Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11172. 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 22-Nov-2016 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\ex ercise2_endo_product_frequ.chk Default route: MaxDisk=10GB ---------------------------------------------------- # freq pm6 geom=connectivity integral=grid=ultrafine ---------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.22152 -0.61181 0. C -2.11607 0.16701 -1.1447 C -2.11594 -1.39162 -1.14418 H -0.44256 -0.61158 1.07727 H -2.13447 0.62091 -2.15323 H -2.13442 -1.84619 -2.15242 H 0.84266 -0.61176 -0.27409 O -0.82323 -1.76436 -0.61963 O -0.8235 0.54031 -0.62017 C -3.15606 0.05912 1.12248 C -3.15586 -1.28223 1.123 C -3.27198 -1.91448 -0.24814 C -4.585 -1.38581 -0.89079 C -4.58516 0.16074 -0.89146 C -3.27232 0.69027 -0.24915 H -3.08271 0.69836 1.98763 H -3.08233 -1.92077 1.98865 H -3.25508 -3.02053 -0.20195 H -4.69569 -1.77839 -1.91533 H -4.69583 0.5524 -1.91636 H -3.25573 1.79635 -0.20384 H -5.44973 0.54351 -0.32066 H -5.44943 -1.76826 -0.31956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.221519 -0.611814 0.000000 2 6 0 -2.116072 0.167011 -1.144695 3 6 0 -2.115945 -1.391622 -1.144184 4 1 0 -0.442564 -0.611578 1.077268 5 1 0 -2.134470 0.620915 -2.153228 6 1 0 -2.134417 -1.846193 -2.152416 7 1 0 0.842656 -0.611761 -0.274089 8 8 0 -0.823231 -1.764362 -0.619629 9 8 0 -0.823499 0.540314 -0.620171 10 6 0 -3.156064 0.059124 1.122483 11 6 0 -3.155864 -1.282231 1.123002 12 6 0 -3.271982 -1.914482 -0.248135 13 6 0 -4.584997 -1.385809 -0.890789 14 6 0 -4.585158 0.160742 -0.891463 15 6 0 -3.272318 0.690269 -0.249150 16 1 0 -3.082715 0.698361 1.987632 17 1 0 -3.082327 -1.920773 1.988648 18 1 0 -3.255084 -3.020526 -0.201950 19 1 0 -4.695688 -1.778386 -1.915332 20 1 0 -4.695829 0.552398 -1.916362 21 1 0 -3.255727 1.796353 -0.203835 22 1 0 -5.449728 0.543515 -0.320659 23 1 0 -5.449430 -1.768264 -0.319563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.346535 0.000000 3 C 2.346510 1.558633 0.000000 4 H 1.099712 2.888590 2.888515 0.000000 5 H 3.132953 1.106122 2.251404 3.849375 0.000000 6 H 3.133012 2.251406 1.106123 3.849351 2.467108 7 H 1.098905 3.180961 3.180970 1.864928 3.730138 8 O 1.440265 2.382716 1.444023 2.086451 3.124231 9 O 1.440275 1.444031 2.382726 2.086448 2.018763 10 C 3.212737 2.496662 2.885185 2.795526 3.477002 11 C 3.212627 2.885120 2.496704 2.795329 3.924142 12 C 3.326235 2.544123 1.553289 3.385241 3.369206 13 C 4.520234 2.927680 2.482028 4.651068 3.409659 14 C 4.520276 2.482046 2.927578 4.651179 2.794581 15 C 3.326390 1.553288 2.544122 3.385513 2.219239 16 H 3.722053 3.320874 3.887280 3.084656 4.248751 17 H 3.721870 3.887201 3.320923 3.084308 4.951136 18 H 3.878813 3.513760 2.199721 3.917869 4.280579 19 H 5.004755 3.321576 2.720171 5.329743 3.517539 20 H 5.004726 2.720136 3.321336 5.329815 2.573200 21 H 3.879077 2.199724 3.513765 3.918321 2.537519 22 H 5.363933 3.454570 3.941707 5.325423 3.788830 23 H 5.363819 3.941752 3.454559 5.325201 4.478779 6 7 8 9 10 6 H 0.000000 7 H 3.730268 0.000000 8 O 2.018747 2.055010 0.000000 9 O 3.124371 2.055024 2.304676 0.000000 10 C 3.924151 4.288387 3.435428 2.951143 0.000000 11 C 3.477035 4.288304 2.951337 3.435149 1.341355 12 C 2.219235 4.316017 2.481315 3.487048 2.405650 13 C 2.794459 5.517145 3.790477 4.234625 2.860585 14 C 3.409387 5.517162 4.234621 3.790482 2.471561 15 C 3.369107 4.316123 3.487190 2.481302 1.514343 16 H 4.951164 4.715966 4.238877 3.453936 1.078187 17 H 4.248824 4.715823 3.454141 4.238536 2.162330 18 H 2.537572 4.753822 2.768811 4.332101 3.353829 19 H 2.573114 5.893042 4.083499 4.695494 3.869781 20 H 3.517071 5.892974 4.695307 4.083527 3.442205 21 H 4.280473 4.754018 4.332276 2.768881 2.187925 22 H 4.478541 6.397728 5.178818 4.635915 2.752851 23 H 3.788764 6.397649 4.635922 5.178719 3.267778 11 12 13 14 15 11 C 0.000000 12 C 1.514345 0.000000 13 C 2.471539 1.554512 0.000000 14 C 2.860616 2.538672 1.546551 0.000000 15 C 2.405643 2.604751 2.538686 1.554514 0.000000 16 H 2.162332 3.444042 3.858228 3.291741 2.244818 17 H 1.078187 2.244818 3.291711 3.858270 3.444035 18 H 2.187924 1.107137 2.217085 3.516389 3.711135 19 H 3.442194 2.196590 1.102750 2.195619 3.300970 20 H 3.869766 3.300881 2.195616 1.102751 2.196585 21 H 3.353826 3.711135 3.516393 2.217080 1.107136 22 H 3.267923 3.284751 2.189771 1.104452 2.183521 23 H 2.752756 2.183520 1.104453 2.189772 3.284686 16 17 18 19 20 16 H 0.000000 17 H 2.619134 0.000000 18 H 4.319039 2.457239 0.000000 19 H 4.895823 4.226614 2.560064 0.000000 20 H 4.226655 4.895821 4.216722 2.330784 0.000000 21 H 2.457244 4.319036 4.816879 4.216808 2.560091 22 H 3.309824 4.124343 4.187236 2.915953 1.764854 23 H 4.124164 3.309724 2.529258 1.764854 2.916017 21 22 23 21 H 0.000000 22 H 2.529208 0.000000 23 H 4.187149 2.311779 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -2.327387 -0.000003 0.334467 2 6 0 -0.427913 -0.779273 -0.801738 3 6 0 -0.427919 0.779360 -0.801631 4 1 0 -2.111051 0.000023 1.412691 5 1 0 -0.405145 -1.233440 -1.810063 6 1 0 -0.405006 1.233669 -1.809890 7 1 0 -3.390355 -0.000044 0.055732 8 8 0 -1.722883 1.152337 -0.282825 9 8 0 -1.722795 -1.152339 -0.282769 10 6 0 0.602172 -0.670879 1.469935 11 6 0 0.602076 0.670476 1.470105 12 6 0 0.724234 1.302363 0.099325 13 6 0 2.040002 0.773421 -0.537449 14 6 0 2.040044 -0.773130 -0.537722 15 6 0 0.724368 -1.302388 0.098986 16 1 0 0.524994 -1.309886 2.334920 17 1 0 0.524808 1.309249 2.335256 18 1 0 0.707221 2.408420 0.145149 19 1 0 2.155199 1.165723 -1.561601 20 1 0 2.155160 -1.165061 -1.562026 21 