Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 14036. 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 17-Nov-2016 ****************************************** %chk=H:\Third Year TS\Exercise 3\Exo product frq.chk Default route: MaxDisk=10GB ---------------------------------------------------- # freq pm6 geom=connectivity integral=grid=ultrafine ---------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 2.01525 -0.27018 -0.45226 O 3.15665 -0.24197 0.46394 O 1.32448 1.26009 -0.54683 C -3.22576 0.32477 -0.16221 C -2.16023 1.20728 0.02846 C -0.86585 0.71346 0.23136 C -1.71005 -1.55633 0.03616 C -2.9981 -1.05599 -0.16244 H -4.23183 0.71103 -0.31557 H -2.33729 2.28218 0.01578 H -1.54172 -2.63155 0.0378 H -3.82884 -1.74328 -0.31766 C -0.63459 -0.67657 0.2411 C 0.73125 -1.19707 0.49004 H 0.97297 -1.14683 1.5743 C 0.30501 1.64249 0.38429 H 0.08029 2.68673 0.08717 H 0.71753 1.6408 1.41128 H 0.83484 -2.26657 0.2298 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 16 0 2.015247 -0.270175 -0.452256 2 8 0 3.156646 -0.241966 0.463941 3 8 0 1.324478 1.260087 -0.546829 4 6 0 -3.225763 0.324774 -0.162210 5 6 0 -2.160227 1.207277 0.028462 6 6 0 -0.865847 0.713460 0.231360 7 6 0 -1.710052 -1.556331 0.036161 8 6 0 -2.998097 -1.055990 -0.162437 9 1 0 -4.231834 0.711032 -0.315571 10 1 0 -2.337285 2.282177 0.015783 11 1 0 -1.541724 -2.631545 0.037804 12 1 0 -3.828843 -1.743280 -0.317660 13 6 0 -0.634590 -0.676574 0.241098 14 6 0 0.731253 -1.197069 0.490039 15 1 0 0.972971 -1.146830 1.574295 16 6 0 0.305013 1.642491 0.384286 17 1 0 0.080287 2.686732 0.087166 18 1 0 0.717525 1.640796 1.411284 19 1 0 0.834844 -2.266571 0.229803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.463900 0.000000 3 O 1.681609 2.575783 0.000000 4 C 5.282639 6.438043 4.661270 0.000000 5 C 4.455170 5.528027 3.532268 1.396615 0.000000 6 C 3.120188 4.140940 2.387866 2.423877 1.400158 7 C 3.971222 5.059180 4.180964 2.423899 2.800044 8 C 5.082826 6.239859 4.919006 1.399407 2.420918 9 H 6.325146 7.490359 5.588161 1.088528 2.157817 10 H 5.067356 6.062625 3.843138 2.156966 1.089459 11 H 4.297472 5.288323 4.868440 3.408198 3.888340 12 H 6.028395 7.187621 5.969041 2.159796 3.407325 13 C 2.769032 3.822566 2.865211 2.807051 2.433450 14 C 1.842741 2.606805 2.732147 4.289453 3.788745 15 H 2.441674 2.611532 3.227379 4.776027 4.212879 16 C 2.698702 3.418967 1.432661 3.808072 2.528523 17 H 3.574681 4.264178 1.996316 4.070749 2.685542 18 H 2.967941 3.223595 2.085075 4.444920 3.222048 19 H 2.417468 3.089435 3.644203 4.832936 4.591145 6 7 8 9 10 6 C 0.000000 7 C 2.429555 0.000000 8 C 2.798664 1.396009 0.000000 9 H 3.410133 3.409404 2.160538 0.000000 10 H 2.161591 3.889470 3.407608 2.483467 0.000000 11 H 3.418089 1.088312 2.154876 4.305158 4.977757 12 H 3.887974 2.156250 1.089312 2.487178 4.305837 13 C 1.409173 1.404489 2.427542 3.895574 3.421132 14 C 2.503550 2.508993 3.788625 5.377926 4.663260 15 H 2.940307 3.119641 4.335190 5.840654 5.014463 16 C 1.502464 3.796596 4.300144 4.684058 2.743489 17 H 2.193117 4.605594 4.852496 4.760249 2.452226 18 H 2.181568 4.243314 4.853360 5.323781 3.419160 19 H 3.431171 2.649233 4.038663 5.902099 5.549713 11 12 13 14 15 11 H 0.000000 12 H 2.479170 0.000000 13 C 2.164748 3.413697 0.000000 14 C 2.725557 4.663175 1.482705 0.000000 15 H 3.299829 5.195446 2.140749 1.112008 0.000000 16 C 4.668819 5.389336 2.506276 2.873320 3.105254 17 H 5.560344 5.922009 3.441885 3.958532 4.207688 18 H 5.024296 5.925427 2.927073 2.983682 2.804048 19 H 2.412083 4.724778 2.165053 1.105572 1.755152 16 17 18 19 16 C 0.000000 17 H 1.108703 0.000000 18 H 1.106749 1.803703 0.000000 19 H 3.947829 5.012476 4.083770 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 16 0 2.053914 -0.319669 -0.493577 2 8 0 3.202127 -0.361147 0.413556 3 8 0 1.414099 1.235045 -0.529727 4 6 0 -3.162040 0.438584 -0.139807 5 6 0 -2.066227 1.278078 0.072270 6 6 0 -0.787687 0.734815 0.247326 7 6 0 -1.708769 -1.497561 -0.018830 8 6 0 -2.980729 -0.948141 -0.189417 9 1 0 -4.155686 0.863120 -0.271447 10 1 0 -2.207290 2.358058 0.098041 11 1 0 -1.576520 -2.577183 -0.055569 12 1 0 -3.835102 -1.601673 -0.361299 13 6 0 -0.603026 -0.661634 0.207327 14 6 0 0.746370 -1.235512 0.426887 15 1 0 0.997367 -1.230934 1.510188 16 6 0 0.414677 1.618594 0.422409 17 1 0 0.222917 2.679391 0.163257 18 1 0 0.834220 1.567612 1.445286 19 1 0 0.812243 -2.298203 0.129166 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4185930 0.6905627 0.5684859 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 341.0666505147 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=1902523. 