Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5588. 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 09-Feb-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Endo\ ENDO_PRODUCT_AM1_freq.chk Default route: MaxDisk=10GB ---------------------------------------------------- # freq am1 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=700000,71=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; --------------------- Endo_Product_AM1_Freq --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.35402 0.76345 -0.57746 C 1.07386 1.2896 0.09079 C 1.07387 -1.28982 0.08952 C 2.35427 -0.7628 -0.57775 H 2.41638 1.15397 -1.62465 H 3.24191 1.15145 -0.01719 H 2.41749 -1.15288 -1.62498 H 3.24209 -1.15058 -0.01702 C -0.10275 0.77451 -0.75128 C -0.10283 -0.77403 -0.75181 H 1.06462 -2.40738 0.12736 H 1.06454 2.4071 0.12996 C 0.99316 -0.67276 1.45742 H 0.94657 -1.3167 2.34024 C 0.99395 0.67125 1.458 H 0.94729 1.31427 2.34153 H -0.02725 -1.18135 -1.79379 H -0.02621 1.18264 -1.79286 O -2.20482 0.00005 0.10797 C -1.45357 -1.1423 -0.18268 O -2.002 -2.20889 0.03962 C -1.45361 1.14246 -0.18263 O -2.00188 2.20911 0.03974 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 2.354021 0.763445 -0.577463 2 6 0 1.073855 1.289596 0.090794 3 6 0 1.073873 -1.289819 0.089516 4 6 0 2.354265 -0.762796 -0.577747 5 1 0 2.416376 1.153972 -1.624650 6 1 0 3.241912 1.151450 -0.017194 7 1 0 2.417487 -1.152884 -1.624981 8 1 0 3.242089 -1.150583 -0.017019 9 6 0 -0.102749 0.774506 -0.751280 10 6 0 -0.102825 -0.774029 -0.751808 11 1 0 1.064622 -2.407378 0.127356 12 1 0 1.064544 2.407102 0.129961 13 6 0 0.993161 -0.672759 1.457423 14 1 0 0.946571 -1.316703 2.340242 15 6 0 0.993951 0.671247 1.457995 16 1 0 0.947294 1.314269 2.341528 17 1 0 -0.027252 -1.181345 -1.793793 18 1 0 -0.026205 1.182643 -1.792859 19 8 0 -2.204824 0.000051 0.107973 20 6 0 -1.453572 -1.142300 -0.182675 21 8 0 -2.001999 -2.208893 0.039620 22 6 0 -1.453610 1.142457 -0.182633 23 8 0 -2.001884 2.209114 0.039741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536954 0.000000 3 C 2.509887 2.579415 0.000000 4 C 1.526241 2.509723 1.537009 0.000000 5 H 1.119375 2.182545 3.273040 2.184917 0.000000 6 H 1.119285 2.175136 3.266738 2.183226 1.807050 7 H 2.184866 3.273368 2.182556 1.119314 2.306856 8 H 2.183178 3.266089 2.175292 1.119386 2.928695 9 C 2.462936 1.535840 2.520479 2.903503 2.693095 10 C 2.903500 2.520536 1.535736 2.463273 3.290200 11 H 3.494773 3.697166 1.118238 2.205674 4.192848 12 H 2.205631 1.118231 3.697154 3.494636 2.544886 13 C 2.838201 2.392702 1.502813 2.450026 3.855082 14 H 3.849797 3.445143 2.254484 3.286803 4.897441 15 C 2.449771 1.502657 2.392677 2.837460 3.429142 16 H 3.286761 2.254425 3.445120 3.849147 4.232548 17 H 3.306377 3.296916 2.184284 2.706580 3.384322 18 H 2.705252 2.183969 3.296449 3.305733 2.448534 19 O 4.672864 3.523203 3.523345 4.673055 5.068432 20 C 4.276153 3.518066 2.546336 3.847041 4.725321 21 O 5.309472 4.658639 3.210635 4.631347 5.796610 22 C 3.846764 2.546466 3.518267 4.276215 4.129932 23 O 4.630854 3.210653 4.658894 5.309386 4.837824 6 7 8 9 10 6 H 0.000000 7 H 2.928244 0.000000 8 H 2.302033 1.807074 0.000000 9 C 3.444957 3.290862 3.928492 0.000000 10 C 3.928663 2.694055 3.445309 1.548535 0.000000 11 H 4.174535 2.544540 2.518281 3.501306 2.191732 12 H 2.517786 4.193301 4.173779 2.191923 3.501408 13 C 3.249479 3.429350 2.731295 2.859014 2.468227 14 H 4.113134 4.232425 3.294492 3.877078 3.310060 15 C 2.731319 3.854692 3.247900 2.468665 2.859190 16 H 3.294746 4.897091 4.111487 3.310498 3.877172 17 H 4.391545 2.450726 3.721084 2.217631 1.121316 18 H 3.719482 3.384450 4.390820 1.121304 2.217707 19 O 5.568511 5.069334 5.568522 2.399336 2.399338 20 C 5.228407 4.131036 4.698589 2.412919 1.511308 21 O 6.228462 4.839205 5.350111 3.623995 2.508397 22 C 4.698444 4.725923 5.228293 1.511149 2.412778 23 O 5.349700 5.796997 6.228165 2.508093 3.623826 11 12 13 14 15 11 H 0.000000 12 H 4.814481 0.000000 13 C 2.187027 3.354519 0.000000 14 H 2.469893 4.331972 1.093711 0.000000 15 C 3.354628 2.186744 1.344006 2.175442 0.000000 16 H 4.332087 2.469628 2.175322 2.630972 1.093748 17 H 2.527085 4.215424 3.445331 4.249341 3.879314 18 H 4.214900 2.527107 3.878912 4.927022 3.445330 19 O 4.060218 4.059944 3.535647 4.080215 3.536273 20 C 2.835109 4.363130 2.982766 3.486576 3.459931 21 O 3.074290 5.542496 3.652514 3.844858 4.391208 22 C 4.363360 2.835162 3.459983 4.263008 2.984000 23 O 5.542845 3.074137 4.391504 5.139755 3.653971 16 17 18 19 20 16 H 0.000000 17 H 4.927343 0.000000 18 H 4.249492 2.363988 0.000000 19 O 4.080660 3.123176 3.123790 0.000000 20 C 4.262686 2.152119 3.167875 1.397792 0.000000 21 O 5.139045 2.883901 4.331773 2.219289 1.219757 22 C 3.487872 3.167079 2.152191 1.397807 2.284757 23 O 3.846638 4.330846 2.883639 2.219414 3.403247 21 22 23 21 O 0.000000 22 C 3.403186 0.000000 23 O 4.418007 1.219759 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 2.354021 0.763445 -0.577463 2 6 0 1.073855 1.289596 0.090794 3 6 0 1.073873 -1.289819 0.089516 4 6 0 2.354265 -0.762796 -0.577747 5 1 0 2.416376 1.153972 -1.624650 6 1 0 3.241912 1.151450 -0.017194 7 1 0 2.417487 -1.152884 -1.624981 8 1 0 3.242089 -1.150583 -0.017019 9 6 0 -0.102749 0.774506 -0.751280 10 6 0 -0.102825 -0.774029 -0.751808 11 1 0 1.064622 -2.407378 0.127356 12 1 0 1.064544 2.407102 0.129961 13 6 0 0.993161 -0.672759 1.457423 14 1 0 0.946571 -1.316703 2.340242 15 6 0 0.993951 0.671247 1.457995 16 1 0 0.947294 1.314269 2.341528 17 1 0 -0.027252 -1.181345 -1.793793 18 1 0 -0.026205 1.182643 -1.792859 19 8 0 -2.204824 0.000051 0.107973 20 6 0 -1.453572 -1.142300 -0.182675 21 8 0 -2.001999 -2.208893 0.039620 22 6 0 -1.453610 1.142457 -0.182633 23 8 0 -2.001884 2.209114 0.039741 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3075530 0.8808730 0.6589218 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.1085635755 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.160170314861 A.U. after 15 cycles NFock= 14 Conv=0.34D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=3.06D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.04D-02 Max=1.70D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=3.08D-03 Max=2.69D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=6.06D-04 