Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8660. 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 16-Oct-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 2\but_opt_frez_der _freq.chk Default route: MaxDisk=10GB ----------------------------- # freq ram1 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=2,116=1,140=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 0.38298 -1.41432 0.51232 C 1.25484 -0.69931 -0.28656 C 1.25548 0.69816 -0.28668 C 0.38442 1.41414 0.51217 H 0.27093 -2.49821 0.37026 H 0.08902 -1.04731 1.50759 H 1.84256 -1.22361 -1.05711 H 1.84361 1.22177 -1.05739 H 0.27319 2.49807 0.36979 H 0.09021 1.04761 1.50754 C -1.4558 0.69204 -0.25192 C -1.45623 -0.69087 -0.25216 H -1.30062 1.24213 -1.19133 H -2.0003 1.24203 0.53006 H -2.00138 -1.24078 0.52943 H -1.30133 -1.24068 -1.1918 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 0.382979 -1.414319 0.512317 2 6 0 1.254837 -0.699315 -0.286562 3 6 0 1.255480 0.698159 -0.286684 4 6 0 0.384419 1.414141 0.512169 5 1 0 0.270932 -2.498211 0.370255 6 1 0 0.089024 -1.047308 1.507589 7 1 0 1.842557 -1.223615 -1.057112 8 1 0 1.843614 1.221768 -1.057392 9 1 0 0.273192 2.498068 0.369787 10 1 0 0.090211 1.047606 1.507537 11 6 0 -1.455801 0.692037 -0.251917 12 6 0 -1.456231 -0.690871 -0.252163 13 1 0 -1.300617 1.242133 -1.191331 14 1 0 -2.000302 1.242028 0.530062 15 1 0 -2.001383 -1.240782 0.529434 16 1 0 -1.301326 -1.240678 -1.191798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381874 0.000000 3 C 2.421203 1.397474 0.000000 4 C 2.828460 2.421217 1.381862 0.000000 5 H 1.098890 2.153022 3.408473 3.916569 0.000000 6 H 1.100760 2.167763 2.761646 2.671488 1.852495 7 H 2.151707 1.101841 2.152076 3.398024 2.476283 8 H 3.397999 2.152069 1.101844 2.151692 4.283661 9 H 3.916522 3.408472 2.153025 1.098883 4.996280 10 H 2.671563 2.761680 2.167763 1.100756 3.728121 11 C 2.898603 3.047067 2.711510 2.119355 3.680542 12 C 2.119079 2.711299 3.046961 2.898839 2.576232 13 H 3.576821 3.334392 2.765488 2.402258 4.347239 14 H 3.568826 3.877063 3.400439 2.390990 4.378748 15 H 2.390729 3.400294 3.877202 3.569448 2.601899 16 H 2.402299 2.765230 3.334003 3.576773 2.548214 6 7 8 9 10 6 H 0.000000 7 H 3.111857 0.000000 8 H 3.847911 2.445383 0.000000 9 H 3.728029 4.283675 2.476289 0.000000 10 H 2.094914 3.847933 3.111851 1.852512 0.000000 11 C 2.916790 3.898362 3.437374 2.576369 2.369021 12 C 2.368878 3.437115 3.898148 3.680633 2.917247 13 H 3.802211 3.997182 3.147148 2.547810 3.042390 14 H 3.249907 4.833847 4.158859 2.602325 2.315923 15 H 2.316035 4.158521 4.833856 4.379290 3.250872 16 H 3.042557 3.146813 3.996542 4.346939 3.802503 11 12 13 14 15 11 C 0.000000 12 C 1.382909 0.000000 13 H 1.099630 2.154706 0.000000 14 H 1.100210 2.154992 1.858159 0.000000 15 H 2.154985 1.100221 3.101124 2.482810 0.000000 16 H 2.154676 1.099635 2.482811 3.101162 1.858150 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 -0.382978 1.414319 0.512317 2 6 0 -1.254837 0.699315 -0.286562 3 6 0 -1.255480 -0.698159 -0.286684 4 6 0 -0.384419 -1.414140 0.512169 5 1 0 -0.270932 2.498211 0.370255 6 1 0 -0.089024 1.047308 1.507589 7 1 0 -1.842557 1.223615 -1.057112 8 1 0 -1.843614 -1.221768 -1.057392 9 1 0 -0.273192 -2.498068 0.369787 10 1 0 -0.090211 -1.047606 1.507537 11 6 0 1.455801 -0.692037 -0.251917 12 6 0 1.456231 0.690871 -0.252163 13 1 0 1.300617 -1.242133 -1.191331 14 1 0 2.000302 -1.242028 0.530062 15 1 0 2.001383 1.240782 0.529434 16 1 0 1.301326 1.240678 -1.191798 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3765467 3.8581826 2.4540803 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 142.1989973007 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) = 0.111654662519 A.U. after 14 cycles NFock= 13 Conv=0.63D-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=7.60D-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=9.17D-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=1.30D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 15 RMS=2.95D-08 Max=2.13D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.48D-09 Max=2.77D-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 -1.17081 -1.10551 -0.89140 -0.80927 Alpha occ. eigenvalues -- -0.68408 -0.61838 -0.58399 -0.53127 -0.51041 Alpha occ. eigenvalues -- -0.49731 -0.46893 -0.45567 -0.43859 -0.42476 Alpha occ. eigenvalues -- -0.32499 -0.32394 Alpha virt. eigenvalues -- 0.02316 0.03377 0.10687 0.15321 0.15511 Alpha virt. eigenvalues -- 0.16104 0.16360 0.16856 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20522 0.20546 0.20735 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169110 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.165128 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.165109 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.169146 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.897629 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.890078 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.878540 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.878543 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897623 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.890071 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212140 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.212090 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 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 C 0.000000 0.000000 0.000000 0.000000 13 H 0.892003 0.000000 0.000000 0.000000 14 H 0.000000 0.895390 0.000000 0.000000 15 H 0.000000 0.000000 0.895385 0.000000 16 H 0.000000 0.000000 0.000000 0.892015 Mulliken charges: 1 1 C -0.169110 2 C -0.165128 3 C -0.165109 4 C -0.169146 5 H 0.102371 6 H 0.109922 7 H 