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) = -0.788701768594E-01 A.U. after 21 cycles NFock= 20 Conv=0.83D-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=2.78D-01 Max=3.27D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.97D-02 Max=4.88D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.06D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.61D-03 Max=3.50D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.18D-03 Max=1.25D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.25D-04 Max=2.74D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=9.27D-05 Max=9.07D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.47D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 58 RMS=5.53D-06 Max=5.89D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.56D-06 Max=1.76D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.73D-07 Max=4.16D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=9.85D-08 Max=1.02D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.15D-08 Max=1.64D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=3.89D-09 Max=3.36D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 94.66 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 -- -1.15976 -1.11230 -1.07154 -1.00408 -0.98266 Alpha occ. eigenvalues -- -0.91675 -0.87084 -0.80670 -0.78776 -0.71688 Alpha occ. eigenvalues -- -0.65353 -0.62150 -0.61065 -0.58661 -0.56317 Alpha occ. eigenvalues -- -0.54453 -0.53554 -0.52746 -0.51854 -0.49440 Alpha occ. eigenvalues -- -0.47644 -0.46801 -0.45628 -0.44899 -0.40694 Alpha occ. eigenvalues -- -0.39926 -0.36632 -0.35908 -0.32605 Alpha virt. eigenvalues -- -0.00520 -0.00222 0.01035 0.03074 0.04479 Alpha virt. eigenvalues -- 0.08332 0.11278 0.12337 0.13329 0.15698 Alpha virt. eigenvalues -- 0.16407 0.16872 0.17351 0.17571 0.18314 Alpha virt. eigenvalues -- 0.19026 0.19521 0.19905 0.20428 0.20776 Alpha virt. eigenvalues -- 0.20997 0.21368 0.21501 0.21778 0.22141 Alpha virt. eigenvalues -- 0.23001 0.23415 0.26621 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.779396 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.699589 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.562170 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.167084 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.123426 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.102357 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 C 4.206672 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.110837 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.848977 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850883 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.846065 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853985 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 C 3.907030 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.611400 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.792100 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.018010 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.845720 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.863612 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 C 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.810684 Mulliken charges: 1 1 S 1.220604 2 O -0.699589 3 O -0.562170 4 C -0.167084 5 C -0.123426 6 C -0.102357 7 C -0.206672 8 C -0.110837 9 H 0.151023 10 H 0.149117 11 H 0.153935 12 H 0.146015 13 C 0.092970 14 C -0.611400 15 H 0.207900 16 C -0.018010 17 H 0.154280 18 H 0.136388 19 H 0.189316 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.220604 2 O -0.699589 3 O -0.562170 4 C -0.016062 5 C 0.025690 6 C -0.102357 7 C -0.052738 8 C 0.035178 13 C 0.092970 14 C -0.214184 16 C 0.272657 APT charges: 1 1 S 1.589119 2 O -0.821590 3 O -0.760973 4 C -0.264079 5 C -0.105161 6 C -0.148478 7 C -0.272221 8 C -0.102058 9 H 0.194474 10 H 0.173824 11 H 0.181169 12 H 0.182122 13 C 0.209377 14 C -0.817863 15 H 0.207473 16 C 0.105040 17 H 0.129123 18 H 0.105999 19 H 0.214659 Sum of APT charges = -0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.589119 2 O -0.821590 3 O -0.760973 4 C -0.069604 5 C 0.068663 6 C -0.148478 7 C -0.091052 8 C 0.080064 13 C 0.209377 14 C -0.395730 16 C 0.340162 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.0876 Y= -0.8259 Z= -0.6316 Tot= 4.2178 N-N= 3.410666505147D+02 E-N=-6.103374417312D+02 KE=-3.436848187890D+01 Exact polarizability: 142.485 -4.178 103.097 8.376 -0.704 38.388 Approx polarizability: 107.283 -6.567 95.937 10.584 -0.700 30.331 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.4828 -0.0992 -0.0107 1.7470 2.5317 5.6982 Low frequencies --- 52.2851 117.7407 147.2758 Diagonal vibrational polarizability: 28.7070401 33.2991279 47.0363686 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 -- 52.2844 117.7405 147.2754 Red. masses -- 5.8300 4.9942 