Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 17388. 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 05-Dec-2013 ****************************************** %chk=\\ic.ac.uk\homes\as11511\Desktop\Diels Alder part\endofrequency.chk Default route: MaxDisk=10GB ---------------------------- # freq am1 geom=connectivity ---------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,140=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 -0.99415 0.67203 1.4575 C -1.074 1.2896 0.08995 C -1.07374 -1.28978 0.09021 C -0.99379 -0.6719 1.4576 H -0.94794 1.31552 2.34058 H -0.9476 -1.31515 2.34087 C 0.10289 0.77426 -0.75147 H 0.02686 1.18179 -1.79331 C 0.10306 -0.77443 -0.75134 H 0.02689 -1.18216 -1.7931 H -1.0645 -2.40719 0.12909 H -1.06505 2.40701 0.12856 C -2.35395 -0.76344 -0.5778 H -2.41631 -1.15384 -1.62491 H -3.2418 -1.15156 -0.0176 C -2.35416 0.76297 -0.57772 H -2.41714 1.15356 -1.62472 H -3.24181 1.15073 -0.01696 C 1.4537 1.14271 -0.18282 C 1.45391 -1.14255 -0.18267 O 2.00146 2.20962 0.03989 O 2.00212 -2.20925 0.03994 O 2.20514 0.0002 0.10801 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 -0.994147 0.672026 1.457504 2 6 0 -1.073999 1.289597 0.089951 3 6 0 -1.073742 -1.289781 0.090214 4 6 0 -0.993794 -0.671899 1.457597 5 1 0 -0.947941 1.315523 2.340584 6 1 0 -0.947598 -1.315154 2.340868 7 6 0 0.102890 0.774258 -0.751466 8 1 0 0.026856 1.181787 -1.793308 9 6 0 0.103063 -0.774431 -0.751340 10 1 0 0.026892 -1.182158 -1.793100 11 1 0 -1.064503 -2.407190 0.129088 12 1 0 -1.065045 2.407013 0.128556 13 6 0 -2.353948 -0.763443 -0.577795 14 1 0 -2.416312 -1.153844 -1.624912 15 1 0 -3.241803 -1.151562 -0.017601 16 6 0 -2.354159 0.762972 -0.577719 17 1 0 -2.417143 1.153561 -1.624718 18 1 0 -3.241813 1.150733 -0.016958 19 6 0 1.453701 1.142711 -0.182818 20 6 0 1.453908 -1.142547 -0.182665 21 8 0 2.001463 2.209616 0.039892 22 8 0 2.002120 -2.209248 0.039942 23 8 0 2.205138 0.000197 0.108007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502655 0.000000 3 C 2.392594 2.579378 0.000000 4 C 1.343925 2.392562 1.502633 0.000000 5 H 1.093642 2.254310 3.444938 2.175228 0.000000 6 H 2.175174 3.444899 2.254329 1.093654 2.630677 7 C 2.468500 1.535781 2.520545 2.859029 3.310285 8 H 3.445299 2.184072 3.296607 3.878951 4.249374 9 C 2.859213 2.520606 1.535796 2.468402 3.877178 10 H 3.879039 3.296576 2.183999 3.445170 4.927073 11 H 3.354282 3.697006 1.118123 2.186589 4.331616 12 H 2.186620 1.118119 3.697003 3.354270 2.469440 13 C 2.837617 2.509806 1.536943 2.449739 3.849142 14 H 3.854561 3.273066 2.182345 3.428949 4.896840 15 H 3.248594 3.266527 2.175136 2.731269 4.112098 16 C 2.449497 1.536856 2.509860 2.837597 3.286222 17 H 3.428832 2.182345 3.273475 3.854723 4.231832 18 H 2.730421 2.174886 3.266210 3.248059 3.293480 19 C 2.983984 2.546615 3.518456 3.460347 3.487880 20 C 3.460607 3.518516 2.546597 2.983825 4.263540 21 O 3.653421 3.210515 4.658884 4.391421 3.845981 22 O 4.391906 4.659069 3.210744 3.653586 5.140022 23 O 3.536654 3.523580 3.523551 3.536421 4.081224 6 7 8 9 10 6 H 0.000000 7 C 3.877073 0.000000 8 H 4.927036 1.121292 0.000000 9 C 3.310290 1.548689 2.217723 0.000000 10 H 4.249354 2.217733 2.363945 1.121297 0.000000 11 H 2.469449 3.501399 4.215143 2.191864 2.527183 12 H 4.331587 2.191894 2.527249 3.501468 4.215120 13 C 3.286457 2.903573 3.305997 2.463157 2.705677 14 H 4.232086 3.290420 3.384169 2.693387 2.449150 15 H 3.294316 3.928653 4.391103 3.445102 3.719906 16 C 3.849048 2.463210 2.705974 2.903738 3.306068 17 H 4.896937 2.693883 2.449969 3.291106 3.384855 18 H 4.111370 3.445036 3.720293 3.928584 4.391070 19 C 4.263371 1.511227 2.151997 2.413063 3.167619 20 C 3.487871 2.413074 3.167519 1.511186 2.152079 21 O 5.139597 2.508202 2.883770 3.624156 4.331619 22 O 3.846362 3.624184 4.331465 2.508235 2.883831 23 O 4.081122 2.399440 3.123470 2.399426 3.123608 11 12 13 14 15 11 H 0.000000 12 H 4.814203 0.000000 13 C 2.205506 3.494566 0.000000 14 H 2.544559 4.192884 1.119266 0.000000 15 H 2.517688 4.174098 1.119259 1.806900 0.000000 16 C 3.494670 2.205337 1.526415 2.185099 2.183365 17 H 4.193378 2.544264 2.185165 2.307405 2.928563 18 H 4.173826 2.517485 2.183326 2.928830 2.302295 19 C 4.363535 2.835400 4.276403 4.725548 5.228646 20 C 2.835296 4.363641 3.847027 4.130231 4.698620 21 O 5.542833 3.074134 5.309446 5.796652 6.228375 22 O 3.074297 5.543033 4.631121 4.838198 5.349835 23 O 4.060358 4.060453 4.673193 5.068789 5.568796 16 17 18 19 20 16 C 0.000000 17 H 1.119256 0.000000 18 H 1.119259 1.806926 0.000000 19 C 3.847070 4.130693 4.698449 0.000000 20 C 4.276499 4.726168 5.228421 2.285258 0.000000 21 O 4.630946 4.838415 5.349431 1.219807 3.403872 22 O 5.309686 5.797367 6.228286 3.403824 1.219812 23 O 4.673247 5.069326 5.568539 1.398061 1.398106 21 22 23 21 O 0.000000 22 O 4.418864 0.000000 23 O 2.219832 2.219796 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 -0.994147 0.672026 1.457504 2 6 0 -1.073999 1.289597 0.089951 3 6 0 -1.073742 -1.289781 0.090214 4 6 0 -0.993794 -0.671899 1.457597 5 1 0 -0.947941 1.315523 2.340584 6 1 0 -0.947598 -1.315154 2.340868 7 6 0 0.102890 0.774258 -0.751466 8 1 0 0.026856 1.181787 -1.793308 9 6 0 0.103063 -0.774431 -0.751340 10 1 0 0.026892 -1.182158 -1.793100 11 1 0 -1.064503 -2.407190 0.129088 12 1 0 -1.065045 2.407013 0.128556 13 6 0 -2.353948 -0.763443 -0.577795 14 1 0 -2.416312 -1.153844 -1.624912 15 1 0 -3.241803 -1.151562 -0.017601 16 6 0 -2.354159 0.762972 -0.577719 17 1 0 -2.417143 1.153561 -1.624718 18 1 0 -3.241813 1.150733 -0.016958 19 6 0 1.453701 1.142711 -0.182818 20 6 0 1.453908 -1.142547 -0.182665 21 8 0 2.001463 2.209616 0.039892 22 8 0 2.002120 -2.209248 0.039942 23 8 0 2.205138 0.000197 0.108007 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3073348 0.8808499 0.6588311 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 473.0958182425 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) = -0.160170795105 A.U. after 