0.121460 8 H 0.121457 9 H 0.102377 10 H 0.109929 11 C -0.212140 12 C -0.212090 13 H 0.107997 14 H 0.104610 15 H 0.104615 16 H 0.107985 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043182 2 C -0.043668 3 C -0.043653 4 C 0.043160 11 C 0.000467 12 C 0.000510 APT charges: 1 1 C -0.032791 2 C -0.168945 3 C -0.168880 4 C -0.032855 5 H 0.067302 6 H 0.044886 7 H 0.101536 8 H 0.101521 9 H 0.067298 10 H 0.044906 11 C -0.129025 12 C -0.128983 13 H 0.052418 14 H 0.064584 15 H 0.064600 16 H 0.052391 Sum of APT charges = -0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.079398 2 C -0.067409 3 C -0.067360 4 C 0.079349 11 C -0.012023 12 C -0.011992 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5463 Y= -0.0001 Z= 0.1263 Tot= 0.5608 N-N= 1.421989973007D+02 E-N=-2.403656593920D+02 KE=-2.140089072995D+01 Exact polarizability: 66.773 0.003 74.359 8.386 -0.004 41.027 Approx polarizability: 55.358 0.001 63.267 7.294 -0.004 28.362 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 --- -956.4789 -3.0440 -0.0398 -0.0147 -0.0032 2.5184 Low frequencies --- 3.6669 147.1613 246.6582 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3271066 1.4055930 1.2370276 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 -- -956.4789 147.1612 246.6582 Red. masses -- 6.2253 1.9525 4.8584 Frc consts -- 3.3556 0.0249 0.1742 IR Inten -- 5.6017 0.2692 0.3396 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 -0.09 -0.08 0.05 -0.04 0.06 0.25 -0.16 -0.09 2 6 -0.03 -0.09 -0.04 0.00 0.02 0.05 0.12 -0.08 -0.05 3 6 -0.03 0.09 -0.04 0.00 0.02 -0.05 -0.12 -0.08 0.05 4 6 0.31 0.09 -0.08 -0.05 -0.04 -0.06 -0.25 -0.16 0.09 5 1 0.08 -0.05 -0.05 0.04 -0.03 0.14 0.25 -0.15 -0.06 6 1 -0.27 0.08 0.16 0.11 -0.12 0.02 0.07 -0.14 -0.02 7 1 -0.12 0.05 0.13 -0.02 0.08 0.11 0.22 -0.03 -0.09 8 1 -0.12 -0.05 0.13 0.02 0.08 -0.11 -0.22 -0.03 0.09 9 1 0.08 0.05 -0.05 -0.04 -0.03 -0.14 -0.25 -0.15 0.06 10 1 -0.27 -0.08 0.16 -0.11 -0.12 -0.02 -0.07 -0.14 0.02 11 6 -0.29 -0.13 0.12 0.06 0.02 0.17 -0.03 0.23 -0.03 12 6 -0.29 0.13 0.12 -0.06 0.02 -0.17 0.03 0.23 0.03 13 1 0.22 0.06 -0.09 0.21 -0.23 0.29 -0.19 0.27 -0.02 14 1 0.21 0.06 -0.09 0.02 0.26 0.37 -0.14 0.15 -0.03 15 1 0.21 -0.06 -0.09 -0.02 0.26 -0.37 0.14 0.15 0.03 16 1 0.22 -0.06 -0.09 -0.21 -0.23 -0.29 0.20 0.27 0.02 4 5 6 A A A Frequencies -- 272.3438 389.5781 422.1124 Red. masses -- 2.8221 2.8252 2.0649 Frc consts -- 0.1233 0.2526 0.2168 IR Inten -- 0.4644 0.0432 2.4974 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.16 -0.01 0.24 -0.05 0.04 0.00 -0.05 2 6 0.17 0.00 -0.08 0.10 0.00 0.06 -0.11 -0.03 0.12 3 6 0.17 0.00 -0.08 0.10 0.00 0.06 0.11 -0.03 -0.12 4 6 -0.03 0.03 0.16 -0.01 -0.24 -0.05 -0.04 0.00 0.05 5 1 -0.05 -0.01 0.29 -0.08 0.21 -0.33 -0.09 0.01 -0.07 6 1 -0.12 -0.12 0.14 0.01 0.47 0.02 0.28 0.02 -0.12 7 1 0.38 0.02 -0.23 0.11 -0.12 -0.04 -0.39 0.01 0.35 8 1 0.38 -0.02 -0.23 0.11 0.12 -0.04 0.39 0.00 -0.35 9 1 -0.05 0.01 0.29 -0.08 -0.21 -0.33 0.09 0.01 0.07 10 1 -0.12 0.12 0.14 0.01 -0.47 0.02 -0.28 0.02 0.12 11 6 -0.13 0.00 -0.07 -0.09 0.00 0.02 -0.12 0.02 0.02 12 6 -0.13 0.00 -0.07 -0.09 0.00 0.02 0.12 0.02 -0.02 13 1 -0.25 0.00 -0.06 -0.05 0.01 0.00 -0.20 0.05 0.02 14 1 -0.03 -0.01 -0.14 -0.07 0.01 0.01 -0.17 -0.04 0.02 15 1 -0.03 0.01 -0.14 -0.07 -0.01 0.01 0.17 -0.04 -0.02 16 1 -0.25 0.00 -0.06 -0.05 -0.01 0.00 0.20 0.05 -0.02 7 8 9 A A A Frequencies -- 505.8951 629.6175 685.3863 Red. masses -- 3.5552 2.0820 1.0990 Frc consts -- 0.5361 0.4863 0.3042 IR Inten -- 0.8459 0.5529 1.3005 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 -0.08 0.02 0.07 0.07 0.00 0.00 0.01 2 6 -0.07 0.02 0.09 0.11 -0.11 0.12 0.01 0.00 0.02 3 6 0.07 0.02 -0.09 -0.11 -0.11 -0.12 0.01 0.00 0.02 4 6 -0.13 0.00 0.08 -0.01 0.07 -0.07 0.00 0.00 0.01 5 1 0.15 -0.01 -0.24 -0.13 0.05 -0.31 0.00 0.00 0.05 6 1 0.02 0.18 0.02 0.08 0.48 0.19 -0.01 -0.03 0.01 7 1 -0.25 0.07 0.25 0.24 -0.03 0.06 0.03 0.00 0.00 8 1 0.25 0.07 -0.25 -0.24 -0.03 -0.06 0.03 0.00 0.00 9 1 -0.15 -0.01 0.24 0.13 0.05 0.31 0.00 0.00 0.05 10 1 -0.02 0.18 -0.02 -0.08 0.48 -0.19 -0.01 0.03 0.01 11 6 0.26 -0.04 -0.11 -0.01 0.00 0.01 -0.02 0.00 -0.05 12 6 -0.26 -0.04 0.11 0.01 0.00 -0.01 -0.02 0.00 -0.05 13 1 0.24 -0.02 -0.10 0.03 -0.01 0.00 0.48 -0.11 -0.06 14 1 0.24 -0.03 -0.11 -0.03 0.01 0.03 -0.38 0.11 0.29 15 1 -0.24 -0.03 0.11 0.03 0.01 -0.03 -0.38 -0.11 0.29 16 1 -0.24 -0.02 0.10 -0.03 -0.01 0.00 0.48 0.11 -0.06 10 11 12 A A A Frequencies -- 729.5027 816.7395 876.3276 Red. masses -- 1.1438 1.2525 1.0229 Frc consts -- 0.3586 0.4922 0.4628 IR Inten -- 20.2565 0.3662 0.3654 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.02 0.02 0.04 -0.03 0.00 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 -0.05 0.00 0.04 -0.07 -0.02 0.02 -0.01 0.00 0.00 4 6 0.00 0.03 0.02 -0.02 0.04 0.03 0.00 0.00 0.00 5 1 0.35 -0.11 -0.30 -0.44 0.13 0.30 0.01 0.00 -0.02 6 1 -0.25 0.14 0.15 0.36 -0.12 -0.18 0.04 0.01 -0.01 7 1 0.31 -0.03 -0.26 -0.04 -0.01 0.07 0.03 0.00 -0.03 8 1 0.31 0.03 -0.26 0.04 -0.01 -0.07 0.03 0.00 -0.03 9 1 0.35 0.11 -0.30 0.44 0.13 -0.30 0.01 0.00 -0.02 10 1 -0.25 -0.14 0.15 -0.36 -0.12 0.18 0.04 -0.01 -0.01 11 6 0.02 0.00 -0.02 0.04 -0.01 -0.02 -0.01 0.00 -0.02 12 6 0.02 0.00 -0.02 -0.04 -0.01 0.02 -0.01 0.00 -0.02 13 1 -0.01 0.01 -0.02 0.04 0.02 -0.04 -0.09 -0.42 0.26 14 1 0.00 -0.02 -0.02 0.04 -0.03 -0.04 0.23 0.42 0.13 15 1 0.00 0.02 -0.02 -0.04 -0.03 0.04 0.23 -0.42 0.13 16 1 -0.01 -0.01 -0.02 -0.04 0.02 0.03 -0.09 0.42 0.26 13 14 15 A A A Frequencies -- 916.0890 923.2036 938.3693 Red. masses -- 1.2162 1.1512 1.0718 Frc consts -- 0.6013 0.5781 0.5560 IR Inten -- 2.3995 29.1185 0.9495 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.04 -0.02 0.01 0.03 0.00 