3.6310 Frc consts -- 0.0094 0.0408 0.0464 IR Inten -- 4.0719 3.0580 4.9546 Atom AN X Y Z X Y Z X Y Z 1 16 0.10 0.00 0.03 0.05 0.08 0.00 -0.02 0.02 -0.05 2 8 -0.11 0.14 0.32 0.02 -0.19 0.01 -0.07 0.17 0.03 3 8 -0.01 -0.06 -0.17 0.14 0.12 0.19 -0.08 -0.01 -0.04 4 6 -0.03 0.03 0.20 -0.04 -0.03 -0.01 0.07 0.06 -0.17 5 6 0.00 0.00 0.11 -0.02 -0.01 -0.20 0.10 0.01 -0.10 6 6 0.02 -0.02 -0.06 -0.02 0.00 -0.15 0.04 -0.05 0.08 7 6 -0.04 0.01 -0.07 -0.05 -0.02 0.15 -0.05 -0.02 0.16 8 6 -0.05 0.03 0.10 -0.07 -0.04 0.22 -0.01 0.04 0.03 9 1 -0.04 0.05 0.34 -0.04 -0.04 -0.02 0.12 0.11 -0.36 10 1 0.02 0.00 0.18 -0.01 -0.01 -0.35 0.16 0.02 -0.20 11 1 -0.06 0.01 -0.14 -0.06 -0.03 0.28 -0.12 -0.03 0.29 12 1 -0.08 0.05 0.16 -0.10 -0.06 0.44 -0.04 0.07 0.07 13 6 0.00 -0.02 -0.14 -0.02 0.00 -0.08 0.00 -0.06 0.09 14 6 -0.01 -0.09 -0.24 -0.01 -0.02 -0.19 0.01 -0.10 -0.09 15 1 -0.06 -0.33 -0.22 -0.02 -0.21 -0.18 0.10 -0.27 -0.11 16 6 0.03 -0.02 -0.14 -0.06 0.03 0.00 0.06 -0.10 0.16 17 1 0.01 -0.03 -0.18 -0.06 0.03 -0.01 0.08 -0.05 0.38 18 1 0.07 0.03 -0.16 -0.24 0.02 0.08 0.17 -0.31 0.10 19 1 -0.05 -0.04 -0.46 -0.02 0.03 -0.36 -0.02 -0.05 -0.27 4 5 6 A A A Frequencies -- 237.1358 273.8117 291.8200 Red. masses -- 4.6700 4.4640 4.7894 Frc consts -- 0.1547 0.1972 0.2403 IR Inten -- 16.1272 2.6010 19.5234 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.07 0.04 0.12 -0.01 0.07 0.15 0.06 -0.01 2 8 0.13 0.26 -0.10 0.26 0.08 -0.12 0.10 -0.17 0.05 3 8 0.06 -0.03 0.09 -0.03 -0.09 0.03 -0.20 -0.11 -0.15 4 6 -0.06 0.05 0.11 -0.08 0.05 -0.10 -0.08 -0.01 -0.02 5 6 0.02 0.02 -0.13 -0.08 0.00 0.11 -0.10 0.04 -0.06 6 6 -0.01 -0.05 -0.14 -0.08 -0.03 0.07 -0.10 0.06 0.02 7 6 -0.07 0.00 -0.14 -0.11 0.03 0.12 0.01 0.04 -0.02 8 6 -0.10 0.04 0.11 -0.07 0.05 -0.09 -0.03 -0.01 0.06 9 1 -0.07 0.07 0.29 -0.04 0.08 -0.25 -0.09 -0.05 -0.04 10 1 0.08 0.03 -0.22 -0.07 0.00 0.24 -0.12 0.04 -0.13 11 1 -0.11 0.00 -0.24 -0.16 0.02 0.23 0.04 0.04 -0.04 12 1 -0.15 0.06 0.28 -0.05 0.06 -0.22 -0.01 -0.05 0.15 13 6 -0.04 -0.06 -0.14 -0.04 -0.02 0.06 -0.02 0.07 -0.03 14 6 -0.03 0.01 0.09 -0.01 -0.07 -0.09 0.03 0.17 0.00 15 1 -0.17 0.23 0.12 -0.02 -0.35 -0.10 0.01 0.31 0.01 16 6 0.01 -0.13 0.08 -0.09 0.02 -0.08 0.02 -0.13 0.14 17 1 0.09 -0.08 0.26 -0.13 -0.04 -0.33 0.17 -0.03 0.47 18 1 -0.08 -0.33 0.11 -0.13 0.26 -0.06 0.15 -0.50 0.06 19 1 0.04 -0.03 0.29 -0.08 0.01 -0.38 0.06 0.13 0.14 7 8 9 A A A Frequencies -- 343.5622 348.7632 428.2239 Red. masses -- 3.9471 4.3057 3.3025 Frc consts -- 0.2745 0.3086 0.3568 IR Inten -- 7.7547 13.0325 38.1159 Atom AN X Y Z X Y Z X Y Z 1 16 0.04 0.11 -0.02 -0.05 0.10 0.12 -0.08 0.02 0.13 2 8 -0.01 -0.07 0.04 0.08 -0.10 -0.07 0.07 -0.02 -0.07 3 8 0.07 0.11 -0.07 -0.18 0.00 -0.09 0.03 0.10 -0.14 4 6 0.01 0.07 0.00 0.06 0.07 0.07 0.02 -0.07 0.03 5 6 0.08 -0.05 0.10 0.13 0.00 -0.14 -0.01 -0.01 0.05 6 6 0.04 -0.18 -0.05 0.06 -0.09 0.05 0.05 0.07 -0.14 7 6 -0.16 -0.09 0.06 0.02 -0.01 -0.15 -0.01 -0.02 0.08 8 6 -0.10 0.06 -0.08 0.01 0.06 0.08 0.01 -0.06 -0.07 9 1 0.05 0.18 0.00 0.07 0.11 0.17 0.01 -0.08 0.11 10 1 0.17 -0.04 0.25 0.25 0.02 -0.39 -0.10 -0.03 0.20 11 1 -0.30 -0.11 0.17 -0.02 -0.01 -0.41 0.03 -0.02 0.29 12 1 -0.15 0.16 -0.19 -0.04 0.10 0.19 0.03 -0.06 -0.17 13 6 -0.06 -0.19 0.00 0.04 -0.10 0.04 -0.04 0.06 -0.06 14 6 0.03 0.07 0.11 0.03 -0.13 0.04 -0.09 -0.03 0.00 15 1 0.03 0.41 0.11 0.00 -0.35 0.04 -0.22 -0.33 0.02 16 6 -0.01 -0.10 -0.08 -0.08 0.07 -0.02 0.13 -0.03 0.01 17 1 -0.15 -0.10 0.00 -0.22 0.02 -0.13 0.20 0.07 0.41 18 1 0.00 -0.10 -0.08 0.01 0.25 -0.06 0.18 -0.41 -0.02 19 1 0.25 0.02 0.37 0.08 -0.06 -0.19 -0.11 0.03 -0.28 10 11 12 A A A Frequencies -- 447.6883 469.9699 556.1379 Red. masses -- 3.0413 3.6417 4.0231 Frc consts -- 0.3591 0.4739 0.7331 IR Inten -- 10.9774 0.2580 5.2651 Atom AN X Y Z X Y Z X Y Z 1 16 -0.04 -0.01 0.04 0.01 0.00 0.02 0.02 0.01 0.00 2 8 0.00 -0.01 -0.01 0.03 0.01 -0.01 0.02 0.02 -0.01 3 8 -0.10 -0.04 0.02 0.12 0.07 -0.07 -0.08 -0.12 0.06 4 6 0.09 0.03 -0.16 0.01 -0.07 -0.14 0.19 -0.07 0.11 5 6 0.03 0.03 0.15 0.01 -0.08 0.04 0.14 0.04 -0.06 6 6 0.02 -0.02 -0.06 0.04 0.03 0.22 0.08 0.04 0.06 7 6 0.04 -0.03 0.01 -0.08 -0.01 -0.14 -0.09 -0.15 0.07 8 6 0.04 0.02 0.13 -0.15 -0.10 0.14 -0.03 -0.09 -0.10 9 1 0.13 0.04 -0.43 0.09 0.01 -0.44 0.17 -0.02 0.31 10 1 -0.01 0.01 0.50 -0.05 -0.08 -0.05 0.08 0.04 -0.23 11 1 -0.01 -0.04 0.20 0.04 0.02 -0.44 -0.04 -0.14 0.27 12 1 -0.02 0.02 0.43 -0.20 -0.10 0.41 -0.10 0.06 -0.29 13 6 0.06 -0.01 -0.27 -0.10 0.02 0.03 -0.15 0.01 -0.10 14 6 0.02 0.00 -0.01 -0.09 0.06 -0.01 -0.13 0.14 -0.10 15 1 -0.18 0.20 0.04 -0.11 0.05 0.00 -0.22 0.33 -0.07 16 6 -0.05 0.04 0.02 0.13 0.04 -0.01 0.03 0.11 0.06 17 1 -0.07 0.03 -0.05 0.04 0.01 -0.08 0.03 0.05 -0.21 18 1 -0.08 0.10 0.03 0.27 