1 0 0.707492 -2.408459 0.144515 22 1 0 2.902081 -1.155823 0.036953 23 1 0 2.901961 1.155956 0.037449 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0267739 1.1684933 1.0611293 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.9871433275 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.114056258810 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=1.90D-01 Max=2.32D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.86D-02 Max=1.27D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=4.56D-03 Max=4.56D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=6.36D-04 Max=4.17D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=9.84D-05 Max=6.76D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=1.53D-05 Max=8.41D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.41D-06 Max=1.33D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 34 RMS=3.30D-07 Max=1.83D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=3.89D-08 Max=2.52D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.18D-09 Max=4.64D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 66.92 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16087 -1.10565 -1.04402 -0.96513 -0.96060 Alpha occ. eigenvalues -- -0.95214 -0.85726 -0.80243 -0.77610 -0.76452 Alpha occ. eigenvalues -- -0.66408 -0.63919 -0.63755 -0.61710 -0.58681 Alpha occ. eigenvalues -- -0.55831 -0.53878 -0.51919 -0.51495 -0.50929 Alpha occ. eigenvalues -- -0.48823 -0.48545 -0.47210 -0.46955 -0.44220 Alpha occ. eigenvalues -- -0.41846 -0.41592 -0.38062 -0.37890 -0.35036 Alpha virt. eigenvalues -- 0.03703 0.06154 0.08177 0.11362 0.12288 Alpha virt. eigenvalues -- 0.12601 0.13296 0.13586 0.14174 0.14837 Alpha virt. eigenvalues -- 0.15502 0.16502 0.17156 0.19036 0.19105 Alpha virt. eigenvalues -- 0.19564 0.20017 0.20334 0.20883 0.20983 Alpha virt. eigenvalues -- 0.21280 0.22445 0.22496 0.22706 0.22744 Alpha virt. eigenvalues -- 0.23015 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.773287 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.899104 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.899109 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.883921 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862713 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862706 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 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 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 0.865746 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.483921 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.483934 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.159069 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.159099 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.122499 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 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.271159 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.271159 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.122500 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.854600 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.854599 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858973 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.867850 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.867850 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.858974 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.858614 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.858613 Mulliken charges: 1 1 C 0.226713 2 C 0.100896 3 C 0.100891 4 H 0.116079 5 H 0.137287 6 H 0.137294 7 H 0.134254 8 O -0.483921 9 O -0.483934 10 C -0.159069 11 C -0.159099 12 C -0.122499 13 C -0.271159 14 C -0.271159 15 C -0.122500 16 H 0.145400 17 H 0.145401 18 H 0.141027 19 H 0.132150 20 H 0.132150 21 H 0.141026 22 H 0.141386 23 H 0.141387 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.477047 2 C 0.238183 3 C 0.238184 8 O -0.483921 9 O -0.483934 10 C -0.013668 11 C -0.013698 12 C 0.018528 13 C 0.002377 14 C 0.002376 15 C 0.018526 APT charges: 1 1 C 0.472847 2 C 0.267740 3 C 0.267756 4 H 0.044709 5 H 0.093157 6 H 0.093169 7 H 0.108764 8 O -0.648597 9 O -0.648588 10 C -0.180080 11 C -0.180117 12 C -0.121304 13 C -0.278411 14 C -0.278410 15 C -0.121302 16 H 0.162874 17 H 0.162874 18 H 0.125634 19 H 0.128520 20 H 0.128519 21 H 0.125634 22 H 0.137294 23 H 0.137293 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.626320 2 C 0.360897 3 C 0.360925 8 O -0.648597 9 O -0.648588 10 C -0.017207 11 C -0.017243 12 C 0.004330 13 C -0.012598 14 C -0.012597 15 C 0.004332 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2728 Y= 0.0002 Z= -0.0433 Tot= 2.2732 N-N= 3.879871433275D+02 E-N=-6.995765311829D+02 KE=-3.767438559200D+01 Exact polarizability: 67.236 -0.001 75.393 -4.150 0.001 58.133 Approx polarizability: 46.604 -0.001 61.820 -5.048 0.001 43.061 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 --- -0.0894 -0.0187 -0.0031 6.3177 6.6804 7.2923 Low frequencies --- 102.1688 185.7417 224.2424 Diagonal vibrational polarizability: 11.7638979 6.1518932 12.2940273 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 -- 102.1642 185.7390 224.2423 Red. masses -- 4.5730 2.6176 1.9003 Frc consts -- 0.0281 0.0532 0.0563 IR Inten -- 0.3329 6.8800 0.0618 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.16 0.00 0.21 0.00 0.22 0.00 0.03 0.00 2 6 0.03 0.05 -0.05 0.00 0.00 -0.07 0.01 0.04 -0.01 3 6 -0.03 0.05 0.05 0.00 0.00 -0.07 -0.01 0.04 0.01 4 1 0.00 -0.39 0.00 0.58 0.00 0.14 0.00 0.08 0.00 5 1 0.18 0.11 -0.07 -0.02 -0.02 -0.06 -0.01 0.06 -0.02 6 1 -0.18 0.11 0.07 -0.02 0.02 -0.06 0.01 0.06 0.02 7 1 0.00 -0.07 0.00 0.11 0.00 0.59 0.00 -0.01 0.00 8 8 0.03 -0.03 0.27 0.00 -0.02 -0.03 -0.04 0.02 -0.04 9 8 -0.03 -0.03 -0.27 0.00 0.02 -0.03 0.04 0.02 0.04 10 6 -0.06 0.12 0.03 -0.11 0.00 -0.05 -0.02 -0.08 -0.01 11 6 0.06 0.12 -0.03 -0.11 0.00 -0.05 0.02 -0.08 0.01 12 6 0.07 0.03 -0.07 -0.02 0.00 -0.04 -0.01 -0.02 0.03 13 6 0.00 -0.08 -0.11 0.02 0.00 0.06 -0.08 0.01 -0.14 14 6 0.00 -0.08 0.11 0.02 0.00 0.06 0.08 0.01 0.14 15 6 -0.07 0.03 0.07 -0.02 0.00 -0.04 0.01 -0.02 -0.03 16 1 -0.11 0.17 0.06 -0.17 0.00 -0.05 -0.05 -0.10 -0.03 17 1 0.11 0.17 -0.06 -0.17 0.00 -0.05 0.05 -0.10 0.03 18 1 0.14 0.04 -0.13 -0.02 0.00 -0.04 0.01 -0.02 0.10 19 1 -0.09 -0.22 -0.17 0.09 0.00 0.06 -0.35 -0.17 -0.24 20 1 0.09 -0.22 0.17 0.09 0.00 0.06 0.35 -0.17 0.24 21 1 -0.14 0.04 0.13 -0.02 0.00 -0.04 -0.01 -0.02 -0.10 22 1 -0.06 0.00 0.24 -0.02 0.00 0.12 -0.01 0.21 0.41 23 1 0.06 0.00 -0.24 -0.02 0.00 0.12 0.01 0.21 -0.41 4 5 6 A A A Frequencies -- 239.3014 317.6285 352.4514 Red. masses -- 4.0223 4.6125 2.7523 Frc consts -- 0.1357 0.2742 0.2014 IR Inten -- 14.0237 0.7859 1.9369 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 -0.04 0.00 0.11 0.00 -0.08 0.00 0.02 2 6 0.00 0.00 -0.05 -0.05 -0.19 0.06 -0.08 0.01 -0.03 3 6 0.00 0.00 -0.05 0.05 -0.19 -0.06 -0.08 -0.01 -0.03 4 1 -0.44 0.00 0.03 0.00 -0.02 0.00 -0.07 0.00 0.02 5 1 -0.13 -0.01 -0.04 -0.03 -0.31 0.11 -0.12 0.00 -0.03 6 1 -0.13 0.01 -0.04 0.03 -0.31 -0.11 -0.12 0.00 -0.03 7 1 0.01 0.00 -0.39 0.00 0.31 0.00 -0.09 0.00 0.03 8 8 0.11 0.03 0.21 0.20 0.05 0.12 -0.08 0.00 0.01 9 8 0.11 -0.03 0.21 -0.20 0.05 -0.12 -0.08 0.00 0.01 10 6 -0.17 0.00 -0.11 0.05 -0.06 0.03 0.13 0.00 -0.07 11 6 -0.17 0.00 -0.11 -0.05 -0.06 -0.03 0.13 0.00 -0.07 12 6 0.03 0.00 -0.09 -0.07 -0.04 -0.03 -0.03 0.00 -0.09 13 6 0.07 0.00 0.02 -0.04 0.15 -0.04 0.09 0.00 0.14 14 6 0.07 0.00 0.02 0.04 0.15 0.04 0.09 0.00 0.14 15 6 0.03 0.00 -0.09 0.07 -0.04 0.03 -0.03 0.00 -0.09 16 1 -0.35 0.00 -0.13 0.12 -0.04 0.04 0.33 0.00 -0.06 17 1 -0.35 0.00 -0.13 -0.12 -0.04 -0.04 0.33 0.00 -0.06 18 1 0.04 0.00 -0.11 -0.26 -0.04 -0.02 -0.06 0.00 -0.13 19 1 0.17 0.00 0.03 -0.12 0.12 -0.07 0.33 0.01 0.18 20 1 0.17 0.00 0.03 0.12 0.12 0.07 0.33 -0.01 0.18 21 1 0.04 0.00 -0.11 0.26 -0.04 0.02 -0.06 0.00 -0.12 22 1 0.02 0.00 0.10 0.05 0.26 0.10 -0.04 0.01 0.36 23 1 0.02 0.00 0.10 -0.05 0.26 -0.10 -0.04 -0.01 0.36 7 8 9 A A A Frequencies -- 375.8795 457.2280 527.7622 Red. masses -- 3.3029 4.1021 3.5197 Frc consts -- 0.2749 0.5053 0.5776 IR Inten -- 0.3319 3.0896 0.1469 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 0.12 0.00 -0.06 0.00 -0.02 0.00 2 6 0.07 0.06 0.04 0.01 0.00 -0.15 -0.11 -0.02 -0.07 3 6 -0.07 0.06 -0.04 0.01 0.00 -0.15 0.11 -0.02 0.07 4 1 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 -0.02 0.00 5 1 0.13 0.04 0.04 0.01 -0.03 -0.13 -0.23 0.04 -0.10 6 1 -0.13 0.04 -0.04 0.01 0.03 -0.13 0.23 0.04 0.10 7 1 0.00 -0.03 0.00 0.15 0.00 -0.18 0.00 0.13 0.00 8 8 -0.05 0.08 0.05 0.15 0.04 0.06 0.10 -0.09 -0.04 9 8 0.05 0.08 -0.05 0.15 -0.04 0.06 -0.10 -0.09 0.04 10 6 0.23 -0.02 0.04 0.07 0.00 0.03 0.13 0.12 -0.10 11 6 -0.23 -0.02 -0.04 0.07 0.00 0.03 -0.13 0.12 0.10 12 6 -0.08 -0.03 -0.04 -0.17 0.02 0.01 0.08 0.06 0.13 13 6 -0.06 -0.11 0.01 -0.18 0.01 0.07 0.00 -0.03 0.00 14 6 0.06 -0.11 -0.01 -0.18 -0.01 0.07 0.00 -0.03 0.00 15 6 0.08 -0.03 0.04 -0.17 -0.02 0.01 -0.08 0.06 -0.13 16 1 0.58 0.00 0.08 0.43 0.00 0.06 0.41 0.02 -0.14 17 1 -0.58 0.00 -0.08 0.43 0.00 0.06 -0.41 0.02 0.14 18 1 0.03 -0.03 -0.03 -0.27 0.02 0.03 0.13 0.06 0.05 19 1 -0.05 -0.11 0.01 -0.12 0.00 0.07 -0.21 -0.08 -0.05 20 1 0.05 -0.11 -0.01 -0.12 0.00 0.07 0.21 -0.08 0.05 21 1 -0.03 -0.03 0.03 -0.27 -0.02 0.03 -0.13 0.06 -0.05 22 1 0.10 -0.08 -0.04 -0.19 0.01 0.10 -0.12 -0.03 0.20 23 1 -0.10 -0.08 0.04 -0.19 -0.01 0.10 0.12 -0.03 -0.20 10 11 12 A A A Frequencies -- 589.1604 621.6076 689.8974 Red. masses -- 4.2534 6.6790 6.8087 Frc consts -- 0.8699 1.5205 1.9093 IR Inten -- 0.1672 2.2229 0.0951 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 0.00 0.02 0.00 -0.01 0.22 0.00 -0.20 2 6 0.05 -0.09 -0.04 0.09 -0.05 0.19 -0.13 -0.07 0.10 3 6 -0.05 -0.09 0.04 0.09 0.05 0.19 -0.13 0.07 0.10 4 1 0.00 0.04 0.00 0.02 0.00 -0.01 0.59 0.00 -0.25 5 1 0.00 -0.11 -0.03 0.09 0.19 0.07 0.06 0.16 0.00 6 1 0.00 -0.11 0.03 0.09 -0.19 0.07 0.06 -0.16 0.00 7 1 0.00 0.01 0.00 0.02 0.00 -0.01 0.17 0.00 0.10 8 8 -0.01 0.06 0.03 0.01 -0.01 -0.02 -0.05 0.37 0.01 9 8 0.01 0.06 -0.03 0.01 0.01 -0.02 -0.05 -0.37 0.01 10 6 -0.08 0.14 -0.14 0.02 -0.01 -0.24 0.00 0.00 0.00 11 6 0.08 0.14 0.14 0.02 0.01 -0.24 0.00 0.00 0.00 12 6 -0.15 -0.01 0.09 0.01 0.36 0.00 0.01 -0.03 -0.01 13 6 -0.17 -0.13 0.08 -0.13 0.04 0.07 0.03 -0.01 -0.01 14 6 0.17 -0.13 -0.08 -0.13 -0.04 0.07 0.03 0.01 -0.01 15 6 0.15 -0.01 -0.09 0.01 -0.36 0.00 0.01 0.03 -0.01 16 1 -0.36 0.06 -0.21 -0.05 0.19 -0.08 -0.08 -0.01 -0.02 17 1 0.36 0.06 0.21 -0.05 -0.19 -0.08 -0.08 0.01 -0.02 18 1 -0.17 -0.01 -0.08 0.04 0.34 0.01 0.08 -0.02 -0.02 19 1 -0.23 -0.06 0.10 -0.02 -0.06 0.05 0.09 0.03 0.01 20 1 0.23 -0.06 -0.10 -0.02 0.06 0.05 0.09 -0.03 0.01 21 1 0.17 -0.01 0.08 0.04 -0.34 0.01 0.08 0.02 -0.02 22 1 0.21 -0.06 -0.11 -0.08 0.09 0.08 -0.01 0.02 0.06 23 1 -0.21 -0.06 0.11 -0.08 -0.09 0.08 -0.01 -0.02 0.06 13 14 15 A A A Frequencies -- 753.8876 787.0681 834.8008 Red. masses -- 5.4848 1.2792 1.4775 Frc consts -- 1.8367 0.4669 0.6067 IR Inten -- 0.5834 21.4239 55.4833 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.05 0.20 0.19 -0.01 -0.01 -0.03 -0.02 0.00 -0.06 3 6 0.05 0.20 -0.19 -0.01 0.01 -0.03 -0.02 0.00 -0.06 4 1 0.00 -0.04 0.00 0.01 0.00 0.00 0.01 0.00 0.00 5 1 -0.04 0.16 0.21 -0.04 -0.03 -0.02 -0.03 -0.07 -0.02 6 1 0.04 0.16 -0.21 -0.04 0.03 -0.02 -0.03 0.07 -0.02 7 1 0.00 0.32 0.00 -0.01 0.00 0.01 -0.01 0.00 0.02 8 8 0.17 -0.12 -0.03 -0.01 0.01 0.01 -0.01 0.00 0.01 9 8 -0.17 -0.12 0.03 -0.01 -0.01 0.01 -0.01 0.00 0.01 10 6 -0.02 -0.06 0.06 -0.02 0.00 -0.03 0.12 0.00 0.01 11 6 0.02 -0.06 -0.06 -0.02 0.00 -0.03 0.12 0.00 0.01 12 6 -0.09 0.12 -0.02 0.01 0.02 0.01 0.02 0.01 0.01 13 6 -0.14 -0.08 0.04 0.05 0.00 0.08 -0.03 0.01 0.04 14 6 0.14 -0.08 -0.04 0.05 0.00 0.08 -0.03 -0.01 0.04 15 6 0.09 0.12 0.02 0.01 -0.02 0.01 0.02 -0.01 0.01 16 1 -0.27 -0.07 0.02 0.16 0.03 0.01 -0.67 0.01 -0.06 17 1 0.27 -0.07 -0.02 0.16 -0.03 0.01 -0.67 -0.01 -0.06 18 1 0.04 0.11 0.15 0.00 0.02 -0.01 -0.06 0.01 0.01 19 1 -0.08 -0.07 0.05 -0.36 -0.29 -0.11 -0.08 -0.09 0.00 20 1 0.08 -0.07 -0.05 -0.36 0.29 -0.11 -0.08 0.09 0.00 21 1 -0.04 0.11 -0.15 0.00 -0.02 -0.01 -0.06 -0.01 0.01 22 1 0.21 -0.04 -0.14 0.17 -0.29 -0.35 0.00 -0.04 -0.04 23 1 -0.21 -0.04 0.14 0.17 0.29 -0.35 0.00 0.04 -0.04 16 17 18 A A A Frequencies -- 893.4076 912.2623 924.7401 Red. masses -- 2.9591 2.4805 3.1976 Frc consts -- 1.3916 1.2163 1.6110 IR Inten -- 31.1439 17.4708 12.7981 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.11 0.00 0.02 0.00 0.00 0.00 -0.01 0.00 2 6 0.03 0.03 0.21 0.01 0.13 0.15 -0.01 -0.10 -0.02 3 6 -0.03 0.03 -0.21 0.01 -0.13 0.15 0.01 -0.10 0.02 4 1 0.00 0.03 0.00 0.01 0.00 0.00 0.00 0.05 0.00 5 1 0.06 -0.24 0.29 0.11 0.39 0.00 -0.01 -0.41 0.11 6 1 -0.06 -0.24 -0.29 0.11 -0.39 0.00 0.01 -0.41 -0.11 7 1 0.00 -0.32 0.00 0.05 0.00 -0.07 0.00 -0.28 0.00 8 8 -0.02 0.05 0.02 0.06 -0.02 -0.03 -0.04 0.04 0.02 9 8 0.02 0.05 -0.02 0.06 0.02 -0.03 0.04 0.04 -0.02 10 6 0.02 0.03 -0.13 0.02 0.00 -0.03 -0.01 -0.09 0.08 11 6 -0.02 0.03 0.13 0.02 0.00 -0.03 0.01 -0.09 -0.08 12 6 0.03 -0.03 0.03 -0.07 -0.10 -0.07 0.01 0.26 0.02 13 6 0.09 0.01 0.02 -0.01 0.00 0.03 0.00 -0.06 0.03 14 6 -0.09 0.01 -0.02 -0.01 0.00 0.03 0.00 -0.06 -0.03 15 6 -0.03 -0.03 -0.03 -0.07 0.10 -0.07 -0.01 0.26 -0.02 16 1 -0.07 -0.12 -0.24 -0.13 -0.09 -0.12 0.01 -0.21 -0.03 17 1 0.07 -0.12 0.24 -0.13 0.09 -0.12 -0.01 -0.21 0.03 18 1 0.00 -0.05 0.04 -0.27 -0.09 -0.25 -0.04 0.22 0.03 19 1 -0.13 -0.01 -0.02 -0.08 -0.15 -0.05 -0.08 -0.16 -0.02 20 1 0.13 -0.01 0.02 -0.08 0.15 -0.05 0.08 -0.16 0.02 21 1 0.00 -0.05 -0.04 -0.27 0.09 -0.25 0.04 0.22 -0.03 22 1 -0.25 -0.04 0.22 -0.08 -0.22 -0.03 -0.12 -0.18 0.08 23 1 0.25 -0.04 -0.22 -0.08 0.22 -0.03 0.12 -0.18 -0.08 19 20 21 A A A Frequencies -- 954.6410 965.7211 966.1576 Red. masses -- 1.5858 2.2681 1.8380 Frc consts -- 0.8515 1.2463 1.0109 IR Inten -- 5.6426 1.0648 0.4517 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 -0.05 0.00 -0.02 0.00 -0.07 0.00 2 6 0.00 0.00 0.02 0.03 0.06 -0.03 -0.01 0.01 0.01 3 6 0.00 0.00 -0.02 0.03 -0.06 -0.03 0.01 0.01 -0.01 4 1 0.00 0.03 0.00 0.14 0.00 -0.04 0.00 0.07 0.00 5 1 -0.02 -0.06 0.05 0.05 0.11 -0.05 -0.09 0.01 0.00 6 1 0.02 -0.06 -0.05 0.05 -0.11 -0.05 0.09 0.01 0.00 7 1 0.00 -0.06 0.00 -0.09 0.00 0.21 0.00 -0.19 0.00 8 8 0.01 0.01 0.00 -0.01 0.03 0.02 0.01 0.03 -0.01 9 8 -0.01 0.01 0.00 -0.01 -0.03 0.02 -0.01 0.03 0.01 10 6 -0.12 0.00 -0.07 0.00 0.00 0.02 -0.09 0.01 0.08 11 6 0.12 0.00 0.07 0.00 0.00 0.02 0.09 0.01 -0.08 12 6 0.00 0.02 -0.01 -0.06 0.08 0.04 0.03 -0.04 0.02 13 6 -0.03 0.00 -0.07 0.11 0.14 -0.06 -0.04 0.00 0.12 14 6 0.03 0.00 0.07 0.11 -0.14 -0.06 0.03 0.00 -0.12 15 6 0.00 0.02 0.01 -0.06 -0.08 0.04 -0.03 -0.04 -0.02 16 1 0.57 -0.10 -0.07 -0.06 0.09 0.09 0.33 0.19 0.24 17 1 -0.57 -0.10 0.07 -0.06 -0.09 0.09 -0.33 0.19 -0.24 18 1 -0.02 0.01 0.01 -0.54 0.06 0.13 0.01 -0.03 0.00 19 1 0.26 -0.03 -0.02 0.07 0.18 -0.02 -0.41 0.11 0.08 20 1 -0.26 -0.03 0.02 0.08 -0.18 -0.02 0.41 0.11 -0.08 21 1 0.02 0.01 -0.01 -0.54 -0.06 0.13 -0.01 -0.03 0.00 22 1 0.16 -0.01 -0.17 0.08 -0.11 -0.04 -0.11 0.04 0.16 23 1 -0.16 -0.01 0.17 0.08 0.11 -0.04 0.11 0.04 -0.16 22 23 24 A A A Frequencies -- 988.4667 1000.9315 1034.7828 Red. masses -- 1.8993 1.7069 2.0030 Frc consts -- 1.0934 1.0076 1.2636 IR Inten -- 42.4481 14.2281 3.4247 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.18 0.00 -0.16 0.00 -0.10 -0.01 0.00 0.04 2 6 0.07 -0.01 0.03 0.05 0.05 -0.02 0.00 0.02 -0.04 3 6 -0.07 -0.01 -0.03 0.05 -0.05 -0.02 0.00 -0.02 -0.04 4 1 0.00 -0.22 0.00 0.53 0.00 -0.18 -0.11 0.00 0.05 5 1 0.35 0.05 0.01 0.04 0.02 -0.01 -0.14 0.40 -0.22 6 1 -0.35 0.05 -0.01 0.04 -0.02 -0.01 -0.14 -0.40 -0.22 7 1 0.00 0.61 0.00 -0.30 0.00 0.68 0.01 0.00 -0.06 8 8 -0.03 -0.08 0.02 0.01 0.01 0.04 -0.01 0.02 -0.01 9 8 0.03 -0.08 -0.02 0.01 -0.01 0.04 -0.01 -0.02 -0.01 10 6 -0.05 -0.01 -0.02 -0.01 0.00 0.00 -0.01 -0.02 0.15 11 6 0.05 -0.01 0.02 -0.01 0.00 0.00 -0.01 0.02 0.15 12 6 0.00 0.02 0.00 0.04 -0.01 -0.01 0.02 0.11 -0.07 13 6 0.04 0.00 0.05 -0.05 -0.04 0.02 0.00 -0.02 -0.01 14 6 -0.04 0.00 -0.05 -0.05 0.04 0.02 0.00 0.02 -0.01 15 6 0.00 0.02 0.00 0.04 0.01 -0.01 0.02 -0.11 -0.07 16 1 0.20 -0.06 -0.04 0.05 -0.03 -0.02 0.00 -0.13 0.07 17 1 -0.20 -0.06 0.04 0.05 0.03 -0.02 0.00 0.13 0.07 18 1 -0.04 0.02 -0.03 0.08 -0.01 -0.10 0.13 0.10 -0.29 19 1 -0.16 -0.02 0.01 -0.03 -0.04 0.01 0.16 -0.23 -0.08 20 1 0.16 -0.02 -0.01 -0.03 0.04 0.01 0.16 0.23 -0.08 21 1 0.04 0.02 0.03 0.08 0.01 -0.10 0.13 -0.10 -0.29 22 1 -0.17 -0.05 0.14 0.00 0.09 0.00 -0.01 -0.03 -0.03 23 1 0.17 -0.05 -0.14 0.00 -0.09 0.00 -0.01 0.03 -0.03 25 26 27 A A A Frequencies -- 1049.4496 1062.0092 1068.1386 Red. masses -- 2.2992 1.6621 1.2889 Frc consts -- 1.4919 1.1045 0.8664 IR Inten -- 2.4510 3.2710 4.1027 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 0.18 0.00 -0.04 0.00 0.00 0.06 0.00 2 6 0.03 0.09 -0.06 0.06 0.02 -0.04 0.05 -0.01 0.00 3 6 0.03 -0.09 -0.06 -0.06 0.02 0.04 -0.05 -0.01 0.00 4 1 -0.36 0.00 0.18 0.00 0.42 0.00 0.00 0.70 0.00 5 1 0.28 0.24 -0.12 -0.01 0.24 -0.12 0.25 0.04 -0.02 6 1 0.28 -0.24 -0.12 0.01 0.24 0.12 -0.25 0.04 0.02 7 1 0.00 0.00 -0.13 0.00 -0.17 0.00 0.00 -0.43 0.00 8 8 -0.01 0.10 -0.03 0.06 0.00 -0.01 0.03 -0.04 0.02 9 8 -0.01 -0.10 -0.03 -0.06 0.00 0.01 -0.03 -0.04 -0.02 10 6 0.00 0.00 -0.05 -0.01 0.00 0.01 0.01 -0.01 -0.01 11 6 0.00 0.00 -0.05 0.01 0.00 -0.01 -0.01 -0.01 0.01 12 6 0.06 -0.02 0.04 -0.09 0.01 0.00 0.04 0.01 -0.01 13 6 -0.03 -0.03 0.03 0.10 -0.02 0.00 -0.03 0.01 0.01 14 6 -0.03 0.03 0.03 -0.10 -0.02 0.00 0.03 0.01 -0.01 15 6 0.06 0.02 0.04 0.09 0.01 0.00 -0.04 0.01 0.01 16 1 0.04 0.09 0.02 0.05 -0.02 0.00 -0.02 -0.06 -0.05 17 1 0.04 -0.09 0.02 -0.05 -0.02 0.00 0.02 -0.06 0.05 18 1 -0.03 -0.02 -0.03 -0.46 0.00 -0.04 0.26 0.01 -0.06 19 1 -0.16 0.20 0.10 0.03 -0.18 -0.07 -0.03 0.09 0.03 20 1 -0.16 -0.20 0.10 -0.03 -0.18 0.07 0.03 0.09 -0.03 21 1 -0.03 0.02 -0.03 0.46 0.00 0.04 -0.26 0.01 0.06 22 1 0.15 0.30 -0.06 -0.16 -0.07 0.11 0.04 0.02 -0.02 23 1 0.15 -0.30 -0.06 0.16 -0.07 -0.11 -0.04 0.02 0.02 28 29 30 A A A Frequencies -- 1081.6369 1086.3603 1108.8135 Red. masses -- 2.9582 1.5213 1.5236 Frc consts -- 2.0391 1.0578 1.1037 IR Inten -- 13.7667 14.0489 40.7723 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.18 0.00 0.08 0.00 -0.08 -0.07 0.00 0.02 2 6 0.19 0.01 -0.10 -0.09 0.04 0.01 -0.05 -0.05 -0.01 3 6 -0.19 0.01 0.10 -0.09 -0.04 0.01 -0.05 0.05 -0.01 4 1 0.00 -0.19 0.00 0.15 0.00 -0.08 0.07 0.00 0.00 5 1 0.07 -0.25 0.05 -0.24 0.16 -0.06 0.04 0.38 -0.19 6 1 -0.07 -0.25 -0.05 -0.24 -0.16 -0.06 0.04 -0.38 -0.19 7 1 0.00 0.56 0.00 0.06 0.00 -0.06 -0.07 0.00 0.12 8 8 0.09 0.06 -0.08 0.02 -0.06 0.01 0.06 -0.01 -0.01 9 8 -0.09 0.06 0.08 0.01 0.06 0.01 0.06 0.01 -0.01 10 6 0.01 -0.01 -0.01 0.00 -0.01 0.00 0.02 0.01 -0.03 11 6 -0.01 -0.01 0.01 0.00 0.01 0.00 0.02 -0.01 -0.03 12 6 0.03 0.01 -0.02 0.02 0.02 0.02 -0.07 -0.01 0.03 13 6 0.00 0.02 0.01 0.02 -0.02 0.02 0.05 -0.04 -0.02 14 6 0.00 0.02 -0.01 0.02 0.02 0.02 0.05 0.04 -0.02 15 6 -0.03 0.01 0.02 0.02 -0.02 0.02 -0.07 0.01 0.03 16 1 -0.02 -0.12 -0.09 -0.01 0.12 0.09 -0.08 0.22 0.13 17 1 0.02 -0.12 0.09 -0.01 -0.12 0.09 -0.08 -0.22 0.13 18 1 0.29 0.01 -0.23 -0.01 0.02 -0.19 0.30 -0.02 0.30 19 1 -0.04 0.08 0.03 -0.20 0.29 0.11 0.00 0.02 0.00 20 1 0.04 0.08 -0.03 -0.20 -0.29 0.11 0.00 -0.02 0.00 21 1 -0.29 0.01 0.23 -0.01 -0.02 -0.19 0.30 0.02 0.30 22 1 -0.03 0.01 0.02 0.24 0.32 -0.11 -0.08 -0.14 0.04 23 1 0.03 0.01 -0.02 0.24 -0.32 -0.11 -0.08 0.14 0.04 31 32 33 A A A Frequencies -- 1115.2415 1115.6281 1144.4633 Red. masses -- 1.3572 1.3123 1.1296 Frc consts -- 0.9946 0.9624 0.8717 IR Inten -- 0.6800 0.9176 0.3509 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 2 6 -0.01 0.04 0.00 -0.04 0.01 -0.01 0.04 0.00 -0.01 3 6 -0.01 -0.04 0.00 0.04 0.01 0.01 -0.04 0.00 0.01 4 1 -0.02 0.00 0.01 0.00 -0.06 0.00 0.00 0.10 0.00 5 1 0.16 -0.25 0.13 -0.03 0.09 -0.04 0.04 -0.19 0.07 6 1 0.16 0.25 0.13 0.03 0.09 0.04 -0.04 -0.19 -0.07 7 1 0.01 0.00 -0.02 0.00 -0.06 0.00 0.00 0.05 0.00 8 8 0.00 0.01 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 9 8 0.00 -0.01 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 10 6 0.00 -0.01 -0.01 0.00 -0.02 -0.03 0.00 0.02 0.01 11 6 0.00 0.01 -0.01 0.00 -0.02 0.03 0.00 0.02 -0.01 12 6 -0.05 0.03 0.04 0.01 0.01 -0.05 -0.01 -0.01 0.03 13 6 0.04 -0.08 -0.03 0.01 0.01 0.09 0.03 0.00 0.03 14 6 0.04 0.08 -0.03 -0.01 0.01 -0.09 -0.03 0.00 -0.03 15 6 -0.05 -0.03 0.04 -0.01 0.01 0.05 0.01 -0.01 -0.03 16 1 -0.05 0.35 0.26 0.02 -0.16 -0.12 -0.01 0.17 0.12 17 1 -0.05 -0.35 0.26 -0.02 -0.17 0.12 0.01 0.17 -0.12 18 1 0.00 0.03 -0.39 0.04 0.02 -0.38 0.11 -0.02 0.42 19 1 0.09 -0.10 -0.04 0.00 -0.32 -0.07 0.12 -0.32 -0.08 20 1 0.08 0.11 -0.04 0.01 -0.32 0.06 -0.12 -0.32 0.08 21 1 0.00 -0.03 -0.40 -0.04 0.02 0.37 -0.11 -0.02 -0.42 22 1 -0.07 -0.07 0.03 0.12 0.41 0.01 0.10 0.27 -0.04 23 1 -0.07 0.06 0.03 -0.12 0.41 -0.01 -0.10 0.27 0.04 34 35 36 A A A Frequencies -- 1145.1860 1156.0287 1183.9493 Red. masses -- 4.0336 1.7049 1.4826 Frc consts -- 3.1167 1.3424 1.2244 IR Inten -- 155.5913 6.4251 2.3119 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.00 -0.12 0.01 0.00 -0.01 0.01 0.00 0.00 2 6 0.18 0.08 -0.05 -0.08 0.06 -0.01 0.02 0.02 -0.01 3 6 0.18 -0.08 -0.05 -0.08 -0.06 -0.01 0.02 -0.02 -0.01 4 1 -0.13 0.00 -0.03 0.06 0.00 -0.02 -0.03 0.00 0.00 5 1 -0.14 0.36 -0.16 -0.09 0.03 0.01 -0.08 0.03 -0.02 6 1 -0.14 -0.36 -0.16 -0.09 -0.03 0.01 -0.08 -0.03 -0.02 7 1 0.13 0.00 -0.13 0.02 0.00 -0.05 0.01 0.00 0.00 8 8 -0.18 -0.03 0.09 0.02 -0.01 -0.01 -0.02 0.00 0.00 9 8 -0.18 0.03 0.09 0.02 0.01 -0.01 -0.02 0.00 0.00 10 6 0.01 0.02 -0.04 -0.02 0.02 -0.01 0.00 0.00 0.00 11 6 0.01 -0.02 -0.04 -0.02 -0.02 -0.01 0.00 0.00 0.00 12 6 -0.03 -0.04 0.02 0.12 -0.02 0.00 0.05 -0.03 -0.01 13 6 0.00 -0.09 -0.01 -0.06 0.04 0.00 -0.04 0.13 0.01 14 6 0.00 0.09 -0.01 -0.06 -0.04 0.00 -0.04 -0.13 0.01 15 6 -0.03 0.04 0.02 0.12 0.02 0.00 0.05 0.03 -0.01 16 1 -0.03 0.23 0.12 0.08 0.31 0.22 0.01 0.20 0.15 17 1 -0.03 -0.23 0.12 0.08 -0.31 0.22 0.01 -0.20 0.15 18 1 0.01 -0.05 0.30 -0.19 -0.04 0.24 0.30 0.00 -0.24 19 1 0.03 -0.11 -0.02 0.27 -0.35 -0.10 -0.15 0.26 0.06 20 1 0.03 0.11 -0.02 0.27 0.35 -0.10 -0.15 -0.26 0.06 21 1 0.01 0.05 0.29 -0.19 0.04 