Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1748. 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 03-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 3\Xylenepr 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 -2.99797 -0.93118 -0.16241 C -1.72486 -1.48983 -0.04069 C -0.60532 -0.66521 0.16369 C -0.7794 0.73127 0.22367 C -2.0602 1.28434 0.09776 C -3.16861 0.45579 -0.08691 H 0.96988 -1.33991 1.43933 H -3.86156 -1.57718 -0.3153 H -1.6016 -2.56975 -0.09642 C 0.73767 -1.26643 0.35337 H -2.1927 2.36485 0.14192 H -4.16328 0.88836 -0.17755 H 0.23413 2.67069 0.09523 O 1.41814 1.21126 -0.5799 S 2.08737 -0.32507 -0.47304 O 3.15767 -0.32512 0.52728 C 0.42661 1.61456 0.37251 H 0.85368 1.5822 1.39332 H 0.78961 -2.30725 -0.0168 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 -2.997966 -0.931182 -0.162412 2 6 0 -1.724863 -1.489827 -0.040693 3 6 0 -0.605322 -0.665209 0.163690 4 6 0 -0.779400 0.731273 0.223673 5 6 0 -2.060203 1.284342 0.097763 6 6 0 -3.168610 0.455790 -0.086912 7 1 0 0.969879 -1.339908 1.439327 8 1 0 -3.861564 -1.577177 -0.315304 9 1 0 -1.601598 -2.569751 -0.096419 10 6 0 0.737670 -1.266434 0.353372 11 1 0 -2.192703 2.364848 0.141918 12 1 0 -4.163277 0.888362 -0.177551 13 1 0 0.234129 2.670691 0.095233 14 8 0 1.418139 1.211264 -0.579902 15 16 0 2.087369 -0.325065 -0.473043 16 8 0 3.157665 -0.325123 0.527278 17 6 0 0.426614 1.614561 0.372511 18 1 0 0.853678 1.582200 1.393324 19 1 0 0.789610 -2.307245 -0.016803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395597 0.000000 3 C 2.429368 1.405396 0.000000 4 C 2.799081 2.428389 1.408568 0.000000 5 C 2.419842 2.797791 2.433470 1.400784 0.000000 6 C 1.399468 2.423214 2.808894 2.425011 1.396127 7 H 4.298420 3.078079 2.136288 2.971125 4.227041 8 H 1.089260 2.156046 3.415294 3.888338 3.406438 9 H 2.153859 1.088364 2.165064 3.416903 3.886137 10 C 3.785948 2.503849 1.483603 2.511803 3.794718 11 H 3.406593 3.887254 3.420745 2.161637 1.089495 12 H 2.160768 3.408867 3.897316 3.411199 2.157665 13 H 4.846267 4.600656 3.440580 2.192049 2.680658 14 O 4.926089 4.179127 2.858054 2.388577 3.544493 15 S 5.130741 4.009577 2.787779 3.133629 4.485350 16 O 6.223727 5.051555 3.795777 4.087619 5.477318 17 C 4.300546 3.799581 2.511145 1.502272 2.523646 18 H 4.855159 4.259416 2.948140 2.181537 3.202796 19 H 4.032429 2.644110 2.162104 3.428150 4.586290 6 7 8 9 10 6 C 0.000000 7 H 4.762460 0.000000 8 H 2.159931 5.145665 0.000000 9 H 3.407274 3.237827 2.478015 0.000000 10 C 4.291728 1.112932 4.657965 2.715349 0.000000 11 H 2.156214 5.040874 4.305080 4.975588 4.670975 12 H 1.088438 5.824841 2.487748 4.304338 5.379991 13 H 4.064185 4.293346 5.915034 5.555975 3.977580 14 O 4.674617 3.284311 5.976678 4.862987 2.733684 15 S 5.327677 2.436360 6.081321 4.334621 1.841419 16 O 6.403812 2.578377 7.179635 5.298862 2.602438 17 C 3.805188 3.187808 5.389689 4.673543 2.897802 18 H 4.431557 2.924779 5.927443 5.048407 3.034744 19 H 4.827710 1.757428 4.717576 2.406891 1.105900 11 12 13 14 15 11 H 0.000000 12 H 2.482989 0.000000 13 H 2.446474 4.752714 0.000000 14 O 3.858751 5.605208 1.996901 0.000000 15 S 5.092428 6.374190 3.568191 1.679165 0.000000 16 O 6.000907 7.454228 4.208162 2.571436 1.464983 17 C 2.734397 4.679427 1.108758 1.432781 2.689836 18 H 3.385113 5.302725 1.803800 2.085625 2.939894 19 H 5.545073 5.896510 5.010086 3.618292 2.412752 16 17 18 19 16 O 0.000000 17 C 3.353352 0.000000 18 H 3.113884 1.107019 0.000000 19 H 3.135684 3.957764 4.137674 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 -2.997966 -0.931182 -0.162412 2 6 0 -1.724863 -1.489827 -0.040693 3 6 0 -0.605322 -0.665209 0.163690 4 6 0 -0.779400 0.731273 0.223673 5 6 0 -2.060203 1.284342 0.097763 6 6 0 -3.168610 0.455790 -0.086912 7 1 0 0.969879 -1.339908 1.439327 8 1 0 -3.861564 -1.577177 -0.315304 9 1 0 -1.601598 -2.569751 -0.096419 10 6 0 0.737670 -1.266434 0.353372 11 1 0 -2.192703 2.364848 0.141918 12 1 0 -4.163277 0.888362 -0.177551 13 1 0 0.234129 2.670691 0.095233 14 8 0 1.418139 1.211264 -0.579902 15 16 0 2.087369 -0.325065 -0.473043 16 8 0 3.157665 -0.325123 0.527278 17 6 0 0.426614 1.614561 0.372511 18 1 0 0.853678 1.582200 1.393324 19 1 0 0.789610 -2.307245 -0.016803 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255109 0.6885919 0.5673347 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1030467724 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.789677985363E-01 A.U. after 22 cycles NFock= 21 Conv=0.35D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.77D-01 Max=3.08D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.94D-02 Max=4.86D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.04D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.29D-03 Max=3.16D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.13D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.13D-04 Max=2.66D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.89D-05 Max=8.55D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.44D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.64D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.56D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.77D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.00D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.19D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.01D-09 Max=3.