Max=4.21D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=1.29D-04 Max=1.92D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=2.76D-05 Max=3.45D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=4.36D-06 Max=5.22D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 44 RMS=7.01D-07 Max=5.95D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 5 RMS=8.89D-08 Max=5.31D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 1 RMS=1.09D-08 Max=8.75D-08 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.16D-09 Max=6.23D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.99 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) (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 -- -1.59085 -1.48414 -1.45155 -1.37198 -1.21484 Alpha occ. eigenvalues -- -1.21119 -1.18015 -0.97677 -0.89919 -0.86086 Alpha occ. eigenvalues -- -0.84860 -0.79906 -0.69273 -0.68467 -0.66532 Alpha occ. eigenvalues -- -0.64927 -0.62799 -0.60256 -0.58589 -0.56477 Alpha occ. eigenvalues -- -0.55562 -0.54856 -0.53322 -0.51256 -0.51241 Alpha occ. eigenvalues -- -0.51030 -0.48047 -0.46134 -0.45792 -0.44362 Alpha occ. eigenvalues -- -0.42681 -0.42466 -0.42096 -0.38707 Alpha virt. eigenvalues -- 0.01078 0.01955 0.03646 0.05674 0.07829 Alpha virt. eigenvalues -- 0.09020 0.09332 0.09996 0.11505 0.11968 Alpha virt. eigenvalues -- 0.12368 0.12456 0.12555 0.12975 0.13512 Alpha virt. eigenvalues -- 0.13807 0.14447 0.14622 0.15556 0.15688 Alpha virt. eigenvalues -- 0.16054 0.16386 0.16517 0.18178 0.18997 Alpha virt. eigenvalues -- 0.19507 0.22194 0.22607 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.156009 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.067342 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.067355 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.155992 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.913117 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.902579 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.913102 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.902577 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.137654 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.137587 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.876651 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.876648 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 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 C 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 C 4.167264 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.849041 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.167214 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.849068 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.859772 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859747 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.245348 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.692980 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.254992 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 3.692954 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.255007 Mulliken charges: 1 1 C -0.156009 2 C -0.067342 3 C -0.067355 4 C -0.155992 5 H 0.086883 6 H 0.097421 7 H 0.086898 8 H 0.097423 9 C -0.137654 10 C -0.137587 11 H 0.123349 12 H 0.123352 13 C -0.167264 14 H 0.150959 15 C -0.167214 16 H 0.150932 17 H 0.140228 18 H 0.140253 19 O -0.245348 20 C 0.307020 21 O -0.254992 22 C 0.307046 23 O -0.255007 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028295 2 C 0.056010 3 C 0.055995 4 C 0.028329 9 C 0.002599 10 C 0.002641 13 C -0.016306 15 C -0.016282 19 O -0.245348 20 C 0.307020 21 O -0.254992 22 C 0.307046 23 O -0.255007 APT charges: 1 1 C -0.049203 2 C 0.035393 3 C 0.035387 4 C -0.049194 5 H 0.030786 6 H 0.041465 7 H 0.030813 8 H 0.041450 9 C -0.162033 10 C -0.161807 11 H 0.066094 12 H 0.066103 13 C -0.149968 14 H 0.134516 15 C -0.149912 16 H 0.134489 17 H 0.089718 18 H 0.089778 19 O -0.909260 20 C 1.132540 21 O -0.714843 22 C 1.132503 23 O -0.714803 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.023048 2 C 0.101496 3 C 0.101481 4 C 0.023069 9 C -0.072256 10 C -0.072090 13 C -0.015452 15 C -0.015423 19 O -0.909260 20 C 1.132540 21 O -0.714843 22 C 1.132503 23 O -0.714803 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2976 Y= 0.0000 Z= -1.7622 Tot= 5.5830 N-N= 4.731085635755D+02 E-N=-8.479011676448D+02 KE=-4.736048347812D+01 Exact polarizability: 74.677 0.016 110.196 -6.211 0.007 64.100 Approx polarizability: 49.488 0.019 94.294 -5.575 0.007 45.032 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 --- -3.8947 -2.5076 -0.1085 -0.0034 0.0928 3.9540 Low frequencies --- 72.2986 147.9446 167.1185 Diagonal vibrational polarizability: 11.6138842 15.0627662 7.1084224 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 -- 72.2935 147.9446 167.1183 Red. masses -- 5.1693 9.2361 7.4829 Frc consts -- 0.0159 0.1191 0.1231 IR Inten -- 0.1395 4.8715 0.9820 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 -0.12 -0.01 0.00 -0.06 0.03 0.00 0.08 2 6 0.04 0.04 -0.13 0.05 0.00 0.07 -0.04 0.00 -0.08 3 6 -0.04 0.04 0.13 0.05 0.00 0.07 -0.04 0.00 -0.08 4 6 0.00 -0.07 0.12 -0.01 0.00 -0.06 0.03 0.00 0.08 5 1 -0.06 -0.24 -0.18 -0.12 0.00 -0.07 0.15 0.00 0.08 6 1 0.03 0.02 -0.23 0.04 0.00 -0.16 -0.04 0.00 0.18 7 1 0.06 -0.24 0.18 -0.12 0.00 -0.07 0.15 0.00 0.08 8 1 -0.03 0.02 0.23 0.04 0.00 -0.16 -0.04 0.00 0.18 9 6 -0.02 -0.02 -0.02 0.00 0.00 0.15 0.00 0.00 -0.15 10 6 0.02 -0.02 0.02 0.00 0.00 0.15 0.00 0.00 -0.15 11 1 -0.07 0.04 0.25 0.05 0.00 0.08 -0.04 0.00 -0.09 12 1 0.07 0.04 -0.25 0.05 0.00 0.08 -0.04 0.00 -0.09 13 6 -0.04 0.18 0.07 0.22 0.00 0.08 -0.24 0.00 -0.09 14 1 -0.07 0.28 0.13 0.35 0.00 0.09 -0.39 0.00 -0.10 15 6 0.04 0.18 -0.07 0.22 0.00 0.08 -0.24 0.00 -0.09 16 1 0.07 0.28 -0.13 0.35 0.00 0.09 -0.39 0.00 -0.10 17 1 0.12 -0.05 0.04 0.00 0.02 0.13 -0.03 -0.03 -0.13 18 1 -0.12 -0.05 -0.04 0.00 -0.02 0.13 -0.03 0.03 -0.13 19 8 0.00 -0.05 0.00 0.05 0.00 0.28 0.23 0.00 0.45 20 6 -0.02 -0.04 -0.09 -0.04 0.00 0.05 0.07 0.00 0.04 21 8 -0.07 -0.05 -0.26 -0.21 0.00 -0.35 0.05 -0.01 -0.07 22 6 0.02 -0.04 0.09 -0.04 0.00 0.05 0.07 0.00 0.04 23 8 0.07 -0.05 0.25 -0.21 0.00 -0.35 0.05 0.01 -0.07 4 5 6 A A A Frequencies -- 196.2315 