Entering Link 1 = C:\G09W\l1.exe PID= 4276. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 07-Dec-2012 ****************************************** %chk=\\ic.ac.uk\homes\ll4010\Courses\Year 3\Labs\Computational\Module 3\Diels Al der\EXO_PRODUCT_FREQ.chk ---------------------------- # 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=2/1,2,3; 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 ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.41127 -1.143 -0.19677 C 0.08782 -0.77463 -0.82578 C 0.08782 0.77463 -0.82578 C 1.41127 1.143 -0.19677 O 2.14629 0. 0.13331 H 0.0564 -1.18155 -1.86979 H 0.0564 1.18154 -1.8698 O 1.94983 2.20872 0.05283 O 1.94984 -2.20871 0.05283 C -1.028 0.7627 1.40571 C -1.12292 1.28945 -0.03298 C -2.34285 0.67203 -0.66052 C -2.34285 -0.67204 -0.66052 C -1.12292 -1.28945 -0.03298 H -1.89623 1.15167 1.99517 H -1.1503 2.40715 -0.04732 H -3.13336 1.31612 -1.05445 H -3.13336 -1.31613 -1.05445 H -1.1503 -2.40715 -0.04731 H -0.09226 1.15361 1.88261 C -1.028 -0.76269 1.40571 H -1.89621 -1.15167 1.99518 H -0.09224 -1.15359 1.88261 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 1.411270 -1.143001 -0.196774 2 6 0 0.087819 -0.774631 -0.825778 3 6 0 0.087818 0.774629 -0.825779 4 6 0 1.411267 1.143003 -0.196772 5 8 0 2.146287 0.000001 0.133309 6 1 0 0.056396 -1.181545 -1.869793 7 1 0 0.056398 1.181540 -1.869796 8 8 0 1.949831 2.208716 0.052827 9 8 0 1.949835 -2.208713 0.052828 10 6 0 -1.028004 0.762698 1.405706 11 6 0 -1.122922 1.289449 -0.032984 12 6 0 -2.342847 0.672033 -0.660523 13 6 0 -2.342846 -0.672040 -0.660520 14 6 0 -1.122919 -1.289451 -0.032979 15 1 0 -1.896225 1.151665 1.995169 16 1 0 -1.150300 2.407150 -0.047319 17 1 0 -3.133362 1.316118 -1.054453 18 1 0 -3.133360 -1.316129 -1.054447 19 1 0 -1.150295 -2.407151 -0.047309 20 1 0 -0.092260 1.153606 1.882611 21 6 0 -1.027997 -0.762694 1.405709 22 1 0 -1.896208 -1.151666 1.995181 23 1 0 -0.092244 -1.153591 1.882606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510915 0.000000 3 C 2.413395 1.549260 0.000000 4 C 2.286004 2.413397 1.510916 0.000000 5 O 1.398449 2.399415 2.399415 1.398450 0.000000 6 H 2.153175 1.120952 2.217559 3.168312 3.126678 7 H 3.168307 2.217559 1.120953 2.153175 3.126676 8 O 3.403874 3.624830 2.509113 1.219875 2.218895 9 O 1.219875 2.509112 3.624829 3.403874 2.218893 10 C 3.485640 2.930523 2.494940 2.943231 3.503830 11 C 3.516500 2.520881 1.536052 2.543696 3.518246 12 C 4.195570 2.833423 2.438436 3.811856 4.608050 13 C 3.811857 2.438435 2.833424 4.195570 4.608049 14 C 2.543696 1.536052 2.520881 3.516498 3.518245 15 H 4.583626 3.950290 3.469341 3.967894 4.597255 16 H 4.380360 3.501809 2.191817 2.860425 4.085888 17 H 5.237992 3.847016 3.274371 4.628092 5.569348 18 H 4.628092 3.274371 3.847018 5.237993 5.569348 19 H 2.860425 2.191817 3.501809 4.380358 4.085885 20 H 3.443668 3.329549 2.740698 2.566036 3.066261 21 C 2.943231 2.494939 2.930519 3.485633 3.503824 22 H 3.967890 3.469341 3.950289 4.583618 4.597246 23 H 2.566026 2.740689 3.329535 3.443647 3.066241 6 7 8 9 10 6 H 0.000000 7 H 2.363085 0.000000 8 O 4.333063 2.887327 0.000000 9 O 2.887327 4.333059 4.417429 0.000000 10 C 3.960416 3.475668 3.576136 4.418946 0.000000 11 C 3.297040 2.185479 3.208462 4.656859 1.535026 12 C 3.264116 2.734651 4.614905 5.218686 2.450782 13 C 2.734648 3.264120 5.218687 4.614904 2.838410 14 C 2.185478 3.297041 4.656858 3.208461 2.508015 15 H 4.918793 4.330310 4.436462 5.464157 1.119183 16 H 4.201935 2.505925 3.108089 5.561210 2.197831 17 H 4.132512 3.295067 5.278414 6.284059 3.284994 18 H 3.295064 4.132517 6.284061 5.278412 3.847908 19 H 2.505925 4.201936 5.561208 3.108088 3.489148 20 H 4.422167 3.755454 2.937942 4.338600 1.120654 21 C 3.475667 3.960416 4.418940 3.576135 1.525392 22 H 4.330309 4.918797 5.464149 4.436455 2.183128 23 H 3.755446 4.422155 4.338579 2.937934 2.185233 11 12 13 14 15 11 C 0.000000 12 C 1.504402 0.000000 13 C 2.393628 1.344073 0.000000 14 C 2.578900 2.393628 1.504402 0.000000 15 H 2.174945 2.735364 3.252392 3.266563 0.000000 16 H 1.118128 2.192902 3.358510 3.696730 2.510857 17 H 2.255212 1.093133 2.175516 3.445908 3.295110 18 H 3.445908 2.175517 1.093134 2.255212 4.113474 19 H 3.696729 3.358509 2.192901 1.118127 4.170527 20 H 2.179500 3.429954 3.855598 3.271127 1.807474 21 C 2.508015 2.838413 2.450785 1.535026 2.183129 22 H 3.266568 3.252403 2.735375 2.174947 2.303331 23 H 3.271120 3.855596 3.429955 2.179499 2.929372 16 17 18 19 20 16 H 0.000000 17 H 2.477338 0.000000 18 H 4.337008 2.632247 0.000000 19 H 4.814301 4.337007 2.477338 0.000000 20 H 2.532874 4.230964 4.896345 4.186051 0.000000 21 C 3.489149 3.847911 3.284998 2.197830 2.185233 22 H 4.170534 4.113487 3.295121 2.510855 2.929365 23 H 4.186045 4.896343 4.230967 2.532875 2.307197 21 22 23 21 C 0.000000 22 H 1.119181 0.000000 23 H 1.120654 1.807474 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 1.411270 -1.143001 -0.196774 2 6 0 0.087819 -0.774631 -0.825778 3 6 0 0.087818 0.774629 -0.825779 4 6 0 1.411267 1.143003 -0.196772 5 8 0 2.146287 0.000001 0.133309 6 1 0 0.056396 -1.181545 -1.869793 7 1 0 0.056398 1.181540 -1.869796 8 8 0 1.949831 2.208716 0.052827 9 8 0 1.949835 -2.208713 0.052828 10 6 0 -1.028004 0.762698 1.405706 11 6 0 -1.122922 1.289449 -0.032984 12 6 0 -2.342847 0.672033 -0.660523 13 6 0 -2.342846 -0.672040 -0.660520 14 6 0 -1.122919 -1.289451 -0.032979 15 1 0 -1.896225 1.151665 1.995169 16 1 0 -1.150300 2.407150 -0.047319 17 1 0 -3.133362 1.316118 -1.054453 18 1 0 -3.133360 -1.316129 -1.054447 19 1 0 -1.150295 -2.407151 -0.047309 20 1 0 -0.092260 1.153606 1.882611 21 6 0 -1.027997 -0.762694 1.405709 22 1 0 -1.896208 -1.151666 1.995181 23 1 0 -0.092244 -1.153591 1.882606 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2962201 0.9031772 0.6743851 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.3760052374 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Simple Huckel Guess. Initial guess 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 of the initial guess is 1-A. 