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 0.01 -0.03 0.02 0.05 -0.01 -0.05 0.01 0.00 0.01 4 6 0.03 0.01 -0.04 -0.02 -0.01 0.03 0.00 0.00 0.01 5 1 0.32 -0.05 -0.02 0.37 -0.05 -0.13 0.01 -0.01 -0.03 6 1 0.34 -0.20 -0.20 -0.25 0.01 0.09 0.06 0.00 -0.02 7 1 0.08 -0.02 -0.07 -0.38 0.05 0.32 -0.01 -0.02 -0.03 8 1 0.08 0.02 -0.07 -0.38 -0.05 0.32 0.01 -0.02 0.03 9 1 0.32 0.05 -0.02 0.37 0.05 -0.13 -0.01 -0.01 0.03 10 1 0.34 0.20 -0.20 -0.25 -0.01 0.09 -0.05 0.00 0.02 11 6 -0.05 0.04 0.03 0.00 0.01 -0.01 -0.02 0.00 -0.05 12 6 -0.05 -0.04 0.03 0.00 -0.01 -0.01 0.02 0.00 0.05 13 1 -0.27 0.00 0.09 -0.09 -0.04 0.03 0.49 0.04 -0.14 14 1 -0.28 -0.05 0.13 -0.08 0.01 0.05 -0.42 -0.03 0.22 15 1 -0.28 0.05 0.13 -0.08 -0.01 0.05 0.42 -0.03 -0.22 16 1 -0.27 0.00 0.09 -0.09 0.04 0.03 -0.49 0.04 0.14 16 17 18 A A A Frequencies -- 984.3440 992.4936 1046.3531 Red. masses -- 1.4584 1.2844 1.0831 Frc consts -- 0.8325 0.7454 0.6987 IR Inten -- 4.6475 2.4861 1.3774 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.02 0.01 0.09 -0.04 0.03 0.00 -0.01 2 6 0.11 -0.02 -0.08 -0.03 0.03 0.02 -0.01 0.00 0.00 3 6 -0.11 -0.02 0.08 -0.03 -0.03 0.02 0.01 0.00 0.00 4 6 0.02 0.01 -0.02 0.01 -0.09 -0.04 -0.03 0.00 0.01 5 1 0.15 -0.02 -0.06 0.26 0.11 0.42 -0.27 0.06 0.16 6 1 -0.17 0.02 0.07 -0.29 -0.29 -0.06 -0.36 0.10 0.15 7 1 -0.49 0.05 0.42 0.02 -0.13 -0.12 -0.04 -0.02 0.01 8 1 0.49 0.04 -0.42 0.02 0.13 -0.12 0.04 -0.02 -0.01 9 1 -0.15 -0.02 0.06 0.26 -0.11 0.42 0.27 0.06 -0.16 10 1 0.17 0.02 -0.07 -0.29 0.29 -0.06 0.36 0.10 -0.15 11 6 -0.01 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 -0.03 12 6 0.01 0.00 0.00 0.00 0.01 0.00 -0.04 0.00 0.02 13 1 0.04 0.00 0.00 0.07 0.01 -0.03 -0.26 -0.12 0.11 14 1 0.01 0.02 0.00 0.12 0.03 -0.06 -0.32 -0.06 0.17 15 1 -0.01 0.02 0.00 0.12 -0.03 -0.06 0.32 -0.07 -0.17 16 1 -0.04 0.00 0.00 0.07 -0.01 -0.03 0.26 -0.12 -0.11 19 20 21 A A A Frequencies -- 1088.4997 1100.5853 1101.0961 Red. masses -- 1.5751 1.2081 1.3586 Frc consts -- 1.0996 0.8622 0.9705 IR Inten -- 0.1021 34.9052 0.3298 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.09 -0.05 0.06 -0.01 -0.04 -0.06 0.06 0.03 2 6 0.01 -0.06 0.08 0.00 -0.02 0.03 0.02 -0.04 0.01 3 6 -0.01 -0.06 -0.08 0.00 0.01 0.02 -0.02 -0.04 -0.02 4 6 -0.04 0.09 0.05 0.07 0.02 -0.05 0.05 0.06 -0.02 5 1 0.21 0.11 0.36 -0.23 0.04 0.12 0.41 0.00 0.00 6 1 -0.37 -0.22 -0.02 -0.32 0.03 0.09 0.27 -0.19 -0.16 7 1 0.01 -0.21 -0.02 0.01 -0.06 -0.01 0.00 -0.13 -0.04 8 1 -0.01 -0.21 0.02 0.01 0.03 0.00 0.00 -0.14 0.04 9 1 -0.21 0.11 -0.36 -0.30 -0.04 0.12 -0.36 0.01 -0.03 10 1 0.37 -0.22 0.02 -0.36 -0.07 0.12 -0.21 -0.18 0.14 11 6 -0.04 -0.01 0.01 0.05 0.01 -0.02 0.07 0.01 -0.02 12 6 0.04 -0.01 -0.01 0.04 0.00 -0.02 -0.08 0.02 0.03 13 1 0.20 0.01 -0.04 -0.38 -0.11 0.12 -0.27 -0.03 0.06 14 1 0.12 0.04 -0.06 -0.33 -0.10 0.16 -0.24 -0.09 0.12 15 1 -0.12 0.04 0.06 -0.29 0.08 0.14 0.30 -0.11 -0.15 16 1 -0.20 0.01 0.04 -0.32 0.10 0.10 0.34 -0.05 -0.09 22 23 24 A A A Frequencies -- 1170.6194 1208.3165 1268.0077 Red. masses -- 1.4780 1.1967 1.1693 Frc consts -- 1.1933 1.0294 1.1076 IR Inten -- 0.0805 0.2402 0.4081 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.02 0.05 0.01 -0.05 0.00 -0.06 2 6 0.00 0.00 0.00 -0.05 0.05 -0.03 0.01 -0.04 0.02 3 6 0.00 0.00 0.00 -0.05 -0.05 -0.03 -0.01 -0.04 -0.02 4 6 -0.01 0.00 0.00 0.02 -0.05 0.01 0.05 0.00 0.06 5 1 -0.01 0.00 0.02 0.04 0.06 0.11 0.00 -0.01 -0.05 6 1 -0.07 0.03 0.03 0.01 0.10 0.03 -0.12 -0.18 -0.10 7 1 -0.01 0.00 0.00 0.22 0.62 0.16 0.26 0.56 0.22 8 1 0.01 0.00 0.00 0.22 -0.62 0.16 -0.26 0.56 -0.22 9 1 0.01 0.00 -0.02 0.04 -0.06 0.11 0.00 -0.01 0.05 10 1 0.07 0.03 -0.03 0.01 -0.10 0.03 0.12 -0.18 0.10 11 6 0.05 0.00 0.14 0.01 0.00 0.00 0.01 0.00 0.00 12 6 -0.05 0.00 -0.14 0.01 0.00 0.00 -0.01 0.00 0.00 13 1 0.03 0.45 -0.15 -0.03 -0.01 0.01 -0.01 0.00 0.00 14 1 -0.13 -0.47 -0.10 -0.04 -0.01 0.02 -0.05 -0.02 0.02 15 1 0.13 -0.47 0.10 -0.04 0.01 0.02 0.05 -0.02 -0.02 16 1 -0.03 0.45 0.15 -0.03 0.01 0.01 0.01 0.00 0.00 25 26 27 A A A Frequencies -- 1353.6806 1370.8410 1393.0615 Red. masses -- 1.1968 1.2483 1.1026 Frc consts -- 1.2922 1.3821 1.2607 IR Inten -- 0.0221 0.4074 0.7270 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.04 0.04 0.00 0.04 -0.02 -0.02 -0.03 2 6 0.04 -0.02 0.04 -0.05 0.05 -0.05 -0.03 -0.03 -0.03 3 6 0.04 0.02 0.04 -0.05 -0.05 -0.05 0.03 -0.03 0.03 4 6 -0.02 0.02 -0.04 0.04 0.00 0.04 0.02 -0.02 0.03 5 1 -0.10 -0.03 -0.11 0.08 0.04 0.22 0.22 0.03 0.40 6 1 -0.16 -0.19 -0.06 0.15 0.36 0.14 0.13 0.40 0.10 7 1 0.09 0.13 0.10 -0.14 -0.18 -0.13 0.03 0.13 0.03 8 1 0.09 -0.13 0.10 -0.14 0.18 -0.13 -0.03 0.13 -0.03 9 1 -0.10 0.03 -0.11 0.08 -0.04 0.22 -0.22 0.03 -0.40 10 1 -0.16 0.19 -0.06 0.15 -0.36 0.14 -0.13 0.40 -0.10 11 6 -0.01 0.06 0.00 0.01 0.02 -0.01 0.00 -0.03 0.00 12 6 -0.01 -0.06 0.00 0.01 -0.02 -0.01 0.00 -0.03 0.00 13 1 -0.07 0.38 -0.17 -0.11 0.26 -0.12 -0.07 0.16 -0.09 14 1 0.08 0.39 0.16 -0.02 0.25 0.17 0.02 0.17 0.12 15 1 0.08 -0.39 0.16 -0.02 -0.25 0.17 -0.02 0.17 -0.12 16 1 -0.07 -0.38 -0.17 -0.11 -0.26 -0.12 0.07 0.16 0.09 28 29 30 A A A Frequencies -- 1395.6029 1484.0749 1540.6219 Red. masses -- 1.1157 1.8386 3.7963 Frc consts -- 1.2803 2.3859 5.3089 IR Inten -- 0.2971 0.9727 3.6758 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 0.08 0.08 0.11 0.06 -0.04 -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 -0.01 0.02 -0.06 -0.07 -0.05 0.01 -0.20 0.01 4 6 0.01 -0.01 0.01 0.08 -0.08 0.11 0.06 0.04 -0.01 5 1 0.10 0.01 0.17 -0.20 0.03 -0.43 -0.21 0.00 -0.09 6 1 0.08 0.17 0.04 -0.03 -0.42 -0.07 -0.19 0.02 0.08 7 1 0.02 0.06 0.02 -0.09 -0.07 -0.12 -0.12 -0.05 -0.06 8 1 -0.02 0.06 -0.02 -0.09 0.07 -0.12 -0.12 0.05 -0.05 9 1 -0.10 0.01 -0.17 -0.20 -0.03 -0.43 -0.21 0.00 -0.09 10 1 -0.08 0.17 -0.04 -0.03 0.42 -0.07 -0.19 -0.02 0.08 11 6 -0.01 0.06 0.00 0.02 -0.05 -0.01 -0.06 0.28 0.02 12 6 0.01 0.06 0.00 0.02 0.05 -0.01 -0.06 -0.28 0.02 13 1 0.16 -0.37 0.22 -0.08 0.04 -0.04 0.28 -0.12 0.18 14 1 -0.03 -0.36 -0.27 -0.05 0.04 0.10 0.08 -0.11 -0.33 15 1 0.03 -0.36 0.27 -0.05 -0.04 0.10 0.08 0.11 -0.33 16 1 -0.16 -0.37 -0.22 -0.08 -0.04 -0.04 0.28 0.12 0.18 31 32 33 A A A Frequencies -- 1689.7093 1720.4378 3144.6749 Red. masses -- 6.6525 8.8678 1.0978 Frc consts -- 11.1907 15.4647 6.3964 IR Inten -- 3.8892 0.0631 0.0031 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 -0.19 -0.20 -0.09 -0.15 -0.12 0.00 0.01 -0.01 2 6 0.23 0.21 0.22 0.13 0.43 0.12 0.00 0.00 0.00 3 6 -0.23 0.21 -0.22 0.13 -0.43 0.12 0.00 0.00 0.00 4 6 0.19 -0.19 0.20 -0.09 0.15 -0.12 0.00 0.01 0.01 5 1 0.04 -0.16 0.16 -0.08 -0.10 -0.03 -0.01 -0.09 0.01 6 1 -0.06 0.21 -0.09 -0.12 0.18 0.01 0.05 -0.06 0.17 7 1 -0.05 -0.36 0.01 -0.07 0.00 0.01 -0.05 0.04 -0.06 8 1 0.05 -0.36 -0.01 -0.07 0.00 0.01 0.05 0.04 0.06 9 1 -0.04 -0.16 -0.16 -0.08 0.10 -0.03 0.01 -0.08 -0.01 10 1 0.06 0.21 0.09 -0.12 -0.18 0.01 -0.05 -0.06 -0.16 11 6 0.01 0.01 -0.01 -0.02 -0.31 0.01 -0.02 0.00 -0.06 12 6 -0.01 0.01 0.01 -0.02 0.31 0.01 0.02 0.00 0.06 13 1 -0.01 -0.01 0.01 -0.03 0.03 -0.18 0.06 0.24 0.38 14 1 -0.05 -0.02 0.02 0.13 0.03 0.14 0.24 -0.26 0.34 15 1 0.05 -0.02 -0.02 0.13 -0.03 0.14 -0.25 -0.26 -0.34 16 1 0.01 -0.01 -0.01 -0.03 -0.03 -0.18 -0.06 0.24 -0.38 34 35 36 A A A Frequencies -- 3149.2305 3150.6909 3174.2109 Red. masses -- 1.0938 1.0914 1.1086 Frc consts -- 6.3913 6.3834 6.5811 IR Inten -- 3.0272 0.7820 7.6346 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.04 -0.01 0.03 -0.04 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 0.01 0.01 0.01 -0.01 -0.01 -0.02 0.00 0.00 0.00 4 6 -0.01 -0.04 -0.04 0.01 0.03 0.04 0.00 0.00 0.00 5 1 -0.04 -0.31 0.02 -0.04 -0.27 0.02 0.01 0.05 -0.01 6 1 0.16 -0.18 0.53 0.14 -0.15 0.45 0.00 0.00 -0.02 7 1 -0.14 0.13 -0.18 -0.19 0.17 -0.24 0.03 -0.03 0.04 8 1 -0.14 -0.13 -0.18 0.19 0.17 0.24 0.04 0.03 0.05 9 1 -0.04 0.30 0.02 0.04 -0.28 -0.02 0.01 -0.05 -0.01 10 1 0.16 0.18 0.52 -0.14 -0.16 -0.46 0.00 0.00 -0.01 11 6 0.00 0.00 0.00 0.01 0.00 0.02 0.03 -0.01 0.06 12 6 0.00 0.00 0.00 -0.01 0.00 -0.02 0.03 0.01 0.06 13 1 0.00 -0.02 -0.02 -0.02 -0.08 -0.12 -0.05 -0.22 -0.33 14 1 -0.02 0.03 -0.04 -0.08 0.08 -0.11 -0.28 0.30 -0.40 15 1 -0.02 -0.03 -0.03 0.08 0.08 0.11 -0.28 -0.30 -0.40 16 1 0.00 0.02 -0.02 0.02 -0.08 0.12 -0.05 0.22 -0.33 37 38 39 A A A Frequencies -- 3174.6049 3183.4682 3187.2624 Red. masses -- 1.0851 1.0858 1.0507 Frc consts -- 6.4431 6.4836 6.2886 IR Inten -- 12.3926 42.1848 18.2949 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.02 0.00 0.02 -0.02 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 0.03 0.02 0.03 -0.03 -0.02 -0.04 0.00 0.00 0.00 4 6 0.01 0.02 0.02 0.00 -0.02 -0.02 0.00 0.00 0.00 5 1 -0.03 -0.21 0.02 -0.01 -0.09 0.00 -0.01 -0.07 0.01 6 1 0.08 -0.08 0.25 0.07 -0.07 0.22 -0.02 0.03 -0.06 7 1 0.33 -0.29 0.42 0.35 -0.31 0.45 -0.04 0.04 -0.06 8 1 -0.33 -0.29 -0.42 0.35 0.31 0.45 -0.04 -0.04 -0.06 9 1 0.03 -0.21 -0.02 -0.01 0.09 0.00 -0.01 0.07 0.01 10 1 -0.08 -0.08 -0.26 0.07 0.07 0.22 -0.02 -0.03 -0.06 11 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.04 0.02 12 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.04 0.02 13 1 0.00 -0.02 -0.03 -0.01 -0.02 -0.04 -0.09 -0.28 -0.49 14 1 0.00 0.01 -0.01 0.05 -0.05 0.07 0.19 -0.18 0.29 15 1 0.00 0.00 0.00 0.05 0.05 0.07 0.19 0.18 0.29 16 1 0.00 -0.01 0.02 -0.01 0.02 -0.04 -0.09 0.28 -0.49 40 41 42 A A A Frequencies -- 3195.9252 3197.8760 3198.5867 Red. masses -- 1.0517 1.0549 1.0504 Frc consts -- 6.3293 6.3560 6.3320 IR Inten -- 2.2197 4.4359 40.6223 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.02 -0.01 -0.04 -0.02 -0.01 -0.02 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 -0.03 0.02 -0.01 0.04 -0.02 0.01 -0.02 0.01 5 1 0.05 0.46 -0.07 0.07 0.61 -0.09 0.04 0.36 -0.05 6 1 0.07 -0.11 0.25 0.08 -0.13 0.29 0.06 -0.09 0.21 7 1 0.01 -0.01 0.02 -0.02 0.02 -0.03 0.02 -0.02 0.03 8 1 -0.01 -0.01 -0.02 -0.02 -0.02 -0.03 -0.02 -0.02 -0.03 9 1 -0.05 0.46 0.07 0.06 -0.60 -0.09 -0.04 0.38 0.05 10 1 -0.07 -0.11 -0.25 0.08 0.12 0.29 -0.06 -0.09 -0.22 11 6 -0.01 0.03 0.01 0.00 0.01 0.00 0.01 -0.03 0.00 12 6 0.01 0.03 -0.01 0.00 -0.01 0.00 -0.01 -0.03 0.00 13 1 -0.05 -0.16 -0.29 -0.01 -0.02 -0.05 0.06 0.19 0.35 14 1 0.14 -0.14 0.21 0.04 -0.03 0.05 -0.19 0.18 -0.27 15 1 -0.14 -0.14 -0.21 0.05 0.04 0.06 0.18 0.18 0.27 16 1 0.05 -0.16 0.29 -0.01 0.03 -0.06 -0.06 0.19 -0.34 ------------------- - 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 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 412.36649 467.76978 735.40431 X 0.99964 0.00017 0.02692 Y -0.00017 1.00000 -0.00001 Z -0.02692 0.00001 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21004 0.18516 0.11778 Rotational constants (GHZ): 4.37655 3.85818 2.45408 1 imaginary frequencies ignored. Zero-point vibrational energy 371822.5 (Joules/Mol) 88.86770 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.73 354.89 391.84 560.52 607.32 (Kelvin) 727.87 905.88 986.12 1049.59 1175.10 1260.84 1318.05 1328.28 1350.10 1416.25 1427.98 1505.47 1566.11 1583.49 1584.23 1684.26 1738.50 1824.38 1947.64 1972.33 2004.30 2007.96 2135.25 2216.61 2431.11 2475.32 4524.48 4531.03 4533.14 4566.98 4567.54 4580.29 4585.75 4598.22 4601.02 4602.05 Zero-point correction= 0.141620 (Hartree/Particle) Thermal correction to Energy= 0.147797 Thermal correction to Enthalpy= 0.148741 Thermal correction to Gibbs Free Energy= 0.112359 Sum of electronic and zero-point Energies= 0.253274 Sum of electronic and thermal