0.15 -0.07 0.05 0.36 0.06 19 1 0.10 -0.05 0.20 -0.08 0.06 -0.03 -0.08 0.10 0.07 13 14 15 A A A Frequencies -- 579.2530 638.3328 694.4344 Red. masses -- 5.4945 8.0005 4.5567 Frc consts -- 1.0862 1.9207 1.2947 IR Inten -- 4.7286 73.7232 20.8891 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.01 0.02 -0.08 0.26 0.00 -0.10 0.02 0.08 2 8 0.01 0.01 -0.01 -0.08 0.02 -0.05 -0.02 0.00 -0.03 3 8 0.09 0.02 -0.01 0.13 -0.46 0.11 0.11 -0.05 -0.03 4 6 0.17 0.06 -0.01 -0.01 -0.02 -0.05 -0.14 0.04 0.04 5 6 -0.05 0.28 0.04 0.00 -0.04 0.05 -0.05 -0.04 -0.06 6 6 -0.18 -0.03 0.01 0.05 0.04 -0.14 -0.07 -0.06 0.28 7 6 0.08 -0.25 -0.06 0.00 0.07 -0.05 0.05 0.01 0.08 8 6 0.22 0.02 0.09 -0.05 -0.03 0.03 0.09 0.08 -0.03 9 1 0.10 -0.15 -0.19 0.01 0.01 -0.08 -0.15 -0.02 0.02 10 1 -0.01 0.27 -0.01 -0.07 -0.05 0.30 0.09 -0.01 -0.51 11 1 0.13 -0.22 -0.32 0.05 0.07 -0.12 -0.04 0.00 0.29 12 1 0.10 0.16 0.10 -0.04 -0.07 0.16 0.17 0.00 -0.18 13 6 -0.15 -0.02 0.13 0.01 0.02 0.09 0.08 -0.01 -0.21 14 6 -0.10 0.10 -0.04 -0.02 -0.01 0.08 0.09 0.11 -0.12 15 1 -0.05 -0.11 -0.05 0.10 -0.19 0.03 -0.15 0.20 -0.04 16 6 -0.09 -0.19 -0.11 0.13 -0.12 -0.06 0.06 -0.14 -0.04 17 1 -0.08 -0.16 -0.04 0.46 -0.12 -0.33 -0.07 -0.19 -0.20 18 1 -0.14 -0.25 -0.08 0.02 -0.08 -0.01 0.21 0.08 -0.10 19 1 -0.12 0.14 -0.25 0.04 0.07 -0.16 0.25 0.07 0.01 16 17 18 A A A Frequencies -- 743.8792 799.5525 830.2386 Red. masses -- 4.6339 1.2234 5.1165 Frc consts -- 1.5108 0.4608 2.0779 IR Inten -- 25.7034 53.8933 8.4563 Atom AN X Y Z X Y Z X Y Z 1 16 -0.08 -0.09 0.07 0.00 0.01 0.01 -0.01 -0.01 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 3 8 -0.05 -0.02 0.02 -0.01 -0.01 0.01 0.01 0.03 0.01 4 6 0.00 0.00 -0.01 0.00 -0.01 0.06 0.27 -0.11 0.05 5 6 0.08 -0.11 0.03 0.00 0.01 0.05 0.05 0.16 0.03 6 6 0.07 -0.05 -0.14 0.00 0.01 -0.04 -0.08 -0.01 0.08 7 6 -0.01 0.03 -0.01 -0.01 0.01 0.05 -0.05 0.25 -0.02 8 6 -0.06 0.01 0.02 -0.02 -0.01 0.06 -0.22 -0.17 -0.06 9 1 0.08 0.14 -0.12 0.10 0.03 -0.55 0.30 0.02 0.01 10 1 0.12 -0.10 0.16 0.04 0.02 -0.35 -0.02 0.14 -0.23 11 1 0.02 0.05 -0.38 0.07 0.04 -0.39 0.10 0.24 0.28 12 1 -0.03 0.01 -0.09 0.08 0.02 -0.54 -0.23 -0.12 0.04 13 6 -0.01 -0.02 0.16 0.01 0.00 -0.02 0.10 0.07 -0.06 14 6 0.19 0.35 -0.18 -0.01 -0.05 -0.03 0.11 0.01 0.06 15 1 0.25 0.02 -0.16 -0.04 0.14 -0.01 0.09 -0.22 0.06 16 6 -0.02 0.00 -0.01 0.00 0.01 -0.02 -0.14 -0.19 -0.09 17 1 0.00 0.02 0.08 0.07 0.04 0.08 -0.20 -0.17 -0.05 18 1 -0.13 -0.09 0.04 -0.05 -0.09 0.00 -0.19 -0.20 -0.05 19 1 0.20 0.36 -0.42 0.01 -0.10 0.18 0.08 0.05 -0.14 19 20 21 A A A Frequencies -- 863.1425 881.4480 902.6054 Red. masses -- 1.8040 2.9553 1.4553 Frc consts -- 0.7919 1.3528 0.6986 IR Inten -- 80.1107 4.6945 10.4403 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.01 -0.04 0.02 0.01 0.01 0.00 0.00 -0.01 2 8 -0.03 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 0.00 3 8 -0.01 0.00 0.01 -0.02 0.02 0.01 0.01 0.01 -0.01 4 6 -0.03 0.02 0.05 0.02 0.01 -0.03 0.01 0.00 -0.04 5 6 0.02 -0.07 0.03 0.09 -0.15 -0.03 -0.01 0.05 -0.10 6 6 0.03 -0.03 -0.01 0.06 -0.07 0.00 -0.02 0.00 0.02 7 6 0.01 -0.01 -0.02 0.06 0.15 0.06 -0.03 -0.01 0.09 8 6 0.03 0.02 0.03 0.08 0.02 0.02 -0.03 -0.02 0.06 9 1 0.04 0.06 -0.33 0.03 0.08 0.20 -0.05 -0.05 0.25 10 1 0.12 -0.05 -0.23 0.17 -0.14 0.26 -0.12 0.01 0.53 11 1 -0.01 -0.02 0.17 0.24 0.17 -0.19 0.08 0.02 -0.54 12 1 0.06 0.03 -0.15 0.18 -0.09 -0.01 0.03 0.03 -0.40 13 6 0.00 0.03 -0.07 0.00 0.10 0.04 0.02 0.00 -0.06 14 6 -0.05 0.10 0.16 -0.22 0.01 -0.07 0.04 0.01 0.05 15 1 -0.22 -0.51 0.15 -0.23 0.28 -0.05 -0.08 -0.18 0.07 16 6 -0.01 -0.02 0.02 -0.09 -0.15 -0.03 0.02 -0.02 0.04 17 1 -0.08 -0.05 -0.08 -0.30 -0.19 -0.10 -0.08 -0.07 -0.13 18 1 -0.03 0.08 0.03 -0.10 -0.01 -0.01 0.09 0.17 0.01 19 1 -0.09 0.26 -0.51 -0.42 -0.05 0.19 0.10 0.05 -0.13 22 23 24 A A A Frequencies -- 949.0193 970.8317 984.8806 Red. masses -- 1.5586 1.7108 1.6974 Frc consts -- 0.8271 0.9501 0.9700 IR Inten -- 8.4747 6.0902 0.6384 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 2 8 -0.02 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 3 8 0.01 -0.02 0.02 0.02 -0.03 0.02 -0.01 0.01 0.00 4 6 0.02 0.00 -0.09 0.01 -0.01 0.00 0.02 0.01 -0.15 5 6 0.02 -0.04 0.08 0.05 -0.04 -0.09 -0.03 0.00 0.10 6 6 -0.01 0.01 0.04 -0.02 0.01 0.10 0.01 0.00 -0.04 7 6 0.00 -0.01 0.10 0.02 0.00 -0.08 0.01 0.00 -0.08 8 6 0.01 0.02 -0.05 -0.01 0.02 0.09 -0.02 -0.01 0.14 9 1 -0.04 0.03 0.45 0.04 0.08 0.01 -0.10 -0.05 0.57 10 1 0.09 -0.01 -0.37 -0.02 -0.06 0.42 0.06 0.03 -0.40 11 1 0.05 0.01 -0.46 -0.09 -0.03 0.35 -0.03 -0.01 0.28 12 1 -0.03 0.00 0.24 0.07 0.05 -0.42 0.09 0.03 -0.55 13 6 0.00 -0.01 -0.05 0.00 -0.01 0.00 0.00 0.01 0.02 14 6 -0.01 0.01 0.03 -0.01 0.01 0.00 0.00 0.00 -0.01 15 1 -0.18 -0.10 