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.159909367084 A.U. after 15 cycles Convg = 0.2732D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=2.60D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.85D-02 Max=1.75D-01 LinEq1: Iter= 2 NonCon= 72 RMS=2.84D-03 Max=2.38D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.01D-04 Max=4.26D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.14D-04 Max=1.10D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.48D-05 Max=2.33D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.52D-06 Max=3.73D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.10D-07 Max=6.53D-06 LinEq1: Iter= 8 NonCon= 3 RMS=1.00D-07 Max=6.26D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.17D-08 Max=7.12D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.23D-09 Max=6.34D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.87 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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 -- -1.59345 -1.48295 -1.45387 -1.37370 -1.21543 Alpha occ. eigenvalues -- -1.21102 -1.17973 -0.97502 -0.90161 -0.87240 Alpha occ. eigenvalues -- -0.84117 -0.79482 -0.69156 -0.68125 -0.66653 Alpha occ. eigenvalues -- -0.66011 -0.63042 -0.59975 -0.58577 -0.56733 Alpha occ. eigenvalues -- -0.55268 -0.54985 -0.53139 -0.51673 -0.51228 Alpha occ. eigenvalues -- -0.50697 -0.48910 -0.46004 -0.44735 -0.44300 Alpha occ. eigenvalues -- -0.43111 -0.42944 -0.41800 -0.38788 Alpha virt. eigenvalues -- 0.00602 0.01997 0.03490 0.05510 0.07888 Alpha virt. eigenvalues -- 0.08989 0.09106 0.10257 0.11278 0.12026 Alpha virt. eigenvalues -- 0.12498 0.12502 0.12752 0.13202 0.13349 Alpha virt. eigenvalues -- 0.13557 0.14483 0.14961 0.15744 0.16063 Alpha virt. eigenvalues -- 0.16074 0.16578 0.16663 0.17933 0.18794 Alpha virt. eigenvalues -- 0.19313 0.21988 0.22410 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.694765 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.136913 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.136913 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.694765 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 6.249341 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857643 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 H 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 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 0.857642 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.254955 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.254955 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.164485 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.066972 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.163550 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 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 4.163550 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.066972 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.901350 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.877486 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.854440 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854440 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 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 H 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 0.877486 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.902770 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.164485 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.901350 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.902770 Mulliken atomic charges: 1 1 C 0.305235 2 C -0.136913 3 C -0.136913 4 C 0.305235 5 O -0.249341 6 H 0.142357 7 H 0.142358 8 O -0.254955 9 O -0.254955 10 C -0.164485 11 C -0.066972 12 C -0.163550 13 C -0.163550 14 C -0.066972 15 H 0.098650 16 H 0.122514 17 H 0.145560 18 H 0.145560 19 H 0.122514 20 H 0.097230 21 C -0.164485 22 H 0.098650 23 H 0.097230 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.305235 2 C 0.005444 3 C 0.005444 4 C 0.305235 5 O -0.249341 8 O -0.254955 9 O -0.254955 10 C 0.031395 11 C 0.055541 12 C -0.017990 13 C -0.017990 14 C 0.055541 21 C 0.031395 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 1.132362 2 C -0.163220 3 C -0.163219 4 C 1.132362 5 O -0.907901 6 H 0.091414 7 H 0.091414 8 O -0.714190 9 O -0.714191 10 C -0.061426 11 C 0.035757 12 C -0.149181 13 C -0.149181 14 C 0.035757 15 H 0.046332 16 H 0.064862 17 H 0.129788 18 H 0.129788 19 H 0.064862 20 H 0.041461 21 C -0.061426 22 H 0.046332 23 H 0.041461 Sum of APT charges= 0.00002 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.132362 2 C -0.071806 3 C -0.071805 4 C 1.132362 5 O -0.907901 6 H 0.000000 7 H 0.000000 8 O -0.714190 9 O -0.714191 10 C 0.026367 11 C 0.100619 12 C -0.019393 13 C -0.019393 14 C 0.100619 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 C 0.026367 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00002 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.9904 Y= 0.0000 Z= -1.6543 Tot= 5.2574 N-N= 4.753760052374D+02 E-N=-8.523617028962D+02 KE=-4.740268535732D+01 Exact polarizability: 81.396 0.000 110.532 10.205 0.000 56.687 Approx polarizability: 55.285 0.000 94.381 8.915 0.000 39.331 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.0529 -3.6801 -2.6741 -0.0027 0.0783 0.1078 Low frequencies --- 70.5941 148.5891 168.7375 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 -- 70.5940 148.5891 168.7375 Red. masses -- 5.1779 10.9927 6.0690 Frc consts -- 0.0152 0.1430 0.1018 IR Inten -- 0.1452 4.1154 1.9416 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 -0.09 0.02 0.00 0.06 -0.07 0.00 0.02 2 6 -0.02 -0.03 0.02 0.00 0.00 0.12 0.00 0.00 -0.15 3 6 0.02 -0.03 -0.02 0.00 0.00 0.12 0.00 0.00 -0.15 4 6 -0.03 -0.05 0.09 0.02 0.00 0.06 -0.07 0.00 0.02 5 8 0.00 -0.06 0.00 -0.13 0.00 0.39 -0.22 0.00 0.35 6 1 -0.12 -0.06 0.03 0.00 0.02 0.11 0.03 -0.03 -0.13 7 1 0.12 -0.06 -0.03 0.00 -0.02 0.11 0.03 0.03 -0.13 8 8 -0.08 -0.06 0.25 0.23 0.00 -0.39 -0.08 0.01 -0.01 9 8 0.08 -0.06 -0.25 0.23 0.00 -0.39 -0.08 -0.01 -0.01 10 6 -0.07 0.19 -0.07 -0.17 0.00 0.06 0.24 0.00 -0.08 11 6 -0.03 0.03 -0.13 -0.04 0.00 0.05 0.05 0.00 -0.07 12 6 -0.01 -0.06 -0.09 0.01 0.00 -0.05 -0.02 0.00 0.08 13 6 0.01 -0.06 0.09 0.01 0.00 -0.05 -0.02 0.00 0.08 14 6 0.03 0.03 0.13 -0.04 0.00 0.05 0.05 0.00 -0.07 15 1 -0.14 0.17 -0.16 -0.23 0.00 -0.02 0.32 0.00 0.04 16 1 -0.06 0.03 -0.26 -0.04 0.00 0.05 0.04 0.00 -0.08 17 1 -0.01 -0.12 -0.17 0.04 0.00 -0.12 -0.08 0.00 0.18 18 1 0.01 -0.12 0.17 0.04 0.00 -0.12 -0.08 0.00 0.18 19 1 0.06 0.03 0.26 -0.04 0.00 0.05 0.04 