Energies= 0.259452 Sum of electronic and thermal Enthalpies= 0.260396 Sum of electronic and thermal Free Energies= 0.224014 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.744 23.887 76.573 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.967 17.925 10.991 Vibration 1 0.617 1.906 2.709 Vibration 2 0.661 1.768 1.754 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 0.644 Q Log10(Q) Ln(Q) Total Bot 0.208242D-51 -51.681431 -119.000893 Total V=0 0.287718D+14 13.458967 30.990416 Vib (Bot) 0.528450D-64 -64.276996 -148.003253 Vib (Bot) 1 0.137899D+01 0.139561 0.321350 Vib (Bot) 2 0.792510D+00 -0.100995 -0.232550 Vib (Bot) 3 0.708773D+00 -0.149493 -0.344220 Vib (Bot) 4 0.460974D+00 -0.336324 -0.774414 Vib (Bot) 5 0.415305D+00 -0.381632 -0.878741 Vib (Bot) 6 0.323172D+00 -0.490566 -1.129570 Vib (V=0) 0.730133D+01 0.863402 1.988057 Vib (V=0) 1 0.196684D+01 0.293768 0.676426 Vib (V=0) 2 0.143705D+01 0.157473 0.362596 Vib (V=0) 3 0.136739D+01 0.135891 0.312901 Vib (V=0) 4 0.118007D+01 0.071908 0.165575 Vib (V=0) 5 0.114998D+01 0.060692 0.139748 Vib (V=0) 6 0.109535D+01 0.039552 0.091073 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134824D+06 5.129767 11.811726 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028652 -0.000014621 0.000001310 2 6 0.000001218 0.000037969 -0.000021311 3 6 0.000003616 -0.000032688 -0.000021948 4 6 -0.000044096 0.000006085 -0.000006239 5 1 0.000002249 -0.000002736 0.000001427 6 1 -0.000009386 0.000006592 0.000001365 7 1 0.000003972 0.000000882 0.000002052 8 1 0.000004237 -0.000001042 0.000002272 9 1 0.000007548 0.000005645 0.000005825 10 1 -0.000011028 -0.000006295 -0.000001089 11 6 0.000035514 0.000045345 0.000016129 12 6 0.000012712 -0.000044681 0.000012209 13 1 0.000009061 0.000000933 -0.000003525 14 1 0.000000063 0.000001127 0.000006670 15 1 0.000002855 0.000000036 0.000007687 16 1 0.000010116 -0.000002550 -0.000002834 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045345 RMS 0.000016586 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 --- -0.35529 0.00160 0.00704 0.00978 0.01280 Eigenvalues --- 0.01392 0.02327 0.02439 0.02671 0.03142 Eigenvalues --- 0.03318 0.03540 0.03706 0.04009 0.05434 Eigenvalues --- 0.06451 0.06515 0.07123 0.08943 0.10267 Eigenvalues --- 0.11183 0.12472 0.13680 0.15351 0.15544 Eigenvalues --- 0.16690 0.19387 0.25936 0.29740 0.34690 Eigenvalues --- 0.44192 0.57246 0.59249 0.72315 0.76315 Eigenvalues --- 0.84051 0.85905 0.88517 1.11393 1.18745 Eigenvalues --- 1.39587 1.41830 Eigenvalue 1 is -3.55D-01 should be greater than 0.000000 Eigenvector: X1 X4 X11 X12 Y12 1 0.43584 0.43578 -0.43217 -0.43216 0.17235 Y11 Z12 Z11 Z1 Z4 1 -0.17190 -0.16962 -0.16949 0.12855 0.12839 Angle between quadratic step and forces= 73.54 degrees. Linear search not attempted -- first point. TrRot= -0.000019 0.000002 -0.000017 0.000001 0.000007 0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.72372 -0.00003 0.00000 0.00005 0.00004 0.72376 Y1 -2.67268 -0.00001 0.00000 -0.00013 -0.00012 -2.67280 Z1 0.96814 0.00000 0.00000 -0.00011 -0.00013 0.96800 X2 2.37130 0.00000 0.00000 -0.00013 -0.00015 2.37114 Y2 -1.32151 0.00004 0.00000 0.00011 0.00011 -1.32140 Z2 -0.54152 -0.00002 0.00000 -0.00026 -0.00029 -0.54181 X3 2.37251 0.00000 0.00000 -0.00020 -0.00023 2.37229 Y3 1.31933 -0.00003 0.00000 0.00000 0.00001 1.31934 Z3 -0.54175 -0.00002 0.00000 -0.00008 -0.00011 -0.54187 X4 0.72645 -0.00004 0.00000 -0.00035 -0.00037 0.72608 Y4 2.67234 0.00001 0.00000 -0.00013 -0.00012 2.67222 Z4 0.96786 -0.00001 0.00000 0.00007 0.00004 0.96790 X5 0.51199 0.00000 0.00000 0.00040 0.00040 0.51238 Y5 -4.72093 0.00000 0.00000 -0.00018 -0.00018 -4.72111 Z5 0.69968 0.00000 0.00000 0.00000 -0.00002 0.69966 X6 0.16823 -0.00001 0.00000 -0.00008 -0.00008 0.16815 Y6 -1.97913 0.00001 0.00000 -0.00007 -0.00007 -1.97919 Z6 2.84893 0.00000 0.00000 -0.00016 -0.00018 2.84875 X7 3.48193 0.00000 0.00000 -0.00008 -0.00011 3.48182 Y7 -2.31230 0.00000 0.00000 0.00021 0.00021 -2.31208 Z7 -1.99765 0.00000 0.00000 -0.00029 -0.00033 -1.99798 X8 3.48392 0.00000 0.00000 -0.00007 -0.00010 3.48382 Y8 2.30881 0.00000 0.00000 0.00018 0.00019 2.30900 Z8 -1.99818 0.00000 0.00000 0.00016 0.00011 -1.99807 X9 0.51626 0.00001 0.00000 0.00023 0.00021 0.51647 Y9 4.72066 0.00001 0.00000 0.00004 0.00004 4.72071 Z9 0.69880 0.00001 0.00000 0.00071 0.00069 0.69948 X10 0.17047 -0.00001 0.00000 -0.00061 -0.00061 0.16987 Y10 1.97969 -0.00001 0.00000 -0.00052 -0.00052 1.97917 Z10 2.84883 0.00000 0.00000 -0.00014 -0.00016 2.84867 X11 -2.75106 0.00004 0.00000 0.00033 0.00031 -2.75076 Y11 1.30776 0.00005 0.00000 0.00017 0.00017 1.30793 Z11 -0.47605 0.00002 0.00000 -0.00019 -0.00019 -0.47624 X12 -2.75188 0.00001 0.00000 0.00001 -0.00001 -2.75189 Y12 -1.30556 -0.00004 0.00000 0.00001 0.00000 -1.30555 Z12 -0.47652 0.00001 0.00000 0.00033 0.00033 -0.47619 X13 -2.45781 0.00001 0.00000 0.00069 0.00065 -2.45716 Y13 2.34729 0.00000 0.00000 -0.00032 -0.00032 2.34697 Z13 -2.25129 0.00000 0.00000 -0.00043 -0.00043 -2.25172 X14 -3.78002 0.00000 0.00000 0.00006 0.00004 -3.77998 Y14 2.34709 0.00000 0.00000 0.00050 0.00050 2.34759 Z14 1.00167 0.00001 0.00000 -0.00059 -0.00058 1.00110 X15 -3.78207 0.00000 0.00000 0.00006 0.00005 -3.78201 Y15 -2.34474 0.00000 0.00000 0.00047 0.00047 -2.34427 Z15 1.00048 0.00001 0.00000 0.00069 0.00070 1.00119 X16 -2.45915 0.00001 0.00000 -0.00001 -0.00004 -2.45919 Y16 -2.34454 0.00000 0.00000 -0.00038 -0.00038 -2.34492 Z16 -2.25217 0.00000 0.00000 0.00054 0.00054 -2.25163 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000702 0.001800 YES RMS Displacement 0.000314 0.001200 YES Predicted change in Energy=-5.331683D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-290|Freq|RAM1|ZDO|C6H10|MKN112|16-Oct-2015| 0||# freq ram1 geom=connectivity||Title Card Required||0,1|C,0.3829785 ,-1.41431888,0.51231713|C,1.25483703,-0.69931492,-0.28656155|C,1.25547 998,0.69815901,-0.28668386|C,0.38441868,1.4141405,0.51216944|H,0.27093 18,-2.49821114,0.37025534|H,0.08902378,-1.04730786,1.50758884|H,1.8425 5707,-1.22361469,-1.05711188|H,1.84361357,1.22176847,-1.05739209|H,0.2 7319175,2.49806827,0.36978732|H,0.09021088,1.04760556,1.50753745|C,-1. 