15 cycles NFock= 14 Conv=0.35D-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=3.05D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.03D-02 Max=1.70D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=3.07D-03 Max=2.68D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=6.07D-04 Max=4.19D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=1.28D-04 Max=1.91D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=2.76D-05 Max=3.45D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=4.37D-06 Max=5.22D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 44 RMS=7.02D-07 Max=5.95D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 5 RMS=8.90D-08 Max=5.32D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 1 RMS=1.09D-08 Max=8.51D-08 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.16D-09 Max=6.26D-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 -- -1.59074 -1.48405 -1.45150 -1.37192 -1.21482 Alpha occ. eigenvalues -- -1.21126 -1.18014 -0.97682 -0.89919 -0.86080 Alpha occ. eigenvalues -- -0.84862 -0.79905 -0.69271 -0.68467 -0.66531 Alpha occ. eigenvalues -- -0.64923 -0.62800 -0.60255 -0.58586 -0.56477 Alpha occ. eigenvalues -- -0.55562 -0.54857 -0.53322 -0.51257 -0.51240 Alpha occ. eigenvalues -- -0.51029 -0.48049 -0.46137 -0.45791 -0.44361 Alpha occ. eigenvalues -- -0.42681 -0.42467 -0.42098 -0.38707 Alpha virt. eigenvalues -- 0.01077 0.01956 0.03642 0.05672 0.07829 Alpha virt. eigenvalues -- 0.09018 0.09330 0.09996 0.11506 0.11968 Alpha virt. eigenvalues -- 0.12369 0.12457 0.12555 0.12975 0.13515 Alpha virt. eigenvalues -- 0.13809 0.14448 0.14623 0.15557 0.15687 Alpha virt. eigenvalues -- 0.16056 0.16386 0.16519 0.18180 0.18995 Alpha virt. eigenvalues -- 0.19507 0.22194 0.22602 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.167223 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.067351 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.067337 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.167249 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.849075 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849082 7 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 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 O 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 C 4.137586 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859796 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.137601 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.859785 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.876664 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.876662 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 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 O 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.155979 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.913117 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.902574 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.155996 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.913096 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.902585 19 C 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 O 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 C 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 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 C 3.692920 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.692900 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.254974 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.254955 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.245495 Mulliken charges: 1 1 C -0.167223 2 C -0.067351 3 C -0.067337 4 C -0.167249 5 H 0.150925 6 H 0.150918 7 C -0.137586 8 H 0.140204 9 C -0.137601 10 H 0.140215 11 H 0.123336 12 H 0.123338 13 C -0.155979 14 H 0.086883 15 H 0.097426 16 C -0.155996 17 H 0.086904 18 H 0.097415 19 C 0.307080 20 C 0.307100 21 O -0.254974 22 O -0.254955 23 O -0.245495 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016297 2 C 0.055987 3 C 0.055999 4 C -0.016331 7 C 0.002618 9 C 0.002614 13 C 0.028331 16 C 0.028323 19 C 0.307080 20 C 0.307100 21 O -0.254974 22 O -0.254955 23 O -0.245495 APT charges: 1 1 C -0.149889 2 C 0.035310 3 C 0.035371 4 C -0.149946 5 H 0.134485 6 H 0.134474 7 C -0.161887 8 H 0.089709 9 C -0.161957 10 H 0.089721 11 H 0.066094 12 H 0.066102 13 C -0.049187 14 H 0.030798 15 H 0.041471 16 C -0.049223 17 H 0.030825 18 H 0.041461 19 C 1.132589 20 C 1.132611 21 O -0.714829 22 O -0.714819 23 O -0.909274 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.015404 2 C 0.101413 3 C 0.101465 4 C -0.015472 7 C -0.072178 9 C -0.072236 13 C 0.023082 16 C 0.023063 19 C 1.132589 20 C 1.132611 21 O -0.714829 22 O -0.714819 23 O -0.909274 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2974 Y= -0.0009 Z= -1.7633 Tot= 5.5832 N-N= 4.730958182425D+02 E-N=-8.478768206816D+02 KE=-4.735998010773D+01 Exact polarizability: 74.670 -0.010 110.206 6.207 0.000 64.092 Approx polarizability: 49.483 -0.011 94.305 5.573 0.000 45.026 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 --- -0.2521 -0.0623 -0.0034 1.7655 3.0160 3.6692 Low frequencies --- 72.3668 148.3298 167.4944 Diagonal vibrational polarizability: 11.6163016 15.0874268 7.0898451 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 -- 72.3667 148.3298 167.4944 Red. masses -- 5.1653 9.0159 7.6241 Frc consts -- 0.0159 0.1169 0.1260 IR Inten -- 0.1404 4.9561 0.8920 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.18 -0.07 -0.22 0.00 0.08 0.24 0.00 -0.09 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 0.04 0.18 0.07 -0.22 0.00 0.08 0.24 0.00 -0.09 5 1 -0.07 0.28 -0.13 -0.35 0.00 0.09 0.39 0.00 -0.09 6 1 0.07 0.28 0.13 -0.35 0.00 0.09 0.39 0.00 -0.09 7 6 0.02 -0.02 -0.02 0.00 0.00 0.15 0.00 0.00 -0.15 8 1 0.12 -0.05 -0.04 0.00 -0.02 0.13 0.03 0.03 -0.13 9 6 -0.02 -0.02 0.02 0.00 0.00 0.15 0.00 0.00 -0.15 10 1 -0.12 -0.05 0.04 0.00 0.02 0.13 0.03 -0.03 -0.13 