0.24 0.30 0.00 -0.24 22 1 -0.07 -0.02 0.03 -0.04 0.02 0.03 -0.21 -0.34 0.11 23 1 -0.08 0.03 0.03 -0.04 -0.02 0.03 -0.21 0.34 0.11 37 38 39 A A A Frequencies -- 1194.8305 1214.0937 1216.4258 Red. masses -- 1.8919 1.6005 1.6114 Frc consts -- 1.5913 1.3900 1.4049 IR Inten -- 0.7726 9.6916 0.6462 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.00 0.06 0.00 -0.05 0.00 -0.01 0.00 2 6 0.02 -0.03 0.02 -0.08 0.05 -0.04 0.06 -0.10 0.08 3 6 -0.02 -0.03 -0.02 -0.08 -0.05 -0.04 -0.06 -0.10 -0.08 4 1 0.00 -0.14 0.00 0.05 0.00 -0.03 0.00 -0.27 0.00 5 1 0.32 0.17 -0.06 0.57 0.08 -0.02 -0.11 0.51 -0.21 6 1 -0.32 0.17 0.06 0.57 -0.08 -0.02 0.11 0.51 0.21 7 1 0.00 0.00 0.00 0.04 0.00 -0.05 0.00 -0.10 0.00 8 8 0.01 0.03 -0.03 -0.03 -0.05 0.04 0.01 0.03 -0.01 9 8 -0.01 0.03 0.03 -0.03 0.05 0.04 -0.01 0.03 0.01 10 6 0.03 0.01 -0.01 0.00 -0.01 -0.01 -0.01 0.01 0.04 11 6 -0.03 0.01 0.01 0.00 0.01 -0.01 0.01 0.01 -0.04 12 6 0.16 0.01 -0.01 0.02 0.03 0.06 -0.02 0.03 0.05 13 6 -0.08 0.00 0.03 0.00 0.02 -0.01 0.01 0.01 -0.01 14 6 0.08 0.00 -0.03 0.00 -0.02 -0.01 -0.01 0.01 0.01 15 6 -0.16 0.01 0.01 0.02 -0.03 0.06 0.02 0.03 -0.05 16 1 -0.04 0.00 -0.01 0.04 -0.24 -0.18 0.00 -0.06 -0.03 17 1 0.04 0.00 0.01 0.04 0.24 -0.18 0.00 -0.06 0.03 18 1 -0.50 -0.01 0.18 0.16 0.03 -0.04 0.31 0.02 0.09 19 1 0.08 -0.11 -0.01 0.09 -0.03 -0.01 0.06 -0.06 -0.02 20 1 -0.08 -0.11 0.01 0.09 0.03 -0.01 -0.06 -0.06 0.02 21 1 0.50 -0.01 -0.18 0.16 -0.03 -0.04 -0.31 0.02 -0.09 22 1 0.08 0.02 -0.05 -0.05 -0.10 0.01 0.01 0.03 -0.02 23 1 -0.08 0.02 0.05 -0.05 0.10 0.01 -0.01 0.03 0.02 40 41 42 A A A Frequencies -- 1232.2542 1234.4050 1266.0990 Red. masses -- 1.6119 1.8919 1.4273 Frc consts -- 1.4421 1.6985 1.3480 IR Inten -- 3.6495 3.3088 0.0078 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.00 0.00 0.03 0.00 0.01 0.00 2 6 -0.08 -0.01 -0.05 -0.02 0.16 -0.01 0.00 0.01 0.02 3 6 0.08 0.00 0.05 -0.02 -0.16 -0.01 0.00 0.01 -0.02 4 1 0.00 -0.36 0.00 0.07 0.00 0.00 0.00 -0.20 0.00 5 1 0.51 0.05 -0.03 -0.42 -0.17 0.10 0.26 -0.04 0.04 6 1 -0.51 0.05 0.03 -0.42 0.17 0.10 -0.26 -0.04 -0.04 7 1 0.00 -0.31 0.00 0.04 0.00 -0.13 0.00 -0.18 0.00 8 8 0.04 0.03 -0.05 0.02 0.03 -0.03 0.02 0.01 -0.02 9 8 -0.04 0.03 0.05 0.02 -0.03 -0.03 -0.02 0.01 0.02 10 6 -0.01 0.00 -0.03 0.00 0.00 -0.01 0.00 -0.05 -0.02 11 6 0.01 0.00 0.03 0.00 0.00 -0.01 0.00 -0.05 0.02 12 6 -0.07 0.00 -0.07 -0.01 0.05 0.06 0.00 0.01 0.12 13 6 0.03 0.00 0.00 0.02 -0.05 -0.02 0.02 0.01 -0.03 14 6 -0.03 0.00 0.00 0.02 0.05 -0.02 -0.02 0.01 0.03 15 6 0.07 0.00 0.07 -0.01 -0.05 0.06 0.00 0.01 -0.12 16 1 0.02 -0.03 -0.04 0.02 -0.22 -0.17 -0.03 0.34 0.27 17 1 -0.02 -0.03 0.04 0.02 0.22 -0.17 0.03 0.34 -0.27 18 1 0.16 -0.01 0.23 0.21 0.03 0.21 0.00 0.03 -0.39 19 1 -0.12 0.04 0.00 -0.03 0.06 0.01 0.01 -0.08 -0.05 20 1 0.12 0.04 0.00 -0.03 -0.06 0.01 -0.01 -0.08 0.05 21 1 -0.16 -0.01 -0.23 0.21 -0.03 0.21 0.01 0.03 0.39 22 1 -0.04 -0.05 0.01 -0.15 -0.18 0.10 0.08 -0.01 -0.13 23 1 0.04 -0.05 -0.01 -0.15 0.18 0.10 -0.08 -0.01 0.13 43 44 45 A A A Frequencies -- 1269.8249 1284.5289 1291.2002 Red. masses -- 1.6489 1.1244 1.1253 Frc consts -- 1.5665 1.0931 1.1053 IR Inten -- 9.3621 18.9647 4.4715 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 -0.02 0.00 -0.06 0.00 0.05 2 6 -0.02 -0.07 -0.02 -0.01 -0.01 0.01 0.02 -0.01 0.00 3 6 -0.02 0.07 -0.02 0.01 -0.01 -0.01 0.02 0.01 0.00 4 1 -0.02 0.00 0.00 0.00 0.13 0.00 0.69 0.00 -0.10 5 1 -0.10 0.14 -0.10 0.01 0.01 0.00 0.06 0.00 0.00 6 1 -0.10 -0.14 -0.10 -0.01 0.01 0.00 0.06 0.00 0.00 7 1 -0.02 0.00 0.04 0.00 0.14 0.00 0.12 0.00 -0.64 8 8 0.00 -0.01 0.00 -0.01 0.00 0.01 -0.01 -0.01 0.01 9 8 0.00 0.01 0.00 0.01 0.00 -0.01 -0.01 0.01 0.01 10 6 -0.01 0.00 -0.02 0.00 0.02 0.02 0.00 0.00 0.01 11 6 -0.01 0.00 -0.02 0.00 0.02 -0.02 0.00 0.00 0.01 12 6 0.10 0.01 0.07 0.02 -0.01 0.00 0.00 0.00 -0.02 13 6 0.00 -0.09 -0.02 0.04 0.03 -0.02 -0.01 -0.02 0.01 14 6 0.00 0.09 -0.02 -0.04 0.03 0.02 -0.01 0.02 0.01 15 6 0.10 -0.01 0.07 -0.02 -0.01 0.00 0.00 0.00 -0.02 16 1 0.05 -0.09 -0.08 0.00 -0.11 -0.07 -0.01 0.03 0.03 17 1 0.05 0.09 -0.08 0.00 -0.11 0.07 -0.01 -0.03 0.03 18 1 -0.43 0.01 -0.14 -0.01 -0.01 0.02 -0.02 0.00 0.03 19 1 -0.09 0.17 0.06 -0.42 -0.16 -0.14 0.07 0.10 0.05 20 1 -0.09 -0.17 0.06 0.42 -0.16 0.14 0.07 -0.10 0.05 21 1 -0.43 -0.01 -0.14 0.01 -0.01 -0.02 -0.02 0.00 0.03 22 1 -0.25 -0.30 0.13 0.18 -0.17 -0.42 0.03 -0.08 -0.10 23 1 -0.25 0.30 0.13 -0.18 -0.17 0.42 0.03 0.08 -0.10 46 47 48 A A A Frequencies -- 1293.6739 1293.9001 1296.5412 Red. masses -- 1.6237 1.1314 1.5973 Frc consts -- 1.6011 1.1160 1.5820 IR Inten -- 6.7993 22.0786 0.0735 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.02 0.00 -0.02 0.00 0.10 0.00 2 6 -0.05 -0.04 0.01 -0.01 0.01 0.01 0.06 0.02 -0.02 3 6 0.05 -0.04 -0.01 -0.01 -0.01 0.01 -0.06 0.02 0.02 4 1 0.00 0.45 0.00 -0.21 0.00 0.03 0.00 -0.38 0.00 5 1 0.05 0.15 -0.07 0.02 -0.05 0.03 -0.29 -0.05 0.01 6 1 -0.05 0.15 0.07 0.02 0.05 0.03 0.29 -0.05 -0.01 7 1 0.00 0.49 0.00 -0.03 0.00 0.19 0.00 -0.42 0.00 8 8 -0.04 0.02 0.01 0.01 0.00 0.00 0.03 -0.02 0.00 9 8 0.04 0.02 -0.01 0.01 0.00 0.00 -0.03 -0.02 0.00 10 6 0.00 -0.05 -0.08 0.00 0.00 0.01 0.01 -0.02 -0.06 11 6 0.00 -0.05 0.08 0.00 0.00 0.01 -0.01 -0.02 0.06 12 6 -0.02 0.02 -0.05 0.00 0.01 -0.03 0.01 0.00 -0.07 13 6 -0.04 0.04 0.02 -0.04 -0.04 0.02 -0.04 0.06 0.03 14 6 0.04 0.04 -0.02 -0.04 0.04 0.02 0.04 0.06 -0.03 15 6 0.02 0.02 0.05 0.00 -0.01 -0.03 -0.01 0.00 0.07 16 1 -0.01 0.27 0.17 -0.01 0.03 0.03 -0.01 0.12 0.07 17 1 0.01 0.27 -0.17 -0.01 -0.03 0.03 0.01 0.12 -0.07 18 1 0.14 0.02 0.00 0.00 0.00 0.08 0.03 -0.01 0.04 19 1 0.06 -0.16 -0.05 0.33 0.28 0.17 -0.05 -0.27 -0.11 20 1 -0.06 -0.16 0.05 0.33 -0.28 0.17 0.05 -0.27 0.11 21 1 -0.14 0.02 0.00 0.00 0.00 0.08 -0.03 -0.01 -0.04 22 1 -0.13 -0.21 0.06 0.12 -0.25 -0.38 -0.12 -0.32 -0.05 23 1 0.13 -0.21 -0.06 0.12 0.25 -0.38 0.12 -0.32 0.05 49 50 51 A A A Frequencies -- 1312.1452 1332.5422 1746.0983 Red. masses -- 1.7608 1.7890 8.3662 Frc consts -- 1.7862 1.8716 15.0284 IR Inten -- 19.7938 16.7148 0.0082 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 0.03 -0.04 -0.01 -0.04 0.02 0.00 0.00 0.01 0.00 3 6 0.03 0.04 -0.01 0.04 0.02 0.00 0.00 -0.01 0.00 4 1 0.07 0.00 -0.01 0.00 0.04 0.00 0.01 0.00 0.00 5 1 -0.27 0.12 -0.08 0.18 -0.08 0.04 0.01 -0.01 0.01 6 1 -0.27 -0.12 -0.08 -0.18 -0.08 -0.04 0.01 0.01 0.01 7 1 0.00 0.00 -0.06 0.00 0.03 0.00 0.00 0.00 0.00 8 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.01 0.00 -0.06 -0.01 0.05 0.10 0.00 0.57 0.05 11 6 0.01 0.00 -0.06 0.01 0.05 -0.10 0.00 -0.57 0.05 12 6 -0.03 -0.05 0.14 -0.02 -0.06 0.08 0.00 0.04 0.00 13 6 -0.03 0.06 -0.01 -0.07 0.07 0.02 0.00 -0.01 0.00 14 6 -0.03 -0.06 -0.01 0.07 0.07 -0.02 0.00 0.01 0.00 15 6 -0.03 0.05 0.14 0.02 -0.06 -0.08 0.00 -0.04 0.00 16 1 0.00 -0.11 -0.13 0.02 -0.26 -0.15 0.02 0.15 -0.29 17 1 0.00 0.11 -0.13 -0.02 -0.26 0.15 0.02 -0.15 -0.29 18 1 0.08 -0.02 -0.31 0.08 -0.03 -0.11 0.02 -0.01 -0.24 19 1 0.39 -0.16 -0.03 0.27 -0.33 -0.09 -0.01 0.01 0.00 20 1 0.39 0.16 -0.03 -0.27 -0.33 0.09 -0.01 -0.01 0.00 21 1 0.08 0.02 -0.31 -0.08 -0.03 0.11 0.02 0.01 -0.24 22 1 0.13 0.04 -0.18 -0.18 -0.28 0.10 0.00 -0.01 0.00 23 1 0.13 -0.04 -0.18 0.18 -0.28 -0.10 0.00 0.01 0.00 52 53 54 A A A Frequencies -- 2658.2661 2666.5771 2688.6240 Red. masses -- 1.0897 1.0812 1.0921 Frc consts -- 4.5368 4.5298 4.6513 IR Inten -- 22.6154 0.1320 66.7659 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.07 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 1 0.13 0.00 0.86 0.00 0.00 0.00 0.00 0.00 0.01 5 1 0.00 -0.01 -0.01 0.00 -0.01 -0.02 0.00 0.03 0.06 6 1 0.00 0.01 -0.01 0.00 -0.01 0.02 0.00 -0.03 0.06 7 1 0.48 0.00 0.08 0.00 0.00 0.00 -0.01 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.02 0.00 0.05 0.03 0.00 0.06 14 6 0.00 0.00 0.00 -0.02 0.00 -0.05 0.03 0.00 0.06 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 0.00 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 0.01 0.00 19 1 0.00 0.00 0.00 0.07 0.19 -0.46 0.07 0.19 -0.46 20 1 0.00 0.00 0.00 -0.07 0.19 0.46 0.07 -0.19 -0.46 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 22 1 0.00 0.00 0.00 0.40 -0.18 0.24 -0.39 0.18 -0.23 23 1 0.00 0.00 0.00 -0.40 -0.18 -0.24 -0.39 -0.18 -0.23 55 56 57 A A A Frequencies -- 2695.5871 2701.3387 2703.6963 Red. masses -- 1.0673 1.0514 1.0595 Frc consts -- 4.5693 4.5203 4.5630 IR Inten -- 17.4258 53.7974 57.0225 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 0.00 0.01 -0.03 0.00 0.01 2 6 0.00 -0.03 -0.04 0.00 0.01 0.03 0.00 -0.01 -0.04 3 6 0.00 -0.03 0.04 0.00 -0.01 0.03 0.00 0.01 -0.04 4 1 0.00 0.00 0.00 -0.08 0.00 -0.40 -0.06 0.00 -0.29 5 1 -0.03 0.28 0.64 0.02 -0.17 -0.39 -0.02 0.22 0.50 6 1 0.03 0.28 -0.64 0.02 0.17 -0.39 -0.02 -0.22 0.50 7 1 0.00 0.00 0.00 0.66 0.00 0.16 0.52 0.00 0.13 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 0.09 0.00 19 1 0.00 0.01 -0.01 0.01 0.01 -0.03 -0.01 -0.01 0.02 20 1 0.00 0.01 0.01 0.01 -0.01 -0.03 -0.01 0.01 0.02 21 1 0.00 -0.04 0.00 0.00 0.04 0.00 0.00 -0.09 0.00 22 1 0.02 -0.01 0.01 -0.03 0.01 -0.02 0.03 -0.01 0.02 23 1 -0.02 -0.01 -0.01 -0.03 -0.01 -0.02 0.03 0.01 0.02 58 59 60 A A A Frequencies -- 2717.5249 2718.9741 2748.0438 Red. masses -- 1.0675 1.0683 1.0519 Frc consts -- 4.6448 4.6531 4.6805 IR Inten -- 97.7720 1.2023 27.2816 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 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 5 1 0.00 -0.02 -0.04 0.00 -0.04 -0.08 0.00 0.00 -0.01 6 1 0.00 -0.02 0.04 0.00 0.04 -0.08 0.00 0.00 0.01 7 1 0.00 0.00 0.00 -0.03 0.00 -0.01 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 11 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 12 6 0.00 0.05 0.00 0.00 -0.05 0.00 0.01 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.03 -0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.03 0.01 15 6 0.00 0.05 0.00 0.00 0.05 0.00 -0.01 0.00 0.00 16 1 0.00 0.02 -0.03 0.00 0.04 -0.05 0.00 0.00 0.00 17 1 0.00 0.02 0.03 0.00 -0.04 -0.05 0.00 0.00 0.00 18 1 0.01 -0.70 -0.03 -0.01 0.69 0.03 0.00 -0.04 0.00 19 1 0.00 0.01 -0.03 0.00 -0.02 0.04 -0.05 -0.17 0.46 20 1 0.00 0.01 0.03 0.00 0.02 0.04 0.05 -0.17 -0.46 21 1 -0.01 -0.70 0.03 -0.01 -0.69 0.03 0.00 -0.04 0.00 22 1 -0.02 0.01 -0.01 -0.03 0.02 -0.02 0.39 -0.17 0.27 23 1 0.02 0.01 0.01 -0.03 -0.02 -0.02 -0.39 -0.17 -0.27 61 62 63 A A A Frequencies -- 2748.6905 2765.9676 2778.5858 Red. masses -- 1.0451 1.0715 1.0846 Frc consts -- 4.6522 4.8299 4.9337 IR Inten -- 56.0464 93.7689 73.7409 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 0.00 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.01 6 1 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.01 7 1 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 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 0.04 -0.04 0.00 -0.04 0.05 11 6 0.00 0.00 0.00 0.00 0.04 0.04 0.00 0.04 0.05 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 6 0.03 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.03 -0.02 -0.01 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 -0.01 0.00 16 1 0.00 -0.02 0.03 -0.05 -0.42 0.56 0.05 0.42 -0.56 17 1 0.00 0.02 0.03 0.05 -0.42 -0.56 0.05 -0.42 -0.56 18 1 0.00 -0.06 0.00 