.6140 Red. masses -- 1.3242 1.4214 1.1318 Frc consts -- 0.7111 0.7937 0.7152 IR Inten -- 5.4544 2.0755 0.7628 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 0.03 -0.10 -0.02 -0.08 -0.01 0.02 -0.02 2 6 -0.01 0.10 -0.03 0.02 0.02 0.02 0.03 -0.03 0.02 3 6 -0.01 -0.10 -0.03 -0.02 0.02 -0.02 -0.03 -0.03 -0.02 4 6 0.04 -0.02 0.03 0.10 -0.02 0.08 0.01 0.02 0.02 5 1 -0.10 -0.11 -0.17 0.48 0.04 0.42 -0.03 0.07 0.00 6 1 -0.04 0.11 0.42 -0.17 -0.01 -0.05 -0.19 -0.08 -0.27 7 1 -0.04 -0.11 0.42 0.17 -0.01 0.05 0.19 -0.07 0.27 8 1 -0.10 0.11 -0.17 -0.48 0.03 -0.42 0.03 0.07 0.00 9 1 0.31 -0.23 -0.01 0.20 0.00 0.07 -0.39 -0.02 -0.12 10 1 0.31 0.23 -0.01 -0.20 0.00 -0.07 0.39 -0.02 0.12 11 6 -0.02 -0.03 -0.01 0.01 0.00 0.00 0.04 0.00 0.02 12 1 -0.21 0.02 -0.10 0.00 0.02 0.01 -0.28 0.05 -0.16 13 1 -0.21 0.02 -0.07 -0.04 -0.01 0.00 -0.29 0.10 -0.10 14 6 -0.02 0.03 -0.01 -0.01 0.00 0.00 -0.04 0.00 -0.02 15 1 -0.20 -0.02 -0.07 0.04 -0.01 0.00 0.29 0.10 0.10 16 1 -0.21 -0.02 -0.10 0.00 0.02 -0.01 0.28 0.05 0.16 19 20 21 A A A Frequencies -- 1047.8399 1092.2854 1092.6951 Red. masses -- 1.4826 1.2174 1.3266 Frc consts -- 0.9591 0.8558 0.9332 IR Inten -- 10.1520 107.3629 6.1453 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.07 0.00 0.02 -0.02 0.01 0.01 0.01 2 6 -0.01 0.10 -0.04 0.05 0.01 0.04 -0.07 -0.04 -0.05 3 6 0.01 0.10 0.04 0.07 -0.02 0.05 0.05 -0.03 0.03 4 6 0.01 -0.06 -0.07 0.00 -0.01 -0.03 -0.01 0.02 0.00 5 1 -0.04 -0.20 -0.06 0.00 0.07 0.01 0.00 0.06 0.03 6 1 -0.39 0.05 0.28 -0.19 -0.03 -0.13 0.37 0.04 0.12 7 1 0.39 0.05 -0.28 -0.31 0.04 -0.17 -0.26 0.02 -0.06 8 1 0.04 -0.20 0.06 0.00 -0.04 0.00 0.00 0.09 -0.04 9 1 0.15 -0.31 -0.10 -0.26 -0.03 -0.08 0.38 0.14 0.17 10 1 -0.15 -0.31 0.10 -0.38 0.07 -0.14 -0.25 0.12 -0.12 11 6 0.03 0.00 0.01 0.06 -0.01 0.02 0.08 -0.01 0.02 12 1 -0.13 0.01 -0.08 -0.35 0.09 -0.18 -0.20 0.07 -0.10 13 1 -0.20 0.04 -0.05 -0.42 0.08 -0.12 -0.26 -0.01 -0.05 14 6 -0.03 0.00 -0.01 0.03 0.01 0.02 -0.09 -0.01 -0.02 15 1 0.20 0.04 0.05 -0.29 -0.08 -0.09 0.41 0.03 0.09 16 1 0.13 0.02 0.08 -0.25 -0.06 -0.13 0.32 0.10 0.16 22 23 24 A A A Frequencies -- 1132.4239 1176.4496 1247.8477 Red. masses -- 1.4926 1.2991 1.1550 Frc consts -- 1.1278 1.0594 1.0597 IR Inten -- 0.3242 3.2343 0.8773 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.06 0.07 -0.04 -0.01 -0.03 0.02 2 6 -0.01 0.00 0.00 -0.04 0.04 0.02 0.05 0.00 -0.05 3 6 