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 0.00 -0.07 0.12 0.01 0.00 -0.06 -0.03 0.00 0.07 14 1 -0.06 -0.24 0.18 0.13 0.00 -0.07 -0.15 0.00 0.08 15 1 0.03 0.02 0.23 -0.04 0.00 -0.16 0.04 0.00 0.18 16 6 0.00 -0.07 -0.12 0.02 0.00 -0.07 -0.03 0.00 0.07 17 1 0.06 -0.24 -0.18 0.13 0.00 -0.07 -0.15 0.00 0.08 18 1 -0.03 0.02 -0.23 -0.04 0.00 -0.16 0.04 0.00 0.18 19 6 -0.02 -0.04 0.09 0.04 0.00 0.05 -0.07 0.00 0.04 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 0.25 0.21 0.00 -0.35 -0.04 0.01 -0.08 22 8 0.07 -0.05 -0.25 0.21 0.00 -0.35 -0.04 -0.01 -0.08 23 8 0.00 -0.05 0.00 -0.05 0.00 0.26 -0.23 0.00 0.46 4 5 6 A A A Frequencies -- 196.1983 252.6366 340.6634 Red. masses -- 3.8673 2.0175 5.4312 Frc consts -- 0.0877 0.0759 0.3714 IR Inten -- 1.2714 1.3263 11.8009 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.03 -0.01 0.00 -0.08 0.01 -0.04 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 -0.08 0.03 0.01 0.00 -0.08 -0.01 -0.04 0.00 -0.10 5 1 0.17 0.04 -0.02 0.00 -0.10 0.02 -0.03 0.00 -0.10 6 1 -0.17 0.04 0.02 0.00 -0.10 -0.02 -0.03 0.00 -0.10 7 6 -0.01 -0.13 -0.07 0.01 -0.03 0.00 -0.01 0.02 -0.03 8 1 -0.04 -0.23 -0.10 0.00 -0.03 0.00 0.05 0.00 -0.04 9 6 0.01 -0.13 0.07 -0.01 -0.03 0.00 -0.01 -0.02 -0.03 10 1 0.04 -0.22 0.10 0.00 -0.03 0.00 0.05 0.00 -0.04 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 0.01 0.13 -0.10 -0.09 0.07 0.12 -0.19 0.00 0.10 14 1 0.19 0.28 -0.17 -0.37 -0.10 0.21 -0.42 -0.01 0.13 15 1 -0.08 0.04 -0.31 -0.02 0.29 0.39 -0.07 0.01 0.31 16 6 -0.01 0.13 0.10 0.09 0.07 -0.12 -0.19 0.00 0.10 17 1 -0.19 0.28 0.17 0.37 -0.10 -0.21 -0.42 0.01 0.13 18 1 0.08 0.04 0.31 0.02 0.29 -0.39 -0.07 -0.01 0.31 19 6 -0.05 -0.05 -0.04 0.00 0.00 -0.01 0.02 0.01 0.01 20 6 0.05 -0.05 0.04 0.00 0.00 0.01 0.02 -0.01 0.01 21 8 -0.20 0.01 0.04 -0.07 0.03 -0.01 0.26 -0.13 0.09 22 8 0.20 0.01 -0.04 0.07 0.03 0.01 0.26 0.13 0.09 23 8 0.00 0.00 0.00 0.00 0.02 0.00 -0.02 0.00 -0.03 7 8 9 A A A Frequencies -- 382.6911 404.2852 451.4177 Red. masses -- 3.8249 2.7586 5.0112 Frc consts -- 0.3300 0.2657 0.6017 IR Inten -- 0.0032 2.4122 12.7207 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.04 -0.04 0.13 0.00 0.03 -0.09 0.00 0.09 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 -0.23 -0.04 0.04 0.13 0.00 0.03 -0.09 0.00 0.09 5 1 0.57 -0.01 -0.08 0.44 0.00 0.02 -0.39 0.00 0.10 6 1 -0.57 -0.01 0.08 0.44 0.00 0.02 -0.39 0.00 0.10 7 6 0.06 0.03 -0.08 -0.08 0.02 0.06 -0.05 0.01 -0.15 8 1 0.06 -0.04 -0.10 -0.09 -0.01 0.05 -0.22 0.03 -0.13 9 6 -0.06 0.03 0.08 -0.08 -0.02 0.06 -0.05 -0.01 -0.15 10 1 -0.06 -0.04 0.10 -0.09 0.01 0.05 -0.22 -0.03 -0.13 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 -0.06 -0.11 -0.01 0.01 0.00 -0.12 0.15 -0.01 0.02 14 1 -0.05 -0.11 -0.01 0.23 0.02 -0.15 0.22 0.01 0.01 15 1 -0.10 -0.06 -0.04 -0.11 -0.01 -0.33 0.11 -0.01 -0.05 16 6 0.06 -0.11 0.01 0.01 0.00 -0.12 0.15 0.01 0.02 17 1 0.05 -0.11 0.01 0.23 -0.02 -0.15 0.22 -0.01 0.01 18 1 0.10 -0.06 0.04 -0.11 0.01 -0.33 0.11 0.01 -0.05 19 6 0.05 0.08 -0.05 -0.06 0.01 0.02 -0.07 0.01 -0.17 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 8 -0.08 0.05 -0.07 0.08 0.06 0.02 0.07 0.11 0.08 23 8 0.00 0.06 0.00 -0.08 0.00 -0.05 -0.21 0.00 0.03 10 11 12 A A A Frequencies -- 505.7036 590.8086 618.1446 Red. masses -- 4.2052 3.6158 5.5544 Frc consts -- 0.6336 0.7436 1.2505 IR Inten -- 5.0448 9.3381 1.7160 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.09 0.05 -0.08 -0.04 -0.06 0.09 -0.09 -0.11 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 0.10 4 6 -0.14 0.09 -0.05 0.08 -0.04 0.06 -0.09 -0.09 0.11 5 1 0.44 0.04 0.07 -0.32 0.04 -0.10 0.38 0.00 -0.18 6 1 -0.44 0.04 -0.07 0.32 0.04 0.10 -0.38 0.00 0.18 7 6 0.01 0.06 0.12 0.13 -0.05 0.04 -0.07 -0.09 0.01 8 1 0.13 0.24 0.18 0.35 -0.01 0.04 0.11 -0.12 -0.01 9 6 -0.01 0.06 -0.12 -0.13 -0.05 -0.04 0.07 -0.09 -0.01 10 1 -0.13 0.24 -0.18 -0.35 -0.01 -0.04 -0.11 -0.12 0.01 11 1 0.13 0.05 0.00 -0.17 -0.06 0.11 -0.02 -0.05 0.02 12 1 -0.13 0.05 0.00 0.17 -0.06 -0.11 0.02 -0.04 -0.02 13 6 -0.03 -0.07 -0.01 -0.05 0.00 -0.02 0.13 0.14 0.07 14 1 -0.14 -0.09 0.00 0.13 0.05 -0.06 0.17 0.10 0.09 15 1 0.02 -0.07 0.08 -0.18 0.01 -0.22 0.15 0.13 0.10 16 6 0.03 -0.07 0.01 0.05 0.00 0.02 -0.13 0.14 -0.07 17 1 0.14 -0.09 0.00 -0.13 0.05 0.06 -0.17 0.10 -0.09 18 1 -0.02 -0.07 -0.08 0.18 0.01 0.22 -0.15 0.13 -0.10 19 6 -0.01 -0.09 0.18 0.09 0.02 0.17 -0.18 0.05 0.21 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 8 0.11 0.02 0.11 -0.01 0.12 0.04 -0.09 -0.03 0.04 23 8 0.00 -0.10 0.00 0.00 -0.03 0.00 0.00 0.09 0.00 13 14 15 A A A Frequencies -- 653.3551 665.1884 692.2928 Red. masses -- 7.0344 5.4302 12.2434 Frc consts -- 1.7692 1.4156 3.4573 IR Inten -- 8.8421 1.8807 2.0664 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.16 0.01 -0.16 -0.15 -0.01 0.00 0.05 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 -0.01 0.00 0.16 -0.01 -0.16 0.15 -0.01 0.00 0.05 5 1 0.23 0.11 0.06 0.11 -0.07 -0.22 0.12 0.05 0.00 6 1 0.23 -0.11 0.06 -0.11 -0.07 0.22 0.12 -0.05 0.00 7 6 0.03 -0.04 -0.08 0.05 0.22 -0.07 0.11 0.06 0.05 8 1 -0.17 0.08 -0.02 0.12 0.28 -0.05 -0.09 -0.12 -0.01 9 6 0.03 0.04 -0.08 -0.05 0.22 0.07 0.11 -0.06 0.05 10 1 -0.17 -0.08 -0.02 -0.12 0.28 0.05 -0.09 0.12 -0.01 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 -0.17 0.02 -0.07 0.11 0.07 0.07 -0.07 0.01 -0.03 14 1 0.00 -0.02 -0.07 0.29 0.03 0.06 -0.09 -0.03 -0.01 15 1 -0.18 -0.08 -0.18 0.08 0.01 -0.03 -0.04 -0.01 0.01 16 6 -0.17 -0.02 -0.07 -0.11 0.07 -0.07 -0.07 -0.01 -0.03 17 1 0.00 0.02 -0.07 -0.29 0.03 -0.06 -0.09 0.03 -0.01 18 1 -0.19 0.09 -0.18 -0.08 0.01 0.03 -0.04 0.01 0.01 19 6 0.18 -0.08 -0.23 0.13 -0.09 -0.07 0.10 0.37 -0.13 20 6 0.18 0.08 -0.23 -0.13 -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 8 -0.04 0.03 0.05 0.11 0.01 0.02 0.11 -0.39 0.08 23 8 0.18 0.00 0.20 0.00 -0.14 0.00 -0.34 0.00 -0.06 16 17 18 A A A Frequencies -- 733.3675 810.9327 817.8587 Red. masses -- 