252.7937 340.7346 Red. masses -- 3.8753 2.0161 5.4381 Frc consts -- 0.0879 0.0759 0.3720 IR Inten -- 1.2776 1.3217 11.8199 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.13 0.10 0.09 -0.07 0.12 0.19 0.00 0.10 2 6 -0.09 0.01 -0.02 0.04 0.02 -0.03 0.07 0.00 -0.10 3 6 0.09 0.01 0.02 -0.04 0.02 0.03 0.07 0.00 -0.10 4 6 -0.01 0.13 -0.10 -0.09 -0.07 -0.12 0.19 0.00 0.10 5 1 0.19 0.28 0.17 0.37 0.10 0.21 0.42 0.01 0.13 6 1 -0.08 0.04 0.31 0.02 -0.29 0.39 0.07 -0.01 0.31 7 1 -0.19 0.28 -0.17 -0.37 0.10 -0.21 0.42 -0.01 0.13 8 1 0.08 0.04 -0.31 -0.02 -0.29 -0.39 0.07 0.01 0.31 9 6 0.01 -0.13 -0.07 0.01 0.03 0.00 0.01 0.02 -0.03 10 6 -0.01 -0.13 0.07 -0.01 0.03 0.00 0.01 -0.02 -0.03 11 1 0.22 0.01 0.05 -0.09 0.02 0.09 0.09 0.00 -0.13 12 1 -0.22 0.01 -0.05 0.09 0.02 -0.09 0.09 0.00 -0.13 13 6 0.08 0.03 0.01 0.00 0.08 0.01 0.04 0.00 -0.10 14 1 0.17 0.04 0.02 0.00 0.10 0.02 0.03 0.00 -0.10 15 6 -0.08 0.03 -0.01 0.00 0.08 -0.01 0.04 0.00 -0.10 16 1 -0.17 0.04 -0.02 0.00 0.10 -0.02 0.03 0.00 -0.10 17 1 -0.04 -0.23 0.10 0.00 0.03 0.00 -0.05 0.00 -0.04 18 1 0.04 -0.23 -0.10 0.00 0.03 0.00 -0.05 0.00 -0.04 19 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.02 0.00 -0.03 20 6 -0.05 -0.05 0.04 0.00 0.00 -0.01 -0.02 -0.01 0.01 21 8 -0.21 0.01 -0.04 0.07 -0.03 -0.01 -0.26 0.13 0.09 22 6 0.05 -0.05 -0.04 0.00 0.00 0.01 -0.02 0.01 0.01 23 8 0.21 0.01 0.04 -0.07 -0.03 0.01 -0.26 -0.13 0.09 7 8 9 A A A Frequencies -- 382.8287 404.4067 451.4038 Red. masses -- 3.8312 2.7600 5.0113 Frc consts -- 0.3308 0.2659 0.6016 IR Inten -- 0.0030 2.4164 12.7090 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.11 0.01 0.01 0.00 0.12 -0.15 0.01 0.02 2 6 -0.09 -0.05 -0.04 -0.09 0.00 -0.05 -0.11 0.00 0.08 3 6 0.09 -0.05 0.04 -0.09 0.00 -0.05 -0.11 0.00 0.08 4 6 0.06 -0.11 -0.01 0.01 0.00 0.12 -0.15 -0.01 0.02 5 1 -0.05 -0.11 0.01 0.23 0.02 0.15 -0.22 -0.01 0.01 6 1 -0.10 -0.06 0.04 -0.11 -0.01 0.33 -0.11 0.01 -0.05 7 1 0.05 -0.11 -0.01 0.23 -0.02 0.15 -0.22 0.01 0.01 8 1 0.10 -0.06 -0.04 -0.11 0.01 0.33 -0.11 -0.01 -0.05 9 6 -0.06 0.03 -0.08 -0.08 -0.02 -0.06 0.05 0.01 -0.15 10 6 0.06 0.03 0.08 -0.08 0.02 -0.06 0.05 -0.01 -0.15 11 1 0.00 -0.05 0.03 -0.15 0.00 -0.08 -0.17 0.00 0.12 12 1 0.00 -0.05 -0.03 -0.15 0.00 -0.08 -0.17 0.00 0.12 13 6 0.23 -0.04 0.04 0.13 0.00 -0.03 0.09 0.00 0.09 14 1 0.57 -0.01 0.08 0.44 0.00 -0.02 0.39 0.00 0.10 15 6 -0.23 -0.04 -0.04 0.13 0.00 -0.03 0.09 0.00 0.09 16 1 -0.57 -0.01 -0.08 0.44 0.00 -0.02 0.39 0.00 0.10 17 1 0.06 -0.04 0.10 -0.09 -0.01 -0.05 0.22 -0.03 -0.13 18 1 -0.06 -0.04 -0.10 -0.09 0.01 -0.05 0.22 0.03 -0.13 19 8 0.00 0.06 0.00 -0.08 0.00 0.05 0.21 0.00 0.03 20 6 0.05 0.08 0.05 -0.06 0.01 -0.02 0.07 -0.01 -0.17 21 8 0.08 0.05 -0.07 0.08 -0.06 -0.02 -0.07 0.11 0.08 22 6 -0.05 0.08 -0.05 -0.06 -0.01 -0.02 0.07 0.01 -0.17 23 8 -0.08 0.05 0.07 0.08 0.06 -0.02 -0.07 -0.11 0.08 10 11 12 A A A Frequencies -- 505.7013 590.9252 618.0836 Red. masses -- 4.2041 3.6154 5.5534 Frc consts -- 0.6334 0.7438 1.2500 IR Inten -- 5.0430 9.2902 1.7416 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.07 -0.01 0.05 0.00 -0.02 -0.13 -0.14 0.07 2 6 -0.02 -0.05 -0.06 0.11 0.07 0.09 -0.10 0.05 0.10 3 6 0.02 -0.05 0.06 -0.11 0.07 -0.09 0.10 0.05 -0.09 4 6 -0.03 0.07 0.01 -0.05 0.00 0.02 0.13 -0.14 -0.07 5 1 0.14 0.09 0.00 -0.13 -0.05 -0.06 -0.17 -0.10 0.09 6 1 -0.02 0.07 0.08 0.17 -0.01 -0.22 -0.15 -0.13 0.10 7 1 -0.14 0.09 0.00 0.13 -0.05 0.06 0.17 -0.10 -0.09 8 1 0.02 0.07 -0.08 -0.18 -0.01 0.22 0.15 -0.13 -0.10 9 6 0.01 -0.06 -0.12 0.13 0.05 -0.04 -0.07 0.09 -0.01 10 6 -0.01 -0.06 0.12 -0.13 0.05 0.04 0.07 0.09 0.01 11 1 0.13 -0.05 0.00 -0.17 0.06 -0.11 -0.02 0.04 -0.02 12 1 -0.13 -0.05 0.00 0.17 0.06 0.11 0.02 0.04 0.02 13 6 -0.14 -0.09 0.05 0.08 0.04 -0.06 -0.09 0.09 -0.11 14 1 -0.44 -0.04 0.07 0.32 -0.04 -0.10 -0.38 0.00 -0.18 15 6 0.14 -0.09 -0.05 -0.08 0.04 0.06 0.09 0.09 0.11 16 1 0.44 -0.04 -0.07 -0.32 -0.04 0.10 0.38 0.00 0.18 17 1 -0.13 -0.24 0.18 -0.35 0.01 0.04 -0.11 0.12 -0.01 18 1 0.13 -0.24 -0.18 0.35 0.01 -0.04 0.11 0.12 0.01 19 8 0.00 0.10 0.00 0.00 0.03 0.00 0.00 -0.09 0.00 20 6 0.01 0.09 0.18 -0.09 -0.02 0.17 0.18 -0.05 0.21 21 8 0.11 -0.02 -0.11 -0.01 -0.12 -0.04 -0.09 0.03 -0.04 22 6 -0.01 0.09 -0.18 0.09 -0.02 -0.17 -0.18 -0.05 -0.21 23 8 -0.11 -0.02 0.11 0.01 -0.12 0.04 0.09 0.03 0.04 13 14 15 A A A Frequencies -- 653.2944 665.2399 692.4503 Red. masses -- 7.0313 5.4292 12.2538 Frc consts -- 1.7681 1.4156 3.4618 IR Inten -- 8.8607 1.8884 2.0596 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.02 -0.07 0.11 0.07 -0.07 -0.07 0.01 0.03 2 6 0.09 -0.21 0.04 0.07 0.03 -0.11 -0.03 0.09 0.00 3 6 0.09 0.21 0.04 -0.07 0.03 0.11 -0.03 -0.09 0.00 4 6 0.17 0.02 -0.07 -0.11 0.07 0.07 -0.07 -0.01 0.03 5 1 0.00 0.02 -0.07 0.29 0.03 -0.06 -0.09 -0.03 0.01 6 1 0.19 0.08 -0.18 0.08 0.01 0.03 -0.04 -0.01 -0.01 7 1 0.00 -0.02 -0.07 -0.29 0.03 0.06 -0.09 0.03 0.01 8 1 0.19 -0.08 -0.18 -0.08 0.01 -0.03 -0.04 0.01 -0.01 9 6 -0.03 -0.04 -0.08 -0.05 0.22 -0.07 0.11 -0.06 -0.05 10 6 -0.03 0.04 -0.08 0.05 0.22 0.07 0.11 0.06 -0.05 11 1 0.11 0.21 0.03 -0.18 0.02 -0.13 -0.11 -0.08 0.00 12 1 0.11 -0.21 0.03 0.18 0.02 0.13 -0.11 0.08 0.00 13 6 0.01 0.01 0.16 0.01 -0.16 0.15 -0.01 0.00 -0.05 14 1 -0.23 -0.11 0.06 0.11 -0.07 0.22 0.12 0.05 0.00 15 6 0.01 0.00 0.16 -0.01 -0.16 -0.15 -0.01 0.00 -0.05 16 1 -0.23 0.11 0.06 -0.11 -0.07 -0.22 0.12 -0.05 0.00 17 1 0.17 -0.08 -0.02 0.12 0.28 0.05 -0.09 -0.12 0.01 18 1 0.17 0.08 -0.02 -0.12 0.28 -0.05 -0.09 0.12 0.01 19 8 -0.18 0.00 0.20 0.00 -0.14 0.00 -0.34 0.00 0.06 20 6 -0.18 0.08 -0.23 0.12 -0.09 0.07 0.10 0.37 0.13 21 8 0.04 0.03 0.05 -0.11 0.01 0.02 0.11 0.39 -0.08 22 6 -0.18 -0.08 -0.23 -0.13 -0.09 -0.07 0.10 -0.37 0.13 23 8 0.04 -0.03 0.05 0.11 0.01 -0.02 0.11 -0.39 -0.08 16 17 18 A A A Frequencies -- 733.3328 810.9315 818.1957 Red. masses -- 5.5353 4.9588 1.2888 Frc consts -- 1.7538 1.9213 0.5083 IR Inten -- 9.3773 4.5664 5.4058 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 0.04 0.15 0.06 -0.04 0.05 0.00 0.07 2 6 0.05 0.27 0.03 0.11 -0.06 0.03 0.01 0.02 0.00 3 6 0.05 -0.27 0.03 -0.11 -0.06 -0.03 0.01 -0.02 0.00 4 6 -0.05 -0.03 0.04 -0.15 0.06 0.04 0.05 0.00 0.07 5 1 -0.02 -0.06 0.01 0.07 0.04 -0.06 -0.33 -0.27 -0.08 6 1 0.02 -0.06 -0.01 0.27 -0.01 -0.19 0.17 0.27 -0.33 7 1 -0.02 0.06 0.01 -0.06 0.04 0.06 -0.33 0.27 -0.08 8 1 0.02 0.06 -0.01 -0.27 -0.01 0.20 0.16 -0.27 -0.33 9 6 0.06 0.03 0.14 -0.03 -0.16 0.15 0.00 0.01 -0.02 10 6 0.06 -0.03 0.14 0.03 -0.16 -0.15 0.00 -0.01 -0.03 11 1 0.09 -0.26 0.04 0.01 -0.06 0.10 0.01 -0.02 -0.02 12 1 0.09 0.26 0.04 -0.01 -0.06 -0.10 0.01 0.02 -0.02 13 6 0.04 -0.01 -0.15 0.00 0.05 -0.05 -0.04 0.00 -0.03 14 1 -0.28 0.19 -0.02 0.37 0.02 -0.05 0.28 0.03 0.01 15 6 0.04 0.01 -0.15 0.00 0.05 0.05 -0.04 0.00 -0.03 16 1 -0.28 -0.19 -0.02 -0.38 0.02 0.05 0.28 -0.03 0.01 17 1 0.25 0.18 0.06 -0.07 -0.16 -0.16 -0.03 -0.02 -0.02 18 1 0.25 -0.18 0.06 0.07 -0.16 0.16 -0.03 0.02 -0.02 19 8 -0.03 0.00 0.12 0.00 -0.07 0.00 -0.02 0.00 0.00 20 6 -0.12 0.01 -0.22 0.21 0.02 0.09 -0.01 -0.01 0.01 21 8 0.02 -0.01 0.05 0.02 0.12 -0.05 -0.01 -0.02 0.00 22 6 -0.12 -0.01 -0.22 -0.21 0.02 -0.09 -0.01 0.01 0.01 23 8 0.02 0.01 0.05 -0.02 0.12 0.05 -0.01 0.02 0.00 19 20 21 A A A Frequencies -- 862.5042 963.1552 969.0389 Red. masses -- 1.5181 2.7953 1.7012 Frc consts -- 0.6654 1.5278 0.9412 IR Inten -- 48.7065 6.6847 0.5279 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.06 0.01 -0.01 0.02 0.07 0.00 0.05 2 6 0.01 0.00 0.00 -0.06 -0.09 -0.07 0.02 0.02 0.02 3 6 0.01 0.00 0.00 -0.06 0.09 -0.07 -0.02 0.02 -0.02 4 6 0.02 0.01 -0.06 0.01 0.01 0.02 -0.07 0.00 -0.05 5 1 0.15 0.15 0.02 -0.05 -0.18 -0.06 -0.20 0.00 0.02 6 1 -0.02 -0.13 0.10 -0.09 0.25 -0.02 0.26 -0.07 -0.23 7 1 0.15 -0.15 0.02 -0.05 0.18 -0.05 0.20 0.00 -0.02 8 1 -0.02 0.13 0.10 -0.09 -0.25 -0.03 -0.26 -0.07 0.23 9 6 0.02 0.01 0.06 -0.04 -0.09 0.18 -0.01 -0.01 -0.08 10 6 0.02 -0.01 0.06 -0.04 0.09 0.18 0.01 -0.01 0.09 11 1 0.11 0.00 0.02 -0.22 0.08 -0.29 -0.01 0.02 -0.01 12 1 0.11 0.00 0.02 -0.22 -0.08 -0.29 0.01 0.01 0.01 13 6 -0.12 0.00 0.00 0.00 0.00 -0.01 0.11 0.00 -0.02 14 1 0.62 0.00 0.04 -0.05 -0.13 -0.11 -0.47 -0.07 -0.10 15 6 -0.12 0.00 0.00 0.00 0.00 -0.01 -0.11 0.00 0.02 16 1 0.62 0.00 0.04 -0.05 0.13 -0.11 0.47 -0.07 0.10 17 1 0.06 0.06 0.03 -0.01 0.37 0.05 0.10 -0.18 0.15 18 1 0.06 -0.06 0.03 -0.01 -0.37 0.05 -0.10 -0.18 -0.15 19 8 0.00 0.00 0.01 0.10 0.00 -0.02 0.00 -0.04 0.00 20 6 -0.01 0.00 -0.03 0.03 0.02 -0.07 0.02 0.00 -0.04 21 8 0.01 0.01 0.01 0.03 0.06 0.00 0.01 0.03 0.00 22 6 -0.01 0.00 -0.03 0.03 -0.02 -0.07 -0.02 0.00 0.04 23 8 0.01 -0.01 0.01 0.03 -0.06 0.00 -0.01 0.03 0.00 22 23 24 A A A Frequencies -- 997.4247 1016.9237 1030.3172 Red. masses -- 1.9224 2.2182 2.7091 Frc consts -- 1.1268 1.3515 1.6944 IR Inten -- 1.7288 0.1299 0.0315 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.01 -0.01 -0.03 -0.09 -0.03 -0.04 0.12 2 6 0.00 0.09 0.01 -0.01 0.17 -0.01 0.01 0.12 0.01 3 6 0.00 0.09 -0.01 0.01 0.17 0.01 -0.01 0.12 -0.01 4 6 -0.01 -0.02 -0.01 0.01 -0.03 0.09 0.03 -0.04 -0.12 5 1 -0.01 -0.08 -0.01 0.38 -0.21 -0.11 -0.42 0.04 0.11 6 1 0.08 -0.11 -0.04 -0.14 -0.09 0.17 0.16 -0.12 -0.15 7 1 0.00 -0.07 0.01 -0.38 -0.21 0.11 0.43 0.04 -0.11 8 1 -0.08 -0.11 0.04 0.14 -0.09 -0.17 -0.16 -0.12 0.15 9 6 -0.02 -0.01 -0.10 0.01 -0.06 0.08 0.02 -0.05 0.08 10 6 0.02 -0.01 0.10 -0.01 -0.06 -0.08 -0.02 -0.05 -0.08 11 1 0.06 0.08 -0.03 0.04 0.15 -0.02 0.04 0.12 -0.03 12 1 -0.06 0.08 0.03 -0.04 0.15 0.02 -0.04 0.12 0.03 13 6 -0.12 -0.02 -0.05 0.07 -0.05 0.01 -0.04 -0.06 0.18 14 1 0.46 -0.21 -0.16 -0.23 -0.25 -0.14 0.07 0.15 0.33 15 6 0.12 -0.02 0.05 -0.07 -0.05 -0.01 0.04 -0.06 -0.17 16 1 -0.46 -0.21 0.16 0.23 -0.25 0.14 -0.07 0.15 -0.33 17 1 0.13 -0.28 0.20 -0.04 -0.16 -0.03 -0.06 -0.08 -0.06 18 1 -0.13 -0.28 -0.20 0.04 -0.16 0.03 0.06 -0.08 0.06 19 8 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 0.01 0.00 20 6 0.01 0.00 -0.05 0.00 0.00 0.01 0.01 0.00 0.02 21 8 0.01 0.02 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 22 6 -0.01 0.00 0.05 0.00 0.00 -0.01 -0.01 0.00 -0.02 23 8 -0.01 0.02 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 25 26 27 A A A Frequencies -- 1036.9648 1095.2251 1101.8290 Red. masses -- 1.7487 1.6837 1.8554 Frc consts -- 1.1079 1.1899 1.3271 IR Inten -- 0.4624 6.4073 9.5379 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.11 0.05 0.07 -0.01 0.02 -0.05 -0.03 0.01 2 6 0.05 -0.04 -0.03 -0.04 0.01 -0.02 0.03 0.00 -0.01 3 6 0.05 0.04 -0.03 0.04 0.01 0.02 0.02 0.00 -0.02 4 6 -0.09 0.11 0.05 -0.07 0.00 -0.02 -0.05 0.03 0.01 5 1 -0.07 -0.18 0.02 -0.04 -0.08 -0.02 -0.04 -0.02 0.01 6 1 -0.08 -0.10 0.04 0.19 -0.10 -0.14 0.01 -0.13 -0.01 7 1 -0.06 0.18 0.02 0.03 -0.08 0.02 -0.04 0.03 0.01 8 1 -0.08 0.10 0.05 -0.19 -0.10 0.14 0.02 0.13 -0.01 9 6 -0.02 0.05 0.01 -0.07 0.00 0.04 0.10 -0.09 -0.04 10 6 -0.02 -0.05 0.01 0.07 0.00 -0.04 0.10 0.09 -0.04 11 1 0.59 0.03 -0.19 0.29 0.01 0.12 -0.08 0.00 -0.35 12 1 0.59 -0.03 -0.19 -0.29 0.01 -0.13 -0.08 0.01 -0.35 13 6 0.01 -0.01 0.01 -0.01 -0.01 -0.02 0.00 -0.01 0.02 14 1 0.03 -0.11 -0.07 0.02 -0.12 -0.10 0.02 -0.09 -0.04 15 6 0.01 0.01 0.00 0.01 -0.01 0.02 0.00 0.01 0.02 16 1 0.03 0.11 -0.07 -0.02 -0.12 0.10 0.02 0.09 -0.04 17 1 -0.09 -0.07 0.01 0.44 0.28 -0.10 0.41 0.35 -0.13 18 1 -0.09 0.07 0.01 -0.43 0.28 0.10 0.41 -0.35 -0.13 19 8 0.01 0.00 0.00 0.00 0.12 0.00 -0.09 0.00 0.03 20 6 0.00 0.01 -0.02 -0.03 -0.02 0.05 0.01 -0.03 0.04 21 8 0.01 0.01 0.00 -0.01 -0.05 0.00 -0.03 -0.04 0.01 22 6 0.00 -0.01 -0.02 0.03 -0.02 -0.05 0.01 0.03 0.04 23 8 0.01 -0.01 0.00 0.01 -0.05 0.00 -0.03 0.05 0.01 28 29 30 A A A Frequencies -- 1117.5927 1121.3122 1126.6865 Red. masses -- 1.2573 1.7548 1.1899 Frc consts -- 0.9252 1.3000 0.8900 IR Inten -- 0.0214 0.8813 2.2067 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 0.02 0.03 0.01 -0.02 0.01 -0.01 0.04 2 6 0.06 0.01 -0.02 0.01 0.11 -0.02 0.02 -0.03 0.02 3 6 -0.06 0.01 0.02 0.01 -0.11 -0.02 0.02 0.03 0.02 4 6 0.05 0.02 -0.02 0.03 0.00 -0.02 0.01 0.01 0.04 5 1 -0.10 0.17 0.06 0.13 -0.08 -0.05 -0.28 0.36 0.16 6 1 -0.09 0.08 0.06 0.07 -0.05 -0.05 0.25 -0.37 -0.11 7 1 0.09 0.16 -0.06 0.13 0.08 -0.05 -0.28 -0.36 0.16 8 1 0.09 0.08 -0.05 0.07 0.05 -0.05 0.25 0.36 -0.11 9 6 -0.03 -0.02 0.02 -0.04 -0.01 -0.03 -0.04 -0.03 0.00 10 6 0.03 -0.02 -0.02 -0.03 0.01 -0.03 -0.04 0.03 0.00 11 1 -0.51 0.02 0.17 0.02 -0.11 -0.33 -0.05 0.02 -0.13 12 1 0.51 0.02 -0.17 0.02 0.11 -0.33 -0.05 -0.02 -0.13 13 6 0.01 -0.01 -0.01 -0.01 -0.02 0.13 0.01 0.00 -0.04 14 1 -0.01 -0.11 -0.08 -0.01 0.08 0.21 0.00 0.12 0.04 15 6 -0.01 -0.01 0.01 -0.01 0.02 0.13 0.01 0.00 -0.04 16 1 0.01 -0.11 0.08 -0.01 -0.08 0.21 0.00 -0.12 0.04 17 1 0.33 -0.13 0.05 -0.41 0.25 -0.16 -0.13 0.02 0.00 18 1 -0.33 -0.12 -0.04 -0.42 -0.25 -0.16 -0.13 -0.02 0.00 19 8 0.00 0.03 0.00 0.02 0.00 -0.01 0.03 0.00 -0.01 20 6 0.00 0.00 0.03 0.00 0.01 -0.01 0.00 0.00 -0.01 21 8 0.00 -0.01 0.00 0.01 0.01 0.00 0.01 0.01 0.00 22 6 0.00 0.00 -0.03 0.00 -0.01 -0.01 0.00 0.00 -0.01 23 8 0.00 -0.01 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 31 32 33 A A A Frequencies -- 1152.3412 1156.8455 1162.0694 Red. masses -- 1.0642 1.2271 1.1223 Frc consts -- 0.8326 0.9676 0.8929 IR Inten -- 0.5021 2.7370 1.2834 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.02 0.02 0.00 0.08 0.01 -0.02 -0.01 2 6 -0.02 -0.01 0.02 0.00 0.01 -0.03 -0.02 -0.03 0.01 3 6 -0.02 0.01 0.02 0.00 0.01 0.03 -0.02 0.03 0.01 4 6 0.01 0.03 -0.02 -0.02 0.00 -0.08 0.01 0.02 0.00 5 1 0.06 -0.07 -0.03 -0.03 -0.28 -0.05 0.00 -0.01 0.00 6 1 -0.07 0.07 0.04 -0.08 0.37 -0.02 -0.06 0.08 0.03 7 1 0.06 0.07 -0.03 0.03 -0.28 0.05 0.00 0.01 0.00 8 1 -0.07 -0.07 0.04 0.08 0.36 0.02 -0.06 -0.08 0.03 9 6 0.00 -0.02 0.01 0.03 0.01 0.00 -0.03 0.00 -0.01 10 6 0.00 0.02 0.01 -0.03 0.01 0.00 -0.03 0.00 -0.01 11 1 -0.03 0.00 -0.34 0.02 0.02 0.43 0.21 0.04 0.24 12 1 -0.03 0.00 -0.34 -0.02 0.02 -0.44 0.21 -0.04 0.25 13 6 0.00 0.00 -0.01 0.00 -0.02 0.00 0.01 0.02 -0.03 14 1 -0.01 0.38 0.27 0.01 -0.15 -0.09 -0.04 0.37 0.22 15 6 0.00 0.01 -0.01 0.00 -0.02 0.00 0.01 -0.02 -0.03 16 1 -0.01 -0.38 0.27 -0.01 -0.16 0.10 -0.04 -0.36 0.22 17 1 0.17 -0.31 0.15 -0.18 0.08 -0.04 0.06 0.40 -0.16 18 1 0.16 0.31 0.15 0.18 0.08 0.04 0.06 -0.40 -0.16 19 8 0.01 0.00 0.00 0.00 -0.03 0.00 -0.01 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 21 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.01 23 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 34 35 36 A A A Frequencies -- 1179.3162 1212.0951 1237.7906 Red. masses -- 1.1202 1.3350 1.6497 Frc consts -- 0.9179 1.1556 1.4892 IR Inten -- 1.3776 0.4737 0.1610 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.05 0.05 0.05 -0.01 -0.05 0.06 0.01 2 6 -0.01 0.00 -0.02 -0.06 0.03 0.01 0.06 -0.04 -0.01 3 6 0.01 0.00 0.02 -0.06 -0.03 0.01 0.06 0.04 -0.01 4 6 0.03 0.00 0.05 0.05 -0.05 -0.01 -0.05 -0.06 0.01 5 1 -0.09 0.35 0.08 -0.19 0.37 0.09 -0.17 0.20 0.06 6 1 0.09 -0.31 -0.03 -0.08 0.26 0.03 -0.25 0.30 0.17 7 1 0.09 0.35 -0.08 -0.19 -0.37 0.09 -0.17 -0.20 0.06 8 1 -0.09 -0.31 0.03 -0.08 -0.26 0.03 -0.25 -0.30 0.17 9 6 0.01 0.01 -0.01 -0.02 0.06 0.00 0.10 -0.07 0.00 10 6 -0.01 0.01 0.01 -0.02 -0.06 0.00 0.10 0.07 0.00 11 1 0.07 0.02 0.40 0.30 -0.04 -0.26 0.06 0.03 -0.02 12 1 -0.07 0.02 -0.40 0.30 0.04 -0.26 0.06 -0.03 -0.02 13 6 0.00 -0.01 0.00 0.01 -0.01 0.01 0.00 0.01 -0.01 14 1 0.00 -0.15 -0.09 -0.04 -0.13 -0.07 0.03 0.12 0.07 15 6 0.00 -0.01 0.00 0.01 0.01 0.01 0.00 -0.01 -0.01 16 1 0.00 -0.15 0.09 -0.04 0.13 -0.07 0.03 -0.12 0.07 17 1 -0.21 0.11 -0.04 0.20 0.05 -0.03 -0.44 -0.05 0.00 18 1 0.21 0.11 0.04 0.20 -0.05 -0.03 -0.44 0.05 0.00 19 8 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.02 0.00 0.02 20 6 0.00 0.00 -0.01 0.01 0.00 0.02 -0.01 -0.02 -0.03 21 8 0.00 0.01 0.00 0.00 0.01 0.00 -0.02 -0.02 0.01 22 6 0.00 0.00 0.01 0.01 0.00 0.02 -0.01 0.02 -0.03 23 8 0.00 0.01 0.00 0.00 -0.01 0.00 -0.02 0.02 0.01 37 38 39 A A A Frequencies -- 1254.2459 1284.7425 1297.6191 Red. masses -- 2.1199 1.4900 3.3507 Frc consts -- 1.9649 1.4490 3.3241 IR Inten -- 88.8769 23.7378 235.9947 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.01 -0.01 0.01 0.00 0.01 -0.06 -0.02 0.02 2 6 -0.12 0.00 0.01 -0.04 0.02 -0.01 0.15 0.00 -0.05 3 6 0.12 -0.01 -0.01 0.04 0.02 0.01 -0.15 0.00 0.05 4 6 -0.07 0.01 0.01 -0.01 0.00 -0.01 0.06 -0.02 -0.02 5 1 0.06 -0.04 -0.03 0.00 -0.03 -0.01 -0.10 0.10 0.06 6 1 0.14 -0.04 -0.11 0.04 -0.02 -0.03 -0.14 0.13 0.08 7 1 -0.06 -0.04 0.03 0.00 -0.03 0.01 0.10 0.10 -0.06 8 1 -0.14 -0.04 0.11 -0.04 -0.02 0.03 0.14 0.12 -0.08 9 6 -0.09 0.02 0.02 0.00 -0.10 -0.07 0.01 -0.03 -0.06 10 6 0.09 0.02 -0.02 0.00 -0.10 0.07 -0.01 -0.03 0.06 11 1 -0.43 0.00 0.02 -0.32 0.01 -0.22 0.29 -0.01 -0.26 12 1 0.43 0.00 -0.02 0.32 0.01 0.22 -0.29 -0.01 0.25 13 6 -0.02 0.00 0.01 -0.01 0.02 0.03 0.02 0.04 0.04 14 1 0.02 0.02 0.02 0.02 -0.17 -0.11 -0.02 -0.30 -0.21 15 6 0.02 0.00 -0.01 0.01 0.02 -0.03 -0.02 0.04 -0.04 16 1 -0.02 0.02 -0.02 -0.02 -0.17 0.11 0.02 -0.30 0.21 17 1 -0.43 -0.19 0.02 -0.05 0.50 -0.18 -0.19 0.13 -0.04 18 1 0.44 -0.19 -0.02 0.05 0.50 0.18 0.20 0.13 0.04 19 8 0.00 0.14 0.00 0.00 -0.04 0.00 0.00 0.22 0.00 20 6 0.03 -0.06 -0.04 -0.01 0.02 0.00 0.13 -0.12 -0.06 21 8 -0.01 -0.03 0.01 0.01 0.02 0.00 0.00 -0.01 0.00 22 6 -0.03 -0.06 0.04 0.01 0.02 0.00 -0.13 -0.12 0.06 23 8 0.01 -0.03 -0.01 -0.01 0.02 0.00 0.00 -0.01 0.00 40 41 42 A A A Frequencies -- 1301.3784 1315.0337 1324.0113 Red. masses -- 5.2600 1.8651 3.8320 Frc consts -- 5.2486 1.9003 3.9579 IR Inten -- 8.1350 31.7657 0.8332 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.23 0.06 -0.03 0.02 -0.02 -0.01 -0.02 0.02 2 6 0.26 -0.04 -0.05 0.04 0.04 0.10 -0.02 -0.07 -0.11 3 6 0.26 0.04 -0.05 -0.04 0.04 -0.10 -0.02 0.08 -0.11 4 6 -0.13 -0.23 0.06 0.03 0.02 0.02 -0.01 0.02 0.02 5 1 0.09 0.00 -0.01 0.15 -0.14 -0.06 -0.17 0.04 0.03 6 1 -0.03 0.10 0.01 -0.01 -0.07 0.03 0.04 -0.11 0.00 7 1 0.08 -0.01 -0.01 -0.15 -0.14 0.06 -0.17 -0.04 0.03 8 1 -0.04 -0.10 0.01 0.01 -0.08 -0.03 0.04 0.11 0.00 9 6 -0.19 0.06 -0.02 0.00 -0.05 -0.09 0.12 0.29 0.06 10 6 -0.19 -0.06 -0.02 0.00 -0.05 0.09 0.12 -0.29 0.06 11 1 -0.18 0.02 -0.12 -0.05 0.05 0.32 -0.46 0.06 -0.14 12 1 -0.18 -0.02 -0.14 0.05 0.05 -0.32 -0.46 -0.06 -0.14 13 6 -0.03 0.00 0.02 0.01 -0.06 -0.05 0.00 0.01 0.03 14 1 0.13 0.12 0.12 -0.02 0.39 0.28 -0.03 0.19 0.16 15 6 -0.03 0.00 0.03 -0.01 -0.06 0.05 0.00 -0.01 0.03 16 1 0.13 -0.11 0.11 0.02 0.40 -0.29 -0.03 -0.19 0.15 17 1 0.43 0.10 -0.03 0.08 0.23 -0.03 -0.10 0.12 -0.11 18 1 0.43 -0.10 -0.03 -0.08 0.23 0.03 -0.10 -0.12 -0.11 19 8 0.02 0.00 -0.01 0.00 0.07 0.00 -0.08 0.00 0.04 20 6 0.01 0.01 0.01 0.04 -0.04 -0.02 0.03 -0.01 -0.03 21 8 0.02 0.03 -0.01 0.01 0.00 0.00 0.00 -0.01 0.00 22 6 0.02 -0.01 0.01 -0.04 -0.04 0.02 0.02 0.01 -0.03 23 8 0.02 -0.03 -0.01 -0.01 0.01 