0.01 0.00 0.00 -0.03 -0.04 0.02 -0.05 0.00 0.05 4 6 0.00 0.00 0.00 0.06 -0.07 -0.04 0.01 -0.03 -0.02 5 1 0.01 0.01 0.01 -0.20 0.60 0.13 -0.26 0.55 0.21 6 1 0.03 0.00 0.02 -0.04 0.06 0.14 0.03 -0.01 -0.08 7 1 -0.03 0.00 -0.02 -0.04 -0.06 0.14 -0.03 -0.01 0.08 8 1 -0.01 0.01 -0.01 -0.20 -0.60 0.13 0.26 0.55 -0.21 9 1 0.07 0.04 0.04 -0.04 0.17 0.05 0.12 -0.20 -0.10 10 1 -0.07 0.04 -0.04 -0.04 -0.17 0.05 -0.12 -0.20 0.10 11 6 -0.05 0.00 0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 12 1 0.14 -0.46 -0.12 0.05 -0.01 0.03 0.04 0.00 0.03 13 1 -0.03 0.44 -0.17 0.04 0.00 0.01 0.01 0.01 -0.01 14 6 0.05 0.00 -0.14 -0.01 0.00 0.00 0.01 0.00 0.00 15 1 0.03 0.44 0.17 0.04 0.00 0.01 -0.01 0.01 0.01 16 1 -0.14 -0.46 0.12 0.05 0.01 0.03 -0.04 0.00 -0.03 25 26 27 A A A Frequencies -- 1298.0764 1306.1314 1324.1633 Red. masses -- 1.1635 1.0428 1.1123 Frc consts -- 1.1551 1.0481 1.1491 IR Inten -- 4.1909 0.3229 23.8760 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 -0.05 -0.01 0.00 0.01 0.00 0.00 0.00 2 6 -0.02 -0.01 0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 3 6 -0.02 0.01 0.03 0.00 0.01 -0.01 0.00 0.00 0.00 4 6 0.04 -0.04 -0.05 -0.01 0.00 0.01 0.00 0.00 0.00 5 1 0.19 -0.29 -0.16 0.00 0.01 0.01 0.00 0.01 0.00 6 1 -0.16 0.01 0.30 0.04 0.00 0.02 0.01 0.00 -0.02 7 1 -0.16 -0.02 0.30 0.04 0.00 0.02 -0.01 0.00 0.02 8 1 0.18 0.30 -0.16 0.00 -0.01 0.01 0.00 0.01 0.00 9 1 -0.19 0.42 0.12 0.04 0.02 0.01 -0.01 -0.02 -0.01 10 1 -0.19 -0.42 0.12 0.04 -0.02 0.01 0.01 -0.02 0.01 11 6 -0.01 0.00 0.00 0.00 0.04 0.00 0.00 0.07 0.00 12 1 0.03 0.00 0.02 -0.08 0.43 0.23 0.07 -0.39 -0.29 13 1 0.02 0.01 0.00 0.11 0.44 -0.22 -0.15 -0.41 0.26 14 6 -0.01 0.00 0.00 0.00 -0.04 0.00 -0.01 0.07 0.00 15 1 0.02 -0.01 0.00 0.11 -0.44 -0.22 0.15 -0.41 -0.26 16 1 0.03 0.00 0.02 -0.08 -0.43 0.23 -0.07 -0.39 0.28 28 29 30 A A A Frequencies -- 1328.2319 1388.7028 1443.9658 Red. masses -- 1.1035 2.1698 3.9007 Frc consts -- 1.1470 2.4654 4.7919 IR Inten -- 9.6772 15.5379 1.3766 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.03 0.07 0.12 -0.07 -0.05 0.21 0.04 2 6 -0.03 0.02 0.03 -0.10 0.07 0.12 -0.03 -0.08 -0.06 3 6 0.03 0.02 -0.03 -0.10 -0.07 0.12 -0.03 0.08 -0.06 4 6 0.02 0.03 -0.03 0.07 -0.12 -0.06 -0.05 -0.21 0.04 5 1 0.06 -0.17 -0.05 0.15 -0.18 -0.18 0.09 -0.03 0.01 6 1 0.26 0.01 -0.42 0.25 0.06 -0.41 0.24 -0.02 -0.05 7 1 -0.26 0.00 0.42 0.25 -0.06 -0.41 0.24 