5.5320 4.9572 1.2889 Frc consts -- 1.7530 1.9207 0.5079 IR Inten -- 9.4074 4.5553 5.4282 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 -0.15 0.00 0.05 0.05 0.04 0.00 -0.03 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 -0.04 -0.01 -0.15 0.00 0.05 -0.05 0.04 0.00 -0.03 5 1 0.28 -0.19 -0.02 0.37 0.02 0.05 -0.28 -0.03 0.01 6 1 0.28 0.19 -0.02 -0.37 0.02 -0.05 -0.28 0.03 0.01 7 6 -0.06 0.03 0.14 0.03 -0.16 0.15 0.00 0.01 -0.03 8 1 -0.25 -0.18 0.06 -0.07 -0.16 0.16 0.03 0.02 -0.02 9 6 -0.06 -0.03 0.14 -0.03 -0.16 -0.15 0.00 -0.01 -0.02 10 1 -0.25 0.18 0.06 0.07 -0.16 -0.16 0.03 -0.02 -0.02 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 0.05 -0.02 0.04 0.15 0.06 0.04 -0.05 0.00 0.07 14 1 0.02 0.06 0.01 0.07 0.04 0.06 0.33 0.27 -0.08 15 1 -0.02 0.06 -0.01 0.27 -0.01 0.19 -0.16 -0.27 -0.33 16 6 0.05 0.03 0.04 -0.15 0.06 -0.04 -0.05 0.00 0.07 17 1 0.02 -0.06 0.01 -0.06 0.04 -0.06 0.33 -0.27 -0.08 18 1 -0.02 -0.06 -0.01 -0.27 -0.01 -0.19 -0.16 0.27 -0.33 19 6 0.12 -0.01 -0.22 0.21 0.02 -0.09 0.01 0.01 0.01 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 8 -0.02 -0.01 0.05 -0.02 0.12 -0.05 0.01 -0.02 0.00 23 8 0.03 0.00 0.12 0.00 -0.07 0.00 0.02 0.00 0.00 19 20 21 A A A Frequencies -- 862.2042 962.9114 968.8710 Red. masses -- 1.5188 2.7959 1.7007 Frc consts -- 0.6652 1.5274 0.9406 IR Inten -- 48.6595 6.6856 0.5110 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.00 0.00 0.00 0.00 -0.01 -0.11 0.00 -0.02 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 -0.12 0.00 0.00 0.00 0.00 -0.01 0.11 0.00 0.02 5 1 0.62 0.00 -0.04 0.05 0.13 -0.11 0.47 0.07 -0.10 6 1 0.62 0.00 -0.04 0.05 -0.13 -0.11 -0.47 0.07 0.10 7 6 0.02 -0.01 -0.06 0.04 -0.09 0.18 -0.01 0.01 0.08 8 1 0.06 0.06 -0.03 0.01 -0.37 0.05 -0.10 0.18 0.14 9 6 0.02 0.01 -0.06 0.04 0.09 0.18 0.01 0.01 -0.08 10 1 0.06 -0.06 -0.03 0.01 0.37 0.05 0.10 0.18 -0.14 11 1 0.11 0.00 -0.02 0.22 0.08 -0.29 -0.01 -0.01 0.01 12 1 0.11 0.00 -0.02 0.22 -0.08 -0.29 0.01 -0.01 -0.01 13 6 0.02 -0.01 0.06 -0.01 0.01 0.02 -0.07 0.00 0.05 14 1 0.15 0.15 -0.02 0.05 0.18 -0.05 0.20 0.00 0.02 15 1 -0.02 -0.13 -0.10 0.09 -0.25 -0.02 -0.26 0.07 -0.23 16 6 0.02 0.01 0.06 -0.01 -0.01 0.02 0.07 0.00 -0.05 17 1 0.15 -0.15 -0.02 0.05 -0.18 -0.05 -0.20 0.00 -0.02 18 1 -0.02 0.13 -0.10 0.09 0.25 -0.02 0.26 0.07 0.23 19 6 -0.01 0.00 0.03 -0.03 -0.02 -0.07 -0.02 0.00 -0.04 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 8 0.01 -0.01 -0.01 -0.03 0.06 0.00 0.01 -0.03 0.00 23 8 0.00 0.00 -0.01 -0.10 0.00 -0.02 0.00 0.04 0.00 22 23 24 A A A Frequencies -- 997.3063 1016.8872 1030.3034 Red. masses -- 1.9248 2.2183 2.7068 Frc consts -- 1.1279 1.3515 1.6929 IR Inten -- 1.7115 0.1347 0.0303 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.02 0.05 0.07 -0.05 -0.01 0.04 0.06 0.18 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 0.12 -0.02 -0.05 -0.07 -0.05 0.01 -0.04 0.06 -0.17 5 1 0.46 -0.21 0.16 -0.23 -0.25 0.14 -0.07 -0.15 0.33 6 1 -0.46 -0.21 -0.16 0.23 -0.25 -0.14 0.07 -0.15 -0.33 7 6 0.02 -0.01 -0.10 -0.01 -0.06 0.08 0.01 0.05 -0.08 8 1 0.13 -0.28 -0.20 -0.04 -0.17 0.03 0.06 0.08 -0.06 9 6 -0.02 -0.01 0.10 0.01 -0.06 -0.08 -0.01 0.05 0.08 10 1 -0.13 -0.28 0.20 0.04 -0.17 -0.03 -0.06 0.08 0.06 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 0.01 -0.02 -0.01 -0.01 -0.03 0.09 0.03 0.04 0.12 14 1 -0.01 -0.07 0.01 0.38 -0.21 0.11 0.42 -0.04 0.11 15 1 0.08 -0.11 0.05 -0.14 -0.09 -0.17 -0.16 0.12 -0.15 16 6 -0.01 -0.02 0.01 0.01 -0.03 -0.09 -0.03 0.04 -0.12 17 1 0.01 -0.07 -0.01 -0.38 -0.21 -0.11 -0.42 -0.04 -0.11 18 1 -0.08 -0.11 -0.05 0.14 -0.09 0.17 0.16 0.12 0.15 19 6 0.01 0.00 0.05 0.00 0.00 -0.01 -0.01 0.00 0.02 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 8 -0.01 0.02 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 23 8 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 25 26 27 A A A Frequencies -- 1036.7512 1095.0854 1101.6495 Red. masses -- 1.7486 1.6855 1.8559 Frc consts -- 1.1074 1.1909 1.3271 IR Inten -- 0.4550 6.6752 9.5955 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 0.01 0.01 -0.02 0.00 -0.01 -0.02 2 6 0.05 0.04 0.03 -0.04 -0.01 0.02 0.02 0.00 0.02 3 6 0.05 -0.04 0.03 0.04 -0.01 -0.02 0.02 0.00 0.02 4 6 0.01 0.01 -0.01 -0.01 0.01 0.02 0.00 0.01 -0.02 5 1 0.03 -0.11 0.07 -0.02 0.12 -0.10 0.02 -0.09 0.04 6 1 0.03 0.11 0.07 0.02 0.12 0.10 0.02 0.09 0.04 7 6 -0.02 -0.05 -0.01 -0.07 0.00 -0.04 0.10 0.09 0.04 8 1 -0.09 -0.07 -0.01 -0.44 -0.28 -0.10 0.41 0.35 0.13 9 6 -0.02 0.05 -0.01 0.07 0.00 0.04 0.10 -0.09 0.04 10 1 -0.09 0.07 -0.01 0.43 -0.28 0.10 0.41 -0.35 0.13 11 1 0.59 -0.03 0.19 0.29 -0.01 -0.13 -0.08 0.01 0.35 12 1 0.59 0.03 0.19 -0.29 -0.01 0.13 -0.08 -0.01 0.35 13 6 -0.09 -0.12 -0.05 -0.07 0.00 0.02 -0.05 -0.03 -0.01 14 1 -0.06 -0.18 -0.02 0.04 0.08 -0.02 -0.04 -0.02 -0.01 15 1 -0.08 -0.10 -0.05 -0.19 0.10 -0.14 0.02 -0.13 0.01 16 6 -0.09 0.12 -0.05 0.07 0.00 -0.02 -0.05 0.03 -0.01 17 1 -0.07 0.18 -0.02 -0.03 0.08 0.02 -0.04 0.02 -0.01 18 1 -0.08 0.10 -0.04 0.19 0.10 0.14 0.02 0.13 0.01 19 6 0.00 0.01 0.02 0.03 0.02 0.05 0.01 -0.03 -0.04 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 8 0.01 -0.01 0.00 -0.01 0.05 0.00 -0.03 0.04 -0.01 23 8 0.01 0.00 0.00 0.00 -0.12 0.00 -0.09 0.00 -0.03 28 29 30 A A A Frequencies -- 1117.5606 1121.3966 1126.4538 Red. masses -- 1.2564 1.7456 1.1940 Frc consts -- 0.9245 1.2933 0.8926 IR Inten -- 0.0269 0.9183 2.1987 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 0.01 0.02 0.13 -0.01 0.00 -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 -0.01 -0.01 -0.01 0.01 -0.02 0.13 -0.01 0.00 -0.04 5 1 -0.01 -0.11 0.08 0.01 -0.08 0.21 0.00 -0.12 0.04 6 1 0.01 -0.11 -0.08 0.01 0.08 0.21 0.00 0.12 0.04 7 6 0.03 -0.02 0.02 0.04 -0.01 -0.03 0.04 -0.03 0.01 8 1 0.33 -0.13 -0.05 0.41 -0.25 -0.16 0.13 -0.02 0.00 9 6 -0.03 -0.02 -0.02 0.04 0.01 -0.03 0.04 0.03 0.01 10 1 -0.33 -0.12 0.04 0.42 0.25 -0.16 0.13 0.02 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 -0.05 0.02 -0.02 -0.03 0.00 -0.02 -0.01 0.01 0.04 14 1 -0.10 0.17 -0.06 -0.13 0.07 -0.05 0.28 -0.36 0.16 15 1 -0.09 0.08 -0.05 -0.07 0.05 -0.05 -0.25 0.36 -0.11 16 6 0.05 0.02 0.02 -0.03 0.00 -0.02 -0.01 -0.01 0.04 17 1 0.09 0.16 0.06 -0.13 -0.08 -0.05 0.28 0.36 0.16 18 1 0.09 0.08 0.05 -0.08 -0.05 -0.05 -0.25 -0.36 -0.11 19 6 0.00 0.00 -0.03 0.00 -0.01 -0.01 0.00 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 8 0.00 -0.01 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 23 8 0.00 0.03 0.00 -0.02 0.00 -0.01 -0.03 0.00 -0.01 31 32 33 A A A Frequencies -- 1152.1642 1156.6794 1161.9356 Red. masses -- 1.0644 1.2274 1.1225 Frc consts -- 0.8325 0.9675 0.8929 IR Inten -- 0.5022 2.7992 1.2828 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.02 0.00 0.01 0.02 0.03 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 0.00 0.01 0.01 0.00 0.02 0.00 0.01 -0.02 0.03 5 1 -0.01 0.38 -0.27 -0.01 0.16 -0.09 -0.04 0.37 -0.22 6 1 -0.01 -0.38 -0.27 0.01 0.16 0.10 -0.04 -0.37 -0.22 7 6 0.00 0.02 -0.01 0.03 -0.01 0.00 -0.03 0.00 0.01 8 1 0.17 -0.32 -0.15 0.18 -0.08 -0.04 0.06 0.40 0.16 9 6 0.00 -0.02 -0.01 -0.03 -0.01 0.00 -0.03 0.00 0.01 10 1 0.17 0.31 -0.15 -0.18 -0.08 0.04 0.06 -0.40 0.16 11 1 -0.03 0.00 0.34 0.02 -0.02 -0.44 0.21 -0.04 -0.25 12 1 -0.03 0.00 0.34 -0.02 -0.02 0.43 0.21 0.04 -0.25 13 6 0.01 -0.03 0.02 -0.02 0.00 0.08 0.01 -0.02 0.01 14 1 0.06 -0.07 0.03 0.03 0.28 -0.05 0.00 -0.01 0.00 15 1 -0.07 0.07 -0.04 0.08 -0.37 -0.02 -0.06 0.08 -0.03 16 6 0.01 0.03 0.02 0.02 0.00 -0.08 0.01 0.02 0.01 17 1 0.06 0.07 0.03 -0.03 0.28 0.05 0.00 0.01 0.00 18 1 -0.07 -0.07 -0.04 -0.08 -0.37 0.02 -0.06 -0.08 -0.03 19 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 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 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 23 8 0.01 0.00 0.00 0.00 0.03 0.00 -0.01 0.00 0.00 34 35 36 A A A Frequencies -- 1179.1437 1211.8740 1237.7168 Red. masses -- 1.1202 1.3336 1.6526 Frc consts -- 0.9176 1.1540 1.4916 IR Inten -- 1.4355 0.4740 0.1564 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.01 -0.01 -0.01 0.00 0.01 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 0.00 0.01 0.00 0.01 0.01 -0.01 0.00 -0.01 0.01 5 1 0.00 0.15 -0.09 -0.04 -0.13 0.07 0.03 0.12 -0.07 6 1 0.00 0.15 0.09 -0.04 0.13 0.07 0.03 -0.12 -0.07 7 6 0.01 -0.01 0.01 -0.02 -0.06 0.00 0.10 0.07 0.00 8 1 0.21 -0.11 -0.04 0.20 0.05 0.03 -0.44 -0.05 0.00 9 6 -0.01 -0.01 -0.01 -0.02 0.06 0.00 0.10 -0.07 0.00 10 1 -0.21 -0.11 0.04 0.20 -0.05 0.03 -0.44 0.05 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 0.03 0.00 -0.05 0.05 0.05 0.01 -0.05 0.06 -0.01 14 1 0.09 -0.35 0.08 -0.19 0.37 -0.09 -0.17 0.20 -0.06 15 1 -0.09 0.31 -0.03 -0.08 0.26 -0.03 -0.25 0.30 -0.17 16 6 -0.03 0.00 0.05 0.05 -0.05 0.01 -0.05 -0.06 -0.01 17 1 -0.09 -0.35 -0.08 -0.19 -0.37 -0.09 -0.17 -0.20 -0.06 18 1 0.09 0.31 0.03 -0.08 -0.26 -0.03 -0.25 -0.30 -0.17 19 6 0.00 0.00 -0.01 0.01 0.00 -0.02 -0.01 -0.02 0.03 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 8 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.02 0.02 -0.01 23 8 0.00 0.02 0.00 -0.01 0.00 0.00 -0.02 0.00 -0.02 37 38 39 A A A Frequencies -- 1253.7925 1284.5655 1296.7964 Red. masses -- 2.1314 1.4951 3.3679 Frc consts -- 1.9740 1.4536 3.3370 IR Inten -- 93.7669 26.2715 233.0449 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.01 -0.01 0.02 -0.03 -0.02 -0.04 0.04 2 6 -0.12 0.01 -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 -0.02 0.00 -0.01 0.01 0.02 0.03 0.02 -0.04 -0.04 5 1 -0.02 -0.02 0.02 0.02 -0.17 0.11 0.02 0.29 -0.21 6 1 0.02 -0.02 -0.02 -0.02 -0.17 -0.11 -0.02 0.30 0.21 7 6 -0.09 -0.02 -0.02 0.00 -0.10 -0.06 0.02 0.03 0.06 8 1 0.44 0.19 0.02 -0.05 0.50 0.18 0.18 -0.15 -0.04 9 6 0.09 -0.02 0.02 0.00 -0.10 0.06 -0.01 0.03 -0.06 10 1 -0.44 0.19 -0.02 0.05 0.50 -0.18 -0.19 -0.15 0.04 11 1 -0.43 0.00 -0.02 0.32 0.01 -0.22 0.29 0.01 0.25 12 1 0.43 0.00 0.02 -0.32 0.01 0.22 -0.28 0.01 -0.26 13 6 -0.06 -0.01 -0.01 0.01 0.00 -0.01 0.06 0.02 0.02 14 1 -0.06 0.04 -0.02 0.00 -0.03 0.01 0.10 -0.10 0.06 15 1 -0.14 0.04 -0.11 0.04 -0.02 0.03 0.15 -0.13 0.08 16 6 0.07 -0.01 0.01 -0.01 0.00 0.01 -0.06 0.02 -0.02 17 1 0.06 0.04 0.03 0.00 -0.03 -0.01 -0.10 -0.10 -0.06 18 1 0.14 0.04 0.11 -0.04 -0.02 -0.03 -0.15 -0.12 -0.08 19 6 -0.03 0.06 -0.04 -0.02 0.03 0.00 -0.13 0.12 -0.06 20 6 0.03 0.06 0.04 0.02 0.03 0.00 0.13 0.12 0.06 21 8 0.01 0.03 0.01 0.01 0.02 0.00 -0.01 0.01 0.00 22 8 -0.01 0.03 -0.01 -0.01 0.02 0.00 0.01 0.01 0.00 23 8 0.00 -0.15 0.00 0.00 -0.05 0.00 0.00 -0.22 0.00 40 41 42 A A A Frequencies -- 1301.3267 1314.7912 1323.7003 Red. masses -- 5.2693 1.8420 3.8189 Frc consts -- 5.2575 1.8761 3.9424 IR Inten -- 8.1125 28.7096 0.8277 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.02 0.01 -0.06 0.05 0.00 -0.01 0.03 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 0.07 -0.11 4 6 -0.03 0.00 -0.03 -0.01 -0.06 -0.05 0.00 0.01 0.03 5 1 0.13 0.12 -0.12 -0.02 0.40 -0.29 0.03 -0.19 0.16 6 1 0.13 -0.11 -0.11 0.02 0.40 0.29 0.03 0.19 0.16 7 6 -0.19 -0.06 0.02 0.00 -0.05 -0.09 -0.12 0.29 0.06 8 1 0.43 0.10 0.03 0.09 0.23 0.03 0.10 -0.12 -0.11 9 6 -0.19 0.06 0.02 0.00 -0.05 0.09 -0.12 -0.29 0.06 10 1 0.43 -0.10 0.03 -0.09 0.23 -0.03 0.10 0.12 -0.11 11 1 -0.18 -0.02 0.13 0.05 0.05 0.32 0.46 0.06 -0.14 12 1 -0.18 0.02 0.13 -0.05 0.05 -0.32 0.46 -0.06 -0.14 13 6 -0.13 0.23 -0.06 -0.03 0.02 0.02 0.01 0.02 0.02 14 1 0.09 0.00 0.01 0.15 -0.14 0.06 0.17 -0.04 0.03 15 1 -0.03 0.09 0.00 -0.01 -0.08 -0.03 -0.03 0.11 0.00 16 6 -0.13 -0.23 -0.06 0.03 0.02 -0.02 0.01 -0.02 0.02 17 1 0.08 0.00 0.01 -0.15 -0.14 -0.06 0.17 0.04 0.03 18 1 -0.04 -0.10 -0.01 0.01 -0.08 0.03 -0.03 -0.11 0.00 19 6 0.01 0.01 -0.01 0.04 -0.04 0.02 -0.03 0.01 -0.03 20 6 0.02 -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 0.01 0.00 0.00 0.01 0.00 22 8 0.02 -0.03 0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 23 8 0.02 0.00 0.01 