45580055,0.69203742,-0.25191694|C,-1.45623062,-0.69087141,-0.25216276| H,-1.3006167,1.24213273,-1.19133125|H,-2.00030169,1.24202823,0.5300624 2|H,-2.00138288,-1.2407818,0.52943366|H,-1.30132567,-1.24067814,-1.191 79845||Version=EM64W-G09RevD.01|State=1-A|HF=0.1116547|RMSD=6.338e-009 |RMSF=1.659e-005|ZeroPoint=0.1416197|Thermal=0.1477972|Dipole=-0.21494 75,0.0000375,0.0497083|DipoleDeriv=-0.0035662,0.0285935,0.0365235,-0.0 097548,-0.0431486,-0.0024731,0.0503758,-0.0549741,-0.051657,-0.2163249 ,0.1231401,-0.1022755,-0.0267191,-0.1391425,-0.0567993,-0.0402091,0.10 09141,-0.1513685,-0.2162557,-0.1229942,-0.1021795,0.0268232,-0.1390786 ,0.056898,-0.0403697,-0.1008374,-0.1513071,-0.0036699,-0.0286981,0.036 4752,0.0095943,-0.0431773,0.0023913,0.0504442,0.0548088,-0.0517175,0.0 607818,0.0262108,0.0262331,-0.0125581,0.1121932,-0.0260835,0.0143921,0 .0237697,0.0289311,0.062411,0.0147602,0.0049983,-0.009146,-0.0125276,0 .013772,0.0147764,-0.0463206,0.0847752,0.1403792,-0.0413096,0.013218,- 0.0423013,0.0594899,0.0252098,-0.0012948,0.0228467,0.1047389,0.1404327 ,0.0412224,0.0131858,0.04221,0.0593937,-0.0252124,-0.001302,-0.0228375 ,0.1047352,0.0607402,-0.0261455,0.0262648,0.0126267,0.1122277,0.026055 5,0.0143377,-0.0237785,0.0289259,0.0624234,-0.0148078,0.0050042,0.0090 963,-0.0125067,-0.013755,0.0148602,0.046351,0.0848001,-0.1983961,0.119 2452,-0.0139942,-0.0834052,-0.0727152,-0.0543241,-0.0678509,-0.0259585 ,-0.1159632,-0.1982979,-0.1191482,-0.0139015,0.0836495,-0.0727311,0.05 43626,-0.0677062,0.0260692,-0.1159194,0.0505098,0.0166288,0.0046773,-0 .0035399,0.046601,-0.0199427,0.0707816,-0.0490793,0.0601421,0.1041434, 0.0041642,0.0305663,-0.0225577,0.0492599,0.0194791,-0.0409408,0.051414 2,0.0403485,0.1041608,-0.0042335,0.0305518,0.0224987,0.0492927,-0.0195 02,-0.040938,-0.0513982,0.0403451,0.0504593,-0.016628,0.0046582,0.0034 831,0.0465655,0.0199236,0.0707725,0.0490102,0.060148|Polar=66.7729801, 0.0030201,74.3591947,-8.3861295,0.004003,41.0273045|HyperPolar=31.6621 126,-0.0255422,4.1488257,-0.0120815,1.2783522,0.014333,1.6949205,9.800 7197,-0.0009993,4.6892362|PG=C01 [X(C6H10)]|NImag=1||0.21736136,0.1838 5501,0.64811720,-0.25862810,-0.04149200,0.56497473,-0.18323174,-0.1563 4496,0.17584280,0.43731333,-0.02596029,-0.19055099,0.12151350,0.037707 12,0.77325249,0.12500868,0.13606799,-0.22611105,-0.29819087,-0.0056174 8,0.47447084,0.03720822,-0.02892770,0.00294653,-0.07974792,-0.04516649 ,0.01762068,0.43717034,-0.13691408,-0.06341341,0.03429242,0.04489790,- 0.37729303,-0.04768848,-0.03745443,0.77333711,-0.03303407,0.02810879,0 .00640395,0.01765854,0.04772780,-0.08859537,-0.29817664,0.00586543,0.4 7453666,-0.11720082,-0.00236144,0.00744119,0.03736237,0.13680300,-0.03 307623,-0.18303510,0.02598190,0.12488621,0.21704291,0.00246716,-0.0047 7304,-0.00333451,0.02882968,-0.06357861,-0.02806902,0.15636028,-0.1907 8173,-0.13621968,-0.18352802,0.64847786,0.00746813,0.00332679,-0.00398 431,0.00290163,-0.03430603,0.00642159,0.17569200,-0.12168930,-0.226107 34,-0.25849305,0.04172671,0.56504289,-0.03691394,-0.02488752,-0.002201 18,-0.00293501,-0.02653399,0.00209809,0.00077963,0.00033066,0.00597863 ,0.00177800,0.00076945,-0.00026280,0.04012809,-0.03061604,-0.30752307, -0.03671601,-0.00957784,-0.02460606,0.00444361,-0.00203350,-0.00062274 ,-0.00007174,-0.00055884,-0.00009790,0.00006513,0.03764011,0.35246312, -0.00150604,-0.03888415,-0.04380231,0.00516521,0.01875048,0.00225546,0 .00320349,0.00141282,0.00133876,0.00089032,0.00016152,-0.00013286,-0.0 0522834,0.03949103,0.04796033,-0.03226955,0.02302428,0.06196884,-0.015 25122,-0.01242771,0.03068765,-0.00588525,0.01160766,0.00302439,0.01169 409,-0.00061161,-0.00072693,0.00527146,0.00033890,0.00135749,0.0598512 0,0.01828620,-0.06998483,-0.08213022,-0.00388962,0.01241173,0.01162422 ,0.00181774,-0.00434166,-0.00069569,-0.00404729,-0.00168507,0.00207140 ,0.00578359,-0.01511582,-0.02553744,-0.02262072,0.08190832,0.08134642, -0.08426527,-0.26105494,0.01156563,-0.00903048,-0.02062109,-0.00261727 ,0.00634794,0.00134795,0.00640135,0.00032559,-0.00004008,0.00304871,-0 .00925686,-0.00611938,-0.08212505,0.09152693,0.29917876,-0.00894454,0. 00449865,0.02461017,-0.11958542,0.06372507,0.10040271,0.00165453,0.010 02873,0.00424171,0.00618535,-0.00058828,0.00208099,-0.00156434,0.00013 337,-0.00072689,0.00160609,-0.00228180,0.00187080,0.12528527,-0.007907 94,0.00734797,0.01013876,0.06774598,-0.09792140,-0.09090427,0.01761263 ,-0.02925495,-0.02338004,-0.00122845,-0.00348579,0.00066130,-0.0001270 6,0.00009553,0.00057719,-0.00153484,-0.00089722,0.00086195,-0.07565068 ,0.12500456,0.02537359,-0.00323715,-0.01923043,0.09810889,-0.09508699, -0.16992927,0.00384445,-0.00506621,0.00076047,0.00469996,-0.00011523,0 .00184636,-0.00118683,0.00058647,-0.00077116,0.00371890,-0.00016173,0. 00074829,-0.12968854,0.10211336,0.18860476,0.00619095,0.00057978,0.002 08115,0.00162859,-0.01006057,0.00426559,-0.11969063,-0.06367033,0.1004 9407,-0.00893248,-0.00447951,0.02459928,-0.00000328,0.00005957,-0.0001 6257,-0.00050435,-0.00009390,-0.00009916,-0.00072907,0.00013273,-0.001 02757,0.12539941,0.00122118,-0.00348747,-0.00066177,-0.01763938,-0.029 22501,0.02338270,-0.06769656,-0.09776249,0.09080335,0.00792700,0.00734 343,-0.01016791,-0.00072108,-0.00022314,0.00028603,0.00004415,0.000070 49,-0.00009335,-0.00013286,-0.00075958,0.00013598,0.07561453,0.1248248 0,0.00470177,0.00011192,0.00184654,0.00385161,0.00506616,0.00075479,0. 