0.02 -0.05 8 1 -0.05 -0.17 0.05 0.15 0.18 -0.18 0.09 0.03 0.01 9 1 0.15 -0.44 -0.09 0.01 -0.32 -0.01 0.25 0.08 0.09 10 1 -0.15 -0.44 0.09 0.01 0.32 -0.01 0.25 -0.08 0.09 11 6 0.00 0.00 0.00 -0.02 -0.04 -0.01 0.07 0.26 0.03 12 1 0.00 0.00 0.01 0.05 0.02 0.08 -0.14 -0.04 -0.31 13 1 0.00 0.02 -0.01 0.08 0.03 -0.02 -0.30 -0.06 0.12 14 6 0.00 0.00 0.00 -0.02 0.04 -0.01 0.07 -0.25 0.03 15 1 0.00 0.02 0.01 0.08 -0.03 -0.02 -0.30 0.05 0.12 16 1 0.00 0.00 -0.01 0.05 -0.02 0.08 -0.14 0.04 -0.31 31 32 33 A A A Frequencies -- 1605.8662 1609.6786 2704.6835 Red. masses -- 8.9509 7.0480 1.0872 Frc consts -- 13.6000 10.7595 4.6859 IR Inten -- 1.6014 0.1675 0.7438 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.35 -0.13 -0.25 0.20 0.23 0.00 0.00 0.00 2 6 -0.12 0.15 0.13 0.20 -0.18 -0.20 0.00 -0.01 0.01 3 6 -0.12 -0.14 0.12 -0.20 -0.19 0.20 0.00 -0.01 -0.01 4 6 0.14 0.34 -0.12 0.25 0.21 -0.24 0.00 0.00 0.00 5 1 -0.01 -0.02 -0.07 0.08 -0.37 0.00 -0.02 -0.02 0.03 6 1 -0.05 0.10 0.04 -0.02 -0.16 0.09 -0.01 0.09 0.00 7 1 -0.05 -0.09 0.05 0.02 -0.16 -0.09 0.01 0.08 0.00 8 1 -0.01 0.03 -0.07 -0.08 -0.37 0.00 0.02 -0.02 -0.03 9 1 -0.12 -0.14 0.02 0.09 0.16 -0.09 0.05 0.05 -0.14 10 1 -0.11 0.13 0.01 -0.09 0.16 0.09 -0.05 0.05 0.14 11 6 -0.01 0.39 0.00 -0.01 0.02 -0.01 -0.02 0.00 0.05 12 1 0.11 0.00 -0.18 0.06 -0.03 0.02 0.24 0.27 -0.33 13 1 -0.08 0.00 0.19 0.00 -0.02 0.02 0.06 -0.26 -0.39 14 6 -0.01 -0.39 -0.01 0.01 0.01 0.01 0.02 0.00 -0.05 15 1 -0.08 0.00 0.19 0.00 -0.02 -0.01 -0.06 -0.26 0.39 16 1 0.11 0.01 -0.18 -0.05 -0.03 -0.02 -0.24 0.27 0.33 34 35 36 A A A Frequencies -- 2708.7083 2711.7496 2735.8087 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7091 4.7169 4.8809 IR Inten -- 26.4362 10.0236 86.9643 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 2 6 -0.01 -0.04 0.04 0.01 0.04 -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 0.00 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 5 1 -0.09 -0.08 0.11 0.11 0.10 -0.14 0.02 0.02 -0.02 6 1 -0.05 0.36 -0.01 0.05 -0.36 0.01 0.01 -0.06 0.00 7 1 -0.05 -0.35 -0.01 -0.05 -0.37 -0.01 0.01 0.06 0.00 8 1 -0.09 0.08 0.11 -0.11 0.10 0.14 0.02 -0.02 -0.02 9 1 0.18 0.17 -0.53 -0.16 -0.16 0.48 -0.01 -0.01 0.03 10 1 0.18 -0.16 -0.52 0.17 -0.16 -0.49 -0.01 0.01 0.03 11 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.03 0.00 -0.06 12 1 -0.03 -0.04 0.04 0.06 0.07 -0.09 -0.24 -0.29 0.34 13 1 0.00 