0.00 -0.08 20 1 -0.13 0.32 -0.05 -0.21 -0.01 0.14 0.30 0.00 -0.20 21 6 0.07 0.19 0.07 -0.17 0.00 0.06 0.24 0.00 -0.08 22 1 0.14 0.17 0.16 -0.23 0.00 -0.02 0.32 0.00 0.04 23 1 0.13 0.32 0.05 -0.21 0.01 0.14 0.30 0.00 -0.20 4 5 6 A A A Frequencies -- 195.7863 267.1516 343.3579 Red. masses -- 3.1507 2.4066 5.6586 Frc consts -- 0.0712 0.1012 0.3931 IR Inten -- 1.4271 0.6776 11.1426 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.04 -0.02 0.04 -0.02 0.01 -0.01 0.01 2 6 0.00 -0.09 0.06 0.00 0.07 0.00 -0.01 -0.01 -0.03 3 6 0.00 -0.09 -0.06 0.00 0.07 0.00 -0.01 0.01 -0.03 4 6 -0.03 -0.02 -0.04 0.02 0.04 0.02 0.01 0.01 0.01 5 8 0.00 0.02 0.00 0.00 0.01 0.00 -0.02 0.00 -0.03 6 1 0.02 -0.16 0.08 -0.03 0.09 -0.01 0.06 0.01 -0.04 7 1 -0.02 -0.16 -0.08 0.03 0.09 0.01 0.06 -0.01 -0.04 8 8 -0.17 0.03 0.05 0.11 0.00 0.03 0.26 -0.13 0.10 9 8 0.17 0.03 -0.05 -0.11 0.00 -0.03 0.26 0.13 0.10 10 6 0.16 -0.01 -0.01 0.13 0.02 -0.02 -0.03 0.00 -0.11 11 6 0.07 0.00 -0.01 -0.05 -0.02 -0.03 -0.07 0.00 -0.11 12 6 0.02 0.08 0.03 -0.02 -0.12 0.01 -0.20 0.00 0.12 13 6 -0.02 0.08 -0.03 0.02 -0.12 -0.01 -0.20 0.00 0.12 14 6 -0.07 0.00 0.01 0.05 -0.02 0.03 -0.07 0.00 -0.11 15 1 0.34 0.19 0.11 0.35 0.21 0.16 -0.02 0.00 -0.08 16 1 0.16 0.00 -0.01 -0.17 -0.02 -0.05 -0.09 0.00 -0.15 17 1 0.05 0.13 0.06 -0.06 -0.17 0.01 -0.33 0.00 0.39 18 1 -0.05 0.13 -0.06 0.06 -0.17 -0.01 -0.33 0.00 0.39 19 1 -0.16 0.00 0.01 0.17 -0.02 0.05 -0.09 0.00 -0.15 20 1 0.32 -0.20 -0.16 0.32 -0.14 -0.24 -0.02 0.00 -0.13 21 6 -0.16 -0.01 0.01 -0.13 0.02 0.02 -0.03 0.00 -0.11 22 1 -0.34 0.19 -0.11 -0.35 0.21 -0.16 -0.02 0.00 -0.08 23 1 -0.32 -0.20 0.16 -0.32 -0.14 0.24 -0.02 0.00 -0.13 7 8 9 A A A Frequencies -- 386.4781 404.8632 451.0470 Red. masses -- 3.5946 2.8586 4.6300 Frc consts -- 0.3163 0.2761 0.5550 IR Inten -- 0.1002 5.9595 9.2149 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.07 0.04 0.07 0.01 0.00 0.04 0.01 0.17 2 6 -0.07 0.02 0.06 0.08 0.02 -0.04 0.02 0.01 0.16 3 6 0.07 0.02 -0.06 0.08 -0.02 -0.04 0.02 -0.01 0.16 4 6 0.05 0.07 -0.04 0.07 -0.01 0.00 0.04 -0.01 0.17 5 8 0.00 0.05 0.00 0.09 0.00 0.05 0.19 0.00 -0.02 6 1 -0.09 -0.04 0.08 0.11 0.00 -0.04 0.20 0.03 0.14 7 1 0.09 -0.04 -0.08 0.11 0.00 -0.04 0.20 -0.03 0.14 8 8 0.05 0.06 0.05 -0.09 0.07 -0.03 -0.06 0.10 -0.08 9 8 -0.05 0.06 -0.05 -0.09 -0.07 -0.03 -0.06 -0.10 -0.08 10 6 0.00 -0.14 -0.06 -0.11 0.00 -0.04 0.10 0.00 -0.09 11 6 0.08 -0.05 -0.07 0.08 0.00 -0.06 -0.12 0.00 -0.07 12 6 0.12 0.01 -0.19 -0.02 0.00 0.14 -0.13 0.00 -0.04 13 6 -0.12 0.01 0.19 -0.02 0.00 0.14 -0.13 0.00 -0.04 14 6 -0.08 -0.05 0.07 0.08 0.00 -0.06 -0.12 0.00 -0.07 15 1 -0.04 -0.12 -0.14 -0.25 -0.01 -0.22 0.26 0.02 0.13 16 1 0.07 -0.04 0.05 0.13 0.00 -0.10 -0.16 0.00 -0.11 17 1 0.29 0.04 -0.47 -0.16 0.00 0.42 -0.16 0.00 0.00 18 1 -0.29 0.04 0.47 -0.16 0.00 0.42 -0.16 0.00 0.00 19 1 -0.07 -0.04 -0.05 0.13 0.00 -0.10 -0.16 0.00 -0.11 20 1 -0.02 -0.13 -0.02 -0.22 0.02 0.14 0.23 -0.02 -0.30 21 6 0.00 -0.14 0.06 -0.11 0.00 -0.04 0.10 0.00 -0.09 22 1 0.04 -0.12 0.14 -0.25 0.01 -0.22 0.26 -0.02 0.13 23 1 0.02 -0.13 0.02 -0.22 -0.02 0.14 0.23 0.02 -0.30 10 11 12 A A A Frequencies -- 504.2802 585.7042 629.4574 Red. masses -- 3.7717 4.3110 4.7676 Frc consts -- 0.5651 0.8713 1.1130 IR Inten -- 6.0191 7.6512 0.0020 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.09 0.19 -0.11 0.02 -0.14 -0.11 -0.04 0.22 2 6 0.01 -0.05 0.13 -0.13 -0.06 -0.06 0.00 0.08 -0.01 3 6 -0.01 -0.05 -0.13 0.13 -0.06 0.06 0.00 0.08 0.01 4 6 0.02 0.09 -0.19 0.11 0.02 0.14 0.11 -0.04 -0.22 5 8 0.00 0.09 0.00 0.00 -0.02 0.00 0.00 -0.05 0.00 6 1 0.14 -0.23 0.19 -0.29 -0.01 -0.07 0.26 0.14 -0.03 7 1 -0.14 -0.23 -0.19 0.29 -0.01 0.07 -0.26 0.14 0.03 8 8 0.10 -0.02 0.11 0.01 0.13 -0.02 -0.07 -0.01 0.04 9 8 -0.10 -0.02 -0.11 -0.01 0.13 0.02 0.07 -0.01 -0.04 10 6 -0.03 -0.01 -0.02 0.02 0.07 0.03 0.00 0.12 0.15 11 6 0.05 -0.03 -0.03 0.16 -0.09 -0.01 0.02 0.00 0.14 12 6 -0.05 -0.01 0.13 0.08 -0.10 0.12 0.13 -0.13 -0.01 13 6 0.05 -0.01 -0.13 -0.08 -0.10 -0.12 -0.13 -0.13 0.01 14 6 -0.05 -0.03 0.03 -0.16 -0.09 0.01 -0.02 0.00 -0.14 15 1 -0.14 -0.05 -0.15 -0.10 0.09 -0.15 0.00 0.06 0.18 16 1 0.09 -0.03 -0.05 0.15 -0.08 -0.14 -0.13 0.00 0.08 17 1 -0.17 0.02 0.40 0.07 0.02 0.34 0.28 -0.06 -0.23 18 1 0.17 0.02 -0.40 -0.07 0.02 -0.34 -0.28 -0.06 0.23 19 1 -0.09 -0.03 0.05 -0.15 -0.08 0.14 0.13 0.00 -0.08 20 1 -0.11 0.05 0.09 -0.08 0.09 0.20 -0.01 0.08 0.21 21 6 0.03 -0.01 0.02 -0.02 0.07 -0.03 0.00 0.12 -0.15 22 1 0.14 -0.05 0.15 0.10 0.09 0.15 0.00 0.06 -0.18 23 1 0.11 0.05 -0.09 0.08 0.09 -0.20 0.01 0.08 -0.21 13 14 15 A A A Frequencies -- 651.6549 652.7707 692.2528 Red. masses -- 4.8625 7.2640 12.0568 Frc consts -- 1.2166 1.8237 3.4042 IR Inten -- 5.6278 10.3241 1.7059 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.10 -0.07 -0.20 -0.09 0.22 0.11 -0.36 -0.13 2 6 0.09 -0.20 -0.07 -0.04 -0.04 0.08 0.10 -0.06 0.05 3 6 -0.09 -0.20 0.07 -0.04 0.04 0.08 0.10 0.06 0.05 4 6 -0.17 0.10 0.07 -0.20 0.09 0.22 0.11 0.36 -0.13 5 8 0.00 0.16 0.00 -0.18 0.00 -0.21 -0.33 0.00 -0.08 6 1 0.18 -0.25 -0.04 0.17 0.08 0.03 -0.10 0.12 -0.01 7 1 -0.18 -0.25 0.04 0.17 -0.08 0.03 -0.10 -0.12 -0.01 8 8 0.11 -0.03 0.02 0.04 0.04 -0.05 0.10 0.39 0.09 9 8 -0.11 -0.03 -0.02 0.04 -0.04 -0.05 0.10 -0.39 0.09 10 6 0.01 0.10 0.12 0.02 0.02 -0.14 -0.01 -0.01 0.04 11 6 0.01 -0.06 0.09 0.08 0.22 -0.05 -0.03 -0.09 0.00 12 6 0.07 0.00 -0.05 0.19 0.00 0.08 -0.08 0.00 -0.03 13 6 -0.07 0.00 0.05 0.19 0.00 0.08 -0.08 0.00 -0.03 14 6 -0.01 -0.06 -0.09 0.08 -0.22 -0.05 -0.03 0.09 0.00 15 1 0.06 0.10 0.18 -0.11 -0.10 -0.23 0.07 0.06 0.10 16 1 0.13 -0.05 -0.04 0.09 0.21 -0.06 -0.09 -0.09 0.01 17 1 0.25 0.07 -0.29 0.02 -0.13 0.19 -0.08 0.05 0.05 18 1 -0.25 0.07 0.29 0.02 0.13 0.19 -0.08 -0.05 0.05 19 1 -0.13 -0.05 0.04 0.09 -0.21 -0.06 -0.09 0.09 0.01 20 1 0.03 0.06 0.12 -0.08 0.01 0.06 0.06 -0.02 -0.07 21 6 -0.01 0.10 -0.12 0.02 -0.02 -0.14 -0.01 0.01 0.04 22 1 -0.06 0.10 -0.18 -0.11 0.10 -0.23 0.07 -0.06 0.10 23 1 -0.03 0.06 -0.12 -0.08 -0.01 0.06 0.06 0.02 -0.07 16 17 18 A A A Frequencies -- 733.5462 805.1140 826.3129 Red. masses -- 5.1038 5.1748 1.3176 Frc consts -- 1.6181 1.9763 0.5301 IR Inten -- 7.1655 6.6395 26.1012 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.02 -0.20 0.22 -0.02 -0.08 0.02 -0.01 -0.01 2 6 -0.06 -0.02 0.13 0.03 