0.00 0.00 0.01 0.00 43 44 45 A A A Frequencies -- 1357.8407 1373.1607 1380.0471 Red. masses -- 2.2193 4.3868 2.0275 Frc consts -- 2.4108 4.8735 2.2751 IR Inten -- 1.6658 60.6418 8.8092 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.15 0.04 0.10 -0.05 -0.06 -0.09 0.10 0.06 2 6 -0.10 -0.03 -0.11 -0.16 0.01 -0.01 -0.01 -0.03 -0.11 3 6 -0.10 0.03 -0.11 0.16 0.01 0.02 0.01 -0.03 0.11 4 6 -0.03 -0.15 0.04 -0.10 -0.05 0.06 0.09 0.10 -0.06 5 1 0.18 -0.07 -0.03 -0.23 0.22 0.04 0.00 -0.40 -0.13 6 1 0.30 -0.22 -0.26 -0.12 0.15 0.12 0.20 -0.47 -0.01 7 1 0.18 0.07 -0.03 0.23 0.22 -0.04 0.00 -0.40 0.13 8 1 0.30 0.22 -0.26 0.12 0.15 -0.12 -0.20 -0.47 0.01 9 6 0.06 -0.04 0.03 0.30 0.01 0.01 0.08 0.02 0.03 10 6 0.06 0.04 0.03 -0.30 0.01 -0.01 -0.08 0.02 -0.03 11 1 0.38 0.02 0.09 -0.15 0.02 0.02 -0.09 -0.03 -0.07 12 1 0.38 -0.02 0.09 0.15 0.02 -0.02 0.09 -0.03 0.07 13 6 0.01 0.01 0.04 -0.01 -0.01 -0.02 0.00 -0.01 -0.05 14 1 -0.04 0.11 0.11 0.01 0.04 0.03 0.00 0.02 -0.02 15 6 0.01 -0.01 0.04 0.01 -0.01 0.02 0.00 -0.01 0.05 16 1 -0.04 -0.12 0.11 -0.01 0.04 -0.03 0.00 0.02 0.02 17 1 0.06 -0.13 0.08 0.40 -0.01 0.05 0.01 -0.01 0.00 18 1 0.05 0.13 0.08 -0.40 -0.01 -0.05 -0.01 -0.02 0.00 19 8 -0.01 0.00 0.01 0.00 0.07 0.00 0.00 0.01 0.00 20 6 0.00 -0.01 0.00 0.11 -0.07 -0.02 0.03 -0.02 0.00 21 8 -0.01 -0.01 0.00 0.01 0.02 -0.01 0.00 0.00 0.00 22 6 0.00 0.00 0.00 -0.11 -0.07 0.02 -0.03 -0.02 0.00 23 8 -0.01 0.01 0.00 -0.01 0.02 0.01 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1402.9351 1405.9329 1416.7338 Red. masses -- 1.2811 2.3966 1.3051 Frc consts -- 1.4857 2.7911 1.5434 IR Inten -- 0.9994 26.0978 17.5525 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.04 -0.04 -0.03 0.07 -0.01 0.04 0.08 -0.03 2 6 0.01 -0.02 0.05 -0.03 -0.06 0.17 -0.01 -0.02 0.04 3 6 -0.01 -0.02 -0.05 -0.03 0.06 0.17 -0.01 0.02 0.04 4 6 -0.06 0.04 0.04 -0.03 -0.07 -0.01 0.04 -0.08 -0.03 5 1 -0.40 -0.22 -0.13 0.39 -0.14 -0.05 -0.32 -0.32 -0.17 6 1 -0.16 -0.19 0.43 0.12 -0.01 -0.17 -0.07 -0.31 0.37 7 1 0.39 -0.22 0.13 0.41 0.14 -0.05 -0.32 0.32 -0.17 8 1 0.16 -0.19 -0.43 0.12 0.01 -0.18 -0.07 0.31 0.37 9 6 -0.03 0.00 -0.01 0.00 0.05 0.00 0.01 0.01 -0.01 10 6 0.02 0.00 0.01 0.00 -0.05 0.00 0.01 -0.01 -0.01 11 1 0.00 -0.02 0.06 0.06 0.04 -0.32 0.06 0.01 -0.09 12 1 0.00 -0.01 -0.06 0.06 -0.04 -0.32 0.06 -0.01 -0.09 13 6 0.00 0.02 0.04 0.01 0.01 -0.09 0.00 0.00 -0.01 14 1 0.00 -0.08 -0.04 0.00 -0.06 -0.14 0.00 -0.01 -0.02 15 6 0.00 0.02 -0.04 0.01 -0.01 -0.09 0.00 0.00 -0.01 16 1 0.00 -0.08 0.04 0.00 0.06 -0.14 0.00 0.01 -0.02 17 1 0.01 -0.03 0.02 -0.26 0.10 -0.07 -0.01 0.05 -0.03 18 1 0.00 -0.02 -0.01 -0.26 -0.10 -0.07 -0.01 -0.05 -0.03 19 8 0.00 0.00 0.00 -0.07 0.00 0.03 0.03 0.00 -0.01 20 6 -0.01 0.00 0.00 0.07 -0.04 -0.03 -0.04 0.02 0.02 21 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 22 6 0.01 0.00 0.00 0.07 0.04 -0.03 -0.04 -0.02 0.02 23 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1420.2143 1428.4113 1814.0006 Red. masses -- 5.1367 2.5461 8.3933 Frc consts -- 6.1044 3.0608 16.2726 IR Inten -- 126.2740 11.4642 0.0517 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.01 -0.06 0.03 0.01 0.01 -0.01 0.00 2 6 0.01 -0.05 0.06 -0.02 -0.07 0.15 0.00 0.05 -0.01 3 6 0.01 0.05 0.06 0.02 -0.07 -0.15 0.00 -0.05 -0.01 4 6 -0.05 0.00 0.01 0.06 0.03 -0.01 0.01 0.01 0.00 5 1 0.34 0.10 0.06 0.39 -0.14 -0.02 -0.02 0.01 0.00 6 1 0.07 0.15 -0.26 0.13 -0.06 -0.20 0.00 0.01 0.01 7 1 0.35 -0.10 0.06 -0.38 -0.14 0.02 -0.02 -0.01 0.00 8 1 0.07 -0.15 -0.27 -0.13 -0.06 0.19 0.00 -0.01 0.01 9 6 0.12 0.05 -0.04 0.05 0.02 -0.01 -0.01 -0.01 0.00 10 6 0.12 -0.05 -0.04 -0.05 0.02 0.01 -0.01 0.01 0.00 11 1 -0.06 0.04 -0.16 -0.02 -0.05 0.16 0.01 -0.01 -0.22 12 1 -0.06 -0.03 -0.16 0.02 -0.05 -0.17 0.01 0.01 -0.22 13 6 0.00 0.01 -0.04 -0.01 0.08 0.16 0.00 0.57 0.06 14 1 0.00 0.01 -0.04 0.01 -0.30 -0.13 0.02 0.13 -0.31 15 6 0.00 -0.01 -0.04 0.01 0.08 -0.16 0.00 -0.57 0.06 16 1 0.00 0.00 -0.04 -0.01 -0.30 0.13 0.02 -0.13 -0.31 17 1 0.01 0.22 -0.12 0.22 -0.10 0.06 0.02 -0.01 0.01 18 1 0.01 -0.22 -0.12 -0.22 -0.10 -0.07 0.02 0.01 0.01 19 8 0.22 0.00 -0.09 0.00 0.01 0.00 0.00 0.00 0.00 20 6 -0.28 0.17 0.11 0.01 -0.01 0.00 0.00 0.00 0.00 21 8 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 6 -0.28 -0.17 0.11 -0.02 -0.01 0.00 0.00 0.00 0.00 23 8 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2096.4494 2173.5854 3026.9703 Red. masses -- 13.1939 13.0429 1.0902 Frc consts -- 34.1659 36.3058 5.8855 IR Inten -- 546.0221 105.0917 0.2540 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 0.00 -0.05 2 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 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 0.03 0.00 0.05 5 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.18 0.47 6 1 0.00 0.00 0.00 0.01 0.00 0.00 0.39 0.17 0.23 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.18 -0.47 8 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.40 0.18 -0.23 9 6 -0.04 0.04 0.02 -0.06 0.00 0.02 0.00 0.00 0.00 10 6 0.04 0.04 -0.02 -0.06 0.00 0.02 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.01 -0.01 0.04 0.00 0.02 -0.01 0.00 0.00 0.01 18 1 -0.01 -0.01 -0.04 0.00 -0.02 -0.01 0.00 0.00 -0.01 19 8 0.00 -0.02 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 20 6 -0.31 -0.48 0.13 0.27 0.53 -0.11 0.00 0.00 0.00 21 8 0.18 0.34 -0.07 -0.16 -0.32 0.07 0.00 0.00 0.00 22 6 0.31 -0.48 -0.13 0.27 -0.53 -0.11 0.00 0.00 0.00 23 8 -0.18 0.34 0.07 -0.16 0.32 0.07 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3049.6492 3053.7665 3061.6405 Red. masses -- 1.0976 1.0723 1.0727 Frc consts -- 6.0142 5.8917 5.9244 IR Inten -- 5.5975 8.8375 49.5468 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.05 -0.19 0.48 0.00 0.00 -0.01 0.00 -0.01 0.02 6 1 0.39 0.18 0.22 0.00 0.00 0.00 0.01 0.01 0.01 7 1 -0.05 0.19 0.47 0.00 0.00 0.01 0.00 0.01 0.02 8 1 0.39 -0.18 0.23 0.00 0.00 0.00 0.01 -0.01 0.01 9 6 0.00 0.00 0.00 0.00 -0.02 0.05 0.00 0.02 -0.05 10 6 0.00 0.00 0.00 0.00 -0.02 -0.05 0.00 -0.02 -0.05 11 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.04 0.00 12 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.04 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 -0.01 -0.03 -0.05 0.25 0.66 -0.05 0.25 0.65 18 1 0.00 0.01 -0.03 0.05 0.25 -0.65 -0.05 -0.26 0.66 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3084.6246 3085.8267 3105.5400 Red. masses -- 1.0737 1.0746 1.0473 Frc consts -- 6.0193 6.0291 5.9512 IR Inten -- 35.4283 0.2060 5.2487 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 0.02 -0.01 2 6 0.00 -0.05 0.00 0.00 -0.06 0.00 0.00 0.01 0.00 3 6 0.00 -0.06 0.00 0.00 0.05 0.00 0.00 -0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 -0.02 5 1 0.00 -0.01 0.01 0.00 -0.02 0.04 -0.01 -0.16 0.44 6 1 -0.01 0.00 -0.01 -0.03 -0.02 -0.02 -0.39 -0.16 -0.26 7 1 0.00 -0.01 -0.02 0.00 0.02 0.04 -0.01 0.17 0.47 8 1 0.01 -0.01 0.01 -0.03 0.02 -0.02 -0.41 0.17 -0.27 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.72 -0.03 0.00 -0.68 0.02 0.00 0.06 0.00 12 1 0.00 0.69 0.02 0.00 0.72 0.03 0.00 -0.06 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.01 0.01 0.00 0.02 -0.02 0.00 0.00 0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 -0.01 -0.01 0.00 -0.02 -0.02 0.00 0.00 0.01 17 1 0.00 0.01 0.02 0.00 -0.01 -0.04 0.00 0.00 0.00 18 1 0.00 0.00 -0.01 0.00 0.01 -0.04 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3108.3005 3219.7802 3231.9885 Red. masses -- 1.0510 1.0779 1.0913 Frc consts -- 5.9826 6.5838 6.7163 IR Inten -- 2.0968 48.9864 40.2429 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.02 -0.17 0.47 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.41 -0.17 -0.27 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.02 -0.16 -0.45 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.38 -0.16 0.26 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 12 1 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 13 6 0.00 0.00 0.00 0.00 0.03 -0.04 0.00 0.04 -0.05 14 1 0.00 0.00 0.00 -0.03 -0.41 0.56 -0.03 -0.42 0.57 15 6 0.00 0.00 0.00 0.00 0.04 0.04 0.00 -0.04 -0.05 16 1 0.00 0.00 0.00 0.03 -0.42 -0.57 -0.03 0.41 0.56 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 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 8 and mass 15.99491 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1380.243272048.809802738.93067 X 0.99996 0.00002 -0.00868 Y -0.00002 1.00000 0.00000 Z 0.00868 0.00000 0.99996 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06275 0.04228 0.03162 Rotational constants (GHZ): 1.30755 0.88087 0.65892 Zero-point vibrational energy 503136.0 (Joules/Mol) 120.25239 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 104.01 212.86 240.45 282.33 363.71 (Kelvin) 490.24 550.80 581.85 649.47 727.59 850.21 889.28 939.94 957.13 996.28 1055.10 1166.75 1177.20 1240.95 1385.76 1394.23 1435.07 1463.12 1482.39 1491.96 1575.78 1585.28 1607.96 1613.32 1621.05 1657.96 1664.44 1671.96 1696.77 1743.93 1780.90 1804.58 1848.46 1866.98 1872.39 1892.04 1904.95 1953.63 1975.67 1985.58 2018.51 2022.82 2038.36 2043.37 2055.16 2609.94 3016.32 3127.30 4355.13 4387.76 4393.68 4405.01 4438.08 4439.81 4468.17 4472.15 4632.54 4650.10 Zero-point correction= 0.191634 (Hartree/Particle) Thermal correction to Energy= 0.200632 Thermal correction to Enthalpy= 0.201576 Thermal correction to Gibbs Free Energy= 0.157009 Sum of electronic and zero-point Energies= 0.031464 Sum of electronic and thermal Energies= 0.040462 Sum of electronic and thermal Enthalpies= 0.041406 Sum of electronic and thermal Free Energies= -0.003162 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 125.899 36.457 93.800 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.428 Vibrational 124.121 30.496 21.935 Vibration 1 0.598 1.967 4.090 Vibration 2 0.617 1.905 2.699 Vibration 3 0.624 1.883 2.468 Vibration 4 0.636 1.845 2.168 Vibration 5 0.664 1.758 1.711 Vibration 6 0.720 1.594 1.209 Vibration 7 0.752 1.507 1.028 Vibration 8 0.770 1.461 0.947 Vibration 9 0.810 1.358 0.792 Vibration 10 0.861 1.237 0.644 Vibration 11 0.948 1.051 0.466 Vibration 12 0.978 0.994 0.420 Q Log10(Q) Ln(Q) Total Bot 0.604144D-72 -72.218860 -166.290069 Total V=0 0.844597D+16 15.926650 36.672466 Vib (Bot) 0.649321D-86 -86.187541 -198.454147 Vib (Bot) 1 0.285195D+01 0.455143 1.048005 Vib (Bot) 2 0.137138D+01 0.137158 0.315819 Vib (Bot) 3 0.120701D+01 0.081712 0.188149 Vib (Bot) 4 0.101757D+01 0.007566 0.017421 Vib (Bot) 5 0.771033D+00 -0.112927 -0.260024 Vib (Bot) 6 0.544702D+00 -0.263841 -0.607517 Vib (Bot) 7 0.471352D+00 -0.326654 -0.752149 Vib (Bot) 8 0.439309D+00 -0.357230 -0.822551 Vib (Bot) 9 0.379465D+00 -0.420829 -0.968994 Vib (Bot) 10 0.323352D+00 -0.490324 -1.129013 Vib (Bot) 11 0.255044D+00 -0.593386 -1.366321 Vib (Bot) 12 0.237082D+00 -0.625102 -1.439350 Vib (V=0) 0.907755D+02 1.957968 4.508389 Vib (V=0) 1 0.339545D+01 0.530898 1.222437 Vib (V=0) 2 0.195969D+01 0.292187 0.672785 Vib (V=0) 3 0.180648D+01 0.256832 0.591378 Vib (V=0) 4 0.163378D+01 0.213194 0.490896 Vib (V=0) 5 0.141896D+01 0.151971 0.349926 Vib (V=0) 6 0.123939D+01 0.093209 0.214621 Vib (V=0) 7 0.118715D+01 0.074505 0.171554 Vib (V=0) 8 0.116558D+01 0.066541 0.153216 Vib (V=0) 9 0.112769D+01 0.052189 0.120170 Vib (V=0) 10 0.109545D+01 0.039591 0.091162 Vib (V=0) 11 0.106129D+01 0.025834 0.059486 Vib (V=0) 12 0.105336D+01 0.022577 0.051985 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.996244D+06 5.998366 13.811747 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011356 0.000095334 -0.000006384 2 6 0.000058525 0.000025129 -0.000038037 3 6 0.000027544 0.000010859 0.000033624 4 6 -0.000012355 -0.000116113 0.000055868 5 1 -0.000005899 0.000003841 0.000074612 6 1 -0.000014492 0.000005518 -0.000008079 7 1 -0.000013695 -0.000017050 0.000045575 8 1 -0.000074009 0.000000261 -0.000032225 9 6 0.000038373 0.000052185 0.000052166 10 6 -0.000055067 -0.000086987 0.000023029 11 1 0.000027530 0.000082823 0.000023665 12 1 0.000009745 -0.000072078 0.000000712 13 6 0.000163625 0.000039891 -0.000103386 14 1 -0.000012722 0.000037959 -0.000036396 15 6 -0.000118185 -0.000086875 0.000011494 16 1 0.000024779 -0.000034639 -0.000053481 17 1 0.000017041 -0.000002380 0.000023857 18 1 -0.000019030 -0.000004753 0.000002893 19 8 -0.000229074 0.000036045 0.000111462 20 6 0.000132727 -0.000161698 -0.000158311 21 8 0.000005408 -0.000137990 0.000026476 22 6 0.000099990 0.000201877 -0.000074549 23 8 -0.000039404 0.000128839 0.000025415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000229074 RMS 0.000074162 