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 94.48 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16075 -1.11126 -1.07100 -1.00381 -0.98288 Alpha occ. eigenvalues -- -0.91673 -0.87001 -0.80693 -0.78787 -0.71641 Alpha occ. eigenvalues -- -0.65332 -0.62094 -0.60932 -0.58625 -0.56340 Alpha occ. eigenvalues -- -0.54422 -0.53561 -0.52807 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47521 -0.46836 -0.45467 -0.44918 -0.40690 Alpha occ. eigenvalues -- -0.39929 -0.36565 -0.35815 -0.32692 Alpha virt. eigenvalues -- -0.00416 -0.00128 0.01079 0.03006 0.04474 Alpha virt. eigenvalues -- 0.08389 0.11188 0.12387 0.13384 0.15742 Alpha virt. eigenvalues -- 0.16469 0.16926 0.17406 0.17635 0.18299 Alpha virt. eigenvalues -- 0.19065 0.19571 0.19953 0.20470 0.20768 Alpha virt. eigenvalues -- 0.20973 0.21365 0.21553 0.21825 0.22188 Alpha virt. eigenvalues -- 0.22960 0.23361 0.26548 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111162 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.207576 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.904300 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.100438 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125093 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166730 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.790842 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854125 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846410 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.611935 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.851093 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849140 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.845418 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.558790 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.779660 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.703598 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.020730 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861600 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 O 0.000000 15 S 0.000000 16 O 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.811360 Mulliken charges: 1 1 C -0.111162 2 C -0.207576 3 C 0.095700 4 C -0.100438 5 C -0.125093 6 C -0.166730 7 H 0.209158 8 H 0.145875 9 H 0.153590 10 C -0.611935 11 H 0.148907 12 H 0.150860 13 H 0.154582 14 O -0.558790 15 S 1.220340 16 O -0.703598 17 C -0.020730 18 H 0.138400 19 H 0.188640 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034713 2 C -0.053986 3 C 0.095700 4 C -0.100438 5 C 0.023814 6 C -0.015871 10 C -0.214137 14 O -0.558790 15 S 1.220340 16 O -0.703598 17 C 0.272252 APT charges: 1 1 C -0.104363 2 C -0.271628 3 C 0.210340 4 C -0.146029 5 C -0.105660 6 C -0.263744 7 H 0.207808 8 H 0.181975 9 H 0.180918 10 C -0.820992 11 H 0.173439 12 H 0.194149 13 H 0.129596 14 O -0.760381 15 S 1.587655 16 O -0.817162 17 C 0.101601 18 H 0.108385 19 H 0.214073 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.077611 2 C -0.090710 3 C 0.210340 4 C -0.146029 5 C 0.067779 6 C -0.069595 10 C -0.399111 14 O -0.760381 15 S 1.587655 16 O -0.817162 17 C 0.339582 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9707 Y= -0.9226 Z= -0.8323 Tot= 4.1606 N-N= 3.411030467724D+02 E-N=-6.104235046877D+02 KE=-3.436857171789D+01 Exact polarizability: 142.008 -3.483 102.852 8.207 -0.303 38.575 Approx polarizability: 106.383 -5.825 95.491 10.287 -0.279 30.855 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 --- -2.3211 -1.2711 -0.9452 0.0693 0.2995 0.7611 Low frequencies --- 46.1230 115.6788 147.1049 Diagonal vibrational polarizability: 36.8175950 35.3994897 54.1959167 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 -- 46.1229 115.6788 147.1049 Red. masses -- 5.4260 4.9210 3.6136 Frc consts -- 0.0068 0.0388 0.0461 IR Inten -- 4.5077 3.4666 5.3435 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.11 -0.06 -0.05 0.21 0.00 0.04 0.03 2 6 -0.03 0.01 -0.05 -0.04 -0.02 0.16 -0.04 -0.02 0.16 3 6 0.00 -0.02 -0.13 -0.02 0.00 -0.06 0.00 -0.06 0.09 4 6 0.02 -0.02 -0.06 -0.02 0.00 -0.14 0.04 -0.05 0.08 5 6 0.01 0.00 0.10 -0.02 -0.01 -0.20 