0.02 0.02 0.02 -0.07 -0.10 -0.06 0.27 0.39 14 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.03 0.00 -0.06 15 1 0.00 -0.01 0.02 -0.01 -0.07 0.10 -0.06 -0.27 0.39 16 1 -0.03 0.03 0.04 -0.06 0.07 0.09 -0.24 0.29 0.34 37 38 39 A A A Frequencies -- 2752.0805 2758.4320 2762.5915 Red. masses -- 1.0730 1.0529 1.0516 Frc consts -- 4.7882 4.7203 4.7288 IR Inten -- 65.9015 90.7314 28.1558 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.03 0.01 0.01 -0.02 0.00 0.00 0.00 2 6 0.00 0.02 -0.01 0.00 0.02 0.00 0.01 -0.03 -0.02 3 6 0.00 0.02 0.01 0.00 -0.02 0.00 -0.01 -0.03 0.02 4 6 -0.03 0.03 0.03 0.01 -0.01 -0.02 0.00 0.00 0.00 5 1 -0.37 -0.32 0.47 -0.16 -0.14 0.20 -0.02 -0.02 0.03 6 1 0.02 -0.16 0.01 0.04 -0.28 0.03 -0.06 0.50 -0.05 7 1 -0.02 -0.16 -0.01 0.03 0.28 0.03 0.06 0.50 0.05 8 1 0.37 -0.32 -0.47 -0.16 0.14 0.20 0.01 -0.01 -0.02 9 1 -0.04 -0.03 0.11 0.02 0.04 -0.07 -0.10 -0.13 0.32 10 1 0.04 -0.03 -0.11 0.02 -0.03 -0.07 0.10 -0.13 -0.32 11 6 0.00 0.00 0.00 0.01 0.03 0.01 0.01 0.02 0.00 12 1 -0.01 -0.01 0.02 -0.19 -0.20 0.28 -0.11 -0.12 0.16 13 1 0.01 -0.02 -0.04 0.07 -0.21 -0.35 0.04 -0.13 -0.21 14 6 0.00 0.00 0.00 0.01 -0.03 0.01 -0.01 0.02 0.00 15 1 -0.01 -0.02 0.04 0.07 0.21 -0.36 -0.04 -0.13 0.21 16 1 0.01 -0.01 -0.02 -0.19 0.20 0.28 0.11 -0.12 -0.16 40 41 42 A A A Frequencies -- 2763.7519 2771.6702 2774.1341 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8181 4.7522 4.7722 IR Inten -- 118.0901 24.7935 140.9356 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 -0.01 0.00 0.02 0.01 -0.03 -0.02 0.01 -0.01 -0.01 3 6 -0.01 0.00 0.02 0.01 0.03 -0.02 -0.01 -0.01 0.01 4 6 -0.03 0.02 0.04 0.00 0.01 0.00 0.00 0.00 0.00 5 1 0.33 0.29 -0.42 0.04 0.03 -0.04 -0.04 -0.03 0.05 6 1 0.01 -0.09 0.01 -0.06 0.51 -0.05 -0.03 0.25 -0.03 7 1 0.01 0.10 0.02 -0.06 -0.51 -0.05 0.03 0.26 0.03 8 1 0.34 -0.29 -0.42 0.04 -0.03 -0.05 0.04 -0.03 -0.05 9 1 0.07 0.07 -0.20 -0.09 -0.12 0.29 -0.06 -0.07 0.18 10 1 0.07 -0.07 -0.20 -0.09 0.12 0.29 0.06 -0.07 -0.19 11 6 0.00 0.01 0.01 0.01 0.02 0.00 -0.01 -0.04 0.00 12 1 -0.07 -0.08 0.11 -0.12 -0.12 0.18 0.21 0.22 -0.31 13 1 0.03 -0.10 -0.17 0.04 -0.11 -0.20 -0.07 0.22 0.37 14 6 0.00 -0.01 0.00 0.01 -0.02 0.00 0.01 -0.04 0.00 15 1 0.03 0.10 -0.16 0.04 0.12 -0.20 0.07 0.22 -0.37 16 1 -0.07 0.07 0.11 -0.13 0.13 0.18 -0.21 0.22 0.31 ------------------- - 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 -- 410.24140 466.81356 734.95209 X 0.99964 -0.00092 -0.02686 Y 0.00092 1.00000 -0.00006 Z 0.02686 0.00004 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21113 0.18554 0.11785 Rotational constants (GHZ): 4.39922 3.86609 2.45559 1 imaginary frequencies ignored. Zero-point vibrational energy 339295.9 (Joules/Mol) 81.09366 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.76 288.53 391.83 510.87 585.40 (Kelvin) 672.63 852.36 952.47 1025.77 1146.41 1241.89 1292.03 1329.74 1333.82 1373.58 1400.71 1490.02 1507.61 1571.55 1572.14 1629.30 1692.65 1795.37 1867.64 1879.23 1905.17 1911.03 1998.03 2077.54 2310.48 2315.97 3891.43 3897.22 3901.60 3936.21 3959.62 3968.76 3974.75 3976.42 3987.81 3991.36 Zero-point correction= 0.129231 (Hartree/Particle) Thermal correction to Energy= 0.135649 Thermal correction to Enthalpy= 0.136593 Thermal correction to Gibbs Free Energy= 0.099767 Sum of electronic and zero-point Energies= 0.242091 Sum of electronic and thermal Energies= 0.248509 Sum of electronic and thermal Enthalpies= 0.249453 Sum of electronic and thermal Free Energies= 0.212627 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.776 77.508 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.344 18.815 11.933 Vibration 1 0.616 1.908 2.736 Vibration 2 0.638 1.839 2.128 Vibration 3 0.675 1.724 1.581 Vibration 4 0.731 1.565 1.144 Vibration 5 0.772 1.455 0.938 Vibration 6 0.825 1.322 0.745 Vibration 7 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.129008D-45 -45.889383 -105.664210 Total V=0 0.356951D+14 13.552608 31.206033 Vib (Bot) 0.328664D-58 -58.483248 -134.662655 Vib (Bot) 1 0.139944D+01 0.145955 0.336075 Vib (Bot) 2 0.994085D+00 -0.002576 -0.005933 Vib (Bot) 3 0.708804D+00 -0.149474 -0.344176 Vib (Bot) 4 0.517892D+00 -0.285761 -0.657988 Vib (Bot) 5 0.435844D+00 -0.360669 -0.830470 Vib (Bot) 6 0.361557D+00 -0.441824 -1.017337 Vib (Bot) 7 0.254013D+00 -0.595144 -1.370369 Vib (V=0) 0.909376D+01 0.958743 2.207588 Vib (V=0) 1 0.198608D+01 0.297997 0.686164 Vib (V=0) 2 0.161275D+01 0.207566 0.477939 Vib (V=0) 3 0.136741D+01 0.135899 0.312920 Vib (V=0) 4 0.121987D+01 0.086313 0.198744 Vib (V=0) 5 0.116329D+01 0.065690 0.151256 Vib (V=0) 6 0.111703D+01 0.048064 0.110671 Vib (V=0) 7 0.106082D+01 0.025643 0.059045 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134297D+06 5.128067 11.807812 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027568 