0.18 0.16 -0.01 0.00 0.00 3 6 -0.06 0.02 0.13 -0.03 0.18 -0.16 -0.01 0.00 0.00 4 6 0.12 -0.02 -0.20 -0.22 -0.02 0.08 0.02 0.01 -0.01 5 8 0.03 0.00 0.12 0.00 0.06 0.00 0.02 0.00 0.01 6 1 -0.24 0.17 0.05 -0.06 0.18 0.15 -0.01 0.01 0.00 7 1 -0.24 -0.17 0.05 0.06 0.18 -0.15 -0.01 -0.01 0.00 8 8 -0.03 0.00 0.04 -0.02 -0.12 -0.05 0.01 0.02 0.01 9 8 -0.03 0.00 0.04 0.02 -0.12 0.05 0.01 -0.02 0.01 10 6 -0.05 0.02 -0.12 0.06 -0.01 -0.02 0.06 0.00 -0.04 11 6 -0.06 0.25 0.02 0.11 0.04 -0.01 -0.02 0.02 0.01 12 6 0.08 0.01 0.05 0.14 -0.09 0.07 -0.05 0.00 0.06 13 6 0.08 -0.01 0.05 -0.14 -0.09 -0.07 -0.05 0.00 0.06 14 6 -0.06 -0.25 0.02 -0.11 0.04 0.01 -0.02 -0.02 0.01 15 1 0.12 0.02 0.11 -0.13 0.01 -0.29 -0.19 -0.23 -0.22 16 1 -0.11 0.24 -0.01 -0.08 0.04 0.07 -0.05 0.02 -0.02 17 1 -0.04 -0.16 0.01 0.20 0.05 0.14 0.20 0.00 -0.45 18 1 -0.04 0.16 0.01 -0.20 0.05 -0.14 0.20 0.00 -0.45 19 1 -0.11 -0.24 -0.01 0.08 0.04 -0.07 -0.05 -0.02 -0.02 20 1 0.11 -0.16 -0.25 -0.09 -0.03 0.27 -0.16 0.20 0.19 21 6 -0.05 -0.02 -0.12 -0.06 -0.01 0.02 0.06 0.00 -0.04 22 1 0.12 -0.02 0.11 0.13 0.01 0.29 -0.19 0.23 -0.22 23 1 0.11 0.16 -0.25 0.09 -0.03 -0.27 -0.16 -0.20 0.19 19 20 21 A A A Frequencies -- 853.6088 961.0385 971.7030 Red. masses -- 1.5193 2.8231 1.6974 Frc consts -- 0.6523 1.5362 0.9443 IR Inten -- 21.0992 15.3940 0.4704 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.04 -0.02 0.02 -0.06 0.02 0.00 0.03 2 6 -0.02 0.00 0.07 0.03 0.10 0.18 0.01 0.00 -0.07 3 6 -0.02 0.00 0.07 0.03 -0.10 0.18 -0.01 0.00 0.07 4 6 0.01 -0.01 -0.04 -0.02 -0.02 -0.06 -0.02 0.00 -0.03 5 8 -0.01 0.00 0.01 -0.10 0.00 -0.02 0.00 0.04 0.00 6 1 -0.07 0.07 0.04 -0.02 0.35 0.06 0.09 0.14 -0.11 7 1 -0.07 -0.07 0.04 -0.02 -0.35 0.06 -0.09 0.14 0.11 8 8 -0.01 -0.02 0.00 -0.03 -0.06 0.00 -0.01 -0.02 0.00 9 8 -0.01 0.02 0.00 -0.03 0.06 0.00 0.01 -0.02 0.00 10 6 0.08 0.00 0.01 0.00 0.01 -0.04 -0.03 0.00 -0.03 11 6 0.00 -0.01 0.00 0.08 -0.10 -0.04 0.01 -0.02 0.00 12 6 0.01 0.00 -0.09 -0.03 0.00 0.03 0.10 0.00 -0.11 13 6 0.01 0.00 -0.09 -0.03 0.00 0.03 -0.10 0.00 0.11 14 6 0.00 0.01 0.00 0.08 0.10 -0.04 -0.01 -0.02 0.00 15 1 -0.17 -0.25 -0.18 0.04 0.16 -0.10 0.04 0.05 0.04 16 1 -0.07 -0.01 0.03 0.30 -0.09 -0.27 0.00 -0.02 0.01 17 1 -0.22 0.02 0.40 0.18 0.15 -0.13 -0.18 0.09 0.59 18 1 -0.22 -0.02 0.40 0.18 -0.15 -0.13 0.18 0.09 -0.59 19 1 -0.07 0.01 0.03 0.30 0.09 -0.27 0.00 -0.02 -0.01 20 1 -0.14 0.26 0.20 0.05 -0.09 -0.06 0.03 0.04 -0.16 21 6 0.08 0.00 0.01 0.00 -0.01 -0.04 0.03 0.00 0.03 22 1 -0.17 0.25 -0.18 0.04 -0.16 -0.10 -0.04 0.05 -0.04 23 1 -0.14 -0.26 0.20 0.05 0.09 -0.06 -0.03 0.04 0.16 22 23 24 A A A Frequencies -- 993.9093 1020.8684 1028.9556 Red. masses -- 1.9625 5.0606 1.5986 Frc consts -- 1.1423 3.1074 0.9972 IR Inten -- 0.6973 0.0743 0.1555 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.04 -0.01 0.01 0.04 0.00 0.00 0.02 2 6 0.03 0.02 -0.09 0.02 -0.10 -0.16 0.02 -0.01 -0.05 3 6 -0.03 0.02 0.09 -0.02 -0.10 0.16 -0.02 -0.01 0.05 4 6 -0.01 0.00 -0.04 0.01 0.01 -0.04 0.00 0.00 -0.02 5 8 0.00 0.03 0.00 0.00 0.04 0.00 0.00 0.01 0.00 6 1 0.17 0.31 -0.20 0.06 -0.23 -0.10 0.05 0.04 -0.07 7 1 -0.17 0.31 0.20 -0.06 -0.23 0.10 -0.05 0.04 0.07 8 8 -0.01 -0.02 0.00 0.00 0.00 0.01 0.00 0.00 0.00 9 8 0.01 -0.02 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 10 6 0.02 0.01 -0.11 0.00 -0.08 -0.12 0.12 0.00 0.01 11 6 0.01 -0.10 0.01 0.01 0.30 -0.01 0.02 0.02 0.00 12 6 -0.02 0.02 0.08 0.12 -0.11 0.11 -0.05 0.00 -0.07 13 6 0.02 0.02 -0.08 -0.12 -0.11 -0.11 0.05 0.00 0.07 14 6 -0.01 -0.10 -0.01 -0.01 0.30 0.01 -0.02 0.02 0.00 15 1 -0.04 0.17 -0.29 -0.04 -0.17 -0.11 -0.13 0.06 -0.36 16 1 0.02 -0.08 0.02 -0.02 0.28 -0.17 0.00 0.01 0.01 17 1 0.25 0.19 -0.21 0.16 -0.16 -0.08 -0.25 -0.18 0.02 18 1 -0.25 0.19 0.21 -0.16 -0.16 0.08 0.25 -0.18 -0.02 19 1 -0.02 -0.08 -0.02 0.02 0.28 0.17 0.00 0.01 -0.01 20 1 -0.02 0.12 -0.12 0.03 -0.19 -0.09 -0.08 -0.12 0.44 21 6 -0.02 0.01 0.11 0.00 -0.08 0.12 -0.12 0.00 -0.01 22 1 0.04 0.17 0.29 0.04 -0.17 0.11 0.13 0.06 0.36 23 1 0.02 0.12 0.12 -0.03 -0.19 0.09 0.08 -0.12 -0.44 25 26 27 A A A Frequencies -- 1036.9869 1083.3894 1087.0945 Red. masses -- 1.9602 1.8072 1.7801 Frc consts -- 1.2419 1.2497 1.2395 IR Inten -- 1.1330 4.9932 6.8007 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.03 -0.01 0.07 -0.01 -0.03 0.04 2 6 -0.02 -0.02 0.02 -0.07 0.01 -0.05 -0.09 0.09 -0.05 3 6 -0.02 0.02 0.02 0.07 0.01 0.05 -0.09 -0.09 -0.05 4 6 0.00 0.00 0.01 -0.03 -0.01 -0.07 -0.01 0.03 0.04 5 8 0.01 0.00 0.00 0.00 0.12 0.00 0.08 0.00 0.03 6 1 -0.21 -0.14 0.07 -0.49 0.28 -0.12 -0.42 0.24 -0.10 7 1 -0.21 0.14 0.07 0.49 0.28 0.12 -0.42 -0.24 -0.10 8 8 0.00 0.00 0.00 -0.02 -0.06 0.00 0.03 0.05 0.01 9 8 0.00 0.00 0.00 0.02 -0.06 0.00 0.03 -0.05 0.01 10 6 -0.01 -0.11 -0.14 -0.03 -0.01 0.06 0.01 0.02 0.01 11 6 0.03 -0.06 0.07 0.02 0.00 -0.04 0.01 0.03 0.01 12 6 0.00 0.01 0.00 -0.04 0.01 0.01 -0.02 0.02 -0.03 13 6 0.00 -0.01 0.00 0.04 0.01 -0.01 -0.02 -0.02 -0.03 14 6 0.03 0.06 0.07 -0.02 0.00 0.04 0.01 -0.03 0.01 15 1 -0.01 -0.09 -0.13 0.04 -0.06 0.17 0.00 0.03 -0.01 16 1 0.07 -0.05 0.51 0.15 0.00 -0.21 0.46 0.04 -0.07 17 1 0.10 0.17 0.08 -0.05 -0.09 -0.11 -0.06 0.01 0.01 18 1 0.10 -0.17 0.08 0.05 -0.09 0.11 -0.06 -0.01 0.01 19 1 0.07 0.05 0.51 -0.15 0.00 0.21 0.46 -0.04 -0.07 20 1 0.02 -0.21 -0.08 0.03 -0.10 0.03 0.00 -0.03 0.06 21 6 -0.01 0.11 -0.14 0.03 -0.01 -0.06 0.01 -0.02 0.01 22 1 -0.01 0.09 -0.13 -0.04 -0.06 -0.17 0.00 -0.03 -0.01 23 1 0.02 0.21 -0.08 -0.03 -0.10 -0.03 0.00 0.03 0.06 28 29 30 A A A Frequencies -- 1121.7561 1124.7470 1131.8358 Red. masses -- 1.3924 1.1538 1.1917 Frc consts -- 1.0323 0.8600 0.8995 IR Inten -- 4.0345 2.3753 0.1188 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.02 2 6 0.02 -0.01 0.00 0.03 0.04 0.00 0.01 0.02 0.02 3 6 0.02 0.01 0.00 0.03 -0.04 0.00 -0.01 0.02 -0.02 4 6 0.01 -0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.02 5 8 -0.03 0.00 -0.01 -0.02 0.00 -0.01 0.00 -0.01 0.00 6 1 0.36 0.13 -0.06 0.09 -0.01 0.01 0.22 0.12 -0.03 7 1 0.36 -0.13 -0.06 0.09 0.01 0.01 -0.22 0.12 0.03 8 8 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 9 8 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 10 6 0.02 -0.04 0.04 -0.03 -0.03 -0.01 -0.05 0.00 -0.01 11 6 0.01 0.07 -0.01 -0.03 -0.01 0.00 0.05 0.02 0.01 12 6 -0.07 0.02 -0.03 0.02 