0.09 0.01 -0.10 6 6 -0.02 0.02 0.19 -0.04 -0.03 -0.03 0.07 0.06 -0.17 7 1 -0.06 -0.34 -0.25 0.00 -0.20 -0.19 0.10 -0.26 -0.12 8 1 -0.06 0.04 0.17 -0.08 -0.07 0.42 -0.03 0.07 0.05 9 1 -0.05 0.01 -0.12 -0.05 -0.03 0.31 -0.10 -0.03 0.28 10 6 -0.01 -0.09 -0.25 -0.01 -0.01 -0.18 0.01 -0.09 -0.09 11 1 0.03 0.00 0.16 -0.02 0.00 -0.36 0.15 0.02 -0.19 12 1 -0.02 0.04 0.32 -0.04 -0.04 -0.06 0.11 0.11 -0.36 13 1 0.01 -0.02 -0.20 -0.06 0.03 0.00 0.09 -0.04 0.39 14 8 0.01 -0.05 -0.15 0.13 0.12 0.19 -0.08 -0.01 -0.04 15 16 0.09 0.01 0.04 0.04 0.08 -0.01 -0.02 0.02 -0.05 16 8 -0.14 0.12 0.29 0.03 -0.20 0.00 -0.09 0.17 0.02 17 6 0.02 -0.01 -0.14 -0.06 0.03 0.01 0.07 -0.10 0.16 18 1 0.05 0.05 -0.15 -0.23 0.03 0.08 0.17 -0.32 0.11 19 1 -0.05 -0.01 -0.49 -0.02 0.05 -0.36 -0.03 -0.03 -0.27 4 5 6 A A A Frequencies -- 236.6986 270.8254 296.5540 Red. masses -- 3.8987 4.8858 5.1592 Frc consts -- 0.1287 0.2111 0.2673 IR Inten -- 13.4623 3.1981 19.9452 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.03 -0.12 -0.09 0.06 -0.08 0.01 0.02 -0.05 2 6 0.07 0.00 0.13 -0.12 0.03 0.10 -0.02 -0.04 0.01 3 6 0.04 0.05 0.15 -0.05 -0.03 0.05 0.02 -0.09 0.02 4 6 0.02 0.04 0.14 -0.08 -0.03 0.06 0.11 -0.08 -0.03 5 6 -0.01 -0.01 0.13 -0.08 0.00 0.10 0.11 -0.05 0.05 6 6 0.05 -0.04 -0.11 -0.09 0.06 -0.09 0.08 0.02 0.03 7 1 0.14 -0.24 -0.12 -0.04 -0.37 -0.13 -0.03 -0.29 0.00 8 1 0.13 -0.05 -0.31 -0.08 0.07 -0.20 -0.01 0.07 -0.13 9 1 0.10 0.00 0.24 -0.17 0.02 0.20 -0.07 -0.05 0.03 10 6 0.02 -0.02 -0.08 -0.01 -0.06 -0.10 -0.03 -0.17 0.01 11 1 -0.07 -0.03 0.23 -0.05 0.00 0.21 0.15 -0.04 0.10 12 1 0.05 -0.06 -0.29 -0.06 0.09 -0.22 0.10 0.07 0.06 13 1 -0.11 0.06 -0.31 -0.12 -0.06 -0.29 -0.19 0.02 -0.46 14 8 -0.04 0.02 -0.07 -0.04 -0.10 0.04 0.21 0.13 0.16 15 16 -0.02 0.05 -0.03 0.12 -0.01 0.08 -0.15 -0.06 0.01 16 8 -0.11 -0.21 0.07 0.29 0.10 -0.12 -0.07 0.19 -0.08 17 6 -0.02 0.13 -0.09 -0.09 0.00 -0.07 -0.03 0.12 -0.13 18 1 0.05 0.37 -0.12 -0.13 0.21 -0.06 -0.17 0.49 -0.05 19 1 -0.05 0.04 -0.27 -0.07 0.04 -0.41 -0.04 -0.14 -0.10 7 8 9 A A A Frequencies -- 341.1177 351.3910 431.1369 Red. masses -- 3.8774 4.5252 3.4633 Frc consts -- 0.2658 0.3292 0.3793 IR Inten -- 7.5945 13.1070 39.4216 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.06 -0.07 0.01 0.07 0.08 0.01 -0.06 -0.07 2 6 -0.16 -0.08 0.07 0.00 -0.02 -0.15 0.00 -0.03 0.08 3 6 -0.06 -0.18 -0.01 0.04 -0.11 0.04 -0.04 0.05 -0.07 4 6 0.03 -0.16 -0.05 0.06 -0.11 0.06 0.05 0.07 -0.14 5 6 0.07 -0.05 0.10 0.14 0.00 -0.15 0.01 -0.01 0.05 6 6 0.00 0.07 -0.01 0.07 0.07 0.07 0.04 -0.07 0.03 7 1 0.06 0.42 0.12 0.03 -0.30 0.03 -0.23 -0.31 0.00 8 1 -0.15 0.15 -0.19 -0.04 0.11 0.19 0.02 -0.05 -0.17 9 1 -0.29 -0.10 0.20 -0.05 -0.01 -0.42 0.03 -0.04 0.30 10 6 0.03 0.08 0.09 0.03 -0.12 0.05 -0.10 -0.02 0.00 11 1 0.16 -0.05 0.26 0.26 0.03 -0.40 -0.08 -0.03 0.21 12 1 0.04 0.17 -0.02 0.08 0.12 0.16 0.02 -0.07 0.12 13 1 -0.13 -0.10 0.01 -0.23 0.01 -0.12 0.20 0.08 0.41 14 8 0.08 0.11 -0.07 -0.19 0.00 -0.09 0.02 0.10 -0.15 15 16 0.05 0.11 -0.03 -0.06 0.11 0.11 -0.09 0.03 0.13 16 8 -0.02 -0.07 0.05 0.08 -0.11 -0.05 0.08 -0.03 -0.06 17 6 -0.01 -0.11 -0.07 -0.08 0.06 -0.02 0.13 -0.03 0.01 18 1 -0.01 -0.12 -0.07 0.01 0.23 -0.06 0.18 -0.41 -0.01 19 1 0.23 0.00 0.38 0.11 -0.05 -0.15 -0.09 0.06 -0.27 10 11 12 A A A Frequencies -- 445.6492 468.6269 558.3030 Red. masses -- 3.0386 3.5955 4.0350 Frc consts -- 0.3556 0.4652 0.7410 IR Inten -- 9.9207 0.2457 5.8652 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 -0.13 -0.14 -0.10 0.14 -0.03 -0.09 -0.10 2 6 -0.04 0.03 -0.02 -0.08 -0.01 -0.14 -0.09 -0.15 0.06 3 6 -0.06 0.01 0.26 -0.10 0.02 0.02 -0.15 0.01 -0.09 4 6 -0.02 0.02 0.06 0.05 0.03 0.22 0.08 0.04 0.07 5 6 -0.03 -0.03 -0.15 0.01 -0.08 0.04 0.13 0.05 -0.07 6 6 -0.08 -0.04 0.16 0.01 -0.07 -0.14 0.19 -0.07 0.11 7 1 0.17 -0.21 -0.05 -0.11 0.06 0.00 -0.20 0.34 -0.05 8 1 0.00 -0.02 -0.42 -0.19 -0.10 0.43 -0.11 0.07 -0.28 9 1 0.01 0.04 -0.21 0.03 0.02 -0.43 -0.04 -0.15 0.26 10 6 -0.02 0.00 0.01 -0.09 0.06 -0.01 -0.12 0.15 -0.10 11 1 -0.01 -0.01 -0.49 -0.05 -0.08 -0.04 0.08 0.04 -0.24 12 1 -0.11 -0.05 0.42 0.08 0.02 -0.45 0.18 -0.02 0.30 13 1 0.07 -0.02 0.05 0.03 0.00 -0.08 0.02 0.04 -0.22 14 8 0.10 0.04 -0.03 0.11 0.07 -0.08 -0.08 -0.13 0.07 15 16 0.04 0.01 -0.03 0.01 0.00 0.02 0.02 0.01 -0.01 16 8 0.00 0.01 0.01 0.03 0.01 -0.01 0.02 0.02 0.00 17 6 0.06 -0.04 -0.02 0.13 0.03 -0.01 0.03 0.11 0.06 18 1 0.08 -0.11 -0.03 0.27 0.15 -0.07 0.05 0.36 0.05 19 1 -0.11 0.07 -0.21 -0.07 0.07 -0.02 -0.07 0.09 0.07 13 14 15 A A A Frequencies -- 578.4808 643.4434 692.2063 Red. masses -- 5.4966 7.7070 4.5216 Frc consts -- 1.0837 1.8800 1.2765 IR Inten -- 5.6321 72.2078 23.6747 Atom AN X Y Z X Y Z X Y Z 1 6 -0.22 -0.02 -0.08 0.05 0.03 -0.03 0.09 