0.06 -0.01 0.00 0.00 0.07 0.02 -0.02 16 6 -0.05 0.07 -0.08 -0.08 0.08 -0.10 0.02 -0.02 0.03 17 1 0.21 0.16 0.25 0.24 0.20 0.34 -0.06 -0.05 -0.09 18 1 -0.13 -0.34 -0.03 -0.12 -0.46 -0.06 0.03 0.13 0.02 19 1 0.08 0.05 -0.08 0.00 0.01 -0.02 -0.04 -0.01 0.02 25 26 27 A A A Frequencies -- 1043.6113 1067.9671 1081.6731 Red. masses -- 1.5870 8.2560 2.5770 Frc consts -- 1.0184 5.5480 1.7765 IR Inten -- 43.1749 188.7240 80.2632 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.01 0.01 -0.20 0.01 -0.17 0.03 0.00 0.03 2 8 -0.06 0.00 -0.04 0.42 -0.02 0.32 -0.05 0.00 -0.04 3 8 -0.04 0.03 0.02 -0.02 0.03 0.00 -0.14 0.09 0.10 4 6 -0.02 -0.07 -0.01 -0.02 -0.10 -0.01 -0.03 -0.04 -0.01 5 6 0.05 0.02 0.01 0.11 -0.02 0.01 0.06 -0.01 0.00 6 6 -0.03 0.05 -0.02 -0.06 0.09 0.02 -0.03 0.07 0.04 7 6 0.07 0.05 -0.01 0.10 0.03 0.02 0.04 -0.04 0.02 8 6 -0.02 0.05 0.01 -0.03 0.10 0.00 -0.03 0.05 0.00 9 1 0.03 0.04 0.00 0.10 0.19 0.03 0.04 0.14 0.02 10 1 -0.14 0.00 0.01 -0.20 -0.06 -0.01 -0.11 -0.03 0.01 11 1 -0.08 0.02 0.09 -0.17 0.00 -0.05 -0.15 -0.06 -0.07 12 1 0.12 -0.14 0.00 0.17 -0.16 0.01 0.03 -0.02 0.00 13 6 -0.04 -0.07 0.06 -0.07 -0.08 -0.03 -0.03 -0.02 -0.06 14 6 -0.01 -0.02 -0.03 -0.04 -0.01 0.03 0.02 0.01 0.03 15 1 -0.67 0.06 0.13 -0.03 -0.11 0.03 0.53 -0.06 -0.10 16 6 0.05 -0.04 -0.01 0.01 -0.06 0.00 0.17 -0.11 -0.14 17 1 0.09 -0.04 -0.14 0.36 -0.04 -0.32 0.37 -0.05 -0.28 18 1 -0.08 0.08 0.04 -0.30 0.02 0.13 -0.25 0.00 0.06 19 1 0.60 0.03 -0.05 0.16 0.02 -0.09 -0.47 -0.04 0.05 28 29 30 A A A Frequencies -- 1103.4973 1129.5186 1149.5464 Red. masses -- 2.6642 1.3040 1.4367 Frc consts -- 1.9114 0.9802 1.1186 IR Inten -- 7.8532 21.2742 7.9870 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 0.00 -0.03 0.01 0.00 0.01 0.00 0.00 0.00 2 8 0.05 -0.01 0.04 -0.02 0.00 -0.02 0.00 0.00 0.00 3 8 -0.10 0.04 0.09 0.04 0.01 -0.09 0.01 -0.01 0.00 4 6 -0.02 0.13 0.01 -0.01 0.03 0.00 -0.10 0.03 -0.01 5 6 -0.09 0.00 -0.02 -0.01 0.00 0.00 0.05 0.08 0.01 6 6 0.07 -0.07 0.02 -0.01 -0.02 0.02 -0.03 0.00 -0.01 7 6 -0.09 -0.04 -0.03 -0.01 -0.01 0.00 0.07 -0.04 0.01 8 6 0.03 -0.12 0.00 0.00 -0.03 0.00 -0.08 -0.06 -0.02 9 1 -0.13 -0.16 -0.03 0.00 0.04 0.00 0.07 0.42 0.03 10 1 0.42 0.07 0.09 0.19 0.02 0.04 0.46 0.13 0.08 11 1 0.45 0.02 0.12 0.14 0.01 0.03 0.40 0.00 0.05 12 1 -0.16 0.14 -0.01 -0.03 0.01 0.00 0.26 -0.50 0.01 13 6 0.02 0.12 0.04 0.01 0.01 0.00 -0.02 -0.03 -0.01 14 6 0.04 -0.03 -0.02 0.00 -0.01 -0.01 -0.01 0.00 0.01 15 1 -0.46 -0.02 0.11 0.02 0.03 -0.01 0.12 0.01 -0.03 16 6 0.12 -0.04 -0.13 -0.03 0.01 0.09 -0.01 0.02 0.00 17 1 0.20 0.02 -0.02 0.48 0.00 -0.33 -0.08 0.02 0.08 18 1 -0.06 -0.11 -0.02 -0.68 0.01 0.33 0.15 0.03 -0.06 19 1 0.30 -0.01 0.05 0.01 -0.01 0.01 -0.03 0.01 -0.03 31 32 33 A A A Frequencies -- 1156.5527 1198.0606 1237.5250 Red. masses -- 1.4193 1.1422 1.2472 Frc consts -- 1.1185 0.9659 1.1254 IR Inten -- 8.8659 58.1685 20.8888 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 2 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 4 6 -0.01 0.02 0.00 0.00 0.00 0.00 0.03 0.04 0.01 5 6 0.01 -0.07 0.00 0.00 -0.01 0.00 -0.07 0.00 -0.01 6 6 0.00 0.09 0.00 0.01 0.01 0.00 0.01 -0.05 0.00 7 6 0.03 -0.09 0.00 -0.01 0.01 0.01 -0.04 -0.01 -0.01 8 6 -0.02 0.01 0.00 0.01 0.01 0.00 0.03 -0.05 0.00 9 1 0.22 0.58 0.07 -0.04 -0.09 -0.01 0.22 0.52 0.06 10 1 -0.32 -0.10 -0.06 -0.05 -0.01 -0.01 -0.32 -0.03 -0.05 11 1 0.40 -0.04 0.06 0.19 0.04 0.01 -0.36 -0.05 -0.05 12 1 -0.29 0.37 -0.02 -0.03 0.07 -0.01 0.22 -0.30 0.02 13 6 -0.02 0.07 0.00 -0.02 0.00 -0.02 0.05 0.02 0.02 14 6 0.05 -0.03 0.00 -0.06 -0.06 0.05 0.03 -0.02 0.01 15 1 -0.02 -0.07 0.01 0.38 0.55 -0.07 -0.23 0.32 0.07 16 6 -0.04 -0.05 0.01 0.00 -0.01 -0.01 0.03 0.01 -0.01 17 1 -0.16 -0.07 -0.03 0.01 0.01 0.03 0.03 0.01 0.03 18 1 0.02 0.00 -0.02 0.00 0.02 -0.01 -0.07 0.01 0.04 19 1 0.15 -0.05 0.10 0.37 0.16 -0.56 -0.22 0.05 -0.26 34 35 36 A A A Frequencies -- 1245.7657 1264.3443 1270.4979 Red. masses -- 1.2857 1.2135 1.1416 Frc consts -- 1.1756 1.1429 1.0857 IR Inten -- 34.7599 16.5714 31.6172 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 8 0.00 0.01 0.00 0.01 -0.03 -0.02 0.00 0.00 0.00 4 6 -0.01 -0.05 0.00 -0.04 0.00 -0.01 -0.02 0.00 0.00 5 6 0.00 0.01 0.00 0.04 0.03 0.00 0.03 0.01 0.00 6 6 -0.08 -0.03 -0.02 0.03 0.01 0.02 0.02 0.04 0.01 7 6 0.07 0.01 0.01 0.02 -0.02 0.00 0.01 -0.03 0.00 8 6 -0.04 0.00 -0.01 -0.04 0.02 0.00 -0.02 0.00 0.00 9 1 0.02 0.03 0.00 -0.11 -0.19 -0.03 -0.06 -0.11 -0.02 10 1 0.24 0.03 0.04 -0.15 0.01 -0.01 0.13 0.02 0.02 11 1 0.08 0.01 0.01 0.19 0.00 0.03 -0.11 -0.04 -0.02 12 1 -0.34 0.40 -0.03 -0.04 0.03 0.00 -0.02 0.00 0.00 13 6 0.06 -0.05 0.02 -0.01 -0.02 0.00 -0.01 0.02 0.00 14 6 0.02 0.00 0.00 0.05 -0.01 0.01 0.05 -0.03 0.01 15 1 -0.31 