09820040,0.09499074,-0.16997932,0.02537740,0.00320735,-0.01923681,-0.0 0011114,0.00003785,-0.00009499,-0.00044124,-0.00015995,-0.00009418,-0. 00102743,-0.00013494,-0.00037438,-0.12978974,-0.10198636,0.18866737,0. 00177616,-0.00077102,-0.00026208,0.00078348,-0.00032914,0.00597780,-0. 00290078,0.02651032,0.00208676,-0.03687409,0.02468306,-0.00217935,-0.0 0008510,0.00011248,-0.00009150,-0.00006654,0.00001590,-0.00013334,-0.0 0000254,0.00072058,-0.00011122,-0.00156477,0.00012839,-0.00118750,0.04 006234,0.00055715,-0.00009766,-0.00006447,0.00203378,-0.00062407,0.000 06682,0.00956091,-0.02464372,-0.00443987,0.03040932,-0.30755352,0.0367 9653,-0.00011251,-0.00004090,-0.00013470,-0.00005907,0.00012000,0.0000 2593,-0.00005986,-0.00022386,-0.00003777,-0.00013235,0.00009529,-0.000 58583,-0.03740448,0.35250638,0.00088848,-0.00016213,-0.00013236,0.0032 0249,-0.00141384,0.00133697,0.00514883,-0.01875420,0.00225933,-0.00148 677,0.03896496,-0.04382214,-0.00009126,0.00013469,-0.00001304,0.000034 08,-0.00009872,-0.00006863,-0.00016282,-0.00028614,-0.00009494,-0.0007 2735,-0.00057658,-0.00077067,-0.00524832,-0.03957477,0.04798440,0.0117 0094,0.00059813,-0.00072741,-0.00589908,-0.01160767,0.00302738,-0.0152 3074,0.01246255,0.03067325,-0.03229862,-0.02303939,0.06202793,-0.00006 666,0.00005930,0.00003410,-0.00087567,0.00055804,-0.00062519,-0.000503 92,-0.00004366,-0.00044088,0.00161054,0.00153289,0.00371889,0.00526738 ,-0.00035371,0.00137770,0.05987484,0.00403746,-0.00168937,-0.00207010, -0.00181771,-0.00433157,0.00069421,0.00391626,0.01239746,-0.01165972,- 0.01829644,-0.06991357,0.08203647,-0.00001574,0.00011995,0.00009865,-0 .00056083,-0.00281366,0.00078498,0.00009451,0.00007050,0.00016045,0.00 228015,-0.00090093,0.00015873,-0.00579796,-0.01510113,0.02553869,0.022 61454,0.08182752,0.00639951,-0.00033124,-0.00003832,-0.00262272,-0.006 34317,0.00134846,0.01157328,0.00901231,-0.02062576,0.08140565,0.084154 62,-0.26110919,-0.00013352,-0.00002581,-0.00006874,-0.00062580,-0.0007 8453,-0.00025406,-0.00009883,0.00009339,-0.00009401,0.00186968,-0.0008 6366,0.00074800,0.00305739,0.00925651,-0.00612834,-0.08219886,-0.09141 126,0.29923156,0.07632967,0.00587410,-0.00270473,-0.03064277,-0.065477 06,0.02471902,-0.05282327,0.07635902,0.03319028,0.09980005,0.00742431, -0.00225362,-0.00250721,0.00062720,-0.00129475,-0.00796035,0.00273332, -0.00472990,-0.00208764,0.00024294,-0.00198197,-0.00271895,-0.00021467 ,-0.00246312,-0.00391845,-0.00344826,-0.00166710,-0.01719806,-0.004976 93,-0.01520155,0.15446539,0.11759205,-0.00808047,0.00080704,-0.0332042 9,-0.08683177,0.03402023,-0.04221344,0.08908039,0.03837344,0.12800331, -0.00690805,0.00071281,-0.00207638,0.00049000,-0.00103803,-0.01061574, 0.00305938,-0.00637200,-0.00314382,0.00054940,-0.00249884,-0.00330288, -0.00046435,-0.00331478,-0.00895325,-0.00453749,-0.00428059,-0.0134619 2,-0.00286835,-0.00930761,-0.14602736,0.71056685,0.03013348,0.00271313 ,-0.00093156,-0.00871826,-0.02713893,0.01066723,-0.01429557,0.02882199 ,0.01405725,0.04025984,0.00300094,-0.01247267,-0.00105864,0.00031160,- 0.00053896,-0.00354237,0.00128336,-0.00207534,-0.00103610,0.00020853,- 0.00077227,-0.00098669,-0.00014085,-0.00118511,-0.00089684,-0.00080202 ,0.00014151,-0.01389764,-0.00357964,-0.01177012,-0.16744232,-0.0559857 0,0.50481269,0.09977218,-0.00753884,-0.00221429,-0.05288817,-0.0762503 4,0.03317666,-0.03055904,0.06545185,0.02468742,0.07624201,-0.00594850, -0.00272231,-0.00391146,0.00344975,-0.00166704,-0.01718494,0.00498776, -0.01520281,-0.00271457,0.00021642,-0.00245979,-0.00208770,-0.00024114 ,-0.00198150,-0.00250527,-0.00062471,-0.00129264,-0.00795659,-0.002725 03,-0.00472379,-0.11480972,-0.08556598,-0.01274004,0.15469721,-0.12814 352,-0.00678078,-0.00074908,0.04235173,0.08910534,-0.03841804,0.033144 15,-0.08692491,-0.03402834,-0.11764080,-0.00796170,-0.00077726,0.00895 848,-0.00454998,0.00428786,0.01347203,-0.00288133,0.00932260,0.0033025 7,-0.00046686,0.00331596,0.00314850,0.00054730,0.00250196,0.00207750,0 .00048867,0.00103751,0.01062657,0.00305461,0.00637402,0.08537197,-0.42 706209,0.03343632,0.14649521,0.71028023,0.04028699,-0.00304706,-0.0124 6311,-0.01432949,-0.02881028,0.01406428,-0.00869190,0.02714992,0.01066 327,0.03012601,-0.00273849,-0.00093851,-0.00089903,0.00080487,0.000140 06,-0.01390150,0.00359108,-0.01178154,-0.00098595,0.00014153,-0.001184 70,-0.00103722,-0.00020780,-0.00077275,-0.00105772,-0.00031062,-0.0005 3805,-0.00354254,-0.00127943,-0.00207414,-0.01275703,-0.03359538,-0.08 516778,-0.16744237,0.05624834,0.50475608,-0.01082705,0.00034846,0.0000 7280,0.00344165,0.00839168,-0.00308263,0.00282085,-0.00870452,-0.00488 188,-0.02086002,-0.00082999,-0.01012333,0.00024202,-0.00005900,0.00012 119,0.00104331,-0.00026492,0.00058201,0.00025734,-0.00005400,0.0001765 5,0.00039402,0.00002175,0.00026813,-0.00007298,-0.00015872,-0.00023893 ,0.00051037,0.00013588,0.00045882,-0.02878463,-0.00241260,0.03952455,0 .01249268,-0.01347452,0.00273334,0.03869700,-0.00184067,-0.00048372,0. 00007052,0.00021591,0.00138899,-0.00053963,0.00086993,-0.00119978,-0.0 0065366,-0.00246187,0.00096376,-0.00041337,0.00014233,-0.00003291,0.00 008419,0.00013001,-0.00003692,0.00006902,0.00009443,-0.00003883,0.0000 1511,0.00003794,0.00001949,0.00005234,-0.00034543,-0.00018766,-0.00034 216,0.00006356,-0.00005891,0.00009735,-0.01533370,-0.10255969,0.115422 03,-0.00480984,-0.03116978,0.02900871,0.02101521,0.12990378,-0.0042668 2,0.00006409,0.00009529,0.00174418,0.00369353,-0.00144867,0.00139795,- 0.00405244,-0.00175554,-0.01358375,-0.00077375,-0.00710638,0.00006096, 0.00001899,0.00004948,0.00046716,-0.00016687,0.00020844,0.00007586,-0. 