0.08 -0.03 2 6 -0.08 0.25 0.06 0.00 -0.06 0.05 0.06 0.02 0.08 3 6 0.14 0.02 -0.13 0.00 -0.02 -0.10 0.08 -0.01 -0.21 4 6 0.18 0.03 -0.01 -0.05 -0.04 0.16 -0.06 -0.06 0.28 5 6 0.05 -0.28 -0.05 0.00 0.03 -0.05 -0.05 -0.04 -0.06 6 6 -0.17 -0.06 0.01 0.00 0.03 0.05 -0.14 0.04 0.05 7 1 0.04 0.10 0.06 -0.12 0.20 -0.01 -0.14 0.22 -0.03 8 1 -0.11 -0.15 -0.10 0.04 0.07 -0.17 0.16 -0.01 -0.18 9 1 -0.11 0.22 0.33 -0.05 -0.07 0.15 -0.03 0.00 0.30 10 6 0.09 -0.11 0.04 0.02 0.01 -0.08 0.08 0.10 -0.11 11 1 0.01 -0.27 0.00 0.06 0.05 -0.32 0.07 0.00 -0.50 12 1 -0.09 0.15 0.20 -0.01 -0.01 0.08 -0.16 -0.02 0.03 13 1 0.09 0.17 0.03 -0.46 0.12 0.31 -0.07 -0.20 -0.21 14 8 -0.09 -0.02 0.01 -0.13 0.44 -0.12 0.12 -0.06 -0.03 15 16 0.02 0.00 -0.02 0.09 -0.25 0.01 -0.10 0.03 0.07 16 8 -0.01 -0.01 0.01 0.07 -0.02 0.05 -0.01 0.00 -0.03 17 6 0.09 0.19 0.11 -0.13 0.11 0.06 0.06 -0.14 -0.04 18 1 0.15 0.26 0.07 0.00 0.09 0.00 0.21 0.08 -0.10 19 1 0.11 -0.16 0.24 -0.03 -0.09 0.17 0.25 0.04 0.05 16 17 18 A A A Frequencies -- 742.8814 798.4026 831.0013 Red. masses -- 4.8007 1.2224 5.2345 Frc consts -- 1.5610 0.4591 2.1298 IR Inten -- 26.7450 50.0075 8.1641 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 0.03 -0.02 -0.01 0.06 -0.22 -0.17 -0.06 2 6 -0.01 0.04 -0.01 0.00 0.01 0.05 -0.05 0.27 -0.01 3 6 0.01 -0.03 0.14 0.01 0.00 -0.02 0.10 0.08 -0.06 4 6 0.07 -0.06 -0.14 0.00 0.01 -0.04 -0.07 -0.02 0.08 5 6 0.08 -0.12 0.03 0.00 0.00 0.05 0.06 0.15 0.03 6 6 -0.01 0.01 -0.01 0.01 -0.01 0.06 0.27 -0.12 0.04 7 1 0.25 0.05 -0.16 -0.04 0.15 0.00 0.09 -0.19 0.03 8 1 -0.02 0.01 -0.08 0.06 0.03 -0.54 -0.23 -0.13 0.05 9 1 0.01 0.06 -0.35 0.06 0.04 -0.40 0.12 0.25 0.28 10 6 0.20 0.37 -0.16 -0.01 -0.05 -0.03 0.11 0.00 0.05 11 1 0.14 -0.11 0.14 0.03 0.02 -0.34 -0.02 0.14 -0.22 12 1 0.07 0.15 -0.11 0.08 0.04 -0.55 0.31 0.02 0.02 13 1 -0.02 0.02 0.08 0.07 0.05 0.08 -0.21 -0.18 -0.04 14 8 -0.06 -0.01 0.02 -0.01 -0.01 0.01 0.01 0.03 0.01 15 16 -0.09 -0.10 0.06 0.00 0.01 0.01 -0.01 -0.01 0.00 16 8 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 17 6 -0.02 0.00 -0.01 -0.01 0.01 -0.02 -0.14 -0.19 -0.09 18 1 -0.13 -0.08 0.04 -0.05 -0.10 0.01 -0.20 -0.20 -0.05 19 1 0.20 0.39 -0.39 0.01 -0.11 0.18 0.07 0.05 -0.12 19 20 21 A A A Frequencies -- 862.7710 881.3000 902.3465 Red. masses -- 1.7942 2.9482 1.4703 Frc consts -- 0.7869 1.3491 0.7053 IR Inten -- 82.8165 5.0138 11.7196 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.02 -0.09 -0.02 -0.02 0.03 0.02 -0.06 2 6 0.01 -0.01 -0.03 -0.06 -0.14 -0.06 0.03 0.01 -0.09 3 6 0.00 0.03 -0.08 0.01 -0.10 -0.04 -0.02 0.00 0.07 4 6 0.02 -0.03 -0.01 -0.06 0.07 0.00 0.02 0.00 -0.02 5 6 0.02 -0.07 0.03 -0.08 0.16 0.04 0.02 -0.05 0.10 6 6 -0.03 0.02 0.05 -0.02 -0.01 0.03 -0.01 0.00 0.04 7 1 -0.21 -0.51 0.11 0.24 -0.27 0.02 0.08 0.19 -0.05 8 1 0.05 0.03 -0.15 -0.18 0.09 0.04 -0.01 -0.03 0.41 9 1 -0.01 -0.02 0.19 -0.23 -0.17 0.21 -0.06 -0.03 0.54 10 6 -0.05 0.09 0.17 0.22 -0.02 0.06 -0.04 -0.01 -0.06 11 1 0.11 -0.04 -0.25 -0.18 0.15 -0.27 0.11 -0.01 -0.53 12 1 0.03 0.07 -0.35 -0.03 -0.07 -0.20 0.04 0.05 -0.24 13 1 -0.08 -0.05 -0.07 0.30 0.19 0.10 0.09 0.07 0.13 14 8 -0.01 0.00 0.01 0.02 -0.02 -0.01 -0.01 -0.01 0.01 15 16 0.03 -0.01 -0.04 -0.02 -0.02 0.00 0.00 0.00 0.01 16 8 -0.04 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 17 6 -0.01 -0.02 0.02 0.08 0.15 0.02 -0.03 0.02 -0.04 18 1 -0.03 0.07 0.03 0.10 0.00 0.01 -0.09 -0.18 0.00 19 1 -0.07 0.29 -0.49 0.42 0.06 -0.17 -0.11 -0.07 0.13 22 23 24 A A A Frequencies -- 949.1268 971.5986 984.8535 Red. masses -- 1.5610 1.7184 1.7034 Frc consts -- 0.8285 0.9558 0.9734 IR Inten -- 8.7947 6.7462 0.6983 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.05 -0.01 0.01 0.09 0.02 0.02 -0.14 2 6 0.00 -0.02 0.11 0.02 0.00 -0.08 -0.01 -0.01 0.08 3 6 0.00 -0.01 -0.05 0.00 -0.01 0.00 0.00 -0.01 -0.02 4 6 -0.01 0.01 0.04 -0.01 0.01 0.11 -0.01 0.00 0.05 5 6 0.02 -0.04 0.08 0.05 -0.04 -0.09 0.02 0.00 -0.10 6 6 0.01 0.00 -0.09 0.01 -0.01 0.00 -0.01 -0.01 0.15 7 1 -0.17 -0.11 0.05 -0.01 0.00 0.00 -0.07 -0.03 0.02 8 1 -0.03 0.00 0.24 0.05 0.05 -0.43 -0.07 -0.03 0.55 9 1 0.03 0.02 -0.47 -0.07 -0.03 0.35 0.02 0.02 -0.28 10 6 -0.01 0.01 0.03 -0.01 0.01 0.00 0.00 0.00 0.01 11 1 0.08 -0.01 -0.38 -0.01 -0.06 0.40 -0.04 -0.03 0.40 12 1 -0.03 0.02 0.46 0.04 0.07 0.03 0.08 0.06 -0.57 13 1 0.20 0.16 0.23 0.24 0.21 0.33 0.07 0.06 0.10 14 8 0.01 -0.02 0.02 0.02 -0.03 0.02 0.01 -0.01 0.01 15 16 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 16 8 -0.02 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 17 6 -0.05 0.06 -0.07 -0.08 0.08 -0.10 -0.03 0.02 -0.03 18 1 -0.13 -0.33 -0.02 -0.13 -0.46 -0.05 -0.03 -0.14 -0.02 19 1 0.08 0.05 -0.08 -0.01 0.01 -0.02 0.04 0.01 -0.02 25 26 27 A A A Frequencies -- 1048.1974 1067.9895 1084.6604 Red. masses -- 1.8463 6.4586 2.4135 Frc consts -- 1.1952 4.3404 1.6729 IR Inten -- 79.4112 150.8125 78.6132 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.06 -0.01 0.03 -0.11 -0.01 -0.02 0.03 0.00 2 6 -0.08 -0.04 0.01 -0.11 -0.03 -0.02 0.03 -0.05 0.01 3 6 0.05 0.08 -0.06 0.08 0.10 0.02 -0.02 0.00 -0.06 4 6 0.04 -0.06 0.01 0.07 -0.11 -0.02 -0.02 0.06 0.04 5 6 -0.06 -0.02 0.00 -0.12 0.01 -0.01 0.04 -0.01 -0.01 6 6 0.02 0.07 0.01 0.03 0.11 0.01 -0.03 -0.03 -0.01 7 1 0.65 -0.06 -0.12 0.10 0.11 -0.03 0.59 -0.06 -0.11 8 1 -0.13 0.15 0.00 -0.19 0.19 0.00 0.00 0.00 -0.01 9 1 0.09 -0.02 -0.08 0.21 0.00 0.04 -0.11 -0.05 -0.07 10 6 0.01 0.02 0.03 0.04 0.01 -0.03 0.03 0.01 0.03 11 1 0.15 0.01 -0.02 0.24 0.06 0.00 -0.08 -0.03 0.01 12 1 -0.03 -0.05 0.00 -0.11 -0.21 -0.03 0.03 0.11 0.02 13 1 -0.10 0.04 0.15 -0.36 0.05 0.34 0.33 -0.05 -0.23 14 8 0.04 -0.03 -0.02 0.04 -0.04 -0.01 -0.13 0.08 0.09 15 16 -0.05 0.01 -0.03 0.15 0.00 0.15 0.03 0.00 0.03 16 8 0.09 0.00 0.07 -0.33 0.00 -0.29 -0.05 0.00 -0.05 17 6 -0.06 0.04 0.02 -0.03 0.06 0.01 0.16 -0.10 -0.14 18 1 0.09 -0.09 -0.04 0.29 -0.03 -0.12 -0.21 -0.01 0.04 19 1 -0.60 -0.03 0.04 -0.21 -0.03 0.10 -0.52 -0.04 0.06 28 29 30 A A A Frequencies -- 1104.0511 1131.3834 1150.4654 Red. masses -- 2.5043 1.3014 1.4232 Frc consts -- 1.7985 0.9815 1.1099 IR Inten -- 7.1129 20.6057 8.3803 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.11 0.01 0.01 0.03 0.00 0.08 0.06 0.01 2 6 0.08 0.03 0.03 0.01 0.01 0.00 -0.06 0.04 -0.01 3 6 -0.02 -0.11 -0.05 -0.01 -0.01 0.00 0.02 0.03 0.01 4 6 -0.07 0.07 -0.02 0.01 0.02 -0.02 0.03 0.01 0.01 5 6 0.09 0.00 0.02 0.01 0.00 0.00 -0.05 -0.08 -0.01 6 6 0.02 -0.12 -0.01 0.01 -0.02 0.00 0.09 -0.03 0.01 7 1 0.50 0.01 -0.11 -0.04 -0.03 0.01 -0.12 -0.02 0.03 8 1 0.15 -0.12 0.00 0.03 -0.01 0.00 -0.27 0.51 0.00 9 1 -0.43 -0.02 -0.11 -0.13 0.00 -0.02 -0.40 0.00 -0.04 10 6 -0.04 0.03 0.02 0.00 0.00 0.01 0.01 0.00 -0.01 11 1 -0.39 -0.06 -0.07 -0.18 -0.02 -0.03 -0.46 -0.13 -0.06 12 1 0.12 0.14 0.02 -0.01 -0.05 -0.01 -0.08 -0.41 -0.03 13 1 -0.21 -0.02 0.04 -0.48 0.01 0.34 0.07 -0.02 -0.08 14 8 0.10 -0.04 -0.09 -0.04 -0.01 0.09 -0.01 0.01 0.00 15 16 0.02 0.00 0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 16 8 -0.05 0.00 -0.05 0.02 0.00 0.02 0.00 0.00 0.00 17 6 -0.12 0.04 0.12 0.03 -0.01 -0.09 0.01 -0.02 0.00 18 1 0.09 0.10 0.01 0.68 -0.01 -0.34 -0.15 -0.03 0.07 19 1 -0.33 0.01 -0.03 -0.01 0.01 -0.01 0.03 -0.01 0.03 31 32 33 A A A Frequencies -- 1156.8455 1199.9598 1236.7812 Red. masses -- 1.4209 1.1320 1.2294 Frc consts -- 1.1204 0.9604 1.1080 IR Inten -- 9.1062 54.9166 25.8619 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.00 0.01 0.01 0.00 0.03 -0.05 0.00 2 6 0.03 -0.09 0.00 -0.01 0.01 0.01 -0.04 -0.01 -0.01 3 6 -0.02 0.07 0.01 -0.02 0.00 -0.02 0.06 0.02 0.02 4 6 0.00 0.09 0.00 0.01 0.01 0.00 0.01 -0.04 0.00 5 6 0.01 -0.07 0.00 0.00 -0.01 0.00 -0.07 0.00 -0.01 6 6 -0.01 0.02 0.00 0.00 0.00 0.00 0.03 0.04 0.01 7 1 -0.02 -0.08 0.01 0.37 0.57 -0.02 -0.26 0.33 0.09 8 1 -0.29 0.37 -0.01 -0.04 0.08 0.00 0.20 -0.28 0.01 9 1 0.40 -0.04 0.05 0.20 0.03 0.00 -0.37 -0.05 -0.04 10 6 0.05 -0.03 0.00 -0.06 -0.06 0.04 0.03 -0.02 0.01 11 1 -0.32 -0.10 -0.05 -0.05 -0.01 -0.01 -0.30 -0.02 -0.04 12 1 0.23 0.59 0.07 -0.03 -0.08 -0.01 0.22 0.50 0.06 13 1 -0.15 -0.07 -0.03 0.01 0.01 0.03 0.03 0.01 0.02 14 8 0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 15 16 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 16 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.04 -0.05 0.01 0.00 -0.01 -0.01 0.03 0.01 -0.01 18 1 0.03 0.00 -0.02 0.00 0.02 -0.01 -0.06 0.00 0.03 19 1 0.14 -0.05 0.10 0.34 0.19 -0.56 -0.26 0.07 -0.26 34 35 36 A A A Frequencies -- 1245.9276 1265.1453 1268.5966 Red. masses -- 1.2916 1.2162 1.1287 Frc consts -- 1.1813 1.1469 1.0702 IR Inten -- 29.8409 18.3213 26.1506 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.00 0.04 -0.02 0.00 0.02 -0.01 0.00 2 6 -0.08 -0.01 -0.01 -0.02 0.02 0.00 -0.01 0.02 0.00 3 6 -0.06 0.05 -0.02 0.01 0.02 0.00 0.01 -0.01 0.00 4 6 0.08 0.02 0.02 -0.03 -0.02 -0.02 -0.01 -0.02 -0.01 5 6 -0.01 -0.01 0.00 -0.04 -0.03 0.00 -0.03 -0.01 0.00 6 6 0.01 0.05 0.00 0.04 0.00 0.01 0.02 0.00 0.00 7 1 0.31 -0.26 -0.09 0.18 -0.11 -0.06 0.10 -0.13 -0.04 8 1 0.34 -0.42 0.01 0.05 -0.03 0.00 0.02 -0.01 0.00 9 1 -0.07 -0.01 -0.01 -0.17 0.00 -0.03 0.01 0.02 0.00 10 6 -0.02 0.00 0.00 -0.05 0.01 -0.01 -0.04 0.02 -0.01 11 1 -0.29 -0.04 -0.04 0.13 -0.01 0.00 -0.04 -0.02 0.00 12 1 0.00 0.01 0.00 0.12 0.20 0.02 0.07 0.12 0.02 13 1 -0.27 -0.05 0.05 0.40 -0.03 -0.47 0.44 0.17 0.48 14 8 0.00 -0.01 0.00 -0.02 0.03 0.02 0.00 0.00 0.00 15 16 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 17 6 0.01 -0.01 -0.02 -0.05 0.01 0.04 -0.04 -0.06 -0.03 18 1 -0.27 -0.11 0.10 0.50 -0.26 -0.21 0.05 0.67 -0.03 19 1 0.45 -0.04 0.21 0.28 -0.01 0.09 0.14 -0.01 0.10 37 38 39 A A A Frequencies -- 1272.8686 1294.1249 1354.1261 Red. masses -- 1.8487 1.5701 4.1433 Frc consts -- 1.7647 1.5493 4.4762 IR Inten -- 24.4456 39.6192 5.3396 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 -0.02 0.03 0.00 -0.12 -0.15 -0.02 2 6 0.00 0.06 0.00 -0.05 -0.03 -0.01 0.14 -0.09 0.01 3 6 0.04 -0.12 0.00 -0.05 0.00 0.00 0.25 -0.04 0.04 4 6 -0.05 -0.16 -0.01 0.09 0.03 0.00 0.20 0.03 0.02 5 6 -0.02 0.04 0.00 0.06 0.01 0.01 0.08 0.15 0.02 6 6 0.02 0.01 0.00 -0.01 0.05 0.00 -0.16 0.09 -0.01 7 1 0.05 -0.14 -0.04 -0.19 0.09 0.07 0.05 -0.03 -0.05 8 1 -0.01 0.04 0.00 0.21 -0.28 0.01 -0.34 0.17 -0.03 9 1 0.65 0.12 0.09 0.34 0.01 0.04 -0.44 -0.15 -0.07 10 6 -0.09 0.06 -0.01 0.10 -0.02 0.01 -0.20 0.07 -0.02 11 1 -0.63 -0.05 -0.08 -0.39 -0.04 -0.05 -0.47 0.08 -0.05 12 1 0.05 0.08 0.01 -0.17 -0.33 -0.04 -0.22 -0.09 -0.03 13 1 0.03 0.03 -0.08 0.40 0.02 -0.16 0.07 -0.03 -0.07 14 8 -0.01 0.00 0.01 0.00 0.02 0.00 -0.02 0.01 0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 16 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 17 6 0.09 0.09 0.00 -0.12 -0.05 0.02 -0.09 -0.06 -0.02 18 1 -0.01 -0.14 0.03 0.27 0.01 -0.13 -0.01 -0.09 -0.03 19 1 -0.07 0.00 0.10 -0.30 -0.01 -0.08 0.17 0.05 0.03 40 41 42 A A A Frequencies -- 1490.2015 1532.3533 1638.8152 Red. masses -- 4.9343 5.0442 10.4088 Frc consts -- 6.4560 6.9784 16.4706 IR Inten -- 14.7088 38.8996 4.0027 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 -0.13 0.02 0.01 0.19 0.01 -0.06 0.33 0.01 2 6 -0.04 0.18 0.01 -0.21 -0.07 -0.03 -0.13 -0.19 -0.03 3 6 -0.23 -0.11 -0.04 0.25 -0.20 0.03 0.13 0.47 0.05 4 6 0.26 -0.04 0.03 0.16 0.23 0.03 0.04 -0.38 -0.02 5 6 -0.03 0.18 0.01 -0.21 0.02 -0.02 0.15 0.21 0.03 6 6 -0.19 -0.17 -0.03 0.06 -0.18 -0.01 -0.16 -0.45 -0.05 7 1 0.01 -0.04 0.00 -0.08 0.01 0.02 0.03 0.04 -0.01 8 1 -0.23 0.47 0.00 0.20 -0.13 0.02 0.11 -0.02 0.01 9 1 -0.04 0.15 0.00 0.49 0.01 0.06 0.03 -0.08 0.00 10 6 0.08 0.00 0.01 -0.09 0.06 -0.01 -0.01 -0.03 -0.01 11 1 0.04 0.16 0.01 0.46 0.10 0.06 -0.10 0.09 0.00 12 1 0.13 0.52 0.05 0.16 0.15 0.03 0.06 0.12 0.02 13 1 0.07 0.01 -0.04 -0.15 -0.05 -0.03 0.17 0.03 0.02 14 8 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.07 -0.02 -0.01 -0.04 -0.06 -0.02 0.00 0.03 0.00 18 1 -0.02 -0.08 0.00 -0.08 -0.06 0.03 0.04 0.00 -0.02 19 1 -0.12 -0.01 0.00 -0.13 0.03 -0.03 0.23 0.01 0.04 43 44 45 A A A Frequencies -- 1649.9519 2652.9844 2655.3723 Red. masses -- 10.9574 1.0843 1.0856 Frc consts -- 17.5753 4.4962 4.5101 IR Inten -- 16.7964 67.7574 87.7173 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 -0.23 0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.47 0.03 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.25 -0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.37 0.20 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.47 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.22 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.04 0.02 0.03 0.16 -0.08 0.72 -0.07 0.03 -0.31 8 1 -0.01 0.13 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.14 0.06 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 10 6 -0.03 0.01 -0.01 -0.01 -0.04 -0.07 0.00 0.02 0.03 11 1 -0.13 -0.04 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 12 1 -0.08 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.12 -0.02 0.01 -0.04 0.22 -0.04 -0.09 0.52 -0.10 14 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.03 0.00 0.01 0.01 -0.02 0.03 0.03 -0.04 0.06 18 1 0.02 0.07 -0.02 -0.12 -0.01 -0.30 -0.28 -0.01 -0.68 19 1 0.00 0.00 -0.02 -0.04 0.51 0.15 0.02 -0.23 -0.07 46 47 48 A A A Frequencies -- 2720.0080 2734.2794 2747.4319 Red. masses -- 1.0458 1.0503 1.0696 Frc consts -- 4.5589 4.6264 4.7569 IR Inten -- 60.5086 89.7789 13.9194 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.03 0.01 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.02 0.00 3 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 4 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.02 0.00 7 1 -0.01 0.00 -0.04 0.12 -0.03 0.57 -0.01 0.00 -0.03 8 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.45 -0.33 -0.08 9 1 0.00 0.00 0.00 -0.01 0.12 0.01 -0.04 0.34 0.02 10 6 0.00 0.00 0.00 -0.01 0.06 -0.02 0.00 0.00 0.00 11 1 0.01 -0.06 0.00 0.00 -0.01 0.00 -0.07 0.52 0.02 12 1 0.00 0.00 0.00 0.02 -0.01 0.00 0.48 -0.21 0.04 13 1 -0.15 0.76 -0.19 -0.01 0.05 -0.01 -0.01 0.03 -0.01 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.01 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.23 -0.03 0.54 0.02 0.00 0.04 0.01 0.00 0.02 19 1 0.00 0.06 0.02 0.04 -0.74 -0.27 0.00 