0.31 0.08 -0.17 0.13 0.05 -0.10 0.16 0.04 16 6 0.00 0.01 0.02 0.06 0.00 -0.04 0.02 0.05 0.03 17 1 0.27 0.05 -0.04 -0.44 0.01 0.44 -0.42 -0.17 -0.49 18 1 0.26 0.11 -0.09 -0.51 0.21 0.21 -0.03 -0.65 0.01 19 1 -0.46 0.03 -0.25 -0.28 0.00 -0.11 -0.12 0.01 -0.12 37 38 39 A A A Frequencies -- 1271.7937 1293.3283 1354.9058 Red. masses -- 1.7396 1.6028 4.1255 Frc consts -- 1.6578 1.5796 4.4621 IR Inten -- 20.7669 40.8254 5.1285 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 2 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 3 8 -0.01 0.00 0.01 0.00 0.02 0.00 -0.02 0.01 0.01 4 6 0.02 0.02 0.00 -0.01 0.05 0.00 -0.16 0.09 -0.02 5 6 -0.02 0.04 0.00 0.06 0.01 0.01 0.07 0.15 0.02 6 6 -0.04 -0.14 -0.01 0.09 0.03 0.01 0.20 0.03 0.03 7 6 -0.01 0.06 0.00 -0.06 -0.03 -0.01 0.13 -0.08 0.02 8 6 0.00 0.02 0.00 -0.02 0.03 0.00 -0.11 -0.15 -0.03 9 1 0.03 0.05 0.01 -0.17 -0.34 -0.05 -0.22 -0.09 -0.04 10 1 -0.59 -0.05 -0.09 -0.39 -0.05 -0.07 -0.47 0.07 -0.07 11 1 0.61 0.12 0.10 0.33 0.01 0.05 -0.44 -0.15 -0.08 12 1 0.01 0.02 0.00 0.21 -0.28 0.02 -0.34 0.17 -0.04 13 6 0.03 -0.11 0.00 -0.05 0.00 0.00 0.25 -0.03 0.04 14 6 -0.08 0.05 -0.01 0.10 -0.02 0.01 -0.20 0.07 -0.03 15 1 0.06 -0.12 -0.03 -0.19 0.11 0.07 0.04 -0.05 -0.05 16 6 0.09 0.09 0.01 -0.12 -0.05 0.01 -0.08 -0.06 -0.02 17 1 -0.03 0.00 -0.21 0.39 0.02 -0.14 0.07 -0.03 -0.06 18 1 0.01 -0.31 0.01 0.26 0.02 -0.13 -0.02 -0.09 -0.02 19 1 -0.07 0.01 0.08 -0.30 -0.01 -0.09 0.16 0.05 0.04 40 41 42 A A A Frequencies -- 1491.8102 1531.2887 1638.5298 Red. masses -- 4.9597 5.0573 10.4152 Frc consts -- 6.5033 6.9869 16.4750 IR Inten -- 13.8634 38.4243 4.0586 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 4 6 -0.19 -0.18 -0.04 0.06 -0.17 0.00 0.14 0.45 0.05 5 6 -0.03 0.18 0.00 -0.21 0.01 -0.03 -0.12 -0.21 -0.03 6 6 0.26 -0.03 0.04 0.16 0.24 0.03 -0.07 0.38 0.01 7 6 -0.05 0.18 0.00 -0.20 -0.07 -0.04 0.12 0.20 0.03 8 6 0.24 -0.12 0.03 0.00 0.18 0.01 0.08 -0.35 -0.01 9 1 0.12 0.53 0.05 0.16 0.15 0.03 -0.07 -0.12 -0.02 10 1 0.05 0.16 0.01 0.45 0.10 0.07 0.08 -0.09 0.01 11 1 -0.03 0.15 0.00 0.48 0.01 0.08 -0.03 0.09 0.00 12 1 -0.23 0.46 -0.01 0.20 -0.13 0.02 -0.11 0.03 -0.02 13 6 -0.22 -0.11 -0.05 0.26 -0.20 0.03 -0.13 -0.47 -0.05 14 6 0.08 0.00 0.02 -0.09 0.06 -0.02 0.01 0.03 0.01 15 1 0.02 -0.04 0.01 -0.08 0.01 0.02 -0.02 -0.04 0.01 16 6 -0.06 -0.02 -0.01 -0.03 -0.06 -0.02 0.01 -0.03 0.00 17 1 0.06 0.01 -0.03 -0.15 -0.05 -0.03 -0.17 -0.02 -0.02 18 1 -0.03 -0.09 0.00 -0.08 -0.06 0.03 -0.03 0.01 0.02 19 1 -0.12 -0.01 0.00 -0.14 0.02 -0.03 -0.22 -0.02 -0.04 43 44 45 A A A Frequencies -- 1650.2121 2654.3535 2656.4097 Red. masses -- 10.9862 1.0845 1.0856 Frc consts -- 17.6269 4.5020 4.5134 IR Inten -- 16.8873 52.9614 99.0197 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.22 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.48 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.37 -0.18 0.05 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.47 -0.01 0.07 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.32 0.21 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.08 -0.06 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.13 0.05 0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 11 1 -0.14 -0.06 -0.03 0.00 -0.01 0.00 0.00 0.01 0.00 12 1 0.01 -0.13 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.26 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.03 -0.01 0.01 -0.01 -0.04 -0.06 0.01 0.03 0.04 15 1 0.04 -0.02 -0.03 0.15 -0.02 0.64 -0.11 0.02 -0.44 16 6 -0.03 0.00 -0.01 0.02 -0.03 0.04 0.02 -0.04 0.05 17 1 0.11 0.02 -0.01 -0.05 0.32 -0.05 -0.08 0.47 -0.08 18 1 -0.03 -0.07 0.03 -0.17 0.00 -0.43 -0.25 0.00 -0.61 19 1 -0.01 0.00 0.02 -0.04 0.47 0.10 0.03 -0.33 -0.07 46 47 48 A A A Frequencies -- 2720.4123 2736.4501 2747.3113 Red. masses -- 1.0458 1.0504 1.0696 Frc consts -- 4.5599 4.6340 4.7564 IR Inten -- 58.8650 91.4831 12.5423 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 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 -0.04 0.02 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 6 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.02 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.03 0.01 9 1 0.00 0.00 0.00 0.03 -0.01 0.00 0.49 -0.21 0.06 10 1 -0.01 0.06 0.00 0.00 -0.01 0.00 -0.07 0.51 0.01 11 1 0.00 0.00 0.00 -0.02 0.13 0.00 -0.04 0.33 0.01 12 1 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.45 -0.34 -0.09 13 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 -0.01 0.05 -0.02 0.00 0.00 0.00 15 1 0.01 0.00 0.03 0.14 0.02 0.58 -0.01 0.00 -0.03 16 6 0.01 0.05 0.02 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.15 -0.76 0.18 -0.01 0.05 -0.01 -0.01 0.03 -0.01 18 1 -0.22 0.04 -0.55 0.01 0.00 0.04 0.01 0.00 