0.00 0.06 0.00 0.08 0.00 0.04 43 44 45 A A A Frequencies -- 1357.6531 1373.0796 1379.9998 Red. masses -- 2.2199 4.4018 2.0205 Frc consts -- 2.4108 4.8896 2.2670 IR Inten -- 1.6549 59.3380 8.5305 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.04 0.01 0.01 -0.02 0.00 0.01 -0.05 2 6 -0.10 0.03 0.11 -0.16 -0.01 0.02 -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 0.01 -0.01 -0.04 -0.01 0.01 0.02 0.00 0.01 0.05 5 1 -0.04 0.12 -0.11 -0.01 -0.04 0.03 0.00 -0.02 -0.02 6 1 -0.04 -0.11 -0.11 0.01 -0.04 -0.03 0.00 -0.02 0.02 7 6 0.06 0.04 -0.03 0.30 -0.01 -0.01 0.08 -0.02 -0.03 8 1 0.05 -0.13 -0.08 -0.41 0.01 0.05 -0.01 0.02 0.00 9 6 0.06 -0.04 -0.03 -0.30 -0.01 0.01 -0.08 -0.02 0.03 10 1 0.05 0.13 -0.08 0.41 0.01 -0.05 0.01 0.02 0.00 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 -0.03 0.15 -0.04 -0.10 0.05 -0.06 0.09 -0.10 0.06 14 1 0.18 -0.07 0.03 0.23 -0.22 0.04 0.00 0.40 -0.13 15 1 0.30 -0.22 0.26 0.12 -0.14 0.12 -0.20 0.47 -0.01 16 6 -0.03 -0.15 -0.04 0.10 0.05 0.06 -0.09 -0.10 -0.06 17 1 0.18 0.07 0.03 -0.23 -0.22 -0.04 0.00 0.40 0.13 18 1 0.30 0.22 0.26 -0.12 -0.15 -0.12 0.20 0.47 0.01 19 6 0.00 -0.01 0.00 -0.11 0.07 -0.02 -0.03 0.02 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 8 -0.01 0.01 0.00 0.01 -0.02 0.01 0.00 0.00 0.00 23 8 -0.01 0.00 -0.01 0.00 -0.07 0.00 0.00 -0.01 0.00 46 47 48 A A A Frequencies -- 1402.8986 1405.8387 1416.5266 Red. masses -- 1.2811 2.4266 1.3392 Frc consts -- 1.4856 2.8256 1.5832 IR Inten -- 0.9708 28.3566 21.8494 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.04 -0.01 -0.01 -0.09 0.00 0.00 -0.02 2 6 -0.01 -0.02 0.05 0.03 -0.06 0.18 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 0.00 0.02 0.04 -0.01 0.01 -0.09 0.00 0.00 -0.02 5 1 0.00 -0.08 0.04 0.00 0.06 -0.14 0.00 0.01 -0.02 6 1 0.00 -0.08 -0.04 0.00 -0.06 -0.14 0.00 -0.01 -0.02 7 6 0.03 0.00 -0.01 0.00 0.05 0.00 -0.02 0.01 -0.01 8 1 0.01 -0.02 -0.01 0.26 -0.09 -0.07 0.01 -0.05 -0.03 9 6 -0.03 0.00 0.01 0.00 -0.05 0.00 -0.02 -0.01 -0.01 10 1 -0.01 -0.02 0.01 0.26 0.09 -0.07 0.01 0.05 -0.03 11 1 0.00 -0.02 0.06 -0.06 0.04 -0.32 -0.06 0.01 -0.09 12 1 0.00 -0.02 -0.06 -0.06 -0.04 -0.32 -0.06 -0.01 -0.09 13 6 0.06 0.04 0.04 0.03 -0.07 -0.01 -0.04 -0.08 -0.03 14 1 -0.40 -0.22 0.13 -0.40 0.14 -0.05 0.31 0.32 -0.17 15 1 -0.16 -0.19 -0.43 -0.12 0.01 -0.17 0.07 0.31 0.37 16 6 -0.06 0.04 -0.04 0.03 0.07 -0.01 -0.04 0.08 -0.03 17 1 0.40 -0.22 -0.13 -0.40 -0.14 -0.05 0.31 -0.32 -0.17 18 1 0.16 -0.19 0.44 -0.12 -0.01 -0.17 0.07 -0.30 0.37 19 6 -0.01 0.00 0.00 -0.08 0.05 -0.03 0.04 -0.03 0.02 20 6 0.01 0.00 0.00 -0.07 -0.05 -0.03 0.04 0.03 0.02 21 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.07 0.00 0.03 -0.03 0.00 -0.01 49 50 51 A A A Frequencies -- 1419.5682 1428.5144 1814.3472 Red. masses -- 4.5636 2.5562 8.3957 Frc consts -- 5.4184 3.0733 16.2835 IR Inten -- 119.6583 11.3584 0.0515 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.04 0.01 -0.08 0.16 0.00 0.57 -0.06 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 0.00 0.01 -0.04 -0.01 -0.08 -0.16 0.00 -0.57 -0.06 5 1 0.00 -0.01 -0.04 -0.01 0.30 -0.13 0.02 0.13 0.31 6 1 0.00 0.01 -0.04 0.01 0.30 0.13 0.02 -0.13 0.31 7 6 -0.11 0.05 -0.03 0.05 -0.02 0.01 -0.01 0.01 0.00 8 1 0.00 -0.20 -0.11 -0.22 0.10 0.07 0.02 -0.01 -0.01 9 6 -0.11 -0.05 -0.03 -0.05 -0.02 -0.01 -0.01 -0.01 0.00 10 1 0.00 0.20 -0.11 0.22 0.10 -0.07 0.02 0.01 -0.01 11 1 0.06 0.03 -0.15 -0.02 0.05 -0.17 0.01 0.01 0.22 12 1 0.06 -0.03 -0.15 0.02 0.05 0.17 0.01 -0.01 0.22 13 6 0.06 0.00 0.02 0.06 -0.03 0.01 0.01 -0.01 0.00 14 1 -0.36 -0.12 0.07 -0.39 0.14 -0.02 -0.02 0.01 0.00 15 1 -0.08 -0.17 -0.29 -0.13 0.06 -0.19 0.00 0.01 -0.01 16 6 0.06 0.00 0.02 -0.06 -0.03 -0.01 0.01 0.01 0.00 17 1 -0.36 0.12 0.07 0.38 0.14 0.02 -0.02 -0.01 0.00 18 1 -0.08 0.17 -0.29 0.13 0.06 0.19 0.00 -0.01 -0.01 19 6 0.26 -0.16 0.10 -0.01 0.01 0.00 0.00 0.00 0.00 20 6 0.26 0.16 0.10 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 8 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.20 0.00 -0.08 0.00 -0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2096.1389 2173.2133 3027.5274 Red. masses -- 13.1937 13.0429 1.0902 Frc consts -- 34.1553 36.2935 5.8877 IR Inten -- 546.1210 105.1228 0.2546 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 -0.01 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 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.04 -0.04 -0.02 -0.06 0.00 -0.02 0.00 0.00 0.00 8 1 -0.01 0.01 0.04 0.00 0.02 0.01 0.00 0.00 0.01 9 6 0.04 -0.04 0.02 -0.06 0.00 -0.02 0.00 0.00 0.00 10 1 0.01 0.01 -0.04 0.00 -0.02 0.01 0.00 0.00 -0.01 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 0.03 0.00 -0.05 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.18 0.47 15 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.40 -0.17 0.23 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.05 17 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.18 -0.47 18 1 0.00 0.00 0.00 0.01 0.00 0.00 0.40 -0.17 -0.23 19 6 0.31 0.48 0.13 0.27 0.53 0.11 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 8 0.18 -0.34 0.07 -0.16 0.32 -0.07 0.00 0.00 0.00 23 8 0.00 0.02 0.00 0.01 0.00 0.01 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3050.1815 3053.8558 3061.7298 Red. masses -- 1.0976 1.0723 1.0727 Frc consts -- 6.0163 5.8921 5.9247 IR Inten -- 5.5702 8.8477 49.5559 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 -0.02 0.05 0.00 0.02 -0.05 8 1 0.00 -0.01 0.03 -0.05 0.25 -0.65 0.05 -0.26 0.65 9 6 0.00 0.00 0.00 0.00 -0.02 -0.05 0.00 -0.02 -0.05 10 1 0.00 0.01 0.03 0.05 0.25 0.66 0.05 0.26 0.65 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 -0.03 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.05 -0.19 -0.47 0.00 0.00 0.01 0.00 0.01 0.02 15 1 0.39 0.18 -0.22 0.00 0.00 0.00 -0.01 -0.01 0.01 16 6 -0.03 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.05 0.19 -0.47 0.00 0.00 -0.01 0.00 -0.01 0.02 18 1 0.39 -0.18 -0.23 