0.000037413 0.000018419 2 6 0.000040393 -0.000011637 -0.000010162 3 6 0.000007180 0.000005878 -0.000005187 4 6 -0.000017730 -0.000018704 0.000003165 5 1 0.000003748 0.000002004 0.000003960 6 1 -0.000000284 -0.000002733 -0.000000644 7 1 0.000001506 0.000000126 -0.000003741 8 1 0.000002154 -0.000001369 0.000001830 9 1 0.000004774 0.000000728 0.000002190 10 1 0.000014663 -0.000002739 0.000013596 11 6 0.000001696 0.000027664 -0.000002776 12 1 -0.000011319 0.000003115 -0.000002864 13 1 -0.000004188 -0.000003430 -0.000001303 14 6 -0.000009577 -0.000036555 -0.000013728 15 1 -0.000006165 -0.000000885 0.000000269 16 1 0.000000717 0.000001124 -0.000003024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040393 RMS 0.000013133 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 --- -0.36047 0.00161 0.00663 0.00705 0.01164 Eigenvalues --- 0.01176 0.02167 0.02176 0.02593 0.03065 Eigenvalues --- 0.03210 0.03336 0.03558 0.03803 0.05322 Eigenvalues --- 0.06014 0.06346 0.06538 0.08203 0.08960 Eigenvalues --- 0.10262 0.10924 0.12733 0.13480 0.14702 Eigenvalues --- 0.15198 0.18641 0.24282 0.25060 0.27769 Eigenvalues --- 0.35456 0.44659 0.46440 0.53906 0.56075 Eigenvalues --- 0.61754 0.63668 0.65414 0.92233 0.96553 Eigenvalues --- 1.22103 1.22454 Eigenvalue 1 is -3.60D-01 should be greater than 0.000000 Eigenvector: X3 X2 X11 X14 Y14 1 0.43479 0.43470 -0.43052 -0.43012 -0.17661 Y11 Z14 Z11 Y4 Y1 1 0.17473 -0.16952 -0.16943 -0.13888 0.13875 Angle between quadratic step and forces= 76.81 degrees. Linear search not attempted -- first point. TrRot= -0.000003 0.000058 0.000022 0.000003 -0.000003 0.000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -4.85595 -0.00003 0.00000 0.00007 0.00006 -4.85590 Y1 1.25787 0.00004 0.00000 0.00029 0.00031 1.25818 Z1 0.00000 0.00002 0.00000 0.00024 0.00024 0.00024 X2 -6.52309 0.00004 0.00000 0.00034 0.00031 -6.52278 Y2 2.58599 -0.00001 0.00000 0.00017 0.00019 2.58618 Z2 1.50186 -0.00001 0.00000 0.00039 0.00040 1.50226 X3 -6.51116 0.00001 0.00000 -0.00015 -0.00014 -6.51130 Y3 -2.74399 0.00001 0.00000 0.00012 0.00014 -2.74385 Z3 1.50209 -0.00001 0.00000 -0.00021 -0.00021 1.50188 X4 -4.84989 -0.00002 0.00000 -0.00027 -0.00027 -4.85015 Y4 -1.40872 -0.00002 0.00000 0.00021 0.00024 -1.40848 Z4 0.00027 0.00000 0.00000 -0.00022 -0.00022 0.00006 X5 -3.75059 0.00000 0.00000 0.00036 0.00035 -3.75024 Y5 2.23777 0.00000 