0.01 0.02 -0.02 -0.03 0.00 13 6 -0.07 -0.02 -0.03 0.02 -0.01 0.02 0.02 -0.03 0.00 14 6 0.01 -0.07 -0.01 -0.03 0.01 0.00 -0.05 0.02 -0.01 15 1 0.01 0.06 -0.04 0.00 -0.36 0.26 0.05 0.15 0.03 16 1 0.28 0.07 0.34 0.28 -0.01 0.08 0.52 0.03 0.13 17 1 -0.17 -0.12 -0.09 -0.08 -0.16 -0.04 -0.15 -0.25 -0.09 18 1 -0.17 0.12 -0.09 -0.08 0.16 -0.04 0.15 -0.25 0.09 19 1 0.28 -0.07 0.34 0.28 0.01 0.08 -0.52 0.03 -0.13 20 1 0.01 -0.19 0.19 -0.03 0.31 -0.27 0.04 -0.10 -0.08 21 6 0.02 0.04 0.04 -0.03 0.03 -0.01 0.05 0.00 0.01 22 1 0.01 -0.06 -0.04 0.00 0.36 0.26 -0.05 0.15 -0.03 23 1 0.01 0.19 0.19 -0.03 -0.31 -0.27 -0.04 -0.10 0.08 31 32 33 A A A Frequencies -- 1148.7577 1154.8783 1167.2546 Red. masses -- 1.1675 1.1611 1.1189 Frc consts -- 0.9078 0.9124 0.8982 IR Inten -- 0.5481 2.3620 1.2552 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 2 6 0.00 0.01 -0.02 0.03 0.02 0.00 0.00 -0.02 -0.02 3 6 0.00 -0.01 -0.02 -0.03 0.02 0.00 0.00 0.02 -0.02 4 6 -0.02 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 5 8 0.03 0.00 0.01 0.00 -0.04 0.00 0.00 0.00 0.00 6 1 -0.01 0.55 -0.23 0.29 0.10 -0.03 0.15 0.17 -0.09 7 1 -0.01 -0.55 -0.23 -0.29 0.10 0.03 0.15 -0.17 -0.09 8 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 10 6 -0.01 -0.04 0.01 -0.02 -0.02 0.03 -0.01 0.01 0.01 11 6 -0.01 -0.03 -0.02 0.01 -0.01 -0.05 0.01 0.05 0.01 12 6 0.04 -0.01 0.03 0.00 0.01 0.00 -0.03 0.01 -0.02 13 6 0.04 0.01 0.03 0.00 0.01 0.00 -0.03 -0.01 -0.02 14 6 -0.01 0.03 -0.02 -0.01 -0.01 0.05 0.01 -0.05 0.01 15 1 -0.01 -0.02 0.00 0.01 -0.01 0.05 0.02 -0.14 0.16 16 1 -0.31 -0.04 0.17 0.01 -0.01 -0.56 0.00 0.05 0.03 17 1 -0.02 -0.12 -0.03 0.07 0.11 0.03 0.30 0.52 0.15 18 1 -0.02 0.12 -0.03 -0.07 0.11 -0.03 0.30 -0.52 0.15 19 1 -0.31 0.04 0.17 -0.01 -0.01 0.56 0.00 -0.05 0.03 20 1 0.00 0.01 -0.04 0.03 -0.23 0.10 -0.01 0.08 -0.05 21 6 -0.01 0.04 0.01 0.02 -0.02 -0.03 -0.01 -0.01 0.01 22 1 -0.01 0.02 0.00 -0.01 -0.01 -0.05 0.02 0.14 0.16 23 1 0.00 -0.01 -0.04 -0.03 -0.23 -0.10 -0.01 -0.08 -0.05 34 35 36 A A A Frequencies -- 1171.5818 1218.8129 1241.5888 Red. masses -- 1.1811 1.1803 2.2754 Frc consts -- 0.9552 1.0330 2.0667 IR Inten -- 0.1792 1.2581 0.3934 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 0.02 -0.02 -0.04 2 6 0.00 0.00 0.01 0.04 0.03 -0.01 -0.15 0.13 -0.01 3 6 0.00 0.00 -0.01 0.04 -0.03 -0.01 -0.15 -0.13 -0.01 4 6 0.00 0.00 0.01 0.00 0.00 0.00 0.02 0.02 -0.04 5 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.02 0.00 0.02 6 1 0.13 0.11 -0.04 -0.02 0.02 -0.01 0.60 -0.12 0.06 7 1 -0.13 0.11 0.04 -0.02 -0.02 -0.01 0.60 0.12 0.06 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.04 0.02 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.04 0.02 10 6 0.09 0.00 0.00 0.00 -0.06 -0.02 0.01 -0.04 -0.01 11 6 0.01 0.00 -0.01 0.00 0.01 0.04 -0.06 -0.04 0.01 12 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.07 -0.01 0.02 13 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.07 0.01 0.02 14 6 -0.01 0.00 0.01 0.00 -0.01 0.04 -0.06 0.04 0.01 15 1 -0.03 -0.46 0.13 0.02 -0.35 0.21 -0.04 0.04 -0.13 16 1 0.19 0.01 -0.12 -0.09 -0.01 -0.33 -0.03 -0.04 -0.07 17 1 -0.04 -0.06 -0.02 -0.04 -0.03 0.01 0.10 0.06 0.09 18 1 0.04 -0.06 0.02 -0.04 0.03 0.01 0.10 -0.06 0.09 19 1 -0.19 0.01 0.12 -0.09 0.01 -0.33 -0.03 0.04 -0.07 20 1 -0.05 0.41 -0.09 0.00 -0.38 0.25 0.02 -0.09 0.02 21 6 -0.09 0.00 0.00 0.00 0.06 -0.02 0.01 0.04 -0.01 22 1 0.03 -0.46 -0.13 0.02 0.35 0.21 -0.04 -0.04 -0.13 23 1 0.05 0.41 0.09 0.00 0.38 0.25 0.02 0.09 0.02 37 38 39 A A A Frequencies -- 1256.3869 1285.2939 1302.5402 Red. masses -- 1.9805 1.5842 2.7875 Frc consts -- 1.8419 1.5419 2.7865 IR Inten -- 130.5410 63.8392 178.9954 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.07 -0.05 0.03 0.04 0.01 -0.11 -0.10 -0.06 2 6 -0.09 0.02 -0.01 0.00 -0.10 0.07 0.02 -0.08 0.11 3 6 0.09 0.02 0.01 0.00 -0.10 -0.07 -0.02 -0.08 -0.11 4 6 0.04 -0.07 0.05 -0.03 0.04 -0.01 0.11 -0.10 0.06 5 8 0.00 0.16 0.00 0.00 -0.08 0.00 0.00 0.18 0.00 6 1 0.42 -0.16 0.04 0.01 0.49 -0.17 0.10 0.41 -0.11 7 1 -0.42 -0.16 -0.04 -0.01 0.49 0.17 -0.10 0.41 0.11 8 8 -0.01 -0.03 -0.01 0.01 0.02 0.00 0.01 0.00 0.00 9 8 0.01 -0.03 0.01 -0.01 0.02 0.00 -0.01 0.00 0.00 10 6 -0.02 0.00 -0.01 -0.02 0.00 -0.01 0.01 0.02 -0.01 11 6 0.08 -0.01 0.01 0.04 0.02 0.01 -0.09 0.04 -0.01 12 6 -0.02 0.04 0.01 0.03 0.03 0.02 -0.01 -0.04 -0.01 13 6 0.02 0.04 -0.01 -0.03 0.03 -0.02 0.01 -0.04 0.01 14 6 -0.08 -0.01 -0.01 -0.04 0.02 -0.01 0.09 0.04 0.01 15 1 0.03 -0.01 0.06 0.01 -0.01 0.04 -0.03 -0.07 -0.01 16 1 -0.39 -0.02 -0.05 -0.36 0.01 0.05 0.10 0.04 0.16 17 1 -0.17 -0.22 -0.10 -0.14 -0.22 -0.07 0.20 0.30 0.12 18 1 0.17 -0.22 0.10 0.14 -0.22 0.07 -0.20 0.30 -0.12 19 1 0.39 -0.02 0.05 0.36 0.01 -0.05 -0.10 0.04 -0.16 20 1 0.01 0.02 -0.07 0.01 -0.02 -0.03 0.00 -0.17 0.16 21 6 0.02 0.00 0.01 0.02 0.00 0.01 -0.01 0.02 0.01 22 1 -0.03 -0.01 -0.06 -0.01 -0.01 -0.04 0.03 -0.07 0.01 23 1 -0.01 0.02 0.07 -0.01 -0.02 0.03 0.00 -0.17 -0.16 40 41 42 A A A Frequencies -- 1304.6150 1316.1800 1339.7915 Red. masses -- 6.6457 2.2248 2.6895 Frc consts -- 6.6643 2.2707 2.8444 IR Inten -- 5.8024 10.9437 2.6525 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.02 0.02 0.02 0.01 0.03 0.01 0.02 2 6 0.17 0.18 -0.08 0.02 0.00 -0.07 0.07 0.21 -0.01 3 6 0.17 -0.18 -0.08 -0.02 0.00 0.07 0.07 -0.21 -0.01 4 6 0.01 -0.01 0.02 -0.02 0.02 -0.01 0.03 -0.01 0.02 5 8 -0.07 0.00 -0.04 0.00 -0.04 0.00 -0.06 0.00 -0.03 6 1 0.17 0.21 -0.08 0.22 0.01 -0.05 -0.31 -0.24 0.16 7 1 0.17 -0.21 -0.08 -0.22 0.01 0.05 -0.31 0.24 0.16 8 8 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 8 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.01 0.25 -0.16 -0.01 0.03 0.06 0.00 -0.05 0.06 11 6 -0.10 0.01 0.30 0.07 0.01 -0.19 0.00 0.08 -0.10 12 6 -0.02 0.00 -0.04 -0.04 -0.03 0.01 -0.01 0.01 0.01 13 6 -0.02 0.00 -0.04 0.04 -0.03 -0.01 -0.01 -0.01 0.01 14 6 -0.10 -0.01 0.30 -0.07 0.01 0.19 0.00 -0.08 -0.10 15 1 -0.02 0.25 -0.18 0.02 -0.17 0.20 0.03 0.05 0.03 16 1 -0.12 0.01 0.15 -0.10 0.01 0.50 -0.34 0.06 0.32 17 1 -0.13 -0.04 0.11 0.11 0.17 0.02 0.08 0.12 0.00 18 1 -0.13 0.04 0.11 -0.11 0.17 -0.02 0.08 -0.12 0.00 19 1 -0.12 -0.01 0.15 0.10 0.01 -0.50 -0.34 -0.06 0.32 20 1 -0.02 0.07 0.03 0.02 -0.11 0.09 -0.03 0.03 0.06 21 6 0.01 -0.25 -0.16 0.01 0.03 -0.06 0.00 0.05 0.06 22 1 -0.02 -0.25 -0.18 -0.02 -0.17 -0.20 0.03 -0.05 0.03 23 1 -0.02 -0.07 0.03 -0.02 -0.11 -0.09 -0.03 -0.03 0.06 43 44 45 A A A Frequencies -- 1354.7059 1362.7443 1390.4149 Red. masses -- 2.7646 3.3146 1.9329 Frc consts -- 2.9894 3.6267 2.2017 IR Inten -- 3.0848 64.0407 23.6239 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.09 -0.06 -0.02 0.03 0.02 0.01 2 6 -0.11 0.03 0.02 0.21 0.01 -0.01 -0.12 -0.02 0.01 3 6 -0.11 -0.03 0.02 -0.21 0.01 0.01 0.12 -0.02 -0.01 4 6 0.01 0.00 0.00 0.09 -0.06 0.02 -0.03 0.02 -0.01 5 8 0.01 0.00 0.01 0.00 0.06 0.00 0.00 -0.02 0.00 6 1 0.12 -0.06 0.04 -0.18 0.00 0.01 0.22 0.08 -0.04 7 1 0.12 0.06 0.04 0.18 0.00 -0.01 -0.22 0.08 0.04 8 8 0.01 0.02 0.01 0.01 0.01 0.01 0.00 -0.01 0.00 9 8 0.01 -0.02 0.01 -0.01 0.01 -0.01 0.00 -0.01 0.00 10 6 -0.03 0.13 -0.05 0.00 -0.07 0.13 0.02 -0.10 0.07 11 6 0.20 -0.03 -0.01 0.02 -0.02 -0.10 -0.07 0.04 -0.04 12 6 -0.06 -0.01 -0.02 0.10 0.05 0.05 0.00 -0.01 0.01 13 6 -0.06 0.01 -0.02 -0.10 0.05 -0.05 0.00 -0.01 -0.01 14 6 0.20 0.03 -0.01 -0.02 -0.02 0.10 0.07 0.04 0.04 15 1 0.10 -0.22 0.36 -0.02 0.29 -0.18 0.15 0.43 -0.06 16 1 -0.31 -0.03 0.23 -0.06 -0.01 -0.03 0.07 0.04 0.01 17 1 -0.14 -0.17 -0.11 -0.14 -0.29 -0.07 0.07 0.09 0.03 18 1 -0.14 0.17 -0.11 0.14 -0.29 0.07 -0.07 0.09 -0.03 19 1 -0.31 0.03 0.23 0.06 -0.01 0.03 -0.07 0.04 -0.01 20 1 -0.03 0.00 0.06 0.01 0.29 -0.21 -0.18 0.38 0.06 21 6 -0.03 -0.13 -0.05 0.00 -0.07 -0.13 -0.02 -0.10 -0.07 22 1 0.10 0.22 0.36 0.02 0.29 0.18 -0.15 0.43 0.06 23 1 -0.03 0.00 0.06 -0.01 0.29 0.21 0.18 0.38 -0.06 46 47 48 A A A Frequencies -- 1391.4697 1404.2392 1417.5212 Red. masses -- 2.2306 1.5644 1.2105 Frc consts -- 2.5446 1.8176 1.4330 IR Inten -- 5.2246 0.0664 12.0022 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.03 -0.03 0.02 0.01 0.00 0.03 0.02 0.01 2 6 0.03 -0.02 0.02 -0.07 0.00 0.00 -0.02 -0.01 0.00 3 6 0.03 0.02 0.02 0.07 0.00 0.00 -0.02 0.01 0.00 4 6 -0.05 0.03 -0.03 -0.02 0.01 0.00 0.03 -0.02 0.01 5 8 0.05 0.00 0.02 0.00 -0.01 0.00 -0.02 0.00 -0.01 6 1 -0.06 -0.03 0.03 0.11 0.00 -0.01 0.01 0.02 -0.01 7 1 -0.06 0.03 0.03 -0.11 0.00 0.01 0.01 -0.02 -0.01 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 0.01 0.12 -0.03 0.02 0.04 0.07 0.00 -0.07 -0.05 11 6 -0.11 -0.06 -0.10 -0.08 -0.02 -0.03 0.00 0.00 0.02 12 6 0.07 -0.01 0.04 0.05 0.03 0.03 0.00 0.00 0.00 13 6 0.07 0.01 0.04 -0.05 0.03 -0.03 0.00 0.00 0.00 14 6 -0.11 0.06 -0.10 0.08 -0.02 0.03 0.00 0.00 0.02 15 1 0.11 -0.09 0.24 -0.33 -0.17 -0.33 0.32 0.29 0.23 16 1 0.18 -0.04 0.31 0.08 -0.02 0.06 0.01 0.00 -0.08 17 1 0.11 0.05 0.04 -0.03 -0.09 -0.02 0.00 -0.01 0.00 18 1 0.11 -0.05 0.04 0.03 -0.09 0.02 0.00 0.01 0.00 19 1 0.18 0.04 0.31 -0.08 -0.02 -0.06 0.01 0.00 -0.08 20 1 -0.10 -0.19 0.41 0.27 -0.21 -0.29 -0.29 0.28 0.28 21 6 0.01 -0.12 -0.03 -0.02 0.04 -0.07 0.00 0.07 -0.05 22 1 0.11 0.09 0.24 0.33 -0.17 0.33 0.32 -0.29 0.23 23 1 -0.10 0.19 0.41 -0.27 -0.21 0.29 -0.29 -0.28 0.28 49 50 51 A A A Frequencies -- 1418.7542 1419.5138 1812.2562 Red. masses -- 2.1898 7.0652 8.4138 Frc consts -- 2.5970 8.3879 16.2810 IR Inten -- 2.2439 137.3747 0.0227 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.33 0.21 0.15 0.00 0.00 0.00 2 6 0.02 -0.02 0.01 -0.12 -0.05 -0.04 -0.01 -0.01 0.00 3 6 -0.02 -0.02 -0.01 -0.12 0.05 -0.04 -0.01 0.01 0.00 4 6 0.00 0.00 0.00 0.33 -0.21 0.15 0.00 0.00 0.00 5 8 0.00 0.00 0.00 -0.26 0.00 -0.12 0.00 0.00 0.00 6 1 -0.04 0.05 -0.01 -0.14 0.21 -0.11 0.00 0.01 0.00 7 1 0.04 0.05 0.01 -0.14 -0.21 -0.11 0.00 -0.01 0.00 8 8 0.00 0.00 0.00 -0.02 0.01 -0.01 0.00 0.00 0.00 9 8 0.00 0.00 0.00 -0.02 -0.01 -0.01 0.00 0.00 0.00 10 6 -0.01 -0.03 0.08 0.01 0.07 0.01 0.00 0.01 -0.01 11 6 0.11 0.06 0.06 -0.08 -0.06 -0.05 -0.01 -0.05 -0.01 12 6 -0.13 -0.07 -0.07 0.06 -0.01 0.02 0.05 0.57 0.03 13 6 0.13 -0.07 0.07 0.06 0.01 0.02 0.05 -0.57 0.03 14 6 -0.11 0.06 -0.06 -0.08 0.06 -0.05 -0.01 0.05 -0.01 15 1 -0.18 0.05 -0.26 -0.12 -0.18 -0.03 0.00 -0.01 0.01 16 1 -0.11 0.05 -0.08 0.17 -0.04 0.07 -0.19 -0.01 -0.10 17 1 0.12 0.28 0.06 0.07 0.01 0.04 -0.28 0.13 -0.14 18 1 -0.12 0.28 -0.06 0.07 -0.01 0.04 -0.28 -0.13 -0.14 19 1 0.11 0.05 0.08 0.17 0.04 0.07 -0.19 0.01 -0.10 20 1 0.18 0.12 -0.42 0.10 -0.24 0.04 -0.01 -0.01 0.02 21 6 0.01 -0.03 -0.08 0.01 -0.07 0.01 0.00 -0.01 -0.01 22 1 0.18 0.05 0.26 -0.12 0.18 -0.03 0.00 0.01 0.01 23 1 -0.18 0.12 0.42 0.10 0.24 0.04 -0.01 0.01 0.02 52 53 54 A A A Frequencies -- 2096.3070 2172.9577 3022.3448 Red. masses -- 13.1952 13.0431 1.0901 Frc consts -- 34.1645 36.2854 5.8667 IR Inten -- 552.8729 100.7273 0.0013 Atom AN X Y Z X Y Z X Y Z 1 6 -0.30 0.48 -0.14 -0.26 0.53 -0.12 0.00 0.00 0.00 2 6 0.04 -0.04 0.02 0.06 0.00 0.03 0.00 0.00 0.00 3 6 -0.04 -0.04 -0.02 0.06 0.00 0.03 0.00 0.00 0.00 4 6 0.30 0.48 0.14 -0.26 -0.53 -0.12 0.00 0.00 0.00 5 8 0.00 0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 6 1 0.01 0.01 -0.04 0.00 0.02 -0.01 0.00 0.00 0.01 7 1 -0.01 0.01 0.04 0.00 -0.02 -0.01 0.00 0.00 -0.01 8 8 -0.17 -0.34 -0.08 0.16 0.32 0.07 0.00 0.00 0.00 9 8 0.17 -0.34 0.08 0.16 -0.32 0.07 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 11 6 -0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.34 -0.16 -0.25 16 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 19 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.01 0.00 0.00 0.44 0.19 0.24 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.34 -0.16 0.25 23 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.44 0.19 -0.24 55 56 57 A A A Frequencies -- 3044.6033 3056.7889 3064.6436 Red. masses -- 1.0968 1.0724 1.0727 Frc consts -- 5.9904 5.9038 5.9358 IR Inten -- 9.4242 9.6427 55.2161 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 -0.02 -0.05 0.00 -0.02 -0.05 3 6 0.00 0.00 0.00 0.00 -0.02 0.05 0.00 0.02 -0.05 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.01 0.02 0.02 0.25 0.66 0.02 0.26 0.65 7 1 0.00 -0.01 0.02 -0.02 0.25 -0.66 0.02 -0.26 0.65 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 0.06 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 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.32 0.16 0.24 0.00 0.00 0.00 0.01 0.00 0.00 16 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.06 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 0.00 0.00 19 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.06 0.00 20 1 -0.45 -0.20 -0.25 