00000749,0.00016698,0.00009535,-0.00000525,0.00014296,-0.00018463,-0.0 0031227,-0.00018933,0.00042817,0.00009734,0.00022324,0.04334650,0.1252 8185,-0.23928517,0.00388500,0.00449856,-0.00010249,-0.04137005,-0.1347 0922,0.27195358,-0.01087819,0.00010779,0.00029577,0.00302038,0.0091787 2,-0.00335625,0.00379567,-0.00931244,-0.00439327,-0.02920699,-0.001072 03,0.00161788,0.00025209,-0.00005079,0.00011847,0.00104857,-0.00031770 ,0.00061136,0.00035677,-0.00008451,0.00026118,0.00039320,0.00001781,0. 00044520,-0.00039236,-0.00031660,0.00002436,-0.00102684,0.00053038,-0. 00035189,-0.08933683,0.08531494,0.10546881,0.00970149,-0.00665283,0.00 649666,0.00017496,0.00188191,0.00832617,0.11144272,-0.00177044,-0.0004 8904,-0.00008426,0.00025048,0.00141095,-0.00040373,0.00068067,-0.00139 364,-0.00068049,-0.00262951,0.00092936,-0.00005468,0.00014674,-0.00001 979,0.00009909,0.00011588,-0.00000175,0.00005442,0.00007741,-0.0000443 1,0.00000692,0.00005873,0.00000557,0.00007747,-0.00035805,-0.00014728, -0.00000372,0.00023839,0.00024659,0.00020369,0.06909540,-0.10220067,-0 .09292930,0.01699698,-0.03105415,-0.02442329,-0.00411069,0.00674252,0. 00694363,-0.07875818,0.12928815,-0.00468443,0.00014886,0.00001809,0.00 097551,0.00358980,-0.00122569,0.00144063,-0.00335458,-0.00163074,-0.00 589402,-0.00008535,0.00152403,0.00013919,-0.00006463,0.00005631,0.0004 1852,-0.00010547,0.00028869,0.00017703,-0.00005405,0.00002471,0.000171 67,0.00003395,0.00015699,0.00003059,0.00007118,-0.00007000,-0.00074176 ,0.00015874,0.00011475,0.10144514,-0.09092311,-0.17748080,0.00590507,- 0.01264452,0.00210215,0.01517541,-0.00796963,-0.02383674,-0.11485405,0 .11081654,0.19932504,-0.02923111,0.00109559,0.00160899,0.00380762,0.00 931384,-0.00439722,0.00301378,-0.00918736,-0.00335768,-0.01088400,-0.0 0009840,0.00029841,-0.00039254,0.00031747,0.00002463,-0.00102530,-0.00 053037,-0.00035135,0.00039317,-0.00001812,0.00044524,0.00035736,0.0000 8428,0.00026161,0.00025197,0.00005059,0.00011829,0.00104951,0.00031701 ,0.00061164,0.00969732,0.00663259,0.00651368,-0.08949523,-0.08540662,0 .10553210,0.00333516,0.00083898,0.00074630,-0.00268179,-0.00037454,-0. 00145712,0.11163324,0.00265411,0.00092776,0.00005434,-0.00068593,-0.00 140218,0.00068478,-0.00025225,0.00142052,0.00040690,0.00178117,-0.0004 9093,0.00008367,0.00035904,-0.00014814,0.00000384,-0.00023822,0.000247 00,-0.00020393,-0.00005903,0.00000566,-0.00007784,-0.00007787,-0.00004 431,-0.00000723,-0.00014710,-0.00001978,-0.00009920,-0.00011710,-0.000 00213,-0.00005506,-0.01703305,-0.03106392,0.02440193,-0.06917222,-0.10 215438,0.09285387,-0.00034549,-0.00306485,-0.00065086,0.00037692,-0.00 020723,0.00027203,0.07884684,0.12925654,-0.00590685,0.00009078,0.00152 390,0.00144561,0.00335800,-0.00163352,0.00097439,-0.00359579,-0.001227 33,-0.00469083,-0.00014538,0.00001903,0.00003074,-0.00007116,-0.000069 61,-0.00074202,-0.00015876,0.00011452,0.00017184,-0.00003410,0.0001571 5,0.00017735,0.00005390,0.00002501,0.00013920,0.00006454,0.00005622,0. 00041918,0.00010526,0.00028910,0.00591266,0.01263672,0.00211802,0.1015 0708,0.09084084,-0.17733338,0.00175250,-0.00011232,0.00073533,-0.00145 829,-0.00027131,-0.00010270,-0.11492126,-0.11073169,0.19916061,-0.0208 4449,0.00084955,-0.01013043,0.00282489,0.00869333,-0.00488108,0.003430 71,-0.00838697,-0.00307773,-0.01081461,-0.00033809,0.00007516,-0.00007 167,0.00015772,-0.00023782,0.00050868,-0.00013589,0.00045796,0.0003935 6,-0.00002200,0.00026778,0.00025722,0.00005369,0.00017641,0.00024165,0 .00005869,0.00012091,0.00104284,0.00026410,0.00058115,0.01249590,0.013 43599,0.00271451,-0.02879244,0.00236838,0.03947007,-0.00286472,-0.0004 9883,-0.00116834,0.00333734,0.00034045,0.00175237,0.00017105,0.0041104 7,0.01518848,0.03868401,0.00248184,0.00096094,0.00042467,-0.00087377,- 0.00120566,0.00065770,-0.00021737,0.00139587,0.00054195,0.00184797,-0. 00048450,-0.00007108,0.00034440,-0.00018768,0.00034195,-0.00006378,-0. 00005873,-0.00009758,-0.00003827,0.00001951,-0.00005260,-0.00009467,-0 .00003876,-0.00001532,-0.00014232,-0.00003281,-0.00008416,-0.00013091, -0.00003710,-0.00006947,0.00478302,-0.03116927,-0.02902318,0.01527825, -0.10247016,-0.11538622,0.00050132,-0.00018543,0.00008027,-0.00084353, -0.00306528,0.00010999,-0.00188162,0.00674036,0.00797074,-0.02095043,0 .12981876,-0.01358193,0.00078647,-0.00711429,0.00140053,0.00404936,-0. 00175619,0.00174002,-0.00369398,-0.00144748,-0.00426446,-0.00006011,0. 00009620,-0.00018351,0.00031182,-0.00018903,0.00042741,-0.00009746,0.0 0022319,0.00009517,0.00000518,0.00014281,0.00007591,0.00000745,0.00016 694,0.00006082,-0.00001906,0.00004939,0.00046720,0.00016650,0.00020820 ,0.00388332,-0.00451519,-0.00011723,0.04328619,-0.12524761,-0.23936970 ,-0.00116885,-0.00007962,0.00014925,0.00074806,0.00064907,0.00073617,0 .00832389,-0.00693561,-0.02383212,-0.04130978,0.13467268,0.27205412||0 .00002865,0.00001462,-0.00000131,-0.00000122,-0.00003797,0.00002131,-0 .00000362,0.00003269,0.00002195,0.00004410,-0.00000608,0.00000624,-0.0 0000225,0.00000274,-0.00000143,0.00000939,-0.00000659,-0.00000136,-0.0 0000397,-0.00000088,-0.00000205,-0.00000424,0.00000104,-0.00000227,-0. 00000755,-0.00000565,-0.00000582,0.00001103,0.00000630,0.00000109,-0.0 0003551,-0.00004534,-0.00001613,-0.00001271,0.00004468,-0.00001221,-0. 00000906,-0.00000093,0.00000353,-0.00000006,-0.00000113,-0.00000667,-0 .00000286,-0.00000004,-0.00000769,-0.00001012,0.00000255,0.00000283||| @ TIME GOES, YOU SAY? AH NO! ALAS, TIME STAYS, WE GO. -- A. DOBSON (1840-1921) Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 16 17:56:08 2015.