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 --- 0.00132 0.00428 0.00572 0.01029 0.01198 Eigenvalues --- 0.01433 0.01455 0.02787 0.03886 0.04078 Eigenvalues --- 0.04529 0.04786 0.04828 0.04970 0.05058 Eigenvalues --- 0.05145 0.05203 0.05331 0.05690 0.05908 Eigenvalues --- 0.06258 0.06981 0.07846 0.09384 0.11375 Eigenvalues --- 0.11573 0.13565 0.13791 0.13965 0.15760 Eigenvalues --- 0.18070 0.20496 0.22486 0.22932 0.25690 Eigenvalues --- 0.25755 0.26017 0.26556 0.32979 0.41937 Eigenvalues --- 0.43308 0.43811 0.56562 0.63588 0.63637 Eigenvalues --- 0.66020 0.73620 0.75173 0.80507 0.80942 Eigenvalues --- 0.81505 0.81806 0.83404 0.83544 0.83558 Eigenvalues --- 0.89437 0.90480 0.96348 0.98005 0.99141 Eigenvalues --- 1.62112 2.24665 2.38362 Angle between quadratic step and forces= 70.81 degrees. Linear search not attempted -- first point. TrRot= -0.000050 -0.000014 -0.000076 0.000006 -0.000017 0.000006 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 4.44846 -0.00001 0.00000 0.00011 0.00006 4.44852 Y1 1.44270 0.00010 0.00000 -0.00021 -0.00017 1.44253 Z1 -1.09125 -0.00001 0.00000 0.00023 0.00023 -1.09102 X2 2.02929 0.00006 0.00000 0.00004 -0.00004 2.02925 Y2 2.43698 0.00003 0.00000 0.00009 0.00010 2.43709 Z2 0.17158 -0.00004 0.00000 -0.00038 -0.00042 0.17115 X3 2.02933 0.00003 0.00000 -0.00005 -0.00008 2.02925 Y3 -2.43740 0.00001 0.00000 0.00018 0.00019 -2.43722 Z3 0.16916 0.00003 0.00000 0.00053 0.00049 0.16965 X4 4.44892 -0.00001 0.00000 -0.00038 -0.00040 4.44852 Y4 -1.44148 -0.00012 0.00000 -0.00044 -0.00041 -1.44188 Z4 -1.09178 0.00006 0.00000 -0.00012 -0.00012 -1.09190 X5 4.56629 -0.00001 0.00000 0.00087 0.00085 4.56714 Y5 2.18069 0.00000 0.00000 0.00035 0.00038 2.18107 Z5 -3.07014 0.00007 0.00000 0.00072 0.00072 -3.06942 X6 6.12633 -0.00001 0.00000 -0.00017 -0.00024 6.12608 Y6 2.17593 0.00001 0.00000 -0.00068 -0.00063 2.17530 Z6 -0.03249 -0.00001 0.00000 0.00095 0.00098 -0.03151 X7 4.56839 -0.00001 0.00000 -0.00126 -0.00124 4.56715 Y7 -2.17864 -0.00002 0.00000 -0.00062 -0.00058 -2.17921 Z7 -3.07077 0.00005 0.00000 0.00001 0.00001 -3.07076 X8 6.12666 -0.00007 0.00000 -0.00056 -0.00058 6.12608 Y8 -2.17429 0.00000 0.00000 -0.00107 -0.00101 -2.17530 Z8 -0.03216 -0.00003 0.00000 -0.00071 -0.00068 -0.03284 X9 -0.19417 0.00004 0.00000 -0.00028 -0.00032 -0.19449 Y9 1.46360 0.00005 0.00000 0.00010 0.00008 1.46368 Z9 -1.41971 0.00005 0.00000 0.00030 0.00022 -1.41950 X10 -0.19431 -0.00006 0.00000 -0.00017 -0.00018 -0.19449 Y10 -1.46270 -0.00009 0.00000 -0.00011 -0.00013 -1.46283 Z10 -1.42071 0.00002 0.00000 0.00039 0.00031 -1.42040 X11 2.01184 0.00003 0.00000 0.00017 0.00016 2.01201 Y11 -4.54929 0.00008 0.00000 0.00042 0.00043 -4.54886 Z11 0.24067 0.00002 0.00000 0.00147 0.00143 0.24210 X12 2.01170 0.00001 0.00000 0.00042 0.00032 2.01201 Y12 4.54876 -0.00007 0.00000 -0.00009 -0.00008 4.54868 Z12 0.24559 0.00000 0.00000 -0.00064 -0.00068 0.24491 X13 1.87680 0.00016 0.00000 0.00132 0.00124 1.87805 Y13 -1.27133 0.00004 0.00000 0.00064 0.00064 -1.27069 Z13 2.75413 -0.00010 0.00000 0.00007 0.00003 2.75416 X14 1.78876 -0.00001 0.00000 0.00183 0.00174 1.79050 Y14 -2.48821 0.00004 0.00000 0.00115 0.00116 -2.48705 Z14 4.42242 -0.00004 0.00000 0.00035 0.00030 4.42272 X15 1.87830 -0.00012 0.00000 -0.00013 -0.00025 1.87805 Y15 1.26847 -0.00009 0.00000 0.00048 0.00049 1.26896 Z15 2.75521 0.00001 0.00000 -0.00023 -0.00027 2.75494 X16 1.79013 0.00002 0.00000 0.00053 0.00038 1.79051 Y16 2.48361 -0.00003 0.00000 0.00068 0.00068 2.48429 Z16 4.42485 -0.00005 0.00000 -0.00055 -0.00059 4.42425 X17 -0.05150 0.00002 0.00000 0.00101 0.00104 -0.05045 Y17 -2.23242 0.00000 0.00000 -0.00005 -0.00006 -2.23248 Z17 -3.38978 0.00002 0.00000 0.00047 0.00039 -3.38939 X18 -0.04952 -0.00002 0.00000 -0.00092 -0.00094 -0.05046 Y18 2.23487 0.00000 0.00000 -0.00030 -0.00031 2.23456 Z18 -3.38801 0.00000 0.00000 0.00009 0.00001 -3.38800 X19 -4.16651 -0.00023 0.00000 -0.00074 -0.00079 -4.16731 Y19 0.00010 0.00004 0.00000 -0.00011 -0.00017 -0.00008 Z19 0.20404 0.00011 0.00000 -0.00057 -0.00072 0.20332 X20 -2.74685 0.00013 0.00000 -0.00039 -0.00041 -2.74726 Y20 -2.15863 -0.00016 0.00000 -0.00040 -0.00045 -2.15908 Z20 -0.34521 -0.00016 0.00000 -0.00102 -0.00115 -0.34635 X21 -3.78323 0.00001 0.00000 0.00011 0.00011 -3.78312 Y21 -4.17420 -0.00014 0.00000 -0.00080 -0.00086 -4.17506 Z21 0.07487 0.00003 0.00000 -0.00135 -0.00149 0.07338 X22 -2.74692 0.00010 0.00000 -0.00027 -0.00033 -2.74726 Y22 2.15893 0.00020 0.00000 0.00039 0.00034 2.15927 Z22 -0.34513 -0.00007 0.00000 0.00024 0.00012 -0.34501 X23 -3.78301 -0.00004 0.00000 0.00000 -0.00010 -3.78312 Y23 4.17462 0.00013 0.00000 0.00042 0.00037 4.17499 Z23 0.07510 0.00003 0.00000 0.00103 0.00089 0.07599 Item Value Threshold Converged? Maximum Force 0.000229 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.001737 0.001800 YES RMS Displacement 0.000631 0.001200 YES Predicted change in Energy=-5.331419D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-294|Freq|RAM1|ZDO|C10H10O3|AM5713|09-Feb-20 16|0||# freq am1 geom=connectivity integral=grid=ultrafine||Endo_Produ ct_AM1_Freq||0,1|C,2.354021,0.763445,-0.577463|C,1.073855,1.289596,0.0 90794|C,1.073873,-1.289819,0.089516|C,2.354265,-0.762796,-0.577747|H,2 .416376,1.153972,-1.62465|H,3.241912,1.15145,-0.017194|H,2.417487,-1.1 52884,-1.624981|H,3.242089,-1.150583,-0.017019|C,-0.102749,0.774506,-0 .75128|C,-0.102825,-0.774029,-0.751808|H,1.064622,-2.407378,0.127356|H ,1.064544,2.407102,0.129961|C,0.993161,-0.672759,1.457423|H,0.946571,- 1.316703,2.340242|C,0.993951,0.671247,1.457995|H,0.947294,1.314269,2.3 41528|H,-0.027252,-1.181345,-1.793793|H,-0.026205,1.182643,-1.792859|O ,-2.204824,0.000051,0.107973|C,-1.453572,-1.1423,-0.182675|O,-2.001999 ,-2.208893,0.03962|C,-1.45361,1.142457,-0.182633|O,-2.001884,2.209114, 0.039741||Version=EM64W-G09RevD.01|State=1-A|HF=-0.1601703|RMSD=3.437e 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ONE TO SIT ON... AND THE OTHER TO THINK WITH... YOUR SUCCESS DEPENDS UPON WHICH END YOU USE THE MOST... IT'S A CASE OF HEADS YOU WIN TAILS YOU LOSE. SOURCE UNKNOWN(IT'S JUST AS WELL.) Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 38 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 09 11:15:35 2016.