0.00000 0.00038 0.00041 2.23818 Z5 -1.43463 0.00000 0.00000 0.00052 0.00053 -1.43410 X6 -6.74220 0.00000 0.00000 0.00018 0.00015 -6.74205 Y6 4.60833 0.00000 0.00000 0.00014 0.00016 4.60849 Z6 1.29614 0.00000 0.00000 0.00055 0.00055 1.29669 X7 -6.72158 0.00000 0.00000 -0.00031 -0.00028 -6.72186 Y7 -4.76725 0.00000 0.00000 0.00017 0.00018 -4.76707 Z7 1.29665 0.00000 0.00000 -0.00062 -0.00062 1.29603 X8 -3.73977 0.00000 0.00000 -0.00053 -0.00052 -3.74029 Y8 -2.38389 0.00000 0.00000 0.00034 0.00038 -2.38351 Z8 -1.43392 0.00000 0.00000 -0.00051 -0.00050 -1.43442 X9 -7.11764 0.00000 0.00000 -0.00003 -0.00006 -7.11770 Y9 1.88561 0.00000 0.00000 -0.00008 -0.00006 1.88555 Z9 3.33606 0.00000 0.00000 0.00017 0.00017 3.33624 X10 -7.10998 0.00001 0.00000 0.00075 0.00075 -7.10923 Y10 -2.04574 0.00000 0.00000 -0.00032 -0.00031 -2.04605 Z10 3.33567 0.00001 0.00000 0.00029 0.00030 3.33596 X11 -9.98405 0.00000 0.00000 -0.00006 -0.00005 -9.98410 Y11 -1.39149 0.00003 0.00000 -0.00025 -0.00025 -1.39174 Z11 0.05818 0.00000 0.00000 0.00035 0.00034 0.05852 X12 -10.97830 -0.00001 0.00000 -0.00037 -0.00036 -10.97867 Y12 -2.44528 0.00000 0.00000 0.00041 0.00040 -2.44488 Z12 1.50309 0.00000 0.00000 0.00066 0.00065 1.50373 X13 -9.67188 0.00000 0.00000 -0.00056 -0.00054 -9.67242 Y13 -2.43374 0.00000 0.00000 -0.00089 -0.00089 -2.43464 Z13 -1.67593 0.00000 0.00000 0.00061 0.00061 -1.67533 X14 -9.98973 -0.00001 0.00000 0.00001 0.00000 -9.98973 Y14 1.21967 -0.00004 0.00000 -0.00035 -0.00035 1.21932 Z14 0.05925 -0.00001 0.00000 -0.00054 -0.00055 0.05871 X15 -9.68302 -0.00001 0.00000 0.00049 0.00048 -9.68254 Y15 2.26464 0.00000 0.00000 -0.00084 -0.00084 2.26379 Z15 -1.67426 0.00000 0.00000 -0.00073 -0.00073 -1.67500 X16 -10.98894 0.00000 0.00000 0.00015 0.00013 -10.98882 Y16 2.26766 0.00000 0.00000 0.00031 0.00030 2.26796 Z16 1.50502 0.00000 0.00000 -0.00095 -0.00096 1.50407 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000956 0.001800 YES RMS Displacement 0.000429 0.001200 YES Predicted change in Energy=-3.557564D-08 Optimization completed. -- Stationary point found. 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7,0.00000088,-0.00000027,-0.00000072,-0.00000112,0.00000302|||@ There ain't no surer way to find out whether you like people or hate them than to travel with them. -- Mark Twain Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 21 13:41:21 2017.