0.05 0.02 49 50 51 A A A Frequencies -- 2752.1064 2757.7927 2766.7607 Red. masses -- 1.0703 1.0717 1.0791 Frc consts -- 4.7762 4.8024 4.8671 IR Inten -- 64.7674 213.3345 135.8180 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 -0.01 -0.01 -0.01 0.00 -0.03 -0.03 -0.01 2 6 -0.01 0.02 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.05 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 6 6 -0.01 0.00 0.00 0.04 -0.02 0.00 -0.04 0.02 0.00 7 1 0.01 0.00 0.02 -0.01 0.00 -0.03 -0.01 0.00 -0.04 8 1 0.48 0.36 0.09 0.15 0.11 0.03 0.41 0.31 0.07 9 1 0.04 -0.32 -0.02 -0.08 0.71 0.04 -0.06 0.48 0.03 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.09 0.70 0.03 -0.04 0.31 0.01 0.04 -0.35 -0.01 12 1 0.15 -0.07 0.01 -0.53 0.23 -0.05 0.54 -0.23 0.05 13 1 0.00 0.03 -0.01 0.00 0.01 0.00 0.01 -0.03 0.01 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 -0.02 19 1 0.00 -0.04 -0.01 0.00 0.06 0.02 0.00 0.06 0.02 ------------------- - 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 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 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 8 and mass 15.99491 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 744.066412620.915713181.08741 X 0.99998 0.00026 0.00617 Y -0.00032 0.99996 0.00942 Z -0.00617 -0.00942 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11641 0.03305 0.02723 Rotational constants (GHZ): 2.42551 0.68859 0.56733 Zero-point vibrational energy 356049.3 (Joules/Mol) 85.09784 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 66.36 166.44 211.65 340.56 389.66 (Kelvin) 426.67 490.79 505.57 620.31 641.19 674.25 803.27 832.30 925.77 995.93 1068.84 1148.72 1195.62 1241.33 1267.99 1298.27 1365.58 1397.91 1416.98 1508.12 1536.60 1560.58 1588.48 1627.81 1655.26 1664.44 1726.47 1779.45 1792.61 1820.26 1825.23 1831.37 1861.95 1948.28 2144.06 2204.71 2357.89 2373.91 3817.05 3820.48 3913.48 3934.01 3952.94 3959.66 3967.84 3980.75 Zero-point correction= 0.135612 (Hartree/Particle) Thermal correction to Energy= 0.145001 Thermal correction to Enthalpy= 0.145945 Thermal correction to Gibbs Free Energy= 0.100423 Sum of electronic and zero-point Energies= 0.056644 Sum of electronic and thermal Energies= 0.066033 Sum of electronic and thermal Enthalpies= 0.066977 Sum of electronic and thermal Free Energies= 0.021455 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.989 36.541 95.810 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.207 Vibrational 89.212 30.579 24.338 Vibration 1 0.595 1.979 4.977 Vibration 2 0.608 1.936 3.171 Vibration 3 0.617 1.906 2.709 Vibration 4 0.656 1.785 1.828 Vibration 5 0.675 1.727 1.591 Vibration 6 0.690 1.680 1.436 Vibration 7 0.721 1.593 1.207 Vibration 8 0.728 1.572 1.160 Vibration 9 0.792 1.402 0.855 Vibration 10 0.805 1.370 0.809 Vibration 11 0.826 1.320 0.741 Vibration 12 0.914 1.122 0.527 Vibration 13 0.935 1.078 0.488 Q Log10(Q) Ln(Q) Total Bot 0.643971D-46 -46.191134 -106.359016 Total V=0 0.153440D+17 16.185939 37.269501 Vib (Bot) 0.843695D-60 -60.073814 -138.325070 Vib (Bot) 1 0.448362D+01 0.651629 1.500431 Vib (Bot) 2 0.176833D+01 0.247564 0.570036 Vib (Bot) 3 0.137954D+01 0.139734 0.321749 Vib (Bot) 4 0.829638D+00 -0.081112 -0.186766 Vib (Bot) 5 0.713301D+00 -0.146727 -0.337851 Vib (Bot) 6 0.642527D+00 -0.192108 -0.442346 Vib (Bot) 7 0.543958D+00 -0.264434 -0.608883 Vib (Bot) 8 0.524580D+00 -0.280188 -0.645157 Vib (Bot) 9 0.403779D+00 -0.393856 -0.906887 Vib (Bot) 10 0.386159D+00 -0.413234 -0.951507 Vib (Bot) 11 0.360349D+00 -0.443277 -1.020682 Vib (Bot) 12 0.278844D+00 -0.554639 -1.277104 Vib (Bot) 13 0.263819D+00 -0.578695 -1.332494 Vib (V=0) 0.201029D+03 2.303258 5.303447 Vib (V=0) 1 0.501141D+01 0.699960 1.611718 Vib (V=0) 2 0.233766D+01 0.368781 0.849151 Vib (V=0) 3 0.196735D+01 0.293882 0.676689 Vib (V=0) 4 0.146866D+01 0.166921 0.384349 Vib (V=0) 5 0.137109D+01 0.137066 0.315607 Vib (V=0) 6 0.131415D+01 0.118645 0.273191 Vib (V=0) 7 0.123884D+01 0.093017 0.214179 Vib (V=0) 8 0.122470D+01 0.088028 0.202693 Vib (V=0) 9 0.114268D+01 0.057925 0.133376 Vib (V=0) 10 0.113176D+01 0.053754 0.123772 Vib (V=0) 11 0.111632D+01 0.047789 0.110038 Vib (V=0) 12 0.107250D+01 0.030396 0.069990 Vib (V=0) 13 0.106533D+01 0.027485 0.063286 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.891593D+06 5.950167 13.700765 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006188 -0.000021379 -0.000003013 2 6 -0.000023885 -0.000008269 0.000000275 3 6 0.000017708 0.000002271 0.000000198 4 6 0.000018772 -0.000006036 0.000004263 5 6 -0.000023616 0.000007328 0.000000292 6 6 -0.000003367 0.000021725 0.000002090 7 1 0.000005406 -0.000000148 -0.000000871 8 1 -0.000003201 0.000001156 0.000001958 9 1 0.000003071 -0.000002042 -0.000003505 10 6 -0.000013394 -0.000008375 0.000002851 11 1 0.000001837 0.000003437 -0.000001918 12 1 -0.000002037 -0.000002400 -0.000000750 13 1 0.000002173 0.000001019 0.000000060 14 8 0.000008643 0.000002162 0.000004536 15 16 0.000015985 0.000007328 0.000009891 16 8 -0.000011689 0.000001117 -0.000012338 17 6 -0.000006430 0.000002009 -0.000014669 18 1 0.000004959 0.000000819 0.000008724 19 1 0.000002877 -0.000001723 0.000001925 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023885 RMS 0.000008892 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 --- 0.00054 0.00206 0.00475 0.00603 0.01393 Eigenvalues --- 0.01502 0.01660 0.02747 0.03316 0.03514 Eigenvalues --- 0.04185 0.04696 0.04881 0.05331 0.05460 Eigenvalues --- 0.05600 0.05948 0.06861 0.07066 0.08719 Eigenvalues --- 0.10305 0.10911 0.11710 0.12450 0.12804 Eigenvalues --- 0.16432 0.18401 0.20146 0.21614 0.22379 Eigenvalues --- 0.23640 0.29908 0.31861 0.33614 0.38375 Eigenvalues --- 0.43667 0.46691 0.49888 0.56498 0.57107 Eigenvalues --- 0.58155 0.60772 0.61831 0.64951 0.76869 Eigenvalues --- 0.92727 0.95294 1.02718 1.03572 1.22131 Eigenvalues --- 1.23804 Angle between quadratic step and forces= 77.62 degrees. Linear search not attempted -- first point. TrRot= 0.000020 -0.000005 0.000031 -0.000001 -0.000009 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -5.66533 0.00001 0.00000 -0.00006 -0.00004 -5.66538 Y1 -1.75968 -0.00002 0.00000 -0.00005 -0.00004 -1.75972 Z1 -0.30691 0.00000 0.00000 0.00016 0.00014 -0.30678 X2 -3.25952 -0.00002 0.00000 -0.00009 -0.00008 -3.25959 Y2 -2.81537 -0.00001 0.00000 -0.00003 -0.00003 -2.81540 Z2 -0.07690 0.00000 0.00000 -0.00005 -0.00005 -0.07695 X3 -1.14389 0.00002 0.00000 0.00002 0.00003 -1.14386 Y3 -1.25706 0.00000 0.00000 -0.00002 -0.00002 -1.25708 Z3 0.30933 0.00000 0.00000 -0.00012 -0.00010 0.30923 X4 -1.47285 0.00002 0.00000 0.00003 0.00005 -1.47280 Y4 1.38191 -0.00001 0.00000 -0.00004 -0.00005 1.38186 Z4 0.42268 0.00000 0.00000 -0.00014 -0.00012 0.42256 X5 -3.89322 -0.00002 0.00000 -0.00005 -0.00003 -3.89325 Y5 2.42705 0.00001 0.00000 -0.00001 0.00000 2.42705 Z5 0.18475 0.00000 0.00000 -0.00007 -0.00008 0.18467 X6 -5.98781 0.00000 0.00000 -0.00006 -0.00003 -5.98784 Y6 0.86132 0.00002 0.00000 0.00003 0.00004 0.86136 Z6 -0.16424 0.00000 0.00000 0.00014 0.00011 -0.16413 X7 1.83281 0.00001 0.00000 0.00003 0.00002 1.83283 Y7 -2.53206 0.00000 0.00000 -0.00019 -0.00020 -2.53226 Z7 2.71993 0.00000 0.00000 -0.00015 -0.00011 2.71983 X8 -7.29730 0.00000 0.00000 -0.00016 -0.00014 -7.29744 Y8 -2.98043 0.00000 0.00000 0.00002 0.00003 -2.98040 Z8 -0.59584 0.00000 0.00000 0.00039 0.00035 -0.59549 X9 -3.02658 0.00000 0.00000 0.00001 0.00002 -3.02656 Y9 -4.85613 0.00000 0.00000 -0.00002 -0.00002 -4.85615 Z9 -0.18221 0.00000 0.00000 -0.00023 -0.00022 -0.18243 X10 1.39399 -0.00001 0.00000 -0.00002 -0.00002 1.39398 Y10 -2.39321 -0.00001 0.00000 -0.00007 -0.00008 -2.39329 Z10 0.66778 0.00000 0.00000 -0.00013 -0.00009 0.66769 X11 -4.14361 0.00000 0.00000 0.00006 0.00009 -4.14352 Y11 4.46892 0.00000 0.00000 0.00002 0.00003 4.46894 Z11 0.26819 0.00000 0.00000 -0.00022 -0.00022 0.26796 X12 -7.86745 0.00000 0.00000 -0.00010 -0.00008 -7.86753 Y12 1.67876 0.00000 0.00000 -0.00007 -0.00005 1.67871 Z12 -0.33552 0.00000 0.00000 0.00024 0.00019 -0.33533 X13 0.44244 0.00000 0.00000 -0.00009 -0.00006 0.44238 Y13 5.04687 0.00000 0.00000 0.00003 0.00003 5.04690 Z13 0.17996 0.00000 0.00000 -0.00034 -0.00030 0.17966 X14 2.67989 0.00001 0.00000 0.00029 0.00032 2.68022 Y14 2.28896 0.00000 0.00000 0.00013 0.00012 2.28908 Z14 -1.09586 0.00000 0.00000 0.00024 0.00030 -1.09556 X15 3.94456 0.00002 0.00000 0.00012 0.00014 3.94470 Y15 -0.61428 0.00001 0.00000 0.00007 0.00006 -0.61422 Z15 -0.89392 0.00001 0.00000 0.00011 0.00018 -0.89375 X16 5.96712 -0.00001 0.00000 0.00002 0.00003 5.96715 Y16 -0.61439 0.00000 0.00000 -0.00015 -0.00017 -0.61456 Z16 0.99641 -0.00001 0.00000 0.00015 0.00024 0.99665 X17 0.80618 -0.00001 0.00000 -0.00006 -0.00004 0.80614 Y17 3.05108 0.00000 0.00000 0.00009 0.00008 3.05116 Z17 0.70394 -0.00001 0.00000 -0.00013 -0.00009 0.70386 X18 1.61322 0.00000 0.00000 -0.00026 -0.00026 1.61296 Y18 2.98992 0.00000 0.00000 0.00033 0.00032 2.99024 Z18 2.63300 0.00001 0.00000 0.00002 0.00006 2.63306 X19 1.49215 0.00000 0.00000 0.00006 0.00007 1.49221 Y19 -4.36006 0.00000 0.00000 -0.00003 -0.00004 -4.36010 Z19 -0.03175 0.00000 0.00000 -0.00023 -0.00019 -0.03194 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000353 0.001800 YES RMS Displacement 0.000141 0.001200 YES Predicted change in Energy=-7.788088D-09 Optimization completed. -- Stationary point found. 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 03 11:41:49 2017.