0.00 -0.04 0.00 0.00 -0.07 0.00 19 1 -0.04 -0.17 0.46 0.00 0.00 0.00 0.00 -0.01 0.02 20 1 -0.04 0.17 0.46 0.00 0.00 0.00 0.00 0.01 0.02 21 1 0.00 0.06 0.00 0.00 -0.04 0.00 0.00 0.07 0.00 22 1 -0.39 0.17 -0.27 0.00 0.00 0.00 -0.02 0.01 -0.01 23 1 -0.39 -0.17 -0.27 0.00 0.00 0.00 -0.02 -0.01 -0.01 ------------------- - 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 1 and mass 1.00783 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 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 890.450201544.502871700.77401 X 0.99970 0.00000 -0.02436 Y 0.00000 1.00000 0.00001 Z 0.02436 -0.00001 0.99970 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09727 0.05608 0.05093 Rotational constants (GHZ): 2.02677 1.16849 1.06113 Zero-point vibrational energy 485009.6 (Joules/Mol) 115.92008 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 146.99 267.24 322.63 344.30 457.00 (Kelvin) 507.10 540.81 657.85 759.33 847.67 894.35 992.61 1084.67 1132.41 1201.09 1285.41 1312.54 1330.49 1373.51 1389.46 1390.08 1422.18 1440.12 1488.82 1509.92 1527.99 1536.81 1556.23 1563.03 1595.33 1604.58 1605.14 1646.63 1647.67 1663.27 1703.44 1719.09 1746.81 1750.16 1772.94 1776.03 1821.63 1826.99 1848.15 1857.75 1861.31 1861.63 1865.43 1887.88 1917.23 2512.24 3824.65 3836.60 3868.33 3878.34 3886.62 3890.01 3909.91 3911.99 3953.82 3954.75 3979.61 3997.76 Zero-point correction= 0.184730 (Hartree/Particle) Thermal correction to Energy= 0.192997 Thermal correction to Enthalpy= 0.193941 Thermal correction to Gibbs Free Energy= 0.151868 Sum of electronic and zero-point Energies= 0.070674 Sum of electronic and thermal Energies= 0.078941 Sum of electronic and thermal Enthalpies= 0.079885 Sum of electronic and thermal Free Energies= 0.037812 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 121.107 34.985 88.549 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.238 Vibrational 119.330 29.024 18.343 Vibration 1 0.604 1.947 3.413 Vibration 2 0.632 1.859 2.270 Vibration 3 0.649 1.804 1.925 Vibration 4 0.657 1.780 1.808 Vibration 5 0.704 1.640 1.322 Vibration 6 0.729 1.570 1.155 Vibration 7 0.747 1.522 1.056 Vibration 8 0.815 1.345 0.774 Vibration 9 0.883 1.189 0.592 Vibration 10 0.946 1.055 0.469 Q Log10(Q) Ln(Q) Total Bot 0.139807D-69 -69.854471 -160.845864 Total V=0 0.130447D+16 15.115434 34.804572 Vib (Bot) 0.346402D-83 -83.460419 -192.174718 Vib (Bot) 1 0.200795D+01 0.302754 0.697116 Vib (Bot) 2 0.107919D+01 0.033097 0.076209 Vib (Bot) 3 0.880517D+00 -0.055262 -0.127246 Vib (Bot) 4 0.819649D+00 -0.086372 -0.198879 Vib (Bot) 5 0.592668D+00 -0.227189 -0.523121 Vib (Bot) 6 0.522640D+00 -0.281797 -0.648862 Vib (Bot) 7 0.482401D+00 -0.316592 -0.728979 Vib (Bot) 8 0.372850D+00 -0.428466 -0.986579 Vib (Bot) 9 0.303663D+00 -0.517608 -1.191835 Vib (Bot) 10 0.256266D+00 -0.591309 -1.361538 Vib (V=0) 0.323210D+02 1.509485 3.475718 Vib (V=0) 1 0.256927D+01 0.409810 0.943622 Vib (V=0) 2 0.168939D+01 0.227730 0.524367 Vib (V=0) 3 0.151258D+01 0.179717 0.413814 Vib (V=0) 4 0.146012D+01 0.164388 0.378517 Vib (V=0) 5 0.127541D+01 0.105649 0.243265 Vib (V=0) 6 0.122329D+01 0.087531 0.201547 Vib (V=0) 7 0.119477D+01 0.077286 0.177957 Vib (V=0) 8 0.112371D+01 0.050655 0.116638 Vib (V=0) 9 0.108499D+01 0.035425 0.081569 Vib (V=0) 10 0.106185D+01 0.026062 0.060010 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.547481D+06 5.738369 13.213083 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000051516 0.000002297 0.000036998 2 6 0.000032855 0.000007697 -0.000037060 3 6 0.000032209 -0.000007590 -0.000036384 4 1 0.000055685 0.000000246 -0.000372912 5 1 -0.000004209 -0.000003863 -0.000000565 6 1 -0.000003988 0.000003684 -0.000000690 7 1 -0.000385194 0.000000275 0.000095725 8 8 0.000126600 0.000215097 0.000145688 9 8 0.000127356 -0.000216973 0.000143303 10 6 0.000016616 0.000007457 -0.000003347 11 6 0.000016260 -0.000008538 -0.000003724 12 6 0.000013989 -0.000001879 -0.000009855 13 6 -0.000000860 -0.000000865 0.000022004 14 6 -0.000000476 0.000001960 0.000022495 15 6 0.000014502 0.000000948 -0.000009295 16 1 0.000001902 -0.000000741 -0.000002432 17 1 0.000001761 0.000000604 -0.000002490 18 1 0.000000553 0.000000805 -0.000000636 19 1 -0.000000934 0.000000876 0.000004978 20 1 -0.000001011 -0.000000779 0.000005329 21 1 0.000000728 -0.000000588 -0.000000454 22 1 0.000003600 -0.000000789 0.000001790 23 1 0.000003571 0.000000660 0.000001535 ------------------------------------------------------------------- Cartesian Forces: Max 0.000385194 RMS 0.000083273 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 --- 0.00174 0.00335 0.00419 0.00959 0.01088 Eigenvalues --- 0.01289 0.01922 0.03613 0.03620 0.03900 Eigenvalues --- 0.04299 0.04300 0.04444 0.04698 0.04890 Eigenvalues --- 0.04892 0.04929 0.05149 0.05606 0.05728 Eigenvalues --- 0.05850 0.06421 0.06467 0.08392 0.08537 Eigenvalues --- 0.09505 0.11333 0.11473 0.12136 0.12707 Eigenvalues --- 0.13892 0.14627 0.14953 0.17982 0.18223 Eigenvalues --- 0.19771 0.21668 0.23907 0.28177 0.35203 Eigenvalues --- 0.37258 0.37457 0.40475 0.49320 0.49482 Eigenvalues --- 0.52609 0.55447 0.57694 0.58153 0.59252 Eigenvalues --- 0.62409 0.62879 0.63808 0.64356 0.65073 Eigenvalues --- 0.65237 0.65599 0.67873 0.68786 0.71504 Eigenvalues --- 0.74693 0.75253 1.44897 Angle between quadratic step and forces= 77.35 degrees. Linear search not attempted -- first point. 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SUCH BUGS AND GOBLINS IN MY LIFE! -- HAMLET, ACT 5, SCENE 2 Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 22 14:46:36 2016.