0.00 0.00 0.00 -0.01 0.01 0.01 19 6 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 8 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 -- 3085.4090 3086.6056 3106.0976 Red. masses -- 1.0737 1.0746 1.0473 Frc consts -- 6.0224 6.0321 5.9533 IR Inten -- 35.4080 0.1855 5.2522 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 -0.05 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 0.00 0.00 0.00 5 1 0.00 -0.01 -0.01 0.00 -0.02 -0.02 0.00 0.00 0.01 6 1 0.00 -0.01 0.01 0.00 0.02 -0.02 0.00 0.00 0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 -0.01 0.00 0.01 -0.04 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 1 0.00 0.00 0.01 0.00 -0.01 -0.04 0.00 0.00 0.00 11 1 0.00 0.72 -0.03 0.00 -0.69 0.02 0.00 0.06 0.00 12 1 0.00 0.69 0.02 0.00 0.71 0.03 0.00 -0.06 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 -0.01 14 1 0.00 -0.01 -0.02 0.00 0.02 0.04 0.01 0.16 0.46 15 1 -0.01 -0.01 0.01 0.03 0.02 -0.02 0.40 0.17 -0.27 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 -0.01 17 1 0.00 -0.01 0.01 0.00 -0.02 0.04 0.01 -0.16 0.45 18 1 0.01 0.00 -0.01 0.03 -0.02 -0.02 0.40 -0.17 -0.27 19 6 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 8 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 -- 3108.8636 3220.3833 3232.5926 Red. masses -- 1.0510 1.0779 1.0913 Frc consts -- 5.9848 6.5863 6.7188 IR Inten -- 2.1050 48.9614 40.2318 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.04 -0.04 0.00 -0.04 -0.05 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 0.00 0.00 0.00 0.00 -0.04 0.04 0.00 0.04 -0.05 5 1 0.00 0.00 0.00 0.03 0.42 0.57 0.03 0.42 0.57 6 1 0.00 0.00 0.00 -0.03 0.42 -0.57 0.03 -0.42 0.56 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 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 1 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 0.03 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 -0.16 -0.46 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.40 -0.17 0.26 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.03 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.02 -0.16 0.47 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.40 -0.17 -0.27 0.00 0.00 0.00 0.00 0.00 0.00 19 6 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 8 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 6 and mass 12.00000 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 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 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 8 and mass 15.99491 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 -- 1380.473652048.863492739.30776 X 0.99996 0.00000 0.00867 Y 0.00000 1.00000 0.00001 Z -0.00867 -0.00001 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) 0.06274 0.04227 0.03162 Rotational constants (GHZ): 1.30733 0.88085 0.65883 Zero-point vibrational energy 503129.2 (Joules/Mol) 120.25075 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 104.12 213.41 240.99 282.29 363.49 (Kelvin) 490.14 550.61 581.68 649.49 727.59 850.04 889.37 940.03 957.06 996.05 1055.15 1166.75 1176.71 1240.52 1385.41 1393.99 1434.90 1463.07 1482.37 1491.65 1575.58 1585.03 1607.92 1613.44 1620.71 1657.71 1664.20 1671.76 1696.52 1743.61 1780.80 1803.93 1848.20 1865.80 1872.32 1891.69 1904.51 1953.36 1975.55 1985.51 2018.46 2022.69 2038.06 2042.44 2055.31 2610.44 3015.87 3126.77 4355.93 4388.53 4393.81 4405.14 4439.21 4440.93 4468.98 4472.96 4633.41 4650.97 Zero-point correction= 0.191632 (Hartree/Particle) Thermal correction to Energy= 0.200629 Thermal correction to Enthalpy= 0.201573 Thermal correction to Gibbs Free Energy= 0.157009 Sum of electronic and zero-point Energies= 0.031461 Sum of electronic and thermal Energies= 0.040459 Sum of electronic and thermal Enthalpies= 0.041403 Sum of electronic and thermal Free Energies= -0.003162 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 125.897 36.462 93.794 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.428 Vibrational 124.119 30.500 21.928 Vibration 1 0.598 1.967 4.088 Vibration 2 0.618 1.904 2.694 Vibration 3 0.624 1.882 2.463 Vibration 4 0.636 1.845 2.168 Vibration 5 0.664 1.758 1.712 Vibration 6 0.720 1.594 1.209 Vibration 7 0.752 1.507 1.029 Vibration 8 0.769 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 0.419 Q Log10(Q) Ln(Q) Total Bot 0.603982D-72 -72.218976 -166.290337 Total V=0 0.842043D+16 15.925334 36.669437 Vib (Bot) 0.649039D-86 -86.187729 -198.454580 Vib (Bot) 1 0.284904D+01 0.454699 1.046983 Vib (Bot) 2 0.136767D+01 0.135981 0.313108 Vib (Bot) 3 0.120416D+01 0.080683 0.185780 Vib (Bot) 4 0.101776D+01 0.007645 0.017603 Vib (Bot) 5 0.771570D+00 -0.112625 -0.259328 Vib (Bot) 6 0.544840D+00 -0.263731 -0.607263 Vib (Bot) 7 0.471568D+00 -0.326456 -0.751693 Vib (Bot) 8 0.439481D+00 -0.357060 -0.822161 Vib (Bot) 9 0.379449D+00 -0.420847 -0.969036 Vib (Bot) 10 0.323350D+00 -0.490327 -1.129020 Vib (Bot) 11 0.255124D+00 -0.593248 -1.366005 Vib (Bot) 12 0.237043D+00 -0.625172 -1.439513 Vib (V=0) 0.904859D+02 1.956581 4.505194 Vib (V=0) 1 0.339258D+01 0.530530 1.221592 Vib (V=0) 2 0.195620D+01 0.291413 0.671004 Vib (V=0) 3 0.180384D+01 0.256198 0.589917 Vib (V=0) 4 0.163395D+01 0.213238 0.490998 Vib (V=0) 5 0.141941D+01 0.152109 0.350244 Vib (V=0) 6 0.123949D+01 0.093244 0.214703 Vib (V=0) 7 0.118730D+01 0.074559 0.171679 Vib (V=0) 8 0.116569D+01 0.066583 0.153313 Vib (V=0) 9 0.112768D+01 0.052186 0.120162 Vib (V=0) 10 0.109545D+01 0.039591 0.091161 Vib (V=0) 11 0.106133D+01 0.025849 0.059520 Vib (V=0) 12 0.105334D+01 0.022570 0.051970 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.996408D+06 5.998437 13.811913 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000047522 -0.000008461 -0.000013272 2 6 0.000011832 -0.000000118 0.000003854 3 6 0.000001700 0.000011873 -0.000016517 4 6 -0.000052771 0.000010369 0.000014938 5 1 -0.000005299 0.000003641 0.000009737 6 1 0.000010134 -0.000007265 0.000000333 7 6 