0.02 19 1 0.00 -0.05 -0.02 0.05 -0.75 -0.22 0.00 0.05 0.01 49 50 51 A A A Frequencies -- 2752.0517 2757.7280 2766.6285 Red. masses -- 1.0703 1.0718 1.0791 Frc consts -- 4.7761 4.8023 4.8665 IR Inten -- 66.7271 217.2574 134.4129 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.00 0.00 0.04 -0.02 0.01 -0.04 0.02 -0.01 5 6 0.01 -0.05 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 0.02 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 8 6 -0.04 -0.02 -0.01 -0.01 -0.01 0.00 -0.03 -0.03 -0.01 9 1 0.16 -0.07 0.02 -0.53 0.23 -0.07 0.53 -0.23 0.07 10 1 -0.09 0.70 0.02 -0.04 0.32 0.01 0.05 -0.35 -0.01 11 1 0.04 -0.31 -0.01 -0.09 0.71 0.02 -0.06 0.50 0.02 12 1 0.47 0.36 0.10 0.13 0.10 0.03 0.41 0.31 0.08 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.01 0.00 0.03 -0.01 0.00 -0.03 -0.01 0.00 -0.04 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.03 -0.01 0.00 0.01 0.00 0.01 -0.03 0.01 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 -0.01 0.06 0.02 -0.01 0.06 0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 8 and mass 15.99491 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 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 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 -- 746.194662613.435683174.64545 X 0.99997 0.00034 0.00741 Y -0.00040 0.99997 0.00798 Z -0.00740 -0.00798 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) 0.11607 0.03314 0.02728 Rotational constants (GHZ): 2.41859 0.69056 0.56849 Zero-point vibrational energy 356031.4 (Joules/Mol) 85.09355 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 75.23 169.40 211.90 341.19 393.95 (Kelvin) 419.86 494.31 501.79 616.12 644.12 676.18 800.16 833.41 918.42 999.13 1070.27 1150.38 1194.53 1241.87 1268.21 1298.65 1365.43 1396.81 1417.02 1501.52 1536.56 1556.28 1587.68 1625.12 1653.94 1664.02 1723.74 1780.52 1792.38 1819.11 1827.96 1829.83 1860.81 1949.40 2146.38 2203.18 2357.48 2374.28 3819.02 3821.98 3914.06 3937.14 3952.76 3959.58 3967.75 3980.56 Zero-point correction= 0.135605 (Hartree/Particle) Thermal correction to Energy= 0.144981 Thermal correction to Enthalpy= 0.145926 Thermal correction to Gibbs Free Energy= 0.100533 Sum of electronic and zero-point Energies= 0.056735 Sum of electronic and thermal Energies= 0.066111 Sum of electronic and thermal Enthalpies= 0.067055 Sum of electronic and thermal Free Energies= 0.021662 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.977 36.556 95.538 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.205 Vibrational 89.200 30.595 24.068 Vibration 1 0.596 1.977 4.729 Vibration 2 0.608 1.935 3.137 Vibration 3 0.617 1.906 2.707 Vibration 4 0.656 1.784 1.824 Vibration 5 0.676 1.722 1.572 Vibration 6 0.687 1.689 1.463 Vibration 7 0.722 1.588 1.196 Vibration 8 0.726 1.578 1.172 Vibration 9 0.790 1.409 0.864 Vibration 10 0.807 1.366 0.803 Vibration 11 0.827 1.317 0.738 Vibration 12 0.912 1.126 0.532 Vibration 13 0.936 1.076 0.487 Q Log10(Q) Ln(Q) Total Bot 0.573225D-46 -46.241675 -106.475391 Total V=0 0.135599D+17 16.132257 37.145895 Vib (Bot) 0.751771D-60 -60.123915 -138.440430 Vib (Bot) 1 0.395292D+01 0.596918 1.374455 Vib (Bot) 2 0.173656D+01 0.239690 0.551906 Vib (Bot) 3 0.137788D+01 0.139210 0.320542 Vib (Bot) 4 0.827945D+00 -0.081998 -0.188808 Vib (Bot) 5 0.704440D+00 -0.152156 -0.350352 Vib (Bot) 6 0.654661D+00 -0.183984 -0.423638 Vib (Bot) 7 0.539249D+00 -0.268211 -0.617578 Vib (Bot) 8 0.529435D+00 -0.276187 -0.635945 Vib (Bot) 9 0.407450D+00 -0.389925 -0.897837 Vib (Bot) 10 0.383768D+00 -0.415931 -0.957716 Vib (Bot) 11 0.358913D+00 -0.445010 -1.024674 Vib (Bot) 12 0.280518D+00 -0.552040 -1.271119 Vib (Bot) 13 0.263263D+00 -0.579609 -1.334600 Vib (V=0) 0.177835D+03 2.250017 5.180856 Vib (V=0) 1 0.448442D+01 0.651706 1.500609 Vib (V=0) 2 0.230711D+01 0.363068 0.835995 Vib (V=0) 3 0.196579D+01 0.293537 0.675894 Vib (V=0) 4 0.146721D+01 0.166492 0.383362 Vib (V=0) 5 0.136385D+01 0.134766 0.310311 Vib (V=0) 6 0.132376D+01 0.121809 0.280476 Vib (V=0) 7 0.123538D+01 0.091802 0.211382 Vib (V=0) 8 0.122822D+01 0.089275 0.205564 Vib (V=0) 9 0.114499D+01 0.058803 0.135398 Vib (V=0) 10 0.113030D+01 0.053194 0.122483 Vib (V=0) 11 0.111548D+01 0.047463 0.109287 Vib (V=0) 12 0.107332D+01 0.030727 0.070752 Vib (V=0) 13 0.106507D+01 0.027379 0.063043 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.890689D+06 5.949726 13.699750 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000261795 0.000007554 0.000171300 2 8 -0.000232197 0.000129763 0.000187363 3 8 0.000003485 -0.000076810 -0.000147826 4 6 -0.000015314 0.000017790 0.000132362 5 6 0.000019377 -0.000011394 0.000078906 6 6 -0.000013072 -0.000009340 -0.000041977 7 6 -0.000050294 0.000017714 -0.000052638 8 6 -0.000012434 0.000022544 0.000067164 9 1 0.000014421 -0.000003615 0.000021734 10 1 0.000005317 -0.000005116 0.000011028 11 1 -0.000007397 0.000006573 -0.000009106 12 1 0.000001016 0.000003911 0.000009292 13 6 0.000000172 -0.000015995 -0.000087221 14 6 0.000020177 -0.000081452 -0.000144046 15 1 -0.000010917 -0.000020264 -0.000056848 16 6 0.000015636 -0.000020881 -0.000099485 17 1 0.000001453 -0.000004020 -0.000010279 18 1 0.000002975 0.000001201 -0.000011531 19 1 -0.000004199 0.000041837 -0.000018191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000261795 RMS 0.000075240 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 --- 0.00074 0.00214 0.00475 0.00615 0.01373 Eigenvalues --- 0.01501 0.01640 0.02692 0.03374 0.03513 Eigenvalues --- 0.04094 0.04703 0.04853 0.05332 0.05446 Eigenvalues --- 0.05586 0.06014 0.06729 0.07048 0.08602 Eigenvalues --- 0.10298 0.10862 0.11636 0.12405 0.12862 Eigenvalues --- 0.16185 0.18386 0.20253 0.21607 0.22342 Eigenvalues --- 0.23682 0.29909 0.31769 0.33431 0.38021 Eigenvalues --- 0.43455 0.46508 0.49982 0.56609 0.57178 Eigenvalues --- 0.58091 0.61007 0.61877 0.64894 0.76920 Eigenvalues --- 0.92984 0.95301 1.02866 1.03520 1.22128 Eigenvalues --- 1.23819 Quadratic step=4.804D-01 exceeds max=3.000D-01 adjusted using Lamda=-4.524D-04. Angle between NR and scaled steps= 2.18 degrees. Angle between quadratic step and forces= 48.07 degrees. Linear search not attempted -- first point. TrRot= 0.002067 0.002913 0.010431 -0.472287 -0.004049 0.473130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 3.80826 0.00026 0.00000 0.04538 0.05078 3.85905 Y1 -0.51056 0.00001 0.00000 0.00523 0.00990 -0.50065 Z1 -0.85464 0.00017 0.00000 0.03962 0.06488 -0.78976 X2 5.96520 -0.00023 0.00000 -0.03987 -0.04120 5.92399 Y2 -0.45725 0.00013 0.00000 0.06630 0.07611 -0.38114 Z2 0.87672 0.00019 0.00000 0.14565 0.17815 1.05487 X3 2.50290 0.00000 0.00000 0.00227 0.00625 2.50915 Y3 2.38122 -0.00008 0.00000 -0.02312 -0.02008 2.36114 Z3 -1.03336 -0.00015 0.00000 -0.05059 -0.03548 -1.06883 X4 -6.09581 -0.00002 0.00000 -0.00587 -0.00335 -6.09916 Y4 0.61373 0.00002 0.00000 0.00587 0.00314 0.61687 Z4 -0.30653 0.00013 0.00000 0.04692 0.03422 -0.27231 X5 -4.08224 0.00002 0.00000 0.00313 0.00304 -4.07920 Y5 2.28142 -0.00001 0.00000 0.00003 -0.00038 2.28104 Z5 0.05379 0.00008 0.00000 0.02004 0.01156 0.06534 X6 -1.63621 -0.00001 0.00000 0.00856 0.00802 -1.62820 Y6 1.34824 -0.00001 0.00000 -0.00502 -0.00273 1.34552 Z6 0.43721 -0.00004 0.00000 -0.02308 -0.02100 0.41621 X7 -3.23153 -0.00005 0.00000 -0.00491 -0.00054 -3.23207 Y7 -2.94104 0.00002 0.00000 0.00073 0.00101 -2.94003 Z7 0.06833 -0.00005 0.00000 -0.01626 -0.01206 0.05627 X8 -5.66558 -0.00001 0.00000 -0.00924 -0.00445 -5.67003 Y8 -1.99553 0.00002 0.00000 0.00524 0.00284 -1.99269 Z8 -0.30696 0.00007 0.00000 0.02603 0.01969 -0.28727 X9 -7.99701 0.00001 0.00000 -0.00952 -0.00668 -8.00369 Y9 1.34366 0.00000 0.00000 0.01013 0.00531 1.34897 Z9 -0.59634 0.00002 0.00000 0.08245 0.06153 -0.53481 X10 -4.41683 0.00001 0.00000 0.00638 0.00463 -4.41220 Y10 4.31269 -0.00001 0.00000 0.00074 0.00003 4.31272 Z10 0.02983 0.00001 0.00000 0.03360 0.02018 0.05000 X11 -2.91344 -0.00001 0.00000 -0.00843 -0.00231 -2.91575 Y11 -4.97290 0.00001 0.00000 0.00013 0.00065 -4.97225 Z11 0.07144 -0.00001 0.00000 -0.03079 -0.02172 0.04972 X12 -7.23546 0.00000 0.00000 -0.01532 -0.00844 -7.24390 Y12 -3.29432 0.00000 0.00000 0.00876 0.00451 -3.28981 Z12 -0.60029 0.00001 0.00000 0.04343 0.03380 -0.56649 X13 -1.19920 0.00000 0.00000 0.00492 0.00656 -1.19264 Y13 -1.27854 -0.00002 0.00000 -0.00517 -0.00250 -1.28104 Z13 0.45561 -0.00009 0.00000 -0.03638 -0.02789 0.42772 X14 1.38187 0.00002 0.00000 0.00115 0.00198 1.38385 Y14 -2.26213 -0.00008 0.00000 -0.02539 -0.01969 -2.28183 Z14 0.92604 -0.00014 0.00000 -0.05295 -0.03332 0.89272 X15 1.83865 -0.00001 0.00000 -0.02082 -0.02744 1.81121 Y15 -2.16719 -0.00002 0.00000 -0.09062 -0.08077 -2.24796 Z15 2.97499 -0.00006 0.00000 -0.04386 -0.02274 2.95225 X16 0.57639 0.00002 0.00000 0.00904 0.00606 0.58245 Y16 3.10386 -0.00002 0.00000 -0.00137 0.00328 3.10714 Z16 0.72620 -0.00010 0.00000 -0.05150 -0.04469 0.68151 X17 0.15172 0.00000 0.00000 0.00571 0.00319 0.15491 Y17 5.07719 0.00000 0.00000 -0.00819 -0.00498 5.07221 Z17 0.16472 -0.00001 0.00000 -0.07261 -0.07096 0.09376 X18 1.35593 0.00000 0.00000 0.01578 0.00579 1.36171 Y18 3.10066 0.00000 0.00000 0.02204 0.03092 3.13157 Z18 2.66694 -0.00001 0.00000 -0.05384 -0.04425 2.62269 X19 1.57763 0.00000 0.00000 -0.00641 -0.00190 1.57573 Y19 -4.28320 0.00004 0.00000 -0.01140 -0.00656 -4.28976 Z19 0.43426 -0.00002 0.00000 -0.11391 -0.08990 0.34437 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 17 17:15:52 2016.