0.00 0.00 0.00 0.01 0.01 0.01 21 6 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.32 -0.16 0.24 0.00 0.00 0.00 0.01 0.00 0.00 23 1 -0.45 0.20 -0.25 0.00 0.00 0.00 0.01 -0.01 0.01 58 59 60 A A A Frequencies -- 3085.3144 3086.4978 3102.6498 Red. masses -- 1.0737 1.0744 1.0483 Frc consts -- 6.0220 6.0307 5.9457 IR Inten -- 34.6741 1.3168 5.7650 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.01 0.02 0.00 -0.02 -0.05 0.00 0.00 0.01 7 1 0.00 0.01 -0.02 0.00 0.02 -0.05 0.00 0.00 0.01 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 0.01 -0.01 0.02 0.04 11 6 0.00 -0.05 0.00 0.00 -0.05 0.00 0.00 0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 -0.05 0.00 0.00 0.05 0.00 0.00 -0.01 0.00 15 1 0.02 -0.01 -0.01 0.05 -0.02 -0.03 0.44 -0.18 -0.28 16 1 -0.02 0.71 -0.01 -0.02 0.69 -0.01 0.00 -0.08 0.00 17 1 0.00 -0.01 0.00 0.02 -0.02 0.01 0.00 0.00 0.00 18 1 0.00 -0.01 0.00 0.02 0.02 0.01 0.00 0.00 0.00 19 1 0.02 0.70 0.01 -0.02 -0.70 -0.01 0.00 0.08 0.00 20 1 -0.02 -0.01 -0.01 -0.04 -0.02 -0.02 -0.37 -0.14 -0.17 21 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.02 0.04 22 1 -0.02 -0.01 0.01 0.05 0.02 -0.03 0.44 0.18 -0.28 23 1 0.02 -0.01 0.01 -0.04 0.02 -0.02 -0.37 0.14 -0.17 61 62 63 A A A Frequencies -- 3105.0760 3223.1616 3235.3811 Red. masses -- 1.0514 1.0778 1.0914 Frc consts -- 5.9724 6.5971 6.7310 IR Inten -- 3.4689 45.5306 37.4982 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 8 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 1 0.00 0.00 0.00 0.00 0.00 0.00 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 -0.03 -0.03 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 -0.04 0.04 -0.02 0.04 -0.04 0.02 13 6 0.00 0.00 0.00 0.04 0.04 0.02 0.04 0.04 0.02 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.43 0.18 0.28 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 17 1 0.00 0.00 0.00 0.51 -0.42 0.25 -0.51 0.42 -0.25 18 1 0.00 0.00 0.00 -0.51 -0.42 -0.25 -0.51 -0.42 -0.25 19 1 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 20 1 0.39 0.15 0.18 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 -0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.43 0.18 -0.28 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.39 0.15 -0.18 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 8 and mass 15.99491 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 1 and mass 1.00783 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 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1392.310811998.213902676.12848 X 0.99999 0.00000 -0.00422 Y 0.00000 1.00000 0.00000 Z 0.00422 0.00000 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06221 0.04335 0.03237 Rotational constants (GHZ): 1.29622 0.90318 0.67439 Zero-point vibrational energy 503081.3 (Joules/Mol) 120.23931 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 101.57 213.79 242.78 281.69 384.37 (Kelvin) 494.01 556.06 582.51 648.96 725.55 842.70 905.65 937.58 939.19 996.00 1055.41 1158.38 1188.88 1228.15 1382.72 1398.06 1430.01 1468.80 1480.44 1491.99 1558.75 1564.08 1613.95 1618.26 1628.46 1652.80 1661.61 1679.42 1685.64 1753.60 1786.37 1807.66 1849.25 1874.06 1877.05 1893.69 1927.66 1949.12 1960.68 2000.49 2002.01 2020.38 2039.49 2041.27 2042.36 2607.43 3016.11 3126.40 4348.47 4380.50 4398.03 4409.33 4439.07 4440.78 4464.02 4467.51 4637.40 4654.99 Zero-point correction= 0.191614 (Hartree/Particle) Thermal correction to Energy= 0.200593 Thermal correction to Enthalpy= 0.201537 Thermal correction to Gibbs Free Energy= 0.157024 Sum of electronic and zero-point Energies= 0.031704 Sum of electronic and thermal Energies= 0.040683 Sum of electronic and thermal Enthalpies= 0.041627 Sum of electronic and thermal Free Energies= -0.002885 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 125.874 36.457 93.684 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.388 Vibrational 124.096 30.495 21.858 Vibration 1 0.598 1.968 4.137 Vibration 2 0.618 1.904 2.690 Vibration 3 0.625 1.881 2.450 Vibration 4 0.636 1.846 2.172 Vibration 5 0.672 1.733 1.615 Vibration 6 0.722 1.589 1.197 Vibration 7 0.755 1.499 1.014 Vibration 8 0.770 1.460 0.945 Vibration 9 0.810 1.359 0.793 Vibration 10 0.860 1.241 0.648 Vibration 11 0.943 1.062 0.475 Q Log10(Q) Ln(Q) Total Bot 0.594267D-72 -72.226018 -166.306553 Total V=0 0.812643D+16 15.909900 36.633898 Vib (Bot) 0.651444D-86 -86.186123 -198.450882 Vib (Bot) 1 0.292130D+01 0.465576 1.072028 Vib (Bot) 2 0.136518D+01 0.135191 0.311288 Vib (Bot) 3 0.119481D+01 0.077298 0.177985 Vib (Bot) 4 0.102006D+01 0.008625 0.019860 Vib (Bot) 5 0.724461D+00 -0.139985 -0.322327 Vib (Bot) 6 0.539640D+00 -0.267896 -0.616853 Vib (Bot) 7 0.465699D+00 -0.331895 -0.764216 Vib (Bot) 8 0.438666D+00 -0.357866 -0.824017 Vib (Bot) 9 0.379875D+00 -0.420359 -0.967913 Vib (Bot) 10 0.324676D+00 -0.488550 -1.124927 Vib (Bot) 11 0.258681D+00 -0.587235 -1.352158 Vib (V=0) 0.890830D+02 1.949795 4.489569 Vib (V=0) 1 0.346378D+01 0.539550 1.242360 Vib (V=0) 2 0.195387D+01 0.290895 0.669809 Vib (V=0) 3 0.179521D+01 0.254115 0.585121 Vib (V=0) 4 0.163601D+01 0.213786 0.492261 Vib (V=0) 5 0.138025D+01 0.139958 0.322266 Vib (V=0) 6 0.123567D+01 0.091903 0.211614 Vib (V=0) 7 0.118328D+01 0.073089 0.168293 Vib (V=0) 8 0.116515D+01 0.066383 0.152852 Vib (V=0) 9 0.112794D+01 0.052285 0.120390 Vib (V=0) 10 0.109617D+01 0.039877 0.091819 Vib (V=0) 11 0.106295D+01 0.026514 0.061051 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.976763D+06 5.989789 13.791999 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000879 0.000000085 -0.000004869 2 6 0.000015223 -0.000014767 -0.000021125 3 6 0.000015360 0.000014995 -0.000021271 4 6 -0.000000622 -0.000001073 -0.000005720 5 8 0.000035718 0.000000783 0.000013603 6 1 0.000007832 0.000003716 -0.000029472 7 1 0.000007805 -0.000003711 -0.000029018 8 8 0.000010269 0.000019409 0.000013405 9 8 0.000010322 -0.000019521 0.000013088 10 6 -0.000012687 0.000003645 0.000044005 11 6 -0.000032461 0.000000754 -0.000035321 12 6 -0.000006827 0.000007314 0.000008674 13 6 -0.000006634 -0.000007670 0.000008910 14 6 -0.000032538 0.000000037 -0.000035205 15 1 0.000003569 -0.000009125 0.000005835 16 1 -0.000016540 0.000009754 -0.000000563 17 1 0.000004834 0.000003010 0.000002588 18 1 0.000005112 -0.000002724 0.000002721 19 1 -0.000016515 -0.000010420 -0.000000620 20 1 0.000009459 0.000000330 0.000010408 21 6 -0.000012130 -0.000003280 0.000043298 22 1 0.000003030 0.000008786 0.000006064 23 1 0.000009301 -0.000000328 0.000010585 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044005 RMS 0.000015739 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 --- 0.00126 0.00432 0.00598 0.01171 0.01179 Eigenvalues --- 0.01402 0.01408 0.02802 0.03668 0.04047 Eigenvalues --- 0.04464 0.04800 0.04822 0.04969 0.04993 Eigenvalues --- 0.05129 0.05330 0.05425 0.05634 0.05797 Eigenvalues --- 0.06241 0.07757 0.07907 0.08917 0.11163 Eigenvalues --- 0.11341 0.12980 0.13364 0.14620 0.16519 Eigenvalues --- 0.18750 0.19743 0.21715 0.22304 0.25158 Eigenvalues --- 0.25598 0.26488 0.28567 0.32102 0.41166 Eigenvalues --- 0.43760 0.44589 0.57493 0.62816 0.62942 Eigenvalues --- 0.67261 0.73992 0.76156 0.79766 0.80343 Eigenvalues --- 0.80861 0.82291 0.82750 0.84275 0.84404 Eigenvalues --- 0.89361 0.89867 0.96289 0.97244 0.99724 Eigenvalues --- 1.62053 2.24633 2.38235 Angle between quadratic step and forces= 66.86 degrees. Linear search not attempted -- first point. TrRot= -0.000016 0.000001 0.000042 0.000000 -0.000017 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.66691 0.00000 0.00000 -0.00001 -0.00002 2.66689 Y1 -2.15996 0.00000 0.00000 -0.00001 -0.00001 -2.15997 Z1 -0.37185 0.00000 0.00000 0.00001 0.00009 -0.37175 X2 0.16595 0.00002 0.00000 0.00006 0.00007 0.16603 Y2 -1.46384 -0.00001 0.00000 -0.00004 -0.00004 -1.46388 Z2 -1.56049 -0.00002 0.00000 -0.00029 -0.00025 -1.56074 X3 0.16595 0.00002 0.00000 0.00006 0.00007 0.16602 Y3 1.46384 0.00001 0.00000 0.00004 0.00004 1.46388 Z3 -1.56050 -0.00002 0.00000 -0.00030 -0.00025 -1.56075 X4 2.66691 0.00000 0.00000 -0.00001 -0.00002 2.66689 Y4 2.15996 0.00000 0.00000 0.00002 0.00002 2.15998 Z4 -0.37185 -0.00001 0.00000 0.00000 0.00009 -0.37176 X5 4.05589 0.00004 0.00000 0.00010 0.00008 4.05597 Y5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 Z5 0.25192 0.00001 0.00000 -0.00014 -0.00002 0.25189 X6 0.10657 0.00001 0.00000 0.00031 0.00035 0.10692 Y6 -2.23280 0.00000 0.00000 0.00014 0.00014 -2.23266 Z6 -3.53340 -0.00003 0.00000 -0.00043 -0.00038 -3.53378 X7 0.10658 0.00001 0.00000 0.00030 0.00034 0.10692 Y7 2.23279 0.00000 0.00000 -0.00014 -0.00014 2.23265 Z7 -3.53340 -0.00003 0.00000 -0.00043 -0.00038 -3.53379 X8 3.68465 0.00001 0.00000 -0.00022 -0.00024 3.68440 Y8 4.17387 0.00002 0.00000 0.00000 0.00001 4.17387 Z8 0.09983 0.00001 0.00000 0.00060 0.00070 0.10053 X9 3.68465 0.00001 0.00000 -0.00022 -0.00024 3.68442 Y9 -4.17386 -0.00002 0.00000 0.00000 0.00000 -4.17386 Z9 0.09983 0.00001 0.00000 0.00061 0.00071 0.10054 X10 -1.94265 -0.00001 0.00000 0.00021 0.00015 -1.94250 Y10 1.44129 0.00000 0.00000 0.00001 0.00001 1.44130 Z10 2.65640 0.00004 0.00000 -0.00007 -0.00006 2.65634 X11 -2.12202 -0.00003 0.00000 -0.00004 -0.00006 -2.12207 Y11 2.43671 0.00000 0.00000 -0.00002 -0.00002 2.43669 Z11 -0.06233 -0.00004 0.00000 -0.00022 -0.00022 -0.06255 X12 -4.42734 -0.00001 0.00000 -0.00016 -0.00016 -4.42750 Y12 1.26996 0.00001 0.00000 0.00000 0.00000 1.26996 Z12 -1.24821 0.00001 0.00000 0.00011 0.00007 -1.24813 X13 -4.42734 -0.00001 0.00000 -0.00016 -0.00015 -4.42749 Y13 -1.26997 -0.00001 0.00000 0.00000 0.00000 -1.26997 Z13 -1.24820 0.00001 0.00000 0.00010 0.00007 -1.24813 X14 -2.12201 -0.00003 0.00000 -0.00004 -0.00006 -2.12207 Y14 -2.43671 0.00000 0.00000 0.00002 0.00002 -2.43669 Z14 -0.06232 -0.00004 0.00000 -0.00023 -0.00022 -0.06254 X15 -3.58335 0.00000 0.00000 0.00032 0.00024 -3.58310 Y15 2.17633 -0.00001 0.00000 -0.00011 -0.00011 2.17623 Z15 3.77032 0.00001 0.00000 0.00014 0.00012 3.77044 X16 -2.17375 -0.00002 0.00000 -0.00036 -0.00037 -2.17412 Y16 4.54885 0.00001 0.00000 0.00000 0.00000 4.54885 Z16 -0.08942 0.00000 0.00000 -0.00022 -0.00022 -0.08964 X17 -5.92120 0.00000 0.00000 -0.00022 -0.00020 -5.92140 Y17 2.48710 0.00000 0.00000 0.00008 0.00008 2.48718 Z17 -1.99263 0.00000 0.00000 0.00036 0.00031 -1.99232 X18 -5.92119 0.00001 0.00000 -0.00022 -0.00020 -5.92139 Y18 -2.48712 0.00000 0.00000 -0.00008 -0.00008 -2.48720 Z18 -1.99262 0.00000 0.00000 0.00036 0.00030 -1.99231 X19 -2.17374 -0.00002 0.00000 -0.00036 -0.00037 -2.17411 Y19 -4.54886 -0.00001 0.00000 0.00000 0.00000 -4.54886 Z19 -0.08940 0.00000 0.00000 -0.00023 -0.00022 -0.08962 X20 -0.17435 0.00001 0.00000 0.00031 0.00023 -0.17412 Y20 2.18000 0.00000 0.00000 -0.00001 -0.00001 2.17999 Z20 3.55762 0.00001 0.00000 -0.00018 -0.00014 3.55748 X21 -1.94263 -0.00001 0.00000 0.00020 0.00014 -1.94250 Y21 -1.44128 0.00000 0.00000 -0.00001 -0.00001 -1.44130 Z21 2.65641 0.00004 0.00000 -0.00007 -0.00006 2.65634 X22 -3.58331 0.00000 0.00000 0.00029 0.00022 -3.58310 Y22 -2.17633 0.00001 0.00000 0.00011 0.00011 -2.17622 Z22 3.77035 0.00001 0.00000 0.00012 0.00010 3.77045 X23 -0.17432 0.00001 0.00000 0.00028 0.00021 -0.17411 Y23 -2.17997 0.00000 0.00000 -0.00001 -0.00001 -2.17998 Z23 3.55761 0.00001 0.00000 -0.00017 -0.00013 3.55748 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000713 0.001800 YES RMS Displacement 0.000208 0.001200 YES Predicted change in Energy=-4.523469D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-269|Freq|RAM1|ZDO|C10H10O3|LL4010|07-Dec-2012|0||# freq am1 geom=connectivity||Title Card Required||0,1|C,1.41127,-1.143001,-0 .196774|C,0.087819,-0.774631,-0.825778|C,0.087818,0.774629,-0.825779|C ,1.411267,1.143003,-0.196772|O,2.146287,0.000001,0.133309|H,0.056396,- 1.181545,-1.869793|H,0.056398,1.18154,-1.869796|O,1.949831,2.208716,0. 052827|O,1.949835,-2.208713,0.052828|C,-1.028004,0.762698,1.405706|C,- 1.122922,1.289449,-0.032984|C,-2.342847,0.672033,-0.660523|C,-2.342846 ,-0.67204,-0.66052|C,-1.122919,-1.289451,-0.032979|H,-1.896225,1.15166 5,1.995169|H,-1.1503,2.40715,-0.047319|H,-3.133362,1.316118,-1.054453| H,-3.13336,-1.316129,-1.054447|H,-1.150295,-2.407151,-0.047309|H,-0.09 226,1.153606,1.882611|C,-1.027997,-0.762694,1.405709|H,-1.896208,-1.15 1666,1.995181|H,-0.092244,-1.153591,1.882606||Version=EM64W-G09RevC.01 |State=1-A|HF=-0.1599094|RMSD=2.732e-009|RMSF=1.574e-005|ZeroPoint=0.1 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Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 38 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 07 16:01:45 2012.