0.000035315 -0.000021061 0.000011217 8 1 -0.000011406 -0.000001483 -0.000004694 9 6 -0.000006512 0.000024314 0.000011515 10 1 0.000007627 0.000002415 -0.000003530 11 1 -0.000005498 -0.000001874 -0.000006468 12 1 0.000011346 0.000008526 -0.000002873 13 6 0.000035141 0.000023833 -0.000001463 14 1 -0.000002492 -0.000000884 0.000004042 15 1 0.000005174 0.000000683 0.000008173 16 6 -0.000007115 -0.000043724 -0.000012758 17 1 -0.000000085 -0.000006119 0.000000489 18 1 -0.000016030 0.000001139 -0.000002714 19 6 -0.000057709 0.000001159 0.000035183 20 6 0.000001653 0.000006671 0.000012308 21 8 0.000004997 -0.000057245 -0.000018822 22 8 -0.000018961 0.000065368 -0.000012009 23 8 0.000011439 -0.000011756 -0.000016669 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065368 RMS 0.000020030 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 --- 0.00134 0.00427 0.00572 0.01030 0.01196 Eigenvalues --- 0.01432 0.01470 0.02788 0.03885 0.04074 Eigenvalues --- 0.04528 0.04785 0.04827 0.04969 0.05057 Eigenvalues --- 0.05145 0.05201 0.05330 0.05689 0.05908 Eigenvalues --- 0.06256 0.06980 0.07846 0.09383 0.11375 Eigenvalues --- 0.11573 0.13565 0.13792 0.13965 0.15761 Eigenvalues --- 0.18068 0.20499 0.22492 0.22936 0.25694 Eigenvalues --- 0.25755 0.26012 0.26546 0.32978 0.41932 Eigenvalues --- 0.43317 0.43821 0.56567 0.63609 0.63641 Eigenvalues --- 0.66005 0.73639 0.75183 0.80505 0.80969 Eigenvalues --- 0.81509 0.81792 0.83407 0.83509 0.83557 Eigenvalues --- 0.89403 0.90339 0.96384 0.97988 0.99075 Eigenvalues --- 1.62170 2.24594 2.38281 Angle between quadratic step and forces= 70.66 degrees. Linear search not attempted -- first point. TrRot= 0.000008 0.000013 -0.000012 0.000000 0.000006 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.87867 0.00005 0.00000 0.00008 0.00010 -1.87856 Y1 1.26995 -0.00001 0.00000 -0.00015 -0.00014 1.26981 Z1 2.75428 -0.00001 0.00000 0.00010 0.00010 2.75439 X2 -2.02956 0.00001 0.00000 -0.00004 -0.00003 -2.02959 Y2 2.43699 0.00000 0.00000 -0.00002 0.00000 2.43698 Z2 0.16998 0.00000 0.00000 0.00017 0.00018 0.17016 X3 -2.02908 0.00000 0.00000 -0.00004 -0.00003 -2.02911 Y3 -2.43733 0.00001 0.00000 0.00000 0.00001 -2.43732 Z3 0.17048 -0.00002 0.00000 -0.00006 -0.00006 0.17042 X4 -1.87800 -0.00005 0.00000 -0.00033 -0.00031 -1.87831 Y4 -1.26971 0.00001 0.00000 -0.00015 -0.00013 -1.26984 Z4 2.75446 0.00001 0.00000 0.00006 0.00006 2.75452 X5 -1.79135 -0.00001 0.00000 -0.00001 0.00002 -1.79132 Y5 2.48598 0.00000 0.00000 -0.00024 -0.00022 2.48576 Z5 4.42306 0.00001 0.00000 0.00021 0.00021 4.42327 X6 -1.79070 0.00001 0.00000 -0.00016 -0.00013 -1.79083 Y6 -2.48528 -0.00001 0.00000 -0.00032 -0.00031 -2.48559 Z6 4.42360 0.00000 0.00000 -0.00006 -0.00006 4.42354 X7 0.19443 0.00004 0.00000 -0.00001 -0.00002 0.19442 Y7 1.46314 -0.00002 0.00000 0.00008 0.00009 1.46323 Z7 -1.42006 0.00001 0.00000 0.00019 0.00017 -1.41989 X8 0.05075 -0.00001 0.00000 -0.00021 -0.00022 0.05053 Y8 2.23325 0.00000 0.00000 0.00010 0.00011 2.23337 Z8 -3.38886 0.00000 0.00000 0.00018 0.00017 -3.38869 X9 0.19476 -0.00001 0.00000 -0.00005 -0.00005 0.19471 Y9 -1.46346 0.00002 0.00000 0.00016 0.00017 -1.46329 Z9 -1.41983 0.00001 0.00000 0.00011 0.00009 -1.41973 X10 0.05082 0.00001 0.00000 0.00017 0.00016 0.05097 Y10 -2.23395 0.00000 0.00000 0.00027 0.00028 -2.23367 Z10 -3.38847 0.00000 0.00000 0.00003 0.00001 -3.38845 X11 -2.01162 -0.00001 0.00000 -0.00005 -0.00004 -2.01166 Y11 -4.54893 0.00000 0.00000 -0.00002 0.00000 -4.54893 Z11 0.24394 -0.00001 0.00000 -0.00030 -0.00030 0.24364 X12 -2.01264 0.00001 0.00000 0.00006 0.00007 -2.01257 Y12 4.54860 0.00001 0.00000 0.00000 0.00001 4.54861 Z12 0.24294 0.00000 0.00000 0.00021 0.00021 0.24315 X13 -4.44832 0.00004 0.00000 -0.00002 -0.00002 -4.44833 Y13 -1.44270 0.00002 0.00000 0.00000 0.00001 -1.44268 Z13 -1.09187 0.00000 0.00000 0.00010 0.00012 -1.09176 X14 -4.56617 0.00000 0.00000 -0.00049 -0.00050 -4.56667 Y14 -2.18045 0.00000 0.00000 -0.00031 -0.00029 -2.18074 Z14 -3.07064 0.00000 0.00000 0.00026 0.00027 -3.07037 X15 -6.12612 0.00001 0.00000 0.00017 0.00018 -6.12594 Y15 -2.17614 0.00000 0.00000 0.00023 0.00025 -2.17589 Z15 -0.03326 0.00001 0.00000 0.00061 0.00064 -0.03262 X16 -4.44872 -0.00001 0.00000 0.00009 0.00009 -4.44862 Y16 1.44181 -0.00004 0.00000 -0.00009 -0.00008 1.44173 Z16 -1.09173 -0.00001 0.00000 -0.00020 -0.00018 -1.09191 X17 -4.56774 0.00000 0.00000 0.00064 0.00063 -4.56711 Y17 2.17991 -0.00001 0.00000 -0.00038 -0.00037 2.17955 Z17 -3.07027 0.00000 0.00000 -0.00034 -0.00033 -3.07060 X18 -6.12614 -0.00002 0.00000 -0.00025 -0.00024 -6.12638 Y18 2.17457 0.00000 0.00000 0.00013 0.00014 2.17471 Z18 -0.03205 0.00000 0.00000 -0.00084 -0.00081 -0.03286 X19 2.74710 -0.00006 0.00000 -0.00010 -0.00010 2.74700 Y19 2.15941 0.00000 0.00000 0.00004 0.00005 2.15946 Z19 -0.34548 0.00004 0.00000 0.00013 0.00010 -0.34538 X20 2.74749 0.00000 0.00000 -0.00006 -0.00005 2.74743 Y20 -2.15910 0.00001 0.00000 0.00019 0.00020 -2.15890 Z20 -0.34519 0.00001 0.00000 0.00007 0.00004 -0.34514 X21 3.78222 0.00000 0.00000 0.00038 0.00039 3.78261 Y21 4.17557 -0.00006 0.00000 -0.00015 -0.00014 4.17543 Z21 0.07538 -0.00002 0.00000 -0.00036 -0.00039 0.07499 X22 3.78346 -0.00002 0.00000 -0.00002 -0.00001 3.78345 Y22 -4.17487 0.00007 0.00000 0.00025 0.00026 -4.17462 Z22 0.07548 -0.00001 0.00000 0.00000 -0.00004 0.07544 X23 4.16711 0.00001 0.00000 0.00008 0.00009 4.16720 Y23 0.00037 -0.00001 0.00000 0.00007 0.00008 0.00045 Z23 0.20410 -0.00002 0.00000 -0.00017 -0.00021 0.20390 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000811 0.001800 YES RMS Displacement 0.000231 0.001200 YES Predicted change in Energy=-5.306743D-08 Optimization completed. -- Stationary point found. 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HARRISON Job cpu time: 0 days 0 hours 0 minutes 40.0 seconds. File lengths (MBytes): RWF= 38 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 05 23:13:27 2013.